----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:58:49]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.749954270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.577165559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.293101070000001 Atomic positions (fractional): *1 Ag 0.02921173538244 0.85659787806995 0.50000000000000 107.868 2 Ag 0.47078826461756 0.35659787806995 0.50000000000000 107.868 3 Ag 0.52921173538244 0.64340212193005 0.50000000000000 107.868 4 Ag 0.97078826461756 0.14340212193005 0.50000000000000 107.868 *5 Hg 0.73924127583251 0.46817670687343 0.28927860773893 200.590 6 Hg 0.26075872416749 0.53182329312657 0.71072139226107 200.590 7 Hg 0.23924127583251 0.03182329312657 0.28927860773893 200.590 8 Hg 0.26075872416749 0.53182329312657 0.28927860773893 200.590 9 Hg 0.23924127583251 0.03182329312657 0.71072139226107 200.590 10 Hg 0.76075872416749 0.96817670687343 0.71072139226107 200.590 11 Hg 0.76075872416749 0.96817670687343 0.28927860773893 200.590 12 Hg 0.73924127583251 0.46817670687343 0.71072139226107 200.590 *13 As 0.96659692715252 0.71263627852878 0.00000000000000 74.922 14 As 0.46659692715252 0.78736372147122 0.00000000000000 74.922 15 As 0.03340307284748 0.28736372147122 0.00000000000000 74.922 16 As 0.53340307284748 0.21263627852878 0.00000000000000 74.922 *17 O 0.66898567592830 0.08261494831256 0.00000000000000 15.999 *18 O 0.43511075823180 0.19902812572908 0.23200825628027 15.999 *19 O 0.88337518706914 0.87351824230391 0.00000000000000 15.999 20 O 0.38337518706914 0.62648175769609 0.00000000000000 15.999 21 O 0.33101432407170 0.91738505168744 0.00000000000000 15.999 22 O 0.56488924176820 0.80097187427092 0.23200825628027 15.999 23 O 0.11662481293086 0.12648175769609 0.00000000000000 15.999 24 O 0.93511075823180 0.30097187427092 0.23200825628027 15.999 25 O 0.61662481293086 0.37351824230391 0.00000000000000 15.999 26 O 0.06488924176820 0.69902812572908 0.23200825628027 15.999 27 O 0.06488924176820 0.69902812572908 0.76799174371973 15.999 28 O 0.16898567592830 0.41738505168744 0.00000000000000 15.999 29 O 0.43511075823180 0.19902812572908 0.76799174371973 15.999 30 O 0.83101432407170 0.58261494831256 0.00000000000000 15.999 31 O 0.56488924176820 0.80097187427092 0.76799174371973 15.999 32 O 0.93511075823180 0.30097187427092 0.76799174371973 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.749954270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.577165559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.293101070000001 Atomic positions (fractional): *1 Ag 0.02921173538244 0.85659787806995 0.50000000000000 107.868 > 1 2 Ag 0.47078826461756 0.35659787806995 0.50000000000000 107.868 > 2 3 Ag 0.52921173538244 0.64340212193005 0.50000000000000 107.868 > 3 4 Ag 0.97078826461756 0.14340212193005 0.50000000000000 107.868 > 4 *5 Hg 0.73924127583251 0.46817670687343 0.28927860773893 200.590 > 5 6 Hg 0.26075872416749 0.53182329312657 0.71072139226107 200.590 > 6 7 Hg 0.23924127583251 0.03182329312657 0.28927860773893 200.590 > 7 8 Hg 0.26075872416749 0.53182329312657 0.28927860773893 200.590 > 8 9 Hg 0.23924127583251 0.03182329312657 0.71072139226107 200.590 > 9 10 Hg 0.76075872416749 0.96817670687343 0.71072139226107 200.590 > 10 11 Hg 0.76075872416749 0.96817670687343 0.28927860773893 200.590 > 11 12 Hg 0.73924127583251 0.46817670687343 0.71072139226107 200.590 > 12 *13 As 0.96659692715252 0.71263627852878 0.00000000000000 74.922 > 13 14 As 0.46659692715252 0.78736372147122 0.00000000000000 74.922 > 14 15 As 0.03340307284748 0.28736372147122 0.00000000000000 74.922 > 15 16 As 0.53340307284748 0.21263627852878 0.00000000000000 74.922 > 16 *17 O 0.66898567592830 0.08261494831256 0.00000000000000 15.999 > 17 *18 O 0.43511075823180 0.19902812572908 0.23200825628027 15.999 > 18 *19 O 0.88337518706914 0.87351824230391 0.00000000000000 15.999 > 19 20 O 0.38337518706914 0.62648175769609 0.00000000000000 15.999 > 20 21 O 0.33101432407170 0.91738505168744 0.00000000000000 15.999 > 21 22 O 0.56488924176820 0.80097187427092 0.23200825628027 15.999 > 22 23 O 0.11662481293086 0.12648175769609 0.00000000000000 15.999 > 23 24 O 0.93511075823180 0.30097187427092 0.23200825628027 15.999 > 24 25 O 0.61662481293086 0.37351824230391 0.00000000000000 15.999 > 25 26 O 0.06488924176820 0.69902812572908 0.23200825628027 15.999 > 26 27 O 0.06488924176820 0.69902812572908 0.76799174371973 15.999 > 27 28 O 0.16898567592830 0.41738505168744 0.00000000000000 15.999 > 28 29 O 0.43511075823180 0.19902812572908 0.76799174371973 15.999 > 29 30 O 0.83101432407170 0.58261494831256 0.00000000000000 15.999 > 30 31 O 0.56488924176820 0.80097187427092 0.76799174371973 15.999 > 31 32 O 0.93511075823180 0.30097187427092 0.76799174371973 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.499908540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.577165559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.586202140000003 Atomic positions (fractional): *1 Ag 0.01460586769122 0.85659787806995 0.25000000000000 107.868 > 1 2 Ag 0.51460586769122 0.85659787806995 0.25000000000000 107.868 > 1 3 Ag 0.01460586769122 0.85659787806995 0.75000000000000 107.868 > 1 4 Ag 0.51460586769122 0.85659787806995 0.75000000000000 107.868 > 1 5 Ag 0.23539413230878 0.35659787806995 0.25000000000000 107.868 > 2 6 Ag 0.73539413230878 0.35659787806995 0.25000000000000 107.868 > 2 7 Ag 0.23539413230878 0.35659787806995 0.75000000000000 107.868 > 2 8 Ag 0.73539413230878 0.35659787806995 0.75000000000000 107.868 > 2 9 Ag 0.26460586769122 0.64340212193005 0.25000000000000 107.868 > 3 10 Ag 0.76460586769122 0.64340212193005 0.25000000000000 107.868 > 3 11 Ag 0.26460586769122 0.64340212193005 0.75000000000000 107.868 > 3 12 Ag 0.76460586769122 0.64340212193005 0.75000000000000 107.868 > 3 13 Ag 0.48539413230878 0.14340212193005 0.25000000000000 107.868 > 4 14 Ag 0.98539413230878 0.14340212193005 0.25000000000000 107.868 > 4 15 Ag 0.48539413230878 0.14340212193005 0.75000000000000 107.868 > 4 16 Ag 0.98539413230878 0.14340212193005 0.75000000000000 107.868 > 4 *17 Hg 0.36962063791625 0.46817670687343 0.14463930386947 200.590 > 5 18 Hg 0.86962063791625 0.46817670687343 0.14463930386947 200.590 > 5 19 Hg 0.36962063791625 0.46817670687343 0.64463930386947 200.590 > 5 20 Hg 0.86962063791625 0.46817670687343 0.64463930386947 200.590 > 5 21 Hg 0.13037936208375 0.53182329312657 0.35536069613053 200.590 > 6 22 Hg 0.63037936208375 0.53182329312657 0.35536069613053 200.590 > 6 23 Hg 0.13037936208375 0.53182329312657 0.85536069613053 200.590 > 6 24 Hg 0.63037936208375 0.53182329312657 0.85536069613053 200.590 > 6 25 Hg 0.11962063791625 0.03182329312657 0.14463930386947 200.590 > 7 26 Hg 0.61962063791625 0.03182329312657 0.14463930386947 200.590 > 7 27 Hg 0.11962063791625 0.03182329312657 0.64463930386947 200.590 > 7 28 Hg 0.61962063791625 0.03182329312657 0.64463930386947 200.590 > 7 29 Hg 0.13037936208375 0.53182329312657 0.14463930386947 200.590 > 8 30 Hg 0.63037936208375 0.53182329312657 0.14463930386947 200.590 > 8 31 Hg 0.13037936208375 0.53182329312657 0.64463930386947 200.590 > 8 32 Hg 0.63037936208375 0.53182329312657 0.64463930386947 200.590 > 8 33 Hg 0.11962063791625 0.03182329312657 0.35536069613053 200.590 > 9 34 Hg 0.61962063791625 0.03182329312657 0.35536069613053 200.590 > 9 35 Hg 0.11962063791625 0.03182329312657 0.85536069613053 200.590 > 9 36 Hg 0.61962063791625 0.03182329312657 0.85536069613053 200.590 > 9 37 Hg 0.38037936208375 0.96817670687343 0.35536069613053 200.590 > 10 38 Hg 0.88037936208375 0.96817670687343 0.35536069613053 200.590 > 10 39 Hg 0.38037936208375 0.96817670687343 0.85536069613053 200.590 > 10 40 Hg 0.88037936208375 0.96817670687343 0.85536069613053 200.590 > 10 41 Hg 0.38037936208375 0.96817670687343 0.14463930386947 200.590 > 11 42 Hg 0.88037936208375 0.96817670687343 0.14463930386947 200.590 > 11 43 Hg 0.38037936208375 0.96817670687343 0.64463930386947 200.590 > 11 44 Hg 0.88037936208375 0.96817670687343 0.64463930386947 200.590 > 11 45 Hg 0.36962063791625 0.46817670687343 0.35536069613053 200.590 > 12 46 Hg 0.86962063791625 0.46817670687343 0.35536069613053 200.590 > 12 47 Hg 0.36962063791625 0.46817670687343 0.85536069613053 200.590 > 12 48 Hg 0.86962063791625 0.46817670687343 0.85536069613053 200.590 > 12 *49 As 0.48329846357626 0.71263627852878 