----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:59:33]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.536475540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.104387780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.851250980000000 Atomic positions (fractional): *1 O 0.44345521036603 0.47933350538859 0.78572302015077 15.999 2 O 0.94345521036603 0.02066649461141 0.21427697984923 15.999 3 O 0.55654478963397 0.97933350538859 0.71427697984923 15.999 4 O 0.05654478963397 0.52066649461141 0.28572302015077 15.999 5 O 0.55654478963397 0.52066649461141 0.21427697984923 15.999 6 O 0.05654478963397 0.97933350538859 0.78572302015077 15.999 7 O 0.44345521036603 0.02066649461141 0.28572302015077 15.999 8 O 0.94345521036603 0.47933350538859 0.71427697984923 15.999 *9 O 0.83605337662523 0.66567847896228 0.84269555615884 15.999 10 O 0.33605337662523 0.83432152103772 0.15730444384116 15.999 11 O 0.16394662337477 0.16567847896228 0.65730444384116 15.999 12 O 0.66394662337477 0.33432152103772 0.34269555615884 15.999 13 O 0.16394662337477 0.33432152103772 0.15730444384116 15.999 14 O 0.66394662337477 0.16567847896228 0.84269555615884 15.999 15 O 0.83605337662523 0.83432152103772 0.34269555615884 15.999 *16 O 0.57195456437592 0.80360743143139 0.51301138181731 15.999 *17 O 0.64950468991740 0.90679125002943 0.89858414944608 15.999 18 O 0.14950468991740 0.59320874997057 0.10141585055392 15.999 19 O 0.35049531008260 0.40679125002943 0.60141585055392 15.999 20 O 0.85049531008260 0.09320874997057 0.39858414944608 15.999 21 O 0.35049531008260 0.09320874997057 0.10141585055392 15.999 22 O 0.85049531008260 0.40679125002943 0.89858414944608 15.999 23 O 0.64950468991740 0.59320874997057 0.39858414944608 15.999 24 O 0.14950468991740 0.90679125002943 0.60141585055392 15.999 25 O 0.07195456437592 0.80360743143139 0.98698861818269 15.999 26 O 0.57195456437592 0.69639256856861 0.01301138181731 15.999 27 O 0.92804543562408 0.30360743143139 0.51301138181731 15.999 28 O 0.42804543562407 0.19639256856861 0.48698861818269 15.999 29 O 0.92804543562408 0.19639256856861 0.01301138181731 15.999 30 O 0.42804543562407 0.30360743143139 0.98698861818269 15.999 31 O 0.07195456437592 0.69639256856861 0.48698861818269 15.999 32 O 0.33605337662523 0.66567847896228 0.65730444384116 15.999 *33 K 0.29896289585787 0.76619124280924 0.81637287464095 39.098 34 K 0.79896289585787 0.73380875719076 0.18362712535905 39.098 35 K 0.70103710414213 0.26619124280924 0.68362712535905 39.098 36 K 0.20103710414213 0.23380875719076 0.31637287464095 39.098 37 K 0.70103710414213 0.23380875719076 0.18362712535905 39.098 38 K 0.20103710414213 0.26619124280924 0.81637287464095 39.098 39 K 0.29896289585787 0.73380875719076 0.31637287464095 39.098 40 K 0.79896289585787 0.76619124280924 0.68362712535905 39.098 *41 K 0.25681157074110 0.51657243868820 0.93889598119814 39.098 42 K 0.75681157074110 0.98342756131180 0.06110401880186 39.098 43 K 0.74318842925890 0.01657243868820 0.56110401880186 39.098 44 K 0.24318842925890 0.48342756131180 0.43889598119814 39.098 45 K 0.74318842925890 0.48342756131180 0.06110401880186 39.098 46 K 0.24318842925890 0.01657243868820 0.93889598119814 39.098 47 K 0.25681157074110 0.98342756131180 0.43889598119814 39.098 48 K 0.75681157074110 0.51657243868820 0.56110401880186 39.098 *49 Ga 0.78279508881716 0.76252464848387 0.93549295844305 69.723 50 Ga 0.28279508881716 0.73747535151613 0.06450704155695 69.723 51 Ga 0.21720491118283 0.26252464848387 0.56450704155695 69.723 52 Ga 0.71720491118284 0.23747535151613 0.43549295844305 69.723 53 Ga 0.21720491118283 0.23747535151613 0.06450704155695 69.723 54 Ga 0.71720491118284 0.26252464848387 0.93549295844305 69.723 55 Ga 0.78279508881716 0.73747535151613 0.43549295844305 69.723 56 Ga 0.28279508881716 0.76252464848387 0.56450704155695 69.723 *57 Ga 0.76460877584324 0.50882692415535 0.81104528531766 69.723 58 Ga 0.26460877584324 0.99117307584465 0.18895471468234 69.723 59 Ga 0.23539122415676 0.00882692415535 0.68895471468234 69.723 60 Ga 0.73539122415676 0.49117307584465 0.31104528531766 69.723 61 Ga 0.23539122415676 0.49117307584465 0.18895471468234 69.723 62 Ga 0.73539122415676 0.00882692415535 0.81104528531766 69.723 63 Ga 0.76460877584324 0.99117307584465 0.31104528531766 69.723 64 Ga 0.26460877584324 0.50882692415535 0.68895471468234 69.723 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.536475540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.104387780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.851250980000000 Atomic positions (fractional): *1 O 0.44345521036603 0.47933350538859 0.78572302015077 15.999 > 1 2 O 0.94345521036603 0.02066649461141 0.21427697984923 15.999 > 2 3 O 0.55654478963397 0.97933350538859 0.71427697984923 15.999 > 3 4 O 0.05654478963397 0.52066649461141 0.28572302015077 15.999 > 4 5 O 0.55654478963397 0.52066649461141 0.21427697984923 15.999 > 5 6 O 0.05654478963397 0.97933350538859 0.78572302015077 15.999 > 6 7 O 0.44345521036603 0.02066649461141 0.28572302015077 15.999 > 7 8 O 0.94345521036603 0.47933350538859 0.71427697984923 15.999 > 8 *9 O 0.83605337662523 0.66567847896228 0.84269555615884 15.999 > 9 10 O 0.33605337662523 0.83432152103772 0.15730444384116 15.999 > 10 11 O 0.16394662337477 0.16567847896228 0.65730444384116 15.999 > 11 12 O 0.66394662337477 0.33432152103772 0.34269555615884 15.999 > 12 13 O 0.16394662337477 0.33432152103772 0.15730444384116 15.999 > 13 14 O 0.66394662337477 0.16567847896228 0.84269555615884 15.999 > 14 15 O 0.83605337662523 0.83432152103772 0.34269555615884 15.999 > 15 *16 O 0.57195456437592 0.80360743143139 0.51301138181731 15.999 > 16 *17 O 0.64950468991740 0.90679125002943 0.89858414944608 15.999 > 17 18 O 0.14950468991740 0.59320874997057 0.10141585055392 15.999 > 18 19 O 0.35049531008260 0.40679125002943 0.60141585055392 15.999 > 19 20 O 0.85049531008260 0.09320874997057 0.39858414944608 15.999 > 20 21 O 0.35049531008260 0.09320874997057 0.10141585055392 15.999 > 21 22 O 0.85049531008260 0.40679125002943 0.89858414944608 15.999 > 22 23 O 0.64950468991740 0.59320874997057 0.39858414944608 15.999 > 23 24 O 0.14950468991740 0.90679125002943 0.60141585055392 15.999 > 24 25 O 0.07195456437592 0.80360743143139 0.98698861818269 15.999 > 25 26 O 0.57195456437592 0.69639256856861 0.01301138181731 15.999 > 26 27 O 0.92804543562408 0.30360743143139 0.51301138181731 15.999 > 27 28 O 0.42804543562407 0.19639256856861 0.48698861818269 15.999 > 28 29 O 0.92804543562408 0.19639256856861 0.01301138181731 15.999 > 29 30 O 0.42804543562407 0.30360743143139 0.98698861818269 15.999 > 30 31 O 0.07195456437592 0.69639256856861 0.48698861818269 15.999 > 31 32 O 0.33605337662523 0.66567847896228 0.65730444384116 15.999 > 32 *33 K 0.29896289585787 0.76619124280924 0.81637287464095 39.098 > 33 34 K 0.79896289585787 0.73380875719076 0.18362712535905 39.098 > 34 35 K 0.70103710414213 0.26619124280924 0.68362712535905 39.098 > 35 36 K 0.20103710414213 0.23380875719076 0.31637287464095 39.098 > 36 37 K 0.70103710414213 0.23380875719076 0.18362712535905 39.098 > 37 38 K 0.20103710414213 0.26619124280924 0.81637287464095 39.098 > 38 39 K 0.29896289585787 0.73380875719076 0.31637287464095 39.098 > 39 40 K 0.79896289585787 0.76619124280924 0.68362712535905 39.098 > 40 *41 K 0.25681157074110 0.51657243868820 0.93889598119814 39.098 > 41 42 K 0.75681157074110 0.98342756131180 0.06110401880186 39.098 > 42 43 K 0.74318842925890 0.01657243868820 0.56110401880186 39.098 > 43 44 K 0.24318842925890 0.48342756131180 0.43889598119814 39.098 > 44 45 K 0.74318842925890 0.48342756131180 0.06110401880186 39.098 > 45 46 K 0.24318842925890 0.01657243868820 0.93889598119814 39.098 > 46 47 K 0.25681157074110 0.98342756131180 0.43889598119814 39.098 > 47 48 K 0.75681157074110 0.51657243868820 0.56110401880186 39.098 > 48 *49 Ga 0.78279508881716 0.76252464848387 0.93549295844305 69.723 > 49 50 Ga 0.28279508881716 0.73747535151613 0.06450704155695 69.723 > 50 51 Ga 0.21720491118283 0.26252464848387 0.56450704155695 69.723 > 51 52 Ga 0.71720491118284 0.23747535151613 0.43549295844305 69.723 > 52 53 Ga 0.21720491118283 0.23747535151613 0.06450704155695 69.723 > 53 54 Ga 0.71720491118284 0.26252464848387 0.93549295844305 69.723 > 54 55 Ga 0.78279508881716 0.73747535151613 0.43549295844305 69.723 > 55 56 Ga 0.28279508881716 0.76252464848387 0.56450704155695 69.723 > 56 *57 Ga 0.76460877584324 0.50882692415535 0.81104528531766 69.723 > 57 58 Ga 0.26460877584324 0.99117307584465 0.18895471468234 69.723 > 58 59 Ga 0.23539122415676 0.00882692415535 0.68895471468234 69.723 > 59 60 Ga 0.73539122415676 0.49117307584465 0.31104528531766 69.723 > 60 61 Ga 0.23539122415676 0.49117307584465 0.18895471468234 69.723 > 61 62 Ga 0.73539122415676 0.00882692415535 0.81104528531766 69.723 > 62 63 Ga 0.76460877584324 0.99117307584465 0.31104528531766 69.723 > 63 64 Ga 0.26460877584324 0.50882692415535 0.68895471468234 69.723 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.072951079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.104387780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.851250980000000 Atomic positions (fractional): *1 O 0.22172760518302 0.47933350538859 0.78572302015077 15.999 > 1 2 O 0.72172760518302 0.47933350538859 0.78572302015077 15.999 > 1 3 O 0.47172760518302 0.02066649461141 0.21427697984923 15.999 > 2 4 O 0.97172760518302 0.02066649461141 0.21427697984923 15.999 > 2 5 O 0.27827239481698 0.97933350538859 0.71427697984923 15.999 > 3 6 O 0.77827239481698 0.97933350538859 0.71427697984923 15.999 > 3 7 O 0.02827239481698 0.52066649461141 0.28572302015077 15.999 > 4 8 O 0.52827239481698 0.52066649461141 0.28572302015077 15.999 > 4 9 O 0.27827239481698 0.52066649461141 0.21427697984923 15.999 > 5 10 O 0.77827239481698 0.52066649461141 0.21427697984923 15.999 > 5 11 O 0.02827239481698 0.97933350538859 0.78572302015077 15.999 > 6 12 O 0.52827239481698 0.97933350538859 0.78572302015077 15.999 > 6 13 O 0.22172760518302 0.02066649461141 0.28572302015077 15.999 > 7 14 O 0.72172760518302 0.02066649461141 0.28572302015077 15.999 > 7 15 O 0.47172760518302 0.47933350538859 0.71427697984923 15.999 > 8 16 O 0.97172760518302 0.47933350538859 0.71427697984923 15.999 > 8 *17 O 0.41802668831262 0.66567847896228 0.84269555615884 15.999 > 9 18 O 0.91802668831262 0.66567847896228 0.84269555615884 15.999 > 9 19 O 0.16802668831262 0.83432152103772 0.15730444384116 15.999 > 10 20 O 0.66802668831262 0.83432152103772 0.15730444384116 15.999 > 10 21 O 0.08197331168738 0.16567847896228 0.65730444384116 15.999 > 11 22 O 0.58197331168738 0.16567847896228 0.65730444384116 15.999 > 11 23 O 0.33197331168738 0.33432152103772 0.34269555615884 15.999 > 12 24 O 0.83197331168738 0.33432152103772 0.34269555615884 15.999 > 12 25 O 0.08197331168738 0.33432152103772 0.15730444384116 15.999 > 13 26 O 0.58197331168738 0.33432152103772 0.15730444384116 15.999 > 13 27 O 0.33197331168738 0.16567847896228 0.84269555615884 15.999 > 14 28 O 0.83197331168738 0.16567847896228 0.84269555615884 15.999 > 14 29 O 0.41802668831262 0.83432152103772 0.34269555615884 15.999 > 15 30 O 0.91802668831262 0.83432152103772 0.34269555615884 15.999 > 15 *31 O 0.28597728218796 0.80360743143139 0.51301138181731 15.999 > 16 32 O 0.78597728218796 0.80360743143139 0.51301138181731 15.999 > 16 *33 O 0.32475234495870 0.90679125002943 0.89858414944608 15.999 > 17 34 O 0.82475234495870 0.90679125002943 0.89858414944608 15.999 > 17 35 O 0.07475234495870 0.59320874997057 0.10141585055392 15.999 > 18 36 O 0.57475234495870 0.59320874997057 0.10141585055392 15.999 > 18 37 O 0.17524765504130 0.40679125002943 0.60141585055392 15.999 > 19 38 O 0.67524765504130 0.40679125002943 0.60141585055392 15.999 > 19 39 O 0.42524765504130 0.09320874997057 0.39858414944608 15.999 > 20 40 O 0.92524765504130 0.09320874997057 0.39858414944608 15.999 > 20 41 O 0.17524765504130 0.09320874997057 0.10141585055392 15.999 > 21 42 O 0.67524765504130 0.09320874997057 0.10141585055392 15.999 > 21 43 O 0.42524765504130 0.40679125002943 0.89858414944608 15.999 > 22 44 O 0.92524765504130 0.40679125002943 0.89858414944608 15.999 > 22 45 O 0.32475234495870 0.59320874997057 0.39858414944608 15.999 > 23 46 O 0.82475234495870 0.59320874997057 0.39858414944608 15.999 > 23 47 O 0.07475234495870 0.90679125002943 0.60141585055392 15.999 > 24 48 O 0.57475234495870 0.90679125002943 0.60141585055392 15.999 > 24 49 O 0.03597728218796 0.80360743143139 0.98698861818269 15.999 > 25 50 O 0.53597728218796 0.80360743143139 0.98698861818269 15.999 > 25 51 O 0.28597728218796 0.69639256856861 0.01301138181731 15.999 > 26 52 O 0.78597728218796 0.69639256856861 0.01301138181731 15.999 > 26 53 O 0.46402271781204 0.30360743143139 0.51301138181731 15.999 > 27 54 O 0.96402271781204 0.30360743143139 0.51301138181731 15.999 > 27 55 O 0.21402271781204 0.19639256856861 0.48698861818269 15.999 > 28 56 O 0.71402271781204 0.19639256856861 0.48698861818269 15.999 > 28 57 O 0.46402271781204 0.19639256856861 0.01301138181731 15.999 > 29 58 O 0.96402271781204 0.19639256856861 0.01301138181731 15.999 > 29 59 O 0.21402271781204 0.30360743143139 0.98698861818269 15.999 > 30 60 O 0.71402271781204 0.30360743143139 0.98698861818269 15.999 > 30 61 O 0.03597728218796 0.69639256856861 0.48698861818269 15.999 > 31 62 O 0.53597728218796 0.69639256856861 0.48698861818269 15.999 > 31 63 O 0.16802668831262 0.66567847896228 0.65730444384116 15.999 > 32 64 O 0.66802668831262 0.66567847896228 0.65730444384116 15.999 > 32 *65 K 0.14948144792894 0.76619124280924 0.81637287464095 39.098 > 33 66 K 0.64948144792894 0.76619124280924 0.81637287464095 39.098 > 33 67 K 0.39948144792893 0.73380875719076 0.18362712535905 39.098 > 34 68 K 0.89948144792894 0.73380875719076 0.18362712535905 39.098 > 34 69 K 0.35051855207107 0.26619124280924 0.68362712535905 39.098 > 35 70 K 0.85051855207106 0.26619124280924 0.68362712535905 39.098 > 35 71 K 0.10051855207106 0.23380875719076 0.31637287464095 39.098 > 36 72 K 0.60051855207106 0.23380875719076 0.31637287464095 39.098 > 36 73 K 0.35051855207107 0.23380875719076 0.18362712535905 39.098 > 37 74 K 0.85051855207106 0.23380875719076 0.18362712535905 39.098 > 37 75 K 0.10051855207106 0.26619124280924 0.81637287464095 39.098 > 38 76 K 0.60051855207106 0.26619124280924 0.81637287464095 39.098 > 38 77 K 0.14948144792894 0.73380875719076 0.31637287464095 39.098 > 39 78 K 0.64948144792894 0.73380875719076 0.31637287464095 39.098 > 39 79 K 0.39948144792893 0.76619124280924 0.68362712535905 39.098 > 40 80 K 0.89948144792894 0.76619124280924 0.68362712535905 39.098 > 40 *81 K 0.12840578537055 0.51657243868820 0.93889598119814 39.098 > 41 82 K 0.62840578537055 0.51657243868820 0.93889598119814 39.098 > 41 83 K 0.37840578537055 0.98342756131180 0.06110401880186 39.098 > 42 84 K 0.87840578537055 0.98342756131180 0.06110401880186 39.098 > 42 85 K 0.37159421462945 0.01657243868820 0.56110401880186 39.098 > 43 86 K 0.87159421462945 0.01657243868820 0.56110401880186 39.098 > 43 87 K 0.12159421462945 0.48342756131180 0.43889598119814 39.098 > 44 88 K 0.62159421462945 0.48342756131180 0.43889598119814 39.098 > 44 89 K 0.37159421462945 0.48342756131180 0.06110401880186 39.098 > 45 90 K 0.87159421462945 0.48342756131180 0.06110401880186 39.098 > 45 91 K 0.12159421462945 0.01657243868820 0.93889598119814 39.098 > 46 92 K 0.62159421462945 0.01657243868820 0.93889598119814 39.098 > 46 93 K 0.12840578537055 0.98342756131180 0.43889598119814 39.098 > 47 94 K 0.62840578537055 0.98342756131180 0.43889598119814 39.098 > 47 95 K 0.37840578537055 0.51657243868820 0.56110401880186 39.098 > 48 96 K 0.87840578537055 0.51657243868820 0.56110401880186 39.098 > 48 *97 Ga 0.39139754440858 0.76252464848387 0.93549295844305 69.723 > 49 98 Ga 0.89139754440858 0.76252464848387 0.93549295844305 69.723 > 49 99 Ga 0.14139754440858 0.73747535151613 0.06450704155695 69.723 > 50 100 Ga 0.64139754440858 0.73747535151613 0.06450704155695 69.723 > 50 101 Ga 0.10860245559142 0.26252464848387 0.56450704155695 69.723 > 51 102 Ga 0.60860245559142 0.26252464848387 0.56450704155695 69.723 > 51 103 Ga 0.35860245559142 0.23747535151613 0.43549295844305 69.723 > 52 104 Ga 0.85860245559142 0.23747535151613 0.43549295844305 69.723 > 52 105 Ga 0.10860245559142 0.23747535151613 0.06450704155695 69.723 > 53 106 Ga 0.60860245559142 0.23747535151613 0.06450704155695 69.723 > 53 107 Ga 0.35860245559142 0.26252464848387 0.93549295844305 69.723 > 54 108 Ga 0.85860245559142 0.26252464848387 0.93549295844305 69.723 > 54 109 Ga 0.39139754440858 0.73747535151613 0.43549295844305 69.723 > 55 110 Ga 0.89139754440858 0.73747535151613 0.43549295844305 69.723 > 55 111 Ga 0.14139754440858 0.76252464848387 0.56450704155695 69.723 > 56 112 Ga 0.64139754440858 0.76252464848387 0.56450704155695 69.723 > 56 *113 Ga 0.38230438792162 0.50882692415535 0.81104528531766 69.723 > 57 114 Ga 0.88230438792162 0.50882692415535 0.81104528531766 69.723 > 57 115 Ga 0.13230438792162 0.99117307584465 0.18895471468234 69.723 > 58 116 Ga 0.63230438792162 0.99117307584465 0.18895471468234 69.723 > 58 117 Ga 0.11769561207838 0.00882692415535 0.68895471468234 69.723 > 59 118 Ga 0.61769561207838 0.00882692415535 0.68895471468234 69.723 > 59 119 Ga 0.36769561207838 0.49117307584465 0.31104528531766 69.723 > 60 120 Ga 0.86769561207838 0.49117307584465 0.31104528531766 69.723 > 60 121 Ga 0.11769561207838 0.49117307584465 0.18895471468234 69.723 > 61 122 Ga 0.61769561207838 0.49117307584465 0.18895471468234 69.723 > 61 123 Ga 0.36769561207838 0.00882692415535 0.81104528531766 69.723 > 62 124 Ga 0.86769561207838 0.00882692415535 0.81104528531766 69.723 > 62 125 Ga 0.38230438792162 0.99117307584465 0.31104528531766 69.723 > 63 126 Ga 0.88230438792162 0.99117307584465 0.31104528531766 69.723 > 63 127 Ga 0.13230438792162 0.50882692415535 0.68895471468234 69.723 > 64 128 Ga 0.63230438792162 0.50882692415535 0.68895471468234 69.723 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1679782 0.0000000 0.0000000 0.0000000 3.1696772 0.0000000 0.0000000 0.0000000 3.1849617 -------------------------- Born effective charges -------------------------- 1 O -2.3627926 -0.0572663 -0.5594154 -0.0103788 -1.4340129 0.0728419 -0.5470911 0.0422224 -1.9660789 2 O -2.3627926 0.0572663 0.5594154 0.0103788 -1.4340129 0.0728419 0.5470911 0.0422224 -1.9660789 3 O -2.3627926 0.0572663 -0.5594154 0.0103788 -1.4340129 -0.0728419 -0.5470911 -0.0422224 -1.9660789 4 O -2.3627926 -0.0572663 0.5594154 -0.0103788 -1.4340129 -0.0728419 0.5470911 -0.0422224 -1.9660789 5 O -2.3627926 -0.0572663 -0.5594154 -0.0103788 -1.4340129 0.0728419 -0.5470911 0.0422224 -1.9660789 6 O -2.3627926 0.0572663 0.5594154 0.0103788 -1.4340129 0.0728419 0.5470911 0.0422224 -1.9660789 7 O -2.3627926 0.0572663 -0.5594154 0.0103788 -1.4340129 -0.0728419 -0.5470911 -0.0422224 -1.9660789 8 O -2.3627926 -0.0572663 0.5594154 -0.0103788 -1.4340129 -0.0728419 0.5470911 -0.0422224 -1.9660789 9 O -1.4211874 -0.0673506 0.0710442 -0.0565178 -2.4036040 -0.6278315 -0.0284019 -0.6167769 -1.9361687 10 O -1.4211874 0.0673506 -0.0710442 0.0565178 -2.4036040 -0.6278315 0.0284019 -0.6167769 -1.9361687 11 O -1.4211874 0.0673506 0.0710442 0.0565178 -2.4036040 0.6278315 -0.0284019 0.6167769 -1.9361687 12 O -1.4211874 -0.0673506 -0.0710442 -0.0565178 -2.4036040 0.6278315 0.0284019 0.6167769 -1.9361687 13 O -1.4211874 -0.0673506 0.0710442 -0.0565178 -2.4036040 -0.6278315 -0.0284019 -0.6167769 -1.9361687 14 O -1.4211874 0.0673506 -0.0710442 0.0565178 -2.4036040 -0.6278315 0.0284019 -0.6167769 -1.9361687 15 O -1.4211874 0.0673506 0.0710442 0.0565178 -2.4036040 0.6278315 -0.0284019 0.6167769 -1.9361687 16 O -2.3421627 0.0451010 0.6673525 0.0478514 -1.5315095 -0.0776789 0.6497011 -0.1367477 -1.9158925 17 O -1.5590444 0.0879733 -0.0165770 0.1780652 -2.3095097 0.5962922 -0.0032223 0.5816757 -1.9268252 18 O -1.5590444 -0.0879733 0.0165770 -0.1780652 -2.3095097 0.5962922 0.0032223 0.5816757 -1.9268252 19 O -1.5590444 -0.0879733 -0.0165770 -0.1780652 -2.3095097 -0.5962922 -0.0032223 -0.5816757 -1.9268252 20 O -1.5590444 0.0879733 0.0165770 0.1780652 -2.3095097 -0.5962922 0.0032223 -0.5816757 -1.9268252 21 O -1.5590444 0.0879733 -0.0165770 0.1780652 -2.3095097 0.5962922 -0.0032223 0.5816757 -1.9268252 22 O -1.5590444 -0.0879733 0.0165770 -0.1780652 -2.3095097 0.5962922 0.0032223 0.5816757 -1.9268252 23 O -1.5590444 -0.0879733 -0.0165770 -0.1780652 -2.3095097 -0.5962922 -0.0032223 -0.5816757 -1.9268252 24 O -1.5590444 0.0879733 0.0165770 0.1780652 -2.3095097 -0.5962922 0.0032223 -0.5816757 -1.9268252 25 O -2.3421627 0.0451010 -0.6673525 0.0478514 -1.5315095 0.0776789 -0.6497011 0.1367477 -1.9158925 26 O -2.3421627 -0.0451010 0.6673525 -0.0478514 -1.5315095 0.0776789 0.6497011 0.1367477 -1.9158925 27 O -2.3421627 -0.0451010 -0.6673525 -0.0478514 -1.5315095 -0.0776789 -0.6497011 -0.1367477 -1.9158925 28 O -2.3421627 0.0451010 0.6673525 0.0478514 -1.5315095 -0.0776789 0.6497011 -0.1367477 -1.9158925 29 O -2.3421627 0.0451010 -0.6673525 0.0478514 -1.5315095 0.0776789 -0.6497011 0.1367477 -1.9158925 30 O -2.3421627 -0.0451010 0.6673525 -0.0478514 -1.5315095 0.0776789 0.6497011 0.1367477 -1.9158925 31 O -2.3421627 -0.0451010 -0.6673525 -0.0478514 -1.5315095 -0.0776789 -0.6497011 -0.1367477 -1.9158925 32 O -1.4211874 -0.0673506 -0.0710442 -0.0565178 -2.4036040 0.6278315 0.0284019 0.6167769 -1.9361687 33 K 1.1950890 0.0000079 0.0095981 0.0233856 1.1885415 0.0266950 -0.0101958 0.0437649 1.1824585 34 K 1.1950890 -0.0000079 -0.0095981 -0.0233856 1.1885415 0.0266950 0.0101958 0.0437649 1.1824585 35 K 1.1950890 -0.0000079 0.0095981 -0.0233856 1.1885415 -0.0266950 -0.0101958 -0.0437649 1.1824585 36 K 1.1950890 0.0000079 -0.0095981 0.0233856 1.1885415 -0.0266950 0.0101958 -0.0437649 1.1824585 37 K 1.1950890 0.0000079 0.0095981 0.0233856 1.1885415 0.0266950 -0.0101958 0.0437649 1.1824585 38 K 1.1950890 -0.0000079 -0.0095981 -0.0233856 1.1885415 0.0266950 0.0101958 0.0437649 1.1824585 39 K 1.1950890 -0.0000079 0.0095981 -0.0233856 1.1885415 -0.0266950 -0.0101958 -0.0437649 1.1824585 40 K 1.1950890 0.0000079 -0.0095981 0.0233856 1.1885415 -0.0266950 0.0101958 -0.0437649 1.1824585 41 K 1.1775366 -0.0222712 0.0363477 0.0047373 1.1862775 0.0626680 -0.0049713 0.0694133 1.1979217 42 K 1.1775366 0.0222712 -0.0363477 -0.0047373 1.1862775 0.0626680 0.0049713 0.0694133 1.1979217 43 K 1.1775366 0.0222712 0.0363477 -0.0047373 1.1862775 -0.0626680 -0.0049713 -0.0694133 1.1979217 44 K 1.1775366 -0.0222712 -0.0363477 0.0047373 1.1862775 -0.0626680 0.0049713 -0.0694133 1.1979217 45 K 1.1775366 -0.0222712 0.0363477 0.0047373 1.1862775 0.0626680 -0.0049713 0.0694133 1.1979217 46 K 1.1775366 0.0222712 -0.0363477 -0.0047373 1.1862775 0.0626680 0.0049713 0.0694133 1.1979217 47 K 1.1775366 0.0222712 0.0363477 -0.0047373 1.1862775 -0.0626680 -0.0049713 -0.0694133 1.1979217 48 K 1.1775366 -0.0222712 -0.0363477 0.0047373 1.1862775 -0.0626680 0.0049713 -0.0694133 1.1979217 49 Ga 2.6728881 0.3127727 -0.0848609 -0.2592697 2.6206812 0.1948952 0.1698589 -0.1490185 2.7172127 50 Ga 2.6728881 -0.3127727 0.0848609 0.2592697 2.6206812 0.1948952 -0.1698589 -0.1490185 2.7172127 51 Ga 2.6728881 -0.3127727 -0.0848609 0.2592697 2.6206812 -0.1948952 0.1698589 0.1490185 2.7172127 52 Ga 2.6728881 0.3127727 0.0848609 -0.2592697 2.6206812 -0.1948952 -0.1698589 0.1490185 2.7172127 53 Ga 2.6728881 0.3127727 -0.0848609 -0.2592697 2.6206812 0.1948952 0.1698589 -0.1490185 2.7172127 54 Ga 2.6728881 -0.3127727 0.0848609 0.2592697 2.6206812 0.1948952 -0.1698589 -0.1490185 2.7172127 55 Ga 2.6728881 -0.3127727 -0.0848609 0.2592697 2.6206812 -0.1948952 0.1698589 0.1490185 2.7172127 56 Ga 2.6728881 0.3127727 0.0848609 -0.2592697 2.6206812 -0.1948952 -0.1698589 0.1490185 2.7172127 57 Ga 2.6396733 0.0504466 -0.3005660 0.0349314 2.6831359 -0.2117340 0.3021270 0.2270888 2.6473724 58 Ga 2.6396733 -0.0504466 0.3005660 -0.0349314 2.6831359 -0.2117340 -0.3021270 0.2270888 2.6473724 59 Ga 2.6396733 -0.0504466 -0.3005660 -0.0349314 2.6831359 0.2117340 0.3021270 -0.2270888 2.6473724 60 Ga 2.6396733 0.0504466 0.3005660 0.0349314 2.6831359 0.2117340 -0.3021270 -0.2270888 2.6473724 61 Ga 2.6396733 0.0504466 -0.3005660 0.0349314 2.6831359 -0.2117340 0.3021270 0.2270888 2.6473724 62 Ga 2.6396733 -0.0504466 0.3005660 -0.0349314 2.6831359 -0.2117340 -0.3021270 0.2270888 2.6473724 63 Ga 2.6396733 -0.0504466 -0.3005660 -0.0349314 2.6831359 0.2117340 0.3021270 -0.2270888 2.6473724 64 Ga 2.6396733 0.0504466 0.3005660 0.0349314 2.6831359 0.2117340 -0.3021270 -0.2270888 2.6473724 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 240 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 12), data: (524, 26) @ (26, 12) |-- (274, 260), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 10), data: (524, 26) @ (26, 10) |-- (274, 258), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.596 Solver_block: 200 / 960 - Time: 1.367 Solver_block: 300 / 960 - Time: 1.413 Solver_block: 400 / 960 - Time: 1.337 Solver_block: 500 / 960 - Time: 1.336 Solver_block: 600 / 960 - Time: 1.509 Solver_block: 700 / 960 - Time: 1.428 Solver_block: 800 / 960 - Time: 1.504 Solver_block: 900 / 960 - Time: 1.794 Solver_block: 960 / 960 - Time: 0.814 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.823 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 240 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 12), data: (524, 26) @ (26, 12) |-- (274, 260), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 10), data: (524, 26) @ (26, 10) |-- (274, 258), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 2026-01-07 20:00:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:00:54]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.536475540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.104387780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.851250980000000 Atomic positions (fractional): 1 O 0.44345521036603 0.47933350538859 0.78572302015077 15.999 2 O 0.94345521036603 0.02066649461141 0.21427697984923 15.999 3 O 0.55654478963397 0.97933350538859 0.71427697984923 15.999 4 O 0.05654478963397 0.52066649461141 0.28572302015077 15.999 5 O 0.55654478963397 0.52066649461141 0.21427697984923 15.999 6 O 0.05654478963397 0.97933350538859 0.78572302015077 15.999 7 O 0.44345521036603 0.02066649461141 0.28572302015077 15.999 8 O 0.94345521036603 0.47933350538859 0.71427697984923 15.999 9 O 0.83605337662523 0.66567847896228 0.84269555615884 15.999 10 O 0.33605337662523 0.83432152103772 0.15730444384116 15.999 11 O 0.16394662337477 0.16567847896228 0.65730444384116 15.999 12 O 0.66394662337477 0.33432152103772 0.34269555615884 15.999 13 O 0.16394662337477 0.33432152103772 0.15730444384116 15.999 14 O 0.66394662337477 0.16567847896228 0.84269555615884 15.999 15 O 0.83605337662523 0.83432152103772 0.34269555615884 15.999 16 O 0.57195456437592 0.80360743143139 0.51301138181731 15.999 17 O 0.64950468991740 0.90679125002943 0.89858414944608 15.999 18 O 0.14950468991740 0.59320874997057 0.10141585055392 15.999 19 O 0.35049531008260 0.40679125002943 0.60141585055392 15.999 20 O 0.85049531008260 0.09320874997057 0.39858414944608 15.999 21 O 0.35049531008260 0.09320874997057 0.10141585055392 15.999 22 O 0.85049531008260 0.40679125002943 0.89858414944608 15.999 23 O 0.64950468991740 0.59320874997057 0.39858414944608 15.999 24 O 0.14950468991740 0.90679125002943 0.60141585055392 15.999 25 O 0.07195456437592 0.80360743143139 0.98698861818269 15.999 26 O 0.57195456437592 0.69639256856861 0.01301138181731 15.999 27 O 0.92804543562408 0.30360743143139 0.51301138181731 15.999 28 O 0.42804543562407 0.19639256856861 0.48698861818269 15.999 29 O 0.92804543562408 0.19639256856861 0.01301138181731 15.999 30 O 0.42804543562407 0.30360743143139 0.98698861818269 15.999 31 O 0.07195456437592 0.69639256856861 0.48698861818269 15.999 32 O 0.33605337662523 0.66567847896228 0.65730444384116 15.999 33 K 0.29896289585787 0.76619124280924 0.81637287464095 39.098 34 K 0.79896289585787 0.73380875719076 0.18362712535905 39.098 35 K 0.70103710414213 0.26619124280924 0.68362712535905 39.098 36 K 0.20103710414213 0.23380875719076 0.31637287464095 39.098 37 K 0.70103710414213 0.23380875719076 0.18362712535905 39.098 38 K 0.20103710414213 0.26619124280924 0.81637287464095 39.098 39 K 0.29896289585787 0.73380875719076 0.31637287464095 39.098 40 K 0.79896289585787 0.76619124280924 0.68362712535905 39.098 41 K 0.25681157074110 0.51657243868820 0.93889598119814 39.098 42 K 0.75681157074110 0.98342756131180 0.06110401880186 39.098 43 K 0.74318842925890 0.01657243868820 0.56110401880186 39.098 44 K 0.24318842925890 0.48342756131180 0.43889598119814 39.098 45 K 0.74318842925890 0.48342756131180 0.06110401880186 39.098 46 K 0.24318842925890 0.01657243868820 0.93889598119814 39.098 47 K 0.25681157074110 0.98342756131180 0.43889598119814 39.098 48 K 0.75681157074110 0.51657243868820 0.56110401880186 39.098 49 Ga 0.78279508881716 0.76252464848387 0.93549295844305 69.723 50 Ga 0.28279508881716 0.73747535151613 0.06450704155695 69.723 51 Ga 0.21720491118283 0.26252464848387 0.56450704155695 69.723 52 Ga 0.71720491118284 0.23747535151613 0.43549295844305 69.723 53 Ga 0.21720491118283 0.23747535151613 0.06450704155695 69.723 54 Ga 0.71720491118284 0.26252464848387 0.93549295844305 69.723 55 Ga 0.78279508881716 0.73747535151613 0.43549295844305 69.723 56 Ga 0.28279508881716 0.76252464848387 0.56450704155695 69.723 57 Ga 0.76460877584324 0.50882692415535 0.81104528531766 69.723 58 Ga 0.26460877584324 0.99117307584465 0.18895471468234 69.723 59 Ga 0.23539122415676 0.00882692415535 0.68895471468234 69.723 60 Ga 0.73539122415676 0.49117307584465 0.31104528531766 69.723 61 Ga 0.23539122415676 0.49117307584465 0.18895471468234 69.723 62 Ga 0.73539122415676 0.00882692415535 0.81104528531766 69.723 63 Ga 0.76460877584324 0.99117307584465 0.31104528531766 69.723 64 Ga 0.26460877584324 0.50882692415535 0.68895471468234 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.072951079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.104387780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.851250980000000 Atomic positions (fractional): 1 O 0.22172760518302 0.47933350538859 0.78572302015077 15.999 > 1 2 O 0.72172760518302 0.47933350538859 0.78572302015077 15.999 > 1 3 O 0.47172760518302 0.02066649461141 0.21427697984923 15.999 > 3 4 O 0.97172760518302 0.02066649461141 0.21427697984923 15.999 > 3 5 O 0.27827239481698 0.97933350538859 0.71427697984923 15.999 > 5 6 O 0.77827239481698 0.97933350538859 0.71427697984923 15.999 > 5 7 O 0.02827239481698 0.52066649461141 0.28572302015077 15.999 > 7 8 O 0.52827239481698 0.52066649461141 0.28572302015077 15.999 > 7 9 O 0.27827239481698 0.52066649461141 0.21427697984923 15.999 > 9 10 O 0.77827239481698 0.52066649461141 0.21427697984923 15.999 > 9 11 O 0.02827239481698 0.97933350538859 0.78572302015077 15.999 > 11 12 O 0.52827239481698 0.97933350538859 0.78572302015077 15.999 > 11 13 O 0.22172760518302 0.02066649461141 0.28572302015077 15.999 > 13 14 O 0.72172760518302 0.02066649461141 0.28572302015077 15.999 > 13 15 O 0.47172760518302 0.47933350538859 0.71427697984923 15.999 > 15 16 O 0.97172760518302 0.47933350538859 0.71427697984923 15.999 > 15 17 O 0.41802668831262 0.66567847896228 0.84269555615884 15.999 > 17 18 O 0.91802668831262 0.66567847896228 0.84269555615884 15.999 > 17 19 O 0.16802668831262 0.83432152103772 0.15730444384116 15.999 > 19 20 O 0.66802668831262 0.83432152103772 0.15730444384116 15.999 > 19 21 O 0.08197331168738 0.16567847896228 0.65730444384116 15.999 > 21 22 O 0.58197331168738 0.16567847896228 0.65730444384116 15.999 > 21 23 O 0.33197331168738 0.33432152103772 0.34269555615884 15.999 > 23 24 O 0.83197331168738 0.33432152103772 0.34269555615884 15.999 > 23 25 O 0.08197331168738 0.33432152103772 0.15730444384116 15.999 > 25 26 O 0.58197331168738 0.33432152103772 0.15730444384116 15.999 > 25 27 O 0.33197331168738 0.16567847896228 0.84269555615884 15.999 > 27 28 O 0.83197331168738 0.16567847896228 0.84269555615884 15.999 > 27 29 O 0.41802668831262 0.83432152103772 0.34269555615884 15.999 > 29 30 O 0.91802668831262 0.83432152103772 0.34269555615884 15.999 > 29 31 O 0.28597728218796 0.80360743143139 0.51301138181731 15.999 > 31 32 O 0.78597728218796 0.80360743143139 0.51301138181731 15.999 > 31 33 O 0.32475234495870 0.90679125002943 0.89858414944608 15.999 > 33 34 O 0.82475234495870 0.90679125002943 0.89858414944608 15.999 > 33 35 O 0.07475234495870 0.59320874997057 0.10141585055392 15.999 > 35 36 O 0.57475234495870 0.59320874997057 0.10141585055392 15.999 > 35 37 O 0.17524765504130 0.40679125002943 0.60141585055392 15.999 > 37 38 O 0.67524765504130 0.40679125002943 0.60141585055392 15.999 > 37 39 O 0.42524765504130 0.09320874997057 0.39858414944608 15.999 > 39 40 O 0.92524765504130 0.09320874997057 0.39858414944608 15.999 > 39 41 O 0.17524765504130 0.09320874997057 0.10141585055392 15.999 > 41 42 O 0.67524765504130 0.09320874997057 0.10141585055392 15.999 > 41 43 O 0.42524765504130 0.40679125002943 0.89858414944608 15.999 > 43 44 O 0.92524765504130 0.40679125002943 0.89858414944608 15.999 > 43 45 O 0.32475234495870 0.59320874997057 0.39858414944608 15.999 > 45 46 O 0.82475234495870 0.59320874997057 0.39858414944608 15.999 > 45 47 O 0.07475234495870 0.90679125002943 0.60141585055392 15.999 > 47 48 O 0.57475234495870 0.90679125002943 0.60141585055392 15.999 > 47 49 O 0.03597728218796 0.80360743143139 0.98698861818269 15.999 > 49 50 O 0.53597728218796 0.80360743143139 0.98698861818269 15.999 > 49 51 O 0.28597728218796 0.69639256856861 0.01301138181731 15.999 > 51 52 O 0.78597728218796 0.69639256856861 0.01301138181731 15.999 > 51 53 O 0.46402271781204 0.30360743143139 0.51301138181731 15.999 > 53 54 O 0.96402271781204 0.30360743143139 0.51301138181731 15.999 > 53 55 O 0.21402271781204 0.19639256856861 0.48698861818269 15.999 > 55 56 O 0.71402271781204 0.19639256856861 0.48698861818269 15.999 > 55 57 O 0.46402271781204 0.19639256856861 0.01301138181731 15.999 > 57 58 O 0.96402271781204 0.19639256856861 0.01301138181731 15.999 > 57 59 O 0.21402271781204 0.30360743143139 0.98698861818269 15.999 > 59 60 O 0.71402271781204 0.30360743143139 0.98698861818269 15.999 > 59 61 O 0.03597728218796 0.69639256856861 0.48698861818269 15.999 > 61 62 O 0.53597728218796 0.69639256856861 0.48698861818269 15.999 > 61 63 O 0.16802668831262 0.66567847896228 0.65730444384116 15.999 > 63 64 O 0.66802668831262 0.66567847896228 0.65730444384116 15.999 > 63 65 K 0.14948144792894 0.76619124280924 0.81637287464095 39.098 > 65 66 K 0.64948144792894 0.76619124280924 0.81637287464095 39.098 > 65 67 K 0.39948144792893 0.73380875719076 0.18362712535905 39.098 > 67 68 K 0.89948144792894 0.73380875719076 0.18362712535905 39.098 > 67 69 K 0.35051855207107 0.26619124280924 0.68362712535905 39.098 > 69 70 K 0.85051855207106 0.26619124280924 0.68362712535905 39.098 > 69 71 K 0.10051855207106 0.23380875719076 0.31637287464095 39.098 > 71 72 K 0.60051855207106 0.23380875719076 0.31637287464095 39.098 > 71 73 K 0.35051855207107 0.23380875719076 0.18362712535905 39.098 > 73 74 K 0.85051855207106 0.23380875719076 0.18362712535905 39.098 > 73 75 K 0.10051855207106 0.26619124280924 0.81637287464095 39.098 > 75 76 K 0.60051855207106 0.26619124280924 0.81637287464095 39.098 > 75 77 K 0.14948144792894 0.73380875719076 0.31637287464095 39.098 > 77 78 K 0.64948144792894 0.73380875719076 0.31637287464095 39.098 > 77 79 K 0.39948144792893 0.76619124280924 0.68362712535905 39.098 > 79 80 K 0.89948144792894 0.76619124280924 0.68362712535905 39.098 > 79 81 K 0.12840578537055 0.51657243868820 0.93889598119814 39.098 > 81 82 K 0.62840578537055 0.51657243868820 0.93889598119814 39.098 > 81 83 K 0.37840578537055 0.98342756131180 0.06110401880186 39.098 > 83 84 K 0.87840578537055 0.98342756131180 0.06110401880186 39.098 > 83 85 K 0.37159421462945 0.01657243868820 0.56110401880186 39.098 > 85 86 K 0.87159421462945 0.01657243868820 0.56110401880186 39.098 > 85 87 K 0.12159421462945 0.48342756131180 0.43889598119814 39.098 > 87 88 K 0.62159421462945 0.48342756131180 0.43889598119814 39.098 > 87 89 K 0.37159421462945 0.48342756131180 0.06110401880186 39.098 > 89 90 K 0.87159421462945 0.48342756131180 0.06110401880186 39.098 > 89 91 K 0.12159421462945 0.01657243868820 0.93889598119814 39.098 > 91 92 K 0.62159421462945 0.01657243868820 0.93889598119814 39.098 > 91 93 K 0.12840578537055 0.98342756131180 0.43889598119814 39.098 > 93 94 K 0.62840578537055 0.98342756131180 0.43889598119814 39.098 > 93 95 K 0.37840578537055 0.51657243868820 0.56110401880186 39.098 > 95 96 K 0.87840578537055 0.51657243868820 0.56110401880186 39.098 > 95 97 Ga 0.39139754440858 0.76252464848387 0.93549295844305 69.723 > 97 98 Ga 0.89139754440858 0.76252464848387 0.93549295844305 69.723 > 97 99 Ga 0.14139754440858 0.73747535151613 0.06450704155695 69.723 > 99 100 Ga 0.64139754440858 0.73747535151613 0.06450704155695 69.723 > 99 101 Ga 0.10860245559142 0.26252464848387 0.56450704155695 69.723 > 101 102 Ga 0.60860245559142 0.26252464848387 0.56450704155695 69.723 > 101 103 Ga 0.35860245559142 0.23747535151613 0.43549295844305 69.723 > 103 104 Ga 0.85860245559142 0.23747535151613 0.43549295844305 69.723 > 103 105 Ga 0.10860245559142 0.23747535151613 0.06450704155695 69.723 > 105 106 Ga 0.60860245559142 0.23747535151613 0.06450704155695 69.723 > 105 107 Ga 0.35860245559142 0.26252464848387 0.93549295844305 69.723 > 107 108 Ga 0.85860245559142 0.26252464848387 0.93549295844305 69.723 > 107 109 Ga 0.39139754440858 0.73747535151613 0.43549295844305 69.723 > 109 110 Ga 0.89139754440858 0.73747535151613 0.43549295844305 69.723 > 109 111 Ga 0.14139754440858 0.76252464848387 0.56450704155695 69.723 > 111 112 Ga 0.64139754440858 0.76252464848387 0.56450704155695 69.723 > 111 113 Ga 0.38230438792162 0.50882692415535 0.81104528531766 69.723 > 113 114 Ga 0.88230438792162 0.50882692415535 0.81104528531766 69.723 > 113 115 Ga 0.13230438792162 0.99117307584465 0.18895471468234 69.723 > 115 116 Ga 0.63230438792162 0.99117307584465 0.18895471468234 69.723 > 115 117 Ga 0.11769561207838 0.00882692415535 0.68895471468234 69.723 > 117 118 Ga 0.61769561207838 0.00882692415535 0.68895471468234 69.723 > 117 119 Ga 0.36769561207838 0.49117307584465 0.31104528531766 69.723 > 119 120 Ga 0.86769561207838 0.49117307584465 0.31104528531766 69.723 > 119 121 Ga 0.11769561207838 0.49117307584465 0.18895471468234 69.723 > 121 122 Ga 0.61769561207838 0.49117307584465 0.18895471468234 69.723 > 121 123 Ga 0.36769561207838 0.00882692415535 0.81104528531766 69.723 > 123 124 Ga 0.86769561207838 0.00882692415535 0.81104528531766 69.723 > 123 125 Ga 0.38230438792162 0.99117307584465 0.31104528531766 69.723 > 125 126 Ga 0.88230438792162 0.99117307584465 0.31104528531766 69.723 > 125 127 Ga 0.13230438792162 0.50882692415535 0.68895471468234 69.723 > 127 128 Ga 0.63230438792162 0.50882692415535 0.68895471468234 69.723 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1679782 0.0000000 0.0000000 0.0000000 3.1696772 0.0000000 0.0000000 0.0000000 3.1849617 -------------------------- Born effective charges -------------------------- 1 O -2.3627926 -0.0572663 -0.5594154 -0.0103788 -1.4340129 0.0728419 -0.5470911 0.0422224 -1.9660789 2 O -2.3627926 0.0572663 0.5594154 0.0103788 -1.4340129 0.0728419 0.5470911 0.0422224 -1.9660789 3 O -2.3627926 0.0572663 -0.5594154 0.0103788 -1.4340129 -0.0728419 -0.5470911 -0.0422224 -1.9660789 4 O -2.3627926 -0.0572663 0.5594154 -0.0103788 -1.4340129 -0.0728419 0.5470911 -0.0422224 -1.9660789 5 O -2.3627926 -0.0572663 -0.5594154 -0.0103788 -1.4340129 0.0728419 -0.5470911 0.0422224 -1.9660789 6 O -2.3627926 0.0572663 0.5594154 0.0103788 -1.4340129 0.0728419 0.5470911 0.0422224 -1.9660789 7 O -2.3627926 0.0572663 -0.5594154 0.0103788 -1.4340129 -0.0728419 -0.5470911 -0.0422224 -1.9660789 8 O -2.3627926 -0.0572663 0.5594154 -0.0103788 -1.4340129 -0.0728419 0.5470911 -0.0422224 -1.9660789 9 O -1.4211874 -0.0673506 0.0710442 -0.0565178 -2.4036040 -0.6278315 -0.0284019 -0.6167769 -1.9361687 10 O -1.4211874 0.0673506 -0.0710442 0.0565178 -2.4036040 -0.6278315 0.0284019 -0.6167769 -1.9361687 11 O -1.4211874 0.0673506 0.0710442 0.0565178 -2.4036040 0.6278315 -0.0284019 0.6167769 -1.9361687 12 O -1.4211874 -0.0673506 -0.0710442 -0.0565178 -2.4036040 0.6278315 0.0284019 0.6167769 -1.9361687 13 O -1.4211874 -0.0673506 0.0710442 -0.0565178 -2.4036040 -0.6278315 -0.0284019 -0.6167769 -1.9361687 14 O -1.4211874 0.0673506 -0.0710442 0.0565178 -2.4036040 -0.6278315 0.0284019 -0.6167769 -1.9361687 15 O -1.4211874 0.0673506 0.0710442 0.0565178 -2.4036040 0.6278315 -0.0284019 0.6167769 -1.9361687 16 O -2.3421627 0.0451010 0.6673525 0.0478514 -1.5315095 -0.0776789 0.6497011 -0.1367477 -1.9158925 17 O -1.5590444 0.0879733 -0.0165770 0.1780652 -2.3095097 0.5962922 -0.0032223 0.5816757 -1.9268252 18 O -1.5590444 -0.0879733 0.0165770 -0.1780652 -2.3095097 0.5962922 0.0032223 0.5816757 -1.9268252 19 O -1.5590444 -0.0879733 -0.0165770 -0.1780652 -2.3095097 -0.5962922 -0.0032223 -0.5816757 -1.9268252 20 O -1.5590444 0.0879733 0.0165770 0.1780652 -2.3095097 -0.5962922 0.0032223 -0.5816757 -1.9268252 21 O -1.5590444 0.0879733 -0.0165770 0.1780652 -2.3095097 0.5962922 -0.0032223 0.5816757 -1.9268252 22 O -1.5590444 -0.0879733 0.0165770 -0.1780652 -2.3095097 0.5962922 0.0032223 0.5816757 -1.9268252 23 O -1.5590444 -0.0879733 -0.0165770 -0.1780652 -2.3095097 -0.5962922 -0.0032223 -0.5816757 -1.9268252 24 O -1.5590444 0.0879733 0.0165770 0.1780652 -2.3095097 -0.5962922 0.0032223 -0.5816757 -1.9268252 25 O -2.3421627 0.0451010 -0.6673525 0.0478514 -1.5315095 0.0776789 -0.6497011 0.1367477 -1.9158925 26 O -2.3421627 -0.0451010 0.6673525 -0.0478514 -1.5315095 0.0776789 0.6497011 0.1367477 -1.9158925 27 O -2.3421627 -0.0451010 -0.6673525 -0.0478514 -1.5315095 -0.0776789 -0.6497011 -0.1367477 -1.9158925 28 O -2.3421627 0.0451010 0.6673525 0.0478514 -1.5315095 -0.0776789 0.6497011 -0.1367477 -1.9158925 29 O -2.3421627 0.0451010 -0.6673525 0.0478514 -1.5315095 0.0776789 -0.6497011 0.1367477 -1.9158925 30 O -2.3421627 -0.0451010 0.6673525 -0.0478514 -1.5315095 0.0776789 0.6497011 0.1367477 -1.9158925 31 O -2.3421627 -0.0451010 -0.6673525 -0.0478514 -1.5315095 -0.0776789 -0.6497011 -0.1367477 -1.9158925 32 O -1.4211874 -0.0673506 -0.0710442 -0.0565178 -2.4036040 0.6278315 0.0284019 0.6167769 -1.9361687 33 K 1.1950890 0.0000079 0.0095981 0.0233856 1.1885415 0.0266950 -0.0101958 0.0437649 1.1824585 34 K 1.1950890 -0.0000079 -0.0095981 -0.0233856 1.1885415 0.0266950 0.0101958 0.0437649 1.1824585 35 K 1.1950890 -0.0000079 0.0095981 -0.0233856 1.1885415 -0.0266950 -0.0101958 -0.0437649 1.1824585 36 K 1.1950890 0.0000079 -0.0095981 0.0233856 1.1885415 -0.0266950 0.0101958 -0.0437649 1.1824585 37 K 1.1950890 0.0000079 0.0095981 0.0233856 1.1885415 0.0266950 -0.0101958 0.0437649 1.1824585 38 K 1.1950890 -0.0000079 -0.0095981 -0.0233856 1.1885415 0.0266950 0.0101958 0.0437649 1.1824585 39 K 1.1950890 -0.0000079 0.0095981 -0.0233856 1.1885415 -0.0266950 -0.0101958 -0.0437649 1.1824585 40 K 1.1950890 0.0000079 -0.0095981 0.0233856 1.1885415 -0.0266950 0.0101958 -0.0437649 1.1824585 41 K 1.1775366 -0.0222712 0.0363477 0.0047373 1.1862775 0.0626680 -0.0049713 0.0694133 1.1979217 42 K 1.1775366 0.0222712 -0.0363477 -0.0047373 1.1862775 0.0626680 0.0049713 0.0694133 1.1979217 43 K 1.1775366 0.0222712 0.0363477 -0.0047373 1.1862775 -0.0626680 -0.0049713 -0.0694133 1.1979217 44 K 1.1775366 -0.0222712 -0.0363477 0.0047373 1.1862775 -0.0626680 0.0049713 -0.0694133 1.1979217 45 K 1.1775366 -0.0222712 0.0363477 0.0047373 1.1862775 0.0626680 -0.0049713 0.0694133 1.1979217 46 K 1.1775366 0.0222712 -0.0363477 -0.0047373 1.1862775 0.0626680 0.0049713 0.0694133 1.1979217 47 K 1.1775366 0.0222712 0.0363477 -0.0047373 1.1862775 -0.0626680 -0.0049713 -0.0694133 1.1979217 48 K 1.1775366 -0.0222712 -0.0363477 0.0047373 1.1862775 -0.0626680 0.0049713 -0.0694133 1.1979217 49 Ga 2.6728881 0.3127727 -0.0848609 -0.2592697 2.6206812 0.1948952 0.1698589 -0.1490185 2.7172127 50 Ga 2.6728881 -0.3127727 0.0848609 0.2592697 2.6206812 0.1948952 -0.1698589 -0.1490185 2.7172127 51 Ga 2.6728881 -0.3127727 -0.0848609 0.2592697 2.6206812 -0.1948952 0.1698589 0.1490185 2.7172127 52 Ga 2.6728881 0.3127727 0.0848609 -0.2592697 2.6206812 -0.1948952 -0.1698589 0.1490185 2.7172127 53 Ga 2.6728881 0.3127727 -0.0848609 -0.2592697 2.6206812 0.1948952 0.1698589 -0.1490185 2.7172127 54 Ga 2.6728881 -0.3127727 0.0848609 0.2592697 2.6206812 0.1948952 -0.1698589 -0.1490185 2.7172127 55 Ga 2.6728881 -0.3127727 -0.0848609 0.2592697 2.6206812 -0.1948952 0.1698589 0.1490185 2.7172127 56 Ga 2.6728881 0.3127727 0.0848609 -0.2592697 2.6206812 -0.1948952 -0.1698589 0.1490185 2.7172127 57 Ga 2.6396733 0.0504466 -0.3005660 0.0349314 2.6831359 -0.2117340 0.3021270 0.2270888 2.6473724 58 Ga 2.6396733 -0.0504466 0.3005660 -0.0349314 2.6831359 -0.2117340 -0.3021270 0.2270888 2.6473724 59 Ga 2.6396733 -0.0504466 -0.3005660 -0.0349314 2.6831359 0.2117340 0.3021270 -0.2270888 2.6473724 60 Ga 2.6396733 0.0504466 0.3005660 0.0349314 2.6831359 0.2117340 -0.3021270 -0.2270888 2.6473724 61 Ga 2.6396733 0.0504466 -0.3005660 0.0349314 2.6831359 -0.2117340 0.3021270 0.2270888 2.6473724 62 Ga 2.6396733 -0.0504466 0.3005660 -0.0349314 2.6831359 -0.2117340 -0.3021270 0.2270888 2.6473724 63 Ga 2.6396733 -0.0504466 -0.3005660 -0.0349314 2.6831359 0.2117340 0.3021270 -0.2270888 2.6473724 64 Ga 2.6396733 0.0504466 0.3005660 0.0349314 2.6831359 0.2117340 -0.3021270 -0.2270888 2.6473724 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:01:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:01:49]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.536475540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.104387780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.851250980000000 Atomic positions (fractional): 1 O 0.44345521036603 0.47933350538859 0.78572302015077 15.999 2 O 0.94345521036603 0.02066649461141 0.21427697984923 15.999 3 O 0.55654478963397 0.97933350538859 0.71427697984923 15.999 4 O 0.05654478963397 0.52066649461141 0.28572302015077 15.999 5 O 0.55654478963397 0.52066649461141 0.21427697984923 15.999 6 O 0.05654478963397 0.97933350538859 0.78572302015077 15.999 7 O 0.44345521036603 0.02066649461141 0.28572302015077 15.999 8 O 0.94345521036603 0.47933350538859 0.71427697984923 15.999 9 O 0.83605337662523 0.66567847896228 0.84269555615884 15.999 10 O 0.33605337662523 0.83432152103772 0.15730444384116 15.999 11 O 0.16394662337477 0.16567847896228 0.65730444384116 15.999 12 O 0.66394662337477 0.33432152103772 0.34269555615884 15.999 13 O 0.16394662337477 0.33432152103772 0.15730444384116 15.999 14 O 0.66394662337477 0.16567847896228 0.84269555615884 15.999 15 O 0.83605337662523 0.83432152103772 0.34269555615884 15.999 16 O 0.57195456437592 0.80360743143139 0.51301138181731 15.999 17 O 0.64950468991740 0.90679125002943 0.89858414944608 15.999 18 O 0.14950468991740 0.59320874997057 0.10141585055392 15.999 19 O 0.35049531008260 0.40679125002943 0.60141585055392 15.999 20 O 0.85049531008260 0.09320874997057 0.39858414944608 15.999 21 O 0.35049531008260 0.09320874997057 0.10141585055392 15.999 22 O 0.85049531008260 0.40679125002943 0.89858414944608 15.999 23 O 0.64950468991740 0.59320874997057 0.39858414944608 15.999 24 O 0.14950468991740 0.90679125002943 0.60141585055392 15.999 25 O 0.07195456437592 0.80360743143139 0.98698861818269 15.999 26 O 0.57195456437592 0.69639256856861 0.01301138181731 15.999 27 O 0.92804543562408 0.30360743143139 0.51301138181731 15.999 28 O 0.42804543562407 0.19639256856861 0.48698861818269 15.999 29 O 0.92804543562408 0.19639256856861 0.01301138181731 15.999 30 O 0.42804543562407 0.30360743143139 0.98698861818269 15.999 31 O 0.07195456437592 0.69639256856861 0.48698861818269 15.999 32 O 0.33605337662523 0.66567847896228 0.65730444384116 15.999 33 K 0.29896289585787 0.76619124280924 0.81637287464095 39.098 34 K 0.79896289585787 0.73380875719076 0.18362712535905 39.098 35 K 0.70103710414213 0.26619124280924 0.68362712535905 39.098 36 K 0.20103710414213 0.23380875719076 0.31637287464095 39.098 37 K 0.70103710414213 0.23380875719076 0.18362712535905 39.098 38 K 0.20103710414213 0.26619124280924 0.81637287464095 39.098 39 K 0.29896289585787 0.73380875719076 0.31637287464095 39.098 40 K 0.79896289585787 0.76619124280924 0.68362712535905 39.098 41 K 0.25681157074110 0.51657243868820 0.93889598119814 39.098 42 K 0.75681157074110 0.98342756131180 0.06110401880186 39.098 43 K 0.74318842925890 0.01657243868820 0.56110401880186 39.098 44 K 0.24318842925890 0.48342756131180 0.43889598119814 39.098 45 K 0.74318842925890 0.48342756131180 0.06110401880186 39.098 46 K 0.24318842925890 0.01657243868820 0.93889598119814 39.098 47 K 0.25681157074110 0.98342756131180 0.43889598119814 39.098 48 K 0.75681157074110 0.51657243868820 0.56110401880186 39.098 49 Ga 0.78279508881716 0.76252464848387 0.93549295844305 69.723 50 Ga 0.28279508881716 0.73747535151613 0.06450704155695 69.723 51 Ga 0.21720491118283 0.26252464848387 0.56450704155695 69.723 52 Ga 0.71720491118284 0.23747535151613 0.43549295844305 69.723 53 Ga 0.21720491118283 0.23747535151613 0.06450704155695 69.723 54 Ga 0.71720491118284 0.26252464848387 0.93549295844305 69.723 55 Ga 0.78279508881716 0.73747535151613 0.43549295844305 69.723 56 Ga 0.28279508881716 0.76252464848387 0.56450704155695 69.723 57 Ga 0.76460877584324 0.50882692415535 0.81104528531766 69.723 58 Ga 0.26460877584324 0.99117307584465 0.18895471468234 69.723 59 Ga 0.23539122415676 0.00882692415535 0.68895471468234 69.723 60 Ga 0.73539122415676 0.49117307584465 0.31104528531766 69.723 61 Ga 0.23539122415676 0.49117307584465 0.18895471468234 69.723 62 Ga 0.73539122415676 0.00882692415535 0.81104528531766 69.723 63 Ga 0.76460877584324 0.99117307584465 0.31104528531766 69.723 64 Ga 0.26460877584324 0.50882692415535 0.68895471468234 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.072951079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.104387780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.851250980000000 Atomic positions (fractional): 1 O 0.22172760518302 0.47933350538859 0.78572302015077 15.999 > 1 2 O 0.72172760518302 0.47933350538859 0.78572302015077 15.999 > 1 3 O 0.47172760518302 0.02066649461141 0.21427697984923 15.999 > 3 4 O 0.97172760518302 0.02066649461141 0.21427697984923 15.999 > 3 5 O 0.27827239481698 0.97933350538859 0.71427697984923 15.999 > 5 6 O 0.77827239481698 0.97933350538859 0.71427697984923 15.999 > 5 7 O 0.02827239481698 0.52066649461141 0.28572302015077 15.999 > 7 8 O 0.52827239481698 0.52066649461141 0.28572302015077 15.999 > 7 9 O 0.27827239481698 0.52066649461141 0.21427697984923 15.999 > 9 10 O 0.77827239481698 0.52066649461141 0.21427697984923 15.999 > 9 11 O 0.02827239481698 0.97933350538859 0.78572302015077 15.999 > 11 12 O 0.52827239481698 0.97933350538859 0.78572302015077 15.999 > 11 13 O 0.22172760518302 0.02066649461141 0.28572302015077 15.999 > 13 14 O 0.72172760518302 0.02066649461141 0.28572302015077 15.999 > 13 15 O 0.47172760518302 0.47933350538859 0.71427697984923 15.999 > 15 16 O 0.97172760518302 0.47933350538859 0.71427697984923 15.999 > 15 17 O 0.41802668831262 0.66567847896228 0.84269555615884 15.999 > 17 18 O 0.91802668831262 0.66567847896228 0.84269555615884 15.999 > 17 19 O 0.16802668831262 0.83432152103772 0.15730444384116 15.999 > 19 20 O 0.66802668831262 0.83432152103772 0.15730444384116 15.999 > 19 21 O 0.08197331168738 0.16567847896228 0.65730444384116 15.999 > 21 22 O 0.58197331168738 0.16567847896228 0.65730444384116 15.999 > 21 23 O 0.33197331168738 0.33432152103772 0.34269555615884 15.999 > 23 24 O 0.83197331168738 0.33432152103772 0.34269555615884 15.999 > 23 25 O 0.08197331168738 0.33432152103772 0.15730444384116 15.999 > 25 26 O 0.58197331168738 0.33432152103772 0.15730444384116 15.999 > 25 27 O 0.33197331168738 0.16567847896228 0.84269555615884 15.999 > 27 28 O 0.83197331168738 0.16567847896228 0.84269555615884 15.999 > 27 29 O 0.41802668831262 0.83432152103772 0.34269555615884 15.999 > 29 30 O 0.91802668831262 0.83432152103772 0.34269555615884 15.999 > 29 31 O 0.28597728218796 0.80360743143139 0.51301138181731 15.999 > 31 32 O 0.78597728218796 0.80360743143139 0.51301138181731 15.999 > 31 33 O 0.32475234495870 0.90679125002943 0.89858414944608 15.999 > 33 34 O 0.82475234495870 0.90679125002943 0.89858414944608 15.999 > 33 35 O 0.07475234495870 0.59320874997057 0.10141585055392 15.999 > 35 36 O 0.57475234495870 0.59320874997057 0.10141585055392 15.999 > 35 37 O 0.17524765504130 0.40679125002943 0.60141585055392 15.999 > 37 38 O 0.67524765504130 0.40679125002943 0.60141585055392 15.999 > 37 39 O 0.42524765504130 0.09320874997057 0.39858414944608 15.999 > 39 40 O 0.92524765504130 0.09320874997057 0.39858414944608 15.999 > 39 41 O 0.17524765504130 0.09320874997057 0.10141585055392 15.999 > 41 42 O 0.67524765504130 0.09320874997057 0.10141585055392 15.999 > 41 43 O 0.42524765504130 0.40679125002943 0.89858414944608 15.999 > 43 44 O 0.92524765504130 0.40679125002943 0.89858414944608 15.999 > 43 45 O 0.32475234495870 0.59320874997057 0.39858414944608 15.999 > 45 46 O 0.82475234495870 0.59320874997057 0.39858414944608 15.999 > 45 47 O 0.07475234495870 0.90679125002943 0.60141585055392 15.999 > 47 48 O 0.57475234495870 0.90679125002943 0.60141585055392 15.999 > 47 49 O 0.03597728218796 0.80360743143139 0.98698861818269 15.999 > 49 50 O 0.53597728218796 0.80360743143139 0.98698861818269 15.999 > 49 51 O 0.28597728218796 0.69639256856861 0.01301138181731 15.999 > 51 52 O 0.78597728218796 0.69639256856861 0.01301138181731 15.999 > 51 53 O 0.46402271781204 0.30360743143139 0.51301138181731 15.999 > 53 54 O 0.96402271781204 0.30360743143139 0.51301138181731 15.999 > 53 55 O 0.21402271781204 0.19639256856861 0.48698861818269 15.999 > 55 56 O 0.71402271781204 0.19639256856861 0.48698861818269 15.999 > 55 57 O 0.46402271781204 0.19639256856861 0.01301138181731 15.999 > 57 58 O 0.96402271781204 0.19639256856861 0.01301138181731 15.999 > 57 59 O 0.21402271781204 0.30360743143139 0.98698861818269 15.999 > 59 60 O 0.71402271781204 0.30360743143139 0.98698861818269 15.999 > 59 61 O 0.03597728218796 0.69639256856861 0.48698861818269 15.999 > 61 62 O 0.53597728218796 0.69639256856861 0.48698861818269 15.999 > 61 63 O 0.16802668831262 0.66567847896228 0.65730444384116 15.999 > 63 64 O 0.66802668831262 0.66567847896228 0.65730444384116 15.999 > 63 65 K 0.14948144792894 0.76619124280924 0.81637287464095 39.098 > 65 66 K 0.64948144792894 0.76619124280924 0.81637287464095 39.098 > 65 67 K 0.39948144792893 0.73380875719076 0.18362712535905 39.098 > 67 68 K 0.89948144792894 0.73380875719076 0.18362712535905 39.098 > 67 69 K 0.35051855207107 0.26619124280924 0.68362712535905 39.098 > 69 70 K 0.85051855207106 0.26619124280924 0.68362712535905 39.098 > 69 71 K 0.10051855207106 0.23380875719076 0.31637287464095 39.098 > 71 72 K 0.60051855207106 0.23380875719076 0.31637287464095 39.098 > 71 73 K 0.35051855207107 0.23380875719076 0.18362712535905 39.098 > 73 74 K 0.85051855207106 0.23380875719076 0.18362712535905 39.098 > 73 75 K 0.10051855207106 0.26619124280924 0.81637287464095 39.098 > 75 76 K 0.60051855207106 0.26619124280924 0.81637287464095 39.098 > 75 77 K 0.14948144792894 0.73380875719076 0.31637287464095 39.098 > 77 78 K 0.64948144792894 0.73380875719076 0.31637287464095 39.098 > 77 79 K 0.39948144792893 0.76619124280924 0.68362712535905 39.098 > 79 80 K 0.89948144792894 0.76619124280924 0.68362712535905 39.098 > 79 81 K 0.12840578537055 0.51657243868820 0.93889598119814 39.098 > 81 82 K 0.62840578537055 0.51657243868820 0.93889598119814 39.098 > 81 83 K 0.37840578537055 0.98342756131180 0.06110401880186 39.098 > 83 84 K 0.87840578537055 0.98342756131180 0.06110401880186 39.098 > 83 85 K 0.37159421462945 0.01657243868820 0.56110401880186 39.098 > 85 86 K 0.87159421462945 0.01657243868820 0.56110401880186 39.098 > 85 87 K 0.12159421462945 0.48342756131180 0.43889598119814 39.098 > 87 88 K 0.62159421462945 0.48342756131180 0.43889598119814 39.098 > 87 89 K 0.37159421462945 0.48342756131180 0.06110401880186 39.098 > 89 90 K 0.87159421462945 0.48342756131180 0.06110401880186 39.098 > 89 91 K 0.12159421462945 0.01657243868820 0.93889598119814 39.098 > 91 92 K 0.62159421462945 0.01657243868820 0.93889598119814 39.098 > 91 93 K 0.12840578537055 0.98342756131180 0.43889598119814 39.098 > 93 94 K 0.62840578537055 0.98342756131180 0.43889598119814 39.098 > 93 95 K 0.37840578537055 0.51657243868820 0.56110401880186 39.098 > 95 96 K 0.87840578537055 0.51657243868820 0.56110401880186 39.098 > 95 97 Ga 0.39139754440858 0.76252464848387 0.93549295844305 69.723 > 97 98 Ga 0.89139754440858 0.76252464848387 0.93549295844305 69.723 > 97 99 Ga 0.14139754440858 0.73747535151613 0.06450704155695 69.723 > 99 100 Ga 0.64139754440858 0.73747535151613 0.06450704155695 69.723 > 99 101 Ga 0.10860245559142 0.26252464848387 0.56450704155695 69.723 > 101 102 Ga 0.60860245559142 0.26252464848387 0.56450704155695 69.723 > 101 103 Ga 0.35860245559142 0.23747535151613 0.43549295844305 69.723 > 103 104 Ga 0.85860245559142 0.23747535151613 0.43549295844305 69.723 > 103 105 Ga 0.10860245559142 0.23747535151613 0.06450704155695 69.723 > 105 106 Ga 0.60860245559142 0.23747535151613 0.06450704155695 69.723 > 105 107 Ga 0.35860245559142 0.26252464848387 0.93549295844305 69.723 > 107 108 Ga 0.85860245559142 0.26252464848387 0.93549295844305 69.723 > 107 109 Ga 0.39139754440858 0.73747535151613 0.43549295844305 69.723 > 109 110 Ga 0.89139754440858 0.73747535151613 0.43549295844305 69.723 > 109 111 Ga 0.14139754440858 0.76252464848387 0.56450704155695 69.723 > 111 112 Ga 0.64139754440858 0.76252464848387 0.56450704155695 69.723 > 111 113 Ga 0.38230438792162 0.50882692415535 0.81104528531766 69.723 > 113 114 Ga 0.88230438792162 0.50882692415535 0.81104528531766 69.723 > 113 115 Ga 0.13230438792162 0.99117307584465 0.18895471468234 69.723 > 115 116 Ga 0.63230438792162 0.99117307584465 0.18895471468234 69.723 > 115 117 Ga 0.11769561207838 0.00882692415535 0.68895471468234 69.723 > 117 118 Ga 0.61769561207838 0.00882692415535 0.68895471468234 69.723 > 117 119 Ga 0.36769561207838 0.49117307584465 0.31104528531766 69.723 > 119 120 Ga 0.86769561207838 0.49117307584465 0.31104528531766 69.723 > 119 121 Ga 0.11769561207838 0.49117307584465 0.18895471468234 69.723 > 121 122 Ga 0.61769561207838 0.49117307584465 0.18895471468234 69.723 > 121 123 Ga 0.36769561207838 0.00882692415535 0.81104528531766 69.723 > 123 124 Ga 0.86769561207838 0.00882692415535 0.81104528531766 69.723 > 123 125 Ga 0.38230438792162 0.99117307584465 0.31104528531766 69.723 > 125 126 Ga 0.88230438792162 0.99117307584465 0.31104528531766 69.723 > 125 127 Ga 0.13230438792162 0.50882692415535 0.68895471468234 69.723 > 127 128 Ga 0.63230438792162 0.50882692415535 0.68895471468234 69.723 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1679782 0.0000000 0.0000000 0.0000000 3.1696772 0.0000000 0.0000000 0.0000000 3.1849617 -------------------------- Born effective charges -------------------------- 1 O -2.3627926 -0.0572663 -0.5594154 -0.0103788 -1.4340129 0.0728419 -0.5470911 0.0422224 -1.9660789 2 O -2.3627926 0.0572663 0.5594154 0.0103788 -1.4340129 0.0728419 0.5470911 0.0422224 -1.9660789 3 O -2.3627926 0.0572663 -0.5594154 0.0103788 -1.4340129 -0.0728419 -0.5470911 -0.0422224 -1.9660789 4 O -2.3627926 -0.0572663 0.5594154 -0.0103788 -1.4340129 -0.0728419 0.5470911 -0.0422224 -1.9660789 5 O -2.3627926 -0.0572663 -0.5594154 -0.0103788 -1.4340129 0.0728419 -0.5470911 0.0422224 -1.9660789 6 O -2.3627926 0.0572663 0.5594154 0.0103788 -1.4340129 0.0728419 0.5470911 0.0422224 -1.9660789 7 O -2.3627926 0.0572663 -0.5594154 0.0103788 -1.4340129 -0.0728419 -0.5470911 -0.0422224 -1.9660789 8 O -2.3627926 -0.0572663 0.5594154 -0.0103788 -1.4340129 -0.0728419 0.5470911 -0.0422224 -1.9660789 9 O -1.4211874 -0.0673506 0.0710442 -0.0565178 -2.4036040 -0.6278315 -0.0284019 -0.6167769 -1.9361687 10 O -1.4211874 0.0673506 -0.0710442 0.0565178 -2.4036040 -0.6278315 0.0284019 -0.6167769 -1.9361687 11 O -1.4211874 0.0673506 0.0710442 0.0565178 -2.4036040 0.6278315 -0.0284019 0.6167769 -1.9361687 12 O -1.4211874 -0.0673506 -0.0710442 -0.0565178 -2.4036040 0.6278315 0.0284019 0.6167769 -1.9361687 13 O -1.4211874 -0.0673506 0.0710442 -0.0565178 -2.4036040 -0.6278315 -0.0284019 -0.6167769 -1.9361687 14 O -1.4211874 0.0673506 -0.0710442 0.0565178 -2.4036040 -0.6278315 0.0284019 -0.6167769 -1.9361687 15 O -1.4211874 0.0673506 0.0710442 0.0565178 -2.4036040 0.6278315 -0.0284019 0.6167769 -1.9361687 16 O -2.3421627 0.0451010 0.6673525 0.0478514 -1.5315095 -0.0776789 0.6497011 -0.1367477 -1.9158925 17 O -1.5590444 0.0879733 -0.0165770 0.1780652 -2.3095097 0.5962922 -0.0032223 0.5816757 -1.9268252 18 O -1.5590444 -0.0879733 0.0165770 -0.1780652 -2.3095097 0.5962922 0.0032223 0.5816757 -1.9268252 19 O -1.5590444 -0.0879733 -0.0165770 -0.1780652 -2.3095097 -0.5962922 -0.0032223 -0.5816757 -1.9268252 20 O -1.5590444 0.0879733 0.0165770 0.1780652 -2.3095097 -0.5962922 0.0032223 -0.5816757 -1.9268252 21 O -1.5590444 0.0879733 -0.0165770 0.1780652 -2.3095097 0.5962922 -0.0032223 0.5816757 -1.9268252 22 O -1.5590444 -0.0879733 0.0165770 -0.1780652 -2.3095097 0.5962922 0.0032223 0.5816757 -1.9268252 23 O -1.5590444 -0.0879733 -0.0165770 -0.1780652 -2.3095097 -0.5962922 -0.0032223 -0.5816757 -1.9268252 24 O -1.5590444 0.0879733 0.0165770 0.1780652 -2.3095097 -0.5962922 0.0032223 -0.5816757 -1.9268252 25 O -2.3421627 0.0451010 -0.6673525 0.0478514 -1.5315095 0.0776789 -0.6497011 0.1367477 -1.9158925 26 O -2.3421627 -0.0451010 0.6673525 -0.0478514 -1.5315095 0.0776789 0.6497011 0.1367477 -1.9158925 27 O -2.3421627 -0.0451010 -0.6673525 -0.0478514 -1.5315095 -0.0776789 -0.6497011 -0.1367477 -1.9158925 28 O -2.3421627 0.0451010 0.6673525 0.0478514 -1.5315095 -0.0776789 0.6497011 -0.1367477 -1.9158925 29 O -2.3421627 0.0451010 -0.6673525 0.0478514 -1.5315095 0.0776789 -0.6497011 0.1367477 -1.9158925 30 O -2.3421627 -0.0451010 0.6673525 -0.0478514 -1.5315095 0.0776789 0.6497011 0.1367477 -1.9158925 31 O -2.3421627 -0.0451010 -0.6673525 -0.0478514 -1.5315095 -0.0776789 -0.6497011 -0.1367477 -1.9158925 32 O -1.4211874 -0.0673506 -0.0710442 -0.0565178 -2.4036040 0.6278315 0.0284019 0.6167769 -1.9361687 33 K 1.1950890 0.0000079 0.0095981 0.0233856 1.1885415 0.0266950 -0.0101958 0.0437649 1.1824585 34 K 1.1950890 -0.0000079 -0.0095981 -0.0233856 1.1885415 0.0266950 0.0101958 0.0437649 1.1824585 35 K 1.1950890 -0.0000079 0.0095981 -0.0233856 1.1885415 -0.0266950 -0.0101958 -0.0437649 1.1824585 36 K 1.1950890 0.0000079 -0.0095981 0.0233856 1.1885415 -0.0266950 0.0101958 -0.0437649 1.1824585 37 K 1.1950890 0.0000079 0.0095981 0.0233856 1.1885415 0.0266950 -0.0101958 0.0437649 1.1824585 38 K 1.1950890 -0.0000079 -0.0095981 -0.0233856 1.1885415 0.0266950 0.0101958 0.0437649 1.1824585 39 K 1.1950890 -0.0000079 0.0095981 -0.0233856 1.1885415 -0.0266950 -0.0101958 -0.0437649 1.1824585 40 K 1.1950890 0.0000079 -0.0095981 0.0233856 1.1885415 -0.0266950 0.0101958 -0.0437649 1.1824585 41 K 1.1775366 -0.0222712 0.0363477 0.0047373 1.1862775 0.0626680 -0.0049713 0.0694133 1.1979217 42 K 1.1775366 0.0222712 -0.0363477 -0.0047373 1.1862775 0.0626680 0.0049713 0.0694133 1.1979217 43 K 1.1775366 0.0222712 0.0363477 -0.0047373 1.1862775 -0.0626680 -0.0049713 -0.0694133 1.1979217 44 K 1.1775366 -0.0222712 -0.0363477 0.0047373 1.1862775 -0.0626680 0.0049713 -0.0694133 1.1979217 45 K 1.1775366 -0.0222712 0.0363477 0.0047373 1.1862775 0.0626680 -0.0049713 0.0694133 1.1979217 46 K 1.1775366 0.0222712 -0.0363477 -0.0047373 1.1862775 0.0626680 0.0049713 0.0694133 1.1979217 47 K 1.1775366 0.0222712 0.0363477 -0.0047373 1.1862775 -0.0626680 -0.0049713 -0.0694133 1.1979217 48 K 1.1775366 -0.0222712 -0.0363477 0.0047373 1.1862775 -0.0626680 0.0049713 -0.0694133 1.1979217 49 Ga 2.6728881 0.3127727 -0.0848609 -0.2592697 2.6206812 0.1948952 0.1698589 -0.1490185 2.7172127 50 Ga 2.6728881 -0.3127727 0.0848609 0.2592697 2.6206812 0.1948952 -0.1698589 -0.1490185 2.7172127 51 Ga 2.6728881 -0.3127727 -0.0848609 0.2592697 2.6206812 -0.1948952 0.1698589 0.1490185 2.7172127 52 Ga 2.6728881 0.3127727 0.0848609 -0.2592697 2.6206812 -0.1948952 -0.1698589 0.1490185 2.7172127 53 Ga 2.6728881 0.3127727 -0.0848609 -0.2592697 2.6206812 0.1948952 0.1698589 -0.1490185 2.7172127 54 Ga 2.6728881 -0.3127727 0.0848609 0.2592697 2.6206812 0.1948952 -0.1698589 -0.1490185 2.7172127 55 Ga 2.6728881 -0.3127727 -0.0848609 0.2592697 2.6206812 -0.1948952 0.1698589 0.1490185 2.7172127 56 Ga 2.6728881 0.3127727 0.0848609 -0.2592697 2.6206812 -0.1948952 -0.1698589 0.1490185 2.7172127 57 Ga 2.6396733 0.0504466 -0.3005660 0.0349314 2.6831359 -0.2117340 0.3021270 0.2270888 2.6473724 58 Ga 2.6396733 -0.0504466 0.3005660 -0.0349314 2.6831359 -0.2117340 -0.3021270 0.2270888 2.6473724 59 Ga 2.6396733 -0.0504466 -0.3005660 -0.0349314 2.6831359 0.2117340 0.3021270 -0.2270888 2.6473724 60 Ga 2.6396733 0.0504466 0.3005660 0.0349314 2.6831359 0.2117340 -0.3021270 -0.2270888 2.6473724 61 Ga 2.6396733 0.0504466 -0.3005660 0.0349314 2.6831359 -0.2117340 0.3021270 0.2270888 2.6473724 62 Ga 2.6396733 -0.0504466 0.3005660 -0.0349314 2.6831359 -0.2117340 -0.3021270 0.2270888 2.6473724 63 Ga 2.6396733 -0.0504466 -0.3005660 -0.0349314 2.6831359 0.2117340 0.3021270 -0.2270888 2.6473724 64 Ga 2.6396733 0.0504466 0.3005660 0.0349314 2.6831359 0.2117340 -0.3021270 -0.2270888 2.6473724 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (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 ... [ 9 5 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: 0.42, Number of G-points: 309, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 30 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 1.501 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.633 ( 0.000 0.000 0.000) 0.000 4.633 ( 0.000 0.000 0.000) 0.000 4.640 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.588 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.966 ( 0.000 0.000 0.000) 0.000 6.069 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.270 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.475 ( 0.000 0.000 0.000) 0.000 6.679 ( 0.000 0.000 0.000) 0.000 6.814 ( 0.000 0.000 0.000) 0.000 6.840 ( 0.000 0.000 0.000) 0.000 6.900 ( 0.000 0.000 0.000) 0.000 6.958 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.249 ( 0.000 0.000 0.000) 0.000 7.253 ( 0.000 0.000 0.000) 0.000 7.276 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.357 ( 0.000 0.000 0.000) 0.000 7.463 ( 0.000 0.000 0.000) 0.000 7.526 ( 0.000 0.000 0.000) 0.000 7.586 ( 0.000 0.000 0.000) 0.000 7.588 ( 0.000 0.000 0.000) 0.000 7.630 ( 0.000 0.000 0.000) 0.000 7.794 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000 7.941 ( 0.000 0.000 0.000) 0.000 8.119 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 8.190 ( 0.000 0.000 0.000) 0.000 8.235 ( 0.000 0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.562 ( 0.000 0.000 0.000) 0.000 8.584 ( 0.000 0.000 0.000) 0.000 8.660 ( 0.000 0.000 0.000) 0.000 8.748 ( 0.000 0.000 0.000) 0.000 8.953 ( 0.000 0.000 0.000) 0.000 9.023 ( 0.000 0.000 0.000) 0.000 9.319 ( 0.000 0.000 0.000) 0.000 9.334 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.644 ( 0.000 0.000 0.000) 0.000 10.686 ( 0.000 0.000 0.000) 0.000 10.703 ( 0.000 0.000 0.000) 0.000 10.856 ( 0.000 0.000 0.000) 0.000 11.097 ( 0.000 0.000 0.000) 0.000 11.129 ( 0.000 0.000 0.000) 0.000 11.373 ( 0.000 0.000 0.000) 0.000 11.446 ( 