----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:27:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.595130640302433 0.000000000000000 0.000000000000000 b -3.797565320151216 6.577576079563475 0.000000000000000 c 0.000000000000000 0.000000000000000 17.629376120000000 Atomic positions (fractional): *1 Cr 0.33333333333333 0.66666666666667 0.31385629055191 51.996 2 Cr 0.66666666666667 0.33333333333333 0.81385629055191 51.996 3 Cr 0.66666666666667 0.33333333333333 0.68614370944809 51.996 4 Cr 0.33333333333333 0.66666666666667 0.18614370944809 51.996 *5 Br 0.81768921552341 0.18231078447659 0.60104245706453 79.904 6 Br 0.18231078447659 0.81768921552341 0.10104245706453 79.904 7 Br 0.18231078447659 0.36462156895318 0.10104245706453 79.904 8 Br 0.18231078447659 0.81768921552341 0.39895754293547 79.904 9 Br 0.63537843104682 0.81768921552341 0.10104245706453 79.904 10 Br 0.36462156895318 0.18231078447659 0.60104245706453 79.904 *11 Br 0.00010406287912 0.50005203143956 0.25000000000000 79.904 12 Br 0.81768921552341 0.63537843104682 0.60104245706453 79.904 13 Br 0.50005203143956 0.49994796856044 0.75000000000000 79.904 14 Br 0.49994796856044 0.99989593712088 0.25000000000000 79.904 15 Br 0.50005203143956 0.00010406287912 0.75000000000000 79.904 16 Br 0.99989593712088 0.49994796856044 0.75000000000000 79.904 17 Br 0.36462156895318 0.18231078447659 0.89895754293547 79.904 18 Br 0.49994796856044 0.50005203143956 0.25000000000000 79.904 19 Br 0.81768921552341 0.18231078447659 0.89895754293547 79.904 20 Br 0.18231078447659 0.36462156895318 0.39895754293547 79.904 21 Br 0.63537843104682 0.81768921552341 0.39895754293547 79.904 22 Br 0.81768921552341 0.63537843104682 0.89895754293547 79.904 *23 Cs 0.66666666666667 0.33333333333333 0.07110708204112 132.905 24 Cs 0.33333333333333 0.66666666666667 0.57110708204112 132.905 25 Cs 0.66666666666667 0.33333333333333 0.42889291795888 132.905 26 Cs 0.33333333333333 0.66666666666667 0.92889291795888 132.905 *27 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 28 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.595130640302433 0.000000000000000 0.000000000000000 b -3.797565320151216 6.577576079563475 0.000000000000000 c 0.000000000000000 0.000000000000000 17.629376120000000 Atomic positions (fractional): *1 Cr 0.33333333333333 0.66666666666667 0.31385629055191 51.996 > 1 2 Cr 0.66666666666667 0.33333333333333 0.81385629055191 51.996 > 2 3 Cr 0.66666666666667 0.33333333333333 0.68614370944809 51.996 > 3 4 Cr 0.33333333333333 0.66666666666667 0.18614370944809 51.996 > 4 *5 Br 0.81768921552341 0.18231078447659 0.60104245706453 79.904 > 5 6 Br 0.18231078447659 0.81768921552341 0.10104245706453 79.904 > 6 7 Br 0.18231078447659 0.36462156895318 0.10104245706453 79.904 > 7 8 Br 0.18231078447659 0.81768921552341 0.39895754293547 79.904 > 8 9 Br 0.63537843104682 0.81768921552341 0.10104245706453 79.904 > 9 10 Br 0.36462156895318 0.18231078447659 0.60104245706453 79.904 > 10 *11 Br 0.00010406287912 0.50005203143956 0.25000000000000 79.904 > 11 12 Br 0.81768921552341 0.63537843104682 0.60104245706453 79.904 > 12 13 Br 0.50005203143956 0.49994796856044 0.75000000000000 79.904 > 13 14 Br 0.49994796856044 0.99989593712088 0.25000000000000 79.904 > 14 15 Br 0.50005203143956 0.00010406287912 0.75000000000000 79.904 > 15 16 Br 0.99989593712088 0.49994796856044 0.75000000000000 79.904 > 16 17 Br 0.36462156895318 0.18231078447659 0.89895754293547 79.904 > 17 18 Br 0.49994796856044 0.50005203143956 0.25000000000000 79.904 > 18 19 Br 0.81768921552341 0.18231078447659 0.89895754293547 79.904 > 19 20 Br 0.18231078447659 0.36462156895318 0.39895754293547 79.904 > 20 21 Br 0.63537843104682 0.81768921552341 0.39895754293547 79.904 > 21 22 Br 0.81768921552341 0.63537843104682 0.89895754293547 79.904 > 22 *23 Cs 0.66666666666667 0.33333333333333 0.07110708204112 132.905 > 23 24 Cs 0.33333333333333 0.66666666666667 0.57110708204112 132.905 > 24 25 Cs 0.66666666666667 0.33333333333333 0.42889291795888 132.905 > 25 26 Cs 0.33333333333333 0.66666666666667 0.92889291795888 132.905 > 26 *27 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 27 28 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.190261280604865 0.000000000000000 0.000000000000000 b -7.595130640302432 13.155152159126949 0.000000000000000 c 0.000000000000000 0.000000000000000 17.629376120000000 Atomic positions (fractional): *1 Cr 0.16666666666667 0.33333333333333 0.31385629055191 51.996 > 1 2 Cr 0.66666666666667 0.33333333333333 0.31385629055191 51.996 > 1 3 Cr 0.16666666666667 0.83333333333333 0.31385629055191 51.996 > 1 4 Cr 0.66666666666667 0.83333333333333 0.31385629055191 51.996 > 1 5 Cr 0.33333333333333 0.16666666666667 0.81385629055191 51.996 > 2 6 Cr 0.83333333333333 0.16666666666667 0.81385629055191 51.996 > 2 7 Cr 0.33333333333333 0.66666666666667 0.81385629055191 51.996 > 2 8 Cr 0.83333333333333 0.66666666666667 0.81385629055191 51.996 > 2 9 Cr 0.33333333333333 0.16666666666667 0.68614370944809 51.996 > 3 10 Cr 0.83333333333333 0.16666666666667 0.68614370944809 51.996 > 3 11 Cr 0.33333333333333 0.66666666666667 0.68614370944809 51.996 > 3 12 Cr 0.83333333333333 0.66666666666667 0.68614370944809 51.996 > 3 13 Cr 0.16666666666667 0.33333333333333 0.18614370944809 51.996 > 4 14 Cr 0.66666666666667 0.33333333333333 0.18614370944809 51.996 > 4 15 Cr 0.16666666666667 0.83333333333333 0.18614370944809 51.996 > 4 16 Cr 0.66666666666667 0.83333333333333 0.18614370944809 51.996 > 4 *17 Br 0.40884460776170 0.09115539223830 0.60104245706453 79.904 > 5 18 Br 0.90884460776170 0.09115539223830 0.60104245706453 79.904 > 5 19 Br 0.40884460776170 0.59115539223830 0.60104245706453 79.904 > 5 20 Br 0.90884460776170 0.59115539223830 0.60104245706453 79.904 > 5 21 Br 0.09115539223830 0.40884460776170 0.10104245706453 79.904 > 6 22 Br 0.59115539223830 0.40884460776170 0.10104245706453 79.904 > 6 23 Br 0.09115539223830 0.90884460776170 0.10104245706453 79.904 > 6 24 Br 0.59115539223830 0.90884460776170 0.10104245706453 79.904 > 6 25 Br 0.09115539223830 0.18231078447659 0.10104245706453 79.904 > 7 26 Br 0.59115539223830 0.18231078447659 0.10104245706453 79.904 > 7 27 Br 0.09115539223830 0.68231078447659 0.10104245706453 79.904 > 7 28 Br 0.59115539223830 0.68231078447659 0.10104245706453 79.904 > 7 29 Br 0.09115539223830 0.40884460776170 0.39895754293547 79.904 > 8 30 Br 0.59115539223830 0.40884460776170 0.39895754293547 79.904 > 8 31 Br 0.09115539223830 0.90884460776170 0.39895754293547 79.904 > 8 32 Br 0.59115539223830 0.90884460776170 0.39895754293547 79.904 > 8 33 Br 0.31768921552341 0.40884460776170 0.10104245706453 79.904 > 9 34 Br 0.81768921552341 0.40884460776170 0.10104245706453 79.904 > 9 35 Br 0.31768921552341 0.90884460776170 0.10104245706453 79.904 > 9 36 Br 0.81768921552341 0.90884460776170 0.10104245706453 79.904 > 9 37 Br 0.18231078447659 0.09115539223830 0.60104245706453 79.904 > 10 38 Br 0.68231078447659 0.09115539223830 0.60104245706453 79.904 > 10 39 Br 0.18231078447659 0.59115539223830 0.60104245706453 79.904 > 10 40 Br 0.68231078447659 0.59115539223830 0.60104245706453 79.904 > 10 *41 Br 0.00005203143956 0.25002601571978 0.25000000000000 79.904 > 11 42 Br 0.50005203143956 0.25002601571978 0.25000000000000 79.904 > 11 43 Br 0.00005203143956 0.75002601571978 0.25000000000000 79.904 > 11 44 Br 0.50005203143956 0.75002601571978 0.25000000000000 79.904 > 11 45 Br 0.40884460776170 0.31768921552341 0.60104245706453 79.904 > 12 46 Br 0.90884460776170 0.31768921552341 0.60104245706453 79.904 > 12 47 Br 0.40884460776170 0.81768921552341 0.60104245706453 79.904 > 12 48 Br 0.90884460776170 0.81768921552341 0.60104245706453 79.904 > 12 49 Br 0.25002601571978 0.24997398428022 0.75000000000000 79.904 > 13 50 Br 0.75002601571978 0.24997398428022 0.75000000000000 79.904 > 13 51 Br 0.25002601571978 0.74997398428022 0.75000000000000 79.904 > 13 52 Br 0.75002601571978 0.74997398428022 0.75000000000000 79.904 > 13 53 Br 0.24997398428022 0.49994796856044 0.25000000000000 79.904 > 14 54 Br 0.74997398428022 0.49994796856044 0.25000000000000 79.904 > 14 55 Br 0.24997398428022 0.99994796856044 0.25000000000000 79.904 > 14 56 Br 0.74997398428022 0.99994796856044 0.25000000000000 79.904 > 14 57 Br 0.25002601571978 0.00005203143956 0.75000000000000 79.904 > 15 58 Br 0.75002601571978 0.00005203143956 0.75000000000000 79.904 > 15 59 Br 0.25002601571978 0.50005203143956 0.75000000000000 79.904 > 15 60 Br 0.75002601571978 0.50005203143956 0.75000000000000 79.904 > 15 61 Br 0.49994796856044 0.24997398428022 0.75000000000000 79.904 > 16 62 Br 0.99994796856044 0.24997398428022 0.75000000000000 79.904 > 16 63 Br 0.49994796856044 0.74997398428022 0.75000000000000 79.904 > 16 64 Br 0.99994796856044 0.74997398428022 0.75000000000000 79.904 > 16 65 Br 0.18231078447659 0.09115539223830 0.89895754293547 79.904 > 17 66 Br 0.68231078447659 0.09115539223830 0.89895754293547 79.904 > 17 67 Br 0.18231078447659 0.59115539223830 0.89895754293547 79.904 > 17 68 Br 0.68231078447659 0.59115539223830 0.89895754293547 79.904 > 17 69 Br 0.24997398428022 0.25002601571978 0.25000000000000 79.904 > 18 70 Br 0.74997398428022 0.25002601571978 0.25000000000000 79.904 > 18 71 Br 0.24997398428022 0.75002601571978 0.25000000000000 79.904 > 18 72 Br 0.74997398428022 0.75002601571978 0.25000000000000 79.904 > 18 73 Br 0.40884460776170 0.09115539223830 0.89895754293547 79.904 > 19 74 Br 0.90884460776170 0.09115539223830 0.89895754293547 79.904 > 19 75 Br 0.40884460776170 0.59115539223830 0.89895754293547 79.904 > 19 76 Br 0.90884460776170 0.59115539223830 0.89895754293547 79.904 > 19 77 Br 0.09115539223830 0.18231078447659 0.39895754293547 79.904 > 20 78 Br 0.59115539223830 0.18231078447659 0.39895754293547 79.904 > 20 79 Br 0.09115539223830 0.68231078447659 0.39895754293547 79.904 > 20 80 Br 0.59115539223830 0.68231078447659 0.39895754293547 79.904 > 20 81 Br 0.31768921552341 0.40884460776170 0.39895754293547 79.904 > 21 82 Br 0.81768921552341 0.40884460776170 0.39895754293547 79.904 > 21 83 Br 0.31768921552341 0.90884460776170 0.39895754293547 79.904 > 21 84 Br 0.81768921552341 0.90884460776170 0.39895754293547 79.904 > 21 85 Br 0.40884460776170 0.31768921552341 0.89895754293547 79.904 > 22 86 Br 0.90884460776170 0.31768921552341 0.89895754293547 79.904 > 22 87 Br 0.40884460776170 0.81768921552341 0.89895754293547 79.904 > 22 88 Br 0.90884460776170 0.81768921552341 0.89895754293547 79.904 > 22 *89 Cs 0.33333333333333 0.16666666666667 0.07110708204112 132.905 > 23 90 Cs 0.83333333333333 0.16666666666667 0.07110708204112 132.905 > 23 91 Cs 0.33333333333333 0.66666666666667 0.07110708204112 132.905 > 23 92 Cs 0.83333333333333 0.66666666666667 0.07110708204112 132.905 > 23 93 Cs 0.16666666666667 0.33333333333333 0.57110708204112 132.905 > 24 94 Cs 0.66666666666667 0.33333333333333 0.57110708204112 132.905 > 24 95 Cs 0.16666666666667 0.83333333333333 0.57110708204112 132.905 > 24 96 Cs 0.66666666666667 0.83333333333333 0.57110708204112 132.905 > 24 97 Cs 0.33333333333333 0.16666666666667 0.42889291795888 132.905 > 25 98 Cs 0.83333333333333 0.16666666666667 0.42889291795888 132.905 > 25 99 Cs 0.33333333333333 0.66666666666667 0.42889291795888 132.905 > 25 100 Cs 0.83333333333333 0.66666666666667 0.42889291795888 132.905 > 25 101 Cs 0.16666666666667 0.33333333333333 0.92889291795888 132.905 > 26 102 Cs 0.66666666666667 0.33333333333333 0.92889291795888 132.905 > 26 103 Cs 0.16666666666667 0.83333333333333 0.92889291795888 132.905 > 26 104 Cs 0.66666666666667 0.83333333333333 0.92889291795888 132.905 > 26 *105 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 27 106 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 27 107 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 27 108 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 27 109 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 28 110 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 28 111 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 28 112 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9814294 -0.0000000 0.0000000 0.0000000 3.9814294 0.0000000 0.0000000 0.0000000 4.7654014 -------------------------- Born effective charges -------------------------- 1 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 2 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 3 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 4 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 5 Br -1.0180851 0.2810770 0.4833050 0.2810770 -0.6935253 -0.2790363 0.5173704 -0.2987040 -1.1535835 6 Br -1.0180851 0.2810770 -0.4833050 0.2810770 -0.6935253 0.2790363 -0.5173704 0.2987040 -1.1535835 7 Br -0.5312454 0.0000000 0.0000000 