0.00000000000000 74.922 > 13 50 As 0.98329846357626 0.71263627852878 0.00000000000000 74.922 > 13 51 As 0.48329846357626 0.71263627852878 0.50000000000000 74.922 > 13 52 As 0.98329846357626 0.71263627852878 0.50000000000000 74.922 > 13 53 As 0.23329846357626 0.78736372147122 0.00000000000000 74.922 > 14 54 As 0.73329846357626 0.78736372147122 0.00000000000000 74.922 > 14 55 As 0.23329846357626 0.78736372147122 0.50000000000000 74.922 > 14 56 As 0.73329846357626 0.78736372147122 0.50000000000000 74.922 > 14 57 As 0.01670153642374 0.28736372147122 0.00000000000000 74.922 > 15 58 As 0.51670153642374 0.28736372147122 0.00000000000000 74.922 > 15 59 As 0.01670153642374 0.28736372147122 0.50000000000000 74.922 > 15 60 As 0.51670153642374 0.28736372147122 0.50000000000000 74.922 > 15 61 As 0.26670153642374 0.21263627852878 0.00000000000000 74.922 > 16 62 As 0.76670153642374 0.21263627852878 0.00000000000000 74.922 > 16 63 As 0.26670153642374 0.21263627852878 0.50000000000000 74.922 > 16 64 As 0.76670153642374 0.21263627852878 0.50000000000000 74.922 > 16 *65 O 0.33449283796415 0.08261494831256 0.00000000000000 15.999 > 17 66 O 0.83449283796415 0.08261494831256 0.00000000000000 15.999 > 17 67 O 0.33449283796415 0.08261494831256 0.50000000000000 15.999 > 17 68 O 0.83449283796415 0.08261494831256 0.50000000000000 15.999 > 17 *69 O 0.21755537911590 0.19902812572908 0.11600412814014 15.999 > 18 70 O 0.71755537911590 0.19902812572908 0.11600412814014 15.999 > 18 71 O 0.21755537911590 0.19902812572908 0.61600412814014 15.999 > 18 72 O 0.71755537911590 0.19902812572908 0.61600412814014 15.999 > 18 *73 O 0.44168759353457 0.87351824230391 0.00000000000000 15.999 > 19 74 O 0.94168759353457 0.87351824230391 0.00000000000000 15.999 > 19 75 O 0.44168759353457 0.87351824230391 0.50000000000000 15.999 > 19 76 O 0.94168759353457 0.87351824230391 0.50000000000000 15.999 > 19 77 O 0.19168759353457 0.62648175769609 0.00000000000000 15.999 > 20 78 O 0.69168759353457 0.62648175769609 0.00000000000000 15.999 > 20 79 O 0.19168759353457 0.62648175769609 0.50000000000000 15.999 > 20 80 O 0.69168759353457 0.62648175769609 0.50000000000000 15.999 > 20 81 O 0.16550716203585 0.91738505168744 0.00000000000000 15.999 > 21 82 O 0.66550716203585 0.91738505168744 0.00000000000000 15.999 > 21 83 O 0.16550716203585 0.91738505168744 0.50000000000000 15.999 > 21 84 O 0.66550716203585 0.91738505168744 0.50000000000000 15.999 > 21 85 O 0.28244462088410 0.80097187427092 0.11600412814014 15.999 > 22 86 O 0.78244462088410 0.80097187427092 0.11600412814014 15.999 > 22 87 O 0.28244462088410 0.80097187427092 0.61600412814014 15.999 > 22 88 O 0.78244462088410 0.80097187427092 0.61600412814014 15.999 > 22 89 O 0.05831240646543 0.12648175769609 0.00000000000000 15.999 > 23 90 O 0.55831240646543 0.12648175769609 0.00000000000000 15.999 > 23 91 O 0.05831240646543 0.12648175769609 0.50000000000000 15.999 > 23 92 O 0.55831240646543 0.12648175769609 0.50000000000000 15.999 > 23 93 O 0.46755537911590 0.30097187427092 0.11600412814014 15.999 > 24 94 O 0.96755537911590 0.30097187427092 0.11600412814014 15.999 > 24 95 O 0.46755537911590 0.30097187427092 0.61600412814014 15.999 > 24 96 O 0.96755537911590 0.30097187427092 0.61600412814014 15.999 > 24 97 O 0.30831240646543 0.37351824230391 0.00000000000000 15.999 > 25 98 O 0.80831240646543 0.37351824230391 0.00000000000000 15.999 > 25 99 O 0.30831240646543 0.37351824230391 0.50000000000000 15.999 > 25 100 O 0.80831240646543 0.37351824230391 0.50000000000000 15.999 > 25 101 O 0.03244462088410 0.69902812572908 0.11600412814014 15.999 > 26 102 O 0.53244462088410 0.69902812572908 0.11600412814014 15.999 > 26 103 O 0.03244462088410 0.69902812572908 0.61600412814014 15.999 > 26 104 O 0.53244462088410 0.69902812572908 0.61600412814014 15.999 > 26 105 O 0.03244462088410 0.69902812572908 0.38399587185986 15.999 > 27 106 O 0.53244462088410 0.69902812572908 0.38399587185986 15.999 > 27 107 O 0.03244462088410 0.69902812572908 0.88399587185986 15.999 > 27 108 O 0.53244462088410 0.69902812572908 0.88399587185986 15.999 > 27 109 O 0.08449283796415 0.41738505168744 0.00000000000000 15.999 > 28 110 O 0.58449283796415 0.41738505168744 0.00000000000000 15.999 > 28 111 O 0.08449283796415 0.41738505168744 0.50000000000000 15.999 > 28 112 O 0.58449283796415 0.41738505168744 0.50000000000000 15.999 > 28 113 O 0.21755537911590 0.19902812572908 0.38399587185986 15.999 > 29 114 O 0.71755537911590 0.19902812572908 0.38399587185986 15.999 > 29 115 O 0.21755537911590 0.19902812572908 0.88399587185986 15.999 > 29 116 O 0.71755537911590 0.19902812572908 0.88399587185986 15.999 > 29 117 O 0.41550716203585 0.58261494831256 0.00000000000000 15.999 > 30 118 O 0.91550716203585 0.58261494831256 0.00000000000000 15.999 > 30 119 O 0.41550716203585 0.58261494831256 0.50000000000000 15.999 > 30 120 O 0.91550716203585 0.58261494831256 0.50000000000000 15.999 > 30 121 O 0.28244462088410 0.80097187427092 0.38399587185986 15.999 > 31 122 O 0.78244462088410 0.80097187427092 0.38399587185986 15.999 > 31 123 O 0.28244462088410 0.80097187427092 0.88399587185986 15.999 > 31 124 O 0.78244462088410 0.80097187427092 0.88399587185986 15.999 > 31 125 O 0.46755537911590 0.30097187427092 0.38399587185986 15.999 > 32 126 O 0.96755537911590 0.30097187427092 0.38399587185986 15.999 > 32 127 O 0.46755537911590 0.30097187427092 0.88399587185986 15.999 > 32 128 O 0.96755537911590 0.30097187427092 0.88399587185986 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6966924 0.0000000 0.0000000 0.0000000 5.1749721 0.0000000 0.0000000 0.0000000 6.4210286 -------------------------- Born effective charges -------------------------- 1 Ag 0.8718974 -0.0529507 0.0000000 -0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 2 Ag 0.8718974 0.0529507 0.0000000 0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 3 Ag 0.8718974 0.0529507 0.0000000 0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 4 Ag 0.8718974 -0.0529507 0.0000000 -0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 5 Hg 1.6456451 -0.2293168 -0.5643647 -0.0495018 1.6137525 0.1209426 -0.3503673 0.2761413 2.5446730 6 Hg 1.6456451 -0.2293168 -0.5643647 -0.0495018 1.6137525 0.1209426 -0.3503673 0.2761413 2.5446730 7 Hg 1.6456451 0.2293168 -0.5643647 0.0495018 1.6137525 -0.1209426 -0.3503673 -0.2761413 2.5446730 8 Hg 1.6456451 -0.2293168 0.5643647 -0.0495018 1.6137525 -0.1209426 0.3503673 -0.2761413 2.5446730 9 Hg 1.6456451 0.2293168 0.5643647 0.0495018 1.6137525 0.1209426 0.3503673 0.2761413 2.5446730 10 Hg 1.6456451 0.2293168 -0.5643647 0.0495018 1.6137525 -0.1209426 -0.3503673 -0.2761413 2.5446730 11 Hg 1.6456451 0.2293168 0.5643647 0.0495018 1.6137525 0.1209426 0.3503673 0.2761413 2.5446730 12 Hg 1.6456451 -0.2293168 0.5643647 -0.0495018 1.6137525 -0.1209426 0.3503673 -0.2761413 2.5446730 13 As 4.0782971 0.3318612 0.0000000 0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 14 As 4.0782971 -0.3318612 0.0000000 -0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 15 As 4.0782971 0.3318612 0.0000000 0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 16 As 4.0782971 -0.3318612 0.0000000 -0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 17 O -2.0733722 1.2310215 0.0000000 1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 18 O -2.1530647 -0.5303488 0.9064908 -0.3119206 -1.8049331 -0.2756230 0.8558347 -0.1360004 -2.5710826 19 O -1.8619831 1.2079708 0.0000000 0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 20 O -1.8619831 -1.2079708 0.0000000 -0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 21 O -2.0733722 1.2310215 0.0000000 1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 22 O -2.1530647 -0.5303488 -0.9064908 -0.3119206 -1.8049331 0.2756230 -0.8558347 0.1360004 -2.5710826 23 O -1.8619831 1.2079708 0.0000000 0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 24 O -2.1530647 0.5303488 0.9064908 0.3119206 -1.8049331 0.2756230 0.8558347 0.1360004 -2.5710826 25 O -1.8619831 -1.2079708 0.0000000 -0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 26 O -2.1530647 0.5303488 -0.9064908 0.3119206 -1.8049331 -0.2756230 -0.8558347 -0.1360004 -2.5710826 27 O -2.1530647 0.5303488 0.9064908 0.3119206 -1.8049331 0.2756230 0.8558347 0.1360004 -2.5710826 28 O -2.0733722 -1.2310215 0.0000000 -1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 29 O -2.1530647 -0.5303488 -0.9064908 -0.3119206 -1.8049331 0.2756230 -0.8558347 0.1360004 -2.5710826 30 O -2.0733722 -1.2310215 0.0000000 -1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 31 O -2.1530647 -0.5303488 0.9064908 -0.3119206 -1.8049331 -0.2756230 0.8558347 -0.1360004 -2.5710826 32 O -2.1530647 0.5303488 -0.9064908 0.3119206 -1.8049331 -0.2756230 -0.8558347 -0.1360004 -2.5710826 ---------------------------------------------------------------------------- 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: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2488 Number of blocks in projector: 2488 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: 592 Use submatrix version of eigh solver. (1) Block: 592 / 592 (2) Block: 250 / 592 (2) 238 eigenvectors found. (2) Block: 500 / 592 (2) 238 eigenvectors found. (2) Block: 592 / 592 (2) 82 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 344 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 344 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 344 Use standard eigh solver. Tree of FC basis block matrices: - (2488, 2450), data: False |-- (344, 338), data: True |-- (344, 338), data: True |-- (344, 338), data: True |-- (432, 428), data: True |-- (432, 428), data: True |-- (592, 580), data: False |-- (592, 580), data: False |-- (592, 22), data: (592, 34) @ (34, 22) |-- (92, 82), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.869 Solver_block: 200 / 480 - Time: 0.772 Solver_block: 300 / 480 - Time: 0.768 Solver_block: 400 / 480 - Time: 0.764 Solver_block: 480 / 480 - Time: 0.641 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.921 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2488 Number of blocks in projector: 2488 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: 592 Use submatrix version of eigh solver. (1) Block: 592 / 592 (2) Block: 250 / 592 (2) 238 eigenvectors found. (2) Block: 500 / 592 (2) 238 eigenvectors found. (2) Block: 592 / 592 (2) 82 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 344 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 344 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 344 Use standard eigh solver. Tree of FC basis block matrices: - (2488, 2450), data: False |-- (344, 338), data: True |-- (344, 338), data: True |-- (344, 338), data: True |-- (432, 428), data: True |-- (432, 428), data: True |-- (592, 580), data: False |-- (592, 580), data: False |-- (592, 22), data: (592, 34) @ (34, 22) |-- (92, 82), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:59:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:59:17]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.749954270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.577165559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.293101070000001 Atomic positions (fractional): 1 Ag 0.02921173538244 0.85659787806995 0.50000000000000 107.868 2 Ag 0.47078826461756 0.35659787806995 0.50000000000000 107.868 3 Ag 0.52921173538244 0.64340212193005 0.50000000000000 107.868 4 Ag 0.97078826461756 0.14340212193005 0.50000000000000 107.868 5 Hg 0.73924127583251 0.46817670687343 0.28927860773893 200.590 6 Hg 0.26075872416749 0.53182329312657 0.71072139226107 200.590 7 Hg 0.23924127583251 0.03182329312657 0.28927860773893 200.590 8 Hg 0.26075872416749 0.53182329312657 0.28927860773893 200.590 9 Hg 0.23924127583251 0.03182329312657 0.71072139226107 200.590 10 Hg 0.76075872416749 0.96817670687343 0.71072139226107 200.590 11 Hg 0.76075872416749 0.96817670687343 0.28927860773893 200.590 12 Hg 0.73924127583251 0.46817670687343 0.71072139226107 200.590 13 As 0.96659692715252 0.71263627852878 0.00000000000000 74.922 14 As 0.46659692715252 0.78736372147122 0.00000000000000 74.922 15 As 0.03340307284748 0.28736372147122 0.00000000000000 74.922 16 As 0.53340307284748 0.21263627852878 0.00000000000000 74.922 17 O 0.66898567592830 0.08261494831256 0.00000000000000 15.999 18 O 0.43511075823180 0.19902812572908 0.23200825628027 15.999 19 O 0.88337518706914 0.87351824230391 0.00000000000000 15.999 20 O 0.38337518706914 0.62648175769609 0.00000000000000 15.999 21 O 0.33101432407170 0.91738505168744 0.00000000000000 15.999 22 O 0.56488924176820 0.80097187427092 0.23200825628027 15.999 23 O 0.11662481293086 0.12648175769609 0.00000000000000 15.999 24 O 0.93511075823180 0.30097187427092 0.23200825628027 15.999 25 O 0.61662481293086 0.37351824230391 0.00000000000000 15.999 26 O 0.06488924176820 0.69902812572908 0.23200825628027 15.999 27 O 0.06488924176820 0.69902812572908 0.76799174371973 15.999 28 O 0.16898567592830 0.41738505168744 0.00000000000000 15.999 29 O 0.43511075823180 0.19902812572908 0.76799174371973 15.999 30 O 0.83101432407170 0.58261494831256 0.00000000000000 15.999 31 O 0.56488924176820 0.80097187427092 0.76799174371973 15.999 32 O 0.93511075823180 0.30097187427092 0.76799174371973 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.499908540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.577165559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.586202140000003 Atomic positions (fractional): 1 Ag 0.01460586769122 0.85659787806995 0.25000000000000 107.868 > 1 2 Ag 0.51460586769122 0.85659787806995 0.25000000000000 107.868 > 1 3 Ag 0.01460586769122 0.85659787806995 0.75000000000000 107.868 > 1 4 Ag 0.51460586769122 0.85659787806995 0.75000000000000 107.868 > 1 5 Ag 0.23539413230878 0.35659787806995 0.25000000000000 107.868 > 5 6 Ag 0.73539413230878 0.35659787806995 0.25000000000000 107.868 > 5 7 Ag 0.23539413230878 0.35659787806995 0.75000000000000 107.868 > 5 8 Ag 0.73539413230878 0.35659787806995 0.75000000000000 107.868 > 5 9 Ag 0.26460586769122 0.64340212193005 0.25000000000000 107.868 > 9 10 Ag 0.76460586769122 0.64340212193005 0.25000000000000 107.868 > 9 11 Ag 0.26460586769122 0.64340212193005 0.75000000000000 107.868 > 9 12 Ag 0.76460586769122 0.64340212193005 0.75000000000000 107.868 > 9 13 Ag 0.48539413230878 0.14340212193005 0.25000000000000 107.868 > 13 14 Ag 0.98539413230878 0.14340212193005 0.25000000000000 107.868 > 13 15 Ag 0.48539413230878 0.14340212193005 0.75000000000000 107.868 > 13 16 Ag 0.98539413230878 0.14340212193005 0.75000000000000 107.868 > 13 17 Hg 0.36962063791625 0.46817670687343 0.14463930386947 200.590 > 17 18 Hg 0.86962063791625 0.46817670687343 0.14463930386947 200.590 > 17 19 Hg 0.36962063791625 0.46817670687343 0.64463930386947 200.590 > 17 20 Hg 0.86962063791625 0.46817670687343 0.64463930386947 200.590 > 17 21 Hg 0.13037936208375 0.53182329312657 0.35536069613053 200.590 > 21 22 Hg 0.63037936208375 0.53182329312657 0.35536069613053 200.590 > 21 23 Hg 0.13037936208375 0.53182329312657 0.85536069613053 200.590 > 21 24 Hg 0.63037936208375 0.53182329312657 0.85536069613053 200.590 > 21 25 Hg 0.11962063791625 0.03182329312657 0.14463930386947 200.590 > 25 26 Hg 0.61962063791625 0.03182329312657 0.14463930386947 200.590 > 25 27 Hg 0.11962063791625 0.03182329312657 0.64463930386947 200.590 > 25 28 Hg 0.61962063791625 0.03182329312657 0.64463930386947 200.590 > 25 29 Hg 0.13037936208375 0.53182329312657 0.14463930386947 200.590 > 29 30 Hg 0.63037936208375 0.53182329312657 0.14463930386947 200.590 > 29 31 Hg 0.13037936208375 0.53182329312657 0.64463930386947 200.590 > 29 32 Hg 0.63037936208375 0.53182329312657 0.64463930386947 200.590 > 29 33 Hg 0.11962063791625 0.03182329312657 0.35536069613053 200.590 > 33 34 Hg 0.61962063791625 0.03182329312657 0.35536069613053 200.590 > 33 35 Hg 0.11962063791625 0.03182329312657 0.85536069613053 200.590 > 33 36 Hg 0.61962063791625 0.03182329312657 0.85536069613053 200.590 > 33 37 Hg 0.38037936208375 0.96817670687343 0.35536069613053 200.590 > 37 38 Hg 0.88037936208375 0.96817670687343 0.35536069613053 200.590 > 37 39 Hg 0.38037936208375 0.96817670687343 0.85536069613053 200.590 > 37 40 Hg 0.88037936208375 0.96817670687343 0.85536069613053 200.590 > 37 41 Hg 0.38037936208375 0.96817670687343 0.14463930386947 200.590 > 41 42 Hg 0.88037936208375 0.96817670687343 0.14463930386947 200.590 > 41 43 Hg 0.38037936208375 0.96817670687343 0.64463930386947 200.590 > 41 44 Hg 0.88037936208375 0.96817670687343 0.64463930386947 200.590 > 41 45 Hg 0.36962063791625 0.46817670687343 0.35536069613053 200.590 > 45 46 Hg 0.86962063791625 0.46817670687343 0.35536069613053 200.590 > 45 47 Hg 0.36962063791625 0.46817670687343 0.85536069613053 