0.000 0.000 0.000) 0.000 11.621 ( 0.000 0.000 0.000) 0.000 12.072 ( 0.000 0.000 0.000) 0.000 12.237 ( 0.000 0.000 0.000) 0.000 12.311 ( 0.000 0.000 0.000) 0.000 12.476 ( 0.000 0.000 0.000) 0.000 12.634 ( 0.000 0.000 0.000) 0.000 12.660 ( 0.000 0.000 0.000) 0.000 12.666 ( 0.000 0.000 0.000) 0.000 12.873 ( 0.000 0.000 0.000) 0.000 12.920 ( 0.000 0.000 0.000) 0.000 12.929 ( 0.000 0.000 0.000) 0.000 13.051 ( 0.000 0.000 0.000) 0.000 13.153 ( 0.000 0.000 0.000) 0.000 13.203 ( 0.000 0.000 0.000) 0.000 13.459 ( 0.000 0.000 0.000) 0.000 13.480 ( 0.000 0.000 0.000) 0.000 13.626 ( 0.000 0.000 0.000) 0.000 13.677 ( 0.000 0.000 0.000) 0.000 13.730 ( 0.000 0.000 0.000) 0.000 13.740 ( 0.000 0.000 0.000) 0.000 14.121 ( 0.000 0.000 0.000) 0.000 14.466 ( 0.000 0.000 0.000) 0.000 14.487 ( 0.000 0.000 0.000) 0.000 19.348 ( 0.000 0.000 0.000) 0.000 19.363 ( 0.000 0.000 0.000) 0.000 19.415 ( 0.000 0.000 0.000) 0.000 19.468 ( 0.000 0.000 0.000) 0.000 19.471 ( 0.000 0.000 0.000) 0.000 19.488 ( 0.000 0.000 0.000) 0.000 19.566 ( 0.000 0.000 0.000) 0.000 19.687 ( 0.000 0.000 0.000) 0.000 19.740 ( 0.000 0.000 0.000) 0.000 19.769 ( 0.000 0.000 0.000) 0.000 19.787 ( 0.000 0.000 0.000) 0.000 19.945 ( 0.000 0.000 0.000) 0.000 19.996 ( 0.000 0.000 0.000) 0.000 20.000 ( 0.000 0.000 0.000) 0.000 20.001 ( 0.000 0.000 0.000) 0.000 20.008 ( 0.000 0.000 0.000) 0.000 20.011 ( 0.000 0.000 0.000) 0.000 21.694 ( 0.000 0.000 0.000) 0.000 21.802 ( 0.000 0.000 0.000) 0.000 22.027 ( 0.000 0.000 0.000) 0.000 22.103 ( 0.000 0.000 0.000) 0.000 22.191 ( 0.000 0.000 0.000) 0.000 22.218 ( 0.000 0.000 0.000) 0.000 22.268 ( 0.000 0.000 0.000) 0.000 22.358 ( 0.000 0.000 0.000) 0.000 22.373 ( 0.000 0.000 0.000) 0.000 22.407 ( 0.000 0.000 0.000) 0.000 22.422 ( 0.000 0.000 0.000) 0.000 22.689 ( 0.000 0.000 0.000) 0.000 22.721 ( 0.000 0.000 0.000) 0.000 22.752 ( 0.000 0.000 0.000) 0.000 22.836 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 22.897 0.000 0.000) 22.897 0.678 ( 33.411 0.000 0.000) 33.411 1.082 ( 51.605 0.000 0.000) 51.605 1.547 ( 0.658 0.000 0.000) 0.658 1.611 ( 6.148 0.000 0.000) 6.148 1.695 ( 9.164 0.000 0.000) 9.164 1.846 ( 8.654 0.000 0.000) 8.654 1.886 ( -4.535 0.000 0.000) 4.535 1.902 ( -2.681 0.000 0.000) 2.681 1.974 ( -1.881 0.000 0.000) 1.881 2.006 ( 7.079 0.000 0.000) 7.079 2.049 ( -8.221 0.000 0.000) 8.221 2.068 ( 5.654 0.000 0.000) 5.654 2.170 ( 15.658 0.000 0.000) 15.658 2.204 ( 8.971 0.000 0.000) 8.971 2.208 ( 12.118 0.000 0.000) 12.118 2.395 ( -9.735 0.000 0.000) 9.735 2.457 ( 4.799 0.000 0.000) 4.799 2.579 ( 12.876 0.000 0.000) 12.876 2.627 ( 2.808 0.000 0.000) 2.808 2.666 ( -5.016 0.000 0.000) 5.016 2.723 ( 4.163 0.000 0.000) 4.163 2.736 ( -4.406 0.000 0.000) 4.406 2.815 ( -0.381 0.000 0.000) 0.381 2.941 ( 3.374 0.000 0.000) 3.374 2.942 ( -7.636 0.000 0.000) 7.636 2.943 ( 3.694 0.000 0.000) 3.694 2.965 ( -2.968 0.000 0.000) 2.968 3.044 ( -7.520 0.000 0.000) 7.520 3.155 ( 11.218 0.000 0.000) 11.218 3.159 ( -2.262 0.000 0.000) 2.262 3.167 ( 7.736 0.000 0.000) 7.736 3.178 ( 1.769 0.000 0.000) 1.769 3.260 ( 3.299 0.000 0.000) 3.299 3.371 ( 3.938 0.000 0.000) 3.938 3.400 ( 5.020 0.000 0.000) 5.020 3.417 ( -9.532 0.000 0.000) 9.532 3.428 ( 12.912 0.000 0.000) 12.912 3.540 ( 4.671 0.000 0.000) 4.671 3.553 ( -0.150 0.000 0.000) 0.150 3.581 ( 15.454 0.000 0.000) 15.454 3.636 ( -5.393 0.000 0.000) 5.393 3.637 ( -17.609 0.000 0.000) 17.609 3.799 ( -11.431 0.000 0.000) 11.431 3.799 ( -5.159 0.000 0.000) 5.159 3.873 ( -4.113 0.000 0.000) 4.113 3.874 ( 1.134 0.000 0.000) 1.134 4.045 ( 1.923 0.000 0.000) 1.923 4.047 ( 5.265 0.000 0.000) 5.265 4.068 ( -0.942 0.000 0.000) 0.942 4.070 ( -3.650 0.000 0.000) 3.650 4.101 ( 4.255 0.000 0.000) 4.255 4.119 ( -4.784 0.000 0.000) 4.784 4.216 ( -2.054 0.000 0.000) 2.054 4.233 ( 0.554 0.000 0.000) 0.554 4.312 ( -5.723 0.000 0.000) 5.723 4.319 ( -6.647 0.000 0.000) 6.647 4.334 ( -4.409 0.000 0.000) 4.409 4.369 ( -6.291 0.000 0.000) 6.291 4.442 ( -5.104 0.000 0.000) 5.104 4.466 ( 9.920 0.000 0.000) 9.920 4.472 ( -4.832 0.000 0.000) 4.832 4.487 ( -1.272 0.000 0.000) 1.272 4.584 ( -0.540 0.000 0.000) 0.540 4.598 ( -3.604 0.000 0.000) 3.604 4.656 ( -4.450 0.000 0.000) 4.450 4.716 ( 2.459 0.000 0.000) 2.459 4.783 ( 1.176 0.000 0.000) 1.176 4.820 ( 6.054 0.000 0.000) 6.054 4.843 ( 5.564 0.000 0.000) 5.564 4.888 ( 0.407 0.000 0.000) 0.407 4.888 ( -0.407 0.000 0.000) 0.407 4.962 ( -6.271 0.000 0.000) 6.271 4.988 ( 7.153 0.000 0.000) 7.153 5.099 ( -6.905 0.000 0.000) 6.905 5.259 ( 2.534 0.000 0.000) 2.534 5.277 ( -5.914 0.000 0.000) 5.914 5.347 ( -4.208 0.000 0.000) 4.208 5.393 ( 0.261 0.000 0.000) 0.261 5.447 ( 0.721 0.000 0.000) 0.721 5.478 ( -9.032 0.000 0.000) 9.032 5.497 ( 4.490 0.000 0.000) 4.490 5.618 ( -3.058 0.000 0.000) 3.058 5.845 ( -1.688 0.000 0.000) 1.688 5.939 ( -2.178 0.000 0.000) 2.178 5.957 ( 4.521 0.000 0.000) 4.521 6.016 ( -2.817 0.000 0.000) 2.817 6.098 ( -4.226 0.000 0.000) 4.226 6.099 ( 0.923 0.000 0.000) 0.923 6.174 ( -0.688 0.000 0.000) 0.688 6.188 ( 2.914 0.000 0.000) 2.914 6.217 ( 0.828 0.000 0.000) 0.828 6.302 ( 4.504 0.000 0.000) 4.504 6.402 ( -2.973 0.000 0.000) 2.973 6.433 ( 6.313 0.000 0.000) 6.313 6.509 ( 4.134 0.000 0.000) 4.134 6.719 ( -7.939 0.000 0.000) 7.939 6.720 ( 4.841 0.000 0.000) 4.841 6.824 ( 1.028 0.000 0.000) 1.028 6.930 ( 1.660 0.000 0.000) 1.660 6.976 ( -15.228 0.000 0.000) 15.228 7.056 ( 6.330 0.000 0.000) 6.330 7.108 ( -9.200 0.000 0.000) 9.200 7.255 ( -0.319 0.000 0.000) 0.319 7.258 ( 0.532 0.000 0.000) 0.532 7.271 ( -5.318 0.000 0.000) 5.318 7.511 ( 3.368 0.000 0.000) 3.368 7.520 ( 6.756 0.000 0.000) 6.756 7.530 ( -0.329 0.000 0.000) 0.329 7.574 ( -1.338 0.000 0.000) 1.338 7.648 ( 5.342 0.000 0.000) 5.342 7.708 ( 5.110 0.000 0.000) 5.110 7.822 ( 2.933 0.000 0.000) 2.933 7.846 ( -6.506 0.000 0.000) 6.506 8.083 ( -8.003 0.000 0.000) 8.003 8.104 ( -1.111 0.000 0.000) 1.111 8.118 ( -4.149 0.000 0.000) 4.149 8.165 ( -10.261 0.000 0.000) 10.261 8.210 ( 1.255 0.000 0.000) 1.255 8.249 ( 9.561 0.000 0.000) 9.561 8.600 ( 3.290 0.000 0.000) 3.290 8.617 ( 1.920 0.000 0.000) 1.920 8.735 ( -1.342 0.000 0.000) 1.342 8.746 ( 6.509 0.000 0.000) 6.509 9.063 ( 3.351 0.000 0.000) 3.351 9.201 ( -6.929 0.000 0.000) 6.929 9.394 ( 1.319 0.000 0.000) 1.319 9.719 ( -6.830 0.000 0.000) 6.830 10.651 ( 6.595 0.000 0.000) 6.595 10.659 ( 1.608 0.000 0.000) 1.608 10.762 ( 5.117 0.000 0.000) 5.117 10.857 ( -0.103 0.000 0.000) 0.103 10.859 ( 3.762 0.000 0.000) 3.762 11.160 ( 5.986 0.000 0.000) 5.986 11.174 ( 3.656 0.000 0.000) 3.656 11.322 ( -4.828 0.000 0.000) 4.828 11.518 ( 6.931 0.000 0.000) 6.931 11.598 ( -2.073 0.000 0.000) 2.073 12.077 ( 0.681 0.000 0.000) 0.681 12.191 ( -9.562 0.000 0.000) 9.562 12.220 ( -1.666 0.000 0.000) 1.666 12.514 ( 3.085 0.000 0.000) 3.085 12.582 ( -5.100 0.000 0.000) 5.100 12.669 ( 0.285 0.000 0.000) 0.285 12.731 ( 6.114 0.000 0.000) 6.114 12.815 ( -4.635 0.000 0.000) 4.635 12.978 ( 3.468 0.000 0.000) 3.468 13.002 ( -3.640 0.000 0.000) 3.640 13.079 ( -2.820 0.000 0.000) 2.820 13.105 ( -3.896 0.000 0.000) 3.896 13.121 ( -6.637 0.000 0.000) 6.637 13.465 ( -1.086 0.000 0.000) 1.086 13.492 ( -9.737 0.000 0.000) 9.737 13.531 ( 6.308 0.000 0.000) 6.308 13.857 ( 7.593 0.000 0.000) 7.593 13.858 ( 10.346 0.000 0.000) 10.346 14.134 ( 1.047 0.000 0.000) 1.047 14.478 ( 0.724 0.000 0.000) 0.724 14.482 ( -1.160 0.000 0.000) 1.160 14.539 ( 4.030 0.000 0.000) 4.030 19.341 ( -1.175 0.000 0.000) 1.175 19.359 ( 0.877 0.000 0.000) 0.877 19.433 ( 0.552 0.000 0.000) 0.552 19.449 ( -1.765 0.000 0.000) 1.765 19.488 ( -0.375 0.000 0.000) 0.375 19.547 ( -1.837 0.000 0.000) 1.837 19.591 ( -2.010 0.000 0.000) 2.010 19.709 ( 2.159 0.000 0.000) 2.159 19.726 ( -3.955 0.000 0.000) 3.955 19.769 ( 2.208 0.000 0.000) 2.208 19.808 ( 2.008 0.000 0.000) 2.008 19.936 ( -0.818 0.000 0.000) 0.818 19.966 ( -1.127 0.000 0.000) 1.127 19.967 ( -2.837 0.000 0.000) 2.837 20.003 ( -0.443 0.000 0.000) 0.443 20.029 ( 0.832 0.000 0.000) 0.832 21.691 ( 4.692 0.000 0.000) 4.692 21.851 ( 4.726 0.000 0.000) 4.726 22.008 ( -1.750 0.000 0.000) 1.750 22.029 ( -1.092 0.000 0.000) 1.092 22.091 ( -1.349 0.000 0.000) 1.349 22.145 ( -3.979 0.000 0.000) 3.979 22.207 ( -1.090 0.000 0.000) 1.090 22.283 ( 0.669 0.000 0.000) 0.669 22.354 ( -0.436 0.000 0.000) 0.436 22.376 ( 0.298 0.000 0.000) 0.298 22.423 ( 1.505 0.000 0.000) 1.505 22.446 ( 2.325 0.000 0.000) 2.325 22.684 ( -0.487 0.000 0.000) 0.487 22.710 ( -0.756 0.000 0.000) 0.756 22.747 ( -0.555 0.000 0.000) 0.555 22.829 ( -0.921 0.000 0.000) 0.921 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 21.320 0.000 0.000) 21.320 1.332 ( 31.500 0.000 0.000) 31.500 1.483 ( -14.673 0.000 0.000) 14.673 1.575 ( 3.422 0.000 0.000) 3.422 1.674 ( -6.662 0.000 0.000) 6.662 1.786 ( -5.011 0.000 0.000) 5.011 1.803 ( -7.893 0.000 0.000) 7.893 1.901 ( 19.234 0.000 0.000) 19.234 2.031 ( 6.224 0.000 0.000) 6.224 2.037 ( 5.648 0.000 0.000) 5.648 2.046 ( 6.182 0.000 0.000) 6.182 2.158 ( -4.518 0.000 0.000) 4.518 2.247 ( 3.573 0.000 0.000) 3.573 2.267 ( 26.797 0.000 0.000) 26.797 2.326 ( -3.637 0.000 0.000) 3.637 2.481 ( 4.437 0.000 0.000) 4.437 2.524 ( 20.256 0.000 0.000) 20.256 2.572 ( -11.294 0.000 0.000) 11.294 2.634 ( 7.702 0.000 0.000) 7.702 2.657 ( -2.217 0.000 0.000) 2.217 2.725 ( 10.145 0.000 0.000) 10.145 2.740 ( 7.314 0.000 0.000) 7.314 2.842 ( -5.879 0.000 0.000) 5.879 2.863 ( -2.171 0.000 0.000) 2.171 2.900 ( -0.126 0.000 0.000) 0.126 2.907 ( 15.653 0.000 0.000) 15.653 2.954 ( 3.780 0.000 0.000) 3.780 3.028 ( 12.457 0.000 0.000) 12.457 3.065 ( 3.100 0.000 0.000) 3.100 3.131 ( -1.516 0.000 0.000) 1.516 3.207 ( -2.836 0.000 0.000) 2.836 3.235 ( 6.939 0.000 0.000) 6.939 3.286 ( -11.760 0.000 0.000) 11.760 3.340 ( 5.318 0.000 0.000) 5.318 3.389 ( -2.401 0.000 0.000) 2.401 3.400 ( -8.155 0.000 0.000) 8.155 3.419 ( 9.475 0.000 0.000) 9.475 3.450 ( 10.971 0.000 0.000) 10.971 3.458 ( 2.754 0.000 0.000) 2.754 3.606 ( -7.286 0.000 0.000) 7.286 3.625 ( 3.524 0.000 0.000) 3.524 3.627 ( 6.432 0.000 0.000) 6.432 3.672 ( 2.447 0.000 0.000) 2.447 3.707 ( -8.923 0.000 0.000) 8.923 3.745 ( 2.198 0.000 0.000) 2.198 3.771 ( 0.360 0.000 0.000) 0.360 3.909 ( -4.399 0.000 0.000) 4.399 4.000 ( -0.444 0.000 0.000) 0.444 4.030 ( -1.436 0.000 0.000) 1.436 4.069 ( 10.306 0.000 0.000) 10.306 4.122 ( -7.512 0.000 0.000) 7.512 4.122 ( -0.167 0.000 0.000) 0.167 4.138 ( -4.259 0.000 0.000) 4.259 4.138 ( -2.281 0.000 0.000) 2.281 4.163 ( -9.464 0.000 0.000) 9.464 4.233 ( -1.885 0.000 0.000) 1.885 4.259 ( 7.089 0.000 0.000) 7.089 4.296 ( 1.526 0.000 0.000) 1.526 4.299 ( 2.130 0.000 0.000) 2.130 4.345 ( -3.553 0.000 0.000) 3.553 4.379 ( -2.351 0.000 0.000) 2.351 4.468 ( -1.307 0.000 0.000) 1.307 4.531 ( -0.757 0.000 0.000) 0.757 4.554 ( -1.020 0.000 0.000) 1.020 4.600 ( 0.574 0.000 0.000) 0.574 4.652 ( 6.937 0.000 0.000) 6.937 4.737 ( -0.958 0.000 0.000) 0.958 4.789 ( 0.291 0.000 0.000) 0.291 4.845 ( -4.056 0.000 0.000) 4.056 4.859 ( -3.140 0.000 0.000) 3.140 4.895 ( 0.614 0.000 0.000) 0.614 4.933 ( 4.808 0.000 0.000) 4.808 4.939 ( 3.576 0.000 0.000) 3.576 4.949 ( -6.282 0.000 0.000) 6.282 5.136 ( 5.792 0.000 0.000) 5.792 5.161 ( -7.821 0.000 0.000) 7.821 5.174 ( -2.121 0.000 0.000) 2.121 5.276 ( -9.648 0.000 0.000) 9.648 5.318 ( -3.005 0.000 0.000) 3.005 5.417 ( -4.417 0.000 0.000) 4.417 5.442 ( 3.794 0.000 0.000) 3.794 5.538 ( -4.049 0.000 0.000) 4.049 5.556 ( -0.372 0.000 0.000) 0.372 5.810 ( -1.308 0.000 0.000) 1.308 5.915 ( -9.446 0.000 0.000) 9.446 5.923 ( 1.573 0.000 0.000) 1.573 6.016 ( -2.276 0.000 0.000) 2.276 6.056 ( -8.956 0.000 0.000) 8.956 6.076 ( 6.686 0.000 0.000) 6.686 6.141 ( 0.570 0.000 0.000) 0.570 6.165 ( -1.792 0.000 0.000) 1.792 6.262 ( 4.474 0.000 0.000) 4.474 6.388 ( 3.611 0.000 0.000) 3.611 6.437 ( -5.459 0.000 0.000) 5.459 6.494 ( 4.326 0.000 0.000) 4.326 6.565 ( -5.344 0.000 0.000) 5.344 6.589 ( 2.794 0.000 0.000) 2.794 6.646 ( -15.446 0.000 0.000) 15.446 6.846 ( 0.080 0.000 0.000) 0.080 6.859 ( 5.432 0.000 0.000) 5.432 6.930 ( -1.918 0.000 0.000) 1.918 6.997 ( 0.410 0.000 0.000) 0.410 7.149 ( -4.004 0.000 0.000) 4.004 7.188 ( 6.714 0.000 0.000) 6.714 7.198 ( -6.519 0.000 0.000) 6.519 7.290 ( 1.027 0.000 0.000) 1.027 7.493 ( -2.618 0.000 0.000) 2.618 7.520 ( -4.820 0.000 0.000) 4.820 7.532 ( -1.501 0.000 0.000) 1.501 7.601 ( 1.486 0.000 0.000) 1.486 7.684 ( -8.898 0.000 0.000) 8.898 7.762 ( 5.541 0.000 0.000) 5.541 7.766 ( 0.455 0.000 0.000) 0.455 7.901 ( 4.131 0.000 0.000) 4.131 7.932 ( -9.032 0.000 0.000) 9.032 7.988 ( -0.472 0.000 0.000) 0.472 8.086 ( 3.224 0.000 0.000) 3.224 8.124 ( 1.543 0.000 0.000) 1.543 8.261 ( 2.713 0.000 0.000) 2.713 8.462 ( 9.501 0.000 0.000) 9.501 8.621 ( -1.887 0.000 0.000) 1.887 8.694 ( 6.356 0.000 0.000) 6.356 8.701 ( -1.069 0.000 0.000) 1.069 8.870 ( 5.404 0.000 0.000) 5.404 9.052 ( -7.998 0.000 0.000) 7.998 9.132 ( 3.118 0.000 0.000) 3.118 9.382 ( -2.267 0.000 0.000) 2.267 9.560 ( -8.291 0.000 0.000) 8.291 10.699 ( 2.038 0.000 0.000) 2.038 10.815 ( 8.660 0.000 0.000) 8.660 10.845 ( -1.220 0.000 0.000) 1.220 10.887 ( 7.084 0.000 0.000) 7.084 10.949 ( 5.266 0.000 0.000) 5.266 11.202 ( -6.476 0.000 0.000) 6.476 11.286 ( 7.454 0.000 0.000) 7.454 11.318 ( 9.093 0.000 0.000) 9.093 11.547 ( -2.821 0.000 0.000) 2.821 11.706 ( 11.237 0.000 0.000) 11.237 11.979 ( -11.003 0.000 0.000) 11.003 12.083 ( -1.775 0.000 0.000) 1.775 12.200 ( 1.761 0.000 0.000) 1.761 12.432 ( -9.562 0.000 0.000) 9.562 12.604 ( 5.793 0.000 0.000) 5.793 12.649 ( -2.861 0.000 0.000) 2.861 12.737 ( -2.371 0.000 0.000) 2.371 12.877 ( 6.808 0.000 0.000) 6.808 12.946 ( -1.610 0.000 0.000) 1.610 12.986 ( -5.860 0.000 0.000) 5.860 13.005 ( -3.854 0.000 0.000) 3.854 13.024 ( 0.628 0.000 0.000) 0.628 13.037 ( -2.225 0.000 0.000) 2.225 13.272 ( -11.717 0.000 0.000) 11.717 13.465 ( 2.136 0.000 0.000) 2.136 13.671 ( 6.826 0.000 0.000) 6.826 13.980 ( 3.323 0.000 0.000) 3.323 14.064 ( 8.950 0.000 0.000) 8.950 14.168 ( 3.000 0.000 0.000) 3.000 14.454 ( -1.460 0.000 0.000) 1.460 14.474 ( -1.413 0.000 0.000) 1.413 14.601 ( 1.340 0.000 0.000) 1.340 19.329 ( -0.029 0.000 0.000) 0.029 19.373 ( 0.318 0.000 0.000) 0.318 19.410 ( -1.909 0.000 0.000) 1.909 19.426 ( -0.999 0.000 0.000) 0.999 19.470 ( -1.321 0.000 0.000) 1.321 19.499 ( -2.770 0.000 0.000) 2.770 19.546 ( -2.442 0.000 0.000) 2.442 19.628 ( -5.357 0.000 0.000) 5.357 19.762 ( 2.718 0.000 0.000) 2.718 19.805 ( 1.003 0.000 0.000) 1.003 19.862 ( 3.094 0.000 0.000) 3.094 19.914 ( -1.291 0.000 0.000) 1.291 19.919 ( -1.194 0.000 0.000) 1.194 19.947 ( -0.923 0.000 0.000) 0.923 19.991 ( -0.735 0.000 0.000) 0.735 20.029 ( -0.676 0.000 0.000) 0.676 21.808 ( 6.320 0.000 0.000) 6.320 21.961 ( -0.611 0.000 0.000) 0.611 21.981 ( 5.564 0.000 0.000) 5.564 22.012 ( -0.161 0.000 0.000) 0.161 22.021 ( -5.124 0.000 0.000) 5.124 22.096 ( -0.402 0.000 0.000) 0.402 22.174 ( -2.162 0.000 0.000) 2.162 22.312 ( 2.391 0.000 0.000) 2.391 22.338 ( -1.269 0.000 0.000) 1.269 22.384 ( 0.505 0.000 0.000) 0.505 22.463 ( 2.383 0.000 0.000) 2.383 22.508 ( 3.544 0.000 0.000) 3.544 22.671 ( -0.826 0.000 0.000) 0.826 22.698 ( -0.566 0.000 0.000) 0.566 22.726 ( -1.615 0.000 0.000) 1.615 22.795 ( -2.467 0.000 0.000) 2.467 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -7.999 0.000 0.000) 7.999 1.292 ( 15.397 0.000 0.000) 15.397 1.519 ( -6.161 0.000 0.000) 6.161 1.636 ( -6.172 0.000 0.000) 6.172 1.691 ( 6.475 0.000 0.000) 6.475 1.740 ( 0.974 0.000 0.000) 0.974 1.908 ( 9.313 0.000 0.000) 9.313 1.972 ( 5.012 0.000 0.000) 5.012 2.025 ( -7.226 0.000 0.000) 7.226 2.100 ( -0.277 0.000 0.000) 0.277 2.123 ( 7.125 0.000 0.000) 7.125 2.123 ( -4.679 0.000 0.000) 4.679 2.170 ( -2.323 0.000 0.000) 2.323 2.385 ( -5.279 0.000 0.000) 5.279 2.431 ( -4.035 0.000 0.000) 4.035 2.432 ( 7.036 0.000 0.000) 7.036 2.508 ( -5.245 0.000 0.000) 5.245 2.586 ( -1.889 0.000 0.000) 1.889 2.679 ( 6.337 0.000 0.000) 6.337 2.727 ( -10.255 0.000 0.000) 10.255 2.813 ( -1.430 0.000 0.000) 1.430 2.820 ( -1.001 0.000 0.000) 1.001 2.894 ( 8.413 0.000 0.000) 8.413 2.988 ( 9.072 0.000 0.000) 9.072 2.994 ( -2.825 0.000 0.000) 2.825 3.028 ( 7.874 0.000 0.000) 7.874 3.053 ( 5.852 0.000 0.000) 5.852 3.108 ( -5.120 0.000 0.000) 5.120 3.145 ( -5.891 0.000 0.000) 5.891 3.163 ( 8.720 0.000 0.000) 8.720 3.215 ( 5.264 0.000 0.000) 5.264 3.300 ( 8.513 0.000 0.000) 8.513 3.324 ( 5.633 0.000 0.000) 5.633 3.395 ( 2.930 0.000 0.000) 2.930 3.416 ( 3.730 0.000 0.000) 3.730 3.451 ( 4.050 0.000 0.000) 4.050 3.492 ( -0.132 0.000 0.000) 0.132 3.507 ( 5.105 0.000 0.000) 5.105 3.512 ( -4.550 0.000 0.000) 4.550 3.618 ( 5.654 0.000 0.000) 5.654 3.646 ( -1.612 0.000 0.000) 1.612 3.653 ( 5.226 0.000 0.000) 5.226 3.746 ( 1.006 0.000 0.000) 1.006 3.751 ( 8.129 0.000 0.000) 8.129 3.792 ( 8.861 0.000 0.000) 8.861 3.856 ( 2.219 0.000 0.000) 2.219 3.900 ( 0.578 0.000 0.000) 0.578 3.951 ( -5.587 0.000 0.000) 5.587 3.976 ( -5.178 0.000 0.000) 5.178 4.012 ( -0.758 0.000 0.000) 0.758 4.029 ( 1.476 0.000 0.000) 1.476 4.055 ( -4.212 0.000 0.000) 4.212 4.080 ( 1.697 0.000 0.000) 1.697 4.092 ( 0.875 0.000 0.000) 0.875 4.184 ( -5.469 0.000 0.000) 5.469 4.220 ( 7.525 0.000 0.000) 7.525 4.292 ( -2.938 0.000 0.000) 2.938 4.298 ( -1.498 0.000 0.000) 1.498 4.347 ( 3.884 0.000 0.000) 3.884 4.385 ( 1.928 0.000 0.000) 1.928 4.412 ( 5.611 0.000 0.000) 5.611 4.461 ( 2.790 0.000 0.000) 2.790 4.571 ( 2.692 0.000 0.000) 2.692 4.635 ( -11.194 0.000 0.000) 11.194 4.675 ( 5.621 0.000 0.000) 5.621 4.682 ( 4.147 0.000 0.000) 4.147 4.715 ( 8.223 0.000 0.000) 8.223 4.782 ( 0.870 0.000 0.000) 0.870 4.811 ( 0.626 0.000 0.000) 0.626 4.866 ( 0.746 0.000 0.000) 0.746 4.934 ( 12.565 0.000 0.000) 12.565 4.979 ( 6.617 0.000 0.000) 6.617 4.979 ( 0.581 0.000 0.000) 0.581 5.000 ( -1.312 0.000 0.000) 1.312 5.059 ( -1.460 0.000 0.000) 1.460 5.128 ( -4.897 0.000 0.000) 4.897 5.147 ( -3.515 0.000 0.000) 3.515 5.193 ( -7.061 0.000 0.000) 7.061 5.215 ( 0.881 0.000 0.000) 0.881 5.341 ( 1.530 0.000 0.000) 1.530 5.457 ( -5.305 0.000 0.000) 5.305 5.471 ( -6.771 0.000 0.000) 6.771 5.475 ( -1.773 0.000 0.000) 1.773 5.685 ( -8.974 0.000 0.000) 8.974 5.780 ( -1.676 0.000 0.000) 1.676 5.894 ( -9.408 0.000 0.000) 9.408 6.000 ( 2.787 0.000 0.000) 2.787 6.004 ( -11.272 0.000 0.000) 11.272 6.054 ( 5.308 0.000 0.000) 5.308 6.104 ( -4.073 0.000 0.000) 4.073 6.201 ( 5.423 0.000 0.000) 5.423 6.224 ( -11.662 0.000 0.000) 11.662 6.393 ( 4.410 0.000 0.000) 4.410 6.397 ( -6.233 0.000 0.000) 6.233 6.412 ( -2.584 0.000 0.000) 2.584 6.476 ( -0.877 0.000 0.000) 0.877 6.569 ( -2.223 0.000 0.000) 2.223 6.617 ( 0.726 0.000 0.000) 0.726 6.790 ( -10.262 0.000 0.000) 10.262 6.851 ( 2.361 0.000 0.000) 2.361 6.852 ( -5.768 0.000 0.000) 5.768 7.032 ( -6.923 0.000 0.000) 6.923 7.114 ( 8.771 0.000 0.000) 8.771 7.152 ( -0.973 0.000 0.000) 0.973 7.298 ( 2.700 0.000 0.000) 2.700 7.308 ( 2.934 0.000 0.000) 2.934 7.384 ( -6.243 0.000 0.000) 6.243 7.458 ( -1.206 0.000 0.000) 1.206 7.518 ( -6.274 0.000 0.000) 6.274 7.524 ( 1.640 0.000 0.000) 1.640 7.593 ( -2.000 0.000 0.000) 2.000 7.749 ( -1.970 0.000 0.000) 1.970 7.846 ( -0.369 0.000 0.000) 0.369 7.871 ( 5.395 0.000 0.000) 5.395 7.958 ( 1.101 0.000 0.000) 1.101 8.010 ( 1.321 0.000 0.000) 1.321 8.176 ( 3.712 0.000 0.000) 3.712 8.219 ( 8.198 0.000 0.000) 8.198 8.317 ( 3.592 0.000 0.000) 3.592 8.512 ( -3.875 0.000 0.000) 3.875 8.548 ( -4.916 0.000 0.000) 4.916 8.778 ( 7.860 0.000 0.000) 7.860 8.851 ( 8.815 0.000 0.000) 8.815 8.877 ( -9.544 0.000 0.000) 9.544 8.956 ( 3.070 0.000 0.000) 3.070 9.180 ( 1.729 0.000 0.000) 1.729 9.309 ( -4.917 0.000 0.000) 4.917 9.404 ( -6.989 0.000 0.000) 6.989 10.731 ( 1.071 0.000 0.000) 1.071 10.811 ( -1.917 0.000 0.000) 1.917 10.938 ( 3.322 0.000 0.000) 3.322 11.044 ( 8.618 0.000 0.000) 8.618 11.084 ( -4.827 0.000 0.000) 4.827 11.100 ( 9.542 0.000 0.000) 9.542 11.467 ( 10.400 0.000 0.000) 10.400 11.481 ( 5.157 0.000 0.000) 5.157 11.489 ( -3.100 0.000 0.000) 3.100 11.779 ( -7.234 0.000 0.000) 7.234 11.948 ( 12.337 0.000 0.000) 12.337 12.001 ( -5.218 0.000 0.000) 5.218 12.210 ( -12.245 0.000 0.000) 12.245 12.309 ( 8.006 0.000 0.000) 8.006 12.549 ( -6.766 0.000 0.000) 6.766 12.717 ( 4.187 0.000 0.000) 4.187 12.726 ( 1.039 0.000 0.000) 1.039 12.887 ( -3.418 0.000 0.000) 3.418 12.894 ( -3.499 0.000 0.000) 3.499 12.945 ( 0.470 0.000 0.000) 0.470 12.974 ( -7.793 0.000 0.000) 7.793 12.995 ( 1.199 0.000 0.000) 1.199 13.022 ( 0.528 0.000 0.000) 0.528 13.077 ( -4.435 0.000 0.000) 4.435 13.592 ( 10.574 0.000 0.000) 10.574 13.786 ( 4.485 0.000 0.000) 4.485 13.978 ( -2.519 0.000 0.000) 2.519 14.178 ( 1.272 0.000 0.000) 1.272 14.262 ( 5.696 0.000 0.000) 5.696 14.425 ( -2.609 0.000 0.000) 2.609 14.428 ( -0.969 0.000 0.000) 0.969 14.584 ( -2.869 0.000 0.000) 2.869 19.336 ( 0.636 0.000 0.000) 0.636 19.371 ( -0.384 0.000 0.000) 0.384 19.377 ( -1.248 0.000 0.000) 1.248 19.407 ( -0.592 0.000 0.000) 0.592 19.441 ( -2.875 0.000 0.000) 2.875 19.441 ( -1.382 0.000 0.000) 1.382 19.491 ( -2.964 0.000 0.000) 2.964 19.526 ( -4.574 0.000 0.000) 4.574 19.811 ( 2.208 0.000 0.000) 2.208 19.817 ( 0.658 0.000 0.000) 0.658 19.887 ( -1.360 0.000 0.000) 1.360 19.921 ( 2.532 0.000 0.000) 2.532 19.922 ( 0.920 0.000 0.000) 0.920 19.924 ( -1.465 0.000 0.000) 1.465 19.975 ( -0.832 0.000 0.000) 0.832 20.009 ( -1.161 0.000 0.000) 1.161 21.917 ( 4.146 0.000 0.000) 4.146 21.921 ( -1.834 0.000 0.000) 1.834 21.932 ( -3.324 0.000 0.000) 3.324 22.043 ( 3.522 0.000 0.000) 3.522 22.109 ( 1.528 0.000 0.000) 1.528 22.117 ( 5.671 0.000 0.000) 5.671 22.121 ( -3.099 0.000 0.000) 3.099 22.299 ( -2.622 0.000 0.000) 2.622 22.383 ( 4.615 0.000 0.000) 4.615 22.404 ( 1.955 0.000 0.000) 1.955 22.515 ( 2.762 0.000 0.000) 2.762 22.580 ( 3.500 0.000 0.000) 3.500 22.650 ( -1.334 0.000 0.000) 1.334 22.675 ( -2.264 0.000 0.000) 2.264 22.678 ( -3.177 0.000 0.000) 3.177 22.738 ( -2.799 0.000 0.000) 2.799 ======================= Grid point 4 (5/30) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 6.430 0.000 0.000) 6.430 1.399 ( -6.859 0.000 0.000) 6.859 1.487 ( 3.654 0.000 0.000) 3.654 1.615 ( 3.640 0.000 0.000) 3.640 1.664 ( -11.410 0.000 0.000) 11.410 1.804 ( 6.869 0.000 0.000) 6.869 1.806 ( -12.167 0.000 0.000) 12.167 1.814 ( 5.274 0.000 0.000) 5.274 2.000 ( -4.805 0.000 0.000) 4.805 2.028 ( -6.119 0.000 0.000) 6.119 2.209 ( 6.027 0.000 0.000) 6.027 2.229 ( 3.920 0.000 0.000) 3.920 2.313 ( -4.608 0.000 0.000) 4.608 2.348 ( -5.155 0.000 0.000) 5.155 2.387 ( 3.333 0.000 0.000) 3.333 2.453 ( 19.959 0.000 0.000) 19.959 2.506 ( -9.574 0.000 0.000) 9.574 2.583 ( 2.202 0.000 0.000) 2.202 2.622 ( 2.227 0.000 0.000) 2.227 2.730 ( -4.010 0.000 0.000) 4.010 2.788 ( 1.156 0.000 0.000) 1.156 2.843 ( 3.323 0.000 0.000) 3.323 2.872 ( -6.930 0.000 0.000) 6.930 2.924 ( -3.199 0.000 0.000) 3.199 2.986 ( 0.644 0.000 0.000) 0.644 3.052 ( -6.065 0.000 0.000) 6.065 3.084 ( 5.462 0.000 0.000) 5.462 3.107 ( 3.019 0.000 0.000) 3.019 3.181 ( 0.720 0.000 0.000) 0.720 3.254 ( -6.304 0.000 0.000) 6.304 3.332 ( 2.364 0.000 0.000) 2.364 3.339 ( 4.009 0.000 0.000) 4.009 3.364 ( 0.743 0.000 0.000) 0.743 3.366 ( -2.528 0.000 0.000) 2.528 3.427 ( 1.204 0.000 0.000) 1.204 3.460 ( 1.011 0.000 0.000) 1.011 3.474 ( 0.816 0.000 0.000) 0.816 3.508 ( -4.947 0.000 0.000) 4.947 3.641 ( 0.293 0.000 0.000) 0.293 3.644 ( -0.745 0.000 0.000) 0.745 3.673 ( 10.278 0.000 0.000) 10.278 3.776 ( 3.411 0.000 0.000) 3.411 3.780 ( -3.721 0.000 0.000) 3.721 3.802 ( -1.994 0.000 0.000) 1.994 3.832 ( 3.516 0.000 0.000) 3.516 3.863 ( -3.088 0.000 0.000) 3.088 3.946 ( -0.889 0.000 0.000) 0.889 3.966 ( -3.730 0.000 0.000) 3.730 3.977 ( 5.871 0.000 0.000) 5.871 3.979 ( 2.545 0.000 0.000) 2.545 4.016 ( 3.382 0.000 0.000) 3.382 4.083 ( 1.695 0.000 0.000) 1.695 4.085 ( -2.410 0.000 0.000) 2.410 4.154 ( 3.303 0.000 0.000) 3.303 4.190 ( -5.953 0.000 0.000) 5.953 4.213 ( 11.069 0.000 0.000) 11.069 4.252 ( -3.610 0.000 0.000) 3.610 4.374 ( -11.295 0.000 0.000) 11.295 4.394 ( 3.457 0.000 0.000) 3.457 4.408 ( 1.009 0.000 0.000) 1.009 4.467 ( 9.506 0.000 0.000) 9.506 4.551 ( 9.876 0.000 0.000) 9.876 4.653 ( 12.493 0.000 0.000) 12.493 4.719 ( 0.886 0.000 0.000) 0.886 4.740 ( 11.408 0.000 0.000) 11.408 4.742 ( -9.593 0.000 0.000) 9.593 4.806 ( -4.543 0.000 0.000) 4.543 4.815 ( 9.427 0.000 0.000) 9.427 4.831 ( -9.678 0.000 0.000) 9.678 4.855 ( 5.609 0.000 0.000) 5.609 4.982 ( 9.801 0.000 0.000) 9.801 4.996 ( -5.174 0.000 0.000) 5.174 5.017 ( -0.036 0.000 0.000) 0.036 5.036 ( -2.037 0.000 0.000) 2.037 5.039 ( -2.512 0.000 0.000) 2.512 5.152 ( 9.934 0.000 0.000) 9.934 5.153 ( -3.494 0.000 0.000) 3.494 5.178 ( 4.935 0.000 0.000) 4.935 5.204 ( -2.330 0.000 0.000) 2.330 5.271 ( -6.118 0.000 0.000) 6.118 5.341 ( -4.648 0.000 0.000) 4.648 5.463 ( 6.946 0.000 0.000) 6.946 5.478 ( -15.450 0.000 0.000) 15.450 5.492 ( 3.082 0.000 0.000) 3.082 5.756 ( -0.695 0.000 0.000) 0.695 5.758 ( -1.731 0.000 0.000) 1.731 5.778 ( -3.428 0.000 0.000) 3.428 5.907 ( -12.942 0.000 0.000) 12.942 6.080 ( -1.631 0.000 0.000) 1.631 6.101 ( 1.407 0.000 0.000) 1.407 6.175 ( 5.854 0.000 0.000) 5.854 6.284 ( -5.344 0.000 0.000) 5.344 6.307 ( 6.054 0.000 0.000) 6.054 6.308 ( -2.226 0.000 0.000) 2.226 6.407 ( -5.353 0.000 0.000) 5.353 6.455 ( -7.850 0.000 0.000) 7.850 6.517 ( 3.157 0.000 0.000) 3.157 6.591 ( -6.177 0.000 0.000) 6.177 6.648 ( 2.682 0.000 0.000) 2.682 6.729 ( -5.457 0.000 0.000) 5.457 6.963 ( 8.348 0.000 0.000) 8.348 6.992 ( 2.178 0.000 0.000) 2.178 7.071 ( -4.923 0.000 0.000) 4.923 7.159 ( -10.463 0.000 0.000) 10.463 7.290 ( 7.919 0.000 0.000) 7.919 7.379 ( 3.269 0.000 0.000) 3.269 7.403 ( -1.831 0.000 0.000) 1.831 7.427 ( -1.918 0.000 0.000) 1.918 7.457 ( 1.947 0.000 0.000) 1.947 7.531 ( -3.823 0.000 0.000) 3.823 7.591 ( 4.671 0.000 0.000) 4.671 7.686 ( -4.255 0.000 0.000) 4.255 7.879 ( 3.059 0.000 0.000) 3.059 7.942 ( -2.492 0.000 0.000) 2.492 7.969 ( 3.891 0.000 0.000) 3.891 8.017 ( -0.885 0.000 0.000) 0.885 8.273 ( 5.802 0.000 0.000) 5.802 8.344 ( 4.579 0.000 0.000) 4.579 8.399 ( -6.470 0.000 0.000) 6.470 8.442 ( -5.283 0.000 0.000) 5.283 8.458 ( 10.062 0.000 0.000) 10.062 8.672 ( -10.711 0.000 0.000) 10.711 8.921 ( 5.466 0.000 0.000) 5.466 8.984 ( -0.697 0.000 0.000) 0.697 9.029 ( 8.638 0.000 0.000) 8.638 9.188 ( -7.055 0.000 0.000) 7.055 9.215 ( 2.281 0.000 0.000) 2.281 9.285 ( -4.746 0.000 0.000) 4.746 10.749 ( 0.962 0.000 0.000) 0.962 10.774 ( -1.627 0.000 0.000) 1.627 10.979 ( 1.409 0.000 0.000) 1.409 11.013 ( -2.345 0.000 0.000) 2.345 11.230 ( 9.825 0.000 0.000) 9.825 11.284 ( 8.070 0.000 0.000) 8.070 11.413 ( -4.802 0.000 0.000) 4.802 11.425 ( -8.774 0.000 0.000) 8.774 11.697 ( 12.317 0.000 0.000) 12.317 11.779 ( 5.201 0.000 0.000) 5.201 11.892 ( -5.567 0.000 0.000) 5.567 11.953 ( -13.056 0.000 0.000) 13.056 12.186 ( 11.122 0.000 0.000) 11.122 12.389 ( -9.076 0.000 0.000) 9.076 12.495 ( 10.105 0.000 0.000) 10.105 12.694 ( -8.107 0.000 0.000) 8.107 12.765 ( 2.521 0.000 0.000) 2.521 12.821 ( -3.813 0.000 0.000) 3.813 12.838 ( -1.359 0.000 0.000) 1.359 12.839 ( -1.487 0.000 0.000) 1.487 12.963 ( 1.225 0.000 0.000) 1.225 12.990 ( -1.220 0.000 0.000) 1.220 13.044 ( 1.169 0.000 0.000) 1.169 13.054 ( 0.023 0.000 0.000) 0.023 13.846 ( 13.416 0.000 0.000) 13.416 13.856 ( 2.860 0.000 0.000) 2.860 13.915 ( -3.210 0.000 0.000) 3.210 14.087 ( -9.536 0.000 0.000) 9.536 14.380 ( 6.025 0.000 0.000) 6.025 14.405 ( 0.271 0.000 0.000) 0.271 14.414 ( -0.516 0.000 0.000) 0.516 14.497 ( -5.393 0.000 0.000) 5.393 19.354 ( 1.254 0.000 0.000) 1.254 19.362 ( -0.284 0.000 0.000) 0.284 19.363 ( -0.276 0.000 0.000) 0.276 19.389 ( -2.204 0.000 0.000) 2.204 19.410 ( 1.049 0.000 0.000) 1.049 19.423 ( -0.209 0.000 0.000) 0.209 19.439 ( -1.845 0.000 0.000) 1.845 19.450 ( -2.927 0.000 0.000) 2.927 19.836 ( 1.172 0.000 0.000) 1.172 19.852 ( 1.935 0.000 0.000) 1.935 19.861 ( -1.271 0.000 0.000) 1.271 19.890 ( -1.816 0.000 0.000) 1.816 19.941 ( 0.913 0.000 0.000) 0.913 19.958 ( -0.827 0.000 0.000) 0.827 19.961 ( 1.517 0.000 0.000) 1.517 19.986 ( -1.125 0.000 0.000) 1.125 21.891 ( -0.808 0.000 0.000) 0.808 21.893 ( -0.865 0.000 0.000) 0.865 21.985 ( 3.198 0.000 0.000) 3.198 22.053 ( -3.505 0.000 0.000) 3.505 22.137 ( 5.102 0.000 0.000) 5.102 22.149 ( 2.140 0.000 0.000) 2.140 22.176 ( 0.200 0.000 0.000) 0.200 22.231 ( -4.144 0.000 0.000) 4.144 22.480 ( 5.405 0.000 0.000) 5.405 22.489 ( 5.623 0.000 0.000) 5.623 22.570 ( 2.627 0.000 0.000) 2.627 22.595 ( -5.382 0.000 0.000) 5.382 22.596 ( -4.789 0.000 0.000) 4.789 22.618 ( -2.091 0.000 0.000) 2.091 22.644 ( 2.795 0.000 0.000) 2.795 22.692 ( -2.079 0.000 0.000) 2.079 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 0.000 23.286 0.000) 23.286 0.596 ( 0.000 32.452 0.000) 32.452 0.954 ( 0.000 50.591 0.000) 50.591 1.496 ( 0.000 -5.911 0.000) 5.911 1.501 ( 0.000 0.454 0.000) 0.454 1.558 ( 0.000 1.664 0.000) 1.664 1.764 ( 0.000 2.605 0.000) 2.605 1.781 ( 0.000 -12.299 0.000) 12.299 1.783 ( 0.000 -7.057 0.000) 7.057 1.873 ( 0.000 -6.961 0.000) 6.961 1.902 ( 0.000 -2.689 0.000) 2.689 2.012 ( 0.000 1.532 0.000) 1.532 2.075 ( 0.000 1.277 0.000) 1.277 2.108 ( 0.000 -9.756 0.000) 9.756 2.297 ( 0.000 6.244 0.000) 6.244 2.300 ( 0.000 9.787 0.000) 9.787 2.446 ( 0.000 1.322 0.000) 1.322 2.460 ( 0.000 2.324 0.000) 2.324 2.460 ( 0.000 7.445 0.000) 7.445 2.514 ( 0.000 2.715 0.000) 2.715 2.671 ( 0.000 -9.232 0.000) 9.232 2.723 ( 0.000 3.218 0.000) 3.218 2.737 ( 0.000 -3.504 0.000) 3.504 2.810 ( 0.000 -5.579 0.000) 5.579 2.829 ( 0.000 -4.042 0.000) 4.042 3.018 ( 0.000 4.112 0.000) 4.112 3.023 ( 0.000 3.906 0.000) 3.906 3.077 ( 0.000 15.210 0.000) 15.210 3.088 ( 0.000 1.226 0.000) 1.226 3.151 ( 0.000 -2.347 0.000) 2.347 3.153 ( 0.000 3.875 0.000) 3.875 3.187 ( 0.000 -8.716 0.000) 8.716 3.260 ( 0.000 4.930 0.000) 4.930 3.341 ( 0.000 7.431 0.000) 7.431 3.381 ( 0.000 -5.941 0.000) 5.941 3.382 ( 0.000 15.315 0.000) 15.315 3.407 ( 0.000 14.700 0.000) 14.700 3.422 ( 0.000 9.973 0.000) 9.973 3.432 ( 0.000 4.667 0.000) 4.667 3.610 ( 0.000 9.760 0.000) 9.760 3.660 ( 0.000 -2.586 0.000) 2.586 3.752 ( 0.000 -10.442 0.000) 10.442 3.793 ( 0.000 -2.300 0.000) 2.300 3.861 ( 0.000 -5.451 0.000) 5.451 3.865 ( 0.000 1.341 0.000) 1.341 3.928 ( 0.000 -10.942 0.000) 10.942 3.934 ( 0.000 1.727 0.000) 1.727 3.954 ( 0.000 -8.872 0.000) 8.872 3.970 ( 0.000 3.838 0.000) 3.838 3.986 ( 0.000 -6.377 0.000) 6.377 4.032 ( 0.000 -2.606 0.000) 2.606 4.111 ( 0.000 -1.727 0.000) 1.727 4.120 ( 0.000 2.461 0.000) 2.461 4.174 ( 0.000 4.450 0.000) 4.450 4.210 ( 0.000 -4.737 0.000) 4.737 4.279 ( 0.000 0.547 0.000) 0.547 4.287 ( 0.000 -0.653 0.000) 0.653 4.308 ( 0.000 -11.909 0.000) 11.909 4.402 ( 0.000 -10.671 0.000) 10.671 4.424 ( 0.000 1.934 0.000) 1.934 4.459 ( 0.000 1.108 0.000) 1.108 4.484 ( 0.000 0.242 0.000) 0.242 4.497 ( 0.000 -3.178 0.000) 3.178 4.552 ( 0.000 4.855 0.000) 4.855 4.622 ( 0.000 -2.120 0.000) 2.120 4.635 ( 0.000 0.780 0.000) 0.780 4.642 ( 0.000 -0.201 0.000) 0.201 4.674 ( 0.000 -5.464 0.000) 5.464 4.726 ( 0.000 -4.451 0.000) 4.451 4.737 ( 0.000 -3.905 0.000) 3.905 4.803 ( 0.000 -8.028 0.000) 8.028 4.852 ( 0.000 1.996 0.000) 1.996 5.016 ( 0.000 -3.982 0.000) 3.982 5.029 ( 0.000 -0.410 0.000) 0.410 5.147 ( 0.000 -7.531 0.000) 7.531 5.203 ( 0.000 1.946 0.000) 1.946 5.305 ( 0.000 -3.784 0.000) 3.784 5.397 ( 0.000 -15.929 0.000) 15.929 5.410 ( 0.000 3.032 0.000) 3.032 5.411 ( 0.000 1.992 0.000) 1.992 5.453 ( 0.000 -0.595 0.000) 0.595 5.501 ( 0.000 4.606 0.000) 4.606 5.634 ( 0.000 -0.426 0.000) 0.426 5.833 ( 0.000 -10.385 0.000) 10.385 5.883 ( 0.000 -2.657 0.000) 2.657 5.884 ( 0.000 1.129 0.000) 1.129 5.963 ( 0.000 -5.400 0.000) 5.400 5.967 ( 0.000 0.249 0.000) 0.249 6.038 ( 0.000 -2.513 0.000) 2.513 6.114 ( 0.000 -6.486 0.000) 6.486 6.234 ( 0.000 2.972 0.000) 2.972 6.301 ( 0.000 9.377 0.000) 9.377 6.372 ( 0.000 9.825 0.000) 9.825 6.427 ( 0.000 13.158 0.000) 13.158 6.506 ( 0.000 2.650 0.000) 2.650 6.635 ( 0.000 16.672 0.000) 16.672 6.743 ( 0.000 8.169 0.000) 8.169 6.799 ( 0.000 -1.931 0.000) 1.931 6.891 ( 0.000 6.822 0.000) 6.822 6.911 ( 0.000 1.061 0.000) 1.061 6.961 ( 0.000 -0.016 0.000) 0.016 7.169 ( 0.000 -2.798 0.000) 2.798 7.245 ( 0.000 -1.033 0.000) 1.033 7.260 ( 0.000 -2.027 0.000) 2.027 7.319 ( 0.000 2.639 0.000) 2.639 7.340 ( 0.000 9.293 0.000) 9.293 7.342 ( 0.000 0.640 0.000) 0.640 7.432 ( 0.000 -2.891 0.000) 2.891 7.492 ( 0.000 -4.552 0.000) 4.552 7.624 ( 0.000 8.008 0.000) 8.008 7.687 ( 0.000 5.522 0.000) 5.522 7.749 ( 0.000 -4.747 0.000) 4.747 7.862 ( 0.000 -7.217 0.000) 7.217 7.893 ( 0.000 -5.053 0.000) 5.053 8.050 ( 0.000 -7.277 0.000) 7.277 8.153 ( 0.000 2.231 0.000) 2.231 8.212 ( 0.000 2.208 0.000) 2.208 8.240 ( 0.000 2.802 0.000) 2.802 8.295 ( 0.000 0.084 0.000) 0.084 8.319 ( 0.000 -8.875 0.000) 8.875 8.466 ( 0.000 -8.700 0.000) 8.700 8.523 ( 0.000 -4.234 0.000) 4.234 8.748 ( 0.000 7.450 0.000) 7.450 8.822 ( 0.000 4.974 0.000) 4.974 8.949 ( 0.000 -0.443 0.000) 0.443 9.010 ( 0.000 -1.558 0.000) 1.558 9.366 ( 0.000 3.660 0.000) 3.660 9.815 ( 0.000 -9.441 0.000) 9.441 10.609 ( 0.000 2.363 0.000) 2.363 10.653 ( 0.000 0.914 0.000) 0.914 10.682 ( 0.000 -0.460 0.000) 0.460 10.701 ( 0.000 -0.278 0.000) 0.278 10.900 ( 0.000 3.842 0.000) 3.842 11.071 ( 0.000 -1.846 0.000) 1.846 11.170 ( 0.000 3.456 0.000) 3.456 11.397 ( 0.000 2.498 0.000) 2.498 11.414 ( 0.000 -3.378 0.000) 3.378 11.596 ( 0.000 -2.646 0.000) 2.646 12.071 ( 0.000 0.149 0.000) 0.149 12.208 ( 0.000 -3.052 0.000) 3.052 12.316 ( 0.000 0.672 0.000) 0.672 12.493 ( 0.000 -5.847 0.000) 5.847 12.626 ( 0.000 -0.688 0.000) 0.688 12.650 ( 0.000 -0.979 0.000) 0.979 12.708 ( 0.000 3.106 0.000) 3.106 12.894 ( 0.000 1.957 0.000) 1.957 12.895 ( 0.000 -2.632 0.000) 2.632 13.014 ( 0.000 -2.746 0.000) 2.746 13.187 ( 0.000 2.434 0.000) 2.434 13.209 ( 0.000 0.641 0.000) 0.641 13.481 ( 0.000 2.386 0.000) 2.386 13.522 ( 0.000 3.938 0.000) 3.938 13.626 ( 0.000 3.436 0.000) 3.436 13.667 ( 0.000 -1.061 0.000) 1.061 13.697 ( 0.000 -3.358 0.000) 3.358 13.745 ( 0.000 0.291 0.000) 0.291 13.947 ( 0.000 2.386 0.000) 2.386 14.108 ( 0.000 -1.517 0.000) 1.517 14.479 ( 0.000 1.245 0.000) 1.245 14.500 ( 0.000 1.125 0.000) 1.125 19.354 ( 0.000 0.683 0.000) 0.683 19.408 ( 0.000 -0.761 