0.0000000 -1.1803649 -0.5580726 -0.0000000 -0.5974079 -1.1535835 8 Br -1.0180851 0.2810770 0.4833050 0.2810770 -0.6935253 -0.2790363 0.5173704 -0.2987040 -1.1535835 9 Br -1.0180851 -0.2810770 0.4833050 -0.2810770 -0.6935253 0.2790363 0.5173704 0.2987040 -1.1535835 10 Br -1.0180851 -0.2810770 -0.4833050 -0.2810770 -0.6935253 -0.2790363 -0.5173704 -0.2987040 -1.1535835 11 Br -1.0366512 -0.4740394 0.0000000 -0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 12 Br -0.5312454 0.0000000 -0.0000000 0.0000000 -1.1803649 0.5580726 -0.0000000 0.5974079 -1.1535835 13 Br -1.0366512 0.4740394 0.0000000 0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 14 Br -0.2155909 0.0000000 0.0000000 0.0000000 -1.3103380 0.0000000 -0.0000000 -0.0000000 -0.5979098 15 Br -0.2155909 0.0000000 0.0000000 0.0000000 -1.3103380 0.0000000 -0.0000000 -0.0000000 -0.5979098 16 Br -1.0366512 -0.4740394 0.0000000 -0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 17 Br -1.0180851 -0.2810770 0.4833050 -0.2810770 -0.6935253 0.2790363 0.5173704 0.2987040 -1.1535835 18 Br -1.0366512 0.4740394 0.0000000 0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 19 Br -1.0180851 0.2810770 -0.4833050 0.2810770 -0.6935253 0.2790363 -0.5173704 0.2987040 -1.1535835 20 Br -0.5312454 0.0000000 -0.0000000 0.0000000 -1.1803649 0.5580726 -0.0000000 0.5974079 -1.1535835 21 Br -1.0180851 -0.2810770 -0.4833050 -0.2810770 -0.6935253 -0.2790363 -0.5173704 -0.2987040 -1.1535835 22 Br -0.5312454 0.0000000 0.0000000 0.0000000 -1.1803649 -0.5580726 -0.0000000 -0.5974079 -1.1535835 23 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 24 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 25 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 26 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 27 Cs 1.4952532 -0.0000000 0.0000000 0.0000000 1.4952532 0.0000000 -0.0000000 -0.0000000 0.6604858 28 Cs 1.4952532 -0.0000000 0.0000000 0.0000000 1.4952532 0.0000000 -0.0000000 -0.0000000 0.6604858 ---------------------------------------------------------------------------- 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: 698 Number of blocks in projector: 530 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (698, 684), data: False |-- (134, 129), data: True |-- (232, 230), data: True |-- (332, 325), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.577 Solver_block: 160 / 160 - Time: 0.391 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.984 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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: 698 Number of blocks in projector: 530 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (698, 684), data: False |-- (134, 129), data: True |-- (232, 230), data: True |-- (332, 325), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:27:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:27:12]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.595130640302433 0.000000000000000 0.000000000000000 b -3.797565320151216 6.577576079563475 0.000000000000000 c 0.000000000000000 0.000000000000000 17.629376120000000 Atomic positions (fractional): 1 Cr 0.33333333333333 0.66666666666667 0.31385629055191 51.996 2 Cr 0.66666666666667 0.33333333333333 0.81385629055191 51.996 3 Cr 0.66666666666667 0.33333333333333 0.68614370944809 51.996 4 Cr 0.33333333333333 0.66666666666667 0.18614370944809 51.996 5 Br 0.81768921552341 0.18231078447659 0.60104245706453 79.904 6 Br 0.18231078447659 0.81768921552341 0.10104245706453 79.904 7 Br 0.18231078447659 0.36462156895318 0.10104245706453 79.904 8 Br 0.18231078447659 0.81768921552341 0.39895754293547 79.904 9 Br 0.63537843104682 0.81768921552341 0.10104245706453 79.904 10 Br 0.36462156895318 0.18231078447659 0.60104245706453 79.904 11 Br 0.00010406287912 0.50005203143956 0.25000000000000 79.904 12 Br 0.81768921552341 0.63537843104682 0.60104245706453 79.904 13 Br 0.50005203143956 0.49994796856044 0.75000000000000 79.904 14 Br 0.49994796856044 0.99989593712088 0.25000000000000 79.904 15 Br 0.50005203143956 0.00010406287912 0.75000000000000 79.904 16 Br 0.99989593712088 0.49994796856044 0.75000000000000 79.904 17 Br 0.36462156895318 0.18231078447659 0.89895754293547 79.904 18 Br 0.49994796856044 0.50005203143956 0.25000000000000 79.904 19 Br 0.81768921552341 0.18231078447659 0.89895754293547 79.904 20 Br 0.18231078447659 0.36462156895318 0.39895754293547 79.904 21 Br 0.63537843104682 0.81768921552341 0.39895754293547 79.904 22 Br 0.81768921552341 0.63537843104682 0.89895754293547 79.904 23 Cs 0.66666666666667 0.33333333333333 0.07110708204112 132.905 24 Cs 0.33333333333333 0.66666666666667 0.57110708204112 132.905 25 Cs 0.66666666666667 0.33333333333333 0.42889291795888 132.905 26 Cs 0.33333333333333 0.66666666666667 0.92889291795888 132.905 27 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 28 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.190261280604865 0.000000000000000 0.000000000000000 b -7.595130640302432 13.155152159126949 0.000000000000000 c 0.000000000000000 0.000000000000000 17.629376120000000 Atomic positions (fractional): 1 Cr 0.16666666666667 0.33333333333333 0.31385629055191 51.996 > 1 2 Cr 0.66666666666667 0.33333333333333 0.31385629055191 51.996 > 1 3 Cr 0.16666666666667 0.83333333333333 0.31385629055191 51.996 > 1 4 Cr 0.66666666666667 0.83333333333333 0.31385629055191 51.996 > 1 5 Cr 0.33333333333333 0.16666666666667 0.81385629055191 51.996 > 5 6 Cr 0.83333333333333 0.16666666666667 0.81385629055191 51.996 > 5 7 Cr 0.33333333333333 0.66666666666667 0.81385629055191 51.996 > 5 8 Cr 0.83333333333333 0.66666666666667 0.81385629055191 51.996 > 5 9 Cr 0.33333333333333 0.16666666666667 0.68614370944809 51.996 > 9 10 Cr 0.83333333333333 0.16666666666667 0.68614370944809 51.996 > 9 11 Cr 0.33333333333333 0.66666666666667 0.68614370944809 51.996 > 9 12 Cr 0.83333333333333 0.66666666666667 0.68614370944809 51.996 > 9 13 Cr 0.16666666666667 0.33333333333333 0.18614370944809 51.996 > 13 14 Cr 0.66666666666667 0.33333333333333 0.18614370944809 51.996 > 13 15 Cr 0.16666666666667 0.83333333333333 0.18614370944809 51.996 > 13 16 Cr 0.66666666666667 0.83333333333333 0.18614370944809 51.996 > 13 17 Br 0.40884460776170 0.09115539223830 0.60104245706453 79.904 > 17 18 Br 0.90884460776170 0.09115539223830 0.60104245706453 79.904 > 17 19 Br 0.40884460776170 0.59115539223830 0.60104245706453 79.904 > 17 20 Br 0.90884460776170 0.59115539223830 0.60104245706453 79.904 > 17 21 Br 0.09115539223830 0.40884460776170 0.10104245706453 79.904 > 21 22 Br 0.59115539223830 0.40884460776170 0.10104245706453 79.904 > 21 23 Br 0.09115539223830 0.90884460776170 0.10104245706453 79.904 > 21 24 Br 0.59115539223830 0.90884460776170 0.10104245706453 79.904 > 21 25 Br 0.09115539223830 0.18231078447659 0.10104245706453 79.904 > 25 26 Br 0.59115539223830 0.18231078447659 0.10104245706453 79.904 > 25 27 Br 0.09115539223830 0.68231078447659 0.10104245706453 79.904 > 25 28 Br 0.59115539223830 0.68231078447659 0.10104245706453 79.904 > 25 29 Br 0.09115539223830 0.40884460776170 0.39895754293547 79.904 > 29 30 Br 0.59115539223830 0.40884460776170 0.39895754293547 79.904 > 29 31 Br 0.09115539223830 0.90884460776170 0.39895754293547 79.904 > 29 32 Br 0.59115539223830 0.90884460776170 0.39895754293547 79.904 > 29 33 Br 0.31768921552341 0.40884460776170 0.10104245706453 79.904 > 33 34 Br 0.81768921552341 0.40884460776170 0.10104245706453 79.904 > 33 35 Br 0.31768921552341 0.90884460776170 0.10104245706453 79.904 > 33 36 Br 0.81768921552341 0.90884460776170 0.10104245706453 79.904 > 33 37 Br 0.18231078447659 0.09115539223830 0.60104245706453 79.904 > 37 38 Br 0.68231078447659 0.09115539223830 0.60104245706453 79.904 > 37 39 Br 0.18231078447659 0.59115539223830 0.60104245706453 79.904 > 37 40 Br 0.68231078447659 0.59115539223830 0.60104245706453 79.904 > 37 41 Br 0.00005203143956 0.25002601571978 0.25000000000000 79.904 > 41 42 Br 0.50005203143956 0.25002601571978 0.25000000000000 79.904 > 41 43 Br 0.00005203143956 0.75002601571978 0.25000000000000 79.904 > 41 44 Br 0.50005203143956 0.75002601571978 0.25000000000000 79.904 > 41 45 Br 0.40884460776170 0.31768921552341 0.60104245706453 79.904 > 45 46 Br 0.90884460776170 0.31768921552341 0.60104245706453 79.904 > 45 47 Br 0.40884460776170 0.81768921552341 0.60104245706453 79.904 > 45 48 Br 0.90884460776170 0.81768921552341 0.60104245706453 79.904 > 45 49 Br 0.25002601571978 0.24997398428022 0.75000000000000 79.904 > 49 50 Br 0.75002601571978 0.24997398428022 0.75000000000000 79.904 > 49 51 Br 0.25002601571978 0.74997398428022 0.75000000000000 79.904 > 49 52 Br 0.75002601571978 0.74997398428022 0.75000000000000 79.904 > 49 53 Br 0.24997398428022 0.49994796856044 0.25000000000000 79.904 > 53 54 Br 0.74997398428022 0.49994796856044 0.25000000000000 79.904 > 53 55 Br 0.24997398428022 0.99994796856044 0.25000000000000 79.904 > 53 56 Br 0.74997398428022 0.99994796856044 0.25000000000000 79.904 > 53 57 Br 0.25002601571978 0.00005203143956 0.75000000000000 79.904 > 57 58 Br 0.75002601571978 0.00005203143956 0.75000000000000 79.904 > 57 59 Br 0.25002601571978 0.50005203143956 0.75000000000000 79.904 > 57 60 Br 0.75002601571978 0.50005203143956 0.75000000000000 79.904 > 57 61 Br 0.49994796856044 0.24997398428022 0.75000000000000 79.904 > 61 62 Br 0.99994796856044 0.24997398428022 0.75000000000000 79.904 > 61 63 Br 0.49994796856044 0.74997398428022 0.75000000000000 79.904 > 61 64 Br 0.99994796856044 0.74997398428022 0.75000000000000 79.904 > 61 65 Br 0.18231078447659 0.09115539223830 0.89895754293547 79.904 > 65 66 Br 0.68231078447659 0.09115539223830 0.89895754293547 79.904 > 65 67 Br 0.18231078447659 0.59115539223830 0.89895754293547 79.904 > 65 68 Br 0.68231078447659 0.59115539223830 0.89895754293547 79.904 > 65 69 Br 0.24997398428022 0.25002601571978 0.25000000000000 79.904 > 69 70 Br 0.74997398428022 0.25002601571978 0.25000000000000 79.904 > 69 71 Br 0.24997398428022 0.75002601571978 0.25000000000000 79.904 > 69 72 Br 0.74997398428022 0.75002601571978 0.25000000000000 79.904 > 69 73 Br 0.40884460776170 0.09115539223830 0.89895754293547 79.904 > 73 74 Br 0.90884460776170 0.09115539223830 0.89895754293547 79.904 > 73 75 Br 0.40884460776170 0.59115539223830 0.89895754293547 79.904 > 73 76 Br 0.90884460776170 0.59115539223830 0.89895754293547 79.904 > 73 77 Br 0.09115539223830 0.18231078447659 0.39895754293547 79.904 > 77 78 Br 0.59115539223830 0.18231078447659 0.39895754293547 79.904 > 77 79 Br 0.09115539223830 0.68231078447659 0.39895754293547 79.904 > 77 80 Br 0.59115539223830 0.68231078447659 0.39895754293547 79.904 > 77 81 Br 0.31768921552341 0.40884460776170 0.39895754293547 79.904 > 81 82 Br 0.81768921552341 0.40884460776170 0.39895754293547 79.904 > 81 83 Br 0.31768921552341 0.90884460776170 0.39895754293547 79.904 > 81 84 Br 0.81768921552341 0.90884460776170 0.39895754293547 79.904 > 81 85 Br 0.40884460776170 0.31768921552341 0.89895754293547 79.904 > 85 86 Br 0.90884460776170 0.31768921552341 0.89895754293547 79.904 > 85 87 Br 0.40884460776170 0.81768921552341 0.89895754293547 79.904 > 85 88 Br 0.90884460776170 0.81768921552341 0.89895754293547 79.904 > 85 89 Cs 0.33333333333333 0.16666666666667 0.07110708204112 132.905 > 89 90 Cs 0.83333333333333 0.16666666666667 0.07110708204112 132.905 > 89 91 Cs 0.33333333333333 0.66666666666667 0.07110708204112 132.905 > 89 92 Cs 0.83333333333333 0.66666666666667 0.07110708204112 132.905 > 89 93 Cs 0.16666666666667 0.33333333333333 0.57110708204112 132.905 > 93 94 Cs 0.66666666666667 0.33333333333333 0.57110708204112 132.905 > 93 95 Cs 0.16666666666667 0.83333333333333 0.57110708204112 132.905 > 93 96 Cs 0.66666666666667 0.83333333333333 0.57110708204112 132.905 > 93 97 Cs 0.33333333333333 0.16666666666667 0.42889291795888 132.905 > 97 98 Cs 0.83333333333333 0.16666666666667 0.42889291795888 132.905 > 97 99 Cs 0.33333333333333 0.66666666666667 0.42889291795888 132.905 > 97 100 Cs 0.83333333333333 0.66666666666667 0.42889291795888 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.92889291795888 132.905 > 101 102 Cs 0.66666666666667 0.33333333333333 0.92889291795888 132.905 > 101 103 Cs 0.16666666666667 0.83333333333333 0.92889291795888 132.905 > 101 104 Cs 0.66666666666667 0.83333333333333 0.92889291795888 132.905 > 101 105 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 105 106 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 105 107 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 105 108 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 105 109 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 109 110 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 109 111 