200.590 > 45 48 Hg 0.86962063791625 0.46817670687343 0.85536069613053 200.590 > 45 49 As 0.48329846357626 0.71263627852878 0.00000000000000 74.922 > 49 50 As 0.98329846357626 0.71263627852878 0.00000000000000 74.922 > 49 51 As 0.48329846357626 0.71263627852878 0.50000000000000 74.922 > 49 52 As 0.98329846357626 0.71263627852878 0.50000000000000 74.922 > 49 53 As 0.23329846357626 0.78736372147122 0.00000000000000 74.922 > 53 54 As 0.73329846357626 0.78736372147122 0.00000000000000 74.922 > 53 55 As 0.23329846357626 0.78736372147122 0.50000000000000 74.922 > 53 56 As 0.73329846357626 0.78736372147122 0.50000000000000 74.922 > 53 57 As 0.01670153642374 0.28736372147122 0.00000000000000 74.922 > 57 58 As 0.51670153642374 0.28736372147122 0.00000000000000 74.922 > 57 59 As 0.01670153642374 0.28736372147122 0.50000000000000 74.922 > 57 60 As 0.51670153642374 0.28736372147122 0.50000000000000 74.922 > 57 61 As 0.26670153642374 0.21263627852878 0.00000000000000 74.922 > 61 62 As 0.76670153642374 0.21263627852878 0.00000000000000 74.922 > 61 63 As 0.26670153642374 0.21263627852878 0.50000000000000 74.922 > 61 64 As 0.76670153642374 0.21263627852878 0.50000000000000 74.922 > 61 65 O 0.33449283796415 0.08261494831256 0.00000000000000 15.999 > 65 66 O 0.83449283796415 0.08261494831256 0.00000000000000 15.999 > 65 67 O 0.33449283796415 0.08261494831256 0.50000000000000 15.999 > 65 68 O 0.83449283796415 0.08261494831256 0.50000000000000 15.999 > 65 69 O 0.21755537911590 0.19902812572908 0.11600412814014 15.999 > 69 70 O 0.71755537911590 0.19902812572908 0.11600412814014 15.999 > 69 71 O 0.21755537911590 0.19902812572908 0.61600412814014 15.999 > 69 72 O 0.71755537911590 0.19902812572908 0.61600412814014 15.999 > 69 73 O 0.44168759353457 0.87351824230391 0.00000000000000 15.999 > 73 74 O 0.94168759353457 0.87351824230391 0.00000000000000 15.999 > 73 75 O 0.44168759353457 0.87351824230391 0.50000000000000 15.999 > 73 76 O 0.94168759353457 0.87351824230391 0.50000000000000 15.999 > 73 77 O 0.19168759353457 0.62648175769609 0.00000000000000 15.999 > 77 78 O 0.69168759353457 0.62648175769609 0.00000000000000 15.999 > 77 79 O 0.19168759353457 0.62648175769609 0.50000000000000 15.999 > 77 80 O 0.69168759353457 0.62648175769609 0.50000000000000 15.999 > 77 81 O 0.16550716203585 0.91738505168744 0.00000000000000 15.999 > 81 82 O 0.66550716203585 0.91738505168744 0.00000000000000 15.999 > 81 83 O 0.16550716203585 0.91738505168744 0.50000000000000 15.999 > 81 84 O 0.66550716203585 0.91738505168744 0.50000000000000 15.999 > 81 85 O 0.28244462088410 0.80097187427092 0.11600412814014 15.999 > 85 86 O 0.78244462088410 0.80097187427092 0.11600412814014 15.999 > 85 87 O 0.28244462088410 0.80097187427092 0.61600412814014 15.999 > 85 88 O 0.78244462088410 0.80097187427092 0.61600412814014 15.999 > 85 89 O 0.05831240646543 0.12648175769609 0.00000000000000 15.999 > 89 90 O 0.55831240646543 0.12648175769609 0.00000000000000 15.999 > 89 91 O 0.05831240646543 0.12648175769609 0.50000000000000 15.999 > 89 92 O 0.55831240646543 0.12648175769609 0.50000000000000 15.999 > 89 93 O 0.46755537911590 0.30097187427092 0.11600412814014 15.999 > 93 94 O 0.96755537911590 0.30097187427092 0.11600412814014 15.999 > 93 95 O 0.46755537911590 0.30097187427092 0.61600412814014 15.999 > 93 96 O 0.96755537911590 0.30097187427092 0.61600412814014 15.999 > 93 97 O 0.30831240646543 0.37351824230391 0.00000000000000 15.999 > 97 98 O 0.80831240646543 0.37351824230391 0.00000000000000 15.999 > 97 99 O 0.30831240646543 0.37351824230391 0.50000000000000 15.999 > 97 100 O 0.80831240646543 0.37351824230391 0.50000000000000 15.999 > 97 101 O 0.03244462088410 0.69902812572908 0.11600412814014 15.999 > 101 102 O 0.53244462088410 0.69902812572908 0.11600412814014 15.999 > 101 103 O 0.03244462088410 0.69902812572908 0.61600412814014 15.999 > 101 104 O 0.53244462088410 0.69902812572908 0.61600412814014 15.999 > 101 105 O 0.03244462088410 0.69902812572908 0.38399587185986 15.999 > 105 106 O 0.53244462088410 0.69902812572908 0.38399587185986 15.999 > 105 107 O 0.03244462088410 0.69902812572908 0.88399587185986 15.999 > 105 108 O 0.53244462088410 0.69902812572908 0.88399587185986 15.999 > 105 109 O 0.08449283796415 0.41738505168744 0.00000000000000 15.999 > 109 110 O 0.58449283796415 0.41738505168744 0.00000000000000 15.999 > 109 111 O 0.08449283796415 0.41738505168744 0.50000000000000 15.999 > 109 112 O 0.58449283796415 0.41738505168744 0.50000000000000 15.999 > 109 113 O 0.21755537911590 0.19902812572908 0.38399587185986 15.999 > 113 114 O 0.71755537911590 0.19902812572908 0.38399587185986 15.999 > 113 115 O 0.21755537911590 0.19902812572908 0.88399587185986 15.999 > 113 116 O 0.71755537911590 0.19902812572908 0.88399587185986 15.999 > 113 117 O 0.41550716203585 0.58261494831256 0.00000000000000 15.999 > 117 118 O 0.91550716203585 0.58261494831256 0.00000000000000 15.999 > 117 119 O 0.41550716203585 0.58261494831256 0.50000000000000 15.999 > 117 120 O 0.91550716203585 0.58261494831256 0.50000000000000 15.999 > 117 121 O 0.28244462088410 0.80097187427092 0.38399587185986 15.999 > 121 122 O 0.78244462088410 0.80097187427092 0.38399587185986 15.999 > 121 123 O 0.28244462088410 0.80097187427092 0.88399587185986 15.999 > 121 124 O 0.78244462088410 0.80097187427092 0.88399587185986 15.999 > 121 125 O 0.46755537911590 0.30097187427092 0.38399587185986 15.999 > 125 126 O 0.96755537911590 0.30097187427092 0.38399587185986 15.999 > 125 127 O 0.46755537911590 0.30097187427092 0.88399587185986 15.999 > 125 128 O 0.96755537911590 0.30097187427092 0.88399587185986 15.999 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6966924 0.0000000 0.0000000 0.0000000 5.1749721 0.0000000 0.0000000 0.0000000 6.4210286 -------------------------- Born effective charges -------------------------- 1 Ag 0.8718974 -0.0529507 0.0000000 -0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 2 Ag 0.8718974 0.0529507 0.0000000 0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 3 Ag 0.8718974 0.0529507 0.0000000 0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 4 Ag 0.8718974 -0.0529507 0.0000000 -0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 5 Hg 1.6456451 -0.2293168 -0.5643647 -0.0495018 1.6137525 0.1209426 -0.3503673 0.2761413 2.5446730 6 Hg 1.6456451 -0.2293168 -0.5643647 -0.0495018 1.6137525 0.1209426 -0.3503673 0.2761413 2.5446730 7 Hg 1.6456451 0.2293168 -0.5643647 0.0495018 1.6137525 -0.1209426 -0.3503673 -0.2761413 2.5446730 8 Hg 1.6456451 -0.2293168 0.5643647 -0.0495018 1.6137525 -0.1209426 0.3503673 -0.2761413 2.5446730 9 Hg 1.6456451 0.2293168 0.5643647 0.0495018 1.6137525 0.1209426 0.3503673 0.2761413 2.5446730 10 Hg 1.6456451 0.2293168 -0.5643647 0.0495018 1.6137525 -0.1209426 -0.3503673 -0.2761413 2.5446730 11 Hg 1.6456451 0.2293168 0.5643647 0.0495018 1.6137525 0.1209426 0.3503673 0.2761413 2.5446730 12 Hg 1.6456451 -0.2293168 0.5643647 -0.0495018 1.6137525 -0.1209426 0.3503673 -0.2761413 2.5446730 13 As 4.0782971 0.3318612 0.0000000 0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 14 As 4.0782971 -0.3318612 0.0000000 -0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 15 As 4.0782971 0.3318612 0.0000000 0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 16 As 4.0782971 -0.3318612 0.0000000 -0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 17 O -2.0733722 1.2310215 0.0000000 1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 18 O -2.1530647 -0.5303488 0.9064908 -0.3119206 -1.8049331 -0.2756230 0.8558347 -0.1360004 -2.5710826 19 O -1.8619831 1.2079708 0.0000000 0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 20 O -1.8619831 -1.2079708 0.0000000 -0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 21 O -2.0733722 1.2310215 0.0000000 1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 22 O -2.1530647 -0.5303488 -0.9064908 -0.3119206 -1.8049331 0.2756230 -0.8558347 0.1360004 -2.5710826 23 O -1.8619831 1.2079708 0.0000000 0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 24 O -2.1530647 0.5303488 0.9064908 0.3119206 -1.8049331 0.2756230 0.8558347 0.1360004 -2.5710826 25 O -1.8619831 -1.2079708 0.0000000 -0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 26 O -2.1530647 0.5303488 -0.9064908 0.3119206 -1.8049331 -0.2756230 -0.8558347 -0.1360004 -2.5710826 27 O -2.1530647 0.5303488 0.9064908 