0.000) 0.761 19.469 ( 0.000 0.143 0.000) 0.143 19.474 ( 0.000 0.260 0.000) 0.260 19.475 ( 0.000 -0.080 0.000) 0.080 19.488 ( 0.000 -0.062 0.000) 0.062 19.593 ( 0.000 2.685 0.000) 2.685 19.696 ( 0.000 0.938 0.000) 0.938 19.742 ( 0.000 0.046 0.000) 0.046 19.753 ( 0.000 -1.704 0.000) 1.704 19.952 ( 0.000 0.700 0.000) 0.700 19.991 ( 0.000 -0.480 0.000) 0.480 19.998 ( 0.000 -0.210 0.000) 0.210 20.006 ( 0.000 0.580 0.000) 0.580 20.009 ( 0.000 -0.257 0.000) 0.257 20.014 ( 0.000 0.480 0.000) 0.480 21.691 ( 0.000 -0.167 0.000) 0.167 21.718 ( 0.000 -0.756 0.000) 0.756 21.813 ( 0.000 1.344 0.000) 1.344 21.996 ( 0.000 -3.264 0.000) 3.264 22.106 ( 0.000 0.453 0.000) 0.453 22.220 ( 0.000 -2.691 0.000) 2.691 22.232 ( 0.000 1.402 0.000) 1.402 22.290 ( 0.000 2.205 0.000) 2.205 22.337 ( 0.000 -1.780 0.000) 1.780 22.381 ( 0.000 0.321 0.000) 0.321 22.404 ( 0.000 -0.561 0.000) 0.561 22.408 ( 0.000 -1.274 0.000) 1.274 22.697 ( 0.000 0.792 0.000) 0.792 22.747 ( 0.000 -0.497 0.000) 0.497 22.805 ( 0.000 0.483 0.000) 0.483 22.834 ( 0.000 -0.234 0.000) 0.234 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.11 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 22.725 17.825 0.000) 28.882 0.906 ( 19.564 26.208 0.000) 32.705 1.275 ( 36.392 25.546 0.000) 44.463 1.534 ( 3.845 -2.174 0.000) 4.418 1.580 ( 1.544 -2.359 0.000) 2.819 1.734 ( -3.976 -9.834 0.000) 10.607 1.746 ( 7.683 -4.659 0.000) 8.985 1.824 ( 4.951 4.161 0.000) 6.467 1.861 ( 12.108 -9.511 0.000) 15.397 1.887 ( 1.994 -1.887 0.000) 2.745 1.988 ( 7.441 3.976 0.000) 8.437 2.095 ( 1.674 -5.104 0.000) 5.371 2.129 ( 19.897 -0.018 0.000) 19.897 2.228 ( 9.109 8.132 0.000) 12.211 2.292 ( -1.091 12.724 0.000) 12.771 2.380 ( -7.615 8.890 0.000) 11.706 2.390 ( 6.786 4.989 0.000) 8.423 2.465 ( 1.375 4.069 0.000) 4.295 2.539 ( 8.801 -0.232 0.000) 8.804 2.543 ( 2.507 0.732 0.000) 2.612 2.676 ( 6.066 -1.784 0.000) 6.323 2.700 ( -0.118 -6.243 0.000) 6.244 2.773 ( 0.377 -9.355 0.000) 9.363 2.794 ( -5.549 1.307 0.000) 5.701 2.826 ( 2.616 -1.968 0.000) 3.273 2.961 ( -3.566 1.571 0.000) 3.897 3.004 ( -2.470 3.129 0.000) 3.986 3.010 ( -6.478 3.172 0.000) 7.213 3.077 ( -4.975 2.571 0.000) 5.600 3.082 ( 5.435 -1.844 0.000) 5.739 3.175 ( -2.043 11.359 0.000) 11.541 3.193 ( 3.135 -2.403 0.000) 3.950 3.270 ( 2.744 -0.272 0.000) 2.757 3.356 ( 2.177 6.184 0.000) 6.556 3.366 ( 0.844 -2.513 0.000) 2.651 3.381 ( 6.069 7.738 0.000) 9.834 3.477 ( -1.656 -3.833 0.000) 4.175 3.497 ( -6.315 -2.208 0.000) 6.690 3.530 ( -0.823 8.667 0.000) 8.706 3.630 ( 0.338 6.071 0.000) 6.080 3.638 ( -8.477 0.255 0.000) 8.481 3.687 ( -7.688 3.793 0.000) 8.572 3.707 ( 7.060 8.832 0.000) 11.307 3.776 ( -1.611 0.311 0.000) 1.640 3.783 ( 3.651 -5.993 0.000) 7.017 3.798 ( -4.927 -0.786 0.000) 4.989 3.862 ( -0.884 -11.404 0.000) 11.438 3.917 ( -0.791 0.651 0.000) 1.025 4.009 ( 0.009 -3.592 0.000) 3.592 4.036 ( -5.866 -1.818 0.000) 6.141 4.077 ( 2.669 -0.110 0.000) 2.671 4.099 ( 3.335 -3.782 0.000) 5.042 4.170 ( -0.046 -0.975 0.000) 0.976 4.186 ( 1.862 3.298 0.000) 3.788 4.199 ( -3.008 2.279 0.000) 3.774 4.227 ( -0.313 -4.871 0.000) 4.881 4.305 ( -2.504 -4.575 0.000) 5.216 4.369 ( -3.502 1.642 0.000) 3.868 4.378 ( -0.419 -12.595 0.000) 12.602 4.394 ( -5.605 2.436 0.000) 6.112 4.454 ( 1.697 -6.746 0.000) 6.957 4.465 ( -3.698 2.150 0.000) 4.278 4.496 ( -4.451 1.560 0.000) 4.717 4.555 ( 4.087 5.147 0.000) 6.572 4.582 ( 2.517 -12.936 0.000) 13.179 4.599 ( -1.619 1.183 0.000) 2.005 4.708 ( -2.057 3.627 0.000) 4.170 4.730 ( 1.056 -4.557 0.000) 4.678 4.774 ( 5.758 -5.396 0.000) 7.891 4.786 ( 5.295 -8.242 0.000) 9.796 4.818 ( -2.013 -2.250 0.000) 3.019 4.823 ( 0.746 -6.548 0.000) 6.590 4.956 ( -5.638 0.123 0.000) 5.639 4.979 ( -0.593 -3.091 0.000) 3.148 5.139 ( -3.544 3.379 0.000) 4.897 5.196 ( 3.570 -6.852 0.000) 7.727 5.339 ( 1.133 2.859 0.000) 3.076 5.345 ( -4.010 -7.106 0.000) 8.159 5.366 ( -3.209 -2.087 0.000) 3.828 5.400 ( -4.309 0.844 0.000) 4.391 5.409 ( -1.002 -2.229 0.000) 2.444 5.531 ( 2.702 2.780 0.000) 3.877 5.602 ( -4.752 -0.551 0.000) 4.784 5.785 ( 0.399 -12.022 0.000) 12.029 5.843 ( -3.826 -1.711 0.000) 4.191 5.911 ( 1.038 -0.311 0.000) 1.084 5.963 ( 1.217 -2.700 0.000) 2.961 5.999 ( -3.429 -4.409 0.000) 5.585 6.059 ( 4.422 -4.789 0.000) 6.519 6.147 ( 1.983 -7.720 0.000) 7.971 6.238 ( 0.511 5.783 0.000) 5.806 6.273 ( -2.694 8.505 0.000) 8.922 6.418 ( 2.320 10.642 0.000) 10.892 6.474 ( -2.712 3.272 0.000) 4.250 6.527 ( 6.436 3.439 0.000) 7.297 6.636 ( 0.441 13.612 0.000) 13.619 6.744 ( -0.808 2.352 0.000) 2.487 6.800 ( -4.206 9.664 0.000) 10.540 6.810 ( 1.174 -1.588 0.000) 1.975 6.958 ( 3.089 3.491 0.000) 4.661 7.054 ( -8.130 4.276 0.000) 9.186 7.065 ( 7.212 0.888 0.000) 7.266 7.129 ( -11.143 5.107 0.000) 12.257 7.249 ( 0.073 -1.510 0.000) 1.512 7.271 ( -5.030 0.444 0.000) 5.050 7.318 ( -2.239 3.475 0.000) 4.134 7.434 ( 5.905 -0.442 0.000) 5.921 7.459 ( 2.157 -4.747 0.000) 5.215 7.553 ( 3.531 -1.394 0.000) 3.796 7.634 ( 0.727 5.183 0.000) 5.233 7.692 ( 1.141 3.753 0.000) 3.923 7.768 ( 2.415 -4.948 0.000) 5.506 7.821 ( -4.814 -4.128 0.000) 6.341 7.864 ( -0.709 5.188 0.000) 5.236 8.009 ( -3.472 -7.788 0.000) 8.527 8.069 ( -6.305 -0.766 0.000) 6.351 8.138 ( -3.616 0.227 0.000) 3.623 8.187 ( -5.147 3.391 0.000) 6.164 8.226 ( -0.863 2.195 0.000) 2.359 8.292 ( 0.750 2.687 0.000) 2.790 8.483 ( 1.854 -12.311 0.000) 12.450 8.559 ( 3.406 -4.217 0.000) 5.421 8.784 ( 0.556 5.854 0.000) 5.881 8.816 ( 5.367 6.254 0.000) 8.241 9.051 ( 3.485 -1.354 0.000) 3.739 9.150 ( 3.760 -5.423 0.000) 6.599 9.371 ( 0.272 1.128 0.000) 1.160 9.692 ( -8.601 -4.739 0.000) 9.820 10.672 ( 1.987 1.418 0.000) 2.441 10.673 ( 6.083 1.922 0.000) 6.379 10.755 ( 4.801 -0.716 0.000) 4.854 10.795 ( 6.499 -3.701 0.000) 7.479 10.911 ( 1.014 4.452 0.000) 4.566 11.122 ( 4.578 -2.393 0.000) 5.166 11.222 ( 5.032 3.623 0.000) 6.201 11.347 ( -4.676 2.690 0.000) 5.395 11.482 ( 6.387 -3.801 0.000) 7.433 11.570 ( -2.417 -3.028 0.000) 3.875 12.072 ( 0.234 -0.271 0.000) 0.358 12.191 ( -1.559 -2.961 0.000) 3.346 12.225 ( -8.679 2.601 0.000) 9.061 12.493 ( 0.422 -5.309 0.000) 5.325 12.579 ( -4.548 -0.087 0.000) 4.549 12.648 ( -0.668 -1.842 0.000) 1.959 12.693 ( 2.175 1.124 0.000) 2.448 12.842 ( -3.906 2.459 0.000) 4.616 12.922 ( 1.587 -4.116 0.000) 4.411 12.970 ( -3.235 -2.563 0.000) 4.128 13.128 ( -5.869 1.397 0.000) 6.033 13.135 ( -5.055 1.564 0.000) 5.292 13.296 ( -8.414 14.373 0.000) 16.655 13.522 ( -3.258 4.922 0.000) 5.902 13.542 ( -6.928 4.955 0.000) 8.517 13.562 ( 6.959 3.289 0.000) 7.697 13.823 ( 10.161 -3.688 0.000) 10.809 13.832 ( 6.588 -2.946 0.000) 7.216 14.127 ( 1.735 -0.728 0.000) 1.881 14.296 ( 9.362 -12.579 0.000) 15.681 14.492 ( 0.885 1.455 0.000) 1.703 14.545 ( 3.446 0.404 0.000) 3.469 19.348 ( -0.374 0.933 0.000) 1.005 19.406 ( -0.296 2.041 0.000) 2.062 19.430 ( -0.425 0.597 0.000) 0.732 19.455 ( -1.586 0.580 0.000) 1.688 19.485 ( -0.557 -0.346 0.000) 0.655 19.546 ( 1.620 -2.914 0.000) 3.334 19.570 ( -2.109 2.340 0.000) 3.150 19.712 ( -3.796 -1.552 0.000) 4.101 19.719 ( 1.981 0.813 0.000) 2.142 19.757 ( 1.890 -0.138 0.000) 1.895 19.893 ( -4.294 4.501 0.000) 6.221 19.946 ( -0.660 0.929 0.000) 1.140 19.962 ( -3.024 -0.467 0.000) 3.059 19.971 ( -1.010 0.535 0.000) 1.143 20.002 ( -0.494 -0.079 0.000) 0.500 20.027 ( 0.447 -0.246 0.000) 0.511 21.700 ( 3.984 0.936 0.000) 4.093 21.858 ( 4.292 0.880 0.000) 4.382 21.892 ( 6.500 -8.492 0.000) 10.694 21.987 ( -0.890 -2.249 0.000) 2.419 22.091 ( -1.435 0.010 0.000) 1.435 22.146 ( -5.288 -0.999 0.000) 5.381 22.220 ( -1.127 1.365 0.000) 1.770 22.304 ( 0.999 2.185 0.000) 2.403 22.332 ( -0.513 -1.922 0.000) 1.989 22.385 ( 0.406 0.475 0.000) 0.625 22.415 ( 1.185 -0.798 0.000) 1.429 22.430 ( 2.161 -1.527 0.000) 2.646 22.692 ( -0.488 0.801 0.000) 0.938 22.742 ( -0.533 -0.487 0.000) 0.722 22.755 ( -2.742 2.678 0.000) 3.833 22.825 ( -1.075 -0.483 0.000) 1.179 ======================= Grid point 11 (8/30) ======================= q-point: ( 0.22 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 15.859 27.481 0.000) 31.729 1.352 ( 17.989 0.608 0.000) 17.999 1.455 ( -4.825 -0.762 0.000) 4.885 1.553 ( 1.836 0.683 0.000) 1.959 1.672 ( -0.782 -2.520 0.000) 2.639 1.783 ( -4.387 3.816 0.000) 5.815 1.888 ( 9.527 -2.879 0.000) 9.952 1.988 ( 14.806 5.731 0.000) 15.877 2.004 ( 5.024 5.446 0.000) 7.409 2.056 ( -8.528 -0.563 0.000) 8.546 2.170 ( 0.847 1.321 0.000) 1.569 2.234 ( 20.645 5.996 0.000) 21.498 2.258 ( 4.532 12.140 0.000) 12.958 2.304 ( -2.300 12.388 0.000) 12.600 2.414 ( 5.969 7.543 0.000) 9.619 2.465 ( 3.001 -0.825 0.000) 3.112 2.510 ( 5.000 -0.317 0.000) 5.010 2.582 ( 10.697 0.723 0.000) 10.722 2.588 ( 4.646 -0.267 0.000) 4.654 2.693 ( 2.406 -0.823 0.000) 2.542 2.703 ( 14.818 0.134 0.000) 14.819 2.770 ( -3.414 -7.695 0.000) 8.419 2.796 ( 7.444 -3.491 0.000) 8.222 2.836 ( -0.874 7.536 0.000) 7.586 2.908 ( -3.044 0.038 0.000) 3.044 2.951 ( 6.264 0.748 0.000) 6.309 2.966 ( 5.657 -7.508 0.000) 9.400 3.034 ( 7.251 0.313 0.000) 7.258 3.043 ( 10.121 1.693 0.000) 10.261 3.131 ( -4.215 10.328 0.000) 11.155 3.190 ( 1.833 -1.160 0.000) 2.169 3.251 ( -5.208 -3.843 0.000) 6.472 3.263 ( 5.559 -5.806 0.000) 8.038 3.307 ( -3.429 3.307 0.000) 4.764 3.310 ( -2.913 -6.208 0.000) 6.858 3.380 ( -3.348 -4.142 0.000) 5.326 3.431 ( 1.584 5.511 0.000) 5.734 3.510 ( 3.762 1.219 0.000) 3.954 3.513 ( -0.653 1.151 0.000) 1.323 3.550 ( 2.587 -1.235 0.000) 2.867 3.611 ( 4.956 0.394 0.000) 4.972 3.629 ( -3.363 -1.609 0.000) 3.728 3.703 ( -7.779 -0.197 0.000) 7.781 3.747 ( 1.058 -3.545 0.000) 3.699 3.782 ( 1.119 2.471 0.000) 2.712 3.818 ( 0.626 5.668 0.000) 5.702 3.859 ( -0.864 1.130 0.000) 1.422 3.975 ( 3.576 -9.712 0.000) 10.349 4.043 ( -3.620 -6.061 0.000) 7.060 4.057 ( 6.951 0.594 0.000) 6.976 4.079 ( -4.431 3.525 0.000) 5.662 4.096 ( -2.159 -2.097 0.000) 3.010 4.111 ( 2.181 -5.106 0.000) 5.552 4.162 ( -3.992 2.177 0.000) 4.547 4.181 ( -3.186 2.244 0.000) 3.897 4.211 ( -3.199 6.347 0.000) 7.108 4.241 ( -1.287 -1.066 0.000) 1.671 4.294 ( -3.585 -0.764 0.000) 3.665 4.307 ( 1.167 -0.630 0.000) 1.326 4.393 ( -2.518 1.893 0.000) 3.150 4.403 ( -1.677 -3.979 0.000) 4.318 4.409 ( -0.145 0.921 0.000) 0.933 4.471 ( 3.420 -6.998 0.000) 7.789 4.531 ( -0.954 -0.249 0.000) 0.986 4.590 ( -0.754 -1.691 0.000) 1.851 4.629 ( -2.662 -3.241 0.000) 4.194 4.697 ( 1.796 -0.503 0.000) 1.865 4.764 ( 6.067 0.053 0.000) 6.067 4.799 ( -2.241 -3.808 0.000) 4.419 4.831 ( 2.669 -7.222 0.000) 7.699 4.838 ( -1.608 -1.158 0.000) 1.982 4.869 ( -0.974 -7.252 0.000) 7.317 4.920 ( 4.297 -1.016 0.000) 4.415 4.954 ( 2.494 -3.931 0.000) 4.656 5.143 ( 2.023 1.230 0.000) 2.367 5.174 ( -6.622 0.004 0.000) 6.622 5.248 ( -4.994 -0.928 0.000) 5.080 5.265 ( -3.518 6.363 0.000) 7.271 5.348 ( -2.480 0.266 0.000) 2.495 5.356 ( -2.032 -1.432 0.000) 2.485 5.394 ( 0.824 -3.332 0.000) 3.432 5.502 ( -3.282 -2.840 0.000) 4.341 5.564 ( -0.775 0.826 0.000) 1.133 5.784 ( -0.357 -1.742 0.000) 1.778 5.826 ( 1.850 -11.950 0.000) 12.092 5.866 ( -5.626 -4.968 0.000) 7.506 5.954 ( -13.319 0.711 0.000) 13.338 5.973 ( 1.518 -4.915 0.000) 5.144 5.994 ( 1.480 -6.984 0.000) 7.139 6.173 ( 0.387 -4.321 0.000) 4.338 6.266 ( 2.133 9.160 0.000) 9.405 6.289 ( 2.082 2.195 0.000) 3.026 6.409 ( -4.056 1.737 0.000) 4.412 6.470 ( 2.546 9.532 0.000) 9.866 6.571 ( -3.592 -0.842 0.000) 3.689 6.622 ( -2.422 6.608 0.000) 7.038 6.656 ( -4.858 8.987 0.000) 10.216 6.794 ( -0.787 -2.170 0.000) 2.308 6.830 ( -6.389 7.415 0.000) 9.788 6.855 ( -0.212 5.975 0.000) 5.979 7.005 ( 1.447 5.395 0.000) 5.586 7.010 ( -1.597 2.694 0.000) 3.132 7.102 ( -6.049 -4.161 0.000) 7.342 7.218 ( -6.947 0.762 0.000) 6.989 7.249 ( 7.765 4.792 0.000) 9.125 7.307 ( 3.201 2.381 0.000) 3.989 7.467 ( -2.233 -4.451 0.000) 4.980 7.493 ( 0.475 2.481 0.000) 2.526 7.554 ( -3.108 1.170 0.000) 3.320 7.633 ( -0.956 2.002 0.000) 2.218 7.667 ( -8.321 -2.465 0.000) 8.678 7.760 ( 3.765 0.036 0.000) 3.765 7.838 ( 1.249 -0.834 0.000) 1.502 7.870 ( 2.958 2.760 0.000) 4.046 7.957 ( -3.500 -4.075 0.000) 5.372 7.985 ( -3.169 0.511 0.000) 3.210 8.000 ( -0.107 1.235 0.000) 1.240 8.180 ( 2.398 -1.510 0.000) 2.834 8.280 ( 4.675 5.581 0.000) 7.281 8.376 ( 4.787 -7.521 0.000) 8.915 8.477 ( -2.316 -10.668 0.000) 10.917 8.658 ( 6.572 -3.942 0.000) 7.663 8.809 ( 1.827 8.337 0.000) 8.535 8.921 ( 4.617 4.806 0.000) 6.665 9.122 ( -4.617 4.534 0.000) 6.471 9.123 ( 3.160 -1.168 0.000) 3.369 9.350 ( -2.608 -2.568 0.000) 3.660 9.524 ( -7.819 -3.573 0.000) 8.597 10.721 ( 2.465 2.314 0.000) 3.381 10.823 ( 6.852 1.126 0.000) 6.944 10.873 ( 6.583 -1.528 0.000) 6.758 10.881 ( 2.668 2.259 0.000) 3.496 10.956 ( 4.216 1.899 0.000) 4.624 11.231 ( -6.245 3.129 0.000) 6.985 11.236 ( 6.358 -3.888 0.000) 7.452 11.365 ( 8.760 3.486 0.000) 9.428 11.510 ( -3.317 -3.988 0.000) 5.187 11.645 ( 9.015 -5.626 0.000) 10.627 12.039 ( -8.317 5.804 0.000) 10.142 12.071 ( -1.513 -0.990 0.000) 1.808 12.166 ( 0.375 -3.318 0.000) 3.339 12.450 ( -7.927 1.786 0.000) 8.126 12.527 ( 2.906 -8.453 0.000) 8.939 12.604 ( -3.932 -3.409 0.000) 5.204 12.782 ( -1.608 3.403 0.000) 3.764 12.788 ( 5.695 -4.130 0.000) 7.035 12.915 ( -2.369 -4.905 0.000) 5.447 12.925 ( -0.864 -2.159 0.000) 2.326 12.998 ( -5.816 1.588 0.000) 6.029 13.049 ( -3.230 0.795 0.000) 3.326 13.208 ( -2.891 10.926 0.000) 11.302 13.343 ( -9.850 5.895 0.000) 11.479 13.532 ( 2.750 6.883 0.000) 7.412 13.713 ( 7.266 4.415 0.000) 8.502 13.950 ( 4.268 -3.534 0.000) 5.541 14.027 ( 8.996 -3.963 0.000) 9.831 14.165 ( 2.385 -0.081 0.000) 2.387 14.378 ( 1.064 -7.099 0.000) 7.178 14.492 ( -1.318 1.813 0.000) 2.242 14.596 ( 0.892 -0.665 0.000) 1.113 19.344 ( 0.032 1.336 0.000) 1.337 19.401 ( -0.544 2.811 0.000) 2.864 19.418 ( -1.887 0.810 0.000) 2.053 19.419 ( -0.759 -0.762 0.000) 1.075 19.464 ( -1.384 -0.540 0.000) 1.486 19.516 ( -3.051 1.663 0.000) 3.475 19.535 ( -2.013 -1.197 0.000) 2.342 19.618 ( -5.132 -1.118 0.000) 5.253 19.767 ( 2.580 0.637 0.000) 2.658 19.807 ( 2.108 0.085 0.000) 2.110 19.870 ( 1.014 0.689 0.000) 1.225 19.911 ( -1.265 -0.790 0.000) 1.492 19.925 ( -1.283 1.115 0.000) 1.700 19.954 ( -0.872 0.723 0.000) 1.133 19.988 ( -0.851 -0.323 0.000) 0.910 20.022 ( -0.799 -0.735 0.000) 1.085 21.806 ( 5.867 0.084 0.000) 5.868 21.958 ( 0.071 -0.225 0.000) 0.236 21.961 ( 1.358 -4.408 0.000) 4.612 21.973 ( 4.643 -0.772 0.000) 4.707 22.032 ( -3.931 0.414 0.000) 3.952 22.077 ( -0.919 -1.578 0.000) 1.826 22.188 ( -2.009 1.470 0.000) 2.490 22.314 ( -1.350 -2.190 0.000) 2.573 22.336 ( 2.435 2.430 0.000) 3.440 22.397 ( 0.901 1.084 0.000) 1.410 22.452 ( 2.379 -1.091 0.000) 2.617 22.489 ( 3.543 -1.846 0.000) 3.995 22.678 ( -0.880 0.752 0.000) 1.158 22.716 ( -1.377 1.654 0.000) 2.152 22.723 ( -1.490 -0.356 0.000) 1.532 22.789 ( -2.427 -0.642 0.000) 2.510 ======================= Grid point 12 (9/30) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -3.491 3.804 0.000) 5.163 1.513 ( 5.169 12.854 0.000) 13.854 1.579 ( 6.091 13.292 0.000) 14.621 1.606 ( 3.457 -4.736 0.000) 5.863 1.728 ( 0.317 3.340 0.000) 3.355 1.750 ( -2.335 4.118 0.000) 4.734 1.973 ( -4.886 4.386 0.000) 6.566 2.024 ( -2.250 -0.755 0.000) 2.373 2.062 ( 12.036 9.003 0.000) 15.031 2.064 ( -2.333 -5.063 0.000) 5.575 2.195 ( -2.278 5.114 0.000) 5.598 2.195 ( -2.602 5.347 0.000) 5.946 2.254 ( 0.053 12.479 0.000) 12.479 2.339 ( -1.868 -1.905 0.000) 2.668 2.400 ( 3.162 1.282 0.000) 3.412 2.453 ( 3.292 2.345 0.000) 4.042 2.535 ( -5.678 3.300 0.000) 6.568 2.639 ( -7.178 -2.630 0.000) 7.644 2.697 ( -3.853 -9.075 0.000) 9.859 2.699 ( -1.445 7.990 0.000) 8.119 2.732 ( -4.068 -3.335 0.000) 5.260 2.843 ( 3.872 -1.040 0.000) 4.009 2.879 ( -0.365 0.677 0.000) 0.769 2.952 ( 2.625 2.792 0.000) 3.832 3.018 ( -3.489 4.208 0.000) 5.467 3.021 ( 6.497 -3.088 0.000) 7.193 3.102 ( 3.278 -4.708 0.000) 5.737 3.114 ( 6.461 4.350 0.000) 7.788 3.153 ( 10.610 0.659 0.000) 10.631 3.178 ( 2.587 1.281 0.000) 2.886 3.258 ( 1.958 7.396 0.000) 7.651 3.259 ( 7.914 -3.111 0.000) 8.503 3.362 ( 5.744 -2.686 0.000) 6.341 3.367 ( 0.076 -0.562 0.000) 0.567 3.398 ( 4.307 -0.242 0.000) 4.314 3.447 ( -3.774 -2.513 0.000) 4.534 3.448 ( 16.113 -5.028 0.000) 16.879 3.540 ( 4.974 2.468 0.000) 5.553 3.542 ( 5.763 -2.284 0.000) 6.199 3.598 ( 0.116 -2.532 0.000) 2.534 3.620 ( 0.718 -4.527 0.000) 4.584 3.625 ( -0.223 7.771 0.000) 7.775 3.712 ( 3.418 0.352 0.000) 3.436 3.751 ( 2.472 -4.407 0.000) 5.053 3.807 ( 1.826 3.040 0.000) 3.546 3.887 ( -0.069 0.038 0.000) 0.079 3.894 ( 0.084 0.713 0.000) 0.718 3.926 ( -4.702 -2.216 0.000) 5.198 3.978 ( -3.359 -0.101 0.000) 3.361 3.985 ( -1.781 -1.011 0.000) 2.048 4.036 ( 1.133 1.233 0.000) 1.675 4.105 ( -0.698 1.335 0.000) 1.507 4.116 ( -0.076 4.901 0.000) 4.902 4.146 ( 1.522 3.394 0.000) 3.719 4.187 ( 5.779 -4.809 0.000) 7.518 4.194 ( 6.112 -4.755 0.000) 7.744 4.231 ( -2.250 -1.886 0.000) 2.935 4.303 ( 2.573 0.089 0.000) 2.574 4.308 ( -3.079 -1.063 0.000) 3.258 4.360 ( -0.029 -1.503 0.000) 1.503 4.369 ( 3.313 -2.996 0.000) 4.466 4.443 ( 4.267 -2.884 0.000) 5.150 4.515 ( -2.181 -6.047 0.000) 6.428 4.534 ( 2.198 -8.821 0.000) 9.091 4.633 ( 5.802 -2.212 0.000) 6.209 4.654 ( -4.910 -1.205 0.000) 5.056 4.738 ( -1.697 -1.068 0.000) 2.005 4.762 ( 11.351 3.606 0.000) 11.910 4.807 ( -0.098 -4.938 0.000) 4.939 4.828 ( 0.924 -0.440 0.000) 1.024 4.911 ( 3.277 -9.061 0.000) 9.635 4.921 ( 4.620 -1.094 0.000) 4.748 5.021 ( -0.324 -1.391 0.000) 1.428 5.026 ( 2.279 -0.914 0.000) 2.456 5.053 ( 1.868 3.519 0.000) 3.984 5.144 ( -2.330 1.953 0.000) 3.040 5.179 ( -1.345 3.564 0.000) 3.809 5.214 ( -10.148 2.656 0.000) 10.490 5.236 ( -1.035 1.883 0.000) 2.149 5.317 ( 1.329 1.003 0.000) 1.665 5.385 ( -2.336 -4.830 0.000) 5.365 5.502 ( 0.763 1.057 0.000) 1.303 5.503 ( -3.389 2.785 0.000) 4.386 5.683 ( -9.910 -0.243 0.000) 9.912 5.733 ( -4.564 -5.820 0.000) 7.396 5.805 ( -6.334 -5.862 0.000) 8.631 5.876 ( 5.200 -4.749 0.000) 7.042 5.938 ( -4.220 -7.866 0.000) 8.926 6.039 ( 1.759 -5.991 0.000) 6.244 6.095 ( -5.467 -6.493 0.000) 8.488 6.228 ( -10.535 5.822 0.000) 12.037 6.301 ( 1.515 10.928 0.000) 11.033 6.368 ( 0.984 -1.488 0.000) 1.784 6.456 ( -2.076 3.191 0.000) 3.807 6.516 ( -0.082 5.784 0.000) 5.785 6.530 ( -5.700 6.851 0.000) 8.912 6.594 ( -3.305 4.169 0.000) 5.320 6.681 ( -9.161 -6.123 0.000) 11.018 6.741 ( -3.051 7.060 0.000) 7.691 6.890 ( -0.074 4.571 0.000) 4.572 6.925 ( -7.284 3.058 0.000) 7.899 6.953 ( -0.739 -5.634 0.000) 5.682 7.094 ( 2.107 -4.083 0.000) 4.594 7.197 ( 5.563 6.886 0.000) 8.853 7.315 ( -2.456 2.560 0.000) 3.548 7.337 ( -5.654 1.046 0.000) 5.750 7.414 ( 3.224 2.605 0.000) 4.145 7.477 ( -1.864 2.242 0.000) 2.915 7.514 ( -3.621 -0.489 0.000) 3.654 7.546 ( 2.103 2.286 0.000) 3.106 7.597 ( -2.615 0.880 0.000) 2.760 7.814 ( -2.233 5.277 0.000) 5.730 7.838 ( 3.600 -0.761 0.000) 3.680 7.911 ( 1.228 2.323 0.000) 2.627 7.947 ( 2.621 -1.367 0.000) 2.957 8.017 ( 0.734 0.843 0.000) 1.118 8.032 ( 4.385 -6.755 0.000) 8.053 8.237 ( 2.875 -3.998 0.000) 4.924 8.384 ( -4.715 -12.066 0.000) 12.955 8.410 ( 8.178 9.347 0.000) 12.420 8.432 ( -1.443 -7.683 0.000) 7.817 8.818 ( 8.955 -3.616 0.000) 9.658 8.860 ( 2.462 7.032 0.000) 7.451 8.994 ( 2.625 3.722 0.000) 4.554 9.002 ( -6.214 9.396 0.000) 11.265 9.171 ( 1.709 -1.146 0.000) 2.057 9.271 ( -4.985 -3.781 0.000) 6.257 9.382 ( -6.357 -2.347 0.000) 6.776 10.761 ( 1.436 3.235 0.000) 3.540 10.847 ( -1.410 3.725 0.000) 3.983 10.971 ( 3.277 3.451 0.000) 4.759 11.012 ( 7.036 -3.110 0.000) 7.693 11.088 ( 8.454 -1.376 0.000) 8.566 11.120 ( -4.219 3.535 0.000) 5.504 11.349 ( 3.734 -7.850 0.000) 8.692 11.445 ( -3.103 -4.693 0.000) 5.626 11.552 ( 9.593 3.419 0.000) 10.184 11.770 ( 1.545 -2.270 0.000) 2.746 11.982 ( 5.106 4.918 0.000) 7.089 12.002 ( -4.440 0.451 0.000) 4.463 12.171 ( -4.989 -3.912 0.000) 6.339 12.325 ( 0.003 1.652 0.000) 1.652 12.496 ( -6.612 -4.352 0.000) 7.915 12.584 ( 1.708 -12.422 0.000) 12.539 12.777 ( 0.859 4.053 0.000) 4.143 12.847 ( -2.299 -2.591 0.000) 3.464 12.879 ( 1.217 -4.322 0.000) 4.490 12.908 ( -2.989 1.360 0.000) 3.284 12.931 ( 0.735 -0.724 0.000) 1.032 13.016 ( 0.030 -0.652 0.000) 0.653 13.132 ( -4.760 6.782 0.000) 8.286 13.168 ( -6.623 7.322 0.000) 9.873 13.662 ( 9.772 7.082 0.000) 12.068 13.834 ( 4.573 4.957 0.000) 6.744 13.982 ( -0.748 0.054 0.000) 0.750 14.151 ( 2.601 -3.124 0.000) 4.065 14.240 ( 5.072 -2.023 0.000) 5.461 14.382 ( -0.132 -4.638 0.000) 4.639 14.438 ( -3.558 1.479 0.000) 3.854 14.571 ( -3.200 -1.433 0.000) 3.506 19.349 ( 0.488 1.237 0.000) 1.330 19.384 ( -0.908 1.365 0.000) 1.639 19.385 ( -1.333 0.754 0.000) 1.532 19.405 ( -0.470 -0.144 0.000) 0.491 19.434 ( -1.414 -0.506 0.000) 1.502 19.454 ( -3.006 1.090 0.000) 3.197 19.484 ( -2.836 -0.823 0.000) 2.953 19.520 ( -4.357 -0.654 0.000) 4.405 19.813 ( 1.784 0.550 0.000) 1.867 19.833 ( 1.309 1.326 0.000) 1.863 19.898 ( -1.359 1.149 0.000) 1.780 19.905 ( 1.605 -1.313 0.000) 2.074 19.918 ( 1.646 -0.669 0.000) 1.777 19.932 ( -1.419 0.838 0.000) 1.648 19.970 ( -0.951 -0.604 0.000) 1.126 20.001 ( -1.199 -0.876 0.000) 1.485 21.907 ( 3.120 -0.408 0.000) 3.147 21.931 ( -1.371 1.157 0.000) 1.794 21.943 ( -1.205 0.574 0.000) 1.335 22.030 ( 3.281 -1.306 0.000) 3.532 22.077 ( 3.261 -3.043 0.000) 4.460 22.081 ( 1.118 -2.696 0.000) 2.919 22.144 ( -1.928 1.477 0.000) 2.429 22.275 ( -2.609 -2.378 0.000) 3.530 22.405 ( 4.385 2.204 0.000) 4.908 22.429 ( 2.545 2.273 0.000) 3.412 22.507 ( 2.968 -0.907 0.000) 3.103 22.564 ( 3.654 -1.730 0.000) 4.043 22.655 ( -1.458 0.560 0.000) 1.562 22.680 ( -2.865 0.057 0.000) 2.866 22.684 ( -2.395 0.889 0.000) 2.554 22.734 ( -2.695 -0.412 0.000) 2.726 ======================= Grid point 13 (10/30) ======================= q-point: ( 0.44 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 8.902 9.845 0.000) 13.273 1.527 ( 1.171 4.209 0.000) 4.369 1.580 ( -9.324 15.494 0.000) 18.083 1.684 ( -0.594 5.756 0.000) 5.787 1.696 ( -2.382 2.308 0.000) 3.317 1.794 ( -0.516 0.380 0.000) 0.641 1.794 ( -0.168 0.255 0.000) 0.305 1.891 ( 2.465 3.989 0.000) 4.689 1.975 ( -7.966 2.285 0.000) 8.287 2.082 ( -7.317 5.091 0.000) 8.914 2.228 ( 5.694 -0.685 0.000) 5.735 2.277 ( -0.985 -3.025 0.000) 3.181 2.287 ( 3.634 5.308 0.000) 6.433 2.410 ( -2.369 6.332 0.000) 6.761 2.421 ( 4.231 6.598 0.000) 7.838 2.466 ( 0.702 4.754 0.000) 4.805 2.539 ( -0.693 -6.292 0.000) 6.330 2.584 ( -2.135 -3.682 0.000) 4.256 2.651 ( 5.621 4.764 0.000) 7.368 2.664 ( 4.374 -4.215 0.000) 6.074 2.688 ( 0.736 -1.681 0.000) 1.835 2.822 ( -3.952 1.075 0.000) 4.096 2.859 ( 0.428 -0.277 0.000) 0.510 2.946 ( -6.807 -0.661 0.000) 6.839 2.956 ( -2.299 -3.246 0.000) 3.978 2.973 ( -2.265 1.185 0.000) 2.556 3.167 ( 2.688 -0.732 0.000) 2.786 3.196 ( -1.779 2.689 0.000) 3.224 3.260 ( 3.299 -3.718 0.000) 4.971 3.271 ( 0.879 -5.451 0.000) 5.521 3.304 ( 3.796 8.469 0.000) 9.281 3.310 ( 2.820 -0.147 0.000) 2.823 3.357 ( -1.476 -1.775 0.000) 2.309 3.390 ( 0.372 3.871 0.000) 3.888 3.401 ( -1.088 0.613 0.000) 1.249 3.443 ( -2.074 8.190 0.000) 8.449 3.585 ( 2.295 1.879 0.000) 2.966 3.591 ( -0.273 1.440 0.000) 1.465 3.608 ( -1.100 -1.730 0.000) 2.051 3.628 ( -2.306 -1.504 0.000) 2.753 3.643 ( 4.015 1.291 0.000) 4.217 3.693 ( 4.918 -9.115 0.000) 10.357 3.731 ( -4.438 2.119 0.000) 4.918 3.756 ( -1.646 -9.191 0.000) 9.338 3.799 ( -0.207 0.566 0.000) 0.602 3.879 ( 0.503 -2.512 0.000) 2.561 3.927 ( 8.045 -1.321 0.000) 8.153 3.964 ( 2.599 -1.259 0.000) 2.888 3.979 ( 2.403 3.866 0.000) 4.552 3.998 ( 1.675 3.403 0.000) 3.792 4.067 ( -3.906 3.341 0.000) 5.140 4.085 ( -2.220 0.305 0.000) 2.241 4.105 ( 0.445 3.477 0.000) 3.506 4.158 ( -3.772 -2.337 0.000) 4.437 4.181 ( 3.414 -0.484 0.000) 3.448 4.242 ( 5.121 3.444 0.000) 6.171 4.254 ( -2.063 -2.020 0.000) 2.888 4.363 ( 2.953 -2.773 0.000) 4.051 4.374 ( -0.922 -2.923 0.000) 3.065 4.385 ( -5.286 0.492 0.000) 5.309 4.490 ( 11.867 0.980 0.000) 11.907 4.535 ( 9.416 -1.543 0.000) 9.542 4.634 ( 12.133 -2.210 0.000) 12.333 4.668 ( 5.938 -7.216 0.000) 9.345 4.677 ( 10.427 -6.879 0.000) 12.492 4.729 ( -1.354 0.432 0.000) 1.421 4.754 ( 1.196 -3.062 0.000) 3.288 4.782 ( -1.844 -5.341 0.000) 5.650 4.829 ( -7.252 0.052 0.000) 7.252 4.866 ( 3.775 -3.711 0.000) 5.293 4.875 ( 0.115 -0.513 0.000) 0.526 4.958 ( 1.914 -7.670 0.000) 7.905 4.966 ( -6.676 -2.390 0.000) 7.091 4.993 ( -4.990 -2.512 0.000) 5.586 5.107 ( 1.544 3.654 0.000) 3.967 5.134 ( 1.646 -1.838 0.000) 2.467 5.137 ( -3.200 0.768 0.000) 3.291 5.156 ( -0.233 -4.483 0.000) 4.489 5.190 ( 0.388 -0.125 0.000) 0.407 5.299 ( -5.410 1.438 0.000) 5.598 5.348 ( 0.692 2.011 0.000) 2.127 5.476 ( -9.431 1.199 0.000) 9.507 5.526 ( 5.151 5.620 0.000) 7.624 5.550 ( -0.161 5.652 0.000) 5.655 5.686 ( -0.726 -5.393 0.000) 5.441 5.699 ( 0.529 -4.822 0.000) 4.851 5.789 ( -2.682 -1.425 0.000) 3.037 5.930 ( -11.971 -0.301 0.000) 11.975 6.036 ( 3.026 -4.214 0.000) 5.188 6.072 ( -2.704 1.256 0.000) 2.982 6.106 ( 9.383 -4.730 0.000) 10.508 6.337 ( -4.542 -5.443 0.000) 7.089 6.351 ( 1.785 3.612 0.000) 4.029 6.354 ( -9.698 3.149 0.000) 10.197 6.411 ( -3.087 7.026 0.000) 7.675 6.481 ( -6.455 0.691 0.000) 6.492 6.513 ( 2.018 -0.167 0.000) 2.025 6.564 ( -2.634 1.210 0.000) 2.899 6.714 ( 2.065 6.445 0.000) 6.768 6.795 ( -5.322 5.642 0.000) 7.756 6.930 ( 5.249 -2.920 0.000) 6.007 7.030 ( 5.672 2.803 0.000) 6.327 7.053 ( -5.615 -2.807 0.000) 6.278 7.165 ( -8.040 0.743 0.000) 8.075 7.333 ( 6.529 4.194 0.000) 7.760 7.342 ( 3.716 -1.475 0.000) 3.998 7.421 ( -3.581 -0.216 0.000) 3.588 7.439 ( -4.000 1.727 0.000) 4.357 7.474 ( 2.572 2.886 0.000) 3.865 7.534 ( -3.377 1.478 0.000) 3.686 7.651 ( 5.803 5.021 0.000) 7.674 7.751 ( -4.099 5.446 0.000) 6.816 7.904 ( 3.142 1.824 0.000) 3.633 7.957 ( -1.554 1.129 0.000) 1.921 7.969 ( 3.265 -0.645 0.000) 3.328 8.014 ( -1.113 -0.683 0.000) 1.306 8.140 ( 6.169 -8.000 0.000) 10.102 8.268 ( -6.334 -9.678 0.000) 11.566 8.298 ( 3.388 -5.196 0.000) 6.203 8.374 ( -3.890 -6.637 0.000) 7.693 8.594 ( 9.749 10.303 0.000) 14.184 8.785 ( -8.765 8.941 0.000) 12.521 8.983 ( 2.726 5.737 0.000) 6.352 8.996 ( 7.708 -3.064 0.000) 8.294 9.022 ( 0.684 3.252 0.000) 3.323 9.155 ( -6.712 -3.347 0.000) 7.500 9.204 ( 2.118 -1.343 0.000) 2.508 9.270 ( -4.580 -1.814 0.000) 4.926 10.785 ( 1.185 3.935 0.000) 4.109 10.813 ( -1.651 4.232 0.000) 4.543 11.012 ( 1.373 3.515 0.000) 3.774 11.043 ( -2.024 3.137 0.000) 3.734 11.171 ( 6.832 -5.769 0.000) 8.942 11.231 ( 3.832 -5.983 0.000) 7.105 11.351 ( -2.041 -6.095 0.000) 6.428 11.381 ( -3.295 -3.840 0.000) 5.060 11.752 ( 10.480 3.396 0.000) 11.017 11.813 ( 4.241 4.082 0.000) 5.887 11.907 ( -5.015 2.017 0.000) 5.405 11.978 ( -11.278 2.145 0.000) 11.480 12.154 ( 9.626 -2.311 0.000) 9.900 12.335 ( -7.831 -4.666 0.000) 9.116 12.436 ( 6.349 -5.721 0.000) 8.546 12.558 ( -4.457 -11.529 0.000) 12.360 12.800 ( 0.945 2.888 0.000) 3.038 12.812 ( -0.731 0.205 0.000) 0.759 12.867 ( -0.931 2.266 0.000) 2.450 12.871 ( -1.175 0.642 0.000) 1.338 12.960 ( 2.389 0.131 0.000) 2.393 13.033 ( -4.663 3.387 0.000) 5.764 13.044 ( 2.224 -0.224 0.000) 2.235 13.088 ( -2.274 3.202 0.000) 3.927 13.884 ( 10.285 4.015 0.000) 11.041 13.900 ( 2.302 4.592 0.000) 5.137 13.954 ( -0.451 3.763 0.000) 3.790 14.101 ( -7.408 1.063 0.000) 7.484 14.355 ( 6.021 -2.727 0.000) 6.610 14.381 ( 0.172 -3.335 0.000) 3.339 14.387 ( -1.036 -1.539 0.000) 1.855 14.478 ( -5.703 -2.087 0.000) 6.073 19.365 ( 1.111 0.952 0.000) 1.463 19.368 ( -0.330 0.600 0.000) 0.685 19.370 ( -0.392 0.807 0.000) 0.897 19.399 ( -2.196 1.011 0.000) 2.418 19.407 ( 0.754 -0.317 0.000) 0.818 19.417 ( -0.408 -0.683 0.000) 0.796 19.436 ( -1.524 -0.426 0.000) 1.583 19.449 ( -2.609 -0.202 0.000) 2.617 19.843 ( 1.442 0.857 0.000) 1.678 19.866 ( 1.701 1.304 0.000) 2.143 19.871 ( -1.346 1.108 0.000) 1.743 19.900 ( -1.688 1.012 0.000) 1.969 19.930 ( 1.073 -1.159 0.000) 1.579 19.950 ( -0.971 -0.868 0.000) 1.303 19.953 ( 1.450 -0.905 0.000) 1.709 19.977 ( -1.133 -0.934 0.000) 1.469 21.904 ( -0.433 1.478 0.000) 1.540 21.909 ( -0.787 1.756 0.000) 1.924 21.990 ( 3.370 0.486 0.000) 3.404 22.058 ( -3.228 0.300 0.000) 3.242 22.109 ( 2.746 -2.958 0.000) 4.036 22.122 ( 3.918 -2.513 0.000) 4.655 22.138 ( -0.311 -3.304 0.000) 3.319 22.208 ( -3.969 -2.361 0.000) 4.618 22.504 ( 5.170 1.491 0.000) 5.381 22.506 ( 4.913 2.451 0.000) 5.491 22.566 ( 2.741 -0.469 0.000) 2.781 22.601 ( -3.816 0.318 0.000) 3.829 22.610 ( -4.665 1.482 0.000) 4.894 22.618 ( -1.991 0.039 0.000) 1.992 22.637 ( 2.209 -0.656 0.000) 2.305 22.687 ( -2.276 -0.579 0.000) 2.348 ======================= Grid point 18 (11/30) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 22.959 0.000) 22.959 1.155 ( 0.000 28.982 0.000) 28.982 1.233 ( 0.000 -20.061 0.000) 20.061 1.532 ( 0.000 2.007 0.000) 2.007 1.584 ( 0.000 1.359 0.000) 1.359 1.603 ( 0.000 2.688 0.000) 2.688 1.623 ( 0.000 -19.454 0.000) 19.454 1.639 ( 0.000 -7.159 0.000) 7.159 1.789 ( 0.000 23.071 0.000) 23.071 1.846 ( 0.000 5.715 0.000) 5.715 1.889 ( 0.000 0.995 0.000) 0.995 1.953 ( 0.000 -5.878 0.000) 5.878 2.000 ( 0.000 -1.082 0.000) 1.082 2.086 ( 0.000 -1.549 0.000) 1.549 2.345 ( 0.000 2.555 0.000) 2.555 2.354 ( 0.000 -0.904 0.000) 0.904 2.372 ( 0.000 -5.296 0.000) 5.296 2.430 ( 0.000 -4.125 0.000) 4.125 2.657 ( 0.000 4.871 0.000) 4.871 2.663 ( 0.000 14.196 0.000) 14.196 2.707 ( 0.000 -1.178 0.000) 1.178 2.791 ( 0.000 6.855 0.000) 6.855 2.807 ( 0.000 4.491 0.000) 4.491 2.813 ( 0.000 10.386 0.000) 10.386 2.887 ( 0.000 17.035 0.000) 17.035 2.999 ( 0.000 -11.684 0.000) 11.684 3.029 ( 0.000 -9.767 0.000) 9.767 3.047 ( 0.000 0.119 0.000) 0.119 3.057 ( 0.000 -7.226 0.000) 7.226 3.155 ( 0.000 2.891 0.000) 2.891 3.211 ( 0.000 -11.734 0.000) 11.734 3.229 ( 0.000 -5.848 0.000) 5.848 3.282 ( 0.000 5.614 0.000) 5.614 3.299 ( 0.000 7.300 0.000) 7.300 3.378 ( 0.000 -1.209 0.000) 1.209 3.428 ( 0.000 -3.770 0.000) 3.770 3.520 ( 0.000 4.939 0.000) 4.939 3.537 ( 0.000 7.549 0.000) 7.549 3.600 ( 0.000 -1.675 0.000) 1.675 3.674 ( 0.000 -2.792 0.000) 2.792 3.700 ( 0.000 -7.472 0.000) 7.472 3.712 ( 0.000 -10.485 0.000) 10.485 3.736 ( 0.000 5.841 0.000) 5.841 3.809 ( 0.000 -5.528 0.000) 5.528 3.834 ( 0.000 8.109 0.000) 8.109 3.854 ( 0.000 11.814 0.000) 11.814 3.891 ( 0.000 7.778 0.000) 7.778 3.907 ( 0.000 -3.193 0.000) 3.193 3.949 ( 0.000 1.845 0.000) 1.845 3.984 ( 0.000 5.995 0.000) 5.995 4.083 ( 0.000 -7.129 0.000) 7.129 4.097 ( 0.000 3.580 0.000) 3.580 4.100 ( 0.000 -1.469 0.000) 1.469 4.118 ( 0.000 -9.674 0.000) 9.674 4.201 ( 0.000 3.604 0.000) 3.604 4.233 ( 0.000 0.741 0.000) 0.741 4.269 ( 0.000 0.552 0.000) 0.552 4.317 ( 0.000 1.684 0.000) 1.684 4.323 ( 0.000 4.929 0.000) 4.929 4.403 ( 0.000 -5.077 0.000) 5.077 4.453 ( 0.000 0.575 0.000) 0.575 4.459 ( 0.000 -3.055 0.000) 3.055 4.465 ( 0.000 -8.394 0.000) 8.394 4.512 ( 0.000 -1.773 0.000) 1.773 4.527 ( 0.000 -7.446 0.000) 7.446 4.572 ( 0.000 -5.592 0.000) 5.592 4.632 ( 0.000 -3.469 0.000) 3.469 4.633 ( 0.000 -1.717 0.000) 1.717 4.641 ( 0.000 0.238 0.000) 0.238 4.658 ( 0.000 -2.193 0.000) 2.193 4.737 ( 0.000 3.202 0.000) 3.202 4.890 ( 0.000 2.787 0.000) 2.787 4.896 ( 0.000 -15.643 0.000) 15.643 4.948 ( 0.000 -3.532 0.000) 3.532 5.060 ( 0.000 3.845 0.000) 3.845 5.156 ( 0.000 -7.290 0.000) 7.290 5.233 ( 0.000 1.435 0.000) 1.435 5.259 ( 0.000 -1.674 0.000) 1.674 5.477 ( 0.000 3.542 0.000) 3.542 5.488 ( 0.000 1.807 0.000) 1.807 5.489 ( 0.000 5.071 0.000) 5.071 5.545 ( 0.000 -0.365 0.000) 0.365 5.614 ( 0.000 -0.489 0.000) 0.489 5.683 ( 0.000 -7.294 0.000) 7.294 5.839 ( 0.000 -0.885 0.000) 0.885 5.860 ( 0.000 -2.616 0.000) 2.616 5.936 ( 0.000 2.017 0.000) 2.017 5.993 ( 0.000 1.631 0.000) 1.631 6.006 ( 0.000 -5.157 0.000) 5.157 6.016 ( 0.000 -0.985 0.000) 0.985 6.360 ( 0.000 9.842 0.000) 9.842 6.442 ( 0.000 5.933 0.000) 5.933 6.484 ( 0.000 -0.636 0.000) 0.636 6.512 ( 0.000 -1.845 0.000) 1.845 6.623 ( 0.000 8.315 0.000) 8.315 6.739 ( 0.000 -4.776 0.000) 4.776 6.818 ( 0.000 7.647 0.000) 7.647 6.889 ( 0.000 4.983 0.000) 4.983 6.918 ( 0.000 -2.002 0.000) 2.002 6.941 ( 0.000 -1.896 0.000) 1.896 7.106 ( 0.000 11.666 0.000) 11.666 7.117 ( 0.000 0.855 0.000) 0.855 7.193 ( 0.000 -5.259 0.000) 5.259 7.212 ( 0.000 -2.639 0.000) 2.639 7.358 ( 0.000 1.200 0.000) 1.200 7.385 ( 0.000 -1.919 0.000) 1.919 7.464 ( 0.000 3.859 0.000) 3.859 7.464 ( 0.000 10.136 0.000) 10.136 7.538 ( 0.000 10.489 0.000) 10.489 7.641 ( 0.000 -6.039 0.000) 6.039 7.656 ( 0.000 -13.999 0.000) 13.999 7.740 ( 0.000 -5.517 0.000) 5.517 7.789 ( 0.000 5.899 0.000) 5.899 7.822 ( 0.000 8.284 0.000) 8.284 7.907 ( 0.000 -7.363 0.000) 7.363 8.074 ( 0.000 -16.041 0.000) 16.041 8.246 ( 0.000 5.336 0.000) 5.336 8.266 ( 0.000 3.727 0.000) 3.727 8.291 ( 0.000 -0.781 0.000) 0.781 8.301 ( 0.000 4.532 0.000) 4.532 8.346 ( 0.000 -5.257 0.000) 5.257 8.418 ( 0.000 -6.980 0.000) 6.980 8.875 ( 0.000 6.170 0.000) 6.170 8.895 ( 0.000 3.078 0.000) 3.078 8.934 ( 0.000 -1.374 0.000) 1.374 8.964 ( 0.000 -3.665 0.000) 3.665 9.466 ( 0.000 7.428 0.000) 7.428 9.629 ( 0.000 -10.283 0.000) 10.283 10.645 ( 0.000 1.588 0.000) 1.588 10.669 ( 0.000 -1.039 0.000) 1.039 10.673 ( 0.000 1.196 0.000) 1.196 10.691 ( 0.000 -0.784 0.000) 0.784 10.976 ( 0.000 3.963 0.000) 3.963 11.034 ( 0.000 -2.476 0.000) 2.476 11.244 ( 0.000 4.755 0.000) 4.755 11.335 ( 0.000 -5.036 0.000) 5.036 11.457 ( 0.000 4.011 0.000) 4.011 11.533 ( 0.000 -4.111 0.000) 4.111 12.088 ( 0.000 1.956 0.000) 1.956 12.142 ( 0.000 -3.751 0.000) 3.751 12.340 ( 0.000 2.079 0.000) 2.079 12.397 ( 0.000 -4.391 0.000) 4.391 12.620 ( 0.000 0.152 0.000) 0.152 12.631 ( 0.000 -1.009 0.000) 1.009 12.767 ( 0.000 3.555 0.000) 3.555 12.834 ( 0.000 -3.791 0.000) 3.791 12.932 ( 0.000 2.159 0.000) 2.159 12.970 ( 0.000 -2.153 0.000) 2.153 13.217 ( 0.000 0.870 0.000) 0.870 13.220 ( 0.000 0.400 0.000) 0.400 13.541 ( 0.000 4.119 0.000) 4.119 13.592 ( 0.000 3.362 0.000) 3.362 13.622 ( 0.000 -4.631 0.000) 4.631 13.639 ( 0.000 -1.994 0.000) 1.994 13.694 ( 0.000 3.569 0.000) 3.569 13.739 ( 0.000 -1.271 0.000) 1.271 14.004 ( 0.000 3.623 0.000) 3.623 14.066 ( 0.000 -3.060 0.000) 3.060 14.503 ( 0.000 1.216 0.000) 1.216 14.514 ( 0.000 0.129 0.000) 0.129 19.371 ( 0.000 1.055 0.000) 1.055 19.390 ( 0.000 -1.088 0.000) 1.088 19.472 ( 0.000 0.113 0.000) 0.113 19.473 ( 0.000 -0.089 0.000) 0.089 19.480 ( 0.000 0.346 0.000) 0.346 19.485 ( 0.000 -0.221 0.000) 0.221 