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 109 112 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9814294 -0.0000000 0.0000000 0.0000000 3.9814294 0.0000000 0.0000000 0.0000000 4.7654014 -------------------------- Born effective charges -------------------------- 1 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 2 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 3 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 4 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 5 Br -1.0180851 0.2810770 0.4833050 0.2810770 -0.6935253 -0.2790363 0.5173704 -0.2987040 -1.1535835 6 Br -1.0180851 0.2810770 -0.4833050 0.2810770 -0.6935253 0.2790363 -0.5173704 0.2987040 -1.1535835 7 Br -0.5312454 0.0000000 0.0000000 0.0000000 -1.1803649 -0.5580726 -0.0000000 -0.5974079 -1.1535835 8 Br -1.0180851 0.2810770 0.4833050 0.2810770 -0.6935253 -0.2790363 0.5173704 -0.2987040 -1.1535835 9 Br -1.0180851 -0.2810770 0.4833050 -0.2810770 -0.6935253 0.2790363 0.5173704 0.2987040 -1.1535835 10 Br -1.0180851 -0.2810770 -0.4833050 -0.2810770 -0.6935253 -0.2790363 -0.5173704 -0.2987040 -1.1535835 11 Br -1.0366512 -0.4740394 0.0000000 -0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 12 Br -0.5312454 0.0000000 -0.0000000 0.0000000 -1.1803649 0.5580726 -0.0000000 0.5974079 -1.1535835 13 Br -1.0366512 0.4740394 0.0000000 0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 14 Br -0.2155909 0.0000000 0.0000000 0.0000000 -1.3103380 0.0000000 -0.0000000 -0.0000000 -0.5979098 15 Br -0.2155909 0.0000000 0.0000000 0.0000000 -1.3103380 0.0000000 -0.0000000 -0.0000000 -0.5979098 16 Br -1.0366512 -0.4740394 0.0000000 -0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 17 Br -1.0180851 -0.2810770 0.4833050 -0.2810770 -0.6935253 0.2790363 0.5173704 0.2987040 -1.1535835 18 Br -1.0366512 0.4740394 0.0000000 0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 19 Br -1.0180851 0.2810770 -0.4833050 0.2810770 -0.6935253 0.2790363 -0.5173704 0.2987040 -1.1535835 20 Br -0.5312454 0.0000000 -0.0000000 0.0000000 -1.1803649 0.5580726 -0.0000000 0.5974079 -1.1535835 21 Br -1.0180851 -0.2810770 -0.4833050 -0.2810770 -0.6935253 -0.2790363 -0.5173704 -0.2987040 -1.1535835 22 Br -0.5312454 0.0000000 0.0000000 0.0000000 -1.1803649 -0.5580726 -0.0000000 -0.5974079 -1.1535835 23 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 24 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 25 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 26 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 27 Cs 1.4952532 -0.0000000 0.0000000 0.0000000 1.4952532 0.0000000 -0.0000000 -0.0000000 0.6604858 28 Cs 1.4952532 -0.0000000 0.0000000 0.0000000 1.4952532 0.0000000 -0.0000000 -0.0000000 0.6604858 ---------------------------------------------------------------------------- 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 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:27:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:27:27]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.595130640302433 0.000000000000000 0.000000000000000 b -3.797565320151216 6.577576079563475 0.000000000000000 c 0.000000000000000 0.000000000000000 17.629376120000000 Atomic positions (fractional): 1 Cr 0.33333333333333 0.66666666666667 0.31385629055191 51.996 2 Cr 0.66666666666667 0.33333333333333 0.81385629055191 51.996 3 Cr 0.66666666666667 0.33333333333333 0.68614370944809 51.996 4 Cr 0.33333333333333 0.66666666666667 0.18614370944809 51.996 5 Br 0.81768921552341 0.18231078447659 0.60104245706453 79.904 6 Br 0.18231078447659 0.81768921552341 0.10104245706453 79.904 7 Br 0.18231078447659 0.36462156895318 0.10104245706453 79.904 8 Br 0.18231078447659 0.81768921552341 0.39895754293547 79.904 9 Br 0.63537843104682 0.81768921552341 0.10104245706453 79.904 10 Br 0.36462156895318 0.18231078447659 0.60104245706453 79.904 11 Br 0.00010406287912 0.50005203143956 0.25000000000000 79.904 12 Br 0.81768921552341 0.63537843104682 0.60104245706453 79.904 13 Br 0.50005203143956 0.49994796856044 0.75000000000000 79.904 14 Br 0.49994796856044 0.99989593712088 0.25000000000000 79.904 15 Br 0.50005203143956 0.00010406287912 0.75000000000000 79.904 16 Br 0.99989593712088 0.49994796856044 0.75000000000000 79.904 17 Br 0.36462156895318 0.18231078447659 0.89895754293547 79.904 18 Br 0.49994796856044 0.50005203143956 0.25000000000000 79.904 19 Br 0.81768921552341 0.18231078447659 0.89895754293547 79.904 20 Br 0.18231078447659 0.36462156895318 0.39895754293547 79.904 21 Br 0.63537843104682 0.81768921552341 0.39895754293547 79.904 22 Br 0.81768921552341 0.63537843104682 0.89895754293547 79.904 23 Cs 0.66666666666667 0.33333333333333 0.07110708204112 132.905 24 Cs 0.33333333333333 0.66666666666667 0.57110708204112 132.905 25 Cs 0.66666666666667 0.33333333333333 0.42889291795888 132.905 26 Cs 0.33333333333333 0.66666666666667 0.92889291795888 132.905 27 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 28 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.190261280604865 0.000000000000000 0.000000000000000 b -7.595130640302432 13.155152159126949 0.000000000000000 c 0.000000000000000 0.000000000000000 17.629376120000000 Atomic positions (fractional): 1 Cr 0.16666666666667 0.33333333333333 0.31385629055191 51.996 > 1 2 Cr 0.66666666666667 0.33333333333333 0.31385629055191 51.996 > 1 3 Cr 0.16666666666667 0.83333333333333 0.31385629055191 51.996 > 1 4 Cr 0.66666666666667 0.83333333333333 0.31385629055191 51.996 > 1 5 Cr 0.33333333333333 0.16666666666667 0.81385629055191 51.996 > 5 6 Cr 0.83333333333333 0.16666666666667 0.81385629055191 51.996 > 5 7 Cr 0.33333333333333 0.66666666666667 0.81385629055191 51.996 > 5 8 Cr 0.83333333333333 0.66666666666667 0.81385629055191 51.996 > 5 9 Cr 0.33333333333333 0.16666666666667 0.68614370944809 51.996 > 9 10 Cr 0.83333333333333 0.16666666666667 0.68614370944809 51.996 > 9 11 Cr 0.33333333333333 0.66666666666667 0.68614370944809 51.996 > 9 12 Cr 0.83333333333333 0.66666666666667 0.68614370944809 51.996 > 9 13 Cr 0.16666666666667 0.33333333333333 0.18614370944809 51.996 > 13 14 Cr 0.66666666666667 0.33333333333333 0.18614370944809 51.996 > 13 15 Cr 0.16666666666667 0.83333333333333 0.18614370944809 51.996 > 13 16 Cr 0.66666666666667 0.83333333333333 0.18614370944809 51.996 > 13 17 Br 0.40884460776170 0.09115539223830 0.60104245706453 79.904 > 17 18 Br 0.90884460776170 0.09115539223830 0.60104245706453 79.904 > 17 19 Br 0.40884460776170 0.59115539223830 0.60104245706453 79.904 > 17 20 Br 0.90884460776170 0.59115539223830 0.60104245706453 79.904 > 17 21 Br 0.09115539223830 0.40884460776170 0.10104245706453 79.904 > 21 22 Br 0.59115539223830 0.40884460776170 0.10104245706453 79.904 > 21 23 Br 0.09115539223830 0.90884460776170 0.10104245706453 79.904 > 21 24 Br 0.59115539223830 0.90884460776170 0.10104245706453 79.904 > 21 25 Br 0.09115539223830 0.18231078447659 0.10104245706453 79.904 > 25 26 Br 0.59115539223830 0.18231078447659 0.10104245706453 79.904 > 25 27 Br 0.09115539223830 0.68231078447659 0.10104245706453 79.904 > 25 28 Br 0.59115539223830 0.68231078447659 0.10104245706453 79.904 > 25 29 Br 0.09115539223830 0.40884460776170 0.39895754293547 79.904 > 29 30 Br 0.59115539223830 0.40884460776170 0.39895754293547 79.904 > 29 31 Br 0.09115539223830 0.90884460776170 0.39895754293547 79.904 > 29 32 Br 0.59115539223830 0.90884460776170 0.39895754293547 79.904 > 29 33 Br 0.31768921552341 0.40884460776170 0.10104245706453 79.904 > 33 34 Br 0.81768921552341 0.40884460776170 0.10104245706453 79.904 > 33 35 Br 0.31768921552341 0.90884460776170 0.10104245706453 79.904 > 33 36 Br 0.81768921552341 0.90884460776170 0.10104245706453 79.904 > 33 37 Br 0.18231078447659 0.09115539223830 0.60104245706453 79.904 > 37 38 Br 0.68231078447659 0.09115539223830 0.60104245706453 79.904 > 37 39 Br 0.18231078447659 0.59115539223830 0.60104245706453 79.904 > 37 40 Br 0.68231078447659 0.59115539223830 0.60104245706453 79.904 > 37 41 Br 0.00005203143956 0.25002601571978 0.25000000000000 79.904 > 41 42 Br 0.50005203143956 0.25002601571978 0.25000000000000 79.904 > 41 43 Br 0.00005203143956 0.75002601571978 0.25000000000000 79.904 > 41 44 Br 0.50005203143956 0.75002601571978 0.25000000000000 79.904 > 41 45 Br 0.40884460776170 0.31768921552341 0.60104245706453 79.904 > 45 46 Br 0.90884460776170 0.31768921552341 0.60104245706453 79.904 > 45 47 Br 0.40884460776170 0.81768921552341 0.60104245706453 79.904 > 45 48 Br 0.90884460776170 0.81768921552341 0.60104245706453 79.904 > 45 49 Br 0.25002601571978 0.24997398428022 0.75000000000000 79.904 > 49 50 Br 0.75002601571978 0.24997398428022 0.75000000000000 79.904 > 49 51 Br 0.25002601571978 0.74997398428022 0.75000000000000 79.904 > 49 52 Br 0.75002601571978 0.74997398428022 0.75000000000000 79.904 > 49 53 Br 0.24997398428022 0.49994796856044 0.25000000000000 79.904 > 53 54 Br 0.74997398428022 0.49994796856044 0.25000000000000 79.904 > 53 55 Br 0.24997398428022 0.99994796856044 0.25000000000000 79.904 > 53 56 Br 0.74997398428022 0.99994796856044 0.25000000000000 79.904 > 53 57 Br 0.25002601571978 0.00005203143956 0.75000000000000 79.904 > 57 58 Br 0.75002601571978 0.00005203143956 0.75000000000000 79.904 > 57 59 Br 0.25002601571978 0.50005203143956 0.75000000000000 79.904 > 57 60 Br 0.75002601571978 0.50005203143956 0.75000000000000 79.904 > 57 61 Br 0.49994796856044 0.24997398428022 0.75000000000000 79.904 > 61 62 Br 0.99994796856044 0.24997398428022 0.75000000000000 79.904 > 61 63 Br 0.49994796856044 0.74997398428022 0.75000000000000 79.904 > 61 64 Br 0.99994796856044 0.74997398428022 0.75000000000000 79.904 > 61 65 Br 0.18231078447659 0.09115539223830 0.89895754293547 79.904 > 65 66 Br 0.68231078447659 0.09115539223830 0.89895754293547 79.904 > 65 67 Br 0.18231078447659 0.59115539223830 0.89895754293547 79.904 > 65 68 Br 0.68231078447659 0.59115539223830 0.89895754293547 79.904 > 65 69 Br 0.24997398428022 0.25002601571978 0.25000000000000 79.904 > 69 70 Br 0.74997398428022 0.25002601571978 0.25000000000000 79.904 > 69 71 Br 0.24997398428022 0.75002601571978 0.25000000000000 79.904 > 69 72 Br 0.74997398428022 0.75002601571978 0.25000000000000 79.904 > 69 73 Br 0.40884460776170 0.09115539223830 0.89895754293547 79.904 > 73 74 Br 0.90884460776170 0.09115539223830 0.89895754293547 79.904 > 73 75 Br 0.40884460776170 0.59115539223830 0.89895754293547 79.904 > 73 76 Br 0.90884460776170 0.59115539223830 0.89895754293547 79.904 > 73 77 Br 0.09115539223830 0.18231078447659 0.39895754293547 79.904 > 77 78 Br 0.59115539223830 0.18231078447659 0.39895754293547 79.904 > 77 79 Br 0.09115539223830 0.68231078447659 0.39895754293547 79.904 > 77 80 Br 0.59115539223830 0.68231078447659 0.39895754293547 79.904 > 77 81 Br 0.31768921552341 0.40884460776170 0.39895754293547 79.904 > 81 82 Br 0.81768921552341 0.40884460776170 0.39895754293547 79.904 > 81 83 Br 0.31768921552341 0.90884460776170 0.39895754293547 79.904 > 81 84 Br 0.81768921552341 0.90884460776170 0.39895754293547 79.904 > 81 85 Br 0.40884460776170 0.31768921552341 0.89895754293547 79.904 > 85 86 Br 0.90884460776170 0.31768921552341 0.89895754293547 79.904 > 85 87 Br 0.40884460776170 0.81768921552341 0.89895754293547 79.904 > 85 88 Br 0.90884460776170 0.81768921552341 0.89895754293547 79.904 > 85 89 Cs 0.33333333333333 0.16666666666667 0.07110708204112 132.905 > 89 90 Cs 0.83333333333333 0.16666666666667 0.07110708204112 132.905 > 89 91 Cs 0.33333333333333 0.66666666666667 0.07110708204112 132.905 > 89 92 Cs 0.83333333333333 0.66666666666667 0.07110708204112 132.905 > 89 93 Cs 0.16666666666667 0.33333333333333 0.57110708204112 132.905 > 93 94 Cs 0.66666666666667 0.33333333333333 0.57110708204112 132.905 > 93 95 Cs 0.16666666666667 0.83333333333333 0.57110708204112 132.905 > 93 96 Cs 0.66666666666667 0.83333333333333 0.57110708204112 132.905 > 93 97 Cs 0.33333333333333 0.16666666666667 0.42889291795888 132.905 > 97 98 Cs 0.83333333333333 0.16666666666667 0.42889291795888 132.905 > 97 99 Cs 0.33333333333333 0.66666666666667 0.42889291795888 132.905 > 97 100 Cs 0.83333333333333 0.66666666666667 0.42889291795888 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.92889291795888 132.905 > 101 102 Cs 0.66666666666667 0.33333333333333 0.92889291795888 132.905 > 101 103 Cs 0.16666666666667 0.83333333333333 0.92889291795888 132.905 > 101 104 Cs 0.66666666666667 0.83333333333333 0.92889291795888 132.905 > 101 105 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 105 106 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 105 107 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 105 108 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 105 109 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 