0.3119206 -1.8049331 0.2756230 0.8558347 0.1360004 -2.5710826 28 O -2.0733722 -1.2310215 0.0000000 -1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 29 O -2.1530647 -0.5303488 -0.9064908 -0.3119206 -1.8049331 0.2756230 -0.8558347 0.1360004 -2.5710826 30 O -2.0733722 -1.2310215 0.0000000 -1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 31 O -2.1530647 -0.5303488 0.9064908 -0.3119206 -1.8049331 -0.2756230 0.8558347 -0.1360004 -2.5710826 32 O -2.1530647 0.5303488 -0.9064908 0.3119206 -1.8049331 -0.2756230 -0.8558347 -0.1360004 -2.5710826 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, 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[ 73, 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: -0.00000002 (zxz) -0.00000002 (zxz) -0.00000002 (zzx) 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 2026-01-08 13:59:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:59:48]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.749954270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.577165559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.293101070000001 Atomic positions (fractional): 1 Ag 0.02921173538244 0.85659787806995 0.50000000000000 107.868 2 Ag 0.47078826461756 0.35659787806995 0.50000000000000 107.868 3 Ag 0.52921173538244 0.64340212193005 0.50000000000000 107.868 4 Ag 0.97078826461756 0.14340212193005 0.50000000000000 107.868 5 Hg 0.73924127583251 0.46817670687343 0.28927860773893 200.590 6 Hg 0.26075872416749 0.53182329312657 0.71072139226107 200.590 7 Hg 0.23924127583251 0.03182329312657 0.28927860773893 200.590 8 Hg 0.26075872416749 0.53182329312657 0.28927860773893 200.590 9 Hg 0.23924127583251 0.03182329312657 0.71072139226107 200.590 10 Hg 0.76075872416749 0.96817670687343 0.71072139226107 200.590 11 Hg 0.76075872416749 0.96817670687343 0.28927860773893 200.590 12 Hg 0.73924127583251 0.46817670687343 0.71072139226107 200.590 13 As 0.96659692715252 0.71263627852878 0.00000000000000 74.922 14 As 0.46659692715252 0.78736372147122 0.00000000000000 74.922 15 As 0.03340307284748 0.28736372147122 0.00000000000000 74.922 16 As 0.53340307284748 0.21263627852878 0.00000000000000 74.922 17 O 0.66898567592830 0.08261494831256 0.00000000000000 15.999 18 O 0.43511075823180 0.19902812572908 0.23200825628027 15.999 19 O 0.88337518706914 0.87351824230391 0.00000000000000 15.999 20 O 0.38337518706914 0.62648175769609 0.00000000000000 15.999 21 O 0.33101432407170 0.91738505168744 0.00000000000000 15.999 22 O 0.56488924176820 0.80097187427092 0.23200825628027 15.999 23 O 0.11662481293086 0.12648175769609 0.00000000000000 15.999 24 O 0.93511075823180 0.30097187427092 0.23200825628027 15.999 25 O 0.61662481293086 0.37351824230391 0.00000000000000 15.999 26 O 0.06488924176820 0.69902812572908 0.23200825628027 15.999 27 O 0.06488924176820 0.69902812572908 0.76799174371973 15.999 28 O 0.16898567592830 0.41738505168744 0.00000000000000 15.999 29 O 0.43511075823180 0.19902812572908 0.76799174371973 15.999 30 O 0.83101432407170 0.58261494831256 0.00000000000000 15.999 31 O 0.56488924176820 0.80097187427092 0.76799174371973 15.999 32 O 0.93511075823180 0.30097187427092 0.76799174371973 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.499908540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.577165559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.586202140000003 Atomic positions (fractional): 1 Ag 0.01460586769122 0.85659787806995 0.25000000000000 107.868 > 1 2 Ag 0.51460586769122 0.85659787806995 0.25000000000000 107.868 > 1 3 Ag 0.01460586769122 0.85659787806995 0.75000000000000 107.868 > 1 4 Ag 0.51460586769122 0.85659787806995 0.75000000000000 107.868 > 1 5 Ag 0.23539413230878 0.35659787806995 0.25000000000000 107.868 > 5 6 Ag 0.73539413230878 0.35659787806995 0.25000000000000 107.868 > 5 7 Ag 0.23539413230878 0.35659787806995 0.75000000000000 107.868 > 5 8 Ag 0.73539413230878 0.35659787806995 0.75000000000000 107.868 > 5 9 Ag 0.26460586769122 0.64340212193005 0.25000000000000 107.868 > 9 10 Ag 0.76460586769122 0.64340212193005 0.25000000000000 107.868 > 9 11 Ag 0.26460586769122 0.64340212193005 0.75000000000000 107.868 > 9 12 Ag 0.76460586769122 0.64340212193005 0.75000000000000 107.868 > 9 13 Ag 0.48539413230878 0.14340212193005 0.25000000000000 107.868 > 13 14 Ag 0.98539413230878 0.14340212193005 0.25000000000000 107.868 > 13 15 Ag 0.48539413230878 0.14340212193005 0.75000000000000 107.868 > 13 16 Ag 0.98539413230878 0.14340212193005 0.75000000000000 107.868 > 13 17 Hg 0.36962063791625 0.46817670687343 0.14463930386947 200.590 > 17 18 Hg 0.86962063791625 0.46817670687343 0.14463930386947 200.590 > 17 19 Hg 0.36962063791625 0.46817670687343 0.64463930386947 200.590 > 17 20 Hg 0.86962063791625 0.46817670687343 0.64463930386947 200.590 > 17 21 Hg 0.13037936208375 0.53182329312657 0.35536069613053 200.590 > 21 22 Hg 0.63037936208375 0.53182329312657 0.35536069613053 200.590 > 21 23 Hg 0.13037936208375 0.53182329312657 0.85536069613053 200.590 > 21 24 Hg 0.63037936208375 0.53182329312657 0.85536069613053 200.590 > 21 25 Hg 0.11962063791625 0.03182329312657 0.14463930386947 200.590 > 25 26 Hg 0.61962063791625 0.03182329312657 0.14463930386947 200.590 > 25 27 Hg 0.11962063791625 0.03182329312657 0.64463930386947 200.590 > 25 28 Hg 0.61962063791625 0.03182329312657 0.64463930386947 200.590 > 25 29 Hg 0.13037936208375 0.53182329312657 0.14463930386947 200.590 > 29 30 Hg 0.63037936208375 0.53182329312657 0.14463930386947 200.590 > 29 31 Hg 0.13037936208375 0.53182329312657 0.64463930386947 200.590 > 29 32 Hg 0.63037936208375 0.53182329312657 0.64463930386947 200.590 > 29 33 Hg 0.11962063791625 0.03182329312657 0.35536069613053 200.590 > 33 34 Hg 0.61962063791625 0.03182329312657 0.35536069613053 200.590 > 33 35 Hg 0.11962063791625 0.03182329312657 0.85536069613053 200.590 > 33 36 Hg 0.61962063791625 0.03182329312657 0.85536069613053 200.590 > 33 37 Hg 0.38037936208375 0.96817670687343 0.35536069613053 200.590 > 37 38 Hg 0.88037936208375 0.96817670687343 0.35536069613053 200.590 > 37 39 Hg 0.38037936208375 0.96817670687343 0.85536069613053 200.590 > 37 40 Hg 0.88037936208375 0.96817670687343 0.85536069613053 200.590 > 37 41 Hg 0.38037936208375 0.96817670687343 0.14463930386947 200.590 > 41 42 Hg 0.88037936208375 0.96817670687343 0.14463930386947 200.590 > 41 43 Hg 0.38037936208375 0.96817670687343 0.64463930386947 200.590 > 41 44 Hg 0.88037936208375 0.96817670687343 0.64463930386947 200.590 > 41 45 Hg 0.36962063791625 0.46817670687343 0.35536069613053 200.590 > 45 46 Hg 0.86962063791625 0.46817670687343 0.35536069613053 200.590 > 45 47 Hg 0.36962063791625 0.46817670687343 0.85536069613053 200.590 > 45 48 Hg 0.86962063791625 0.46817670687343 0.85536069613053 200.590 > 45 49 As 0.48329846357626 0.71263627852878 0.00000000000000 74.922 > 49 50 As 0.98329846357626 0.71263627852878 0.00000000000000 74.922 > 49 51 As 0.48329846357626 0.71263627852878 0.50000000000000 74.922 > 49 52 As 0.98329846357626 0.71263627852878 0.50000000000000 74.922 > 49 53 As 0.23329846357626 0.78736372147122 0.00000000000000 74.922 > 53 54 As 0.73329846357626 0.78736372147122 0.00000000000000 74.922 > 53 55 As 0.23329846357626 0.78736372147122 0.50000000000000 74.922 > 53 56 As 0.73329846357626 0.78736372147122 0.50000000000000 74.922 > 53 57 As 0.01670153642374 0.28736372147122 0.00000000000000 74.922 > 57 58 As 0.51670153642374 0.28736372147122 0.00000000000000 74.922 > 57 59 As 0.01670153642374 0.28736372147122 0.50000000000000 74.922 > 57 60 As 0.51670153642374 0.28736372147122 0.50000000000000 74.922 > 57 61 As 0.26670153642374 0.21263627852878 0.00000000000000 74.922 > 61 62 As 0.76670153642374 0.21263627852878 0.00000000000000 74.922 > 61 63 As 0.26670153642374 0.21263627852878 0.50000000000000 74.922 > 61 64 As 0.76670153642374 0.21263627852878 0.50000000000000 74.922 > 61 65 O 0.33449283796415 0.08261494831256 0.00000000000000 15.999 > 65 66 O 0.83449283796415 0.08261494831256 0.00000000000000 15.999 > 65 67 O 0.33449283796415 0.08261494831256 0.50000000000000 15.999 > 65 68 O 0.83449283796415 0.08261494831256 0.50000000000000 15.999 > 65 69 O 0.21755537911590 0.19902812572908 0.11600412814014 15.999 > 69 70 O 0.71755537911590 0.19902812572908 0.11600412814014 15.999 > 69 71 O 0.21755537911590 0.19902812572908 0.61600412814014 15.999 > 69 72 O 0.71755537911590 