19.651 ( 0.000 3.502 0.000) 3.502 19.710 ( 0.000 -2.918 0.000) 2.918 19.717 ( 0.000 1.278 0.000) 1.278 19.736 ( 0.000 -0.714 0.000) 0.714 19.966 ( 0.000 0.827 0.000) 0.827 19.980 ( 0.000 -0.697 0.000) 0.697 19.997 ( 0.000 0.145 0.000) 0.145 20.003 ( 0.000 -0.400 0.000) 0.400 20.017 ( 0.000 0.511 0.000) 0.511 20.020 ( 0.000 0.135 0.000) 0.135 21.692 ( 0.000 0.281 0.000) 0.281 21.702 ( 0.000 -0.841 0.000) 0.841 21.853 ( 0.000 3.133 0.000) 3.133 21.923 ( 0.000 -4.361 0.000) 4.361 22.125 ( 0.000 1.677 0.000) 1.677 22.166 ( 0.000 -2.856 0.000) 2.856 22.263 ( 0.000 1.990 0.000) 1.990 22.301 ( 0.000 -2.111 0.000) 2.111 22.337 ( 0.000 2.762 0.000) 2.762 22.381 ( 0.000 -1.959 0.000) 1.959 22.383 ( 0.000 0.073 0.000) 0.073 22.389 ( 0.000 -0.666 0.000) 0.666 22.715 ( 0.000 1.107 0.000) 1.107 22.734 ( 0.000 -0.944 0.000) 0.944 22.816 ( 0.000 0.692 0.000) 0.692 22.828 ( 0.000 -0.525 0.000) 0.525 ======================= Grid point 19 (12/30) ======================= q-point: ( 0.11 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 7.703 18.637 0.000) 20.166 1.232 ( 27.310 14.948 0.000) 31.134 1.460 ( 12.485 -7.547 0.000) 14.589 1.489 ( -2.938 -11.003 0.000) 11.389 1.593 ( 3.139 -2.093 0.000) 3.773 1.621 ( 9.748 -8.844 0.000) 13.163 1.644 ( 2.249 2.411 0.000) 3.297 1.757 ( 0.759 -8.647 0.000) 8.680 1.919 ( 14.604 25.247 0.000) 29.166 2.005 ( 13.241 9.313 0.000) 16.189 2.076 ( 15.148 0.702 0.000) 15.165 2.096 ( 20.930 -1.860 0.000) 21.012 2.097 ( 8.395 4.765 0.000) 9.653 2.235 ( 11.595 -7.510 0.000) 13.815 2.380 ( 2.617 0.247 0.000) 2.629 2.419 ( 3.084 -5.914 0.000) 6.670 2.423 ( 5.376 4.345 0.000) 6.912 2.525 ( 7.142 -2.965 0.000) 7.733 2.652 ( -3.488 10.445 0.000) 11.012 2.675 ( 0.721 1.362 0.000) 1.541 2.692 ( -2.953 0.495 0.000) 2.994 2.747 ( 3.068 5.701 0.000) 6.474 2.767 ( -6.070 17.790 0.000) 18.797 2.785 ( -0.937 3.040 0.000) 3.182 2.841 ( 0.382 9.248 0.000) 9.256 2.953 ( -4.913 -0.430 0.000) 4.932 3.002 ( -2.549 -4.847 0.000) 5.476 3.022 ( 0.700 -5.941 0.000) 5.982 3.078 ( 2.339 -0.388 0.000) 2.371 3.126 ( -5.490 -7.165 0.000) 9.026 3.186 ( 2.484 -2.249 0.000) 3.350 3.204 ( 0.534 -9.576 0.000) 9.591 3.206 ( -8.037 -1.748 0.000) 8.225 3.290 ( -2.101 -3.354 0.000) 3.958 3.400 ( 2.319 3.596 0.000) 4.279 3.431 ( 1.685 0.712 0.000) 1.829 3.482 ( -10.020 0.724 0.000) 10.047 3.516 ( -1.735 7.173 0.000) 7.380 3.547 ( -8.055 -7.677 0.000) 11.127 3.585 ( 0.027 1.889 0.000) 1.889 3.650 ( -5.777 -5.628 0.000) 8.065 3.675 ( -4.390 -4.525 0.000) 6.304 3.772 ( -8.411 6.499 0.000) 10.630 3.787 ( 3.298 4.481 0.000) 5.564 3.791 ( -7.644 2.261 0.000) 7.971 3.858 ( 1.839 3.734 0.000) 4.162 3.902 ( 5.199 -6.599 0.000) 8.401 3.929 ( -1.351 2.317 0.000) 2.683 3.944 ( 2.434 4.331 0.000) 4.968 3.956 ( 0.924 -6.577 0.000) 6.642 4.039 ( -1.216 5.098 0.000) 5.241 4.060 ( 2.086 0.853 0.000) 2.254 4.176 ( -4.924 -7.495 0.000) 8.967 4.177 ( 4.028 -4.224 0.000) 5.837 4.209 ( 2.604 1.478 0.000) 2.995 4.251 ( 1.526 -2.527 0.000) 2.952 4.256 ( 2.310 8.268 0.000) 8.584 4.308 ( -0.127 -2.768 0.000) 2.771 4.332 ( 0.576 8.541 0.000) 8.560 4.399 ( -1.236 -6.504 0.000) 6.620 4.416 ( -3.516 -2.140 0.000) 4.116 4.436 ( 0.542 4.405 0.000) 4.438 4.460 ( -2.111 -3.170 0.000) 3.808 4.575 ( 3.829 -10.635 0.000) 11.303 4.576 ( -2.744 4.855 0.000) 5.577 4.578 ( -0.706 1.180 0.000) 1.375 4.612 ( 1.423 -3.901 0.000) 4.152 4.624 ( 0.224 -6.503 0.000) 6.507 4.637 ( 6.728 -5.037 0.000) 8.405 4.692 ( -1.124 -7.045 0.000) 7.134 4.794 ( 5.301 4.940 0.000) 7.246 4.830 ( -5.518 4.768 0.000) 7.292 4.912 ( -3.578 -4.152 0.000) 5.481 4.946 ( 0.375 -7.972 0.000) 7.981 5.050 ( 3.592 -0.561 0.000) 3.635 5.150 ( 0.099 -8.301 0.000) 8.302 5.199 ( -1.735 3.297 0.000) 3.725 5.263 ( -0.118 -4.013 0.000) 4.015 5.429 ( -4.048 1.943 0.000) 4.491 5.441 ( -4.556 1.423 0.000) 4.773 5.486 ( 0.105 6.650 0.000) 6.651 5.558 ( 1.146 -0.858 0.000) 1.432 5.598 ( -4.393 0.013 0.000) 4.393 5.636 ( -0.496 -4.967 0.000) 4.992 5.824 ( -2.309 0.267 0.000) 2.324 5.860 ( -0.393 -3.660 0.000) 3.681 5.938 ( -3.617 0.273 0.000) 3.628 5.957 ( -5.209 -1.614 0.000) 5.454 6.007 ( 4.924 -0.774 0.000) 4.984 6.037 ( 2.171 -3.987 0.000) 4.540 6.386 ( 2.245 9.638 0.000) 9.896 6.404 ( -3.785 5.838 0.000) 6.957 6.478 ( -3.205 -2.245 0.000) 3.912 6.523 ( 2.380 -3.705 0.000) 4.404 6.619 ( 0.396 8.923 0.000) 8.932 6.751 ( 1.225 -5.378 0.000) 5.515 6.778 ( -3.414 3.510 0.000) 4.896 6.801 ( -2.877 2.047 0.000) 3.530 6.964 ( -0.756 6.869 0.000) 6.911 7.062 ( 6.618 -2.639 0.000) 7.125 7.096 ( 0.574 9.588 0.000) 9.605 7.122 ( 0.101 4.832 0.000) 4.833 7.205 ( -0.822 -3.488 0.000) 3.584 7.214 ( -2.321 -3.125 0.000) 3.892 7.298 ( -1.654 3.531 0.000) 3.899 7.367 ( -7.215 10.759 0.000) 12.954 7.377 ( 0.882 -4.038 0.000) 4.133 7.550 ( 4.294 2.104 0.000) 4.782 7.560 ( 0.090 2.063 0.000) 2.065 7.602 ( -0.182 -1.524 0.000) 1.535 7.669 ( -0.501 -9.928 0.000) 9.940 7.727 ( -0.524 -2.981 0.000) 3.026 7.778 ( -0.605 4.660 0.000) 4.700 7.877 ( -2.316 -6.266 0.000) 6.681 7.884 ( 4.561 3.398 0.000) 5.688 8.016 ( -2.730 -7.147 0.000) 7.651 8.170 ( -5.991 2.237 0.000) 6.395 8.199 ( -7.165 -0.845 0.000) 7.215 8.301 ( -2.563 -1.192 0.000) 2.827 8.309 ( 1.891 -3.994 0.000) 4.420 8.325 ( 2.765 7.265 0.000) 7.774 8.457 ( 3.447 -6.866 0.000) 7.683 8.914 ( 2.791 7.536 0.000) 8.036 8.929 ( 4.309 5.645 0.000) 7.102 9.010 ( 3.805 -3.359 0.000) 5.076 9.040 ( 5.972 -6.487 0.000) 8.817 9.440 ( -2.656 5.895 0.000) 6.465 9.568 ( -5.348 -7.825 0.000) 9.478 10.704 ( 2.927 1.926 0.000) 3.504 10.707 ( 5.854 1.869 0.000) 6.146 10.736 ( 3.989 -1.463 0.000) 4.248 10.743 ( 6.354 -2.243 0.000) 6.739 11.001 ( 2.073 4.850 0.000) 5.274 11.073 ( 3.536 -3.205 0.000) 4.772 11.299 ( 5.196 4.935 0.000) 7.166 11.395 ( 5.593 -5.419 0.000) 7.788 11.413 ( -4.161 4.451 0.000) 6.093 11.498 ( -3.282 -4.687 0.000) 5.722 12.081 ( -0.617 1.522 0.000) 1.642 12.128 ( -1.255 -3.520 0.000) 3.737 12.281 ( -5.329 3.898 0.000) 6.602 12.373 ( -1.880 -6.349 0.000) 6.622 12.586 ( -3.280 1.006 0.000) 3.431 12.613 ( -1.943 -1.864 0.000) 2.693 12.753 ( -0.516 4.386 0.000) 4.416 12.838 ( 0.042 -4.943 0.000) 4.944 12.887 ( -3.347 2.333 0.000) 4.080 12.927 ( -3.156 -2.182 0.000) 3.837 13.149 ( -5.807 0.952 0.000) 5.885 13.156 ( -5.155 0.388 0.000) 5.169 13.500 ( -6.898 8.145 0.000) 10.674 13.577 ( -6.647 -0.042 0.000) 6.648 13.640 ( 8.285 5.164 0.000) 9.763 13.648 ( -1.119 5.927 0.000) 6.031 13.738 ( 9.473 -5.385 0.000) 10.896 13.751 ( 3.599 -5.579 0.000) 6.639 14.116 ( 4.097 0.053 0.000) 4.097 14.149 ( 7.572 -4.162 0.000) 8.640 14.522 ( 1.400 1.693 0.000) 2.196 14.545 ( 2.316 -0.620 0.000) 2.398 19.370 ( 0.028 1.480 0.000) 1.480 19.397 ( 0.432 -1.395 0.000) 1.461 19.466 ( -1.208 0.665 0.000) 1.379 19.468 ( -0.029 2.144 0.000) 2.144 19.477 ( -0.853 -0.498 0.000) 0.987 19.503 ( 1.481 -2.005 0.000) 2.493 19.621 ( -2.778 3.080 0.000) 4.148 19.674 ( -3.389 -2.623 0.000) 4.285 19.737 ( 1.850 1.058 0.000) 2.131 19.752 ( 1.706 -0.558 0.000) 1.795 19.940 ( -4.352 1.262 0.000) 4.531 19.954 ( -3.545 -0.491 0.000) 3.579 19.964 ( -0.346 0.954 0.000) 1.015 19.976 ( -0.410 -0.253 0.000) 0.482 20.006 ( -0.833 0.627 0.000) 1.042 20.019 ( -0.375 -0.638 0.000) 0.740 21.726 ( 3.927 2.078 0.000) 4.443 21.781 ( 5.379 -4.284 0.000) 6.876 21.886 ( 3.028 2.214 0.000) 3.751 21.936 ( 1.086 -3.105 0.000) 3.289 22.097 ( -2.379 0.821 0.000) 2.516 22.120 ( -3.863 -1.552 0.000) 4.163 22.252 ( -1.044 2.107 0.000) 2.351 22.293 ( -0.786 -2.305 0.000) 2.436 22.350 ( 1.175 2.634 0.000) 2.885 22.392 ( 1.065 -1.823 0.000) 2.111 22.392 ( 0.867 0.368 0.000) 0.942 22.404 ( 1.564 -1.104 0.000) 1.915 22.710 ( -0.486 1.121 0.000) 1.222 22.729 ( -0.497 -0.944 0.000) 1.067 22.790 ( -2.124 1.454 0.000) 2.574 22.812 ( -1.501 -0.953 0.000) 1.778 ======================= Grid point 20 (13/30) ======================= q-point: ( 0.22 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 1.328 2.230 0.000) 2.595 1.429 ( -0.316 -3.700 0.000) 3.713 1.593 ( 5.578 3.467 0.000) 6.568 1.617 ( 11.427 9.091 0.000) 14.603 1.721 ( 9.482 6.474 0.000) 11.481 1.725 ( 6.803 -0.515 0.000) 6.822 1.848 ( 7.904 -8.071 0.000) 11.297 1.850 ( 5.651 -6.689 0.000) 8.757 2.132 ( 3.803 8.903 0.000) 9.681 2.249 ( -0.158 1.924 0.000) 1.930 2.314 ( -2.164 14.739 0.000) 14.897 2.387 ( 4.092 10.010 0.000) 10.814 2.391 ( 5.786 2.365 0.000) 6.250 2.437 ( 5.155 0.579 0.000) 5.187 2.502 ( -6.187 -1.303 0.000) 6.323 2.506 ( 22.528 5.181 0.000) 23.116 2.545 ( 19.463 2.526 0.000) 19.626 2.590 ( -2.590 -6.065 0.000) 6.595 2.604 ( 1.021 -3.527 0.000) 3.672 2.663 ( 4.681 -7.048 0.000) 8.461 2.706 ( 2.964 11.006 0.000) 11.398 2.752 ( 1.759 12.444 0.000) 12.568 2.833 ( 15.495 10.477 0.000) 18.704 2.870 ( 0.604 -5.439 0.000) 5.473 2.888 ( 4.558 1.158 0.000) 4.703 2.978 ( -2.388 2.629 0.000) 3.552 2.981 ( 7.941 6.185 0.000) 10.066 3.052 ( -3.456 -2.928 0.000) 4.530 3.074 ( 5.195 -6.767 0.000) 8.531 3.103 ( 9.785 -1.543 0.000) 9.905 3.156 ( 2.999 4.824 0.000) 5.680 3.216 ( 1.879 -0.299 0.000) 1.903 3.236 ( -4.432 -2.460 0.000) 5.069 3.257 ( -1.091 -8.131 0.000) 8.204 3.301 ( 1.947 -7.689 0.000) 7.932 3.324 ( -4.914 7.365 0.000) 8.853 3.420 ( 1.439 -20.001 0.000) 20.052 3.467 ( -4.166 1.693 0.000) 4.496 3.503 ( -2.815 -4.807 0.000) 5.571 3.534 ( -2.182 -2.833 0.000) 3.576 3.541 ( -3.954 2.030 0.000) 4.445 3.617 ( -1.210 -6.714 0.000) 6.822 3.632 ( -2.169 4.505 0.000) 5.000 3.689 ( -0.892 -0.734 0.000) 1.155 3.822 ( -1.576 6.500 0.000) 6.688 3.872 ( 0.621 0.562 0.000) 0.837 3.905 ( 2.022 2.771 0.000) 3.431 3.941 ( 0.366 1.060 0.000) 1.121 3.942 ( -0.601 -3.569 0.000) 3.619 4.024 ( 3.145 -4.994 0.000) 5.902 4.055 ( -0.418 -1.558 0.000) 1.613 4.086 ( -1.281 -1.637 0.000) 2.078 4.099 ( 0.052 4.481 0.000) 4.482 4.189 ( -3.088 0.391 0.000) 3.113 4.244 ( -3.969 4.271 0.000) 5.830 4.248 ( -2.655 -3.617 0.000) 4.487 4.259 ( 0.894 -2.403 0.000) 2.564 4.293 ( -4.265 6.543 0.000) 7.810 4.306 ( -6.229 -0.930 0.000) 6.298 4.349 ( 0.537 0.086 0.000) 0.544 4.387 ( -4.631 -1.926 0.000) 5.015 4.391 ( 2.683 -4.116 0.000) 4.913 4.494 ( -0.088 7.165 0.000) 7.165 4.501 ( -4.090 -1.075 0.000) 4.229 4.567 ( 8.787 4.904 0.000) 10.063 4.596 ( -1.420 -8.423 0.000) 8.542 4.665 ( -0.207 -9.670 0.000) 9.672 4.682 ( 0.562 1.197 0.000) 1.322 4.727 ( 5.588 -0.067 0.000) 5.588 4.732 ( -0.153 -3.255 0.000) 3.259 4.754 ( 3.202 -2.034 0.000) 3.793 4.836 ( 0.795 -7.769 0.000) 7.810 4.904 ( 3.257 3.925 0.000) 5.100 4.919 ( 1.200 0.695 0.000) 1.387 5.165 ( 2.684 -0.025 0.000) 2.684 5.184 ( -0.216 2.950 0.000) 2.958 5.199 ( 4.870 -3.987 0.000) 6.293 5.241 ( -1.435 -3.311 0.000) 3.608 5.329 ( -5.640 -0.066 0.000) 5.641 5.355 ( -2.186 -2.415 0.000) 3.258 5.488 ( -1.353 8.743 0.000) 8.847 5.511 ( -2.530 4.431 0.000) 5.102 5.576 ( -0.220 -0.567 0.000) 0.608 5.633 ( -0.190 -8.777 0.000) 8.779 5.754 ( -3.703 -1.614 0.000) 4.040 5.782 ( -6.046 -3.649 0.000) 7.062 5.879 ( -2.285 -2.891 0.000) 3.685 5.899 ( 0.171 -3.386 0.000) 3.391 5.992 ( -7.334 2.949 0.000) 7.905 6.066 ( -1.813 -5.443 0.000) 5.737 6.350 ( -0.261 3.563 0.000) 3.573 6.405 ( -3.286 -2.127 0.000) 3.914 6.437 ( 2.686 8.311 0.000) 8.734 6.540 ( -0.868 -3.185 0.000) 3.301 6.648 ( 1.734 9.340 0.000) 9.500 6.704 ( -3.913 3.103 0.000) 4.994 6.744 ( -3.809 0.105 0.000) 3.810 6.794 ( 2.806 -5.997 0.000) 6.621 6.858 ( -7.860 7.694 0.000) 11.000 6.989 ( -11.279 5.629 0.000) 12.606 6.999 ( -8.855 -7.135 0.000) 11.372 7.082 ( -9.598 -2.245 0.000) 9.857 7.145 ( 2.085 9.908 0.000) 10.125 7.295 ( 6.250 -4.149 0.000) 7.502 7.308 ( 1.677 13.780 0.000) 13.881 7.361 ( 5.500 4.228 0.000) 6.938 7.410 ( 2.830 -0.192 0.000) 2.836 7.537 ( -1.209 -5.698 0.000) 5.825 7.558 ( -3.457 -0.689 0.000) 3.525 7.587 ( -7.033 -5.088 0.000) 8.680 7.653 ( 1.880 3.904 0.000) 4.333 7.745 ( 2.862 -4.848 0.000) 5.630 7.779 ( 1.012 2.381 0.000) 2.587 7.846 ( -0.530 -5.076 0.000) 5.103 7.948 ( 1.435 3.295 0.000) 3.594 8.009 ( 1.339 -2.007 0.000) 2.412 8.054 ( -3.361 4.015 0.000) 5.236 8.122 ( -0.334 -3.648 0.000) 3.664 8.268 ( -1.128 -1.728 0.000) 2.064 8.321 ( -0.508 -6.221 0.000) 6.241 8.417 ( 6.508 8.319 0.000) 10.562 8.558 ( 6.793 -6.927 0.000) 9.702 8.969 ( 2.134 8.998 0.000) 9.247 9.013 ( 3.682 4.895 0.000) 6.125 9.086 ( 3.288 -3.029 0.000) 4.470 9.112 ( 1.159 -5.887 0.000) 6.000 9.359 ( -5.408 3.878 0.000) 6.655 9.445 ( -6.374 -4.952 0.000) 8.072 10.775 ( 3.685 3.378 0.000) 4.999 10.833 ( 5.296 -2.831 0.000) 6.005 10.851 ( 7.154 1.823 0.000) 7.382 10.882 ( 7.005 -1.396 0.000) 7.143 11.042 ( 1.826 6.322 0.000) 6.580 11.152 ( 3.671 -5.517 0.000) 6.627 11.309 ( -5.588 5.411 0.000) 7.778 11.415 ( -4.474 -6.009 0.000) 7.492 11.438 ( 8.206 4.723 0.000) 9.468 11.536 ( 7.854 -6.039 0.000) 9.908 12.065 ( -1.214 0.727 0.000) 1.415 12.102 ( -0.880 -3.223 0.000) 3.341 12.170 ( -4.559 8.556 0.000) 9.695 12.344 ( -0.702 -10.576 0.000) 10.600 12.491 ( -6.026 2.703 0.000) 6.605 12.544 ( -4.993 -3.172 0.000) 5.915 12.771 ( 2.198 1.609 0.000) 2.724 12.828 ( -0.861 -4.340 0.000) 4.424 12.838 ( -1.134 2.694 0.000) 2.923 12.883 ( -0.898 -2.423 0.000) 2.585 13.032 ( -5.050 1.809 0.000) 5.364 13.054 ( -4.298 -0.445 0.000) 4.321 13.370 ( -6.476 6.289 0.000) 9.027 13.417 ( -8.350 1.184 0.000) 8.433 13.685 ( 4.506 9.402 0.000) 10.426 13.815 ( 8.145 6.455 0.000) 10.392 13.846 ( 5.369 -7.826 0.000) 9.491 13.932 ( 8.811 -6.229 0.000) 10.790 14.180 ( 2.271 2.188 0.000) 3.154 14.252 ( 2.917 -5.852 0.000) 6.538 14.533 ( -0.884 2.502 0.000) 2.654 14.573 ( -0.052 -1.823 0.000) 1.824 19.371 ( 0.033 1.621 0.000) 1.622 19.399 ( -0.287 -1.379 0.000) 1.408 19.436 ( -1.741 1.020 0.000) 2.018 19.452 ( -1.518 -0.794 0.000) 1.713 19.457 ( -1.217 3.045 0.000) 3.279 19.505 ( -1.441 -2.211 0.000) 2.640 19.552 ( -3.791 2.180 0.000) 4.374 19.590 ( -4.559 -1.906 0.000) 4.941 19.784 ( 2.636 1.141 0.000) 2.872 19.802 ( 2.871 -0.672 0.000) 2.948 19.882 ( -1.198 0.689 0.000) 1.382 19.895 ( -1.438 -0.814 0.000) 1.652 19.949 ( -1.093 1.327 0.000) 1.719 19.965 ( -0.692 -0.103 0.000) 0.699 19.985 ( -1.245 0.478 0.000) 1.333 20.004 ( -1.058 -1.222 0.000) 1.617 21.822 ( 5.064 1.894 0.000) 5.407 21.878 ( 4.010 -4.205 0.000) 5.810 21.955 ( 1.542 -0.045 0.000) 1.543 21.959 ( 2.935 -0.550 0.000) 2.986 22.039 ( -3.108 0.499 0.000) 3.148 22.053 ( -2.050 -1.056 0.000) 2.306 22.223 ( -1.822 2.336 0.000) 2.962 22.269 ( -1.621 -2.630 0.000) 3.089 22.385 ( 2.421 2.661 0.000) 3.598 22.420 ( 2.010 1.459 0.000) 2.484 22.426 ( 2.357 -1.822 0.000) 2.979 22.452 ( 3.106 -2.074 0.000) 3.735 22.695 ( -1.020 1.037 0.000) 1.454 22.712 ( -1.238 -0.807 0.000) 1.478 22.747 ( -2.091 1.584 0.000) 2.623 22.772 ( -2.332 -1.213 0.000) 2.629 ======================= Grid point 21 (14/30) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 2.480 5.948 0.000) 6.444 1.484 ( 5.041 -7.716 0.000) 9.217 1.645 ( -1.460 6.498 0.000) 6.660 1.728 ( 0.572 -1.367 0.000) 1.481 1.830 ( 5.305 4.558 0.000) 6.994 1.878 ( -0.125 8.588 0.000) 8.589 1.935 ( 2.803 -7.448 0.000) 7.958 1.997 ( 3.226 -2.888 0.000) 4.330 2.188 ( 2.400 13.212 0.000) 13.428 2.203 ( -3.182 4.722 0.000) 5.694 2.248 ( -10.318 0.178 0.000) 10.319 2.272 ( 2.629 2.859 0.000) 3.884 2.338 ( -5.279 6.904 0.000) 8.691 2.486 ( -0.387 -1.617 0.000) 1.663 2.493 ( -9.777 2.193 0.000) 10.020 2.496 ( 4.726 -2.213 0.000) 5.219 2.525 ( 1.855 8.259 0.000) 8.465 2.593 ( -4.184 6.285 0.000) 7.550 2.636 ( -1.312 -0.130 0.000) 1.318 2.776 ( 0.134 -4.413 0.000) 4.415 2.781 ( 0.136 5.343 0.000) 5.344 2.863 ( -4.269 2.835 0.000) 5.125 2.887 ( -6.381 7.306 0.000) 9.700 2.924 ( 3.266 -2.332 0.000) 4.013 3.004 ( 2.300 -3.881 0.000) 4.511 3.008 ( 6.707 -5.134 0.000) 8.447 3.079 ( -4.259 -8.110 0.000) 9.160 3.105 ( 2.023 -7.246 0.000) 7.523 3.168 ( -5.400 10.624 0.000) 11.918 3.181 ( 7.867 1.973 0.000) 8.111 3.248 ( 6.401 -0.268 0.000) 6.407 3.313 ( 13.121 4.235 0.000) 13.787 3.341 ( -0.637 -2.761 0.000) 2.833 3.355 ( 0.740 -1.696 0.000) 1.851 3.397 ( 1.931 4.216 0.000) 4.637 3.408 ( 7.738 -2.033 0.000) 8.001 3.449 ( 8.427 2.549 0.000) 8.805 3.483 ( 10.526 -2.954 0.000) 10.933 3.516 ( 4.501 -3.395 0.000) 5.638 3.540 ( 10.449 1.145 0.000) 10.511 3.556 ( 3.365 -9.094 0.000) 9.697 3.701 ( 2.953 3.871 0.000) 4.869 3.707 ( 14.983 -12.383 0.000) 19.438 3.733 ( 5.453 1.360 0.000) 5.620 3.777 ( -2.297 4.606 0.000) 5.147 3.889 ( -1.710 -5.607 0.000) 5.862 3.905 ( -2.732 3.634 0.000) 4.546 3.945 ( -5.892 1.227 0.000) 6.018 3.981 ( -0.071 2.451 0.000) 2.452 3.982 ( 2.949 4.922 0.000) 5.738 4.074 ( 4.496 2.943 0.000) 5.373 4.082 ( -4.837 -2.840 0.000) 5.609 4.083 ( 0.334 -6.298 0.000) 6.307 4.142 ( -2.534 2.927 0.000) 3.872 4.146 ( 4.552 -3.235 0.000) 5.584 4.194 ( 1.730 2.479 0.000) 3.023 4.207 ( -2.334 -2.080 0.000) 3.126 4.261 ( 0.745 -3.359 0.000) 3.441 4.287 ( -2.645 -2.631 0.000) 3.730 4.294 ( 2.096 -5.028 0.000) 5.447 4.367 ( 1.556 2.245 0.000) 2.731 4.436 ( 0.513 -2.918 0.000) 2.963 4.461 ( 0.486 3.183 0.000) 3.220 4.476 ( 0.408 5.345 0.000) 5.360 4.566 ( -1.520 -6.799 0.000) 6.967 4.615 ( 0.251 -3.931 0.000) 3.939 4.665 ( 0.192 -4.101 0.000) 4.106 4.733 ( 1.291 -7.109 0.000) 7.226 4.764 ( -1.049 2.107 0.000) 2.354 4.794 ( 1.307 -1.455 0.000) 1.956 4.868 ( 12.365 6.222 0.000) 13.843 4.920 ( -0.661 0.687 0.000) 0.953 4.964 ( 0.307 -4.165 0.000) 4.176 4.975 ( 7.809 -4.949 0.000) 9.245 5.139 ( -2.620 6.005 0.000) 6.552 5.183 ( -1.388 2.538 0.000) 2.893 5.226 ( -0.956 -1.951 0.000) 2.173 5.230 ( -5.610 -1.944 0.000) 5.937 5.264 ( -2.558 3.442 0.000) 4.288 5.306 ( -1.550 -2.704 0.000) 3.117 5.425 ( -1.695 8.133 0.000) 8.308 5.542 ( 3.675 3.574 0.000) 5.126 5.552 ( -0.677 -1.700 0.000) 1.830 5.616 ( -5.329 -0.640 0.000) 5.367 5.627 ( -0.714 -5.414 0.000) 5.461 5.751 ( -3.457 -10.678 0.000) 11.223 5.804 ( -9.174 5.736 0.000) 10.820 5.871 ( 4.291 2.738 0.000) 5.090 5.944 ( 3.842 -4.820 0.000) 6.164 5.948 ( -6.620 -9.005 0.000) 11.177 6.305 ( -8.186 2.073 0.000) 8.444 6.337 ( -3.373 -1.873 0.000) 3.858 6.476 ( -2.479 5.548 0.000) 6.076 6.498 ( 0.048 1.742 0.000) 1.742 6.595 ( -8.303 2.441 0.000) 8.654 6.625 ( -8.927 -1.022 0.000) 8.985 6.627 ( -4.358 7.184 0.000) 8.402 6.711 ( -3.792 7.575 0.000) 8.471 6.792 ( -4.842 -8.420 0.000) 9.713 6.866 ( -3.359 -8.374 0.000) 9.022 6.866 ( 0.572 5.951 0.000) 5.978 6.956 ( 1.344 -1.620 0.000) 2.105 7.148 ( -1.956 8.803 0.000) 9.017 7.291 ( -5.987 -5.393 0.000) 8.058 7.364 ( 2.805 10.704 0.000) 11.065 7.374 ( -3.787 3.162 0.000) 4.933 7.442 ( -3.775 -3.161 0.000) 4.923 7.496 ( -2.980 -2.517 0.000) 3.901 7.523 ( 5.460 4.392 0.000) 7.007 7.580 ( 5.806 -0.236 0.000) 5.811 7.655 ( -0.982 6.613 0.000) 6.685 7.807 ( 1.810 -7.647 0.000) 7.858 7.824 ( 3.507 -0.200 0.000) 3.513 7.858 ( 1.969 -4.258 0.000) 4.691 7.960 ( 0.078 3.729 0.000) 3.730 8.022 ( -0.607 -1.761 0.000) 1.863 8.050 ( 1.919 5.110 0.000) 5.459 8.146 ( 2.051 -5.388 0.000) 5.765 8.234 ( -2.400 -1.682 0.000) 2.931 8.299 ( -1.733 -6.592 0.000) 6.816 8.580 ( 9.267 9.021 0.000) 12.933 8.723 ( 9.264 -6.747 0.000) 11.461 8.993 ( 0.069 7.320 0.000) 7.320 9.070 ( 1.961 4.221 0.000) 4.654 9.099 ( -2.085 -2.102 0.000) 2.961 9.135 ( 1.699 -2.862 0.000) 3.328 9.234 ( -6.461 2.976 0.000) 7.113 9.320 ( -6.025 -4.551 0.000) 7.550 10.840 ( 2.686 5.269 0.000) 5.914 10.934 ( 1.075 5.448 0.000) 5.553 10.937 ( 4.879 -5.100 0.000) 7.057 11.016 ( 5.157 -2.229 0.000) 5.618 11.084 ( 2.641 4.389 0.000) 5.122 11.205 ( 1.608 -7.827 0.000) 7.990 11.209 ( -4.090 6.235 0.000) 7.457 11.333 ( -3.483 -7.123 0.000) 7.929 11.616 ( 9.345 3.969 0.000) 10.153 11.698 ( 8.165 -4.861 0.000) 9.502 12.027 ( -2.371 2.491 0.000) 3.439 12.091 ( -1.284 -4.391 0.000) 4.575 12.127 ( 0.419 10.548 0.000) 10.556 12.344 ( 0.396 -13.206 0.000) 13.212 12.365 ( -5.580 2.662 0.000) 6.183 12.421 ( -6.822 -3.689 0.000) 7.755 12.815 ( 0.292 -0.812 0.000) 0.863 12.823 ( 1.975 -1.770 0.000) 2.652 12.841 ( 1.032 2.948 0.000) 3.123 12.886 ( 0.666 -2.166 0.000) 2.266 12.962 ( -1.617 2.435 0.000) 2.923 12.998 ( -0.940 -1.428 0.000) 1.710 13.233 ( -7.032 3.949 0.000) 8.065 13.256 ( -7.433 1.772 0.000) 7.641 13.815 ( 7.899 8.962 0.000) 11.947 13.945 ( 4.670 6.933 0.000) 8.359 13.948 ( 4.344 -4.798 0.000) 6.473 14.066 ( 4.218 -6.056 0.000) 7.380 14.223 ( 2.589 1.246 0.000) 2.873 14.287 ( 1.101 -5.184 0.000) 5.300 14.479 ( -4.323 2.937 0.000) 5.227 14.533 ( -3.917 -2.750 0.000) 4.786 19.373 ( 0.178 1.249 0.000) 1.262 19.391 ( -0.338 -0.711 0.000) 0.787 19.402 ( -1.445 1.104 0.000) 1.819 19.421 ( -1.420 -0.946 0.000) 1.706 19.424 ( -1.693 2.149 0.000) 2.735 19.461 ( -2.456 -1.717 0.000) 2.996 19.478 ( -3.417 1.479 0.000) 3.724 19.503 ( -3.875 -1.216 0.000) 4.061 19.832 ( 1.960 1.452 0.000) 2.439 19.852 ( 2.070 0.009 0.000) 2.070 19.884 ( 0.998 -0.259 0.000) 1.031 19.900 ( 1.354 -1.259 0.000) 1.849 19.924 ( -1.290 1.599 0.000) 2.055 19.948 ( -1.069 -0.110 0.000) 1.075 19.957 ( -1.444 0.222 0.000) 1.461 19.980 ( -1.300 -1.396 0.000) 1.908 21.913 ( 3.659 1.142 0.000) 3.833 21.940 ( 2.037 -1.172 0.000) 2.350 21.964 ( -0.039 2.428 0.000) 2.429 22.012 ( 1.147 -0.025 0.000) 1.147 22.017 ( 1.835 -3.367 0.000) 3.835 22.033 ( 0.108 -2.163 0.000) 2.166 22.178 ( -2.772 2.307 0.000) 3.607 22.225 ( -2.784 -2.871 0.000) 3.999 22.449 ( 3.852 2.338 0.000) 4.506 22.475 ( 3.492 2.722 0.000) 4.428 22.484 ( 3.353 -1.577 0.000) 3.705 22.523 ( 3.843 -2.574 0.000) 4.625 22.667 ( -1.793 0.698 0.000) 1.924 22.677 ( -2.290 -0.347 0.000) 2.317 22.703 ( -2.493 1.139 0.000) 2.740 22.722 ( -2.545 -0.920 0.000) 2.706 ======================= Grid point 22 (15/30) ======================= q-point: ( 0.44 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 10.049 7.979 0.000) 12.832 1.616 ( -0.821 5.513 0.000) 5.574 1.623 ( 6.967 -6.577 0.000) 9.581 1.719 ( -0.805 -5.080 0.000) 5.143 1.811 ( -8.361 8.127 0.000) 11.660 1.831 ( -0.959 7.072 0.000) 7.137 1.860 ( -7.604 3.843 0.000) 8.520 1.938 ( -1.754 -4.152 0.000) 4.507 2.110 ( -7.185 10.724 0.000) 12.909 2.117 ( -4.067 0.797 0.000) 4.144 2.223 ( 1.025 -8.144 0.000) 8.208 2.250 ( -1.601 0.573 0.000) 1.700 2.377 ( 6.502 0.871 0.000) 6.560 2.406 ( 3.099 0.770 0.000) 3.193 2.462 ( -3.728 4.903 0.000) 6.159 2.547 ( -4.787 2.922 0.000) 5.608 2.604 ( 4.827 3.898 0.000) 6.204 2.615 ( 2.744 9.708 0.000) 10.088 2.665 ( 4.308 6.415 0.000) 7.727 2.722 ( -0.076 4.677 0.000) 4.678 2.787 ( 1.936 -4.546 0.000) 4.940 2.791 ( -4.864 -2.753 0.000) 5.590 2.805 ( 1.547 4.962 0.000) 5.198 2.902 ( -2.312 -2.334 0.000) 3.285 2.978 ( -4.587 2.495 0.000) 5.222 3.021 ( -5.278 -2.191 0.000) 5.714 3.041 ( 1.397 -7.909 0.000) 8.032 3.085 ( -1.721 -11.337 0.000) 11.466 3.228 ( 2.799 4.887 0.000) 5.632 3.233 ( 2.902 0.112 0.000) 2.904 3.328 ( 2.942 -6.614 0.000) 7.239 3.341 ( 3.513 2.457 0.000) 4.287 3.362 ( -1.233 -3.739 0.000) 3.937 3.368 ( 0.479 3.356 0.000) 3.390 3.488 ( 2.073 -5.176 0.000) 5.576 3.492 ( 2.615 2.277 0.000) 3.467 3.516 ( 3.141 -5.514 0.000) 6.346 3.565 ( -0.189 0.118 0.000) 0.223 3.587 ( -1.353 -3.667 0.000) 3.909 3.597 ( 0.092 -3.665 0.000) 3.666 3.662 ( -2.365 7.800 0.000) 8.151 3.672 ( -6.779 10.065 0.000) 12.135 3.793 ( -4.359 -2.267 0.000) 4.913 3.796 ( -3.695 -4.645 0.000) 5.936 3.820 ( 5.029 10.840 0.000) 11.950 3.872 ( 2.511 7.928 0.000) 8.316 3.933 ( 5.923 2.778 0.000) 6.542 3.943 ( 4.434 -1.270 0.000) 4.612 4.015 ( 4.314 -2.766 0.000) 5.124 4.038 ( 4.232 1.303 0.000) 4.428 4.066 ( -0.459 -7.202 0.000) 7.217 4.080 ( -1.110 -4.709 0.000) 4.838 4.120 ( -2.109 1.028 0.000) 2.346 4.129 ( 0.975 3.534 0.000) 3.666 4.186 ( -1.672 -0.321 0.000) 1.703 4.192 ( -0.931 -4.162 0.000) 4.265 4.292 ( 2.106 -1.764 0.000) 2.747 4.336 ( 2.598 4.942 0.000) 5.583 4.350 ( 0.403 3.917 0.000) 3.938 4.357 ( 3.763 -4.414 0.000) 5.800 4.468 ( 15.373 -3.313 0.000) 15.725 4.520 ( 1.533 0.051 0.000) 1.534 4.530 ( 3.890 -8.683 0.000) 9.515 4.551 ( 2.330 -3.851 0.000) 4.501 4.589 ( 13.084 -1.066 0.000) 13.127 4.639 ( 7.018 -6.502 0.000) 9.567 4.726 ( 4.849 0.992 0.000) 4.950 4.764 ( 0.007 2.809 0.000) 2.809 4.791 ( 6.687 -5.524 0.000) 8.674 4.817 ( 1.670 -3.030 0.000) 3.460 4.849 ( -6.166 1.472 0.000) 6.339 4.904 ( -7.431 -4.026 0.000) 8.451 4.947 ( -5.357 5.491 0.000) 7.671 5.005 ( -10.680 2.098 0.000) 10.884 5.052 ( -4.361 -5.491 0.000) 7.012 5.061 ( -10.712 -4.543 0.000) 11.635 5.174 ( 3.206 2.241 0.000) 3.912 5.192 ( -0.404 5.239 0.000) 5.255 5.195 ( 2.956 -0.114 0.000) 2.959 5.283 ( -2.334 -3.489 0.000) 4.198 5.426 ( 0.563 6.607 0.000) 6.631 5.515 ( -6.019 2.492 0.000) 6.515 5.567 ( -1.523 -7.537 0.000) 7.690 5.568 ( -4.598 -3.565 0.000) 5.818 5.642 ( 7.154 4.850 0.000) 8.643 5.724 ( 0.712 9.067 0.000) 9.095 5.730 ( 5.856 -4.367 0.000) 7.305 5.872 ( -4.367 -6.066 0.000) 7.474 6.000 ( 5.630 0.348 0.000) 5.641 6.036 ( 6.390 -3.088 0.000) 7.097 6.113 ( -8.309 2.807 0.000) 8.770 6.197 ( -8.792 -7.067 0.000) 11.280 6.403 ( -2.069 2.404 0.000) 3.171 6.422 ( -6.070 2.982 0.000) 6.763 6.448 ( -5.108 -2.311 0.000) 5.606 6.463 ( -5.640 -1.727 0.000) 5.899 6.600 ( 2.963 9.312 0.000) 9.772 6.666 ( -2.642 8.322 0.000) 8.731 6.754 ( 1.771 -5.680 0.000) 5.950 6.814 ( -2.998 -5.992 0.000) 6.700 6.939 ( 5.295 6.191 0.000) 8.147 7.039 ( 5.121 -2.881 0.000) 5.876 7.059 ( -6.175 5.473 0.000) 8.251 7.151 ( -6.450 -3.099 0.000) 7.156 7.350 ( 2.038 2.394 0.000) 3.144 7.398 ( 0.125 2.562 0.000) 2.565 7.411 ( -0.344 -3.398 0.000) 3.415 7.426 ( -3.363 -0.201 0.000) 3.369 7.595 ( 2.166 8.252 0.000) 8.531 7.629 ( -1.462 9.344 0.000) 9.457 7.703 ( 5.674 -1.389 0.000) 5.841 7.793 ( -2.992 -4.578 0.000) 5.469 7.904 ( 3.542 -1.634 0.000) 3.901 7.918 ( 3.648 -2.502 0.000) 4.424 7.952 ( -1.212 -0.062 0.000) 1.213 7.985 ( -2.794 -1.971 0.000) 3.420 8.107 ( 3.446 3.323 0.000) 4.788 8.176 ( -3.227 0.834 0.000) 3.333 8.193 ( 2.592 -5.713 0.000) 6.274 8.250 ( -2.923 -6.210 0.000) 6.863 8.771 ( 9.401 8.980 0.000) 13.000 8.909 ( 8.758 -6.290 0.000) 10.782 8.937 ( -6.290 7.488 0.000) 9.779 9.046 ( -3.837 -3.393 0.000) 5.122 9.095 ( 0.735 4.237 0.000) 4.300 9.125 ( -3.555 4.108 0.000) 5.433 9.164 ( 1.540 -3.151 0.000) 3.507 9.215 ( -3.953 -4.375 0.000) 5.896 10.885 ( 1.994 7.002 0.000) 7.280 10.922 ( -1.554 7.619 0.000) 7.776 11.023 ( 3.502 -7.490 0.000) 8.268 11.064 ( -0.148 -4.873 0.000) 4.875 11.126 ( 1.096 2.157 0.000) 2.420 11.150 ( -1.813 5.968 0.000) 6.237 11.235 ( 1.872 -6.758 0.000) 7.012 11.277 ( -2.276 -7.182 0.000) 7.534 11.808 ( 9.536 3.315 0.000) 10.096 11.857 ( 7.462 -0.922 0.000) 7.518 11.962 ( -4.767 3.488 0.000) 5.907 12.003 ( -7.245 -0.277 0.000) 7.250 12.174 ( 3.926 5.992 0.000) 7.163 12.275 ( -5.654 -0.611 0.000) 5.687 12.326 ( -0.182 -5.471 0.000) 5.474 12.343 ( -0.738 -11.507 0.000) 11.530 12.826 ( 0.993 1.350 0.000) 1.676 12.848 ( -0.735 2.278 0.000) 2.393 12.856 ( 1.212 -1.717 0.000) 2.102 12.879 ( -1.120 -0.998 0.000) 1.500 12.988 ( 3.956 2.629 0.000) 4.750 13.029 ( 3.695 -1.576 0.000) 4.017 13.096 ( -6.378 3.085 0.000) 7.085 13.125 ( -5.663 0.231 0.000) 5.668 13.973 ( 6.241 4.940 0.000) 7.959 14.002 ( 1.119 6.097 0.000) 6.198 14.013 ( 2.892 1.348 0.000) 3.190 14.091 ( -1.959 -2.955 0.000) 3.545 14.301 ( 4.737 -2.030 0.000) 5.154 14.316 ( 2.685 -3.176 0.000) 4.158 14.379 ( -4.801 1.338 0.000) 4.984 14.427 ( -6.169 -3.278 0.000) 6.986 19.380 ( 0.345 0.783 0.000) 0.856 19.383 ( -0.439 0.979 0.000) 1.072 19.388 ( 0.218 0.439 0.000) 0.490 19.401 ( -0.561 -0.995 0.000) 1.143 19.403 ( -0.090 0.460 0.000) 0.469 19.421 ( -2.140 1.272 0.000) 2.489 19.423 ( -0.890 -1.060 0.000) 1.384 19.440 ( -2.278 -0.808 0.000) 2.417 19.867 ( 1.634 1.643 0.000) 2.317 19.890 ( 1.737 0.497 0.000) 1.807 19.898 ( -1.421 1.677 0.000) 2.198 19.907 ( 1.145 -0.494 0.000) 1.247 19.922 ( -1.452 0.682 0.000) 1.604 19.930 ( 1.357 -1.580 0.000) 2.082 19.930 ( -1.226 -0.606 0.000) 1.367 19.954 ( -1.199 -1.553 0.000) 1.962 21.945 ( 0.556 2.947 0.000) 2.999 21.957 ( -0.571 3.504 0.000) 3.550 21.992 ( 2.755 -1.185 0.000) 2.999 22.028 ( -0.674 -3.922 0.000) 3.979 22.056 ( 2.157 -1.394 0.000) 2.568 22.075 ( 4.136 -2.389 0.000) 4.777 22.115 ( -3.330 1.373 0.000) 3.602 22.158 ( -3.893 -2.936 0.000) 4.876 22.532 ( 4.228 1.460 0.000) 4.473 22.554 ( 3.973 2.571 0.000) 4.732 22.554 ( 3.334 -0.899 0.000) 3.453 22.592 ( 1.497 -1.504 0.000) 2.122 22.622 ( -2.543 0.344 0.000) 2.566 22.627 ( -1.420 -0.331 0.000) 1.458 22.641 ( -3.586 1.815 0.000) 4.019 22.670 ( -2.776 -1.330 0.000) 3.078 ======================= Grid point 45 (16/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 0.000 0.000 32.951) 32.951 0.710 ( 0.000 0.000 32.900) 32.900 1.059 ( 0.000 0.000 47.607) 47.607 1.313 ( 0.000 0.000 -19.699) 19.699 1.379 ( 0.000 0.000 -29.853) 29.853 1.627 ( 0.000 0.000 8.021) 8.021 1.641 ( 0.000 0.000 -1.742) 1.742 1.693 ( 0.000 0.000 -4.239) 4.239 1.793 ( 0.000 0.000 -7.385) 7.385 1.845 ( 0.000 0.000 -13.456) 13.456 1.876 ( 0.000 0.000 9.878) 9.878 2.020 ( 0.000 0.000 4.381) 4.381 2.027 ( 0.000 0.000 -1.854) 1.854 2.150 ( 0.000 0.000 -14.983) 14.983 2.260 ( 0.000 0.000 -2.126) 2.126 2.270 ( 0.000 0.000 -9.613) 9.613 2.371 ( 0.000 0.000 -10.073) 10.073 2.386 ( 0.000 0.000 -0.636) 0.636 2.465 ( 0.000 0.000 12.836) 12.836 2.648 ( 0.000 0.000 4.519) 4.519 2.688 ( 0.000 0.000 -9.543) 9.543 2.707 ( 0.000 0.000 1.606) 1.606 2.717 ( 0.000 0.000 -2.331) 2.331 2.747 ( 0.000 0.000 13.065) 13.065 2.808 ( 0.000 0.000 -8.191) 8.191 2.883 ( 0.000 0.000 -3.478) 3.478 2.927 ( 0.000 0.000 -0.298) 0.298 2.957 ( 0.000 0.000 4.408) 4.408 3.006 ( 0.000 0.000 1.482) 1.482 3.148 ( 0.000 0.000 -3.806) 3.806 3.160 ( 0.000 0.000 -0.931) 0.931 3.160 ( 0.000 0.000 -14.021) 14.021 3.241 ( 0.000 0.000 9.012) 9.012 3.261 ( 0.000 0.000 8.741) 8.741 3.321 ( 0.000 0.000 5.264) 5.264 3.408 ( 0.000 0.000 8.426) 8.426 3.480 ( 0.000 0.000 6.190) 6.190 3.487 ( 0.000 0.000 0.837) 0.837 3.579 ( 0.000 0.000 8.510) 8.510 3.613 ( 0.000 0.000 -4.446) 4.446 3.633 ( 0.000 0.000 -16.540) 16.540 3.703 ( 0.000 0.000 5.168) 5.168 3.763 ( 0.000 0.000 10.010) 10.010 3.779 ( 0.000 0.000 -9.453) 9.453 3.843 ( 0.000 0.000 -0.581) 0.581 3.922 ( 0.000 0.000 6.200) 6.200 3.962 ( 0.000 0.000 -6.365) 6.365 4.001 ( 0.000 0.000 -0.129) 0.129 4.039 ( 0.000 0.000 5.965) 5.965 4.048 ( 0.000 0.000 1.632) 1.632 4.054 ( 0.000 0.000 -3.341) 3.341 4.119 ( 0.000 0.000 -0.943) 0.943 4.191 ( 0.000 0.000 -10.086) 10.086 4.236 ( 0.000 0.000 5.455) 5.455 4.245 ( 0.000 0.000 -6.026) 6.026 4.288 ( 0.000 0.000 4.177) 4.177 4.298 ( 0.000 0.000 -3.880) 3.880 4.347 ( 0.000 0.000 7.795) 7.795 4.373 ( 0.000 0.000 -3.109) 3.109 4.386 ( 0.000 0.000 10.121) 10.121 4.458 ( 0.000 0.000 3.735) 3.735 4.537 ( 0.000 0.000 1.542) 1.542 4.562 ( 0.000 0.000 -5.868) 5.868 4.575 ( 0.000 0.000 -3.396) 3.396 4.621 ( 0.000 0.000 -6.051) 6.051 4.678 ( 0.000 0.000 -5.248) 5.248 4.686 ( 0.000 0.000 -1.952) 1.952 4.723 ( 0.000 0.000 -1.612) 1.612 4.793 ( 0.000 0.000 1.062) 1.062 4.814 ( 0.000 0.000 7.001) 7.001 4.832 ( 0.000 0.000 4.413) 4.413 4.875 ( 0.000 0.000 0.778) 0.778 4.977 ( 0.000 0.000 12.020) 12.020 5.140 ( 0.000 0.000 7.446) 7.446 5.143 ( 0.000 0.000 -3.430) 3.430 5.154 ( 0.000 0.000 -3.473) 3.473 5.243 ( 0.000 0.000 -10.066) 10.066 5.337 ( 0.000 0.000 -6.922) 6.922 5.338 ( 0.000 0.000 -1.313) 1.313 5.365 ( 0.000 0.000 -3.091) 3.091 5.526 ( 0.000 0.000 4.767) 4.767 5.572 ( 0.000 0.000 -1.516) 1.516 5.661 ( 0.000 0.000 -7.703) 7.703 5.695 ( 0.000 0.000 5.584) 5.584 5.781 ( 0.000 0.000 -14.516) 14.516 5.812 ( 0.000 0.000 -6.990) 6.990 6.031 ( 0.000 0.000 7.180) 7.180 6.164 ( 0.000 0.000 -4.155) 4.155 6.195 ( 0.000 0.000 9.188) 9.188 6.198 ( 0.000 0.000 0.288) 0.288 6.211 ( 0.000 0.000 -0.617) 0.617 6.269 ( 0.000 0.000 5.701) 5.701 6.422 ( 0.000 0.000 7.709) 7.709 6.458 ( 0.000 0.000 7.612) 7.612 6.480 ( 0.000 0.000 12.754) 12.754 6.520 ( 0.000 0.000 4.482) 4.482 6.603 ( 0.000 0.000 -5.317) 5.317 6.699 ( 0.000 0.000 -8.230) 8.230 6.810 ( 0.000 0.000 1.662) 1.662 6.856 ( 0.000 0.000 -2.165) 2.165 6.976 ( 0.000 0.000 -11.804) 11.804 7.011 ( 0.000 0.000 -11.749) 11.749 7.255 ( 0.000 0.000 6.628) 6.628 7.348 ( 0.000 0.000 -0.333) 0.333 7.354 ( 0.000 0.000 -0.432) 0.432 7.394 ( 0.000 0.000 -5.477) 5.477 7.397 ( 0.000 0.000 8.294) 8.294 7.506 ( 0.000 0.000 8.018) 8.018 7.562 ( 0.000 0.000 4.747) 4.747 7.572 ( 0.000 0.000 -3.057) 3.057 7.607 ( 0.000 0.000 0.626) 0.626 7.710 ( 0.000 0.000 7.350) 7.350 7.715 ( 0.000 0.000 -6.950) 6.950 7.860 ( 0.000 0.000 -6.487) 6.487 8.035 ( 0.000 0.000 3.304) 3.304 8.106 ( 0.000 0.000 -2.945) 2.945 8.231 ( 0.000 0.000 3.896) 3.896 8.264 ( 0.000 0.000 2.530) 2.530 8.300 ( 0.000 0.000 -0.900) 0.900 8.324 ( 0.000 0.000 -2.641) 2.641 8.569 ( 0.000 0.000 1.506) 1.506 8.634 ( 0.000 0.000 3.987) 3.987 8.697 ( 0.000 0.000 -11.575) 11.575 8.715 ( 0.000 0.000 -3.062) 3.062 9.217 ( 0.000 0.000 7.485) 7.485 9.273 ( 0.000 0.000 1.330) 1.330 9.304 ( 0.000 0.000 -1.340) 1.340 9.314 ( 0.000 0.000 -2.228) 2.228 10.588 ( 0.000 0.000 0.889) 0.889 10.617 ( 0.000 0.000 -1.742) 1.742 10.694 ( 0.000 0.000 0.582) 0.582 10.702 ( 0.000 0.000 -0.151) 0.151 10.951 ( 0.000 0.000 7.982) 7.982 11.089 ( 0.000 0.000 -0.361) 0.361 11.101 ( 0.000 0.000 -1.582) 1.582 11.161 ( 0.000 0.000 -11.584) 11.584 11.703 ( 0.000 0.000 12.813) 12.813 11.744 ( 0.000 0.000 10.407) 10.407 11.949 ( 0.000 0.000 -9.968) 9.968 12.003 ( 0.000 0.000 -13.154) 13.154 12.487 ( 0.000 0.000 7.920) 7.920 12.544 ( 0.000 0.000 4.823) 4.823 12.605 ( 0.000 0.000 -3.211) 3.211 12.633 ( 0.000 0.000 -3.091) 3.091 12.892 ( 0.000 0.000 1.452) 1.452 12.903 ( 0.000 0.000 0.662) 0.662 12.916 ( 0.000 0.000 -0.560) 0.560 12.919 ( 0.000 0.000 -0.806) 0.806 13.192 ( 0.000 0.000 3.516) 3.516 13.229 ( 0.000 0.000 3.220) 3.220 13.287 ( 0.000 0.000 -5.144) 5.144 13.352 ( 0.000 0.000 -7.595) 7.595 13.542 ( 0.000 0.000 3.689) 3.689 13.604 ( 0.000 0.000 -2.087) 2.087 13.695 ( 0.000 0.000 1.502) 1.502 13.727 ( 0.000 0.000 -1.243) 1.243 14.238 ( 0.000 0.000 8.602) 8.602 14.402 ( 0.000 0.000 -5.952) 5.952 14.421 ( 0.000 0.000 1.993) 1.993 14.466 ( 0.000 0.000 -1.867) 1.867 19.351 ( 0.000 0.000 0.310) 0.310 19.359 ( 0.000 0.000 -0.353) 0.353 19.419 ( 0.000 0.000 0.394) 0.394 19.434 ( 0.000 0.000 -1.102) 1.102 19.535 ( 0.000 0.000 3.791) 3.791 19.579 ( 0.000 0.000 1.147) 1.147 19.608 ( 0.000 0.000 -1.394) 1.394 19.622 ( 0.000 0.000 -4.250) 4.250 19.755 ( 0.000 0.000 