109 110 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 109 111 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 109 112 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9814294 -0.0000000 0.0000000 0.0000000 3.9814294 0.0000000 0.0000000 0.0000000 4.7654014 -------------------------- Born effective charges -------------------------- 1 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 2 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 3 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 4 Cr 1.6590060 -0.0000000 0.0000000 0.0000000 1.6590060 0.0000000 -0.0000000 -0.0000000 2.2559077 5 Br -1.0180851 0.2810770 0.4833050 0.2810770 -0.6935253 -0.2790363 0.5173704 -0.2987040 -1.1535835 6 Br -1.0180851 0.2810770 -0.4833050 0.2810770 -0.6935253 0.2790363 -0.5173704 0.2987040 -1.1535835 7 Br -0.5312454 0.0000000 0.0000000 0.0000000 -1.1803649 -0.5580726 -0.0000000 -0.5974079 -1.1535835 8 Br -1.0180851 0.2810770 0.4833050 0.2810770 -0.6935253 -0.2790363 0.5173704 -0.2987040 -1.1535835 9 Br -1.0180851 -0.2810770 0.4833050 -0.2810770 -0.6935253 0.2790363 0.5173704 0.2987040 -1.1535835 10 Br -1.0180851 -0.2810770 -0.4833050 -0.2810770 -0.6935253 -0.2790363 -0.5173704 -0.2987040 -1.1535835 11 Br -1.0366512 -0.4740394 0.0000000 -0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 12 Br -0.5312454 0.0000000 -0.0000000 0.0000000 -1.1803649 0.5580726 -0.0000000 0.5974079 -1.1535835 13 Br -1.0366512 0.4740394 0.0000000 0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 14 Br -0.2155909 0.0000000 0.0000000 0.0000000 -1.3103380 0.0000000 -0.0000000 -0.0000000 -0.5979098 15 Br -0.2155909 0.0000000 0.0000000 0.0000000 -1.3103380 0.0000000 -0.0000000 -0.0000000 -0.5979098 16 Br -1.0366512 -0.4740394 0.0000000 -0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 17 Br -1.0180851 -0.2810770 0.4833050 -0.2810770 -0.6935253 0.2790363 0.5173704 0.2987040 -1.1535835 18 Br -1.0366512 0.4740394 0.0000000 0.4740394 -0.4892776 0.0000000 -0.0000000 -0.0000000 -0.5979098 19 Br -1.0180851 0.2810770 -0.4833050 0.2810770 -0.6935253 0.2790363 -0.5173704 0.2987040 -1.1535835 20 Br -0.5312454 0.0000000 -0.0000000 0.0000000 -1.1803649 0.5580726 -0.0000000 0.5974079 -1.1535835 21 Br -1.0180851 -0.2810770 -0.4833050 -0.2810770 -0.6935253 -0.2790363 -0.5173704 -0.2987040 -1.1535835 22 Br -0.5312454 0.0000000 0.0000000 0.0000000 -1.1803649 -0.5580726 -0.0000000 -0.5974079 -1.1535835 23 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 24 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 25 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 26 Cs 1.3052295 -0.0000000 0.0000000 0.0000000 1.3052295 0.0000000 -0.0000000 -0.0000000 1.7714647 27 Cs 1.4952532 -0.0000000 0.0000000 0.0000000 1.4952532 0.0000000 -0.0000000 -0.0000000 0.6604858 28 Cs 1.4952532 -0.0000000 0.0000000 0.0000000 1.4952532 0.0000000 -0.0000000 -0.0000000 0.6604858 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 8 8 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 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 0.522 ( 0.000 0.000 0.000) 0.000 0.522 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 5.601 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 6.399 ( 0.000 0.000 0.000) 0.000 6.904 ( 0.000 0.000 0.000) 0.000 8.811 ( 0.000 0.000 0.000) 0.000 8.811 ( 0.000 0.000 0.000) 0.000 8.871 ( 0.000 0.000 0.000) 0.000 8.871 ( 0.000 0.000 0.000) 0.000 8.912 ( 0.000 0.000 0.000) 0.000 8.912 ( 0.000 0.000 0.000) 0.000 8.952 ( 0.000 0.000 0.000) 0.000 8.952 ( 0.000 0.000 0.000) 0.000 9.372 ( 0.000 0.000 0.000) 0.000 9.384 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.196 ( 8.690 5.017 0.000) 10.034 0.237 ( 10.710 6.183 0.000) 12.367 0.404 ( 17.759 10.253 0.000) 20.506 0.569 ( 3.894 2.248 0.000) 4.497 0.653 ( 10.269 5.929 0.000) 11.858 0.692 ( -2.660 -1.536 0.000) 3.071 0.755 ( 1.490 0.860 0.000) 1.721 0.866 ( 1.123 0.649 0.000) 1.297 0.883 ( 1.172 0.677 0.000) 1.353 0.971 ( 3.497 2.019 0.000) 4.038 1.097 ( -0.586 -0.338 0.000) 0.676 1.127 ( 0.317 0.183 0.000) 0.366 1.128 ( 0.471 0.272 0.000) 0.544 1.129 ( 0.520 0.300 0.000) 0.601 1.135 ( 1.111 0.642 0.000) 1.283 1.284 ( 0.696 0.402 0.000) 0.804 1.318 ( -1.199 -0.692 0.000) 1.385 1.337 ( 0.452 0.261 0.000) 0.522 1.500 ( -0.473 -0.273 0.000) 0.546 1.508 ( -0.199 -0.115 0.000) 0.230 1.535 ( -2.717 -1.569 0.000) 3.137 1.538 ( -0.678 -0.392 0.000) 0.783 1.570 ( -0.336 -0.194 0.000) 0.388 1.598 ( -1.036 -0.598 0.000) 1.196 1.639 ( 0.678 0.391 0.000) 0.783 1.727 ( 0.794 0.459 0.000) 0.917 1.756 ( 2.352 1.358 0.000) 2.715 1.806 ( -0.642 -0.370 0.000) 0.741 1.995 ( 0.253 0.146 0.000) 0.292 2.006 ( -0.619 -0.357 0.000) 0.715 2.034 ( 0.373 0.215 0.000) 0.431 2.045 ( 1.166 0.673 0.000) 1.346 2.057 ( 1.007 0.582 0.000) 1.163 2.061 ( 0.928 0.536 0.000) 1.071 2.071 ( 0.136 0.078 0.000) 0.157 2.172 ( -0.821 -0.474 0.000) 0.948 2.954 ( -0.225 -0.130 0.000) 0.260 2.974 ( -0.157 -0.090 0.000) 0.181 2.980 ( 1.981 1.144 0.000) 2.287 2.997 ( 1.845 1.065 0.000) 2.130 3.049 ( -0.401 -0.231 0.000) 0.463 3.153 ( -2.835 -1.637 0.000) 3.274 3.203 ( 0.869 0.502 0.000) 1.004 3.207 ( 0.811 0.468 0.000) 0.937 3.273 ( -0.150 -0.087 0.000) 0.174 3.276 ( -0.047 -0.027 0.000) 0.054 3.286 ( 0.856 0.494 0.000) 0.988 3.288 ( 0.920 0.531 0.000) 1.062 3.632 ( -0.580 -0.335 0.000) 0.670 3.633 ( -0.524 -0.303 0.000) 0.605 3.642 ( 0.329 0.190 0.000) 0.380 3.650 ( 0.376 0.217 0.000) 0.435 3.659 ( 0.179 0.104 0.000) 0.207 3.670 ( 1.193 0.689 0.000) 1.378 3.711 ( 0.109 0.063 0.000) 0.126 3.736 ( 2.182 1.260 0.000) 2.520 3.861 ( -0.968 -0.559 0.000) 1.118 3.882 ( -1.019 -0.589 0.000) 1.177 4.088 ( -0.077 -0.044 0.000) 0.089 4.091 ( -0.017 -0.010 0.000) 0.019 4.092 ( 0.291 0.168 0.000) 0.335 4.095 ( 0.359 0.207 0.000) 0.415 4.218 ( -1.144 -0.660 0.000) 1.320 4.263 ( -1.239 -0.715 0.000) 1.431 4.279 ( 0.046 0.027 0.000) 0.053 4.307 ( 1.898 1.096 0.000) 2.192 4.333 ( 0.156 0.090 0.000) 0.180 4.414 ( 1.861 1.075 0.000) 2.149 4.879 ( -0.239 -0.138 0.000) 0.276 4.885 ( -0.268 -0.155 0.000) 0.310 5.593 ( -0.699 -0.403 0.000) 0.807 5.596 ( -0.711 -0.410 0.000) 0.821 6.370 ( -2.525 -1.458 0.000) 2.915 6.815 ( -7.531 -4.348 0.000) 8.696 8.804 ( -0.600 -0.347 0.000) 0.693 8.835 ( 1.890 1.091 0.000) 2.182 8.866 ( -0.436 -0.252 0.000) 0.503 8.870 ( -0.084 -0.048 0.000) 0.097 8.900 ( -0.995 -0.574 0.000) 1.149 8.944 ( -0.682 -0.394 0.000) 0.788 8.961 ( 0.715 0.413 0.000) 0.825 9.149 ( -0.850 -0.491 0.000) 0.982 9.338 ( -2.950 -1.703 0.000) 3.407 9.350 ( -2.861 -1.652 0.000) 3.304 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 7.566 4.368 0.000) 8.737 0.464 ( 9.721 5.612 0.000) 11.225 0.669 ( 1.189 0.686 0.000) 1.373 0.671 ( 4.884 2.820 0.000) 5.640 0.764 ( 14.717 8.497 0.000) 16.994 0.797 ( 2.163 1.249 0.000) 2.498 0.891 ( 0.660 0.381 0.000) 0.762 0.903 ( 11.408 6.587 0.000) 13.173 0.905 ( 0.559 0.323 0.000) 0.646 1.028 ( 0.863 0.498 0.000) 0.996 1.090 ( 0.312 0.180 0.000) 0.360 1.135 ( -0.275 -0.159 0.000) 0.318 1.138 ( 0.629 0.363 0.000) 0.727 1.139 ( 0.380 0.220 0.000) 0.439 1.173 ( 2.266 1.308 0.000) 2.616 1.289 ( -1.200 -0.693 0.000) 1.385 1.302 ( 0.860 0.497 0.000) 0.993 1.353 ( 1.025 0.592 0.000) 1.184 1.477 ( -2.429 -1.402 0.000) 2.805 1.482 ( -2.026 -1.170 0.000) 2.340 1.485 ( -0.877 -0.506 0.000) 1.013 1.518 ( -1.013 -0.585 0.000) 1.170 1.559 ( -0.691 -0.399 0.000) 0.798 1.570 ( -1.465 -0.846 0.000) 1.692 1.661 ( 1.145 0.661 0.000) 1.322 1.748 ( 1.060 0.612 0.000) 1.224 1.790 ( -0.756 -0.436 0.000) 0.873 1.804 ( 1.759 1.016 0.000) 2.031 1.997 ( 0.232 0.134 0.000) 0.267 2.007 ( 0.583 0.336 0.000) 0.673 2.043 ( 0.418 0.241 0.000) 0.482 2.065 ( 0.337 0.195 0.000) 0.389 2.073 ( -0.003 -0.002 0.000) 0.004 2.085 ( 1.402 0.810 0.000) 1.619 2.087 ( 1.323 0.764 0.000) 1.527 2.150 ( -1.091 -0.630 0.000) 1.260 2.948 ( -0.323 -0.186 0.000) 0.373 2.970 ( -0.245 -0.142 0.000) 0.283 3.035 ( 2.861 1.652 0.000) 3.303 3.039 ( -0.433 -0.250 0.000) 0.500 3.049 ( 2.645 1.527 0.000) 3.055 3.085 ( -2.864 -1.654 0.000) 3.307 3.228 ( 1.285 0.742 0.000) 1.484 3.231 ( 1.220 0.705 0.000) 1.409 3.270 ( -0.143 -0.083 0.000) 0.165 3.275 ( -0.048 -0.028 0.000) 0.056 3.309 ( 1.146 0.661 0.000) 1.323 3.312 ( 1.159 0.669 0.000) 1.338 3.615 ( -0.898 -0.518 0.000) 1.036 3.617 ( -0.859 -0.496 0.000) 0.991 3.653 ( 0.618 0.357 0.000) 0.714 3.660 ( 0.522 0.301 0.000) 0.602 3.664 ( 0.280 0.162 0.000) 0.323 3.705 ( 1.851 1.069 0.000) 2.138 3.714 ( 0.132 0.076 0.000) 0.152 3.790 ( 2.319 1.339 0.000) 2.677 3.832 ( -1.485 -0.857 0.000) 1.715 3.853 ( -1.479 -0.854 0.000) 1.707 4.086 ( -0.072 -0.041 0.000) 0.083 4.090 ( -0.065 -0.037 0.000) 0.075 4.101 ( 0.452 0.261 0.000) 0.521 4.105 ( 0.449 0.259 0.000) 0.519 4.198 ( -0.711 -0.410 0.000) 0.821 4.234 ( -1.321 -0.763 0.000) 1.526 4.281 ( 0.164 0.095 0.000) 0.190 4.336 ( 0.111 0.064 0.000) 0.128 4.350 ( 1.880 1.086 0.000) 2.171 4.460 ( 2.184 1.261 0.000) 2.522 4.872 ( -0.337 -0.195 0.000) 0.390 4.878 ( -0.400 -0.231 0.000) 0.462 5.573 ( -1.022 -0.590 0.000) 1.180 5.576 ( -1.048 -0.605 0.000) 1.211 6.300 ( -3.383 -1.953 0.000) 3.907 6.614 ( -9.865 -5.696 0.000) 11.391 8.789 ( -0.733 -0.423 0.000) 0.847 8.855 ( -0.506 -0.292 0.000) 0.584 8.868 ( -0.087 -0.050 0.000) 0.101 8.872 ( -1.520 -0.877 0.000) 1.755 8.881 ( 2.046 1.181 0.000) 2.362 8.924 ( -1.078 -0.623 0.000) 1.245 8.978 ( 0.728 0.420 0.000) 0.840 9.114 ( -2.429 -1.402 0.000) 2.805 9.256 ( -4.135 -2.387 0.000) 4.775 9.279 ( -2.936 -1.695 0.000) 3.391 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 5.373 3.102 0.000) 6.204 0.643 ( 6.138 3.544 0.000) 7.087 0.758 ( 6.570 3.793 0.000) 7.586 0.760 ( 2.646 1.528 0.000) 3.055 0.841 ( 1.612 0.931 0.000) 1.861 0.882 ( -0.713 -0.412 0.000) 0.823 0.910 ( -0.196 -0.113 0.000) 0.226 0.993 ( -3.500 -2.020 0.000) 4.041 1.030 ( 8.876 5.125 0.000) 10.249 1.104 ( -2.907 -1.678 0.000) 3.357 1.114 ( 1.475 0.852 0.000) 1.704 1.120 ( 7.540 4.353 0.000) 8.707 1.143 ( 0.017 0.010 0.000) 0.020 1.156 ( 1.487 0.859 0.000) 1.717 1.224 ( 2.077 1.199 0.000) 2.399 1.272 ( -0.347 -0.201 0.000) 0.401 1.311 ( -0.459 -0.265 0.000) 0.531 1.380 ( 1.363 0.787 0.000) 1.573 1.434 ( -1.246 -0.719 0.000) 1.438 1.442 ( -1.123 -0.649 0.000) 1.297 1.462 ( -1.122 -0.648 0.000) 1.295 1.499 ( -0.548 -0.317 0.000) 0.633 1.537 ( -1.475 -0.852 0.000) 1.703 1.539 ( -1.054 -0.608 0.000) 1.217 1.682 ( 0.734 0.424 0.000) 0.848 1.771 ( 1.049 0.605 0.000) 1.211 1.776 ( -0.486 -0.280 0.000) 0.561 1.827 ( 0.292 0.169 0.000) 0.337 2.010 ( 0.706 0.407 0.000) 0.815 2.020 ( 0.416 0.240 0.000) 0.480 2.051 ( 0.264 0.153 0.000) 0.305 2.057 ( -0.685 -0.395 0.000) 0.791 2.070 ( -0.171 -0.099 0.000) 0.198 2.112 ( 0.978 0.565 0.000) 1.129 2.113 ( 0.946 0.546 0.000) 1.093 2.129 ( -0.733 -0.423 0.000) 0.847 2.941 ( -0.233 -0.134 0.000) 0.269 2.965 ( -0.191 -0.110 0.000) 0.220 3.030 ( -0.425 -0.246 0.000) 0.491 3.040 ( -1.122 -0.648 0.000) 1.296 3.094 ( 2.189 1.264 0.000) 2.527 3.102 ( 1.913 1.104 0.000) 2.208 3.252 ( 0.704 0.406 0.000) 0.813 3.253 ( 0.590 0.341 0.000) 0.681 3.270 ( 0.305 0.176 0.000) 0.352 3.276 ( 0.247 0.143 0.000) 0.285 3.331 ( 0.781 0.451 0.000) 0.901 3.334 ( 0.748 0.432 0.000) 0.864 3.596 ( -0.730 -0.422 0.000) 0.843 3.599 ( -0.708 -0.409 0.000) 0.817 3.666 ( 0.472 0.272 0.000) 0.545 3.670 ( 0.220 0.127 0.000) 0.255 3.671 ( 0.428 0.247 0.000) 0.494 3.716 ( 0.073 0.042 0.000) 0.085 3.743 ( 1.428 0.825 0.000) 1.649 3.802 ( -1.114 -0.643 0.000) 1.287 3.809 ( -0.908 -0.524 0.000) 1.049 3.843 ( 0.944 0.545 0.000) 1.090 4.085 ( -0.028 -0.016 0.000) 0.032 4.088 ( -0.072 -0.042 0.000) 0.083 4.110 ( 0.320 0.185 0.000) 0.370 4.113 ( 0.304 0.176 0.000) 0.352 4.187 ( -0.302 -0.174 0.000) 0.349 4.209 ( -0.877 -0.506 0.000) 1.013 4.285 ( 0.194 0.112 0.000) 0.224 4.337 ( -0.007 -0.004 0.000) 0.008 4.385 ( 1.242 0.717 0.000) 1.434 4.501 ( 1.414 0.816 0.000) 1.632 4.866 ( -0.226 -0.130 0.000) 0.261 4.869 ( -0.309 -0.179 0.000) 0.357 5.553 ( -0.745 -0.430 0.000) 0.861 5.554 ( -0.775 -0.447 0.000) 0.895 6.239 ( -1.816 -1.048 0.000) 2.096 6.419 ( -7.115 -4.108 0.000) 8.215 8.776 ( -0.369 -0.213 0.000) 0.426 8.840 ( -1.222 -0.705 0.000) 1.411 8.846 ( -0.223 -0.129 0.000) 0.258 8.866 ( -0.052 -0.030 0.000) 0.059 8.901 ( -0.899 -0.519 0.000) 1.039 8.918 ( 1.277 0.737 0.000) 1.475 8.990 ( 0.394 0.228 0.000) 0.455 9.049 ( -3.029 -1.749 0.000) 3.498 9.175 ( -2.795 -1.614 0.000) 3.228 9.235 ( -1.117 -0.645 0.000) 1.289 ======================= Grid point 4 (5/20) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -0.000 -0.000 0.000) 0.000 0.722 ( -0.000 -0.000 0.000) 0.000 0.779 ( 0.000 0.000 0.000) 0.000 0.859 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.892 ( -0.000 -0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.924 ( -0.000 -0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.123 ( -0.000 -0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.243 ( -0.000 -0.000 0.000) 0.000 1.249 ( -0.000 -0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.824 ( -0.000 -0.000 0.000) 0.000 2.020 ( -0.000 -0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.518 ( 0.000 0.000 0.000) 0.000 4.863 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 0.000 0.000) 0.000 6.223 ( 0.000 0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 8.772 ( 0.000 0.000 0.000) 0.000 8.825 ( 0.000 0.000 0.000) 0.000 8.844 ( 0.000 0.000 0.000) 0.000 8.866 ( 0.000 0.000 0.000) 0.000 8.890 ( 0.000 0.000 0.000) 0.000 8.934 ( 0.000 0.000 0.000) 0.000 8.995 ( 0.000 0.000 0.000) 0.000 9.009 ( 0.000 0.000 0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.224 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/20) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 5.406 9.363 0.000) 10.811 0.407 ( 5.935 10.280 0.000) 11.871 0.637 ( 5.008 8.674 0.000) 10.016 0.662 ( -0.365 -0.632 0.000) 0.730 0.680 ( 7.027 12.170 0.000) 14.053 0.787 ( 1.371 2.374 0.000) 2.741 0.824 ( 6.093 10.553 0.000) 12.186 0.889 ( 1.009 1.747 0.000) 2.018 0.903 ( 0.682 1.181 0.000) 1.364 1.021 ( 1.363 2.361 0.000) 2.726 1.099 ( 0.001 0.002 0.000) 0.003 1.115 ( 0.195 0.337 0.000) 0.390 1.130 ( -0.243 -0.422 0.000) 0.487 1.141 ( 0.465 0.805 0.000) 0.929 1.171 ( 1.206 2.089 0.000) 2.412 1.293 ( -1.035 -1.793 0.000) 2.070 1.294 ( 0.389 0.674 0.000) 0.778 1.346 ( 0.353 0.611 0.000) 0.705 1.487 ( -1.474 -2.553 0.000) 2.948 1.490 ( -0.327 -0.567 0.000) 0.654 1.498 ( -0.641 -1.111 0.000) 1.283 1.542 ( -0.222 -0.385 0.000) 0.444 1.543 ( -0.924 -1.600 0.000) 1.848 1.585 ( -0.553 -0.958 0.000) 1.106 1.655 ( 0.702 1.216 0.000) 1.404 1.741 ( 0.535 0.927 0.000) 1.071 1.790 ( 1.125 1.949 0.000) 2.251 1.794 ( -0.453 -0.784 0.000) 0.905 1.998 ( -0.107 -0.186 0.000) 0.215 2.000 ( 0.157 0.273 0.000) 0.315 2.046 ( 0.454 0.787 0.000) 0.908 2.055 ( 0.250 0.433 0.000) 0.500 2.077 ( 0.822 1.424 0.000) 1.644 2.080 ( 0.441 0.764 0.000) 0.882 2.080 ( 0.671 1.162 0.000) 1.342 2.151 ( -0.929 -1.609 0.000) 1.858 2.954 ( -0.030 -0.052 0.000) 0.060 2.967 ( -0.186 -0.322 0.000) 0.372 3.023 ( 1.642 2.843 0.000) 3.283 3.031 ( 1.387 2.402 0.000) 2.773 3.041 ( -0.278 -0.482 0.000) 0.556 3.103 ( -1.809 -3.132 0.000) 3.617 3.221 ( 0.740 1.281 0.000) 1.479 3.224 ( 0.707 1.225 0.000) 1.415 3.272 ( -0.087 -0.151 0.000) 0.175 3.274 ( -0.008 -0.014 0.000) 0.016 3.302 ( 0.632 1.095 0.000) 1.265 3.305 ( 0.647 1.121 0.000) 1.294 3.623 ( -0.358 -0.620 0.000) 0.716 3.626 ( -0.301 -0.522 0.000) 0.603 3.647 ( 0.189 0.328 0.000) 0.379 3.653 ( 0.164 0.283 0.000) 0.327 3.664 ( 0.219 0.379 0.000) 0.437 3.692 ( 0.830 1.438 0.000) 1.660 3.714 ( 0.206 0.357 0.000) 0.413 3.775 ( 1.440 2.494 0.000) 2.880 3.841 ( -0.827 -1.432 0.000) 1.653 3.862 ( -0.850 -1.473 0.000) 1.701 4.088 ( -0.055 -0.095 0.000) 0.110 4.089 ( 0.002 0.004 0.000) 0.004 4.099 ( 0.247 0.428 0.000) 0.494 4.101 ( 0.247 0.428 0.000) 0.495 4.202 ( -0.508 -0.879 0.000) 1.015 4.238 ( -0.855 -1.482 0.000) 1.711 4.287 ( 0.203 0.351 0.000) 0.406 4.324 ( 0.397 0.687 0.000) 0.793 4.348 ( 0.773 1.339 0.000) 1.547 4.446 ( 1.258 2.178 0.000) 2.515 4.874 ( -0.194 -0.335 0.000) 0.387 4.880 ( -0.224 -0.388 0.000) 0.448 5.579 ( -0.576 -0.998 0.000) 1.152 5.582 ( -0.590 -1.022 0.000) 1.180 6.320 ( -1.968 -3.410 0.000) 3.937 6.671 ( -5.681 -9.840 0.000) 11.362 8.804 ( -0.030 -0.052 0.000) 0.060 8.841 ( -0.220 -0.381 0.000) 0.440 8.860 ( -0.180 -0.312 0.000) 0.361 8.865 ( -0.213 -0.369 0.000) 0.427 8.898 ( 0.355 0.616 0.000) 0.711 8.933 ( -0.456 -0.789 0.000) 0.911 8.971 ( 0.343 0.594 0.000) 0.686 9.132 ( -0.800 -1.386 0.000) 1.600 9.279 ( -2.388 -4.136 0.000) 4.776 9.291 ( -2.317 -4.013 0.000) 4.634 ======================= Grid point 11 (7/20) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 3.760 9.459 0.000) 10.179 0.597 ( 5.852 7.787 0.000) 9.741 0.693 ( 3.734 2.120 0.000) 4.294 0.763 ( 2.641 6.627 0.000) 7.134 0.837 ( 1.486 2.733 0.000) 3.111 0.891 ( 0.460 1.080 0.000) 1.174 0.918 ( 1.264 1.100 0.000) 1.676 0.939 ( 6.377 7.039 0.000) 9.498 1.028 ( 7.606 5.336 0.000) 9.291 1.035 ( -1.955 0.324 0.000) 1.981 1.107 ( 0.941 1.652 0.000) 1.901 1.111 ( -0.205 -2.127 0.000) 2.137 1.141 ( -0.892 -0.971 0.000) 1.319 1.144 ( 1.670 1.608 0.000) 2.318 1.209 ( 1.192 1.600 0.000) 1.995 1.260 ( -0.413 -2.264 0.000) 2.301 1.306 ( 0.448 -0.140 0.000) 0.469 1.359 ( 0.928 0.076 0.000) 0.931 1.444 ( -1.210 -1.643 0.000) 2.041 1.473 ( -1.387 0.504 0.000) 1.476 1.481 ( -0.714 0.286 0.000) 0.770 1.507 ( -1.259 -1.120 0.000) 1.685 1.535 ( -0.173 -1.034 0.000) 1.048 1.558 ( -1.460 -1.102 0.000) 1.830 1.681 ( 0.727 1.441 0.000) 1.614 1.762 ( 0.905 0.951 0.000) 1.313 1.780 ( -0.459 -0.554 0.000) 0.720 1.822 ( 0.858 0.860 0.000) 1.215 2.000 ( 0.366 0.036 0.000) 0.368 2.007 ( 0.692 -0.416 0.000) 0.807 2.050 ( -0.378 -0.257 0.000) 0.457 2.060 ( -0.121 -0.318 0.000) 0.341 2.085 ( -0.605 1.208 0.000) 1.351 2.105 ( 0.889 1.166 0.000) 1.467 2.106 ( 0.863 1.111 0.000) 1.407 2.125 ( 0.064 -1.604 0.000) 1.605 2.950 ( -0.525 0.343 0.000) 0.627 2.963 ( 0.116 -0.379 0.000) 0.396 3.032 ( -0.264 -0.412 0.000) 0.489 3.050 ( -1.403 -1.715 0.000) 2.215 3.077 ( 1.736 2.384 0.000) 2.949 3.083 ( 2.070 2.014 0.000) 2.888 3.247 ( 0.827 1.190 0.000) 1.449 3.249 ( 0.778 1.174 0.000) 1.408 3.269 ( -0.065 -0.014 0.000) 0.067 3.275 ( 0.065 0.088 0.000) 0.110 3.323 ( 0.762 0.791 0.000) 1.098 3.326 ( 0.767 0.713 0.000) 1.047 3.609 ( -0.872 -0.096 0.000) 0.877 3.613 ( -0.877 -0.011 0.000) 0.877 3.655 ( 0.632 -0.119 0.000) 0.643 3.661 ( 0.622 -0.176 0.000) 0.646 3.671 ( 0.112 0.572 0.000) 0.583 3.710 ( 0.452 -0.050 0.000) 0.455 3.733 ( 1.018 1.362 0.000) 1.700 3.811 ( -0.909 -1.099 0.000) 1.426 3.812 ( 0.103 -0.000 0.000) 0.103 3.838 ( -0.032 -0.068 0.000) 0.075 4.086 ( -0.085 -0.043 0.000) 0.096 4.089 ( -0.008 0.023 0.000) 0.024 4.108 ( 0.265 0.383 0.000) 0.465 4.110 ( 0.329 0.281 0.000) 0.433 4.188 ( -0.314 -0.538 0.000) 0.623 4.212 ( -0.660 -1.240 0.000) 1.405 4.291 ( -0.185 0.646 0.000) 0.672 4.333 ( 0.338 -0.157 0.000) 0.373 4.376 ( 0.953 1.336 0.000) 1.641 4.489 ( 1.443 1.617 0.000) 2.167 4.868 ( -0.219 -0.277 0.000) 0.353 4.872 ( -0.281 -0.347 0.000) 0.447 5.559 ( -0.697 -0.854 0.000) 1.102 5.561 ( -0.721 -0.888 0.000) 1.144 6.256 ( -1.984 -2.414 0.000) 3.125 6.479 ( -6.539 -7.810 0.000) 10.186 8.796 ( -1.447 1.097 0.000) 1.816 8.834 ( 0.923 -1.515 0.000) 1.775 8.852 ( -0.559 -0.051 0.000) 0.561 8.862 ( 0.305 -0.384 0.000) 0.490 8.915 ( -0.991 -0.402 0.000) 1.069 8.916 ( 0.314 1.427 0.000) 1.461 8.981 ( 0.536 -0.066 0.000) 0.540 9.087 ( -3.081 -1.544 0.000) 3.446 9.196 ( -2.751 -3.594 0.000) 4.526 9.223 ( -0.704 -3.991 0.000) 4.053 ======================= Grid point 12 (8/20) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -0.074 8.755 0.000) 8.755 0.724 ( 2.359 4.716 0.000) 5.273 0.798 ( 4.198 0.395 0.000) 4.217 0.818 ( -2.524 3.284 0.000) 4.143 0.891 ( 0.738 1.996 0.000) 2.128 0.893 ( 2.372 4.019 0.000) 4.667 0.923 ( -1.728 1.561 0.000) 2.329 0.972 ( -4.503 0.212 0.000) 4.508 1.060 ( -3.329 -2.828 0.000) 4.368 1.081 ( 4.137 -0.372 0.000) 4.154 1.119 ( 1.159 -2.603 0.000) 2.849 1.132 ( 2.792 1.534 0.000) 3.186 1.170 ( 0.049 1.329 0.000) 1.330 1.200 ( 4.437 2.345 0.000) 5.018 1.239 ( 1.247 0.134 0.000) 1.254 1.241 ( 1.078 -2.709 0.000) 2.916 1.292 ( -1.326 -1.475 0.000) 1.983 1.377 ( 1.048 -0.241 0.000) 1.075 1.423 ( -0.209 -0.273 0.000) 0.344 1.466 ( -1.141 2.005 0.000) 2.307 1.472 ( -1.390 1.532 0.000) 2.069 1.486 ( 0.112 -1.091 0.000) 1.096 1.519 ( -0.620 -0.738 0.000) 0.964 1.525 ( -0.771 -0.949 0.000) 1.223 1.700 ( -0.171 1.448 0.000) 1.458 1.770 ( -0.169 -0.292 0.000) 0.337 1.787 ( 0.660 1.046 0.000) 1.237 1.829 ( -0.360 0.117 0.000) 0.379 2.007 ( 0.783 -0.833 0.000) 1.143 2.013 ( 0.656 -0.769 0.000) 1.011 2.034 ( -0.016 -1.506 0.000) 1.506 2.050 ( -0.069 -0.667 0.000) 0.670 2.089 ( -0.685 1.509 0.000) 1.658 2.120 ( 0.078 -0.155 0.000) 0.173 2.124 ( 0.302 0.550 0.000) 0.627 2.124 ( 0.301 0.525 0.000) 0.605 2.946 ( -0.442 0.497 0.000) 0.665 2.962 ( 0.015 -0.088 0.000) 0.089 3.023 ( -0.308 -0.387 0.000) 0.494 3.029 ( -0.053 -0.481 0.000) 0.484 3.117 ( 0.843 0.902 0.000) 1.235 3.124 ( 0.726 1.205 0.000) 1.407 3.262 ( -0.177 0.488 0.000) 0.520 3.263 ( -0.073 0.689 0.000) 0.693 3.275 ( 0.383 0.303 0.000) 0.489 3.280 ( 0.267 0.226 0.000) 0.350 3.338 ( 0.335 0.248 0.000) 0.417 3.340 ( 0.357 0.152 0.000) 0.388 3.597 ( -0.744 0.529 0.000) 0.913 3.601 ( -0.772 0.598 0.000) 0.976 3.663 ( 0.602 -0.580 0.000) 0.836 3.668 ( 0.595 -0.612 0.000) 0.853 3.677 ( -0.149 0.602 0.000) 0.620 3.714 ( 0.218 -0.258 0.000) 0.338 3.758 ( 0.567 0.576 0.000) 0.809 3.789 ( -0.347 -0.673 0.000) 0.757 3.795 ( -0.483 -0.832 0.000) 0.962 3.854 ( 0.464 0.493 0.000) 0.677 4.085 ( -0.013 -0.044 0.000) 0.046 4.089 ( -0.079 0.123 0.000) 0.146 4.114 ( 0.096 0.189 0.000) 0.213 4.116 ( 0.149 0.088 0.000) 0.172 4.182 ( 0.016 -0.293 0.000) 0.294 4.195 ( -0.145 -0.784 0.000) 0.797 4.294 ( -0.244 0.632 0.000) 0.677 4.334 ( 0.161 -0.372 0.000) 0.405 4.398 ( 0.432 0.595 0.000) 0.736 4.517 ( 0.498 0.787 0.000) 0.931 4.863 ( -0.061 -0.132 0.000) 0.145 4.866 ( -0.113 -0.198 0.000) 0.227 5.544 ( -0.251 -0.434 0.000) 0.501 5.545 ( -0.260 -0.467 0.000) 0.535 6.223 ( -0.251 -0.515 0.000) 0.573 6.337 ( -2.821 -4.208 0.000) 5.066 8.784 ( -0.903 0.679 0.000) 1.129 8.843 ( -0.358 1.774 0.000) 1.810 8.845 ( -0.160 -0.168 0.000) 0.233 8.867 ( 0.197 0.311 0.000) 0.368 8.896 ( -0.775 -0.124 0.000) 0.785 8.932 ( 0.398 0.562 0.000) 0.689 8.987 ( 0.489 -0.546 0.000) 0.733 9.020 ( -2.291 -1.439 0.000) 2.705 9.137 ( -0.683 -2.211 0.000) 2.314 9.195 ( 1.283 -3.415 0.000) 3.649 ======================= Grid point 19 (9/20) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 4.840 8.383 0.000) 9.680 0.736 ( 3.286 5.691 0.000) 6.571 0.753 ( 2.499 4.328 0.000) 4.997 0.891 ( 1.743 3.019 0.000) 3.486 0.895 ( -0.409 -0.708 0.000) 0.818 0.901 ( 3.833 6.640 0.000) 7.667 0.923 ( 0.006 0.011 0.000) 0.012 1.039 ( -0.414 -0.718 0.000) 0.829 1.052 ( 2.408 4.171 0.000) 4.816 1.061 ( -1.175 -2.036 0.000) 2.351 1.076 ( 0.612 1.060 0.000) 1.225 1.087 ( -2.548 -4.413 0.000) 5.096 1.165 ( 1.954 3.385 0.000) 3.909 1.201 ( 1.749 3.029 0.000) 3.498 1.213 ( -1.354 -2.346 0.000) 2.708 1.217 ( -0.364 -0.630 0.000) 0.728 1.294 ( -0.625 -1.083 0.000) 1.250 1.369 ( 0.541 0.937 0.000) 1.082 1.425 ( -0.086 -0.150 0.000) 0.173 1.479 ( -0.821 -1.423 0.000) 1.643 1.488 ( 0.419 0.726 0.000) 0.839 1.492 ( 0.347 0.600 0.000) 0.693 1.520 ( -0.462 -0.801 0.000) 0.925 1.528 ( -1.023 -1.771 0.000) 2.045 1.712 ( 0.975 1.688 0.000) 1.950 1.770 ( -0.288 -0.498 0.000) 0.575 1.786 ( 0.871 1.508 0.000) 1.742 1.833 ( 0.126 0.218 0.000) 0.252 1.994 ( -0.393 -0.680 0.000) 0.785 2.000 ( -0.066 -0.114 0.000) 0.131 2.027 ( -0.850 -1.472 0.000) 1.700 2.047 ( -0.744 -1.288 0.000) 1.487 2.110 ( 0.242 0.419 0.000) 0.483 2.111 ( 0.540 0.936 0.000) 1.081 2.124 ( 0.425 0.735 0.000) 0.849 2.124 ( 0.413 0.715 0.000) 0.825 2.957 ( 0.112 0.194 0.000) 0.224 2.958 ( -0.036 -0.063 0.000) 0.073 3.025 ( -0.202 -0.350 0.000) 0.404 3.026 ( -0.457 -0.792 0.000) 0.914 3.113 ( 0.808 1.400 0.000) 1.616 3.124 ( 1.056 1.830 0.000) 2.113 3.269 ( -0.008 -0.014 0.000) 0.017 3.269 ( 0.553 0.957 0.000) 1.106 3.271 ( 0.504 0.874 0.000) 1.009 3.278 ( 0.117 0.202 0.000) 0.234 3.336 ( 0.271 0.469 0.000) 0.541 3.337 ( 0.224 0.387 0.000) 0.447 3.610 ( 0.115 0.199 0.000) 0.230 3.615 ( 0.154 0.266 0.000) 0.307 3.650 ( -0.194 -0.336 0.000) 0.388 3.655 ( -0.231 -0.400 0.000) 0.462 3.683 ( 0.353 0.611 0.000) 0.706 3.709 ( -0.089 -0.154 0.000) 0.178 3.755 ( 0.519 0.899 0.000) 1.038 3.788 ( -0.545 -0.944 0.000) 1.090 3.795 ( -0.660 -1.144 0.000) 1.321 3.852 ( 0.460 0.797 0.000) 0.921 4.085 ( -0.038 -0.065 0.000) 0.076 4.091 ( 0.050 0.087 0.000) 0.100 4.114 ( 0.143 0.248 0.000) 0.286 4.115 ( 0.117 0.203 0.000) 0.235 4.180 ( -0.157 -0.272 0.000) 0.314 4.192 ( -0.473 -0.820 0.000) 0.947 4.301 ( 0.249 0.431 0.000) 0.498 4.328 ( -0.202 -0.349 0.000) 0.403 4.398 ( 0.506 0.876 0.000) 1.012 4.517 ( 0.683 1.183 0.000) 1.367 4.863 ( -0.103 -0.179 0.000) 0.207 4.866 ( -0.159 -0.276 0.000) 0.319 5.544 ( -0.353 -0.612 0.000) 0.707 5.545 ( -0.379 -0.656 0.000) 0.758 6.222 ( -0.450 -0.780 0.000) 0.901 6.341 ( -3.529 -6.113 0.000) 7.058 8.800 ( -0.285 -0.494 0.000) 0.570 8.846 ( -0.266 -0.460 0.000) 0.531 8.852 ( 1.755 3.040 0.000) 3.510 8.866 ( 0.395 0.684 0.000) 0.790 8.905 ( -0.402 -0.696 0.000) 0.804 8.934 ( 0.265 0.459 0.000) 0.530 8.977 ( -0.138 -0.239 0.000) 0.276 9.044 ( -1.910 -3.309 0.000) 3.821 9.134 ( -1.536 -2.660 0.000) 3.072 9.149 ( -1.674 -2.900 0.000) 3.349 ======================= Grid point 20 (10/20) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.115 -0.199 0.000) 0.230 0.807 ( -1.795 3.110 0.000) 3.591 0.809 ( -4.023 6.968 0.000) 8.046 0.850 ( -0.790 1.369 0.000) 1.581 0.918 ( 0.428 -0.742 0.000) 0.856 0.950 ( -0.800 1.386 0.000) 1.600 1.004 ( -0.076 0.132 0.000) 0.153 1.005 ( -3.318 5.747 0.000) 6.636 1.011 ( -0.428 0.741 0.000) 0.855 1.047 ( 0.880 -1.524 0.000) 1.760 1.060 ( 1.703 -2.950 0.000) 3.407 1.125 ( 2.099 -3.635 0.000) 4.198 1.187 ( 1.343 -2.325 0.000) 2.685 1.187 ( -0.792 1.372 0.000) 1.585 1.217 ( 0.477 -0.826 0.000) 0.954 1.220 ( 0.714 -1.238 0.000) 1.429 1.282 ( -0.297 0.514 0.000) 0.594 1.381 ( -0.193 0.334 0.000) 0.386 1.431 ( -0.554 0.959 0.000) 1.108 1.462 ( 0.750 -1.298 0.000) 1.499 1.495 ( -0.554 0.959 0.000) 1.107 1.498 ( -0.421 0.728 0.000) 0.841 1.507 ( 0.205 -0.355 0.000) 0.410 1.510 ( 0.332 -0.576 0.000) 0.665 1.733 ( -0.964 1.670 0.000) 1.928 1.763 ( 0.348 -0.602 0.000) 0.696 1.809 ( -0.603 1.045 0.000) 1.206 1.829 ( 0.124 -0.214 0.000) 0.247 1.986 ( 0.505 -0.874 0.000) 1.009 1.999 ( 0.312 -0.541 0.000) 0.625 2.011 ( 0.421 -0.730 0.000) 0.843 2.032 ( 0.464 -0.804 0.000) 0.928 2.115 ( -0.561 0.972 0.000) 1.122 2.123 ( -0.062 0.108 0.000) 0.124 2.131 ( -0.118 0.204 0.000) 0.235 2.131 ( -0.109 0.189 0.000) 0.218 2.956 ( -0.253 0.439 0.000) 0.507 2.961 ( 0.067 -0.116 0.000) 0.134 3.019 ( 0.034 -0.059 0.000) 0.068 3.021 ( 0.170 -0.294 0.000) 0.339 3.128 ( -0.162 0.280 0.000) 0.323 3.142 ( -0.318 0.551 0.000) 0.636 3.268 ( -0.097 0.168 0.000) 0.193 3.276 ( -0.320 0.555 0.000) 0.641 3.281 ( -0.120 0.208 0.000) 0.240 3.282 ( 0.017 -0.030 0.000) 0.034 3.340 ( -0.013 0.023 0.000) 0.026 3.341 ( 0.022 -0.037 0.000) 0.043 3.613 ( -0.579 1.003 0.000) 1.158 3.619 ( -0.673 1.166 0.000) 1.347 3.646 ( 0.569 -0.985 0.000) 1.138 3.650 ( 0.656 -1.136 0.000) 1.312 3.690 ( -0.417 0.722 0.000) 0.834 3.706 ( 0.298 -0.516 0.000) 0.596 3.764 ( -0.087 0.150 0.000) 0.173 3.779 ( 0.143 -0.248 0.000) 0.287 3.782 ( 0.249 -0.431 0.000) 0.498 3.860 ( -0.084 0.145 0.000) 0.168 4.084 ( 0.014 -0.024 0.000) 0.027 4.091 ( -0.053 0.093 0.000) 0.107 4.116 ( -0.044 0.077 0.000) 0.089 4.117 ( -0.010 0.018 0.000) 0.020 4.178 ( 0.027 -0.047 0.000) 0.054 4.183 ( 0.243 -0.421 0.000) 0.486 4.306 ( -0.382 0.662 0.000) 0.765 4.323 ( 0.378 -0.655 0.000) 0.756 4.407 ( -0.142 0.247 0.000) 0.285 4.529 ( -0.196 0.340 0.000) 0.393 4.862 ( 0.022 -0.039 0.000) 0.045 4.863 ( 0.060 -0.103 0.000) 0.119 5.538 ( 0.099 -0.172 0.000) 0.198 5.538 ( 0.120 -0.208 0.000) 0.240 6.225 ( -0.393 0.681 0.000) 0.787 6.270 ( 1.453 -2.516 0.000) 2.905 8.796 ( -0.296 0.513 0.000) 0.592 8.841 ( 0.082 -0.141 0.000) 0.163 8.878 ( -0.366 0.633 0.000) 0.731 8.893 ( 0.137 -0.237 0.000) 0.274 8.901 ( -1.979 3.427 0.000) 3.957 8.938 ( -0.072 0.124 0.000) 0.144 8.975 ( 0.285 -0.494 0.000) 0.571 8.988 ( 1.078 -1.868 0.000) 2.156 9.104 ( 0.479 -0.830 0.000) 0.959 9.125 ( 1.735 -3.005 0.000) 3.470 ======================= Grid point 73 (11/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( 0.000 0.000 10.674) 10.674 0.204 ( -0.000 0.000 10.674) 10.674 0.399 ( -0.000 0.000 -9.674) 9.674 0.399 ( 0.000 -0.000 -9.674) 9.674 0.416 ( 0.000 0.000 20.947) 20.947 0.764 ( 0.000 -0.000 -14.801) 14.801 0.849 ( -0.000 0.000 8.428) 8.428 0.849 ( 0.000 0.000 8.428) 8.428 0.856 ( -0.000 -0.000 0.372) 0.372 0.864 ( 0.000 0.000 -0.370) 0.370 1.005 ( -0.000 -0.000 -7.488) 7.488 1.005 ( -0.000 0.000 -7.488) 7.488 1.128 ( 0.000 0.000 0.435) 0.435 1.128 ( -0.000 -0.000 0.435) 0.435 1.136 ( 0.000 -0.000 -0.128) 0.128 1.136 ( -0.000 -0.000 -0.128) 0.128 1.387 ( 0.000 0.000 4.523) 4.523 1.387 ( 0.000 -0.000 4.523) 4.523 1.468 ( 0.000 0.000 -3.522) 3.522 1.468 ( -0.000 0.000 -3.522) 3.522 1.554 ( -0.000 0.000 0.839) 0.839 1.554 ( -0.000 -0.000 0.839) 0.839 1.569 ( 0.000 -0.000 -0.562) 0.562 1.569 ( 0.000 -0.000 -0.562) 0.562 1.596 ( 0.000 0.000 -0.797) 0.797 1.601 ( 0.000 0.000 -0.799) 0.799 1.851 ( 0.000 -0.000 8.397) 8.397 1.943 ( 0.000 0.000 -1.423) 1.423 2.026 ( -0.000 0.000 1.632) 1.632 2.040 ( -0.000 0.000 1.002) 1.002 2.040 ( 0.000 -0.000 1.002) 1.002 2.047 ( 0.000 0.000 0.124) 0.124 2.049 ( 0.000 -0.000 -0.123) 0.123 2.060 ( 0.000 -0.000 -0.899) 0.899 2.060 ( 0.000 0.000 -0.899) 0.899 2.106 ( -0.000 -0.000 -5.824) 5.824 2.961 ( -0.000 0.000 0.445) 0.445 2.961 ( 0.000 0.000 0.445) 0.445 2.971 ( 0.000 0.000 -0.481) 0.481 2.971 ( -0.000 -0.000 -0.481) 0.481 3.091 ( 0.000 0.000 3.431) 3.431 3.157 ( 0.000 0.000 -2.988) 2.988 3.195 ( 0.000 0.000 0.108) 0.108 3.197 ( 0.000 -0.000 -0.107) 0.107 3.276 ( 0.000 -0.000 0.039) 0.039 3.276 ( 0.000 -0.000 0.039) 0.039 3.276 ( -0.000 0.000 0.004) 0.004 3.276 ( 0.000 0.000 0.004) 0.004 3.638 ( -0.000 0.000 -0.011) 0.011 3.638 ( 0.000 0.000 -0.011) 0.011 3.638 ( 0.000 0.000 -0.037) 0.037 3.638 ( 0.000 0.000 -0.037) 0.037 3.669 ( 0.000 0.000 1.230) 1.230 3.669 ( -0.000 -0.000 1.230) 1.230 3.696 ( 0.000 -0.000 -1.297) 1.297 3.696 ( 0.000 0.000 -1.297) 1.297 3.894 ( 0.000 0.000 0.008) 0.008 3.894 ( 0.000 -0.000 -0.008) 0.008 4.090 ( 0.000 0.000 0.037) 0.037 4.090 ( 0.000 0.000 0.037) 0.037 4.090 ( -0.000 -0.000 -0.041) 0.041 4.090 ( 0.000 -0.000 -0.041) 0.041 4.249 ( 0.000 0.000 1.003) 1.003 4.270 ( 0.000 0.000 -0.962) 0.962 4.292 ( -0.000 0.000 1.316) 1.316 4.292 ( 0.000 0.000 1.316) 1.316 4.318 ( 0.000 0.000 -1.203) 1.203 4.318 ( -0.000 0.000 -1.203) 1.203 4.884 ( 0.000 -0.000 0.149) 0.149 4.887 ( 0.000 0.000 -0.147) 0.147 5.602 ( 0.000 -0.000 0.068) 0.068 5.603 ( 0.000 -0.000 -0.070) 0.070 6.903 ( 0.000 0.000 0.035) 0.035 6.904 ( 0.000 0.000 -0.034) 0.034 8.822 ( -0.000 0.000 1.067) 1.067 8.822 ( 0.000 -0.000 1.067) 1.067 8.849 ( 0.000 0.000 -1.641) 1.641 8.849 ( 0.000 0.000 -1.641) 1.641 8.929 ( 0.000 -0.000 1.168) 1.168 8.929 ( -0.000 -0.000 1.168) 1.168 8.946 ( 0.000 -0.000 -0.598) 0.598 8.946 ( 0.000 0.000 -0.598) 0.598 9.375 ( 0.000 -0.000 0.283) 0.283 9.381 ( 0.000 0.000 -0.283) 0.283 ======================= Grid point 74 (12/20) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 6.221 3.592 7.924) 10.696 0.334 ( 7.981 4.608 7.691) 12.003 0.452 ( 4.334 2.502 -8.861) 10.176 0.496 ( 6.199 3.579 -9.068) 11.552 0.555 ( 11.566 6.678 13.467) 18.966 0.784 ( 3.804 2.196 -4.659) 6.403 0.860 ( 0.859 0.496 5.743) 5.828 0.871 ( 1.263 0.729 0.752) 1.641 0.883 ( 1.498 0.865 1.627) 2.375 0.912 ( 4.199 2.424 1.992) 5.242 1.015 ( 0.822 0.475 -6.979) 7.043 1.058 ( 2.772 1.601 -9.284) 9.820 1.129 ( 0.176 0.102 0.450) 0.494 1.136 ( 0.522 0.302 0.295) 0.671 1.138 ( 0.255 0.147 -0.365) 0.469 1.147 ( 0.686 0.396 -1.771) 1.940 1.390 ( 0.265 0.153 4.328) 4.339 1.404 ( 0.562 0.325 3.837) 3.891 1.466 ( -0.173 -0.100 -3.241) 3.247 1.470 ( -0.092 -0.053 -3.139) 3.141 1.521 ( -2.242 -1.294 -0.820) 2.715 1.528 ( -1.643 -0.948 -1.938) 2.712 1.547 ( -0.632 -0.365 0.873) 1.138 1.564 ( -0.501 -0.289 -0.677) 0.891 1.634 ( 1.863 1.076 0.329) 2.176 1.651 ( 2.823 1.630 -1.445) 3.566 1.851 ( 0.055 0.032 6.491) 6.492 1.915 ( -2.199 -1.269 0.418) 2.573 2.008 ( -0.864 -0.499 0.380) 1.068 2.013 ( -1.409 -0.814 0.492) 1.700 2.042 ( 0.246 0.142 0.769) 0.820 2.056 ( 0.458 0.264 -0.543) 0.758 2.060 ( 1.039 0.600 0.250) 1.226 2.066 ( 0.670 0.387 -0.396) 0.869 2.067 ( 1.490 0.860 2.356) 2.917 2.134 ( 0.527 0.304 -3.921) 3.968 2.959 ( -0.207 -0.119 0.466) 0.524 2.969 ( -0.172 -0.099 -0.500) 0.538 2.984 ( 1.910 1.103 0.386) 2.239 2.992 ( 1.759 1.016 -0.434) 2.077 3.065 ( -1.403 -0.810 2.485) 2.967 3.123 ( -2.611 -1.508 -2.864) 4.159 3.204 ( 0.856 0.494 0.092) 0.992 3.206 ( 0.827 0.477 -0.090) 0.959 3.274 ( -0.128 -0.074 0.079) 0.167 3.276 ( -0.076 -0.044 -0.041) 0.097 3.286 ( 0.857 0.495 0.057) 0.991 3.287 ( 0.900 0.519 -0.063) 1.041 3.632 ( -0.563 -0.325 0.006) 0.650 3.632 ( -0.540 -0.312 -0.058) 0.627 3.642 ( 0.351 0.203 0.011) 0.406 3.643 ( 0.426 0.246 -0.165) 0.519 3.671 ( 0.165 0.095 1.219) 1.234 3.697 ( 1.814 1.047 1.622) 2.649 3.697 ( 0.132 0.076 -1.274) 1.284 3.724 ( 2.235 1.290 -1.167) 2.832 3.877 ( -1.326 -0.765 0.700) 1.683 3.882 ( -1.034 -0.597 -0.051) 1.195 4.089 ( -0.065 -0.038 0.059) 0.096 4.090 ( -0.034 -0.020 -0.069) 0.079 4.093 ( 0.310 0.179 0.072) 0.365 4.095 ( 0.346 0.200 -0.068) 0.405 4.230 ( -1.153 -0.666 1.091) 1.721 4.252 ( -1.176 -0.679 -1.055) 1.720 4.293 ( 0.073 0.042 1.355) 1.358 4.320 ( 0.128 0.074 -1.242) 1.251 4.322 ( 2.069 1.194 1.517) 2.830 4.362 ( 2.873 1.659 -2.839) 4.367 4.881 ( -0.249 -0.144 0.146) 0.323 4.884 ( -0.261 -0.151 -0.140) 0.333 5.594 ( -0.702 -0.405 0.065) 0.813 5.595 ( -0.708 -0.409 -0.066) 0.820 6.641 ( -13.736 -7.930 13.427) 20.781 6.785 ( -9.333 -5.388 -3.564) 11.351 8.815 ( -0.596 -0.344 1.076) 1.277 8.842 ( -0.570 -0.329 -1.682) 1.807 8.847 ( 1.715 0.990 1.259) 2.347 8.869 ( 0.392 0.226 -0.524) 0.692 8.920 ( -0.823 -0.475 1.251) 1.571 8.938 ( -0.723 -0.418 -0.648) 1.057 8.966 ( 1.592 0.919 0.859) 2.029 9.023 ( 4.453 2.571 -6.313) 8.142 9.340 ( -2.980 -1.720 0.269) 3.451 9.346 ( -2.948 -1.702 -0.306) 3.418 ======================= Grid point 75 (13/20) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 6.696 3.866 5.604) 9.549 0.512 ( 8.195 4.732 4.442) 10.454 0.564 ( 5.370 3.100 -7.527) 9.752 0.608 ( 4.811 2.778 -5.085) 7.532 0.836 ( 12.372 7.143 6.630) 15.749 0.877 ( 0.355 0.205 2.707) 2.738 0.898 ( 0.613 0.354 -0.550) 0.897 0.921 ( 1.948 1.124 5.011) 5.493 0.950 ( 9.627 5.558 -0.476) 11.127 0.994 ( 2.797 1.615 0.827) 3.334 1.036 ( 1.102 0.636 -5.337) 5.486 1.109 ( 2.089 1.206 -5.443) 5.953 1.134 ( -1.022 -0.590 0.061) 1.182 1.143 ( 0.962 0.555 0.384) 1.175 1.155 ( 1.556 0.898 -0.988) 2.050 1.158 ( 0.221 0.128 -3.600) 3.609 1.399 ( 0.506 0.292 3.649) 3.695 1.399 ( -0.693 -0.400 3.808) 3.892 1.453 ( -1.490 -0.861 -2.342) 2.907 1.460 ( -0.382 -0.220 -2.472) 2.511 1.470 ( -1.979 -1.142 0.105) 2.287 1.508 ( -0.467 -0.270 -3.626) 3.666 1.528 ( -1.022 -0.590 0.982) 1.536 1.549 ( -0.850 -0.491 -0.973) 1.382 1.669 ( 1.427 0.824 1.222) 2.052 1.702 ( 1.843 1.064 -2.079) 2.975 1.850 ( -0.249 -0.144 3.274) 3.287 1.866 ( -2.022 -1.168 2.279) 3.263 1.999 ( 0.165 0.095 0.215) 0.287 2.005 ( 0.257 0.149 -0.280) 0.408 2.049 ( 0.296 0.171 0.579) 0.672 2.063 ( 0.145 0.084 -0.794) 0.812 2.087 ( 1.382 0.798 0.196) 1.607 2.088 ( 0.173 0.100 2.077) 2.086 2.089 ( 1.282 0.740 0.049) 1.481 2.129 ( -0.675 -0.390 -1.964) 2.113 2.953 ( -0.302 -0.174 0.510) 0.618 2.964 ( -0.263 -0.152 -0.539) 0.619 3.027 ( 0.344 0.198 -0.135) 0.419 3.033 ( 1.872 1.081 -0.339) 2.188 3.057 ( 1.566 0.904 0.397) 1.851 3.071 ( -1.280 -0.739 -1.098) 1.841 3.229 ( 1.271 0.734 0.059) 1.469 3.230 ( 1.239 0.715 -0.053) 1.432 3.271 ( -0.124 -0.072 0.126) 0.191 3.274 ( -0.077 -0.044 -0.101) 0.134 3.309 ( 1.127 0.651 0.055) 1.302 3.311 ( 1.139 0.658 -0.124) 1.321 3.615 ( -0.883 -0.510 0.034) 1.020 3.616 ( -0.861 -0.497 -0.082) 0.998 3.653 ( 0.612 0.353 0.034) 0.708 3.655 ( 0.626 0.362 -0.224) 0.757 3.676 ( 0.243 0.140 1.170) 1.203 3.701 ( 0.173 0.100 -1.211) 1.228 3.737 ( 1.783 1.029 2.414) 3.172 3.776 ( 2.143 1.237 -1.476) 2.881 3.843 ( -1.673 -0.966 0.789) 2.086 3.852 ( -1.549 -0.895 -0.182) 1.798 4.087 ( -0.073 -0.042 0.075) 0.112 4.089 ( -0.070 -0.040 -0.092) 0.123 4.102 ( 0.448 0.259 0.092) 0.526 4.104 ( 0.448 0.258 -0.085) 0.524 4.207 ( -0.862 -0.497 0.907) 1.346 4.225 ( -1.166 -0.673 -0.826) 1.580 4.296 ( 0.147 0.085 1.376) 1.386 4.323 ( 0.120 0.069 -1.269) 1.277 4.370 ( 2.191 1.265 2.143) 3.316 4.424 ( 2.561 1.479 -3.087) 4.275 4.874 ( -0.354 -0.204 0.123) 0.427 4.876 ( -0.385 -0.222 -0.117) 0.459 5.574 ( -1.030 -0.595 0.055) 1.191 5.575 ( -1.043 -0.602 -0.057) 1.206 6.415 ( -7.596 -4.386 9.260) 12.755 6.563 ( -9.874 -5.701 -5.436) 12.631 8.799 ( -0.755 -0.436 1.064) 1.376 8.826 ( -0.793 -0.458 -1.736) 1.962 8.873 ( 0.204 0.118 0.460) 0.517 8.880 ( 1.104 0.638 -0.196) 1.290 8.896 ( -1.179 -0.681 1.405) 1.956 8.917 ( -1.110 -0.641 -0.735) 1.477 9.000 ( 1.146 0.662 2.456) 2.790 9.067 ( -0.069 -0.040 -4.057) 4.058 9.259 ( -3.953 -2.282 0.402) 4.583 9.270 ( -3.399 -1.962 -0.701) 3.987 ======================= Grid point 76 (14/20) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 4.905 2.832 4.352) 7.143 0.669 ( 3.901 2.252 -6.242) 7.697 0.679 ( 6.549 3.781 3.262) 8.235 0.738 ( 6.904 3.986 -2.307) 8.300 0.865 ( -1.284 -0.741 1.310) 1.978 0.891 ( -0.969 -0.560 -1.124) 1.586 0.963 ( 1.593 0.920 5.655) 5.946 1.006 ( -1.786 -1.031 1.567) 2.590 1.041 ( 4.696 2.711 -0.589) 5.455 1.063 ( 1.156 0.668 -4.403) 4.601 1.079 ( -1.799 -1.038 0.805) 2.228 1.126 ( 0.057 0.033 -2.647) 2.648 1.165 ( 6.040 3.487 1.313) 7.097 1.167 ( 1.129 0.652 1.664) 2.114 1.187 ( 3.917 2.261 -2.756) 5.296 1.200 ( 2.122 1.225 -1.854) 3.073 1.389 ( -0.130 -0.075 2.429) 2.433 1.412 ( 0.607 0.350 2.455) 2.553 1.420 ( -1.015 -0.586 -1.835) 2.177 1.438 ( -1.306 -0.754 1.902) 2.427 1.450 ( -0.545 -0.315 -1.353) 1.492 1.497 ( -0.688 -0.397 -3.196) 3.293 1.507 ( -0.764 -0.441 0.837) 1.216 1.527 ( -1.020 -0.589 -1.082) 1.599 1.696 ( 0.959 0.554 1.566) 1.918 1.735 ( 1.181 0.682 -2.164) 2.557 1.827 ( -1.386 -0.800 2.317) 2.816 1.840 ( -0.801 -0.463 0.681) 1.149 2.010 ( 0.602 0.348 0.073) 0.699 2.014 ( 0.425 0.245 -0.387) 0.625 2.054 ( 0.151 0.087 0.347) 0.388 2.063 ( -0.053 -0.031 -0.590) 0.593 2.078 ( -0.732 -0.423 1.841) 2.026 2.113 ( -0.696 -0.402 -1.586) 1.778 2.115 ( 0.966 0.557 0.142) 1.124 2.115 ( 0.934 0.539 0.092) 1.083 2.947 ( -0.221 -0.128 0.544) 0.601 2.959 ( -0.201 -0.116 -0.570) 0.615 3.023 ( -0.277 -0.160 -0.338) 0.466 3.028 ( -0.663 -0.383 -0.811) 1.115 3.100 ( 1.998 1.154 0.432) 2.347 3.104 ( 1.900 1.097 0.037) 2.194 3.253 ( 0.687 0.397 0.032) 0.794 3.253 ( 0.631 0.364 -0.009) 0.729 3.272 ( 0.277 0.160 0.141) 0.349 3.275 ( 0.249 0.144 -0.136) 0.319 3.331 ( 0.753 0.435 0.014) 0.870 3.332 ( 0.739 0.426 -0.150) 0.866 3.596 ( -0.720 -0.416 0.059) 0.833 3.598 ( -0.707 -0.408 -0.091) 0.822 3.666 ( 0.486 0.281 0.045) 0.563 3.668 ( 0.482 0.278 -0.187) 0.587 3.681 ( 0.184 0.106 1.091) 1.112 3.704 ( 0.113 0.065 -1.126) 1.133 3.772 ( 1.253 0.723 2.377) 2.783 3.804 ( -0.117 -0.067 -0.695) 0.708 3.809 ( -1.268 -0.732 0.641) 1.598 3.828 ( 0.055 0.032 -1.332) 1.333 4.086 ( -0.039 -0.023 0.060) 0.075 4.087 ( -0.063 -0.036 -0.083) 0.110 4.111 ( 0.320 0.185 0.083) 0.379 4.112 ( 0.310 0.179 -0.076) 0.366 4.193 ( -0.465 -0.269 0.557) 0.774 4.204 ( -0.750 -0.433 -0.509) 1.004 4.299 ( 0.138 0.080 1.291) 1.301 4.325 ( 0.038 0.022 -1.198) 1.199 4.412 ( 1.428 0.825 2.631) 3.105 4.470 ( 1.541 0.890 -2.950) 3.445 4.867 ( -0.247 -0.143 0.083) 0.297 4.868 ( -0.289 -0.167 -0.078) 0.342 5.553 ( -0.755 -0.436 0.036) 0.873 5.554 ( -0.770 -0.444 -0.044) 0.890 6.291 ( -3.689 -2.130 4.727) 6.363 6.381 ( -6.250 -3.609 -3.881) 8.194 8.785 ( -0.428 -0.247 0.968) 1.087 8.810 ( -0.597 -0.345 -1.602) 1.744 8.873 ( -0.804 -0.464 1.379) 1.663 8.876 ( 0.098 0.056 0.956) 0.963 8.894 ( -0.884 -0.511 -0.746) 1.265 8.900 ( 0.649 0.375 -1.427) 1.612 9.011 ( -0.077 -0.045 1.666) 1.669 9.039 ( -1.903 -1.099 -1.078) 2.448 9.187 ( -2.303 -1.330 1.203) 2.919 9.217 ( -1.382 -0.798 -1.676) 2.315 ======================= Grid point 77 (15/20) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 0.000 0.000 3.778) 3.778 0.716 ( 0.000 0.000 -5.207) 5.207 0.769 ( -0.000 -0.000 4.318) 4.318 0.845 ( 0.000 0.000 0.962) 0.962 0.851 ( 0.000 0.000 -3.308) 3.308 0.874 ( 0.000 0.000 -1.709) 1.709 0.954 ( 0.000 0.000 3.092) 3.092 0.982 ( 0.000 0.000 5.578) 5.578 1.012 ( 0.000 0.000 -2.088) 2.088 1.077 ( 0.000 0.000 -4.233) 4.233 1.105 ( -0.000 -0.000 -1.622) 1.622 1.115 ( 0.000 0.000 -4.118) 4.118 1.181 ( 0.000 0.000 2.465) 2.465 1.227 ( 0.000 0.000 -2.102) 2.102 1.248 ( 0.000 0.000 1.927) 1.927 1.254 ( 0.000 0.000 0.949) 0.949 1.388 ( 0.000 0.000 3.025) 3.025 1.411 ( 0.000 0.000 -1.665) 1.665 1.419 ( 0.000 0.000 1.644) 1.644 1.420 ( 0.000 0.000 1.563) 1.563 1.442 ( 0.000 0.000 -0.510) 0.510 1.485 ( 0.000 0.000 -2.948) 2.948 1.499 ( 0.000 0.000 0.444) 0.444 1.513 ( 0.000 0.000 -0.877) 0.877 1.708 ( 0.000 0.000 1.790) 1.790 1.750 ( 0.000 0.000 -2.225) 2.225 1.810 ( 0.000 0.000 1.803) 1.803 1.827 ( 0.000 0.000 -0.031) 0.031 2.018 ( -0.000 -0.000 -0.149) 0.149 2.019 ( 0.000 0.000 -0.223) 0.223 2.055 ( 0.000 0.000 0.208) 0.208 2.062 ( 0.000 0.000 -0.454) 0.454 2.068 ( 0.000 0.000 1.808) 1.808 2.104 ( 0.000 0.000 -1.595) 1.595 2.126 ( -0.000 -0.000 0.127) 0.127 2.126 ( 0.000 0.000 0.096) 0.096 2.944 ( 0.000 0.000 0.556) 0.556 2.956 ( 0.000 0.000 -0.580) 0.580 3.018 ( 0.000 0.000 -0.185) 0.185 3.023 ( 0.000 0.000 -0.609) 0.609 3.125 ( 0.000 0.000 0.295) 0.295 3.127 ( -0.000 -0.000 0.114) 0.114 3.258 ( 0.000 0.000 0.055) 0.055 3.259 ( 0.000 0.000 -0.016) 0.016 3.278 ( 0.000 0.000 0.096) 0.096 3.280 ( 0.000 0.000 -0.109) 0.109 3.339 ( 0.000 0.000 -0.012) 0.012 3.341 ( 0.000 0.000 -0.156) 0.156 3.588 ( 0.000 0.000 0.070) 0.070 3.589 ( 0.000 0.000 -0.094) 0.094 3.672 ( 0.000 0.000 0.057) 0.057 3.674 ( 0.000 0.000 -0.164) 0.164 3.683 ( 0.000 0.000 1.049) 1.049 3.705 ( 0.000 0.000 -1.081) 1.081 3.787 ( 0.000 0.000 2.355) 2.355 3.792 ( 0.000 0.000 0.246) 0.246 3.796 ( -0.000 -0.000 0.150) 0.150 3.836 ( 0.000 0.000 -2.042) 2.042 4.085 ( 0.000 0.000 0.041) 0.041 4.087 ( 0.000 0.000 -0.066) 0.066 4.115 ( 0.000 0.000 0.083) 0.083 4.116 ( 0.000 0.000 -0.069) 0.069 4.188 ( 0.000 0.000 0.365) 0.365 4.195 ( 0.000 0.000 -0.349) 0.349 4.301 ( 0.000 0.000 1.220) 1.220 4.325 ( 0.000 0.000 -1.136) 1.136 4.428 ( 0.000 0.000 2.782) 2.782 4.487 ( 0.000 0.000 -2.890) 2.890 4.864 ( 0.000 0.000 0.053) 0.053 4.865 ( 0.000 0.000 -0.048) 0.048 5.544 ( 0.000 0.000 0.025) 0.025 5.545 ( 0.000 0.000 -0.036) 0.036 6.253 ( 0.000 0.000 2.749) 2.749 6.307 ( 0.000 0.000 -2.501) 2.501 8.781 ( 0.000 0.000 0.873) 0.873 8.803 ( 0.000 0.000 -1.405) 1.405 8.864 ( 0.000 0.000 1.235) 1.235 8.877 ( 0.000 0.000 1.155) 1.155 8.883 ( 0.000 0.000 -0.704) 0.704 8.908 ( 0.000 0.000 -1.946) 1.946 9.008 ( -0.000 -0.000 0.647) 0.647 9.011 ( 0.000 0.000 0.168) 0.168 9.162 ( 0.000 0.000 1.870) 1.870 9.203 ( 0.000 0.000 -2.016) 2.016 ======================= Grid point 83 (16/20) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 4.590 7.949 5.533) 10.718 0.455 ( 4.407 7.632 4.206) 9.765 0.549 ( 3.976 6.887 -6.791) 10.457 0.577 ( 2.593 4.492 -6.257) 8.127 0.752 ( 6.979 12.088 8.187) 16.182 0.878 ( 3.007 5.209 0.374) 6.026 0.887 ( 1.097 1.901 3.876) 4.454 0.899 ( 2.520 4.364 -0.655) 5.082 0.909 ( 0.936 1.622 3.354) 3.841 0.975 ( 1.960 3.396 0.256) 3.929 1.034 ( 0.781 1.353 -6.004) 6.204 1.088 ( 0.915 1.585 -5.282) 5.590 1.135 ( 0.029 0.049 -0.502) 0.505 1.143 ( 0.303 0.525 0.939) 1.118 1.146 ( 0.082 0.143 -4.110) 4.113 1.159 ( 0.792 1.372 -0.775) 1.764 1.391 ( -0.113 -0.195 3.313) 3.320 1.398 ( -0.664 -1.149 3.706) 3.936 1.463 ( -0.152 -0.263 -2.100) 2.122 1.472 ( 0.084 0.146 -1.642) 1.650 1.481 ( -1.462 -2.533 -0.670) 3.000 1.509 ( -0.329 -0.569 -3.118) 3.187 1.540 ( -0.356 -0.617 0.270) 0.762 1.551 ( -0.508 -0.879 -0.874) 1.339 1.662 ( 0.948 1.642 1.028) 2.157 1.691 ( 1.215 2.105 -1.930) 3.104 1.850 ( -0.095 -0.165 4.078) 4.083 1.878 ( -1.310 -2.269 2.057) 3.331 1.999 ( -0.149 -0.259 0.096) 0.314 2.001 ( -0.129 -0.223 -0.025) 0.259 2.054 ( 0.452 0.783 0.614) 1.093 2.065 ( 0.380 0.659 -0.257) 0.803 2.078 ( 0.348 0.603 1.308) 1.482 2.081 ( 0.838 1.451 0.287) 1.700 2.086 ( 0.565 0.978 0.443) 1.213 2.127 ( -0.627 -1.086 -2.366) 2.678 2.957 ( -0.093 -0.161 0.326) 0.375 2.964 ( -0.174 -0.301 -0.312) 0.467 3.021 ( 0.884 1.532 -0.187) 1.779 3.022 ( 1.446 2.505 -0.076) 2.893 3.051 ( 0.014 0.025 0.955) 0.955 3.081 ( -1.304 -2.259 -1.894) 3.224 3.222 ( 0.731 1.266 0.069) 1.464 3.223 ( 0.715 1.238 -0.068) 1.431 3.273 ( -0.071 -0.123 0.064) 0.155 3.274 ( -0.031 -0.054 -0.031) 0.070 3.302 ( 0.626 1.085 0.038) 1.253 3.303 ( 0.637 1.104 -0.088) 1.278 3.623 ( -0.351 -0.608 -0.007) 0.702 3.624 ( -0.328 -0.568 -0.103) 0.664 3.647 ( 0.203 0.352 0.033) 0.407 3.649 ( 0.229 0.396 -0.176) 0.490 3.676 ( 0.184 0.318 1.139) 1.197 3.698 ( 0.103 0.179 -0.913) 0.936 3.727 ( 1.016 1.760 2.039) 2.879 3.762 ( 1.324 2.294 -1.379) 2.986 3.852 ( -0.952 -1.649 0.812) 2.070 3.861 ( -0.871 -1.509 -0.137) 1.748 4.088 ( -0.046 -0.080 0.007) 0.093 4.089 ( -0.018 -0.032 -0.003) 0.037 4.100 ( 0.248 0.430 0.037) 0.498 4.101 ( 0.250 0.433 -0.050) 0.503 4.212 ( -0.591 -1.024 0.949) 1.516 4.231 ( -0.771 -1.335 -0.810) 1.741 4.298 ( 0.172 0.298 1.179) 1.229 4.321 ( 0.120 0.208 -0.839) 0.872 4.358 ( 1.260 2.183 1.664) 3.021 4.407 ( 1.550 2.684 -3.102) 4.385 4.876 ( -0.202 -0.350 0.131) 0.425 4.879 ( -0.217 -0.375 -0.125) 0.451 5.580 ( -0.580 -1.004 0.058) 1.161 5.581 ( -0.587 -1.016 -0.059) 1.175 6.463 ( -5.111 -8.852 10.782) 14.857 6.622 ( -5.966 -10.333 -5.413) 13.102 8.810 ( -0.173 -0.300 0.694) 0.775 8.829 ( -0.451 -0.782 -1.126) 1.443 8.865 ( 0.287 0.497 0.523) 0.776 8.869 ( -0.080 -0.139 0.185) 0.245 8.911 ( -0.177 -0.307 0.921) 0.987 8.926 ( -0.442 -0.766 -0.631) 1.087 8.991 ( 0.766 1.327 2.335) 2.792 9.066 ( 0.632 1.095 -5.186) 5.338 9.281 ( -2.380 -4.122 0.261) 4.767 9.288 ( -2.343 -4.058 -0.331) 4.697 ======================= Grid point 84 (17/20) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 3.578 7.962 3.528) 9.415 0.610 ( 6.001 5.699 -0.008) 8.275 0.668 ( 3.018 6.084 -1.818) 7.030 0.694 ( 4.676 6.967 -3.482) 9.084 0.890 ( -1.259 1.457 1.969) 2.754 0.912 ( -0.797 1.054 -0.576) 1.442 0.944 ( 3.019 1.345 4.834) 5.855 0.972 ( 5.629 5.283 3.488) 8.472 1.018 ( 0.793 1.105 -1.426) 1.971 1.033 ( 3.646 0.915 -1.437) 4.025 1.080 ( 2.517 4.017 -0.987) 4.842 1.114 ( -1.082 -1.438 0.239) 1.815 1.133 ( 1.311 1.629 -1.277) 2.450 1.148 ( 2.358 1.145 -2.813) 3.845 1.165 ( 0.493 0.630 -1.319) 1.542 1.185 ( 1.008 1.292 -1.583) 2.278 1.373 ( -0.133 -1.981 2.695) 3.347 1.384 ( 0.370 -1.290 1.201) 1.801 1.438 ( -1.152 -1.477 -0.233) 1.887 1.450 ( -0.982 -0.175 -1.898) 2.145 1.478 ( -0.211 1.153 0.706) 1.369 1.505 ( -0.641 0.658 -0.908) 1.292 1.525 ( -0.857 -0.013 -0.699) 1.106 1.532 ( -0.643 -1.192 -1.135) 1.767 1.692 ( 0.855 1.504 1.359) 2.200 1.726 ( 1.095 1.406 -1.969) 2.656 1.837 ( -1.227 -1.558 2.434) 3.139 1.844 ( -0.339 -0.609 1.355) 1.524 2.000 ( 0.402 -0.086 0.047) 0.414 2.003 ( 0.550 -0.326 -0.276) 0.696 2.059 ( -0.693 0.253 0.753) 1.054 2.071 ( -0.927 -0.845 0.293) 1.288 2.079 ( 0.406 0.765 0.341) 0.930 2.104 ( 0.377 -0.521 -0.903) 1.108 2.109 ( 0.805 1.236 0.208) 1.490 2.113 ( 0.710 0.296 -0.466) 0.899 2.952 ( -0.369 0.025 0.236) 0.439 2.959 ( -0.070 -0.341 -0.408) 0.536 3.027 ( -0.255 -0.092 -0.097) 0.288 3.037 ( -0.836 -0.678 -1.002) 1.471 3.083 ( 1.701 1.922 0.317) 2.586 3.085 ( 1.908 1.832 0.059) 2.646 3.248 ( 0.820 1.184 0.047) 1.441 3.249 ( 0.797 1.176 -0.043) 1.422 3.271 ( -0.038 0.008 0.141) 0.146 3.274 ( 0.030 0.056 -0.124) 0.139 3.323 ( 0.734 0.758 0.013) 1.056 3.325 ( 0.756 0.710 -0.123) 1.044 3.609 ( -0.835 -0.088 0.039) 0.840 3.611 ( -0.823 -0.050 -0.127) 0.834 3.656 ( 0.619 -0.089 0.059) 0.628 3.658 ( 0.621 -0.086 -0.179) 0.652 3.682 ( 0.102 0.442 1.013) 1.110 3.702 ( 0.177 0.087 -0.912) 0.933 3.760 ( 1.134 1.242 2.349) 2.889 3.799 ( 0.883 0.884 -1.437) 1.905 3.819 ( -1.157 -1.413 0.713) 1.961 3.832 ( -0.786 -0.974 -0.556) 1.369 4.087 ( -0.072 -0.034 0.057) 0.098 4.088 ( -0.033 -0.005 -0.081) 0.088 4.108 ( 0.287 0.359 0.054) 0.463 4.109 ( 0.317 0.309 -0.053) 0.445 4.195 ( -0.426 -0.724 0.629) 1.049 4.207 ( -0.607 -1.076 -0.533) 1.346 4.302 ( -0.100 0.399 1.096) 1.171 4.324 ( 0.047 0.005 -0.975) 0.976 4.399 ( 1.378 1.604 2.426) 3.218 4.456 ( 1.585 1.787 -2.991) 3.827 4.869 ( -0.235 -0.295 0.098) 0.390 4.871 ( -0.266 -0.330 -0.094) 0.434 5.559 ( -0.704 -0.863 0.043) 1.115 5.560 ( -0.716 -0.880 -0.046) 1.135 6.324 ( -3.859 -4.613 6.058) 8.537 6.434 ( -5.975 -7.126 -4.566) 10.360 8.801 ( -1.024 0.632 0.543) 1.320 8.817 ( -0.178 -0.365 -1.059) 1.134 8.867 ( 0.348 -0.556 0.677) 0.942 8.869 ( 0.342 -0.467 0.543) 0.793 8.909 ( -0.513 0.711 -0.432) 0.977 8.910 ( -0.893 -0.078 -0.404) 0.983 9.007 ( 0.319 -0.027 2.434) 2.455 9.059 ( -1.472 -0.809 -2.632) 3.123 9.200 ( -2.404 -3.651 0.494) 4.399 9.213 ( -1.440 -3.790 -0.783) 4.129 ======================= Grid point 85 (18/20) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 0.459 6.984 2.598) 7.466 0.731 ( 2.044 4.077 -3.551) 5.780 0.772 ( 2.125 5.357 3.113) 6.550 0.834 ( 3.838 5.876 -1.979) 7.292 0.860 ( -1.957 0.118 1.182) 2.290 0.895 ( -1.953 1.055 -1.697) 2.794 0.965 ( -1.028 -1.101 3.195) 3.532 1.003 ( -2.363 0.336 1.726) 2.946 1.031 ( -1.516 -1.109 -0.596) 1.971 1.069 ( 2.580 -1.326 -0.288) 2.915 1.091 ( -0.252 1.824 -3.487) 3.943 1.107 ( 0.629 -0.853 -3.454) 3.614 1.172 ( 0.704 -0.401 1.478) 1.685 1.203 ( 1.768 -0.810 -1.267) 2.321 1.220 ( 3.940 1.084 1.539) 4.367 1.231 ( 2.585 1.027 -0.127) 2.784 1.360 ( 0.714 -2.078 2.899) 3.637 1.384 ( 0.842 -0.975 -0.111) 1.294 1.415 ( -0.498 -0.398 -0.043) 0.639 1.437 ( -0.499 0.103 -2.076) 2.137 1.484 ( -0.559 1.566 1.370) 2.154 1.493 ( -1.258 0.709 0.880) 1.691 1.511 ( -0.459 -0.779 -1.235) 1.530 1.517 ( -1.093 1.357 -0.841) 1.935 1.715 ( 0.080 1.378 1.574) 2.094 1.752 ( 0.445 1.025 -1.901) 2.205 1.810 ( -0.478 -0.818 1.803) 2.037 1.830 ( -0.548 -0.534 -0.233) 0.800 2.006 ( 0.711 -0.833 -0.031) 1.095 2.008 ( 0.608 -0.792 -0.291) 1.040 2.043 ( 0.053 -1.547 0.644) 1.677 2.050 ( -0.140 -1.015 -0.074) 1.027 2.089 ( -0.395 1.260 0.337) 1.363 2.106 ( 0.078 0.119 -1.112) 1.121 2.127 ( 0.211 0.687 0.237) 0.757 2.129 ( 0.166 0.717 0.119) 0.746 2.947 ( -0.241 0.128 0.235) 0.360 2.956 ( -0.005 -0.182 -0.559) 0.588 3.021 ( -0.302 0.048 -0.031) 0.307 3.025 ( -0.198 0.019 -0.331) 0.386 3.121 ( 0.859 0.859 0.310) 1.254 3.124 ( 0.809 0.991 -0.046) 1.280 3.262 ( -0.152 0.558 0.061) 0.582 3.263 ( -0.097 0.656 -0.014) 0.663 