0.19902812572908 0.61600412814014 15.999 > 69 73 O 0.44168759353457 0.87351824230391 0.00000000000000 15.999 > 73 74 O 0.94168759353457 0.87351824230391 0.00000000000000 15.999 > 73 75 O 0.44168759353457 0.87351824230391 0.50000000000000 15.999 > 73 76 O 0.94168759353457 0.87351824230391 0.50000000000000 15.999 > 73 77 O 0.19168759353457 0.62648175769609 0.00000000000000 15.999 > 77 78 O 0.69168759353457 0.62648175769609 0.00000000000000 15.999 > 77 79 O 0.19168759353457 0.62648175769609 0.50000000000000 15.999 > 77 80 O 0.69168759353457 0.62648175769609 0.50000000000000 15.999 > 77 81 O 0.16550716203585 0.91738505168744 0.00000000000000 15.999 > 81 82 O 0.66550716203585 0.91738505168744 0.00000000000000 15.999 > 81 83 O 0.16550716203585 0.91738505168744 0.50000000000000 15.999 > 81 84 O 0.66550716203585 0.91738505168744 0.50000000000000 15.999 > 81 85 O 0.28244462088410 0.80097187427092 0.11600412814014 15.999 > 85 86 O 0.78244462088410 0.80097187427092 0.11600412814014 15.999 > 85 87 O 0.28244462088410 0.80097187427092 0.61600412814014 15.999 > 85 88 O 0.78244462088410 0.80097187427092 0.61600412814014 15.999 > 85 89 O 0.05831240646543 0.12648175769609 0.00000000000000 15.999 > 89 90 O 0.55831240646543 0.12648175769609 0.00000000000000 15.999 > 89 91 O 0.05831240646543 0.12648175769609 0.50000000000000 15.999 > 89 92 O 0.55831240646543 0.12648175769609 0.50000000000000 15.999 > 89 93 O 0.46755537911590 0.30097187427092 0.11600412814014 15.999 > 93 94 O 0.96755537911590 0.30097187427092 0.11600412814014 15.999 > 93 95 O 0.46755537911590 0.30097187427092 0.61600412814014 15.999 > 93 96 O 0.96755537911590 0.30097187427092 0.61600412814014 15.999 > 93 97 O 0.30831240646543 0.37351824230391 0.00000000000000 15.999 > 97 98 O 0.80831240646543 0.37351824230391 0.00000000000000 15.999 > 97 99 O 0.30831240646543 0.37351824230391 0.50000000000000 15.999 > 97 100 O 0.80831240646543 0.37351824230391 0.50000000000000 15.999 > 97 101 O 0.03244462088410 0.69902812572908 0.11600412814014 15.999 > 101 102 O 0.53244462088410 0.69902812572908 0.11600412814014 15.999 > 101 103 O 0.03244462088410 0.69902812572908 0.61600412814014 15.999 > 101 104 O 0.53244462088410 0.69902812572908 0.61600412814014 15.999 > 101 105 O 0.03244462088410 0.69902812572908 0.38399587185986 15.999 > 105 106 O 0.53244462088410 0.69902812572908 0.38399587185986 15.999 > 105 107 O 0.03244462088410 0.69902812572908 0.88399587185986 15.999 > 105 108 O 0.53244462088410 0.69902812572908 0.88399587185986 15.999 > 105 109 O 0.08449283796415 0.41738505168744 0.00000000000000 15.999 > 109 110 O 0.58449283796415 0.41738505168744 0.00000000000000 15.999 > 109 111 O 0.08449283796415 0.41738505168744 0.50000000000000 15.999 > 109 112 O 0.58449283796415 0.41738505168744 0.50000000000000 15.999 > 109 113 O 0.21755537911590 0.19902812572908 0.38399587185986 15.999 > 113 114 O 0.71755537911590 0.19902812572908 0.38399587185986 15.999 > 113 115 O 0.21755537911590 0.19902812572908 0.88399587185986 15.999 > 113 116 O 0.71755537911590 0.19902812572908 0.88399587185986 15.999 > 113 117 O 0.41550716203585 0.58261494831256 0.00000000000000 15.999 > 117 118 O 0.91550716203585 0.58261494831256 0.00000000000000 15.999 > 117 119 O 0.41550716203585 0.58261494831256 0.50000000000000 15.999 > 117 120 O 0.91550716203585 0.58261494831256 0.50000000000000 15.999 > 117 121 O 0.28244462088410 0.80097187427092 0.38399587185986 15.999 > 121 122 O 0.78244462088410 0.80097187427092 0.38399587185986 15.999 > 121 123 O 0.28244462088410 0.80097187427092 0.88399587185986 15.999 > 121 124 O 0.78244462088410 0.80097187427092 0.88399587185986 15.999 > 121 125 O 0.46755537911590 0.30097187427092 0.38399587185986 15.999 > 125 126 O 0.96755537911590 0.30097187427092 0.38399587185986 15.999 > 125 127 O 0.46755537911590 0.30097187427092 0.88399587185986 15.999 > 125 128 O 0.96755537911590 0.30097187427092 0.88399587185986 15.999 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6966924 0.0000000 0.0000000 0.0000000 5.1749721 0.0000000 0.0000000 0.0000000 6.4210286 -------------------------- Born effective charges -------------------------- 1 Ag 0.8718974 -0.0529507 0.0000000 -0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 2 Ag 0.8718974 0.0529507 0.0000000 0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 3 Ag 0.8718974 0.0529507 0.0000000 0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 4 Ag 0.8718974 -0.0529507 0.0000000 -0.0642465 1.3814527 0.0000000 -0.0000000 0.0000000 1.3934419 5 Hg 1.6456451 -0.2293168 -0.5643647 -0.0495018 1.6137525 0.1209426 -0.3503673 0.2761413 2.5446730 6 Hg 1.6456451 -0.2293168 -0.5643647 -0.0495018 1.6137525 0.1209426 -0.3503673 0.2761413 2.5446730 7 Hg 1.6456451 0.2293168 -0.5643647 0.0495018 1.6137525 -0.1209426 -0.3503673 -0.2761413 2.5446730 8 Hg 1.6456451 -0.2293168 0.5643647 -0.0495018 1.6137525 -0.1209426 0.3503673 -0.2761413 2.5446730 9 Hg 1.6456451 0.2293168 0.5643647 0.0495018 1.6137525 0.1209426 0.3503673 0.2761413 2.5446730 10 Hg 1.6456451 0.2293168 -0.5643647 0.0495018 1.6137525 -0.1209426 -0.3503673 -0.2761413 2.5446730 11 Hg 1.6456451 0.2293168 0.5643647 0.0495018 1.6137525 0.1209426 0.3503673 0.2761413 2.5446730 12 Hg 1.6456451 -0.2293168 0.5643647 -0.0495018 1.6137525 -0.1209426 0.3503673 -0.2761413 2.5446730 13 As 4.0782971 0.3318612 0.0000000 0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 14 As 4.0782971 -0.3318612 0.0000000 -0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 15 As 4.0782971 0.3318612 0.0000000 0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 16 As 4.0782971 -0.3318612 0.0000000 -0.9722619 4.0538713 0.0000000 -0.0000000 0.0000000 3.4660599 17 O -2.0733722 1.2310215 0.0000000 1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 18 O -2.1530647 -0.5303488 0.9064908 -0.3119206 -1.8049331 -0.2756230 0.8558347 -0.1360004 -2.5710826 19 O -1.8619831 1.2079708 0.0000000 0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 20 O -1.8619831 -1.2079708 0.0000000 -0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 21 O -2.0733722 1.2310215 0.0000000 1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 22 O -2.1530647 -0.5303488 -0.9064908 -0.3119206 -1.8049331 0.2756230 -0.8558347 0.1360004 -2.5710826 23 O -1.8619831 1.2079708 0.0000000 0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 24 O -2.1530647 0.5303488 0.9064908 0.3119206 -1.8049331 0.2756230 0.8558347 0.1360004 -2.5710826 25 O -1.8619831 -1.2079708 0.0000000 -0.8968045 -2.5190537 0.0000000 -0.0000000 0.0000000 -2.5060186 26 O -2.1530647 0.5303488 -0.9064908 0.3119206 -1.8049331 -0.2756230 -0.8558347 -0.1360004 -2.5710826 27 O -2.1530647 0.5303488 0.9064908 0.3119206 -1.8049331 0.2756230 0.8558347 0.1360004 -2.5710826 28 O -2.0733722 -1.2310215 0.0000000 -1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 29 O -2.1530647 -0.5303488 -0.9064908 -0.3119206 -1.8049331 0.2756230 -0.8558347 0.1360004 -2.5710826 30 O -2.0733722 -1.2310215 0.0000000 -1.3803864 -2.5339092 0.0000000 -0.0000000 0.0000000 -2.3006639 31 O -2.1530647 -0.5303488 0.9064908 -0.3119206 -1.8049331 -0.2756230 0.8558347 -0.1360004 -2.5710826 32 O -2.1530647 0.5303488 -0.9064908 0.3119206 -1.8049331 -0.2756230 -0.8558347 -0.1360004 -2.5710826 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zxz) -0.00000002 (zxz) -0.00000002 (zzx) 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 ... [ 6 5 8 ] 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: 0.51, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.751 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.440 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.709 ( 0.000 0.000 0.000) 0.000 5.816 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 6.033 ( 0.000 0.000 0.000) 0.000 6.171 ( 0.000 0.000 0.000) 0.000 6.586 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 7.888 ( 0.000 0.000 0.000) 0.000 8.325 ( 0.000 0.000 0.000) 0.000 8.760 ( 0.000 0.000 0.000) 0.000 8.823 ( 0.000 0.000 0.000) 0.000 9.059 ( 0.000 0.000 0.000) 0.000 9.078 ( 0.000 0.000 0.000) 0.000 9.279 ( 0.000 0.000 0.000) 0.000 9.461 ( 0.000 0.000 0.000) 0.000 10.153 ( 0.000 0.000 0.000) 0.000 10.241 ( 0.000 0.000 0.000) 0.000 12.172 ( 0.000 0.000 0.000) 0.000 12.213 ( 0.000 0.000 0.000) 0.000 12.265 ( 0.000 0.000 0.000) 0.000 12.326 ( 0.000 0.000 0.000) 0.000 12.535 ( 0.000 0.000 0.000) 