1.145) 1.145 19.778 ( 0.000 0.000 -0.860) 0.860 19.830 ( 0.000 0.000 3.960) 3.960 19.908 ( 0.000 0.000 -3.109) 3.109 19.998 ( 0.000 0.000 0.098) 0.098 20.000 ( 0.000 0.000 -0.091) 0.091 20.005 ( 0.000 0.000 0.386) 0.386 20.011 ( 0.000 0.000 -0.146) 0.146 21.716 ( 0.000 0.000 2.026) 2.026 21.769 ( 0.000 0.000 -2.593) 2.593 21.999 ( 0.000 0.000 0.610) 0.610 22.015 ( 0.000 0.000 -0.879) 0.879 22.141 ( 0.000 0.000 3.202) 3.202 22.214 ( 0.000 0.000 1.827) 1.827 22.219 ( 0.000 0.000 -3.724) 3.724 22.253 ( 0.000 0.000 -1.624) 1.624 22.370 ( 0.000 0.000 0.593) 0.593 22.375 ( 0.000 0.000 0.051) 0.051 22.411 ( 0.000 0.000 0.334) 0.334 22.418 ( 0.000 0.000 -0.317) 0.317 22.702 ( 0.000 0.000 0.579) 0.579 22.715 ( 0.000 0.000 -0.531) 0.531 22.778 ( 0.000 0.000 2.092) 2.092 22.820 ( 0.000 0.000 -1.535) 1.535 ======================= Grid point 46 (17/30) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 16.559 0.000 18.250) 24.643 0.819 ( 10.740 0.000 25.989) 28.120 1.312 ( -1.766 0.000 -26.173) 26.232 1.414 ( 3.221 0.000 -27.296) 27.485 1.594 ( 2.075 0.000 5.477) 5.857 1.603 ( 37.537 0.000 32.080) 49.378 1.726 ( 3.266 0.000 -1.555) 3.617 1.792 ( 9.217 0.000 0.946) 9.265 1.878 ( 4.060 0.000 1.954) 4.506 1.905 ( 1.225 0.000 0.857) 1.495 2.063 ( 16.938 0.000 0.174) 16.939 2.088 ( 9.526 0.000 2.513) 9.852 2.113 ( 7.499 0.000 2.179) 7.809 2.282 ( 10.296 0.000 1.358) 10.386 2.318 ( 4.977 0.000 -5.358) 7.313 2.344 ( 5.782 0.000 0.511) 5.805 2.409 ( 3.400 0.000 2.014) 3.951 2.489 ( -0.644 0.000 4.883) 4.925 2.499 ( 11.392 0.000 -18.425) 21.662 2.648 ( 5.264 0.000 10.691) 11.916 2.660 ( 3.380 0.000 -14.419) 14.810 2.671 ( -0.759 0.000 3.882) 3.955 2.699 ( -1.683 0.000 -1.620) 2.336 2.803 ( 3.280 0.000 7.038) 7.764 2.837 ( 1.757 0.000 -7.028) 7.244 2.866 ( -2.305 0.000 -2.426) 3.346 2.920 ( 0.881 0.000 -0.938) 1.287 2.999 ( -2.786 0.000 7.381) 7.889 3.069 ( -5.249 0.000 -0.770) 5.306 3.084 ( 1.070 0.000 4.294) 4.425 3.102 ( 5.458 0.000 -1.046) 5.557 3.147 ( -2.728 0.000 -2.455) 3.670 3.180 ( 1.103 0.000 -0.659) 1.285 3.255 ( -7.887 0.000 -5.872) 9.833 3.292 ( 6.247 0.000 -8.049) 10.189 3.381 ( -1.769 0.000 5.188) 5.482 3.447 ( -8.923 0.000 -2.029) 9.151 3.491 ( -8.653 0.000 -1.327) 8.754 3.542 ( 3.543 0.000 5.300) 6.375 3.552 ( -2.611 0.000 -0.234) 2.622 3.604 ( -1.543 0.000 3.356) 3.694 3.615 ( -3.250 0.000 2.078) 3.858 3.690 ( -3.735 0.000 0.533) 3.773 3.745 ( -8.914 0.000 -5.140) 10.289 3.765 ( -7.903 0.000 -7.809) 11.110 3.817 ( -3.446 0.000 -6.867) 7.683 3.951 ( -2.434 0.000 3.682) 4.414 3.987 ( -2.634 0.000 -0.778) 2.747 4.025 ( 5.352 0.000 4.511) 7.000 4.078 ( 2.411 0.000 0.382) 2.441 4.105 ( -2.218 0.000 -1.762) 2.833 4.160 ( -0.917 0.000 -3.598) 3.713 4.211 ( -1.470 0.000 6.517) 6.680 4.216 ( 3.931 0.000 6.990) 8.019 4.228 ( 0.604 0.000 3.278) 3.333 4.299 ( 0.460 0.000 -1.368) 1.443 4.300 ( -5.745 0.000 -1.437) 5.922 4.370 ( 7.873 0.000 -3.802) 8.743 4.418 ( 2.027 0.000 7.730) 7.992 4.418 ( 2.862 0.000 4.154) 5.044 4.481 ( -3.200 0.000 7.550) 8.200 4.515 ( -1.180 0.000 0.272) 1.211 4.557 ( -2.895 0.000 -2.345) 3.725 4.570 ( -6.234 0.000 -2.563) 6.740 4.670 ( 1.067 0.000 -8.586) 8.652 4.672 ( -0.112 0.000 0.954) 0.961 4.686 ( 3.054 0.000 2.344) 3.850 4.735 ( 0.533 0.000 -0.857) 1.010 4.773 ( 3.869 0.000 -2.469) 4.590 4.798 ( -0.805 0.000 2.257) 2.397 4.852 ( -1.325 0.000 0.567) 1.441 4.935 ( -3.918 0.000 6.267) 7.391 4.948 ( 6.875 0.000 -2.607) 7.352 5.035 ( -7.111 0.000 -5.465) 8.968 5.111 ( 0.321 0.000 5.956) 5.964 5.166 ( 0.141 0.000 -2.395) 2.399 5.288 ( 1.315 0.000 -8.360) 8.463 5.311 ( -1.237 0.000 -6.142) 6.265 5.326 ( -0.454 0.000 4.953) 4.973 5.384 ( 0.248 0.000 0.387) 0.459 5.534 ( -3.610 0.000 3.060) 4.733 5.563 ( 2.900 0.000 4.253) 5.147 5.670 ( -2.468 0.000 0.474) 2.513 5.671 ( -0.311 0.000 -10.040) 10.045 5.794 ( 1.598 0.000 -8.347) 8.498 5.809 ( 1.542 0.000 -7.418) 7.577 6.004 ( -3.049 0.000 6.166) 6.879 6.113 ( -4.884 0.000 -3.112) 5.791 6.188 ( 0.831 0.000 5.660) 5.720 6.260 ( 4.562 0.000 3.508) 5.755 6.284 ( 2.850 0.000 -0.361) 2.873 6.317 ( 0.982 0.000 4.807) 4.907 6.391 ( -2.914 0.000 -1.693) 3.370 6.394 ( -2.359 0.000 7.693) 8.047 6.480 ( -2.401 0.000 4.703) 5.280 6.507 ( 1.212 0.000 -3.355) 3.568 6.642 ( 2.563 0.000 1.482) 2.960 6.660 ( -5.575 0.000 -0.718) 5.621 6.795 ( 3.522 0.000 -1.249) 3.737 6.891 ( -7.686 0.000 -8.515) 11.470 6.960 ( 6.195 0.000 -0.848) 6.253 7.068 ( 5.966 0.000 -8.190) 10.132 7.150 ( -6.715 0.000 10.528) 12.487 7.247 ( -5.414 0.000 5.365) 7.622 7.279 ( -4.940 0.000 0.296) 4.949 7.346 ( -5.474 0.000 -7.313) 9.134 7.483 ( -0.508 0.000 7.146) 7.164 7.517 ( 4.528 0.000 1.225) 4.691 7.597 ( 2.325 0.000 3.545) 4.239 7.607 ( -1.247 0.000 0.855) 1.512 7.639 ( 4.957 0.000 -3.690) 6.180 7.709 ( 2.201 0.000 -6.212) 6.590 7.780 ( 3.611 0.000 7.698) 8.503 7.912 ( -1.734 0.000 -1.656) 2.397 8.051 ( -0.267 0.000 -1.951) 1.969 8.079 ( -5.945 0.000 -1.590) 6.154 8.139 ( -3.815 0.000 2.242) 4.425 8.162 ( -5.934 0.000 0.993) 6.016 8.213 ( -0.714 0.000 0.433) 0.835 8.233 ( -1.052 0.000 -1.492) 1.826 8.627 ( 3.627 0.000 3.892) 5.320 8.657 ( 1.935 0.000 2.746) 3.359 8.706 ( 0.939 0.000 -1.690) 1.933 8.759 ( 2.954 0.000 -5.507) 6.250 9.088 ( -0.639 0.000 4.191) 4.240 9.173 ( -5.826 0.000 -2.805) 6.466 9.413 ( 2.430 0.000 2.015) 3.157 9.513 ( 4.264 0.000 -9.141) 10.086 10.643 ( 5.219 0.000 -0.315) 5.229 10.647 ( 2.834 0.000 -0.643) 2.906 10.765 ( 5.484 0.000 0.448) 5.502 10.787 ( 6.829 0.000 -2.181) 7.168 10.944 ( -0.747 0.000 7.369) 7.407 11.120 ( 0.308 0.000 -6.214) 6.221 11.148 ( 5.589 0.000 -0.597) 5.620 11.176 ( 2.464 0.000 -5.858) 6.355 11.690 ( -1.351 0.000 10.431) 10.518 11.746 ( 1.362 0.000 11.903) 11.981 11.926 ( -2.943 0.000 -11.152) 11.533 11.995 ( 0.393 0.000 -10.916) 10.923 12.400 ( -6.311 0.000 8.196) 10.344 12.541 ( -5.166 0.000 -4.925) 7.138 12.587 ( 3.068 0.000 5.214) 6.050 12.684 ( 4.033 0.000 -3.264) 5.189 12.780 ( -5.127 0.000 4.624) 6.904 12.822 ( -4.862 0.000 0.078) 4.862 12.954 ( -1.166 0.000 -1.123) 1.619 12.957 ( 1.488 0.000 -1.227) 1.929 13.150 ( -3.198 0.000 3.385) 4.657 13.172 ( -6.028 0.000 5.115) 7.906 13.193 ( -5.105 0.000 2.024) 5.492 13.343 ( -3.510 0.000 -9.711) 10.326 13.463 ( -1.367 0.000 1.840) 2.292 13.523 ( -1.600 0.000 -2.302) 2.803 13.859 ( 10.291 0.000 0.090) 10.291 13.860 ( 8.926 0.000 0.046) 8.926 14.249 ( 0.794 0.000 8.570) 8.606 14.412 ( 0.791 0.000 -5.909) 5.961 14.485 ( 2.488 0.000 1.033) 2.694 14.520 ( 3.816 0.000 -1.690) 4.174 19.339 ( -0.955 0.000 -0.130) 0.964 19.341 ( -0.019 0.000 -0.520) 0.521 19.434 ( 0.309 0.000 0.167) 0.351 19.441 ( -0.578 0.000 -0.469) 0.745 19.541 ( -0.348 0.000 3.529) 3.546 19.557 ( -2.032 0.000 0.888) 2.218 19.582 ( -1.768 0.000 -0.741) 1.917 19.629 ( 0.202 0.000 -4.191) 4.196 19.778 ( 1.870 0.000 0.717) 2.002 19.786 ( -0.319 0.000 0.978) 1.028 19.816 ( 0.283 0.000 2.177) 2.195 19.884 ( -1.877 0.000 -3.369) 3.857 19.960 ( -1.266 0.000 0.182) 1.279 19.964 ( -1.200 0.000 -0.135) 1.207 20.036 ( 0.815 0.000 0.510) 0.962 20.039 ( -0.089 0.000 0.646) 0.652 21.741 ( 3.205 0.000 3.402) 4.674 21.812 ( 4.042 0.000 -3.102) 5.095 21.992 ( -1.955 0.000 -0.766) 2.099 21.994 ( -0.605 0.000 -1.212) 1.354 22.141 ( 0.030 0.000 3.590) 3.590 22.170 ( -3.826 0.000 2.213) 4.420 22.200 ( -2.319 0.000 -1.568) 2.800 22.235 ( -0.035 0.000 -3.540) 3.541 22.366 ( -0.326 0.000 0.677) 0.751 22.375 ( 0.049 0.000 -0.186) 0.192 22.431 ( 1.867 0.000 0.602) 1.962 22.442 ( 2.242 0.000 -0.394) 2.277 22.691 ( -0.555 0.000 0.596) 0.814 22.704 ( -0.698 0.000 -0.527) 0.875 22.777 ( -0.635 0.000 2.062) 2.157 22.815 ( -0.781 0.000 -1.334) 1.546 ======================= Grid point 47 (18/30) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 14.286 0.000 15.136) 20.813 1.234 ( 24.371 0.000 -2.661) 24.516 1.326 ( 3.745 0.000 -10.139) 10.809 1.459 ( -0.070 0.000 -17.536) 17.537 1.550 ( -6.729 0.000 3.108) 7.412 1.681 ( -4.671 0.000 -8.374) 9.588 1.907 ( 2.660 0.000 -1.121) 2.887 1.923 ( 5.362 0.000 -1.998) 5.722 2.015 ( 3.506 0.000 12.919) 13.386 2.140 ( 9.924 0.000 4.335) 10.830 2.244 ( -0.486 0.000 6.272) 6.291 2.257 ( -3.573 0.000 4.613) 5.835 2.383 ( 2.979 0.000 9.610) 10.061 2.401 ( 7.200 0.000 8.280) 10.972 2.465 ( 3.997 0.000 -1.567) 4.293 2.500 ( 0.137 0.000 3.133) 3.136 2.525 ( -5.730 0.000 -2.390) 6.208 2.562 ( 31.395 0.000 18.884) 36.637 2.673 ( 5.567 0.000 1.212) 5.697 2.676 ( 15.095 0.000 -2.541) 15.308 2.683 ( 2.783 0.000 -2.397) 3.673 2.786 ( -0.858 0.000 5.803) 5.866 2.813 ( 6.899 0.000 -1.731) 7.113 2.813 ( -0.952 0.000 -2.918) 3.070 2.849 ( 7.485 0.000 -3.926) 8.452 2.890 ( 1.714 0.000 2.182) 2.774 2.953 ( -4.276 0.000 0.355) 4.290 3.035 ( 10.487 0.000 -7.361) 12.813 3.108 ( -11.024 0.000 -4.271) 11.822 3.153 ( 15.882 0.000 -10.342) 18.952 3.185 ( 13.155 0.000 -7.067) 14.933 3.189 ( -0.918 0.000 1.330) 1.616 3.210 ( 3.840 0.000 1.753) 4.221 3.233 ( 10.273 0.000 -0.488) 10.285 3.295 ( -6.470 0.000 1.894) 6.741 3.297 ( 3.526 0.000 -8.357) 9.070 3.341 ( -1.764 0.000 -6.980) 7.199 3.416 ( -2.917 0.000 -6.765) 7.367 3.447 ( 1.122 0.000 4.085) 4.236 3.575 ( 3.214 0.000 -5.170) 6.088 3.625 ( 0.787 0.000 0.910) 1.204 3.631 ( -2.582 0.000 1.183) 2.840 3.653 ( 3.946 0.000 1.055) 4.085 3.671 ( 3.280 0.000 -1.002) 3.430 3.707 ( 2.961 0.000 -1.902) 3.520 3.729 ( -3.796 0.000 -0.546) 3.835 3.854 ( -5.417 0.000 -2.892) 6.141 3.890 ( -3.368 0.000 -6.014) 6.893 4.055 ( -5.942 0.000 -0.326) 5.951 4.071 ( -2.717 0.000 3.375) 4.332 4.087 ( -3.477 0.000 2.606) 4.345 4.111 ( -2.982 0.000 -1.059) 3.165 4.179 ( 2.151 0.000 -2.016) 2.948 4.179 ( -2.295 0.000 2.333) 3.272 4.254 ( -6.243 0.000 1.925) 6.533 4.260 ( 1.626 0.000 -2.141) 2.688 4.285 ( -1.612 0.000 5.718) 5.941 4.294 ( -7.869 0.000 7.241) 10.694 4.389 ( -0.927 0.000 3.356) 3.482 4.411 ( -5.026 0.000 0.196) 5.030 4.434 ( -6.305 0.000 -2.961) 6.965 4.475 ( -3.634 0.000 1.668) 3.998 4.515 ( -1.127 0.000 5.295) 5.413 4.564 ( 4.543 0.000 -10.955) 11.860 4.641 ( -1.339 0.000 2.239) 2.609 4.651 ( 0.938 0.000 1.674) 1.919 4.735 ( -0.063 0.000 -1.434) 1.436 4.750 ( 0.823 0.000 0.053) 0.825 4.814 ( -1.702 0.000 -2.638) 3.139 4.830 ( 1.823 0.000 3.279) 3.752 4.864 ( 2.883 0.000 -0.823) 2.998 4.914 ( 5.047 0.000 8.542) 9.921 4.997 ( 4.161 0.000 0.940) 4.266 5.058 ( 4.485 0.000 -1.910) 4.875 5.136 ( -3.323 0.000 -1.295) 3.566 5.161 ( 2.832 0.000 3.887) 4.809 5.250 ( -4.544 0.000 -3.191) 5.553 5.280 ( -2.708 0.000 -2.184) 3.479 5.329 ( 0.535 0.000 5.695) 5.720 5.391 ( 1.357 0.000 -0.076) 1.360 5.441 ( -4.818 0.000 7.381) 8.814 5.569 ( -6.002 0.000 -2.943) 6.685 5.610 ( -3.357 0.000 0.873) 3.469 5.629 ( 0.587 0.000 -8.459) 8.479 5.849 ( 3.578 0.000 -3.550) 5.041 5.903 ( -6.949 0.000 2.568) 7.408 5.920 ( 7.324 0.000 -6.151) 9.565 5.991 ( -6.213 0.000 -4.997) 7.973 6.150 ( -9.884 0.000 9.115) 13.446 6.243 ( 3.919 0.000 0.702) 3.981 6.302 ( -1.738 0.000 6.788) 7.007 6.341 ( -0.995 0.000 0.444) 1.090 6.350 ( 1.159 0.000 7.916) 8.001 6.406 ( -1.592 0.000 -8.615) 8.761 6.428 ( -8.373 0.000 -10.629) 13.531 6.493 ( 3.623 0.000 -4.885) 6.082 6.585 ( -1.584 0.000 4.735) 4.993 6.670 ( -1.055 0.000 8.110) 8.178 6.759 ( -4.376 0.000 -7.549) 8.725 6.833 ( -0.825 0.000 -3.810) 3.898 6.996 ( -6.779 0.000 6.627) 9.480 7.081 ( 3.646 0.000 6.124) 7.128 7.148 ( -10.520 0.000 -3.561) 11.106 7.210 ( 5.678 0.000 -4.877) 7.485 7.233 ( 5.192 0.000 3.042) 6.018 7.244 ( 0.481 0.000 0.546) 0.728 7.488 ( -0.096 0.000 0.795) 0.800 7.520 ( -6.970 0.000 -1.426) 7.114 7.570 ( 1.100 0.000 0.530) 1.221 7.578 ( -3.650 0.000 2.266) 4.297 7.710 ( -2.467 0.000 -2.059) 3.213 7.716 ( -6.004 0.000 -0.114) 6.005 7.784 ( 2.352 0.000 2.327) 3.309 7.861 ( 1.935 0.000 -3.459) 3.964 7.942 ( -5.215 0.000 1.728) 5.494 7.989 ( -1.415 0.000 -1.305) 1.925 8.146 ( 1.664 0.000 1.590) 2.302 8.147 ( 4.153 0.000 2.849) 5.036 8.278 ( 5.787 0.000 2.959) 6.500 8.386 ( 11.075 0.000 -5.749) 12.478 8.626 ( -2.637 0.000 1.501) 3.034 8.674 ( -3.029 0.000 -2.152) 3.716 8.750 ( 6.149 0.000 4.500) 7.620 8.851 ( 4.916 0.000 -3.440) 6.000 9.068 ( -5.189 0.000 1.303) 5.350 9.103 ( 1.000 0.000 -2.056) 2.286 9.408 ( -2.406 0.000 2.413) 3.408 9.486 ( -4.647 0.000 -4.895) 6.750 10.715 ( 3.454 0.000 1.702) 3.851 10.771 ( 6.570 0.000 -3.260) 7.334 10.885 ( 4.140 0.000 2.077) 4.632 10.922 ( 6.728 0.000 -1.698) 6.939 10.926 ( 1.061 0.000 5.091) 5.201 11.080 ( -3.357 0.000 -8.298) 8.951 11.280 ( 7.190 0.000 -0.344) 7.198 11.296 ( 8.641 0.000 -1.551) 8.779 11.642 ( -2.999 0.000 7.896) 8.446 11.830 ( -5.999 0.000 -9.231) 11.009 11.840 ( 7.812 0.000 10.087) 12.759 12.049 ( 4.873 0.000 -8.285) 9.612 12.253 ( -7.969 0.000 6.818) 10.488 12.386 ( -9.873 0.000 -4.785) 10.972 12.675 ( 5.304 0.000 5.271) 7.478 12.710 ( -2.202 0.000 3.857) 4.441 12.744 ( -2.111 0.000 0.305) 2.133 12.794 ( 5.141 0.000 -5.764) 7.724 12.910 ( -2.118 0.000 0.630) 2.210 12.957 ( -1.222 0.000 -3.217) 3.442 13.027 ( -6.692 0.000 4.172) 7.886 13.093 ( -2.826 0.000 1.317) 3.118 13.116 ( -3.789 0.000 3.671) 5.276 13.189 ( -9.312 0.000 -6.222) 11.199 13.485 ( 3.622 0.000 2.678) 4.505 13.581 ( 5.215 0.000 -5.783) 7.787 14.026 ( 6.581 0.000 2.047) 6.892 14.054 ( 8.333 0.000 -0.902) 8.382 14.259 ( 0.285 0.000 7.575) 7.581 14.411 ( -1.243 0.000 -5.713) 5.847 14.499 ( -0.479 0.000 3.537) 3.570 14.571 ( 0.832 0.000 -2.720) 2.845 19.332 ( 0.150 0.000 0.330) 0.362 19.348 ( 0.450 0.000 -1.281) 1.357 19.415 ( -1.620 0.000 0.325) 1.653 19.422 ( -1.203 0.000 -0.289) 1.237 19.504 ( -2.632 0.000 1.483) 3.021 19.506 ( -2.874 0.000 0.530) 2.923 19.551 ( -2.004 0.000 1.085) 2.279 19.598 ( -3.466 0.000 -2.455) 4.247 19.779 ( 0.823 0.000 1.341) 1.574 19.802 ( 0.254 0.000 -0.505) 0.566 19.858 ( 2.750 0.000 -0.158) 2.754 19.870 ( 0.946 0.000 -1.639) 1.892 19.939 ( -1.067 0.000 0.456) 1.160 19.945 ( -0.916 0.000 -0.212) 0.940 20.020 ( -1.398 0.000 1.496) 2.048 20.033 ( -0.914 0.000 0.089) 0.918 21.832 ( 4.917 0.000 2.231) 5.399 21.896 ( 2.074 0.000 -3.675) 4.220 21.971 ( 1.835 0.000 -0.191) 1.845 21.987 ( 0.517 0.000 -1.596) 1.678 22.084 ( -4.331 0.000 3.421) 5.519 22.146 ( -2.898 0.000 -2.390) 3.757 22.150 ( 1.176 0.000 4.414) 4.568 22.250 ( 1.266 0.000 -4.462) 4.638 22.360 ( -0.046 0.000 1.094) 1.095 22.378 ( 0.324 0.000 -0.580) 0.664 22.479 ( 2.746 0.000 1.192) 2.994 22.500 ( 3.330 0.000 -0.714) 3.405 22.681 ( -0.578 0.000 0.670) 0.885 22.693 ( -0.526 0.000 -0.425) 0.677 22.750 ( -2.052 0.000 1.812) 2.738 22.783 ( -2.357 0.000 -1.133) 2.615 ======================= Grid point 48 (19/30) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 4.176 0.000 3.000) 5.142 1.375 ( 2.877 0.000 9.811) 10.224 1.394 ( -2.910 0.000 -6.465) 7.090 1.558 ( 10.055 0.000 1.772) 10.210 1.616 ( 3.300 0.000 -9.385) 9.948 1.724 ( 15.511 0.000 -10.849) 18.929 1.883 ( -3.378 0.000 1.806) 3.830 1.967 ( -2.249 0.000 -3.069) 3.805 2.033 ( -3.207 0.000 4.509) 5.533 2.066 ( -13.735 0.000 -1.061) 13.776 2.132 ( -7.674 0.000 8.212) 11.239 2.290 ( 5.270 0.000 8.389) 9.907 2.367 ( -1.437 0.000 7.411) 7.549 2.375 ( 0.705 0.000 -6.089) 6.129 2.419 ( -4.124 0.000 3.355) 5.316 2.469 ( -4.867 0.000 -1.658) 5.142 2.502 ( 1.494 0.000 5.528) 5.727 2.614 ( -1.308 0.000 -0.758) 1.511 2.703 ( -8.232 0.000 0.540) 8.249 2.771 ( -4.936 0.000 -0.624) 4.975 2.805 ( -2.000 0.000 -2.013) 2.838 2.819 ( 1.694 0.000 5.097) 5.371 2.883 ( 0.585 0.000 -8.254) 8.274 2.951 ( 8.048 0.000 4.941) 9.444 2.978 ( 2.538 0.000 -5.249) 5.830 2.983 ( 4.594 0.000 4.839) 6.673 3.064 ( 1.921 0.000 -2.696) 3.310 3.121 ( 5.233 0.000 0.096) 5.233 3.128 ( -2.373 0.000 -0.914) 2.543 3.168 ( 4.759 0.000 7.961) 9.275 3.205 ( 2.745 0.000 -10.866) 11.208 3.317 ( 12.381 0.000 3.748) 12.936 3.325 ( 0.607 0.000 -6.518) 6.547 3.375 ( 5.631 0.000 8.097) 9.862 3.409 ( 1.789 0.000 0.093) 1.791 3.409 ( 2.308 0.000 0.347) 2.334 3.480 ( 4.699 0.000 -8.704) 9.891 3.519 ( 10.761 0.000 -6.126) 12.383 3.541 ( 13.506 0.000 7.601) 15.498 3.615 ( 6.003 0.000 5.975) 8.470 3.659 ( 4.296 0.000 1.317) 4.493 3.684 ( 0.895 0.000 4.483) 4.571 3.707 ( 2.890 0.000 -0.311) 2.906 3.755 ( 4.081 0.000 -5.922) 7.191 3.758 ( -0.834 0.000 1.635) 1.835 3.835 ( 2.484 0.000 -0.011) 2.484 3.871 ( 0.657 0.000 -6.741) 6.773 3.888 ( 12.017 0.000 -11.231) 16.448 3.930 ( -3.632 0.000 0.695) 3.698 3.967 ( 1.106 0.000 -2.610) 2.835 4.029 ( -0.936 0.000 0.339) 0.996 4.037 ( -5.147 0.000 -1.625) 5.397 4.133 ( -2.776 0.000 2.939) 4.043 4.142 ( -1.176 0.000 4.991) 5.128 4.156 ( -4.348 0.000 1.442) 4.581 4.232 ( -0.054 0.000 0.412) 0.416 4.250 ( -2.127 0.000 -3.535) 4.126 4.295 ( 0.872 0.000 -3.320) 3.433 4.357 ( 9.871 0.000 1.106) 9.933 4.365 ( -2.298 0.000 1.874) 2.965 4.420 ( 0.627 0.000 -2.048) 2.142 4.430 ( 1.994 0.000 -3.145) 3.724 4.522 ( 3.009 0.000 1.534) 3.378 4.581 ( -2.077 0.000 -3.907) 4.425 4.646 ( 2.573 0.000 -1.404) 2.931 4.658 ( 1.930 0.000 -1.058) 2.202 4.731 ( 0.966 0.000 -1.886) 2.119 4.768 ( 1.574 0.000 -1.444) 2.136 4.814 ( 1.600 0.000 -2.803) 3.228 4.828 ( -1.647 0.000 1.951) 2.553 4.916 ( 2.465 0.000 5.263) 5.812 4.974 ( -5.602 0.000 5.414) 7.790 5.087 ( -3.976 0.000 -1.404) 4.217 5.094 ( -0.394 0.000 -1.122) 1.189 5.119 ( 0.685 0.000 4.477) 4.529 5.147 ( -4.729 0.000 3.836) 6.090 5.160 ( 1.488 0.000 1.491) 2.107 5.218 ( 0.675 0.000 2.090) 2.197 5.347 ( -2.031 0.000 1.286) 2.404 5.386 ( -7.757 0.000 -2.507) 8.152 5.418 ( 5.523 0.000 7.865) 9.610 5.445 ( 0.066 0.000 -1.201) 1.203 5.555 ( -1.500 0.000 5.418) 5.622 5.621 ( -3.414 0.000 -3.001) 4.545 5.788 ( -1.187 0.000 -6.381) 6.491 5.800 ( -7.448 0.000 -9.919) 12.404 5.938 ( -5.270 0.000 13.001) 14.029 5.992 ( 4.480 0.000 1.468) 4.714 6.106 ( 3.921 0.000 -6.397) 7.503 6.187 ( -9.338 0.000 3.706) 10.046 6.214 ( -6.287 0.000 8.094) 10.249 6.216 ( -6.701 0.000 -7.067) 9.739 6.359 ( -2.652 0.000 -5.106) 5.753 6.377 ( 3.633 0.000 -2.346) 4.325 6.435 ( 3.084 0.000 3.949) 5.010 6.552 ( -0.999 0.000 0.649) 1.191 6.560 ( 1.126 0.000 -4.436) 4.577 6.560 ( -7.741 0.000 7.902) 11.062 6.676 ( -6.763 0.000 -6.211) 9.182 6.766 ( -5.478 0.000 -6.751) 8.694 6.893 ( -1.282 0.000 2.663) 2.956 6.962 ( -4.656 0.000 -3.593) 5.881 7.158 ( 2.940 0.000 3.566) 4.621 7.223 ( -4.472 0.000 -0.726) 4.530 7.292 ( 1.941 0.000 2.694) 3.320 7.347 ( -4.849 0.000 -2.154) 5.306 7.389 ( 4.490 0.000 6.201) 7.656 7.461 ( -1.863 0.000 -0.379) 1.901 7.517 ( -5.887 0.000 0.099) 5.888 7.563 ( 2.987 0.000 -1.350) 3.278 7.632 ( 0.001 0.000 1.766) 1.766 7.652 ( -0.667 0.000 -2.740) 2.820 7.857 ( 3.192 0.000 -0.154) 3.196 7.882 ( -0.794 0.000 2.336) 2.467 7.920 ( 1.362 0.000 -1.917) 2.351 7.983 ( -0.203 0.000 -3.253) 3.260 8.199 ( 3.649 0.000 1.954) 4.140 8.238 ( 4.369 0.000 -1.015) 4.485 8.423 ( 8.167 0.000 9.748) 12.717 8.512 ( -2.070 0.000 -0.153) 2.076 8.544 ( -5.145 0.000 0.360) 5.157 8.674 ( 6.239 0.000 -8.815) 10.800 8.871 ( 2.821 0.000 2.599) 3.836 8.931 ( 2.456 0.000 -2.398) 3.433 8.968 ( -1.941 0.000 6.850) 7.120 9.117 ( 0.867 0.000 -5.960) 6.022 9.333 ( -4.872 0.000 1.956) 5.250 9.377 ( -5.651 0.000 -2.015) 6.000 10.769 ( 1.799 0.000 3.598) 4.023 10.863 ( -2.300 0.000 4.676) 5.211 10.870 ( 3.027 0.000 -5.271) 6.078 10.988 ( -2.705 0.000 -6.443) 6.988 11.063 ( 8.680 0.000 1.623) 8.830 11.099 ( 8.292 0.000 -1.373) 8.405 11.431 ( 5.871 0.000 0.105) 5.872 11.458 ( 5.655 0.000 -1.820) 5.941 11.595 ( -0.101 0.000 5.971) 5.972 11.714 ( -4.009 0.000 -5.030) 6.432 12.033 ( 10.327 0.000 6.791) 12.360 12.060 ( -7.354 0.000 4.184) 8.461 12.171 ( -10.799 0.000 -3.187) 11.259 12.218 ( 7.985 0.000 -7.113) 10.694 12.637 ( -6.134 0.000 7.028) 9.328 12.733 ( 1.226 0.000 0.316) 1.266 12.757 ( -0.168 0.000 1.220) 1.232 12.802 ( -1.660 0.000 -3.682) 4.039 12.909 ( -4.051 0.000 -2.567) 4.796 12.926 ( -2.222 0.000 0.154) 2.227 12.946 ( 2.081 0.000 -0.385) 2.117 13.001 ( -3.279 0.000 -3.110) 4.519 13.041 ( -3.231 0.000 3.410) 4.698 13.078 ( -2.033 0.000 -0.073) 2.035 13.618 ( 9.500 0.000 2.474) 9.817 13.698 ( 6.362 0.000 -5.059) 8.128 14.080 ( -1.715 0.000 5.733) 5.984 14.158 ( 0.839 0.000 -1.970) 2.141 14.290 ( 3.492 0.000 2.924) 4.555 14.373 ( -1.413 0.000 -3.947) 4.192 14.479 ( -1.501 0.000 3.515) 3.822 14.552 ( -2.535 0.000 -2.880) 3.837 19.340 ( 0.594 0.000 0.408) 0.720 19.354 ( 0.223 0.000 -0.943) 0.969 19.386 ( -1.193 0.000 0.557) 1.317 19.399 ( -0.930 0.000 -0.612) 1.113 19.449 ( -2.633 0.000 0.552) 2.690 19.453 ( -2.205 0.000 0.406) 2.242 19.495 ( -3.196 0.000 0.665) 3.265 19.516 ( -4.120 0.000 -0.927) 4.223 19.810 ( 1.872 0.000 -0.041) 1.872 19.813 ( 1.049 0.000 -0.268) 1.083 19.889 ( -0.123 0.000 0.311) 0.334 19.903 ( 0.762 0.000 -0.935) 1.207 19.926 ( 0.349 0.000 0.267) 0.440 19.930 ( 0.085 0.000 -0.001) 0.085 19.991 ( -1.330 0.000 1.145) 1.755 20.008 ( -1.381 0.000 -0.305) 1.414 21.893 ( -0.420 0.000 -0.274) 0.501 21.906 ( 2.422 0.000 -0.997) 2.619 22.002 ( -3.464 0.000 4.079) 5.352 22.038 ( 4.420 0.000 0.073) 4.421 22.059 ( 4.547 0.000 -1.875) 4.918 22.084 ( -3.345 0.000 -3.221) 4.644 22.187 ( 1.900 0.000 3.785) 4.236 22.263 ( -0.694 0.000 -3.118) 3.195 22.387 ( 3.308 0.000 0.463) 3.340 22.398 ( 2.214 0.000 -0.520) 2.275 22.537 ( 2.917 0.000 1.659) 3.356 22.568 ( 3.303 0.000 -1.114) 3.486 22.662 ( -1.588 0.000 0.638) 1.712 22.672 ( -2.107 0.000 -0.304) 2.129 22.696 ( -3.101 0.000 1.588) 3.484 22.727 ( -2.842 0.000 -1.047) 3.029 ======================= Grid point 49 (20/30) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 5.436 0.000 7.782) 9.492 1.429 ( 6.884 0.000 -2.618) 7.365 1.456 ( 0.067 0.000 6.704) 6.704 1.619 ( -6.116 0.000 -4.581) 7.641 1.702 ( -2.662 0.000 5.357) 5.982 1.765 ( 6.254 0.000 -0.019) 6.254 1.809 ( -9.187 0.000 0.451) 9.198 1.872 ( -7.373 0.000 -7.108) 10.242 1.900 ( 1.069 0.000 2.636) 2.844 2.029 ( -6.139 0.000 9.392) 11.220 2.101 ( 13.307 0.000 -14.755) 19.869 2.300 ( -6.655 0.000 -6.768) 9.492 2.364 ( 2.610 0.000 3.915) 4.705 2.382 ( 1.505 0.000 2.453) 2.878 2.418 ( 1.232 0.000 -8.772) 8.858 2.428 ( 1.695 0.000 2.489) 3.012 2.502 ( -2.571 0.000 9.808) 10.139 2.523 ( -6.330 0.000 5.342) 8.283 2.629 ( 0.461 0.000 -0.661) 0.806 2.670 ( -3.296 0.000 -2.789) 4.318 2.836 ( 4.396 0.000 -0.806) 4.469 2.849 ( 2.098 0.000 0.640) 2.193 2.893 ( -0.659 0.000 -2.508) 2.593 2.937 ( -4.329 0.000 -0.412) 4.348 2.951 ( -2.076 0.000 3.182) 3.800 3.000 ( -4.392 0.000 -1.688) 4.705 3.006 ( 2.407 0.000 -5.453) 5.960 3.109 ( -5.758 0.000 -7.173) 9.198 3.211 ( 5.301 0.000 8.312) 9.858 3.312 ( 6.327 0.000 -0.915) 6.393 3.320 ( 5.848 0.000 0.689) 5.888 3.323 ( 3.086 0.000 -3.510) 4.674 3.380 ( -3.421 0.000 5.852) 6.779 3.418 ( 0.026 0.000 5.562) 5.562 3.455 ( 2.210 0.000 0.424) 2.251 3.501 ( 1.738 0.000 6.975) 7.188 3.524 ( -1.017 0.000 -2.833) 3.010 3.560 ( -2.698 0.000 3.025) 4.053 3.591 ( -0.269 0.000 -2.240) 2.256 3.658 ( -6.230 0.000 -2.774) 6.819 3.718 ( 6.438 0.000 2.591) 6.940 3.756 ( 2.424 0.000 -1.448) 2.824 3.781 ( 3.791 0.000 -0.689) 3.853 3.792 ( 2.687 0.000 -0.057) 2.688 3.836 ( 1.147 0.000 -0.415) 1.220 3.846 ( -2.207 0.000 -2.945) 3.680 3.858 ( -1.311 0.000 2.320) 2.664 3.913 ( -2.250 0.000 -2.622) 3.455 3.953 ( 3.392 0.000 -0.937) 3.519 4.005 ( 2.360 0.000 -3.175) 3.956 4.072 ( 0.001 0.000 2.591) 2.591 4.083 ( -0.634 0.000 0.743) 0.976 4.093 ( 5.435 0.000 2.811) 6.118 4.175 ( 7.588 0.000 -2.794) 8.086 4.185 ( -3.474 0.000 0.889) 3.586 4.199 ( 1.228 0.000 1.007) 1.588 4.250 ( -4.313 0.000 -0.484) 4.340 4.299 ( -4.749 0.000 -0.739) 4.807 4.307 ( 4.462 0.000 -6.300) 7.720 4.384 ( -2.630 0.000 -4.082) 4.856 4.551 ( 8.937 0.000 5.958) 10.741 4.595 ( 6.983 0.000 3.811) 7.955 4.674 ( 9.040 0.000 1.220) 9.122 4.680 ( 10.625 0.000 -1.644) 10.752 4.750 ( -4.374 0.000 -0.857) 4.457 4.756 ( 0.859 0.000 -2.433) 2.580 4.764 ( 5.182 0.000 -0.868) 5.254 4.788 ( 3.050 0.000 -0.396) 3.076 4.821 ( 5.976 0.000 -3.673) 7.014 4.874 ( 2.258 0.000 0.993) 2.466 4.898 ( -3.159 0.000 -3.789) 4.933 4.930 ( -2.761 0.000 -1.433) 3.111 4.945 ( -4.645 0.000 -4.975) 6.807 4.957 ( 3.248 0.000 -1.021) 3.405 5.074 ( 5.344 0.000 1.108) 5.458 5.113 ( -6.616 0.000 -1.393) 6.761 5.179 ( -6.758 0.000 -0.095) 6.759 5.181 ( -5.078 0.000 0.619) 5.115 5.222 ( -5.504 0.000 0.175) 5.506 5.252 ( -8.701 0.000 0.173) 8.703 5.497 ( 4.256 0.000 6.820) 8.039 5.501 ( 2.183 0.000 3.275) 3.936 5.545 ( -1.603 0.000 3.013) 3.413 5.567 ( -2.163 0.000 0.662) 2.262 5.753 ( 6.043 0.000 -0.080) 6.044 5.795 ( 0.198 0.000 1.179) 1.195 5.839 ( -4.041 0.000 10.042) 10.824 5.954 ( -10.666 0.000 2.743) 11.013 6.061 ( 1.765 0.000 3.903) 4.284 6.108 ( 0.780 0.000 -2.370) 2.495 6.165 ( -1.723 0.000 -6.885) 7.097 6.166 ( -2.579 0.000 -4.136) 4.874 6.333 ( 1.964 0.000 -1.122) 2.262 6.339 ( -0.633 0.000 -0.750) 0.981 6.445 ( -7.530 0.000 0.120) 7.531 6.469 ( -7.901 0.000 0.951) 7.958 6.495 ( 1.865 0.000 2.916) 3.462 6.521 ( -1.362 0.000 1.855) 2.302 6.608 ( 2.831 0.000 -4.455) 5.279 6.675 ( -3.714 0.000 -6.333) 7.342 6.950 ( 6.663 0.000 0.734) 6.703 6.978 ( 4.515 0.000 -1.053) 4.636 7.095 ( -6.563 0.000 0.938) 6.630 7.113 ( -7.868 0.000 -1.783) 8.068 7.302 ( 3.205 0.000 0.780) 3.299 7.336 ( 2.250 0.000 -2.349) 3.253 7.389 ( -4.664 0.000 -1.124) 4.797 7.396 ( -3.700 0.000 -2.090) 4.249 7.544 ( 5.866 0.000 7.148) 9.247 7.626 ( -1.827 0.000 5.141) 5.456 7.642 ( 3.154 0.000 1.150) 3.357 7.667 ( 0.612 0.000 -1.146) 1.300 7.884 ( 1.162 0.000 1.084) 1.590 7.913 ( 2.638 0.000 -2.945) 3.954 7.917 ( -1.446 0.000 -1.542) 2.113 7.962 ( -1.944 0.000 -4.385) 4.796 8.292 ( 5.455 0.000 1.605) 5.686 8.327 ( 4.744 0.000 -1.489) 4.973 8.411 ( -6.126 0.000 0.975) 6.203 8.432 ( -5.563 0.000 -0.843) 5.627 8.596 ( 8.707 0.000 10.700) 13.795 8.768 ( -8.166 0.000 7.595) 11.151 8.818 ( 6.550 0.000 -8.928) 11.074 8.921 ( -3.356 0.000 -5.768) 6.673 9.075 ( 7.531 0.000 3.955) 8.506 9.168 ( 4.246 0.000 -4.083) 5.891 9.218 ( -6.507 0.000 2.430) 6.946 9.267 ( -5.278 0.000 -1.763) 5.565 10.795 ( 1.103 0.000 4.242) 4.383 10.822 ( -1.680 0.000 4.328) 4.643 10.908 ( 1.300 0.000 -5.638) 5.786 10.938 ( -1.908 0.000 -5.842) 6.146 11.247 ( 9.473 0.000 1.448) 9.584 11.277 ( 8.481 0.000 -0.995) 8.539 11.419 ( -5.195 0.000 0.475) 5.216 11.426 ( -7.438 0.000 -0.078) 7.438 11.717 ( 10.031 0.000 1.702) 10.174 11.757 ( 6.726 0.000 -1.790) 6.960 11.905 ( -7.620 0.000 1.142) 7.705 11.935 ( -11.268 0.000 -1.473) 11.364 12.261 ( 10.869 0.000 6.446) 12.637 12.412 ( 10.476 0.000 -6.743) 12.459 12.470 ( -9.757 0.000 6.877) 11.937 12.624 ( -10.182 0.000 -6.360) 12.005 12.779 ( 2.997 0.000 1.036) 3.171 12.807 ( 1.853 0.000 -1.530) 2.403 12.843 ( -3.031 0.000 1.852) 3.552 12.862 ( -3.296 0.000 0.498) 3.334 12.981 ( 0.900 0.000 -0.076) 0.903 12.999 ( -1.136 0.000 2.631) 2.866 13.008 ( 2.100 0.000 -2.253) 3.080 13.047 ( -1.562 0.000 -1.467) 2.143 13.838 ( 7.553 0.000 -0.278) 7.558 13.843 ( 12.017 0.000 -0.332) 12.022 13.986 ( -6.683 0.000 4.560) 8.090 14.064 ( -9.101 0.000 -2.382) 9.407 14.381 ( 4.995 0.000 0.121) 4.997 14.390 ( 2.372 0.000 -0.738) 2.484 14.440 ( -2.332 0.000 1.746) 2.913 14.478 ( -4.517 0.000 -1.643) 4.807 19.356 ( 1.050 0.000 0.141) 1.060 19.360 ( 0.368 0.000 -0.192) 0.415 19.369 ( -0.548 0.000 0.509) 0.748 19.381 ( -1.220 0.000 -0.579) 1.350 19.416 ( 0.017 0.000 0.452) 0.453 19.424 ( -0.497 0.000 -0.128) 0.514 19.440 ( -2.011 0.000 0.153) 2.017 19.446 ( -2.641 0.000 -0.338) 2.663 19.839 ( 1.486 0.000 0.321) 1.520 19.848 ( 1.837 0.000 -0.387) 1.877 19.869 ( -1.388 0.000 0.643) 1.530 19.883 ( -1.638 0.000 -0.604) 1.746 19.945 ( 1.109 0.000 0.351) 1.163 19.955 ( 1.433 0.000 -0.483) 1.512 19.967 ( -1.116 0.000 0.698) 1.316 19.981 ( -1.281 0.000 -0.505) 1.377 21.901 ( 1.246 0.000 1.780) 2.173 21.940 ( -2.601 0.000 3.319) 4.217 21.953 ( 2.681 0.000 -2.634) 3.758 22.015 ( -3.376 0.000 -3.243) 4.681 22.135 ( 4.776 0.000 0.005) 4.776 22.140 ( 3.503 0.000 -0.479) 3.535 22.193 ( -1.464 0.000 1.266) 1.935 22.219 ( -3.419 0.000 -1.034) 3.572 22.480 ( 5.523 0.000 0.029) 5.523 22.483 ( 5.641 0.000 -0.304) 5.649 22.584 ( -1.233 0.000 0.763) 1.450 22.593 ( -4.953 0.000 -0.210) 4.958 22.606 ( -0.995 0.000 1.043) 1.442 22.632 ( 2.485 0.000 -1.084) 2.711 22.644 ( -2.168 0.000 1.962) 2.924 22.680 ( -2.140 0.000 -1.183) 2.445 ======================= Grid point 54 (21/30) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.000 13.523 21.366) 25.286 0.791 ( 0.000 8.506 26.456) 27.790 1.296 ( 0.000 -2.344 -25.425) 25.533 1.328 ( 0.000 1.285 -20.605) 20.645 1.491 ( 0.000 15.478 20.350) 25.567 1.529 ( 0.000 -0.302 5.516) 5.524 1.600 ( 0.000 -1.880 4.409) 4.793 1.699 ( 0.000 2.449 2.967) 3.847 1.766 ( 0.000 1.866 -5.883) 6.172 1.803 ( 0.000 -5.027 4.974) 7.072 1.984 ( 0.000 5.721 7.708) 9.599 2.004 ( 0.000 -4.491 -4.839) 6.602 2.154 ( 0.000 8.204 -5.131) 9.676 2.174 ( 0.000 -1.265 6.914) 7.029 2.225 ( 0.000 3.266 -5.841) 6.692 2.393 ( 0.000 5.470 -8.307) 9.946 2.421 ( 0.000 7.996 -4.619) 9.235 2.472 ( 0.000 14.222 -12.049) 18.640 2.487 ( 0.000 -4.379 4.761) 6.469 2.522 ( 0.000 4.135 12.329) 13.004 2.595 ( 0.000 -2.233 -5.289) 5.741 2.597 ( 0.000 -2.098 -0.071) 2.099 2.796 ( 0.000 -0.858 -2.404) 2.553 2.823 ( 0.000 -4.289 6.492) 7.781 2.855 ( 0.000 -4.393 -4.620) 6.375 2.920 ( 0.000 2.531 -4.666) 5.308 2.970 ( 0.000 1.554 5.939) 6.139 2.993 ( 0.000 7.655 -3.466) 8.403 3.044 ( 0.000 2.080 -3.595) 4.153 3.095 ( 0.000 8.264 2.212) 8.554 3.109 ( 0.000 1.290 -11.239) 11.313 3.200 ( 0.000 2.573 -5.696) 6.250 3.204 ( 0.000 -2.820 8.289) 8.755 3.339 ( 0.000 1.009 -1.122) 1.509 3.371 ( 0.000 6.364 5.705) 8.547 3.408 ( 0.000 -3.444 8.884) 9.528 3.423 ( 0.000 0.839 6.470) 6.524 3.566 ( 0.000 -3.683 -4.295) 5.658 3.582 ( 0.000 4.547 -4.924) 6.703 3.612 ( 0.000 2.619 1.601) 3.070 3.685 ( 0.000 1.717 -2.498) 3.031 3.688 ( 0.000 -1.728 1.530) 2.308 3.794 ( 0.000 -0.827 -0.837) 1.177 3.813 ( 0.000 -0.185 -0.573) 0.602 3.838 ( 0.000 -2.121 -0.101) 2.124 3.845 ( 0.000 -1.592 -1.172) 1.977 3.907 ( 0.000 -4.241 -3.257) 5.347 3.938 ( 0.000 -0.898 -1.598) 1.833 4.030 ( 0.000 -5.838 0.512) 5.861 4.039 ( 0.000 -4.436 -1.874) 4.815 4.083 ( 0.000 1.989 1.973) 2.801 4.084 ( 0.000 -5.365 5.639) 7.783 4.115 ( 0.000 -1.850 3.373) 3.847 4.222 ( 0.000 1.307 -9.892) 9.978 4.222 ( 0.000 0.447 0.554) 0.712 4.255 ( 0.000 -6.764 -4.498) 8.123 4.276 ( 0.000 -3.076 7.681) 8.274 4.318 ( 0.000 -2.183 3.284) 3.943 4.381 ( 0.000 0.369 -2.705) 2.730 4.388 ( 0.000 -10.486 -3.245) 10.977 4.472 ( 0.000 1.501 8.457) 8.589 4.486 ( 0.000 -2.978 3.448) 4.556 4.495 ( 0.000 4.155 5.842) 7.169 4.548 ( 0.000 -8.835 -5.057) 10.180 4.609 ( 0.000 -9.093 -0.649) 9.116 4.612 ( 0.000 1.251 -4.609) 4.775 4.672 ( 0.000 -0.690 -2.090) 2.201 4.717 ( 0.000 -1.085 -5.686) 5.788 4.783 ( 0.000 -0.819 3.022) 3.131 4.819 ( 0.000 0.745 6.105) 6.150 4.878 ( 0.000 0.171 -0.986) 1.001 4.888 ( 0.000 5.820 2.703) 6.417 4.974 ( 0.000 -0.411 11.133) 11.141 5.036 ( 0.000 -8.721 -1.344) 8.824 5.087 ( 0.000 -2.262 1.661) 2.806 5.188 ( 0.000 -6.286 -7.070) 9.460 5.220 ( 0.000 3.652 1.202) 3.845 5.347 ( 0.000 0.638 -3.338) 3.398 5.349 ( 0.000 1.359 -7.541) 7.663 5.376 ( 0.000 0.304 -4.694) 4.704 5.521 ( 0.000 2.010 3.504) 4.039 5.582 ( 0.000 0.227 -1.408) 1.426 5.605 ( 0.000 -5.594 10.319) 11.738 5.660 ( 0.000 0.634 -6.416) 6.447 5.780 ( 0.000 -3.176 -6.169) 6.938 5.806 ( 0.000 3.308 -14.820) 15.185 6.010 ( 0.000 -6.583 8.484) 10.738 6.083 ( 0.000 -3.140 1.468) 3.467 6.172 ( 0.000 -2.494 9.454) 9.778 6.188 ( 0.000 -2.000 7.056) 7.334 6.235 ( 0.000 -1.664 5.535) 5.780 6.313 ( 0.000 3.019 -3.402) 4.549 6.394 ( 0.000 7.372 -0.420) 7.384 6.501 ( 0.000 -0.918 -5.555) 5.630 6.526 ( 0.000 3.099 7.327) 7.955 6.653 ( 0.000 -3.583 -7.517) 8.327 6.689 ( 0.000 11.503 2.380) 11.747 6.742 ( 0.000 15.352 0.643) 15.366 6.866 ( 0.000 6.660 2.932) 7.277 6.890 ( 0.000 3.643 1.176) 3.828 7.048 ( 0.000 4.964 -10.032) 11.193 7.054 ( 0.000 6.353 -10.968) 12.675 7.182 ( 0.000 -2.833 12.208) 12.532 7.316 ( 0.000 -1.213 3.715) 3.909 7.346 ( 0.000 -3.846 -0.387) 3.865 7.387 ( 0.000 0.995 -1.872) 2.120 7.424 ( 0.000 -0.690 6.012) 6.052 7.537 ( 0.000 1.591 8.785) 8.927 7.564 ( 0.000 0.815 6.354) 6.407 7.647 ( 0.000 0.449 -8.463) 8.475 7.647 ( 0.000 3.991 -0.220) 3.997 7.725 ( 0.000 1.814 3.564) 3.999 7.757 ( 0.000 5.752 -11.749) 13.082 7.828 ( 0.000 -3.528 -5.206) 6.289 7.972 ( 0.000 -10.350 3.922) 11.068 8.077 ( 0.000 -4.494 -5.006) 6.727 8.242 ( 0.000 1.155 0.535) 1.273 8.248 ( 0.000 1.820 3.450) 3.901 8.269 ( 0.000 -2.652 -2.048) 3.351 8.304 ( 0.000 0.383 -0.491) 0.623 8.536 ( 0.000 -3.509 2.340) 4.218 8.538 ( 0.000 -7.455 5.355) 9.179 8.643 ( 0.000 -4.043 -4.227) 5.849 8.686 ( 0.000 -1.260 -12.125) 12.190 9.179 ( 0.000 1.183 16.708) 16.750 9.218 ( 0.000 0.125 8.364) 8.365 9.336 ( 0.000 2.450 -3.144) 3.986 9.514 ( 0.000 4.370 -16.987) 17.540 10.612 ( 0.000 2.242 0.593) 2.319 10.633 ( 0.000 1.571 -1.321) 2.052 10.690 ( 0.000 -0.420 0.627) 0.755 10.700 ( 0.000 -0.309 -0.183) 0.359 10.972 ( 0.000 2.114 6.838) 7.157 11.075 ( 0.000 -1.004 0.797) 1.282 11.119 ( 0.000 1.379 -3.243) 3.524 11.162 ( 0.000 0.076 -10.708) 10.708 11.691 ( 0.000 -0.942 13.408) 13.441 11.729 ( 0.000 -1.585 10.824) 10.939 11.948 ( 0.000 -0.310 -10.378) 10.382 11.989 ( 0.000 -1.385 -12.972) 13.046 12.478 ( 0.000 -0.868 7.815) 7.863 12.526 ( 0.000 -2.320 3.889) 4.528 12.596 ( 0.000 -0.825 -3.252) 3.355 12.606 ( 0.000 -1.950 -3.075) 3.641 12.827 ( 0.000 -2.203 5.852) 6.253 12.894 ( 0.000 -0.769 0.651) 1.008 12.906 ( 0.000 -0.195 0.029) 0.197 12.938 ( 0.000 -0.840 -5.115) 5.183 13.223 ( 0.000 2.492 4.232) 4.911 13.236 ( 0.000 0.739 3.354) 3.434 13.365 ( 0.000 1.373 -8.024) 8.140 13.365 ( 0.000 4.944 -9.769) 10.949 13.574 ( 0.000 3.082 3.433) 4.613 13.636 ( 0.000 2.941 -2.219) 3.684 13.691 ( 0.000 -0.485 1.884) 1.946 13.729 ( 0.000 0.135 -1.462) 1.468 14.236 ( 0.000 -0.165 9.328) 9.330 14.320 ( 0.000 -6.738 11.572) 13.391 14.411 ( 0.000 0.971 -6.252) 6.327 14.463 ( 0.000 -0.406 -3.718) 3.740 19.362 ( 0.000 1.019 0.777) 1.282 19.391 ( 0.000 1.980 -2.244) 2.993 19.413 ( 0.000 -0.582 0.553) 0.803 19.432 ( 0.000 -0.192 -1.293) 1.307 19.540 ( 0.000 0.512 3.878) 3.911 19.583 ( 0.000 -1.040 2.370) 2.589 19.602 ( 0.000 1.519 0.366) 1.563 19.628 ( 0.000 0.515 -4.233) 4.264 19.757 ( 0.000 0.718 2.062) 2.183 19.822 ( 0.000 -0.920 4.271) 4.369 19.844 ( 0.000 3.669 -6.565) 7.521 19.908 ( 0.000 -0.059 -3.602) 3.603 20.004 ( 0.000 0.562 0.257) 0.618 20.007 ( 0.000 0.235 0.340) 0.413 20.010 ( 0.000 0.899 -0.242) 0.931 20.013 ( 0.000 0.263 -0.052) 0.268 21.718 ( 0.000 0.303 2.359) 2.378 21.777 ( 0.000 1.048 -2.850) 3.036 21.882 ( 0.000 -7.974 7.032) 10.632 21.972 ( 0.000 -4.485 -2.366) 5.071 22.145 ( 0.000 0.532 3.343) 3.385 22.209 ( 0.000 -0.497 0.466) 0.681 22.229 ( 0.000 0.852 -4.124) 4.211 22.231 ( 0.000 -1.106 -0.988) 1.483 22.363 ( 0.000 -0.332 1.206) 1.251 22.378 ( 0.000 0.151 -0.298) 0.334 22.406 ( 0.000 -0.672 0.179) 0.695 22.409 ( 0.000 -1.046 -0.036) 1.047 22.715 ( 0.000 1.327 1.465) 1.976 22.756 ( 0.000 2.474 -2.590) 3.582 22.774 ( 0.000 -0.443 2.141) 2.187 22.817 ( 0.000 -0.315 -1.591) 1.621 ======================= Grid point 55 (22/30) ======================= q-point: ( 0.11 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 16.989 14.187 7.181) 23.270 1.127 ( 9.972 11.573 4.458) 15.913 1.207 ( 7.835 4.016 -6.914) 11.195 1.584 ( 3.806 0.374 4.198) 5.678 1.633 ( 13.424 8.497 -10.491) 19.038 1.707 ( 14.315 4.662 15.479) 21.594 1.752 ( 10.796 -3.792 -3.165) 11.872 1.776 ( 7.633 3.364 -1.550) 8.485 1.844 ( 8.465 0.984 -9.651) 12.875 1.933 ( 7.098 -0.193 7.623) 10.417 1.962 ( 11.905 -1.570 7.798) 14.318 2.113 ( 5.130 6.414 0.933) 8.266 2.195 ( 7.998 -2.126 -0.532) 8.293 2.232 ( 0.093 -1.018 8.258) 8.321 2.306 ( 7.615 3.129 0.803) 8.272 2.362 ( 2.064 -0.718 -2.329) 3.193 2.446 ( -0.392 -2.563 1.201) 2.858 2.482 ( 6.106 7.888 -2.785) 10.357 2.553 ( 3.957 2.523 -1.810) 5.030 2.588 ( 0.609 0.239 -2.885) 2.958 2.597 ( 4.603 4.599 6.456) 9.166 2.664 ( 6.181 -1.188 -8.917) 10.915 2.756 ( 0.058 0.408 -3.688) 3.711 2.848 ( 5.795 0.739 -1.012) 5.929 2.877 ( -2.158 -0.749 3.906) 4.524 2.942 ( -1.536 -0.701 1.409) 2.199 2.958 ( 0.951 -0.007 0.055) 0.953 2.987 ( -0.755 1.444 -1.020) 1.923 3.007 ( -1.137 -0.017 -4.174) 4.326 3.074 ( -3.000 5.720 2.925) 7.091 3.131 ( 2.312 7.720 -1.972) 8.296 3.184 ( 0.243 2.348 -2.513) 3.448 3.244 ( 4.428 1.392 -6.029) 7.609 3.288 ( -2.437 4.988 -4.627) 7.226 3.332 ( -1.457 5.241 1.532) 5.651 3.371 ( -5.601 -2.117 -1.357) 6.139 3.448 ( -0.626 -1.080 8.268) 8.362 3.484 ( -5.970 1.370 -4.317) 7.494 3.557 ( -2.366 0.573 2.197) 3.280 3.605 ( -3.594 1.821 -7.147) 8.204 3.630 ( -3.849 1.081 -0.469) 4.025 3.644 ( -3.615 3.559 6.106) 7.938 3.697 ( -5.284 0.976 -4.391) 6.939 3.706 ( -4.835 -1.083 -2.854) 5.718 3.750 ( -4.286 -3.116 0.437) 5.317 3.867 ( -3.816 0.073 -1.506) 4.103 3.925 ( -1.124 1.245 -0.084) 1.679 3.941 ( 1.352 -6.771 3.569) 7.773 4.011 ( 1.035 -3.170 -0.121) 3.337 4.040 ( 2.479 -1.344 -0.006) 2.820 4.064 ( 1.473 -1.672 0.576) 2.302 4.126 ( -0.195 -2.997 -2.246) 3.750 4.163 ( -0.853 -6.582 3.053) 7.306 4.215 ( 0.637 -4.156 5.048) 6.570 4.249 ( 5.634 -1.708 1.990) 6.214 4.286 ( -3.715 0.469 1.365) 3.986 4.310 ( -3.601 1.254 -3.336) 5.066 4.362 ( 1.942 -4.163 1.559) 4.851 4.364 ( 3.346 -3.339 -1.937) 5.108 4.407 ( -0.120 -3.107 4.446) 5.425 4.435 ( -2.886 -1.147 2.040) 3.716 4.478 ( -0.654 -3.675 2.237) 4.351 4.504 ( 2.197 -3.001 -3.204) 4.909 4.550 ( -3.056 -2.212 -1.918) 4.232 4.567 ( 0.677 -5.563 -5.159) 7.617 4.634 ( 0.005 -3.082 0.967) 3.230 4.698 ( -1.923 -1.835 -4.419) 5.157 4.715 ( 2.250 -1.025 1.463) 2.873 4.756 ( 1.056 -1.829 1.638) 2.673 4.812 ( -1.446 0.295 9.799) 9.910 4.846 ( -2.831 0.375 -0.663) 2.931 4.913 ( -0.560 -4.249 5.268) 6.791 4.937 ( -1.543 -1.319 0.095) 2.032 5.008 ( -2.578 -1.228 0.651) 2.929 5.086 ( 2.113 -4.838 -4.407) 6.877 5.110 ( -3.132 -2.057 -4.758) 6.056 5.257 ( 0.784 -0.228 -2.197) 2.344 5.325 ( -1.575 1.392 -5.308) 5.709 5.342 ( 0.249 0.026 1.496) 1.517 5.386 ( -0.842 0.598 -0.790) 1.300 5.536 ( -1.110 0.833 3.821) 4.065 5.579 ( 1.400 -1.137 5.318) 5.615 5.622 ( -0.616 -0.861 4.967) 5.078 5.660 ( 0.732 -1.306 -7.270) 7.423 5.780 ( 1.635 -2.648 -8.943) 9.469 5.811 ( 0.767 2.265 -7.527) 7.898 5.977 ( -3.672 -5.244 4.167) 7.639 6.009 ( -6.496 -3.747 0.589) 7.522 6.195 ( 2.794 -0.717 7.353) 7.898 6.213 ( 1.539 -1.862 6.505) 6.939 6.297 ( 4.783 -4.103 5.693) 8.492 6.357 ( 1.383 -0.942 -0.794) 1.852 6.422 ( 2.051 7.863 -4.249) 9.170 6.467 ( -3.088 2.915 0.507) 4.277 6.470 ( -2.991 4.372 2.092) 5.696 6.617 ( -2.238 3.029 -9.447) 10.170 6.683 ( -2.686 6.099 1.312) 6.792 6.735 ( -2.384 9.181 2.006) 9.695 6.848 ( 1.236 6.919 0.626) 7.056 6.938 ( -2.641 4.097 -6.004) 7.734 7.001 ( 3.283 4.172 0.043) 5.309 7.124 ( 4.782 4.316 -8.385) 10.574 7.143 ( -4.002 0.386 8.543) 9.442 7.232 ( -5.009 -0.748 7.082) 8.706 7.302 ( -3.992 1.949 -0.312) 4.453 7.314 ( -5.479 -2.329 -4.796) 7.645 7.492 ( 0.651 0.670 7.034) 7.096 7.557 ( 1.514 -1.438 5.371) 5.763 7.573 ( 3.357 4.083 2.929) 6.043 7.659 ( -0.712 3.491 -0.303) 3.576 7.671 ( 2.054 -3.474 -5.804) 7.069 7.705 ( 0.651 3.646 -5.310) 6.474 7.780 ( 2.312 0.095 3.219) 3.964 7.867 ( -1.908 -4.832 -0.551) 5.224 8.009 ( 1.943 -6.965 -0.973) 7.297 8.045 ( -3.759 -4.511 -2.657) 6.445 8.148 ( -1.246 0.838 0.720) 1.665 8.180 ( -1.599 1.835 -2.334) 3.372 8.205 ( -6.520 3.472 3.181) 8.043 8.268 ( -2.686 2.283 -2.029) 4.067 8.539 ( 1.516 -8.281 4.305) 9.456 8.579 ( 3.845 -3.945 1.614) 5.740 8.685 ( 3.224 -1.636 -2.234) 4.250 8.784 ( 5.736 -0.279 -9.276) 10.910 9.115 ( -1.197 3.856 9.252) 10.095 9.229 ( -2.916 3.477 0.914) 4.629 9.380 ( 2.496 -1.893 2.118) 3.781 9.519 ( -1.088 -1.162 -10.766) 10.883 10.664 ( 3.881 1.905 -0.195) 4.327 10.669 ( 4.401 2.228 -0.506) 4.958 10.760 ( 5.301 -0.615 0.422) 5.353 10.773 ( 6.616 -1.321 -1.060) 6.829 10.971 ( -0.216 2.794 6.241) 6.841 11.116 ( 2.891 -0.755 -1.375) 3.290 11.152 ( 2.354 0.723 -5.570) 6.090 11.181 ( 2.958 0.443 -6.124) 6.816 11.680 ( -1.216 -0.924 11.326) 11.429 11.725 ( 0.637 -2.066 12.156) 12.347 11.928 ( -2.445 0.075 -11.424) 11.683 11.980 ( 0.001 -1.550 -11.213) 11.319 12.402 ( -6.089 0.196 7.690) 9.811 12.528 ( -3.160 -2.215 -2.444) 4.568 12.547 ( -0.469 -2.786 2.451) 3.740 12.631 ( 1.482 -4.712 -3.072) 5.817 12.774 ( -3.355 0.999 5.209) 6.276 12.836 ( -4.464 1.304 -0.878) 4.732 12.921 ( 0.158 -2.545 0.110) 2.552 12.944 ( 0.053 -2.041 -2.016) 2.869 13.177 ( -4.023 2.552 4.749) 6.727 13.186 ( -4.383 1.165 5.502) 7.130 13.286 ( -5.797 7.017 -3.829) 9.874 13.363 ( -2.453 1.899 -10.292) 10.749 13.518 ( -0.578 5.503 1.963) 5.871 13.574 ( -0.952 5.115 -1.881) 5.532 13.827 ( 9.087 -3.299 0.710) 9.694 13.840 ( 7.879 -2.372 -0.251) 8.232 14.251 ( 1.152 0.318 9.162) 9.240 14.401 ( 4.507 -6.505 6.307) 10.120 14.425 ( 0.930 0.973 -5.934) 6.085 14.509 ( 3.390 -1.092 -3.414) 4.934 19.351 ( -0.473 1.386 0.474) 1.540 19.373 ( -0.617 2.453 -1.673) 3.033 19.427 ( 0.321 -0.753 0.310) 0.875 19.440 ( -0.279 -0.173 -0.862) 0.923 19.543 ( -0.515 0.274 3.731) 3.776 19.569 ( -1.056 -0.356 1.117) 1.578 19.576 ( -2.251 1.150 0.271) 2.543 19.630 ( -0.316 0.027 -4.123) 4.135 19.773 ( 1.701 0.128 1.716) 2.420 19.795 ( -1.864 -0.077 3.168) 3.676 19.838 ( 0.114 1.921 -2.902) 3.482 19.883 ( -2.064 -0.184 -3.660) 4.206 19.969 ( -1.297 1.002 0.569) 1.735 19.976 ( -1.210 1.088 -0.117) 1.632 20.031 ( 0.314 -0.507 0.593) 0.841 20.034 ( -0.129 -0.468 0.519) 0.710 21.745 ( 3.139 0.527 3.315) 4.596 21.817 ( 3.677 0.639 -3.211) 4.923 21.921 ( 2.298 -6.081 2.025) 6.809 21.963 ( -0.813 -3.162 -1.834) 3.745 22.141 ( -0.384 0.069 3.807) 3.827 22.165 ( -3.715 -0.545 1.851) 4.186 22.202 ( -1.959 0.417 -1.720) 2.640 22.237 ( 0.264 0.185 -4.223) 4.235 22.363 ( 0.014 0.012 1.259) 1.259 22.380 ( 0.230 0.362 -0.444) 0.617 22.421 ( 1.534 -0.952 0.434) 1.857 22.428 ( 1.971 -1.329 -0.204) 2.386 22.704 ( -0.765 1.241 1.055) 1.800 22.731 ( -1.529 2.151 -1.384) 2.980 22.771 ( -0.717 -0.577 1.901) 2.112 22.810 ( -0.939 -0.582 -1.408) 1.790 ======================= Grid point 56 (23/30) ======================= q-point: ( 0.22 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 21.789 13.247 -2.568) 25.629 1.279 ( 9.234 2.277 -7.049) 11.838 1.421 ( 9.174 18.203 10.194) 22.790 1.567 ( -3.480 3.294 3.552) 5.965 1.700 ( -6.023 14.930 -8.615) 18.260 1.771 ( -0.344 5.933 -4.466) 7.434 1.875 ( 3.221 -8.556 7.753) 11.987 1.969 ( 6.604 7.575 -5.141) 11.288 1.993 ( 1.804 2.669 -2.351) 3.988 2.060 ( 6.859 -6.693 -1.027) 9.638 2.187 ( 0.373 -3.460 6.352) 7.243 2.287 ( 4.705 -3.185 9.894) 11.409 2.318 ( -0.184 1.762 -4.231) 4.587 2.435 ( 2.356 -1.454 1.633) 3.214 2.449 ( 6.722 -1.911 11.092) 13.110 2.495 ( 10.115 4.847 0.013) 11.216 2.525 ( 8.855 -2.308 -4.663) 10.270 2.599 ( 3.598 -2.024 -3.022) 5.116 2.615 ( 6.660 0.477 2.233) 7.041 2.694 ( 14.037 4.376 7.543) 16.525 2.712 ( 10.070 3.658 -0.929) 10.754 2.763 ( 5.257 0.059 1.211) 5.395 2.820 ( 1.863 -0.695 2.067) 2.868 2.832 ( -0.669 -0.504 5.302) 5.368 2.890 ( -1.711 0.146 0.023) 1.717 2.939 ( 6.787 1.422 0.512) 6.953 2.967 ( -1.045 0.661 -0.050) 1.238 3.041 ( 2.528 1.004 -5.451) 6.092 3.066 ( 1.621 -2.222 -0.025) 2.750 3.135 ( 3.972 -0.701 -1.389) 4.266 3.147 ( 2.091 5.041 -3.212) 6.333 3.221 ( 3.688 1.892 -1.173) 4.308 3.225 ( 4.528 0.157 0.630) 4.575 3.252 ( 2.787 0.154 -2.423) 3.696 3.355 ( -0.194 3.488 -1.191) 3.691 3.371 ( 1.808 3.852 -2.242) 4.810 3.377 ( -2.799 6.242 -5.047) 8.502 3.419 ( 1.130 0.230 -6.108) 6.216 3.485 ( 2.087 3.948 -3.159) 5.470 3.514 ( -1.483 -4.281 -0.028) 4.531 3.600 ( 1.785 -1.489 0.853) 2.476 3.642 ( -0.872 2.138 1.179) 2.593 3.673 ( 4.561 2.717 2.095) 5.707 3.681 ( 2.113 1.559 -6.021) 6.569 3.753 ( -0.290 -0.409 -1.798) 1.866 3.772 ( -2.553 2.909 -4.232) 5.735 3.882 ( 0.802 3.925 1.235) 4.192 3.939 ( -0.152 0.005 -1.067) 1.078 3.974 ( -4.470 -3.648 1.998) 6.106 4.058 ( -1.422 -0.341 -0.404) 1.517 4.120 ( 1.921 -5.212 -1.163) 5.675 4.128 ( -4.701 0.055 0.537) 4.732 4.136 ( -2.691 -3.817 3.506) 5.839 4.152 ( -7.144 3.415 -3.752) 8.762 4.209 ( 1.114 -4.216 4.285) 6.113 4.252 ( -2.170 -3.002 0.149) 3.707 4.269 ( -4.178 -5.616 4.906) 8.547 4.320 ( -2.706 2.930 5.707) 6.963 4.337 ( -3.796 0.252 2.614) 4.616 4.387 ( -0.911 -2.726 -2.083) 3.549 4.402 ( -1.347 -5.346 0.350) 5.525 4.428 ( -3.975 -0.788 -4.042) 5.723 4.469 ( -1.390 -2.770 2.045) 3.713 4.559 ( 2.042 -5.221 -1.720) 5.865 4.619 ( 2.713 0.240 -1.363) 3.045 4.640 ( -1.845 -4.540 -1.274) 5.064 4.659 ( -1.864 -2.595 -0.654) 3.261 4.737 ( -0.963 -2.427 -1.532) 3.028 4.757 ( -0.398 -3.697 -1.067) 3.869 4.774 ( -0.263 -6.730 -1.351) 6.869 4.875 ( 0.033 -2.565 1.275) 2.865 4.916 ( 7.929 1.908 7.883) 11.342 4.941 ( 0.696 -11.061 1.764) 11.222 4.993 ( 3.129 -0.565 0.763) 3.270 5.108 ( 0.551 -2.713 -2.993) 4.077 5.136 ( 1.887 -0.767 -6.011) 6.347 5.235 ( -2.623 0.139 -0.641) 2.704 5.289 ( -2.502 0.185 -2.758) 3.728 5.338 ( -2.241 1.021 1.936) 3.132 5.366 ( 0.956 -2.276 1.288) 2.785 5.477 ( -4.082 3.042 7.067) 8.710 5.560 ( -3.260 -0.626 6.045) 6.897 5.603 ( -2.237 1.641 1.138) 2.999 5.650 ( 0.230 0.423 -1.760) 1.825 5.833 ( -8.965 -4.143 0.336) 9.882 5.854 ( 3.999 -2.385 -6.269) 7.809 5.886 ( -3.101 -4.320 -1.913) 5.651 5.899 ( 4.950 -4.528 -7.338) 9.943 6.144 ( -7.932 0.601 12.796) 15.067 6.285 ( 3.276 -1.632 2.918) 4.681 6.344 ( -3.106 1.913 7.827) 8.635 6.352 ( -3.627 2.554 1.608) 4.718 6.373 ( 1.057 -0.836 -1.909) 2.337 6.425 ( -5.139 2.709 -10.021) 11.583 6.480 ( 2.530 7.742 0.758) 8.180 6.564 ( -3.188 8.266 -3.713) 9.606 6.635 ( -0.841 1.404 -4.862) 5.130 6.671 ( -1.884 1.813 -1.101) 2.838 6.823 ( -3.656 6.252 0.427) 7.256 6.889 ( -1.443 7.813 -3.522) 8.691 6.986 ( -7.413 -1.017 3.680) 8.339 7.074 ( -8.208 -3.747 -1.799) 9.201 7.162 ( 2.545 -1.240 3.360) 4.394 7.205 ( 1.793 3.683 5.921) 7.200 7.268 ( 5.125 5.203 -4.167) 8.409 7.286 ( 2.248 2.353 -1.131) 3.445 7.493 ( -3.854 0.439 1.725) 4.245 7.512 ( -2.812 -0.342 2.109) 3.531 7.588 ( -5.377 0.280 1.360) 5.553 7.596 ( -1.835 1.832 -1.386) 2.940 7.696 ( -2.250 -1.251 0.101) 2.576 7.738 ( -1.849 2.118 -4.378) 5.203 7.780 ( 2.385 -0.126 2.563) 3.504 7.847 ( 3.170 -1.664 -1.988) 4.095 7.972 ( -3.880 1.908 0.809) 4.398 7.986 ( -0.569 -0.528 0.049) 0.778 8.121 ( 0.078 -1.249 6.017) 6.146 8.171 ( 1.872 -0.765 -0.690) 2.137 8.252 ( 5.524 -0.983 -0.346) 5.621 8.322 ( 5.899 -5.834 -4.578) 9.476 8.550 ( -0.255 -4.499 5.547) 7.146 8.659 ( 3.895 0.060 -2.920) 4.868 8.761 ( 4.928 -0.302 2.005) 5.329 8.890 ( 4.883 1.803 -6.326) 8.192 9.108 ( -0.604 2.876 2.576) 3.908 9.153 ( -4.305 5.922 -0.384) 7.332 9.380 ( -2.214 -2.902 2.508) 4.428 9.457 ( -4.609 -2.985 -4.687) 7.220 10.740 ( 3.795 2.602 1.898) 4.977 10.795 ( 6.622 2.321 -2.729) 7.529 10.884 ( 6.393 -0.673 1.176) 6.535 10.906 ( 5.771 -1.058 0.064) 5.868 10.961 ( 0.205 3.545 3.729) 5.149 11.104 ( -2.879 2.570 -8.167) 9.033 11.243 ( 5.867 -3.503 0.507) 6.852 11.289 ( 6.497 -1.411 -3.952) 7.734 11.643 ( -1.739 0.244 9.354) 9.517 11.783 ( 3.294 -3.720 7.937) 9.364 11.866 ( -1.261 1.688 -7.314) 7.611 12.016 ( 3.598 -3.195 -8.925) 10.139 12.262 ( -7.401 1.154 7.325) 10.477 12.397 ( -8.347 1.195 -4.989) 9.798 12.578 ( 1.870 -8.447 4.225) 9.628 12.642 ( -1.712 -8.348 0.242) 8.525 12.746 ( 0.590 1.513 -0.512) 1.703 12.777 ( -0.068 1.495 -2.113) 2.590 12.902 ( -0.744 -1.544 1.957) 2.601 12.944 ( -0.545 -2.964 -1.216) 3.250 13.064 ( -5.819 3.249 5.581) 8.693 13.103 ( -3.826 1.174 5.167) 6.536 13.190 ( -4.490 6.345 -2.967) 8.320 13.240 ( -7.894 4.328 -8.107) 12.115 13.554 ( 4.213 7.094 2.677) 8.674 13.637 ( 5.508 5.866 -4.705) 9.321 13.989 ( 6.747 -4.138 1.695) 8.094 14.014 ( 8.224 -4.228 -0.952) 9.296 14.267 ( 0.250 0.983 8.127) 8.190 14.425 ( -1.257 1.219 -5.225) 5.511 14.452 ( 0.818 -4.226 4.783) 6.435 14.555 ( 0.691 -1.668 -3.757) 4.168 19.348 ( 0.071 1.525 0.480) 1.600 19.369 ( -0.036 2.028 -1.590) 2.577 19.419 ( -1.000 -0.288 0.032) 1.041 19.419 ( -1.403 0.222 0.003) 1.420 19.503 ( -2.755 0.260 1.850) 3.328 19.519 ( -3.163 1.046 0.017) 3.332 19.545 ( -2.043 -0.634 1.366) 2.538 19.591 ( -3.562 -0.742 -2.241) 4.273 19.784 ( 0.947 0.556 1.400) 1.779 19.807 ( 0.906 0.494 -0.266) 1.066 19.855 ( 1.538 -0.356 -0.781) 1.761 19.866 ( 1.167 -0.479 -1.879) 2.263 19.946 ( -1.230 0.871 0.686) 1.656 19.955 ( -1.030 0.965 -0.183) 1.423 20.013 ( -1.384 -0.695 1.353) 2.056 20.025 ( -0.997 -0.798 0.062) 1.279 21.831 ( 4.650 0.100 2.248) 5.166 21.894 ( 2.229 -0.140 -3.512) 4.162 21.956 ( 2.166 -1.908 -0.657) 2.960 21.958 ( 1.262 -2.546 -0.709) 2.929 22.086 ( -3.698 0.338 3.456) 5.073 22.138 ( 0.133 -0.998 4.198) 4.317 22.157 ( -2.276 0.943 -2.237) 3.328 22.243 ( 0.235 -0.931 -4.651) 4.749 22.370 ( 0.914 1.233 1.384) 2.067 22.390 ( 0.889 1.146 -0.630) 1.581 22.465 ( 2.745 -1.306 1.023) 3.208 22.484 ( 3.324 -1.678 -0.580) 3.769 22.689 ( -0.793 0.823 0.820) 1.407 22.707 ( -1.043 1.261 -0.747) 1.799 22.745 ( -1.932 -0.550 1.631) 2.588 22.776 ( -2.295 -0.702 -1.164) 2.667 ======================= Grid point 57 (24/30) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -0.672 4.880 8.278) 9.632 1.443 ( 2.493 8.437 0.625) 8.820 1.564 ( -2.467 6.919 -6.351) 9.710 1.619 ( 11.976 16.109 1.953) 20.168 1.716 ( 3.258 8.400 -4.225) 9.951 1.790 ( 11.010 6.819 -4.744) 13.793 1.883 ( -2.177 -8.429 6.685) 10.976 1.942 ( -3.222 5.120 -0.791) 6.101 2.010 ( -7.106 -2.416 -2.738) 7.989 2.097 ( -2.614 4.724 -5.131) 7.449 2.199 ( -1.012 4.411 2.760) 5.301 2.260 ( -1.114 -1.591 -0.271) 1.961 2.344 ( 1.631 2.675 5.597) 6.414 2.387 ( -2.382 1.034 3.858) 4.651 2.449 ( 2.019 0.051 4.134) 4.601 2.483 ( -4.517 2.776 3.730) 6.482 2.538 ( -2.119 4.733 0.606) 5.221 2.620 ( -3.859 -2.773 -3.662) 5.999 2.684 ( -5.803 -3.666 0.165) 6.866 2.723 ( -4.701 -1.427 -1.815) 5.237 2.793 ( -2.279 -2.778 -0.976) 3.724 2.815 ( 1.964 -3.920 1.761) 4.724 2.862 ( -0.730 1.908 0.870) 2.220 2.940 ( -1.660 1.776 -3.964) 4.650 2.971 ( 8.258 0.929 1.623) 8.467 3.017 ( 5.161 -2.723 -0.899) 5.904 3.072 ( 7.312 3.937 -1.537) 8.445 3.115 ( 2.423 -0.821 3.314) 4.186 3.151 ( 4.435 3.865 -1.734) 6.133 3.195 ( 1.252 -2.281 -0.880) 2.747 3.266 ( -1.032 4.217 3.573) 5.622 3.296 ( 5.539 -3.430 2.094) 6.843 3.315 ( 7.621 -1.357 -3.045) 8.318 3.341 ( 4.050 1.710 -2.751) 5.186 3.408 ( 3.567 -0.450 -0.418) 3.620 3.440 ( 1.395 3.564 -3.777) 5.377 3.454 ( 5.224 -4.278 -2.575) 7.226 3.494 ( 10.004 2.531 -2.544) 10.629 3.563 ( 11.265 -0.899 5.817) 12.710 3.596 ( 0.307 -2.067 2.048) 2.925 3.631 ( 2.715 -5.146 -0.388) 5.831 3.659 ( 5.735 3.062 4.495) 7.904 3.717 ( 0.874 1.514 2.779) 3.283 3.770 ( 0.914 2.684 -3.244) 4.309 3.799 ( 3.741 0.987 3.039) 4.920 3.866 ( -0.451 0.972 0.030) 1.072 3.877 ( 1.814 2.916 1.193) 3.636 3.925 ( -7.907 0.861 -1.408) 8.077 3.951 ( 6.424 1.673 -5.941) 8.909 4.001 ( 1.792 2.108 -5.125) 5.824 4.042 ( 1.526 0.514 -0.937) 1.863 4.046 ( -3.381 1.949 -2.041) 4.404 4.092 ( 5.541 -3.452 1.707) 6.748 4.152 ( -2.604 0.823 2.624) 3.787 4.167 ( -1.832 1.162 0.765) 2.301 4.207 ( -0.607 -2.950 -2.828) 4.131 4.249 ( 3.224 -2.552 0.211) 4.118 4.287 ( -2.421 0.516 -0.734) 2.582 4.327 ( 1.687 -0.364 1.274) 2.145 4.367 ( 2.044 -0.925 -1.032) 2.470 4.382 ( 1.947 -0.125 1.692) 2.582 4.437 ( 2.621 -0.242 -1.901) 3.247 4.506 ( 4.063 -2.436 1.296) 4.911 4.565 ( -1.270 -2.853 -3.906) 5.001 4.629 ( 3.187 -8.818 1.788) 9.545 4.648 ( 1.444 -1.595 0.019) 2.152 4.658 ( 4.168 -0.734 -0.841) 4.315 4.701 ( -1.020 -3.515 0.276) 3.670 4.761 ( 0.970 -4.690 -0.660) 4.835 4.795 ( -0.207 -4.505 -4.729) 6.535 4.856 ( -1.731 -8.102 1.797) 8.478 4.948 ( 0.743 -5.475 0.392) 5.539 5.020 ( -4.006 -3.043 -2.656) 5.689 5.072 ( -0.721 -0.090 -2.756) 2.850 5.098 ( 3.244 -0.825 5.815) 6.710 5.167 ( -3.998 1.162 3.356) 5.347 5.180 ( 0.901 -1.227 -0.801) 1.720 5.237 ( -0.663 0.039 3.440) 3.504 5.296 ( -2.845 -1.018 -4.401) 5.338 5.346 ( -3.254 -2.637 -3.227) 5.287 5.411 ( -0.970 2.089 5.777) 6.219 5.514 ( 0.032 4.792 4.282) 6.427 5.570 ( -0.807 2.305 4.385) 5.020 5.635 ( -3.733 0.749 1.137) 3.974 5.695 ( -1.217 -4.756 -2.549) 5.532 5.813 ( -2.416 -2.067 -6.639) 7.361 5.901 ( -2.832 -5.843 2.778) 7.062 5.982 ( -3.666 -4.050 6.574) 8.547 6.024 ( 3.759 -3.458 -1.456) 5.311 6.188 ( -8.710 -2.789 7.752) 11.989 6.222 ( -7.861 5.008 3.102) 9.823 6.264 ( -4.919 4.095 -8.553) 10.683 6.364 ( -2.309 -0.223 -3.103) 3.875 6.394 ( 0.373 1.170 -3.207) 3.434 6.515 ( -0.319 7.667 2.389) 8.037 6.537 ( -0.579 0.770 1.237) 1.568 6.588 ( -5.947 -3.752 -5.304) 8.808 6.626 ( -2.552 3.601 -1.868) 4.792 6.718 ( -5.628 9.428 2.936) 11.366 6.856 ( -3.203 9.994 -6.226) 12.202 6.899 ( 0.211 0.472 -0.123) 0.531 6.911 ( -2.843 -3.622 -1.089) 4.732 7.187 ( -1.763 -2.761 5.246) 6.184 7.252 ( -0.464 3.086 4.271) 5.290 7.282 ( -0.988 1.997 -2.629) 3.446 7.342 ( -4.419 -1.238 -1.885) 4.962 7.421 ( 4.877 2.699 3.084) 6.370 7.473 ( -0.272 1.224 -0.385) 1.312 7.510 ( -4.042 -0.233 0.971) 4.164 7.566 ( 1.345 1.520 -1.798) 2.711 7.648 ( -0.932 1.585 2.768) 3.323 7.706 ( -0.299 4.437 -4.551) 6.363 7.853 ( 3.212 -0.247 1.164) 3.425 7.913 ( 1.696 -0.546 -1.171) 2.132 7.933 ( -0.037 3.984 0.449) 4.010 7.983 ( -0.283 0.196 -1.663) 1.698 8.152 ( 2.503 -3.693 5.472) 7.061 8.219 ( 2.659 -3.282 -1.719) 4.560 8.333 ( 0.863 -8.133 0.493) 8.194 8.387 ( 0.065 -9.866 -2.887) 10.280 8.573 ( 3.847 4.925 8.981) 10.941 8.751 ( 5.472 5.032 -6.891) 10.136 8.890 ( 7.394 -1.001 3.734) 8.344 8.975 ( 2.858 3.558 -2.860) 5.386 9.029 ( -6.160 7.087 2.708) 9.773 9.105 ( -0.681 -0.649 -4.246) 4.349 9.309 ( -4.553 -2.545 2.202) 5.661 9.354 ( -5.392 -2.488 -2.103) 6.300 10.800 ( 2.071 3.346 3.673) 5.382 10.885 ( 0.734 2.718 0.726) 2.908 10.914 ( 0.499 4.364 -1.541) 4.655 11.007 ( 0.371 1.065 -4.007) 4.163 11.051 ( 5.772 -0.454 0.335) 5.799 11.091 ( 6.498 -0.744 -1.944) 6.823 11.344 ( 3.035 -7.795 0.523) 8.382 11.387 ( 1.881 -6.472 -3.180) 7.453 11.652 ( 3.586 4.345 6.408) 8.532 11.766 ( -0.904 4.330 -3.198) 5.458 11.964 ( 5.576 -4.820 4.068) 8.419 12.074 ( -0.869 -2.232 -1.771) 2.979 12.144 ( -3.262 0.681 2.068) 3.922 12.252 ( -2.066 2.592 -5.617) 6.523 12.545 ( -5.553 -7.783 4.097) 10.401 12.604 ( -2.136 -11.796 -0.247) 11.990 12.771 ( 2.268 2.659 -0.044) 3.495 12.806 ( 1.304 0.034 -3.058) 3.324 12.899 ( -0.202 0.284 3.555) 3.572 12.927 ( -0.985 -0.976 0.805) 1.603 12.988 ( -1.825 1.245 2.667) 3.463 13.034 ( -2.610 -0.394 2.782) 3.835 13.084 ( -5.073 6.566 -5.366) 9.881 13.109 ( -4.913 3.398 -3.628) 6.989 13.688 ( 8.876 7.171 2.424) 11.666 13.758 ( 6.340 6.203 -4.157) 9.796 14.072 ( 0.625 -1.481 4.582) 4.855 14.132 ( 2.683 -3.168 -1.651) 4.467 14.280 ( 2.011 -0.560 3.980) 4.495 14.379 ( -2.656 0.839 -3.891) 4.785 14.446 ( -1.183 -3.177 3.848) 5.129 14.533 ( -2.719 -2.020 -3.435) 4.824 19.353 ( 0.396 1.234 0.387) 1.353 19.367 ( -0.119 1.273 -0.958) 1.597 19.391 ( -1.165 0.555 0.422) 1.358 19.400 ( -0.729 0.053 -0.357) 0.813 19.450 ( -2.433 0.120 0.720) 2.540 19.457 ( -2.751 0.436 0.057) 2.786 19.488 ( -3.166 -0.722 0.757) 3.335 19.510 ( -3.990 -0.627 -0.922) 4.143 19.815 ( 1.694 0.749 0.298) 1.876 19.826 ( 1.417 1.173 -0.614) 1.939 19.890 ( 1.069 -0.281 0.031) 1.106 19.901 ( 1.624 -0.429 -0.905) 1.908 19.922 ( -0.714 0.111 0.715) 1.016 19.932 ( -0.983 0.507 -0.216) 1.127 19.985 ( -1.362 -0.708 1.051) 1.860 20.000 ( -1.393 -0.866 -0.271) 1.662 21.898 ( 0.696 0.604 -0.124) 0.929 21.909 ( 2.128 0.518 -0.869) 2.357 21.994 ( -0.050 -1.228 2.130) 2.459 22.027 ( 3.152 -2.690 -1.726) 4.489 22.038 ( 1.296 0.342 1.694) 2.160 22.100 ( -2.480 1.289 -2.808) 3.962 22.159 ( 0.921 -2.593 3.561) 4.500 22.236 ( -1.233 -2.577 -3.252) 4.328 22.413 ( 3.533 2.446 0.577) 4.335 22.424 ( 2.779 2.382 -0.415) 3.683 22.526 ( 3.127 -1.140 1.489) 3.646 22.554 ( 3.494 -1.535 -0.962) 3.936 22.667 ( -1.627 0.488 0.690) 1.834 22.679 ( -2.185 0.686 -0.410) 2.326 22.695 ( -2.894 -0.150 1.345) 3.195 22.723 ( -2.714 -0.425 -1.041) 2.938 ======================= Grid point 58 (25/30) ======================= q-point: ( 0.44 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 6.086 5.288 5.449) 9.731 1.485 ( 2.920 5.313 -1.752) 6.310 1.561 ( -1.125 5.696 0.732) 5.852 1.648 ( -8.027 2.094 -4.079) 9.244 1.763 ( 1.224 8.374 6.256) 10.524 1.828 ( 0.806 6.518 4.068) 7.726 1.864 ( -2.367 4.341 3.099) 5.836 1.910 ( 1.815 5.453 -0.731) 5.793 1.940 ( -4.883 4.056 0.276) 6.354 2.065 ( -7.001 4.024 4.602) 9.295 2.147 ( 9.957 5.697 -15.530) 19.308 2.301 ( -3.160 1.115 -11.340) 11.825 2.364 ( 3.136 -1.876 5.057) 6.239 2.380 ( 0.640 2.731 3.883) 4.790 2.388 ( 0.584 0.633 5.154) 5.225 2.489 ( -2.161 0.157 5.119) 5.559 2.523 ( 0.352 5.157 -2.989) 5.971 2.558 ( -4.679 0.138 -1.134) 4.817 2.584 ( -1.860 -4.691 -2.301) 5.547 2.600 ( -4.092 -2.984 -0.195) 5.069 2.792 ( 2.786 -2.129 1.688) 3.892 2.842 ( 0.616 -4.800 3.050) 5.720 2.870 ( 1.339 0.256 -1.825) 2.278 2.936 ( -4.600 -1.710 -0.169) 4.910 2.980 ( 2.705 4.272 1.539) 5.286 3.023 ( -2.440 5.967 3.254) 7.221 3.109 ( -1.291 5.209 -6.527) 8.450 3.110 ( -1.437 -1.753 -7.375) 7.716 3.250 ( 4.952 1.810 3.201) 6.168 3.299 ( 5.432 -2.629 -0.706) 6.076 3.322 ( 4.862 1.301 3.426) 6.089 3.349 ( 1.016 -5.292 4.154) 6.804 3.372 ( -1.348 -1.990 0.180) 2.410 3.408 ( 2.332 6.471 3.171) 7.574 3.437 ( -0.980 -2.457 1.825) 3.214 3.470 ( -3.012 2.655 4.482) 6.017 3.495 ( 5.020 -7.056 -6.330) 10.727 3.564 ( -3.055 -3.040 -2.668) 5.069 3.593 ( -1.201 0.366 -5.196) 5.345 3.630 ( -1.491 -2.772 -2.501) 4.020 3.650 ( 2.724 -1.202 1.157) 3.194 3.701 ( -2.315 1.403 -0.433) 2.741 3.728 ( -1.395 -4.646 0.597) 4.888 3.755 ( -4.970 -1.545 -0.785) 5.263 3.823 ( 3.788 1.524 3.950) 5.681 3.877 ( 3.412 0.275 -1.064) 3.584 3.945 ( 4.979 1.929 2.011) 5.706 3.965 ( -2.085 1.971 2.801) 4.010 3.986 ( 4.209 4.053 0.947) 5.920 4.024 ( 2.267 2.276 -3.602) 4.826 4.069 ( 0.314 1.410 0.471) 1.519 4.091 ( 1.915 1.312 3.622) 4.302 4.131 ( 1.403 -0.558 -1.527) 2.148 4.157 ( -3.216 -1.683 3.392) 4.968 4.177 ( 4.046 1.116 -1.319) 4.400 4.218 ( -0.778 0.921 -1.955) 2.297 4.267 ( -0.531 1.666 1.431) 2.259 4.309 ( 3.870 0.362 -2.588) 4.670 4.317 ( -2.544 1.310 -1.278) 3.134 4.382 ( -1.770 0.667 -3.191) 3.709 4.537 ( 9.320 -0.237 2.768) 9.725 4.583 ( 2.877 -1.808 1.780) 3.836 4.602 ( 9.458 -7.024 0.180) 11.783 4.640 ( 7.905 -4.172 0.294) 8.944 4.690 ( -0.145 -5.451 -0.952) 5.536 4.711 ( 0.554 -5.332 -2.610) 5.963 4.727 ( 2.857 -5.115 -3.113) 6.634 4.772 ( 3.233 -2.402 1.041) 4.160 4.793 ( 2.598 -6.654 -5.945) 9.294 4.823 ( 3.278 -1.672 -3.419) 5.022 4.844 ( 0.067 -2.624 -0.248) 2.637 4.889 ( 1.565 -3.042 -3.669) 5.017 4.975 ( -3.446 0.983 2.120) 4.164 4.991 ( -0.918 2.267 0.345) 2.470 5.082 ( -5.264 0.334 5.101) 7.337 5.113 ( 3.000 -0.069 -0.009) 3.001 5.135 ( -2.197 -1.754 -1.122) 3.027 5.209 ( -3.613 -1.100 -1.018) 3.912 5.228 ( -6.763 2.349 -0.961) 7.223 5.244 ( -6.533 -0.076 -1.101) 6.625 5.448 ( 3.816 -0.851 6.253) 7.374 5.530 ( -2.543 1.394 4.671) 5.498 5.565 ( 0.771 2.311 -1.255) 2.741 5.577 ( -1.193 1.764 0.588) 2.210 5.723 ( 3.911 -2.148 4.009) 5.998 5.774 ( -3.212 -4.406 1.585) 5.678 5.819 ( 0.208 -1.682 4.151) 4.484 5.911 ( -5.914 -5.194 -2.162) 8.163 6.069 ( -4.036 3.512 4.711) 7.129 6.085 ( -1.601 -4.144 0.737) 4.503 6.095 ( 5.068 -1.759 1.859) 5.678 6.221 ( -3.703 2.100 -9.130) 10.074 6.313 ( -1.629 -2.186 -1.860) 3.301 6.339 ( -0.633 -1.183 -4.297) 4.502 6.389 ( -8.712 -5.991 -0.597) 10.590 6.432 ( -6.691 -3.258 -3.079) 8.053 6.563 ( 3.055 6.893 4.198) 8.629 6.627 ( -2.221 10.053 5.823) 11.829 6.671 ( 2.817 6.686 -3.856) 8.216 6.762 ( -5.299 8.507 -4.539) 11.002 6.936 ( 5.757 -1.690 1.993) 6.323 6.997 ( 6.292 1.335 -2.640) 6.953 7.080 ( -7.355 -2.584 2.446) 8.171 7.135 ( -7.212 0.788 -2.165) 7.571 7.325 ( 3.580 2.132 0.161) 4.169 7.349 ( 3.410 2.277 -1.127) 4.252 7.407 ( -4.150 2.758 0.248) 4.990 7.435 ( -4.003 4.389 -1.189) 6.058 7.547 ( 4.823 0.161 6.270) 7.912 7.601 ( 0.200 -1.259 4.326) 4.510 7.669 ( 2.356 1.340 -0.151) 2.714 7.704 ( -0.692 2.888 -3.538) 4.619 7.904 ( 2.050 1.067 0.205) 2.320 7.924 ( 0.482 1.159 -0.828) 1.504 7.939 ( -0.205 2.463 -2.257) 3.347 7.962 ( -1.750 0.157 -3.125) 3.585 8.216 ( 3.774 -5.943 4.269) 8.233 8.277 ( 2.858 -6.035 -1.425) 6.828 8.294 ( -3.091 -8.139 1.966) 8.926 8.348 ( -3.238 -7.378 -2.232) 8.360 8.699 ( 7.655 8.291 8.406) 14.072 8.834 ( -1.827 5.904 1.964) 6.485 8.905 ( -0.726 7.586 -4.308) 8.754 8.969 ( -3.034 4.567 -4.486) 7.084 9.053 ( 7.388 -2.280 4.125) 8.763 9.140 ( 3.325 -3.049 -2.815) 5.318 9.203 ( -5.415 -1.693 1.236) 5.807 9.247 ( -5.144 -2.310 -1.992) 5.980 10.831 ( 1.257 3.897 4.204) 5.868 10.859 ( -1.622 4.071 4.175) 6.053 10.942 ( 1.285 3.725 -5.508) 6.772 10.971 ( -1.765 3.629 -5.609) 6.910 11.197 ( 7.207 -5.179 2.326) 9.174 11.239 ( 6.226 -4.319 -0.530) 7.596 11.333 ( -3.513 -7.949 -0.252) 8.695 11.361 ( -3.690 -6.246 -1.864) 7.490 11.778 ( 8.101 4.658 1.957) 9.548 11.811 ( 4.918 5.554 -0.773) 7.459 11.922 ( -5.868 1.864 1.485) 6.333 11.959 ( -9.076 2.184 -1.625) 9.476 12.220 ( 8.962 -3.516 5.667) 11.171 12.353 ( 7.489 -5.490 -5.522) 10.804 12.401 ( -7.934 -6.209 4.503) 11.035 12.511 ( -6.852 -9.752 -4.412) 12.709 12.824 ( 2.487 3.550 1.353) 4.541 12.834 ( 1.808 1.800 0.790) 2.671 12.879 ( -1.507 3.078 1.749) 3.848 12.893 ( -2.334 2.526 1.226) 3.651 12.974 ( 0.453 -1.552 1.734) 2.370 13.009 ( -2.826 1.972 -1.598) 3.799 13.017 ( 0.411 -0.729 -1.885) 2.063 13.041 ( -1.731 0.663 -3.669) 4.110 13.883 ( 8.275 4.909 0.624) 9.642 13.898 ( 9.050 5.390 -0.461) 10.544 14.016 ( -5.268 2.885 4.208) 7.333 14.085 ( -7.148 1.808 -1.918) 7.618 14.355 ( 4.848 -2.639 0.117) 5.521 14.366 ( 1.578 -2.223 -0.884) 2.866 14.410 ( -2.271 -3.049 1.881) 4.242 14.455 ( -4.748 -2.489 -1.983) 5.716 19.365 ( 0.918 0.912 0.066) 1.296 19.367 ( 0.248 0.828 -0.109) 0.871 19.375 ( -0.505 0.652 0.551) 0.992 19.389 ( -0.936 0.723 -0.663) 1.355 19.414 ( -0.370 -0.190 0.443) 0.608 19.421 ( -0.659 -0.339 0.058) 0.743 19.434 ( -1.883 -0.549 0.126) 1.966 19.444 ( -2.457 -0.333 -0.479) 2.525 19.848 ( 1.632 0.975 0.444) 1.953 19.859 ( 1.726 1.174 -0.498) 2.146 19.879 ( -1.391 1.123 0.619) 1.892 19.893 ( -1.555 1.043 -0.568) 1.957 19.935 ( 1.198 -1.099 0.399) 1.674 19.945 ( 1.423 -1.012 -0.523) 1.823 19.959 ( -1.208 -0.856 0.658) 1.620 19.973 ( -1.318 -0.918 -0.486) 1.678 21.914 ( 1.381 1.472 1.622) 2.589 21.951 ( -1.691 1.212 2.656) 3.374 21.962 ( 2.211 1.007 -1.894) 3.081 22.022 ( -2.974 0.632 -3.018) 4.284 22.109 ( 3.232 -2.531 0.038) 4.105 22.115 ( 3.839 -2.440 -0.445) 4.571 22.156 ( -1.382 -3.557 1.532) 4.113 22.191 ( -3.196 -2.821 -1.484) 4.514 22.503 ( 5.071 1.971 0.013) 5.441 22.505 ( 4.960 2.288 -0.099) 5.463 22.583 ( 1.325 -0.344 1.252) 1.855 22.601 ( -2.963 0.420 -0.330) 3.011 22.611 ( -3.146 0.884 0.369) 3.289 22.626 ( 1.532 -0.531 -0.700) 1.766 22.643 ( -2.247 -0.169 1.621) 2.776 22.675 ( -2.309 -0.528 -1.134) 2.626 ======================= Grid point 63 (26/30) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.000 12.863 13.904) 18.941 1.104 ( 0.000 21.444 0.911) 21.464 1.225 ( 0.000 -7.417 -4.582) 8.718 1.342 ( 0.000 -0.366 -15.943) 15.948 1.360 ( 0.000 -2.915 -3.155) 4.295 1.507 ( 0.000 -12.772 -2.134) 12.950 1.542 ( 0.000 -1.569 -14.804) 14.887 1.605 ( 0.000 -11.480 -9.505) 14.904 1.800 ( 0.000 5.164 11.517) 12.622 1.915 ( 0.000 -5.014 13.480) 14.382 2.036 ( 0.000 6.086 -6.537) 8.931 2.125 ( 0.000 -0.123 2.821) 2.824 2.187 ( 0.000 3.284 12.896) 13.308 2.262 ( 0.000 14.083 12.327) 18.716 2.273 ( 0.000 2.829 11.042) 11.399 2.444 ( 0.000 -0.534 -3.847) 3.883 2.482 ( 0.000 2.464 4.245) 4.908 2.498 ( 0.000 1.428 7.327) 7.465 2.603 ( 0.000 -2.181 -3.229) 3.897 2.617 ( 0.000 -2.656 -3.667) 4.527 2.682 ( 0.000 17.776 -0.156) 17.776 2.751 ( 0.000 7.495 -0.363) 7.504 2.769 ( 0.000 0.925 2.169) 2.358 2.776 ( 0.000 8.500 -2.631) 8.898 2.876 ( 0.000 -2.712 -5.935) 6.525 3.013 ( 0.000 3.424 4.195) 5.415 3.014 ( 0.000 10.642 -13.189) 16.947 3.058 ( 0.000 -7.756 1.369) 7.876 3.069 ( 0.000 9.140 -3.799) 9.898 3.177 ( 0.000 1.696 -9.151) 9.307 3.189 ( 0.000 1.263 4.037) 4.230 3.247 ( 0.000 9.301 -4.550) 10.355 3.268 ( 0.000 -4.247 3.126) 5.274 3.305 ( 0.000 -7.433 1.851) 7.660 3.329 ( 0.000 0.155 -2.989) 2.993 3.425 ( 0.000 1.859 8.620) 8.818 3.482 ( 0.000 2.549 6.637) 7.110 3.497 ( 0.000 -3.883 5.576) 6.795 3.536 ( 0.000 -0.989 0.040) 0.990 3.608 ( 0.000 -11.307 -11.489) 16.120 3.656 ( 0.000 2.190 -6.572) 6.927 3.658 ( 0.000 -0.621 -2.716) 2.786 3.710 ( 0.000 -6.353 3.492) 7.250 3.731 ( 0.000 -4.104 -3.751) 5.560 3.752 ( 0.000 -6.357 2.006) 6.666 3.785 ( 0.000 -14.654 -8.629) 17.006 3.873 ( 0.000 0.413 -11.202) 11.209 3.906 ( 0.000 -2.088 -7.654) 7.933 3.981 ( 0.000 0.405 -1.658) 1.706 3.991 ( 0.000 3.693 2.868) 4.676 4.009 ( 0.000 1.792 -1.525) 2.353 4.074 ( 0.000 -7.636 -6.666) 10.137 4.146 ( 0.000 3.699 5.688) 6.785 4.159 ( 0.000 5.402 4.150) 6.812 4.215 ( 0.000 -1.103 4.137) 4.281 4.224 ( 0.000 -0.529 -1.625) 1.709 4.238 ( 0.000 -3.201 5.132) 6.048 4.286 ( 0.000 3.236 -7.167) 7.864 4.334 ( 0.000 2.193 -0.077) 2.195 4.335 ( 0.000 -5.559 -3.496) 6.568 4.416 ( 0.000 -6.143 -3.159) 6.908 4.463 ( 0.000 -3.851 6.297) 7.382 4.468 ( 0.000 0.309 -3.124) 3.139 4.507 ( 0.000 -3.608 1.377) 3.862 4.526 ( 0.000 2.439 6.638) 7.072 4.581 ( 0.000 -2.414 4.980) 5.534 4.664 ( 0.000 -0.024 -1.258) 1.258 4.678 ( 0.000 -1.804 -3.279) 3.743 4.783 ( 0.000 2.381 7.070) 7.461 4.850 ( 0.000 0.639 6.163) 6.196 4.887 ( 0.000 0.076 3.246) 3.247 4.895 ( 0.000 -5.878 4.709) 7.532 4.971 ( 0.000 0.894 5.053) 5.132 4.976 ( 0.000 3.042 -0.057) 3.042 5.053 ( 0.000 -1.560 3.608) 3.931 5.068 ( 0.000 -5.220 0.818) 5.284 5.268 ( 0.000 2.595 0.051) 2.595 5.323 ( 0.000 -3.118 -1.181) 3.335 5.379 ( 0.000 0.385 -8.049) 8.058 5.379 ( 0.000 0.819 -9.863) 9.897 5.570 ( 0.000 1.794 4.103) 4.478 5.571 ( 0.000 0.693 7.761) 7.792 5.627 ( 0.000 6.589 5.814) 8.788 5.687 ( 0.000 1.956 -5.881) 6.198 5.724 ( 0.000 -2.639 -4.851) 5.522 5.816 ( 0.000 -12.404 10.820) 16.460 5.910 ( 0.000 7.416 -12.849) 14.835 6.020 ( 0.000 -4.478 -1.658) 4.775 6.144 ( 0.000 0.279 7.865) 7.870 6.164 ( 0.000 -0.955 7.394) 7.455 6.227 ( 0.000 1.141 0.983) 1.506 6.296 ( 0.000 -5.175 -8.933) 10.323 6.502 ( 0.000 3.629 -5.074) 6.239 6.532 ( 0.000 4.405 -4.839) 6.543 6.551 ( 0.000 -0.756 -1.256) 1.466 6.592 ( 0.000 -3.104 -5.418) 6.244 6.875 ( 0.000 8.102 6.892) 10.636 6.947 ( 0.000 0.666 6.368) 6.403 6.969 ( 0.000 9.695 4.555) 10.711 7.063 ( 0.000 11.472 -1.825) 11.616 7.102 ( 0.000 -3.554 2.344) 4.257 7.162 ( 0.000 -0.207 -0.078) 0.221 7.201 ( 0.000 9.473 -8.567) 12.773 7.271 ( 0.000 -2.842 -1.581) 3.252 7.296 ( 0.000 -0.925 8.283) 8.334 7.363 ( 0.000 -5.803 7.162) 9.218 7.420 ( 0.000 5.357 -2.314) 5.835 7.552 ( 0.000 -3.049 -6.817) 7.467 7.600 ( 0.000 3.143 7.544) 8.172 7.642 ( 0.000 2.286 5.932) 6.357 7.719 ( 0.000 -0.298 -0.761) 0.817 7.727 ( 0.000 -12.706 6.390) 14.223 7.755 ( 0.000 -0.368 -3.055) 3.078 7.783 ( 0.000 5.018 -4.347) 6.639 7.803 ( 0.000 -1.099 -7.515) 7.594 7.923 ( 0.000 -10.048 -10.692) 14.673 8.279 ( 0.000 2.884 1.600) 3.298 8.291 ( 0.000 2.380 1.957) 3.081 8.310 ( 0.000 2.990 -0.876) 3.116 8.311 ( 0.000 0.448 0.691) 0.824 8.426 ( 0.000 -3.916 7.881) 8.800 8.454 ( 0.000 -5.020 4.959) 7.056 8.618 ( 0.000 0.915 -10.322) 10.363 8.653 ( 0.000 -2.287 -12.842) 13.044 9.210 ( 0.000 1.227 14.781) 14.832 9.220 ( 0.000 -0.077 10.969) 10.969 9.401 ( 0.000 4.603 -6.068) 7.616 9.490 ( 0.000 -4.590 -11.371) 12.263 10.650 ( 0.000 1.849 0.540) 1.927 10.665 ( 0.000 1.714 -0.702) 1.853 10.677 ( 0.000 -1.104 0.680) 1.297 10.689 ( 0.000 -0.934 -0.328) 0.990 11.016 ( 0.000 2.478 4.365) 5.019 11.053 ( 0.000 -1.557 2.338) 2.809 11.144 ( 0.000 1.281 -6.049) 6.183 11.160 ( 0.000 -0.435 -8.904) 8.915 11.681 ( 0.000 0.064 13.179) 13.179 11.697 ( 0.000 -1.604 11.963) 12.070 11.945 ( 0.000 0.234 -11.134) 11.136 11.961 ( 0.000 -1.482 -12.255) 12.345 12.466 ( 0.000 -0.205 7.193) 7.196 12.480 ( 0.000 -1.928 5.596) 5.919 12.583 ( 0.000 -0.436 -3.672) 3.697 12.584 ( 0.000 -0.545 -3.904) 3.942 12.825 ( 0.000 1.310 4.465) 4.654 12.860 ( 0.000 -2.263 2.366) 3.274 12.914 ( 0.000 0.501 -2.025) 2.086 12.923 ( 0.000 -0.601 -4.180) 4.223 13.251 ( 0.000 0.698 3.842) 3.905 13.253 ( 0.000 0.683 4.365) 4.418 13.395 ( 0.000 1.720 -9.185) 9.345 13.412 ( 0.000 0.353 -10.574) 10.580 13.633 ( 0.000 3.061 3.030) 4.307 13.674 ( 0.000 -1.482 2.540) 2.941 13.690 ( 0.000 2.657 -1.885) 3.258 13.723 ( 0.000 -0.999 -1.731) 1.999 14.233 ( 0.000 -0.071 11.312) 11.313 14.245 ( 0.000 -1.861 13.499) 13.626 14.432 ( 0.000 1.215 -6.722) 6.831 14.451 ( 0.000 -0.867 -6.153) 6.214 19.381 ( 0.000 1.081 1.048) 1.506 