3.276 ( 0.358 0.261 0.105) 0.456 3.279 ( 0.298 0.224 -0.132) 0.395 3.337 ( 0.329 0.212 -0.032) 0.392 3.338 ( 0.347 0.162 -0.136) 0.406 3.598 ( -0.737 0.544 0.076) 0.919 3.599 ( -0.747 0.577 -0.116) 0.951 3.663 ( 0.599 -0.567 0.061) 0.827 3.666 ( 0.593 -0.575 -0.158) 0.841 3.687 ( -0.096 0.441 0.914) 1.019 3.705 ( 0.078 0.018 -0.852) 0.855 3.783 ( 0.584 0.391 1.990) 2.110 3.794 ( -0.518 -0.764 0.513) 1.056 3.795 ( -0.321 -0.669 0.185) 0.765 3.833 ( 0.384 0.318 -2.029) 2.090 4.086 ( -0.027 -0.011 0.078) 0.083 4.088 ( -0.059 0.068 -0.115) 0.146 4.114 ( 0.112 0.168 0.056) 0.209 4.115 ( 0.136 0.117 -0.044) 0.185 4.185 ( -0.040 -0.415 0.346) 0.542 4.192 ( -0.120 -0.663 -0.304) 0.739 4.304 ( -0.128 0.318 0.966) 1.025 4.324 ( 0.050 -0.184 -0.956) 0.975 4.427 ( 0.511 0.746 2.807) 2.949 4.487 ( 0.537 0.832 -2.902) 3.066 4.864 ( -0.074 -0.149 0.056) 0.175 4.865 ( -0.099 -0.182 -0.052) 0.214 5.544 ( -0.255 -0.440 0.025) 0.509 5.545 ( -0.260 -0.457 -0.032) 0.526 6.254 ( -1.031 -1.591 2.891) 3.457 6.311 ( -2.302 -3.423 -2.581) 4.866 8.792 ( -0.773 0.745 0.881) 1.388 8.815 ( -0.483 0.844 -1.440) 1.737 8.870 ( -0.042 0.485 0.983) 1.097 8.875 ( 0.519 0.316 0.739) 0.957 8.892 ( -1.040 0.053 -0.153) 1.053 8.911 ( -0.272 0.610 -1.599) 1.733 9.003 ( 0.069 -0.717 1.119) 1.331 9.018 ( -1.469 -1.208 -0.352) 1.935 9.149 ( -0.114 -2.500 1.227) 2.787 9.178 ( 0.905 -3.094 -1.550) 3.577 ======================= Grid point 92 (19/20) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 3.943 6.830 0.873) 7.935 0.723 ( 3.331 5.769 -1.144) 6.759 0.784 ( 3.471 6.013 2.543) 7.394 0.836 ( 3.665 6.348 -2.967) 7.908 0.919 ( 0.443 0.768 1.463) 1.710 0.928 ( 0.273 0.474 0.345) 0.647 0.952 ( 0.004 0.007 2.973) 2.973 1.010 ( -1.283 -2.222 -3.119) 4.039 1.032 ( -0.174 -0.301 -0.433) 0.555 1.041 ( 1.215 2.105 -0.519) 2.486 1.090 ( -0.218 -0.378 0.986) 1.078 1.112 ( 0.418 0.723 -1.078) 1.363 1.162 ( -0.389 -0.674 -0.743) 1.076 1.180 ( 1.268 2.195 0.801) 2.659 1.189 ( -0.469 -0.813 -1.272) 1.581 1.201 ( 1.235 2.140 -0.581) 2.538 1.344 ( -0.458 -0.793 2.709) 2.860 1.372 ( 0.166 0.288 -0.386) 0.509 1.420 ( -0.186 -0.322 -0.142) 0.398 1.439 ( -0.297 -0.515 -2.200) 2.279 1.490 ( -0.134 -0.233 0.665) 0.717 1.501 ( -0.862 -1.493 -0.112) 1.727 1.530 ( 0.431 0.747 0.446) 0.971 1.533 ( 0.647 1.120 0.100) 1.297 1.723 ( 0.917 1.588 1.250) 2.219 1.753 ( 0.744 1.288 -1.590) 2.177 1.810 ( -0.628 -1.088 1.814) 2.207 1.832 ( -0.417 -0.723 -0.408) 0.929 1.993 ( -0.319 -0.553 0.025) 0.639 1.996 ( -0.196 -0.340 -0.280) 0.482 2.035 ( -0.927 -1.606 0.718) 1.989 2.046 ( -0.951 -1.647 -0.261) 1.919 2.101 ( 0.429 0.743 -0.467) 0.977 2.102 ( 0.526 0.910 -0.476) 1.154 2.130 ( 0.490 0.849 0.318) 1.031 2.131 ( 0.486 0.841 0.268) 1.008 2.952 ( -0.038 -0.065 -0.292) 0.302 2.953 ( -0.113 -0.196 -0.328) 0.399 3.026 ( -0.014 -0.024 0.088) 0.092 3.027 ( -0.165 -0.286 0.005) 0.330 3.117 ( 0.827 1.432 0.289) 1.678 3.122 ( 0.961 1.665 -0.193) 1.932 3.270 ( 0.507 0.878 0.034) 1.014 3.270 ( 0.511 0.885 -0.028) 1.023 3.271 ( 0.057 0.099 0.214) 0.242 3.275 ( 0.092 0.160 -0.208) 0.278 3.335 ( 0.245 0.425 -0.056) 0.494 3.335 ( 0.224 0.388 -0.111) 0.461 3.611 ( 0.136 0.236 0.079) 0.283 3.613 ( 0.159 0.275 -0.157) 0.354 3.651 ( -0.197 -0.341 0.075) 0.401 3.653 ( -0.214 -0.370 -0.134) 0.448 3.691 ( 0.248 0.430 0.698) 0.856 3.704 ( 0.021 0.036 -0.526) 0.527 3.780 ( 0.387 0.670 1.904) 2.055 3.794 ( -0.548 -0.949 -0.168) 1.108 3.795 ( -0.548 -0.949 0.862) 1.394 3.831 ( 0.314 0.544 -2.011) 2.107 4.086 ( -0.021 -0.037 0.111) 0.118 4.089 ( 0.021 0.037 -0.162) 0.167 4.114 ( 0.140 0.243 0.027) 0.282 4.115 ( 0.127 0.220 -0.013) 0.254 4.183 ( -0.243 -0.422 0.324) 0.585 4.190 ( -0.405 -0.701 -0.265) 0.851 4.307 ( 0.101 0.175 0.654) 0.685 4.322 ( -0.148 -0.256 -0.694) 0.754 4.426 ( 0.654 1.133 2.813) 3.102 4.486 ( 0.725 1.256 -2.910) 3.252 4.864 ( -0.118 -0.204 0.059) 0.243 4.865 ( -0.146 -0.252 -0.056) 0.297 5.544 ( -0.359 -0.622 0.025) 0.719 5.545 ( -0.372 -0.644 -0.027) 0.744 6.255 ( -1.368 -2.369 3.029) 4.082 6.314 ( -2.892 -5.009 -2.658) 6.365 8.807 ( -0.050 -0.087 0.636) 0.644 8.824 ( 0.360 0.623 -1.145) 1.352 8.870 ( 0.340 0.589 0.347) 0.764 8.870 ( 0.682 1.181 0.604) 1.492 8.906 ( -0.111 -0.192 0.349) 0.413 8.921 ( 0.310 0.537 -1.005) 1.181 8.997 ( -0.549 -0.950 1.728) 2.047 9.030 ( -1.412 -2.445 -1.429) 3.164 9.135 ( -1.591 -2.756 0.254) 3.192 9.144 ( -1.668 -2.889 -0.507) 3.374 ======================= Grid point 93 (20/20) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -2.545 4.408 -0.051) 5.090 0.792 ( -1.005 1.740 -0.372) 2.044 0.865 ( -0.506 0.876 1.334) 1.674 0.867 ( -1.559 2.700 2.533) 4.017 0.920 ( -1.722 2.983 0.777) 3.531 0.946 ( 0.597 -1.035 -0.337) 1.241 0.950 ( -0.915 1.584 -2.165) 2.834 0.976 ( -1.075 1.863 -2.585) 3.363 1.020 ( 1.398 -2.421 0.916) 2.942 1.058 ( -0.207 0.359 -0.023) 0.415 1.102 ( -0.583 1.010 -1.331) 1.770 1.125 ( -0.364 0.631 1.421) 1.597 1.157 ( 0.049 -0.085 -1.117) 1.121 1.164 ( 1.528 -2.646 0.350) 3.075 1.205 ( 1.150 -1.992 -0.753) 2.420 1.207 ( 1.438 -2.491 -0.834) 2.995 1.342 ( -0.020 0.035 3.448) 3.448 1.381 ( -0.109 0.189 -0.639) 0.675 1.420 ( -0.431 0.747 -0.475) 0.985 1.435 ( 0.111 -0.193 -1.950) 1.963 1.480 ( 0.284 -0.492 -0.003) 0.568 1.485 ( 0.543 -0.941 -0.457) 1.179 1.539 ( -0.933 1.617 1.608) 2.463 1.546 ( -0.564 0.976 1.129) 1.596 1.743 ( -0.756 1.310 1.122) 1.883 1.764 ( 0.026 -0.045 -0.450) 0.453 1.803 ( -0.151 0.262 0.152) 0.338 1.820 ( 0.304 -0.527 -0.970) 1.145 1.986 ( 0.457 -0.792 0.111) 0.921 1.991 ( 0.383 -0.664 -0.430) 0.879 2.019 ( 0.432 -0.749 0.578) 1.040 2.028 ( 0.473 -0.819 -0.353) 1.010 2.109 ( -0.366 0.633 -0.220) 0.764 2.112 ( -0.146 0.253 -0.546) 0.619 2.138 ( -0.228 0.395 0.390) 0.600 2.139 ( -0.182 0.315 0.304) 0.474 2.950 ( -0.069 0.120 -0.299) 0.329 2.952 ( 0.078 -0.135 -0.539) 0.561 3.024 ( -0.094 0.163 0.354) 0.401 3.026 ( -0.006 0.011 0.210) 0.210 3.131 ( -0.166 0.287 0.368) 0.495 3.139 ( -0.249 0.431 -0.335) 0.600 3.271 ( -0.135 0.234 0.227) 0.353 3.275 ( -0.257 0.445 -0.153) 0.536 3.281 ( -0.103 0.179 0.009) 0.207 3.281 ( -0.025 0.044 -0.066) 0.083 3.339 ( -0.001 0.002 -0.088) 0.088 3.339 ( 0.020 -0.034 -0.111) 0.118 3.614 ( -0.602 1.042 0.121) 1.209 3.617 ( -0.649 1.124 -0.161) 1.308 3.647 ( 0.583 -1.010 0.050) 1.167 3.648 ( 0.626 -1.084 -0.107) 1.256 3.696 ( -0.258 0.447 0.471) 0.699 3.704 ( 0.102 -0.176 -0.283) 0.349 3.782 ( 0.172 -0.298 0.167) 0.383 3.783 ( 0.200 -0.347 0.105) 0.414 3.790 ( -0.029 0.050 2.320) 2.320 3.837 ( -0.052 0.091 -2.185) 2.188 4.086 ( 0.001 -0.002 0.141) 0.141 4.089 ( -0.031 0.053 -0.205) 0.214 4.117 ( -0.037 0.065 0.019) 0.077 4.117 ( -0.021 0.036 0.003) 0.042 4.180 ( 0.080 -0.139 0.142) 0.215 4.182 ( 0.191 -0.330 -0.101) 0.395 4.309 ( -0.171 0.297 0.340) 0.483 4.318 ( 0.209 -0.361 -0.467) 0.626 4.438 ( -0.183 0.317 2.965) 2.987 4.499 ( -0.205 0.354 -2.883) 2.912 4.862 ( 0.032 -0.055 0.024) 0.068 4.862 ( 0.050 -0.087 -0.022) 0.103 5.538 ( 0.103 -0.179 0.011) 0.207 5.538 ( 0.114 -0.197 -0.012) 0.227 6.237 ( 0.088 -0.152 1.152) 1.165 6.260 ( 1.010 -1.750 -1.043) 2.274 8.806 ( -0.294 0.508 0.974) 1.137 8.828 ( -0.167 0.290 -1.153) 1.201 8.881 ( -0.223 0.386 0.287) 0.530 8.888 ( 0.041 -0.071 -0.423) 0.431 8.912 ( -1.551 2.686 0.908) 3.232 8.929 ( -0.796 1.378 -0.810) 1.786 8.983 ( 0.819 -1.419 0.540) 1.725 8.988 ( 1.075 -1.862 -0.070) 2.151 9.107 ( 0.760 -1.317 0.346) 1.559 9.118 ( 1.405 -2.434 -0.668) 2.889 =================== 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 3/16128 10.0 10.170 10.170 9.190 -0.000 0.000 -0.000 3/16128 20.0 2.813 2.813 2.298 -0.000 -0.000 -0.000 3/16128 30.0 1.556 1.556 1.260 -0.000 -0.000 -0.000 3/16128 40.0 1.084 1.084 0.879 0.000 -0.000 -0.000 3/16128 50.0 0.846 0.846 0.689 0.000 -0.000 -0.000 3/16128 60.0 0.708 0.708 0.578 0.000 -0.000 -0.000 3/16128 70.0 0.619 0.619 0.507 0.000 -0.000 -0.000 3/16128 80.0 0.556 0.556 0.456 0.000 0.000 -0.000 3/16128 90.0 0.509 0.509 0.418 0.000 0.000 -0.000 3/16128 100.0 0.472 0.472 0.387 0.000 0.000 -0.000 3/16128 110.0 0.441 0.441 0.362 0.000 0.000 -0.000 3/16128 120.0 0.415 0.415 0.340 0.000 0.000 -0.000 3/16128 130.0 0.392 0.392 0.322 0.000 0.000 -0.000 3/16128 140.0 0.372 0.372 0.305 0.000 0.000 -0.000 3/16128 150.0 0.354 0.354 0.290 0.000 0.000 -0.000 3/16128 160.0 0.338 0.338 0.277 0.000 0.000 -0.000 3/16128 170.0 0.323 0.323 0.265 0.000 0.000 -0.000 3/16128 180.0 0.309 0.309 0.254 0.000 0.000 -0.000 3/16128 190.0 0.297 0.297 0.243 0.000 0.000 -0.000 3/16128 200.0 0.286 0.286 0.234 0.000 0.000 -0.000 3/16128 210.0 0.275 0.275 0.225 0.000 0.000 -0.000 3/16128 220.0 0.265 0.265 0.217 0.000 0.000 -0.000 3/16128 230.0 0.256 0.256 0.210 0.000 0.000 -0.000 3/16128 240.0 0.248 0.248 0.203 0.000 0.000 -0.000 3/16128 250.0 0.240 0.240 0.197 0.000 0.000 -0.000 3/16128 260.0 0.232 0.232 0.190 0.000 0.000 -0.000 3/16128 270.0 0.225 0.225 0.185 0.000 0.000 -0.000 3/16128 280.0 0.219 0.219 0.179 0.000 0.000 -0.000 3/16128 290.0 0.213 0.213 0.174 0.000 0.000 -0.000 3/16128 300.0 0.207 0.207 0.169 0.000 0.000 -0.000 3/16128 310.0 0.201 0.201 0.165 0.000 0.000 -0.000 3/16128 320.0 0.196 0.196 0.161 0.000 0.000 -0.000 3/16128 330.0 0.191 0.191 0.157 0.000 0.000 -0.000 3/16128 340.0 0.186 0.186 0.153 0.000 0.000 -0.000 3/16128 350.0 0.182 0.182 0.149 0.000 0.000 -0.000 3/16128 360.0 0.178 0.178 0.146 0.000 0.000 -0.000 3/16128 370.0 0.174 0.174 0.142 0.000 0.000 -0.000 3/16128 380.0 0.170 0.170 0.139 0.000 0.000 -0.000 3/16128 390.0 0.166 0.166 0.136 0.000 0.000 -0.000 3/16128 400.0 0.162 0.162 0.133 0.000 0.000 -0.000 3/16128 410.0 0.159 0.159 0.131 0.000 0.000 -0.000 3/16128 420.0 0.156 0.156 0.128 0.000 0.000 -0.000 3/16128 430.0 0.153 0.153 0.125 0.000 0.000 -0.000 3/16128 440.0 0.150 0.150 0.123 0.000 0.000 -0.000 3/16128 450.0 0.147 0.147 0.121 0.000 0.000 -0.000 3/16128 460.0 0.144 0.144 0.118 0.000 0.000 -0.000 3/16128 470.0 0.141 0.141 0.116 0.000 0.000 -0.000 3/16128 480.0 0.139 0.139 0.114 0.000 0.000 -0.000 3/16128 490.0 0.136 0.136 0.112 0.000 0.000 -0.000 3/16128 500.0 0.134 0.134 0.110 0.000 0.000 -0.000 3/16128 510.0 0.132 0.132 0.108 0.000 0.000 -0.000 3/16128 520.0 0.130 0.130 0.106 0.000 0.000 -0.000 3/16128 530.0 0.128 0.128 0.105 0.000 0.000 -0.000 3/16128 540.0 0.125 0.125 0.103 0.000 0.000 -0.000 3/16128 550.0 0.123 0.123 0.101 0.000 0.000 -0.000 3/16128 560.0 0.122 0.122 0.100 0.000 0.000 -0.000 3/16128 570.0 0.120 0.120 0.098 0.000 0.000 -0.000 3/16128 580.0 0.118 0.118 0.097 0.000 0.000 -0.000 3/16128 590.0 0.116 0.116 0.095 0.000 0.000 -0.000 3/16128 600.0 0.114 0.114 0.094 0.000 0.000 -0.000 3/16128 610.0 0.113 0.113 0.093 0.000 0.000 -0.000 3/16128 620.0 0.111 0.111 0.091 0.000 0.000 -0.000 3/16128 630.0 0.110 0.110 0.090 0.000 0.000 -0.000 3/16128 640.0 0.108 0.108 0.089 0.000 0.000 -0.000 3/16128 650.0 0.107 0.107 0.088 0.000 0.000 -0.000 3/16128 660.0 0.105 0.105 0.087 0.000 0.000 -0.000 3/16128 670.0 0.104 0.104 0.085 0.000 0.000 -0.000 3/16128 680.0 0.103 0.103 0.084 0.000 0.000 -0.000 3/16128 690.0 0.101 0.101 0.083 0.000 0.000 -0.000 3/16128 700.0 0.100 0.100 0.082 0.000 0.000 -0.000 3/16128 710.0 0.099 0.099 0.081 0.000 0.000 -0.000 3/16128 720.0 0.097 0.097 0.080 0.000 0.000 -0.000 3/16128 730.0 0.096 0.096 0.079 0.000 0.000 -0.000 3/16128 740.0 0.095 0.095 0.078 0.000 0.000 -0.000 3/16128 750.0 0.094 0.094 0.077 0.000 0.000 -0.000 3/16128 760.0 0.093 0.093 0.077 0.000 0.000 -0.000 3/16128 770.0 0.092 0.092 0.076 0.000 0.000 -0.000 3/16128 780.0 0.091 0.091 0.075 0.000 0.000 -0.000 3/16128 790.0 0.090 0.090 0.074 0.000 0.000 -0.000 3/16128 800.0 0.089 0.089 0.073 0.000 0.000 -0.000 3/16128 810.0 0.088 0.088 0.072 0.000 0.000 -0.000 3/16128 820.0 0.087 0.087 0.072 0.000 0.000 -0.000 3/16128 830.0 0.086 0.086 0.071 0.000 0.000 -0.000 3/16128 840.0 0.085 0.085 0.070 0.000 0.000 -0.000 3/16128 850.0 0.084 0.084 0.069 0.000 0.000 -0.000 3/16128 860.0 0.083 0.083 0.069 0.000 0.000 -0.000 3/16128 870.0 0.082 0.082 0.068 0.000 0.000 -0.000 3/16128 880.0 0.082 0.082 0.067 0.000 0.000 -0.000 3/16128 890.0 0.081 0.081 0.067 0.000 0.000 -0.000 3/16128 900.0 0.080 0.080 0.066 0.000 0.000 -0.000 3/16128 910.0 0.079 0.079 0.065 0.000 0.000 -0.000 3/16128 920.0 0.078 0.078 0.065 0.000 0.000 -0.000 3/16128 930.0 0.078 0.078 0.064 0.000 0.000 -0.000 3/16128 940.0 0.077 0.077 0.063 0.000 0.000 -0.000 3/16128 950.0 0.076 0.076 0.063 0.000 0.000 -0.000 3/16128 960.0 0.076 0.076 0.062 0.000 0.000 -0.000 3/16128 970.0 0.075 0.075 0.062 0.000 0.000 -0.000 3/16128 980.0 0.074 0.074 0.061 0.000 0.000 -0.000 3/16128 990.0 0.073 0.073 0.061 0.000 0.000 -0.000 3/16128 1000.0 0.073 0.073 0.060 0.000 0.000 -0.000 3/16128 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:29:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|