0.000 12.560 ( 0.000 0.000 0.000) 0.000 12.767 ( 0.000 0.000 0.000) 0.000 13.275 ( 0.000 0.000 0.000) 0.000 13.381 ( 0.000 0.000 0.000) 0.000 13.476 ( 0.000 0.000 0.000) 0.000 13.515 ( 0.000 0.000 0.000) 0.000 13.555 ( 0.000 0.000 0.000) 0.000 20.597 ( 0.000 0.000 0.000) 0.000 20.622 ( 0.000 0.000 0.000) 0.000 20.896 ( 0.000 0.000 0.000) 0.000 20.934 ( 0.000 0.000 0.000) 0.000 21.597 ( 0.000 0.000 0.000) 0.000 22.065 ( 0.000 0.000 0.000) 0.000 22.131 ( 0.000 0.000 0.000) 0.000 22.151 ( 0.000 0.000 0.000) 0.000 22.154 ( 0.000 0.000 0.000) 0.000 22.481 ( 0.000 0.000 0.000) 0.000 22.506 ( 0.000 0.000 0.000) 0.000 22.692 ( 0.000 0.000 0.000) 0.000 22.920 ( 0.000 0.000 0.000) 0.000 23.214 ( 0.000 0.000 0.000) 0.000 23.347 ( 0.000 0.000 0.000) 0.000 23.380 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 16.617 0.000 0.000) 16.617 0.356 ( 17.910 0.000 0.000) 17.910 0.524 ( 26.189 0.000 0.000) 26.189 0.770 ( 1.859 0.000 0.000) 1.859 0.797 ( -0.350 0.000 0.000) 0.350 0.877 ( -0.335 0.000 0.000) 0.335 0.899 ( -1.782 0.000 0.000) 1.782 1.049 ( -0.459 0.000 0.000) 0.459 1.098 ( -0.851 0.000 0.000) 0.851 1.145 ( 2.356 0.000 0.000) 2.356 1.242 ( 0.352 0.000 0.000) 0.352 1.372 ( 11.148 0.000 0.000) 11.148 1.378 ( -1.850 0.000 0.000) 1.850 1.522 ( -5.433 0.000 0.000) 5.433 1.620 ( -1.647 0.000 0.000) 1.647 1.656 ( -1.029 0.000 0.000) 1.029 2.001 ( 0.267 0.000 0.000) 0.267 2.078 ( -2.260 0.000 0.000) 2.260 2.169 ( 2.176 0.000 0.000) 2.176 2.219 ( -4.898 0.000 0.000) 4.898 2.371 ( -0.384 0.000 0.000) 0.384 2.417 ( -7.969 0.000 0.000) 7.969 2.435 ( 1.729 0.000 0.000) 1.729 2.441 ( -3.713 0.000 0.000) 3.713 2.463 ( 0.518 0.000 0.000) 0.518 2.565 ( -3.060 0.000 0.000) 3.060 2.598 ( -0.933 0.000 0.000) 0.933 2.814 ( -4.689 0.000 0.000) 4.689 2.817 ( 0.597 0.000 0.000) 0.597 2.942 ( 4.068 0.000 0.000) 4.068 3.029 ( -0.419 0.000 0.000) 0.419 3.119 ( 0.573 0.000 0.000) 0.573 3.183 ( 3.806 0.000 0.000) 3.806 3.369 ( -0.355 0.000 0.000) 0.355 3.731 ( -0.023 0.000 0.000) 0.023 3.740 ( -1.352 0.000 0.000) 1.352 3.858 ( 2.042 0.000 0.000) 2.042 3.913 ( -0.593 0.000 0.000) 0.593 3.943 ( -0.241 0.000 0.000) 0.241 3.952 ( -0.657 0.000 0.000) 0.657 3.985 ( 1.142 0.000 0.000) 1.142 4.018 ( -0.247 0.000 0.000) 0.247 4.195 ( 2.612 0.000 0.000) 2.612 4.423 ( -1.674 0.000 0.000) 1.674 4.592 ( 3.985 0.000 0.000) 3.985 4.865 ( 0.987 0.000 0.000) 0.987 5.041 ( -5.603 0.000 0.000) 5.603 5.353 ( -8.600 0.000 0.000) 8.600 5.780 ( 7.005 0.000 0.000) 7.005 5.814 ( 0.229 0.000 0.000) 0.229 5.900 ( 2.172 0.000 0.000) 2.172 5.967 ( -1.570 0.000 0.000) 1.570 6.027 ( 7.776 0.000 0.000) 7.776 6.028 ( -0.506 0.000 0.000) 0.506 6.153 ( -1.819 0.000 0.000) 1.819 6.569 ( -2.016 0.000 0.000) 2.016 7.069 ( 3.356 0.000 0.000) 3.356 7.761 ( 1.320 0.000 0.000) 1.320 7.767 ( -11.427 0.000 0.000) 11.427 8.265 ( -6.278 0.000 0.000) 6.278 8.796 ( 3.666 0.000 0.000) 3.666 8.865 ( 4.329 0.000 0.000) 4.329 9.190 ( 12.355 0.000 0.000) 12.355 9.245 ( -3.426 0.000 0.000) 3.426 9.416 ( -4.508 0.000 0.000) 4.508 9.631 ( 6.332 0.000 0.000) 6.332 10.110 ( -4.618 0.000 0.000) 4.618 10.200 ( -4.121 0.000 0.000) 4.121 12.214 ( 0.193 0.000 0.000) 0.193 12.260 ( -0.488 0.000 0.000) 0.488 12.329 ( 0.295 0.000 0.000) 0.295 12.367 ( -0.107 0.000 0.000) 0.107 12.555 ( 1.997 0.000 0.000) 1.997 12.596 ( 3.868 0.000 0.000) 3.868 12.755 ( -1.229 0.000 0.000) 1.229 13.216 ( -5.912 0.000 0.000) 5.912 13.385 ( 0.409 0.000 0.000) 0.409 13.463 ( -1.126 0.000 0.000) 1.126 13.524 ( 0.709 0.000 0.000) 0.709 13.554 ( -0.105 0.000 0.000) 0.105 20.597 ( 0.022 0.000 0.000) 0.022 20.620 ( -0.228 0.000 0.000) 0.228 20.960 ( 2.701 0.000 0.000) 2.701 21.510 ( -8.118 0.000 0.000) 8.118 22.070 ( 0.499 0.000 0.000) 0.499 22.133 ( 0.210 0.000 0.000) 0.210 22.141 ( -0.768 0.000 0.000) 0.768 22.156 ( -0.029 0.000 0.000) 0.029 22.334 ( 1.356 0.000 0.000) 1.356 22.493 ( -1.227 0.000 0.000) 1.227 22.687 ( 2.756 0.000 0.000) 2.756 22.699 ( 0.634 0.000 0.000) 0.634 23.019 ( -0.338 0.000 0.000) 0.338 23.253 ( 3.730 0.000 0.000) 3.730 23.260 ( -5.714 0.000 0.000) 5.714 23.433 ( 2.248 0.000 0.000) 2.248 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 12.702 0.000 0.000) 12.702 0.670 ( 14.757 0.000 0.000) 14.757 0.788 ( -0.559 0.000 0.000) 0.559 0.815 ( 2.463 0.000 0.000) 2.463 0.866 ( -0.857 0.000 0.000) 0.857 0.873 ( -0.164 0.000 0.000) 0.164 0.922 ( 11.208 0.000 0.000) 11.208 1.023 ( -2.703 0.000 0.000) 2.703 1.131 ( 4.136 0.000 0.000) 4.136 1.194 ( 2.458 0.000 0.000) 2.458 1.246 ( -0.128 0.000 0.000) 0.128 1.389 ( 3.780 0.000 0.000) 3.780 1.392 ( -4.226 0.000 0.000) 4.226 1.588 ( -1.380 0.000 0.000) 1.380 1.603 ( 12.338 0.000 0.000) 12.338 1.623 ( -2.364 0.000 0.000) 2.364 2.000 ( -6.104 0.000 0.000) 6.104 2.010 ( 0.726 0.000 0.000) 0.726 2.093 ( -16.277 0.000 0.000) 16.277 2.111 ( -5.433 0.000 0.000) 5.433 2.277 ( 2.593 0.000 0.000) 2.593 2.374 ( 0.688 0.000 0.000) 0.688 2.422 ( -0.837 0.000 0.000) 0.837 2.464 ( -2.022 0.000 0.000) 2.022 2.473 ( 2.005 0.000 0.000) 2.005 2.525 ( -1.257 0.000 0.000) 1.257 2.564 ( -0.443 0.000 0.000) 0.443 2.712 ( -5.657 0.000 0.000) 5.657 2.871 ( 4.878 0.000 0.000) 4.878 3.001 ( 1.887 0.000 0.000) 1.887 3.021 ( -0.259 0.000 0.000) 0.259 3.088 ( -4.017 0.000 0.000) 4.017 3.267 ( 4.453 0.000 0.000) 4.453 3.362 ( -0.498 0.000 0.000) 0.498 3.718 ( -0.788 0.000 0.000) 0.788 3.725 ( -0.619 0.000 0.000) 0.619 3.897 ( 1.862 0.000 0.000) 1.862 3.908 ( 0.147 0.000 0.000) 0.147 3.936 ( -0.951 0.000 0.000) 0.951 3.937 ( -0.452 0.000 0.000) 0.452 4.004 ( 0.735 0.000 0.000) 0.735 4.013 ( -0.127 0.000 0.000) 0.127 4.260 ( 3.780 0.000 0.000) 3.780 4.382 ( -2.552 0.000 0.000) 2.552 4.696 ( 6.550 0.000 0.000) 6.550 4.898 ( 2.779 0.000 0.000) 2.779 4.929 ( -5.708 0.000 0.000) 5.708 5.164 ( -10.324 0.000 0.000) 10.324 5.832 ( 1.662 0.000 0.000) 1.662 5.926 ( 7.279 0.000 0.000) 7.279 5.926 ( -2.600 0.000 0.000) 2.600 5.945 ( 2.357 0.000 0.000) 2.357 6.013 ( -1.102 0.000 0.000) 1.102 6.107 ( -2.952 0.000 0.000) 2.952 6.190 ( 8.996 0.000 0.000) 8.996 6.498 ( -5.600 0.000 0.000) 5.600 7.163 ( 6.572 0.000 0.000) 6.572 7.530 ( -12.342 0.000 0.000) 12.342 7.815 ( 4.572 0.000 0.000) 4.572 8.109 ( -9.341 0.000 0.000) 9.341 8.893 ( 6.306 0.000 0.000) 6.306 8.981 ( 7.480 0.000 0.000) 7.480 9.153 ( -6.053 0.000 0.000) 6.053 9.298 ( -7.666 0.000 0.000) 7.666 9.467 ( 15.497 0.000 0.000) 15.497 9.780 ( 8.729 0.000 0.000) 8.729 9.974 ( -9.620 0.000 0.000) 9.620 10.094 ( -6.841 0.000 0.000) 6.841 12.221 ( 0.497 0.000 0.000) 0.497 12.248 ( -0.768 0.000 0.000) 0.768 12.338 ( 0.615 0.000 0.000) 0.615 12.362 ( -0.429 0.000 0.000) 0.429 12.605 ( 3.118 0.000 0.000) 3.118 12.706 ( 7.524 0.000 0.000) 7.524 12.720 ( -2.385 0.000 0.000) 2.385 13.064 ( -9.508 0.000 0.000) 9.508 13.397 ( 0.820 0.000 0.000) 0.820 13.439 ( -1.296 0.000 0.000) 1.296 13.536 ( 0.584 0.000 0.000) 0.584 13.551 ( -0.216 0.000 0.000) 0.216 20.599 ( 0.236 0.000 0.000) 0.236 20.614 ( -0.391 0.000 0.000) 0.391 21.036 ( 5.277 0.000 0.000) 5.277 21.331 ( -9.734 0.000 0.000) 9.734 22.083 ( 0.899 0.000 0.000) 0.899 22.124 ( -1.057 0.000 0.000) 1.057 22.138 ( 0.362 0.000 0.000) 0.362 22.153 ( -0.291 0.000 0.000) 0.291 22.371 ( 2.410 0.000 0.000) 2.410 22.463 ( -1.879 0.000 0.000) 1.879 22.711 ( 0.569 0.000 0.000) 0.569 22.724 ( 0.813 0.000 0.000) 0.813 23.027 ( 1.376 0.000 0.000) 1.376 23.154 ( -5.088 0.000 0.000) 5.088 23.338 ( 4.691 0.000 0.000) 4.691 23.450 ( -0.447 0.000 0.000) 0.447 ======================= Grid point 3 (4/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -2.958 0.000 0.000) 2.958 0.765 ( 2.958 0.000 0.000) 2.958 0.845 ( -1.218 0.000 0.000) 1.218 0.845 ( 1.218 0.000 0.000) 1.218 0.903 ( -8.987 0.000 0.000) 8.987 0.903 ( 8.987 0.000 0.000) 8.987 0.936 ( -5.857 0.000 0.000) 5.857 0.936 ( 5.857 0.000 0.000) 5.857 1.232 ( -1.409 0.000 0.000) 1.409 1.232 ( 1.409 0.000 0.000) 1.409 1.243 ( -7.277 0.000 0.000) 7.277 1.243 ( 7.277 0.000 0.000) 7.277 1.583 ( -1.148 0.000 0.000) 1.148 1.583 ( 1.148 0.000 0.000) 1.148 1.689 ( -17.444 0.000 0.000) 17.444 1.689 ( 17.444 0.000 0.000) 17.444 1.853 ( -6.918 0.000 0.000) 6.918 1.853 ( 6.918 0.000 0.000) 6.918 2.036 ( -2.369 0.000 0.000) 2.369 2.036 ( 2.369 0.000 0.000) 2.369 2.363 ( -4.286 0.000 0.000) 4.286 2.363 ( 4.286 0.000 0.000) 4.286 2.408 ( -0.146 0.000 0.000) 0.146 2.408 ( 0.146 0.000 0.000) 0.146 2.504 ( -1.249 0.000 0.000) 1.249 2.504 ( 1.249 0.000 