19.400 ( 0.000 -0.911 0.864) 1.255 19.415 ( 0.000 0.869 -2.214) 2.378 19.427 ( 0.000 -0.442 -1.727) 1.783 19.552 ( 0.000 0.761 4.033) 4.104 19.566 ( 0.000 -0.825 3.876) 3.963 19.630 ( 0.000 1.086 -2.064) 2.332 19.636 ( 0.000 0.253 -3.833) 3.842 19.775 ( 0.000 1.239 3.752) 3.951 19.800 ( 0.000 -1.409 4.607) 4.817 19.886 ( 0.000 1.379 -6.136) 6.289 19.903 ( 0.000 -0.602 -4.748) 4.786 20.011 ( 0.000 0.159 0.544) 0.567 20.012 ( 0.000 0.174 0.565) 0.591 20.020 ( 0.000 0.363 -0.145) 0.391 20.022 ( 0.000 0.275 -0.274) 0.388 21.732 ( 0.000 1.476 3.438) 3.742 21.778 ( 0.000 -3.812 5.539) 6.724 21.811 ( 0.000 2.843 -3.469) 4.486 21.882 ( 0.000 -4.842 -3.755) 6.127 22.161 ( 0.000 1.170 3.115) 3.327 22.186 ( 0.000 -1.519 1.793) 2.350 22.233 ( 0.000 0.642 -2.349) 2.435 22.239 ( 0.000 0.139 -3.957) 3.960 22.366 ( 0.000 0.720 1.215) 1.412 22.381 ( 0.000 0.212 -0.302) 0.369 22.387 ( 0.000 -1.355 0.316) 1.392 22.390 ( 0.000 -0.820 0.022) 0.821 22.740 ( 0.000 1.384 2.109) 2.523 22.762 ( 0.000 -0.952 2.221) 2.416 22.789 ( 0.000 1.339 -2.191) 2.568 22.808 ( 0.000 -0.755 -1.783) 1.936 ======================= Grid point 64 (27/30) ======================= q-point: ( 0.11 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 12.035 19.484 -1.983) 22.987 1.254 ( 5.900 11.891 -10.295) 16.798 1.343 ( 19.560 1.197 9.568) 21.808 1.509 ( 10.990 -4.111 4.248) 12.479 1.584 ( 20.712 -10.967 1.911) 23.514 1.597 ( 7.166 -16.729 -3.547) 18.542 1.755 ( 7.044 1.243 -6.182) 9.454 1.774 ( 13.861 -1.132 -9.983) 17.119 1.829 ( 11.473 8.803 3.354) 14.846 1.991 ( 6.700 -4.370 8.175) 11.438 2.100 ( 5.864 4.751 -3.552) 8.341 2.124 ( 3.390 4.683 9.660) 11.258 2.234 ( 1.345 -3.661 3.649) 5.341 2.250 ( 3.717 -3.755 1.032) 5.383 2.344 ( -1.365 10.036 -3.336) 10.663 2.461 ( -0.321 -1.075 -5.583) 5.694 2.478 ( 6.409 14.623 9.459) 18.558 2.560 ( 4.095 0.273 -1.187) 4.272 2.619 ( 2.946 1.444 1.357) 3.550 2.663 ( -2.011 5.564 -0.351) 5.927 2.667 ( 5.967 -0.205 1.996) 6.296 2.728 ( 1.183 8.848 1.238) 9.012 2.774 ( -3.407 -5.126 3.483) 7.072 2.779 ( 3.753 4.376 -2.974) 6.487 2.871 ( -0.124 0.278 -3.060) 3.075 2.943 ( -1.263 4.400 -3.363) 5.680 2.957 ( -3.977 5.749 6.257) 9.382 3.067 ( -0.114 -0.941 -1.731) 1.974 3.089 ( -1.043 2.735 -0.375) 2.951 3.173 ( 0.141 1.217 -5.318) 5.457 3.191 ( 0.577 3.718 3.850) 5.384 3.266 ( -1.716 5.041 1.749) 5.605 3.291 ( 1.325 3.708 -0.801) 4.018 3.310 ( -3.942 -4.566 6.138) 8.606 3.369 ( 2.432 -5.696 4.551) 7.686 3.409 ( 2.080 8.576 -6.596) 11.017 3.445 ( -0.343 -11.284 6.355) 12.955 3.469 ( -3.219 3.387 -1.079) 4.796 3.518 ( -0.775 0.208 -1.173) 1.421 3.607 ( -0.990 -4.292 -8.328) 9.421 3.617 ( -2.384 -0.668 0.656) 2.561 3.631 ( -6.944 -2.052 -6.922) 10.017 3.658 ( 1.611 1.719 -1.916) 3.037 3.700 ( -1.397 -0.348 -0.036) 1.441 3.765 ( -0.804 -6.365 2.707) 6.963 3.784 ( -3.267 -0.669 -5.194) 6.173 3.868 ( -1.042 -3.851 -7.750) 8.716 3.879 ( 0.144 -2.631 -3.527) 4.403 3.972 ( 2.474 -2.477 1.236) 3.713 4.001 ( -0.118 -2.157 -2.643) 3.414 4.021 ( -1.086 -3.312 0.422) 3.511 4.028 ( -1.344 -0.111 1.833) 2.275 4.137 ( 2.823 -2.358 -5.139) 6.319 4.156 ( -3.058 -1.528 0.312) 3.432 4.208 ( 1.905 -4.669 -4.313) 6.635 4.229 ( -0.994 -5.477 1.312) 5.719 4.252 ( 2.552 5.637 0.467) 6.206 4.289 ( -0.349 0.999 -1.052) 1.492 4.341 ( -0.982 -4.695 1.509) 5.028 4.384 ( 2.253 2.891 -1.303) 3.890 4.432 ( -2.813 0.213 -1.151) 3.046 4.440 ( 1.818 -3.104 -0.207) 3.603 4.444 ( -2.731 0.021 4.254) 5.055 4.506 ( -0.879 -4.800 1.544) 5.118 4.560 ( 1.731 0.713 2.175) 2.869 4.595 ( -0.492 -0.041 0.207) 0.536 4.630 ( -2.150 -3.006 0.271) 3.706 4.657 ( -1.770 -3.335 -2.899) 4.760 4.772 ( -1.851 2.294 6.040) 6.720 4.829 ( -4.648 -3.410 7.632) 9.564 4.854 ( -3.306 3.363 6.367) 7.923 4.892 ( 1.734 4.033 1.705) 4.709 4.908 ( -5.272 -1.419 -2.353) 5.945 4.987 ( 3.866 -5.385 1.503) 6.798 5.003 ( -1.446 0.557 0.562) 1.648 5.058 ( -0.932 -3.732 -5.608) 6.800 5.272 ( 0.621 0.976 2.121) 2.416 5.304 ( -0.715 -2.739 1.500) 3.204 5.364 ( -2.334 2.358 -4.929) 5.941 5.392 ( -0.808 -0.397 -4.427) 4.517 5.556 ( -1.540 0.801 3.954) 4.318 5.560 ( -0.194 -0.206 4.889) 4.897 5.649 ( 0.818 2.370 6.392) 6.866 5.659 ( -0.499 1.091 -1.402) 1.845 5.746 ( 1.765 0.307 -4.735) 5.063 5.824 ( -0.589 -5.574 3.402) 6.557 5.901 ( -1.451 1.964 -5.647) 6.153 5.957 ( -5.797 -3.065 -1.186) 6.663 6.176 ( 2.799 -0.322 7.564) 8.072 6.190 ( 2.263 -1.418 8.172) 8.597 6.259 ( 3.486 1.608 -0.104) 3.840 6.326 ( 1.877 -3.836 -7.179) 8.353 6.487 ( -1.356 1.403 -1.624) 2.539 6.505 ( -2.049 0.660 -2.063) 2.981 6.555 ( -0.119 4.194 -4.311) 6.016 6.610 ( 0.721 -1.815 -7.611) 7.858 6.840 ( -3.863 8.646 4.967) 10.694 6.908 ( -3.181 5.930 4.988) 8.377 6.996 ( -0.588 5.236 0.691) 5.314 7.000 ( -3.419 1.756 -0.932) 3.955 7.056 ( -1.812 4.095 0.970) 4.582 7.129 ( -4.579 -2.219 -6.711) 8.422 7.151 ( -3.402 -1.504 -0.629) 3.772 7.229 ( -2.409 -4.475 -2.291) 5.575 7.333 ( 3.270 9.780 3.666) 10.945 7.389 ( -1.634 7.072 1.417) 7.396 7.471 ( 4.755 -3.704 4.499) 7.522 7.535 ( -1.050 -5.112 -0.217) 5.223 7.607 ( 0.835 2.362 4.632) 5.266 7.663 ( 1.767 3.369 5.247) 6.481 7.699 ( -1.643 -2.618 2.210) 3.800 7.728 ( 0.088 -0.511 -2.284) 2.343 7.766 ( 0.242 -2.474 1.421) 2.864 7.790 ( 0.089 1.099 -3.746) 3.905 7.860 ( 4.402 -5.634 -4.223) 8.304 7.923 ( 0.494 -7.555 -7.728) 10.818 8.195 ( -5.073 2.989 1.687) 6.125 8.226 ( -4.526 2.036 0.271) 4.970 8.242 ( -3.150 0.471 0.061) 3.186 8.285 ( -3.735 -1.484 -1.747) 4.383 8.462 ( 3.869 1.007 8.351) 9.259 8.519 ( 5.047 -3.378 5.984) 8.526 8.679 ( 4.858 1.947 -10.121) 11.394 8.741 ( 6.436 -3.800 -12.234) 14.336 9.195 ( -0.282 4.206 11.198) 11.966 9.250 ( 1.073 -1.424 9.277) 9.447 9.386 ( -1.619 2.928 -4.815) 5.864 9.461 ( -2.719 -4.532 -8.637) 10.125 10.703 ( 4.328 2.301 0.265) 4.909 10.710 ( 4.865 2.128 -0.119) 5.312 10.741 ( 4.786 -1.553 0.301) 5.041 10.744 ( 5.893 -1.729 0.009) 6.141 11.033 ( 1.287 3.585 3.896) 5.449 11.088 ( 3.060 -2.382 2.022) 4.373 11.171 ( 1.603 1.156 -8.126) 8.363 11.185 ( 2.568 -0.218 -7.496) 7.927 11.669 ( -1.011 -0.021 12.654) 12.695 11.686 ( -0.433 -1.844 12.757) 12.897 11.930 ( -1.412 0.466 -11.578) 11.673 11.949 ( -0.669 -1.569 -11.622) 11.747 12.412 ( -4.630 1.235 7.137) 8.596 12.456 ( -2.064 -3.703 5.472) 6.922 12.537 ( -3.783 0.557 -4.234) 5.705 12.564 ( -2.117 -2.518 -4.063) 5.228 12.809 ( -1.237 2.514 3.768) 4.696 12.851 ( -2.035 -0.969 0.772) 2.382 12.882 ( -1.422 -0.448 -0.714) 1.653 12.904 ( -1.798 -1.980 -2.041) 3.364 13.207 ( -3.934 0.968 5.875) 7.136 13.210 ( -3.799 0.808 5.649) 6.855 13.378 ( -3.594 2.836 -9.306) 10.371 13.393 ( -2.052 0.870 -10.875) 11.101 13.634 ( 1.970 6.728 2.311) 7.381 13.680 ( 1.486 5.973 -1.088) 6.251 13.746 ( 5.930 -5.436 1.750) 8.232 13.777 ( 4.940 -4.514 -0.560) 6.715 14.263 ( 2.331 1.177 10.410) 10.732 14.304 ( 4.105 -3.690 10.570) 11.925 14.452 ( 1.510 1.755 -6.560) 6.957 14.484 ( 2.440 -1.638 -5.830) 6.529 19.380 ( -0.068 1.605 0.934) 1.858 19.404 ( 0.288 -0.373 0.233) 0.525 19.414 ( -0.168 0.635 -1.578) 1.710 19.432 ( 0.078 -0.742 -1.648) 1.808 19.550 ( -0.647 0.397 3.793) 3.868 19.558 ( -0.827 -0.534 3.076) 3.230 19.607 ( -2.263 1.575 -1.481) 3.130 19.626 ( -1.390 -0.566 -3.314) 3.638 19.779 ( 0.757 0.478 2.804) 2.943 19.789 ( -0.467 -0.532 3.637) 3.705 19.864 ( -1.430 0.981 -4.787) 5.091 19.877 ( -2.085 -0.481 -4.304) 4.806 19.992 ( -1.109 1.364 0.869) 1.961 19.998 ( -0.972 1.203 0.254) 1.567 20.017 ( -0.568 -0.939 0.565) 1.234 20.022 ( -0.483 -0.910 0.125) 1.038 21.766 ( 3.239 1.987 3.302) 5.034 21.821 ( 3.383 -3.828 3.039) 5.944 21.843 ( 2.902 1.688 -3.107) 4.574 21.896 ( 1.256 -3.698 -3.185) 5.039 22.145 ( -1.409 0.374 3.743) 4.017 22.154 ( -2.708 -0.597 2.808) 3.946 22.217 ( -1.465 1.058 -2.879) 3.399 22.234 ( -0.607 -0.666 -4.141) 4.238 22.374 ( 0.807 1.142 1.120) 1.791 22.388 ( 0.791 0.565 -0.316) 1.022 22.399 ( 1.240 -1.428 0.393) 1.931 22.404 ( 1.452 -1.176 -0.073) 1.870 22.730 ( -0.917 1.471 1.662) 2.402 22.753 ( -0.898 -0.848 1.759) 2.149 22.770 ( -1.612 1.399 -1.576) 2.653 22.794 ( -1.314 -1.126 -1.579) 2.343 ======================= Grid point 65 (28/30) ======================= q-point: ( 0.22 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 10.472 10.160 3.305) 14.960 1.490 ( 13.185 11.502 1.067) 17.529 1.621 ( 8.166 -4.985 3.566) 10.210 1.662 ( 1.118 7.097 -0.788) 7.228 1.731 ( 0.247 1.041 8.463) 8.530 1.750 ( 6.730 -4.843 2.288) 8.601 1.875 ( 1.911 -1.981 -0.302) 2.769 1.914 ( 6.260 -10.240 -1.508) 12.096 2.056 ( -1.294 11.131 -4.481) 12.069 2.131 ( 3.037 3.493 0.104) 4.630 2.246 ( 4.299 7.380 -7.449) 11.332 2.293 ( 7.137 1.832 -6.826) 10.044 2.338 ( 10.612 1.832 -0.268) 10.772 2.398 ( 1.895 -0.255 -1.174) 2.243 2.420 ( 10.285 -6.757 -4.409) 13.072 2.472 ( 11.788 -3.920 -5.672) 13.657 2.533 ( 0.640 8.817 4.580) 9.956 2.644 ( 4.097 2.060 -3.406) 5.712 2.685 ( 0.315 -2.419 1.846) 3.059 2.701 ( -2.740 3.485 3.852) 5.873 2.739 ( 2.167 -4.934 2.201) 5.821 2.771 ( 3.753 -0.638 -2.840) 4.750 2.806 ( 4.168 1.082 -1.666) 4.617 2.845 ( 4.134 4.956 2.507) 6.923 2.887 ( 2.018 -1.488 -0.357) 2.533 2.939 ( 1.982 3.348 2.421) 4.582 2.991 ( 4.648 2.152 1.164) 5.253 3.043 ( 0.512 -2.620 -4.613) 5.330 3.134 ( 5.445 4.441 3.024) 7.650 3.170 ( 3.982 5.789 1.110) 7.113 3.188 ( -5.408 2.722 4.795) 7.723 3.214 ( 0.943 -0.999 -1.000) 1.699 3.267 ( 4.702 1.911 4.781) 6.973 3.301 ( 2.474 2.494 5.929) 6.892 3.373 ( -0.021 -4.195 6.861) 8.042 3.397 ( -2.970 -0.908 5.940) 6.702 3.438 ( -0.766 3.220 0.728) 3.389 3.470 ( -0.809 4.512 -4.757) 6.606 3.491 ( -0.243 2.519 -3.937) 4.680 3.562 ( 2.938 0.785 -2.670) 4.046 3.596 ( -2.002 0.163 3.360) 3.914 3.637 ( 2.197 -1.797 4.068) 4.960 3.666 ( 3.568 -4.867 3.409) 6.931 3.689 ( -0.723 -5.735 1.861) 6.072 3.763 ( 3.066 -0.309 -5.157) 6.007 3.779 ( 2.476 0.955 -6.551) 7.068 3.830 ( -1.227 -2.512 -6.051) 6.666 3.880 ( 0.512 -3.008 -2.343) 3.847 3.994 ( 0.236 -0.217 3.234) 3.249 4.010 ( -0.705 -1.969 3.474) 4.055 4.044 ( 4.370 -1.358 -0.758) 4.639 4.067 ( 4.105 -1.028 -1.275) 4.419 4.110 ( -3.366 -0.937 1.083) 3.658 4.172 ( -4.171 -3.063 -4.283) 6.717 4.177 ( 2.372 1.475 -4.127) 4.983 4.211 ( -2.956 2.466 1.669) 4.196 4.262 ( -2.332 3.335 -3.330) 5.259 4.298 ( -1.804 -1.341 -0.933) 2.434 4.348 ( -0.600 -3.146 -1.503) 3.538 4.358 ( -3.149 0.613 5.553) 6.413 4.370 ( -3.002 -2.013 -1.308) 3.844 4.416 ( 1.222 0.058 -2.761) 3.020 4.436 ( -1.322 -6.436 -1.523) 6.745 4.461 ( 0.904 -1.864 -5.430) 5.812 4.526 ( -2.196 1.144 1.520) 2.905 4.590 ( 0.000 -3.684 1.042) 3.829 4.609 ( -0.994 -3.830 -5.157) 6.501 4.629 ( -0.304 -7.318 0.312) 7.331 4.719 ( -1.865 1.537 3.275) 4.070 4.742 ( -3.358 1.784 0.434) 3.827 4.783 ( -2.026 -5.353 0.842) 5.786 4.793 ( -5.571 -3.575 -1.733) 6.842 4.985 ( 4.514 3.536 2.104) 6.108 5.004 ( 3.090 2.268 2.617) 4.641 5.082 ( 3.788 -2.045 -4.577) 6.283 5.097 ( 3.538 -2.731 -4.455) 6.310 5.254 ( -3.056 1.682 1.822) 3.935 5.292 ( -2.540 -0.770 -1.176) 2.903 5.319 ( -0.074 -0.848 1.313) 1.565 5.345 ( -2.612 -0.881 -1.452) 3.116 5.506 ( -2.178 2.172 7.188) 7.818 5.569 ( 0.498 -3.212 5.299) 6.217 5.640 ( -2.491 3.326 5.183) 6.643 5.660 ( 0.062 1.372 2.769) 3.091 5.769 ( -0.509 -1.891 -5.385) 5.730 5.791 ( -5.399 -2.096 -0.914) 5.863 5.830 ( -1.823 -0.899 -2.252) 3.034 5.864 ( -1.795 -2.347 -1.754) 3.436 6.176 ( -5.000 2.438 12.833) 13.987 6.225 ( -0.422 -3.275 9.670) 10.218 6.337 ( 2.155 0.018 1.780) 2.795 6.352 ( 1.572 -0.918 -3.000) 3.509 6.435 ( -2.405 3.296 -0.951) 4.189 6.474 ( -2.748 0.130 -5.707) 6.336 6.540 ( -1.027 2.366 -6.678) 7.159 6.591 ( -2.788 -2.552 -8.565) 9.362 6.749 ( -4.190 9.605 1.207) 10.549 6.817 ( -5.529 9.156 -2.926) 11.089 6.872 ( -4.611 -2.900 4.434) 7.024 6.967 ( -8.058 -6.833 -3.429) 11.107 7.004 ( -3.915 4.165 -0.873) 5.782 7.072 ( 1.417 7.594 -2.349) 8.074 7.102 ( -0.537 -1.433 4.110) 4.386 7.241 ( 3.796 -5.820 -5.293) 8.735 7.330 ( -1.403 7.757 3.635) 8.680 7.402 ( -0.459 6.952 -1.454) 7.117 7.449 ( -4.593 -4.662 3.379) 7.365 7.513 ( -4.962 -4.407 -2.447) 7.073 7.603 ( 0.251 4.468 4.662) 6.462 7.634 ( -2.486 2.504 2.731) 4.462 7.702 ( -0.075 1.101 1.791) 2.104 7.746 ( 1.309 -2.263 -2.793) 3.826 7.789 ( 2.714 1.332 2.580) 3.974 7.817 ( 3.518 -0.651 1.225) 3.781 7.928 ( 1.927 -4.360 -2.036) 5.183 7.946 ( 1.746 -4.702 -4.453) 6.707 8.124 ( -1.916 2.291 4.480) 5.384 8.156 ( -0.687 -0.420 2.417) 2.548 8.227 ( -0.898 -1.462 -3.302) 3.721 8.246 ( 0.438 -2.518 -3.664) 4.467 8.552 ( 5.411 4.182 9.208) 11.470 8.638 ( 6.843 -3.716 7.008) 10.476 8.782 ( 5.175 3.823 -9.989) 11.882 8.865 ( 5.691 -4.084 -11.145) 13.163 9.185 ( -1.158 4.986 6.924) 8.611 9.241 ( -2.141 1.324 4.508) 5.163 9.332 ( -3.660 -0.240 -1.752) 4.065 9.389 ( -4.338 -4.241 -4.527) 7.569 10.798 ( 4.799 3.446 2.032) 6.248 10.840 ( 6.901 2.136 -1.049) 7.299 10.855 ( 6.104 -2.126 1.286) 6.591 10.881 ( 7.064 -1.778 -0.524) 7.304 11.051 ( 0.296 5.896 2.501) 6.412 11.149 ( 1.960 -2.445 -0.818) 3.238 11.177 ( -0.492 1.012 -5.865) 5.972 11.242 ( 2.167 -3.620 -6.774) 7.981 11.661 ( 1.106 1.919 11.559) 11.769 11.712 ( 3.245 -3.683 11.582) 12.579 11.902 ( -0.684 2.379 -10.670) 10.953 11.954 ( 1.328 -3.356 -10.205) 10.825 12.307 ( -5.275 4.206 7.023) 9.738 12.411 ( -2.872 -4.951 2.680) 6.320 12.442 ( -4.870 -0.247 -2.555) 5.505 12.509 ( -3.474 -5.681 -3.202) 7.389 12.794 ( -0.026 3.219 1.398) 3.510 12.811 ( -0.651 1.927 -0.426) 2.078 12.862 ( -0.228 -2.309 0.749) 2.438 12.877 ( -0.715 -3.772 -0.609) 3.888 13.111 ( -5.043 1.729 7.143) 8.914 13.123 ( -4.607 0.478 6.481) 7.966 13.282 ( -5.563 3.301 -7.298) 9.752 13.299 ( -6.349 1.441 -9.253) 11.314 13.711 ( 5.429 9.456 2.492) 11.185 13.768 ( 6.181 7.801 -2.509) 10.264 13.878 ( 6.649 -7.782 1.407) 10.332 13.911 ( 7.444 -6.924 -1.600) 10.292 14.298 ( 0.800 2.617 8.855) 9.268 14.362 ( 1.406 -4.450 8.126) 9.371 14.467 ( -0.517 2.580 -6.070) 6.615 14.515 ( 0.172 -2.599 -5.417) 6.011 19.378 ( -0.100 1.704 0.745) 1.863 19.405 ( -0.275 -0.003 -0.412) 0.496 19.405 ( -0.706 0.476 -0.831) 1.190 19.422 ( -0.995 -0.259 -0.959) 1.406 19.513 ( -2.729 0.730 2.367) 3.686 19.527 ( -2.487 -0.753 1.754) 3.135 19.545 ( -3.533 1.377 -0.632) 3.844 19.572 ( -3.753 -1.372 -1.664) 4.328 19.799 ( 1.567 0.994 1.400) 2.325 19.813 ( 2.086 -0.201 0.921) 2.289 19.848 ( -0.140 -0.107 -2.278) 2.285 19.855 ( 0.628 -0.655 -2.310) 2.482 19.968 ( -1.341 1.476 0.916) 2.195 19.977 ( -1.142 1.371 0.104) 1.787 19.996 ( -1.391 -1.166 0.908) 2.030 20.005 ( -1.162 -1.369 -0.030) 1.796 21.845 ( 4.103 1.624 2.062) 4.871 21.887 ( 2.860 -2.069 0.358) 3.548 21.907 ( 2.783 -0.536 -2.398) 3.713 21.926 ( 1.900 -1.705 -2.026) 3.259 22.098 ( -2.486 0.921 3.988) 4.789 22.117 ( -1.096 -1.194 4.624) 4.900 22.181 ( -1.957 1.747 -3.482) 4.360 22.216 ( -1.178 -1.920 -4.216) 4.780 22.402 ( 2.095 2.052 0.972) 3.090 22.415 ( 2.025 1.608 -0.361) 2.611 22.437 ( 2.551 -1.768 0.729) 3.188 22.449 ( 2.955 -1.996 -0.317) 3.580 22.708 ( -1.224 1.205 1.088) 2.033 22.727 ( -1.583 -0.344 0.867) 1.837 22.735 ( -1.785 0.801 -0.605) 2.048 22.759 ( -2.124 -1.245 -1.189) 2.734 ======================= Grid point 66 (29/30) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -1.041 5.525 8.570) 10.249 1.568 ( 0.112 -0.509 9.242) 9.257 1.634 ( -3.721 6.235 -4.757) 8.681 1.725 ( 0.595 -3.681 -0.420) 3.752 1.827 ( -0.165 2.007 1.346) 2.423 1.875 ( 7.261 -0.298 -1.573) 7.435 1.934 ( 7.255 1.807 -2.741) 7.964 1.992 ( 3.087 5.170 -5.730) 8.312 2.073 ( 4.211 11.148 4.350) 12.686 2.160 ( -0.589 3.561 -2.798) 4.567 2.239 ( -0.521 1.653 -0.097) 1.735 2.329 ( 0.061 0.944 -6.165) 6.237 2.401 ( -3.224 1.301 0.630) 3.533 2.420 ( -0.294 5.717 2.253) 6.152 2.460 ( -0.396 -0.085 2.041) 2.081 2.517 ( -5.865 -1.444 1.345) 6.188 2.530 ( -1.758 0.020 2.417) 2.989 2.616 ( -2.152 -6.454 1.503) 6.968 2.654 ( -5.162 2.232 -3.323) 6.533 2.710 ( -2.414 6.678 -0.269) 7.106 2.770 ( -3.987 -4.837 -6.737) 9.202 2.790 ( -2.627 6.242 -1.786) 7.003 2.880 ( 4.701 -1.400 1.267) 5.066 2.909 ( 6.302 -7.558 -3.523) 10.453 2.971 ( 2.963 2.356 0.263) 3.795 3.003 ( 2.401 2.383 -2.883) 4.444 3.068 ( 2.989 -8.377 0.922) 8.942 3.105 ( 4.007 0.067 0.196) 4.012 3.129 ( 2.583 1.057 0.577) 2.850 3.214 ( 1.558 1.143 -2.114) 2.864 3.282 ( -1.194 -2.121 0.206) 2.443 3.313 ( 3.166 -1.974 -2.404) 4.439 3.338 ( 1.372 4.603 1.782) 5.123 3.347 ( 1.732 2.278 2.078) 3.537 3.396 ( 5.077 1.664 3.034) 6.144 3.411 ( -0.536 0.467 2.554) 2.651 3.456 ( 5.613 -3.717 3.454) 7.566 3.528 ( 3.361 -3.010 0.726) 4.570 3.549 ( 3.405 1.874 -3.137) 4.995 3.597 ( 3.108 2.714 -3.354) 5.318 3.657 ( 10.200 5.277 7.312) 13.614 3.703 ( 2.057 0.838 4.032) 4.603 3.726 ( 3.666 2.488 4.086) 6.027 3.794 ( 2.782 0.207 1.264) 3.063 3.818 ( 5.852 0.471 4.283) 7.267 3.867 ( 4.181 -5.441 -4.698) 8.316 3.884 ( 5.440 -1.115 -2.293) 6.008 3.924 ( 2.756 -1.189 0.788) 3.103 3.944 ( -4.469 1.384 -1.321) 4.862 3.976 ( 0.266 -2.772 2.282) 3.600 4.052 ( -2.656 0.673 -3.423) 4.385 4.063 ( 0.223 -0.960 -2.133) 2.350 4.088 ( 2.373 3.774 2.612) 5.166 4.169 ( -2.520 -0.410 3.814) 4.589 4.190 ( -1.773 -2.087 1.246) 3.009 4.207 ( -0.711 4.269 -0.371) 4.344 4.229 ( 3.087 1.993 -3.513) 5.083 4.261 ( -0.536 -1.110 -1.296) 1.789 4.305 ( -1.130 -4.350 0.473) 4.519 4.329 ( 5.414 -1.599 1.196) 5.771 4.369 ( 6.981 -2.856 8.031) 11.018 4.420 ( 2.960 -7.306 1.291) 7.988 4.489 ( 1.163 2.407 0.241) 2.684 4.499 ( -0.207 4.382 2.451) 5.025 4.529 ( 4.443 -0.225 -6.799) 8.125 4.609 ( 2.052 -3.781 1.070) 4.433 4.644 ( 1.095 -1.606 -3.352) 3.875 4.657 ( -0.701 -0.516 -0.694) 1.113 4.682 ( 0.123 -6.042 -2.384) 6.497 4.712 ( -1.370 -0.792 -4.984) 5.229 4.720 ( 3.883 -4.829 -9.419) 11.275 4.777 ( 1.503 -7.698 -6.409) 10.128 5.032 ( 0.728 1.522 0.661) 1.812 5.065 ( 0.511 -1.672 3.456) 3.873 5.101 ( -1.526 1.088 -4.233) 4.630 5.134 ( -2.567 -2.310 -3.145) 4.671 5.199 ( -1.166 2.814 2.381) 3.866 5.238 ( -2.230 -0.039 2.880) 3.642 5.295 ( -1.386 0.312 -5.097) 5.291 5.312 ( -1.575 -1.793 -2.175) 3.229 5.490 ( -0.180 5.296 8.064) 9.649 5.589 ( 1.455 -3.762 6.009) 7.237 5.594 ( -0.481 3.619 10.084) 10.725 5.647 ( -2.120 3.070 -2.452) 4.465 5.662 ( -3.151 0.635 3.516) 4.763 5.740 ( -2.726 -5.927 -4.608) 7.987 5.801 ( -2.466 -1.340 -3.244) 4.290 5.859 ( -0.514 -6.199 -5.297) 8.170 6.051 ( -4.431 3.459 13.270) 14.411 6.124 ( -7.122 -4.190 12.682) 15.136 6.301 ( -6.102 2.864 -0.887) 6.799 6.342 ( -2.281 -0.567 -0.533) 2.411 6.354 ( -7.541 3.994 -9.463) 12.742 6.416 ( -2.863 0.059 -4.415) 5.262 6.487 ( -7.580 -3.580 -7.529) 11.268 6.495 ( -5.632 -2.628 -4.824) 7.868 6.678 ( -1.647 8.056 3.752) 9.038 6.760 ( 0.117 5.612 -2.357) 6.088 6.818 ( -0.773 -2.380 1.029) 2.706 6.876 ( 1.130 -2.756 -3.793) 4.823 6.916 ( -4.003 8.842 8.099) 12.641 7.044 ( -4.452 0.232 6.637) 7.995 7.111 ( -1.468 3.288 -1.679) 3.972 7.245 ( -6.269 -5.877 -5.033) 9.958 7.330 ( 1.774 4.274 0.163) 4.630 7.353 ( -1.597 2.410 -1.168) 3.117 7.419 ( 1.530 -3.017 -1.889) 3.874 7.443 ( 3.794 -3.221 -3.216) 5.925 7.588 ( -1.630 6.113 4.609) 7.828 7.643 ( 1.341 4.209 1.704) 4.735 7.668 ( -2.991 2.101 1.507) 3.954 7.753 ( -0.675 -1.204 -4.115) 4.340 7.855 ( 3.346 1.398 3.486) 5.030 7.896 ( 3.242 -1.863 1.898) 4.194 7.959 ( 1.313 -0.989 -0.491) 1.715 7.976 ( 0.826 -2.614 -3.188) 4.204 8.112 ( 0.501 1.451 4.354) 4.617 8.166 ( 0.969 -1.712 0.955) 2.187 8.203 ( -1.411 -3.337 -1.490) 3.917 8.252 ( -0.501 -5.633 -3.587) 6.697 8.686 ( 7.712 6.869 8.386) 13.304 8.790 ( 8.045 -3.313 5.264) 10.169 8.886 ( 5.219 3.749 -7.043) 9.534 8.971 ( 4.987 -3.997 -8.160) 10.365 9.142 ( -3.066 4.551 2.931) 6.221 9.163 ( -5.474 5.684 1.265) 7.992 9.251 ( -4.281 -3.006 0.987) 5.323 9.290 ( -5.408 -4.431 -2.401) 7.393 10.880 ( 3.178 5.103 3.563) 6.989 10.951 ( 3.345 4.041 -0.534) 5.273 10.969 ( 5.050 -4.183 2.509) 7.021 10.998 ( 3.039 1.809 -0.925) 3.656 11.063 ( 2.551 2.714 -0.526) 3.761 11.128 ( -1.992 5.665 -5.647) 8.243 11.190 ( 0.186 -8.604 0.321) 8.612 11.255 ( -0.767 -7.692 -4.941) 9.175 11.730 ( 5.565 4.390 8.155) 10.805 11.801 ( 5.140 -2.277 7.168) 9.110 11.921 ( 2.391 1.968 -6.501) 7.201 11.995 ( 2.037 -4.980 -7.265) 9.040 12.218 ( -3.190 6.815 5.026) 9.049 12.311 ( -5.147 3.823 -3.466) 7.288 12.383 ( -2.700 -9.834 2.018) 10.396 12.419 ( -5.227 -7.431 -0.863) 9.126 12.816 ( 2.286 2.326 0.515) 3.302 12.826 ( 1.645 1.840 0.225) 2.478 12.878 ( 1.542 -2.082 0.995) 2.776 12.887 ( 1.904 -2.579 -0.017) 3.206 13.020 ( -3.996 1.635 5.463) 6.963 13.034 ( -4.004 0.014 4.641) 6.129 13.162 ( -6.201 2.365 -5.947) 8.912 13.169 ( -6.224 1.836 -7.161) 9.664 13.844 ( 7.507 9.195 2.412) 12.113 13.894 ( 6.005 7.844 -2.084) 10.096 14.002 ( 5.270 -6.232 1.873) 8.374 14.041 ( 5.027 -6.684 -1.878) 8.572 14.296 ( -0.563 2.663 6.100) 6.680 14.362 ( -1.196 -3.938 5.640) 6.982 14.426 ( -3.352 2.541 -4.619) 6.247 14.484 ( -3.230 -3.286 -4.466) 6.417 19.377 ( 0.011 1.274 0.430) 1.344 19.391 ( -0.611 0.750 -0.559) 1.118 19.396 ( -0.445 -0.211 -0.194) 0.529 19.401 ( -0.873 0.181 -0.315) 0.946 19.455 ( -2.733 0.534 1.200) 3.032 19.467 ( -3.053 -0.116 0.342) 3.074 19.475 ( -3.300 0.143 0.091) 3.304 19.494 ( -3.683 -1.150 -0.878) 3.957 19.836 ( 1.907 1.542 0.511) 2.505 19.850 ( 1.799 1.256 -0.439) 2.238 19.871 ( 1.781 -1.322 -0.294) 2.237 19.883 ( 1.813 -1.434 -1.066) 2.546 19.939 ( -1.491 1.475 0.848) 2.263 19.951 ( -1.455 1.394 -0.218) 2.027 19.966 ( -1.461 -1.300 0.837) 2.127 19.978 ( -1.436 -1.447 -0.233) 2.052 21.917 ( 2.792 1.565 0.366) 3.222 21.927 ( 1.821 1.390 -0.623) 2.374 21.960 ( 2.807 -2.005 -0.044) 3.450 21.975 ( 2.433 -2.792 -1.560) 4.018 22.059 ( -1.288 1.875 3.582) 4.243 22.101 ( -0.808 -2.457 3.759) 4.563 22.139 ( -2.303 1.862 -3.108) 4.293 22.184 ( -2.035 -2.912 -3.411) 4.925 22.460 ( 3.615 2.488 0.733) 4.449 22.471 ( 3.510 2.674 -0.345) 4.426 22.499 ( 3.439 -1.822 1.056) 4.032 22.517 ( 3.725 -2.372 -0.602) 4.457 22.678 ( -1.905 0.668 0.799) 2.171 22.688 ( -2.369 -0.310 0.884) 2.548 22.695 ( -2.333 0.801 -0.572) 2.532 22.712 ( -2.474 -0.836 -0.936) 2.774 ======================= Grid point 67 (30/30) ======================= q-point: ( 0.44 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 4.459 3.788 1.818) 6.127 1.568 ( 0.226 -0.100 0.467) 0.529 1.580 ( -1.095 2.454 -4.048) 4.859 1.648 ( -5.755 -2.799 -5.530) 8.458 1.880 ( 3.070 3.392 8.063) 9.271 1.910 ( 1.089 2.258 5.015) 5.607 1.967 ( -3.188 2.258 1.409) 4.153 1.968 ( -2.864 1.283 0.119) 3.141 2.122 ( -1.479 8.668 0.769) 8.826 2.161 ( -4.966 12.007 9.532) 16.115 2.280 ( 2.391 -4.387 4.778) 6.913 2.323 ( 6.666 7.212 -12.702) 16.056 2.343 ( -3.273 -5.765 9.521) 11.602 2.425 ( 2.828 0.549 -1.852) 3.424 2.437 ( 0.394 8.105 -9.344) 12.376 2.496 ( -2.223 2.199 0.190) 3.132 2.516 ( 1.162 2.640 2.821) 4.035 2.577 ( -1.601 -0.126 -5.566) 5.793 2.611 ( -3.059 6.676 -1.019) 7.414 2.638 ( 2.287 -1.347 -1.399) 3.000 2.714 ( -1.591 1.985 -2.013) 3.244 2.769 ( 1.053 -4.354 -3.616) 5.757 2.835 ( -5.519 -5.710 1.852) 8.154 2.886 ( -5.466 -7.759 -3.322) 10.056 3.047 ( 4.491 1.807 1.500) 5.068 3.085 ( 4.022 4.127 1.263) 5.900 3.107 ( 2.462 -2.426 5.943) 6.875 3.138 ( -1.905 0.689 0.200) 2.035 3.185 ( 2.192 -3.297 3.169) 5.071 3.242 ( -2.647 -2.500 -0.621) 3.694 3.263 ( 3.207 -6.199 -4.238) 8.165 3.332 ( -1.926 -5.509 -4.457) 7.343 3.360 ( 2.264 3.428 1.313) 4.313 3.399 ( 2.482 1.918 -1.800) 3.616 3.414 ( 1.707 5.419 4.280) 7.113 3.483 ( 3.141 -1.095 1.469) 3.636 3.528 ( -4.468 4.404 -3.526) 7.197 3.538 ( 3.572 -6.827 -1.924) 7.942 3.565 ( 0.428 -2.735 0.157) 2.773 3.612 ( -5.576 -0.854 -2.353) 6.112 3.680 ( -0.564 5.088 4.094) 6.555 3.723 ( -2.919 4.493 3.139) 6.210 3.753 ( 1.570 8.227 -2.715) 8.805 3.800 ( 1.790 -3.262 2.352) 4.402 3.817 ( -4.309 1.673 0.943) 4.718 3.887 ( -1.452 1.947 -1.944) 3.111 3.907 ( 1.402 -6.881 -3.607) 7.894 3.967 ( -1.419 -2.420 -2.111) 3.511 4.040 ( 8.883 2.798 3.402) 9.915 4.057 ( 2.454 0.697 1.280) 2.854 4.074 ( 1.971 1.654 1.366) 2.914 4.105 ( 0.558 0.124 0.359) 0.675 4.142 ( 0.779 1.483 4.819) 5.102 4.156 ( 1.259 1.007 1.814) 2.427 4.177 ( 3.718 -0.423 -0.096) 3.744 4.224 ( -1.221 -1.971 -0.156) 2.323 4.290 ( 5.582 -0.391 0.862) 5.661 4.322 ( 1.438 -1.655 1.642) 2.739 4.331 ( 1.817 2.368 -1.291) 3.252 4.388 ( -0.646 0.587 -0.599) 1.059 4.492 ( 2.287 -2.408 -1.117) 3.504 4.509 ( 5.680 -5.211 0.855) 7.756 4.541 ( -0.976 -2.983 -0.531) 3.183 4.561 ( 1.631 -3.868 -3.467) 5.445 4.591 ( 4.822 -1.543 0.577) 5.096 4.605 ( 3.679 -3.744 3.715) 6.431 4.645 ( 0.486 -0.308 -2.758) 2.817 4.710 ( 2.634 -4.024 -4.413) 6.527 4.749 ( 5.794 -0.252 -3.283) 6.664 4.754 ( 4.713 -1.547 -1.922) 5.319 4.794 ( 1.129 -2.974 -6.251) 7.014 4.817 ( 0.233 -4.478 -4.491) 6.346 4.992 ( -2.423 1.435 4.771) 5.540 5.014 ( -0.986 -0.201 4.175) 4.294 5.099 ( -4.054 1.714 0.469) 4.426 5.112 ( -2.044 0.168 2.502) 3.235 5.146 ( 4.412 1.383 -1.504) 4.862 5.179 ( -2.799 -1.895 1.049) 3.539 5.250 ( -2.972 1.358 -1.038) 3.428 5.264 ( -5.017 0.330 -3.726) 6.258 5.498 ( 1.480 5.995 6.169) 8.728 5.555 ( -3.849 2.352 6.085) 7.575 5.599 ( -0.281 -1.626 5.455) 5.699 5.620 ( -1.963 -1.990 3.771) 4.694 5.682 ( 3.095 -0.113 -0.948) 3.239 5.701 ( 1.505 0.569 -3.417) 3.777 5.782 ( 0.873 -1.901 -2.249) 3.072 5.812 ( -3.354 -5.212 -4.911) 7.908 6.039 ( 1.395 -0.466 5.925) 6.105 6.059 ( 3.856 -2.050 6.273) 7.644 6.144 ( -8.332 3.927 3.124) 9.726 6.223 ( -8.892 -4.246 -0.134) 9.854 6.271 ( -2.195 0.494 -7.296) 7.635 6.298 ( -2.477 -2.301 -7.423) 8.157 6.322 ( -6.492 -0.096 -7.086) 9.611 6.363 ( -6.128 -3.821 -6.010) 9.395 6.711 ( 3.988 8.522 6.647) 11.520 6.796 ( -0.926 5.495 5.429) 7.780 6.816 ( 1.110 7.229 3.098) 7.943 6.889 ( 2.968 -0.300 -0.709) 3.066 6.909 ( -2.450 3.415 1.293) 4.397 6.975 ( 2.006 -4.843 -1.397) 5.425 7.018 ( -5.313 -0.563 -2.820) 6.041 7.098 ( -6.925 -4.845 -4.781) 9.710 7.376 ( 4.572 4.280 3.173) 7.020 7.427 ( 4.712 3.394 2.099) 6.175 7.470 ( -0.000 0.427 4.198) 4.220 7.492 ( -0.910 2.393 1.531) 2.983 7.581 ( 1.673 1.443 0.852) 2.368 7.601 ( -2.391 4.805 -1.365) 5.538 7.659 ( 1.117 -2.309 -3.952) 4.712 7.715 ( -3.053 -2.938 -5.245) 6.742 7.918 ( 2.846 1.489 1.887) 3.725 7.942 ( 1.626 0.169 0.504) 1.710 7.963 ( -1.082 0.136 0.361) 1.149 7.973 ( -1.039 -0.425 -1.081) 1.558 8.143 ( 2.156 -0.915 2.920) 3.743 8.174 ( -0.880 -1.297 -0.119) 1.572 8.189 ( 0.880 -4.828 -0.119) 4.909 8.223 ( -2.102 -5.598 -2.397) 6.443 8.848 ( 7.986 7.680 6.248) 12.720 8.936 ( 4.584 2.728 1.142) 5.455 8.984 ( 3.274 -1.160 2.745) 4.427 9.040 ( -2.799 3.475 -3.935) 5.949 9.070 ( 1.944 -2.369 -0.304) 3.079 9.072 ( -2.608 4.986 -1.108) 5.734 9.156 ( -4.731 -3.298 -0.869) 5.832 9.183 ( -4.817 -4.547 -2.403) 7.046 10.929 ( 1.977 6.756 3.960) 8.076 10.963 ( -1.260 7.154 3.622) 8.117 11.031 ( 1.292 4.757 -4.264) 6.518 11.041 ( 1.216 -1.026 -0.640) 1.715 11.104 ( 1.158 0.222 -0.790) 1.419 11.131 ( 0.723 -6.014 1.355) 6.207 11.185 ( 0.698 -7.741 -3.304) 8.445 11.224 ( -2.057 -8.236 -4.056) 9.408 11.862 ( 6.904 4.475 4.028) 9.160 11.903 ( 4.627 2.294 2.422) 5.704 11.955 ( -0.551 1.675 -0.595) 1.860 11.986 ( -3.660 -0.020 -1.675) 4.025 12.201 ( 2.038 3.066 2.424) 4.408 12.266 ( 1.032 -2.623 -3.159) 4.234 12.292 ( -5.360 -4.957 0.932) 7.360 12.331 ( -3.763 -9.197 -1.806) 10.100 12.865 ( 2.452 1.640 2.645) 3.962 12.874 ( 2.580 1.380 2.644) 3.944 12.913 ( 0.232 0.463 3.429) 3.468 12.921 ( -0.304 -0.135 2.945) 2.963 12.962 ( 0.380 1.097 -0.635) 1.323 12.990 ( 0.928 -1.600 -2.433) 3.056 13.042 ( -5.468 1.711 -4.373) 7.207 13.059 ( -4.696 0.198 -5.426) 7.178 13.992 ( 6.103 6.187 1.527) 8.824 14.008 ( 5.606 5.700 0.335) 8.002 14.060 ( -0.267 0.642 2.623) 2.713 14.092 ( -0.781 -2.079 -0.446) 2.266 14.309 ( 2.677 -1.221 0.979) 3.101 14.332 ( -0.861 -2.138 1.165) 2.583 14.355 ( -2.962 -0.774 -1.262) 3.311 14.397 ( -4.998 -3.623 -2.633) 6.711 19.382 ( 0.440 0.877 0.189) 0.999 19.386 ( 0.319 0.994 -0.065) 1.046 19.389 ( -0.029 0.564 0.368) 0.674 19.397 ( 0.303 -0.148 -0.254) 0.422 19.413 ( -1.205 -0.261 0.462) 1.317 19.417 ( -1.857 0.549 -0.227) 1.950 19.421 ( -1.662 -0.708 0.106) 1.810 19.433 ( -2.204 -0.817 -0.619) 2.430 19.873 ( 1.739 1.684 0.563) 2.485 19.886 ( 1.678 1.643 -0.510) 2.404 19.902 ( 0.339 0.060 0.444) 0.562 19.909 ( -0.227 0.041 0.155) 0.278 19.918 ( 0.120 -0.007 -0.289) 0.313 19.923 ( -0.214 -0.115 -0.436) 0.499 19.937 ( -1.409 -1.481 0.586) 2.126 19.950 ( -1.413 -1.554 -0.454) 2.149 21.954 ( 1.694 2.854 1.130) 3.506 21.981 ( 1.502 1.641 0.134) 2.229 21.986 ( 0.451 1.295 0.599) 1.497 22.013 ( 0.739 -2.422 -0.887) 2.683 22.070 ( 2.672 -1.820 -0.123) 3.235 22.079 ( -0.881 -1.104 0.852) 1.650 22.094 ( -1.874 -1.112 -0.504) 2.237 22.133 ( -3.074 -3.240 -2.078) 4.926 22.540 ( 4.138 1.905 0.570) 4.591 22.550 ( 4.077 2.458 -0.324) 4.772 22.568 ( 3.223 -1.198 1.130) 3.620 22.589 ( 2.648 -1.657 -0.556) 3.173 22.627 ( -2.659 0.627 0.339) 2.753 22.635 ( -3.222 1.121 -0.075) 3.412 22.638 ( -2.823 -0.087 0.689) 2.907 22.660 ( -2.755 -1.136 -0.894) 3.111 =================== 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 3/25920 10.0 318.332 341.766 235.415 0.000 0.000 -0.000 3/25920 20.0 40.466 40.732 26.276 0.000 0.000 0.000 3/25920 30.0 14.833 13.902 9.368 0.000 0.000 0.000 3/25920 40.0 8.240 7.464 5.190 0.000 0.000 0.000 3/25920 50.0 5.570 4.962 3.518 0.000 0.000 0.000 3/25920 60.0 4.193 3.704 2.661 0.000 0.000 0.000 3/25920 70.0 3.369 2.964 2.150 0.000 0.000 0.000 3/25920 80.0 2.824 2.480 1.812 0.000 0.000 0.000 3/25920 90.0 2.437 2.139 1.573 0.000 0.000 0.000 3/25920 100.0 2.148 1.885 1.393 0.000 0.000 0.000 3/25920 110.0 1.923 1.688 1.254 0.000 0.000 0.000 3/25920 120.0 1.743 1.530 1.141 0.000 0.000 0.000 3/25920 130.0 1.596 1.401 1.049 0.000 0.000 0.000 3/25920 140.0 1.472 1.293 0.971 0.000 0.000 0.000 3/25920 150.0 1.367 1.201 0.905 0.000 0.000 0.000 3/25920 160.0 1.277 1.122 0.847 0.000 0.000 0.000 3/25920 170.0 1.199 1.053 0.797 0.000 0.000 0.000 3/25920 180.0 1.130 0.992 0.753 0.000 0.000 0.000 3/25920 190.0 1.069 0.938 0.713 0.000 0.000 0.000 3/25920 200.0 1.014 0.890 0.678 0.000 0.000 0.000 3/25920 210.0 0.965 0.847 0.646 0.000 0.000 0.000 3/25920 220.0 0.920 0.807 0.617 0.000 0.000 0.000 3/25920 230.0 0.880 0.772 0.591 0.000 0.000 0.000 3/25920 240.0 0.843 0.739 0.567 0.000 0.000 0.000 3/25920 250.0 0.809 0.709 0.544 0.000 0.000 0.000 3/25920 260.0 0.778 0.682 0.524 0.000 0.000 0.000 3/25920 270.0 0.749 0.656 0.505 0.000 0.000 0.000 3/25920 280.0 0.723 0.633 0.487 0.000 0.000 0.000 3/25920 290.0 0.698 0.611 0.471 0.000 0.000 0.000 3/25920 300.0 0.675 0.590 0.455 0.000 0.000 0.000 3/25920 310.0 0.653 0.571 0.441 0.000 0.000 0.000 3/25920 320.0 0.633 0.553 0.428 0.000 0.000 0.000 3/25920 330.0 0.614 0.537 0.415 0.000 0.000 0.000 3/25920 340.0 0.596 0.521 0.403 0.000 0.000 0.000 3/25920 350.0 0.579 0.506 0.392 0.000 0.000 0.000 3/25920 360.0 0.563 0.492 0.381 0.000 0.000 0.000 3/25920 370.0 0.548 0.479 0.371 0.000 0.000 0.000 3/25920 380.0 0.534 0.466 0.361 0.000 0.000 0.000 3/25920 390.0 0.520 0.454 0.352 0.000 0.000 0.000 3/25920 400.0 0.507 0.443 0.344 0.000 0.000 0.000 3/25920 410.0 0.495 0.432 0.335 0.000 0.000 0.000 3/25920 420.0 0.483 0.422 0.328 0.000 0.000 0.000 3/25920 430.0 0.472 0.412 0.320 0.000 0.000 0.000 3/25920 440.0 0.461 0.403 0.313 0.000 0.000 0.000 3/25920 450.0 0.451 0.394 0.306 0.000 0.000 0.000 3/25920 460.0 0.442 0.385 0.299 0.000 0.000 0.000 3/25920 470.0 0.432 0.377 0.293 0.000 0.000 0.000 3/25920 480.0 0.423 0.369 0.287 0.000 0.000 0.000 3/25920 490.0 0.415 0.362 0.281 0.000 0.000 0.000 3/25920 500.0 0.406 0.354 0.276 0.000 0.000 0.000 3/25920 510.0 0.399 0.347 0.271 0.000 0.000 0.000 3/25920 520.0 0.391 0.341 0.265 0.000 0.000 0.000 3/25920 530.0 0.384 0.334 0.260 0.000 0.000 0.000 3/25920 540.0 0.377 0.328 0.256 0.000 0.000 0.000 3/25920 550.0 0.370 0.322 0.251 0.000 0.000 0.000 3/25920 560.0 0.363 0.317 0.247 0.000 0.000 0.000 3/25920 570.0 0.357 0.311 0.242 0.000 0.000 0.000 3/25920 580.0 0.351 0.306 0.238 0.000 0.000 0.000 3/25920 590.0 0.345 0.300 0.234 0.000 0.000 0.000 3/25920 600.0 0.339 0.295 0.230 0.000 0.000 0.000 3/25920 610.0 0.334 0.291 0.227 0.000 0.000 0.000 3/25920 620.0 0.328 0.286 0.223 0.000 0.000 0.000 3/25920 630.0 0.323 0.281 0.220 0.000 0.000 0.000 3/25920 640.0 0.318 0.277 0.216 0.000 0.000 0.000 3/25920 650.0 0.313 0.273 0.213 0.000 0.000 0.000 3/25920 660.0 0.309 0.269 0.210 0.000 0.000 0.000 3/25920 670.0 0.304 0.265 0.207 0.000 0.000 0.000 3/25920 680.0 0.300 0.261 0.204 0.000 0.000 0.000 3/25920 690.0 0.295 0.257 0.201 0.000 0.000 0.000 3/25920 700.0 0.291 0.253 0.198 0.000 0.000 0.000 3/25920 710.0 0.287 0.250 0.195 0.000 0.000 0.000 3/25920 720.0 0.283 0.246 0.192 0.000 0.000 0.000 3/25920 730.0 0.279 0.243 0.190 0.000 0.000 0.000 3/25920 740.0 0.275 0.240 0.187 0.000 0.000 0.000 3/25920 750.0 0.272 0.236 0.185 0.000 0.000 0.000 3/25920 760.0 0.268 0.233 0.182 0.000 0.000 0.000 3/25920 770.0 0.265 0.230 0.180 0.000 0.000 0.000 3/25920 780.0 0.261 0.227 0.178 0.000 0.000 0.000 3/25920 790.0 0.258 0.225 0.175 0.000 0.000 0.000 3/25920 800.0 0.255 0.222 0.173 0.000 0.000 0.000 3/25920 810.0 0.252 0.219 0.171 0.000 0.000 0.000 3/25920 820.0 0.249 0.216 0.169 0.000 0.000 0.000 3/25920 830.0 0.246 0.214 0.167 0.000 0.000 0.000 3/25920 840.0 0.243 0.211 0.165 0.000 0.000 0.000 3/25920 850.0 0.240 0.209 0.163 0.000 0.000 0.000 3/25920 860.0 0.237 0.206 0.161 0.000 0.000 0.000 3/25920 870.0 0.234 0.204 0.159 0.000 0.000 0.000 3/25920 880.0 0.232 0.202 0.158 0.000 0.000 0.000 3/25920 890.0 0.229 0.199 0.156 0.000 0.000 0.000 3/25920 900.0 0.227 0.197 0.154 0.000 0.000 0.000 3/25920 910.0 0.224 0.195 0.152 0.000 0.000 0.000 3/25920 920.0 0.222 0.193 0.151 0.000 0.000 0.000 3/25920 930.0 0.219 0.191 0.149 0.000 0.000 0.000 3/25920 940.0 0.217 0.189 0.148 0.000 0.000 0.000 3/25920 950.0 0.215 0.187 0.146 0.000 0.000 0.000 3/25920 960.0 0.213 0.185 0.145 0.000 0.000 0.000 3/25920 970.0 0.210 0.183 0.143 0.000 0.000 0.000 3/25920 980.0 0.208 0.181 0.142 0.000 0.000 0.000 3/25920 990.0 0.206 0.179 0.140 0.000 0.000 0.000 3/25920 1000.0 0.204 0.177 0.139 0.000 0.000 0.000 3/25920 Thermal conductivity related properties were written into "kappa-m953.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:22:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|