0.000) 1.249 2.612 ( -4.442 0.000 0.000) 4.442 2.612 ( 4.442 0.000 0.000) 4.442 2.983 ( -6.328 0.000 0.000) 6.328 2.983 ( 6.328 0.000 0.000) 6.328 3.018 ( -0.238 0.000 0.000) 0.238 3.018 ( 0.238 0.000 0.000) 0.238 3.336 ( -2.527 0.000 0.000) 2.527 3.336 ( 2.527 0.000 0.000) 2.527 3.713 ( -0.332 0.000 0.000) 0.332 3.713 ( 0.332 0.000 0.000) 0.332 3.918 ( -0.828 0.000 0.000) 0.828 3.918 ( 0.828 0.000 0.000) 0.828 3.924 ( -0.943 0.000 0.000) 0.943 3.924 ( 0.943 0.000 0.000) 0.943 4.012 ( -0.162 0.000 0.000) 0.162 4.012 ( 0.162 0.000 0.000) 0.162 4.327 ( -3.206 0.000 0.000) 3.206 4.327 ( 3.206 0.000 0.000) 3.206 4.821 ( -6.040 0.000 0.000) 6.040 4.821 ( 6.040 0.000 0.000) 6.040 4.989 ( -7.237 0.000 0.000) 7.237 4.989 ( 7.237 0.000 0.000) 7.237 5.875 ( -2.649 0.000 0.000) 2.649 5.875 ( 2.649 0.000 0.000) 2.649 5.985 ( -1.800 0.000 0.000) 1.800 5.985 ( 1.800 0.000 0.000) 1.800 6.038 ( -4.499 0.000 0.000) 4.499 6.038 ( 4.499 0.000 0.000) 4.499 6.360 ( -8.508 0.000 0.000) 8.508 6.360 ( 8.508 0.000 0.000) 8.508 7.318 ( -9.692 0.000 0.000) 9.692 7.318 ( 9.692 0.000 0.000) 9.692 7.937 ( -8.103 0.000 0.000) 8.103 7.937 ( 8.103 0.000 0.000) 8.103 9.025 ( -7.156 0.000 0.000) 7.156 9.025 ( 7.156 0.000 0.000) 7.156 9.138 ( -8.700 0.000 0.000) 8.700 9.138 ( 8.700 0.000 0.000) 8.700 9.750 ( -13.651 0.000 0.000) 13.651 9.750 ( 13.651 0.000 0.000) 13.651 9.946 ( -8.466 0.000 0.000) 8.466 9.946 ( 8.466 0.000 0.000) 8.466 12.233 ( -0.750 0.000 0.000) 0.750 12.233 ( 0.750 0.000 0.000) 0.750 12.351 ( -0.710 0.000 0.000) 0.710 12.351 ( 0.710 0.000 0.000) 0.710 12.667 ( -3.157 0.000 0.000) 3.157 12.667 ( 3.157 0.000 0.000) 3.157 12.875 ( -9.866 0.000 0.000) 9.866 12.875 ( 9.866 0.000 0.000) 9.866 13.416 ( -1.149 0.000 0.000) 1.149 13.416 ( 1.149 0.000 0.000) 1.149 13.545 ( -0.371 0.000 0.000) 0.371 13.545 ( 0.371 0.000 0.000) 0.371 20.606 ( -0.409 0.000 0.000) 0.409 20.606 ( 0.409 0.000 0.000) 0.409 21.161 ( -7.868 0.000 0.000) 7.868 21.161 ( 7.868 0.000 0.000) 7.868 22.103 ( -1.106 0.000 0.000) 1.106 22.103 ( 1.106 0.000 0.000) 1.106 22.146 ( -0.401 0.000 0.000) 0.401 22.146 ( 0.401 0.000 0.000) 0.401 22.420 ( -2.589 0.000 0.000) 2.589 22.420 ( 2.589 0.000 0.000) 2.589 22.723 ( -0.615 0.000 0.000) 0.615 22.723 ( 0.615 0.000 0.000) 0.615 23.073 ( -3.364 0.000 0.000) 3.364 23.073 ( 3.364 0.000 0.000) 3.364 23.416 ( -3.123 0.000 0.000) 3.123 23.416 ( 3.123 0.000 0.000) 3.123 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 0.000 13.751 0.000) 13.751 0.363 ( 0.000 16.312 0.000) 16.312 0.590 ( 0.000 24.881 0.000) 24.881 0.746 ( 0.000 -0.632 0.000) 0.632 0.825 ( 0.000 2.124 0.000) 2.124 0.884 ( 0.000 0.296 0.000) 0.296 0.912 ( 0.000 -0.682 0.000) 0.682 1.058 ( 0.000 -4.801 0.000) 4.801 1.078 ( 0.000 2.475 0.000) 2.475 1.100 ( 0.000 -3.181 0.000) 3.181 1.117 ( 0.000 -8.416 0.000) 8.416 1.258 ( 0.000 0.808 0.000) 0.808 1.406 ( 0.000 1.940 0.000) 1.940 1.621 ( 0.000 -1.505 0.000) 1.505 1.631 ( 0.000 -2.810 0.000) 2.810 1.699 ( 0.000 9.354 0.000) 9.354 2.006 ( 0.000 -2.689 0.000) 2.689 2.021 ( 0.000 2.053 0.000) 2.053 2.148 ( 0.000 -2.985 0.000) 2.985 2.237 ( 0.000 -2.822 0.000) 2.822 2.248 ( 0.000 5.822 0.000) 5.822 2.365 ( 0.000 -5.433 0.000) 5.433 2.378 ( 0.000 -6.415 0.000) 6.415 2.421 ( 0.000 0.744 0.000) 0.744 2.469 ( 0.000 -0.130 0.000) 0.130 2.586 ( 0.000 -2.300 0.000) 2.300 2.692 ( 0.000 4.766 0.000) 4.766 2.839 ( 0.000 0.145 0.000) 0.145 2.893 ( 0.000 -1.059 0.000) 1.059 2.924 ( 0.000 3.092 0.000) 3.092 2.933 ( 0.000 -6.914 0.000) 6.914 3.037 ( 0.000 0.201 0.000) 0.201 3.170 ( 0.000 3.080 0.000) 3.080 3.457 ( 0.000 5.641 0.000) 5.641 3.539 ( 0.000 -1.973 0.000) 1.973 3.691 ( 0.000 -4.482 0.000) 4.482 3.918 ( 0.000 -0.100 0.000) 0.100 3.962 ( 0.000 -0.721 0.000) 0.721 3.978 ( 0.000 1.389 0.000) 1.389 3.995 ( 0.000 3.347 0.000) 3.347 4.001 ( 0.000 4.466 0.000) 4.466 4.021 ( 0.000 0.037 0.000) 0.037 4.187 ( 0.000 1.746 0.000) 1.746 4.416 ( 0.000 -2.359 0.000) 2.359 4.806 ( 0.000 -3.436 0.000) 3.436 4.972 ( 0.000 -5.913 0.000) 5.913 5.096 ( 0.000 1.833 0.000) 1.833 5.131 ( 0.000 0.717 0.000) 0.717 5.736 ( 0.000 2.467 0.000) 2.467 5.816 ( 0.000 0.068 0.000) 0.068 5.862 ( 0.000 -1.117 0.000) 1.117 5.908 ( 0.000 -1.974 0.000) 1.974 5.996 ( 0.000 1.014 0.000) 1.014 6.033 ( 0.000 0.002 0.000) 0.002 6.340 ( 0.000 4.973 0.000) 4.973 6.572 ( 0.000 -1.367 0.000) 1.367 7.072 ( 0.000 3.213 0.000) 3.213 7.618 ( 0.000 -9.762 0.000) 9.762 7.974 ( 0.000 5.546 0.000) 5.546 8.294 ( 0.000 -2.927 0.000) 2.927 8.751 ( 0.000 -0.718 0.000) 0.718 8.797 ( 0.000 -2.103 0.000) 2.103 9.066 ( 0.000 0.610 0.000) 0.610 9.082 ( 0.000 0.327 0.000) 0.327 9.315 ( 0.000 3.023 0.000) 3.023 9.457 ( 0.000 -0.457 0.000) 0.457 10.238 ( 0.000 -0.050 0.000) 0.050 10.240 ( 0.000 -0.133 0.000) 0.133 12.203 ( 0.000 -0.754 0.000) 0.754 12.222 ( 0.000 4.458 0.000) 4.458 12.237 ( 0.000 -2.082 0.000) 2.082 12.534 ( 0.000 -2.477 0.000) 2.477 12.585 ( 0.000 4.072 0.000) 4.072 12.766 ( 0.000 -0.304 0.000) 0.304 13.231 ( 0.000 0.345 0.000) 0.345 13.269 ( 0.000 -0.485 0.000) 0.485 13.394 ( 0.000 1.268 0.000) 1.268 13.476 ( 0.000 0.021 0.000) 0.021 13.505 ( 0.000 -0.874 0.000) 0.874 13.539 ( 0.000 -1.467 0.000) 1.467 20.655 ( 0.000 3.052 0.000) 3.052 20.889 ( 0.000 -1.415 0.000) 1.415 20.972 ( 0.000 4.174 0.000) 4.174 21.496 ( 0.000 -8.403 0.000) 8.403 22.069 ( 0.000 0.387 0.000) 0.387 22.119 ( 0.000 -0.898 0.000) 0.898 22.156 ( 0.000 0.166 0.000) 0.166 22.157 ( 0.000 0.342 0.000) 0.342 22.331 ( 0.000 2.968 0.000) 2.968 22.429 ( 0.000 -3.919 0.000) 3.919 22.529 ( 0.000 0.641 0.000) 0.641 22.659 ( 0.000 -1.705 0.000) 1.705 23.021 ( 0.000 7.192 0.000) 7.192 23.214 ( 0.000 0.044 0.000) 0.044 23.353 ( 0.000 -1.211 0.000) 1.211 23.361 ( 0.000 -1.742 0.000) 1.742 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 4.408 9.567 0.000) 10.534 0.436 ( 11.384 8.533 0.000) 14.227 0.761 ( 1.532 -0.755 0.000) 1.708 0.812 ( -1.132 1.362 0.000) 1.771 0.820 ( 13.825 13.591 0.000) 19.387 0.882 ( -0.273 0.291 0.000) 0.399 0.900 ( -1.003 0.125 0.000) 1.011 1.056 ( -0.303 -3.927 0.000) 3.939 1.057 ( -0.132 -0.601 0.000) 0.615 1.103 ( 2.301 -1.685 0.000) 2.852 1.215 ( 4.664 -8.987 0.000) 10.125 1.256 ( -0.327 0.291 0.000) 0.438 1.402 ( 0.352 3.902 0.000) 3.918 1.594 ( -1.628 -1.864 0.000) 2.475 1.642 ( 0.057 -1.453 0.000) 1.454 1.651 ( -1.241 8.438 0.000) 8.529 2.022 ( 0.101 1.868 0.000) 1.871 2.030 ( -1.313 -4.079 0.000) 4.285 2.129 ( -1.622 -5.342 0.000) 5.583 2.195 ( -4.108 -2.140 0.000) 4.632 2.323 ( -1.892 -0.401 0.000) 1.934 2.350 ( 3.230 -2.907 0.000) 4.346 2.367 ( -0.032 -4.414 0.000) 4.414 2.435 ( 1.331 0.324 0.000) 1.370 2.483 ( 0.262 1.119 0.000) 1.149 2.553 ( -2.408 -1.274 0.000) 2.724 2.672 ( -2.037 5.024 0.000) 5.421 2.840 ( -2.585 -0.444 0.000) 2.623 2.862 ( 1.069 3.490 0.000) 3.650 2.962 ( 3.033 1.820 0.000) 3.537 3.017 ( 5.932 -8.238 0.000) 10.152 3.034 ( -0.309 0.315 0.000) 0.441 3.187 ( 1.322 2.189 0.000) 2.557 3.421 ( -2.976 4.458 0.000) 5.359 3.604 ( 4.741 -3.950 0.000) 6.170 3.697 ( 0.799 -3.919 0.000) 4.000 3.909 ( -0.613 -0.072 0.000) 0.618 3.915 ( -5.202 2.058 0.000) 5.594 3.954 ( -0.796 -0.342 0.000) 0.866 3.988 ( -1.993 2.870 0.000) 3.494 3.989 ( 0.922 0.700 0.000) 1.158 4.020 ( -0.078 0.151 0.000) 0.170 4.232 ( 3.488 2.364 0.000) 4.214 4.393 ( -1.771 -1.322 0.000) 2.210 4.739 ( -6.551 5.246 0.000) 8.393 4.818 ( 0.765 -3.456 0.000) 3.539 5.063 ( -5.388 1.326 0.000) 5.549 5.235 ( -0.858 -7.271 0.000) 7.321 5.806 ( 6.887 2.602 0.000) 7.362 5.818 ( 0.514 0.374 0.000) 0.635 5.885 ( 2.051 -1.242 0.000) 2.398 5.976 ( 6.169 -2.113 0.000) 6.520 5.981 ( -1.459 1.075 0.000) 1.812 6.027 ( -0.631 -0.108 0.000) 0.640 6.296 ( -2.662 7.645 0.000) 8.095 6.556 ( -1.841 -1.256 0.000) 2.229 7.100 ( 3.053 3.134 0.000) 4.375 7.612 ( -1.256 -8.974 0.000) 9.062 7.866 ( -8.884 4.511 0.000) 9.964 8.166 ( -8.037 -5.748 0.000) 9.880 8.785 ( 3.485 -0.839 0.000) 3.584 8.835 ( 3.823 -2.404 0.000) 4.516 9.207 ( 13.017 1.522 0.000) 13.106 9.284 ( -3.092 3.166 0.000) 4.425 9.409 ( 20.340 -8.167 0.000) 21.918 9.416 ( -4.171 -0.191 0.000) 4.175 10.153 ( -6.539 1.424 0.000) 6.693 10.218 ( -3.851 0.218 0.000) 3.857 12.205 ( 0.173 -0.764 0.000) 0.783 12.235 ( -0.196 -1.895 0.000) 1.905 12.263 ( 3.745 3.581 0.000) 5.181 12.569 ( 3.707 -2.330 0.000) 4.378 12.600 ( 1.499 3.693 0.000) 3.986 12.757 ( -0.959 -0.062 0.000) 0.961 12.885 ( -20.905 18.204 0.000) 27.720 13.208 ( -6.328 -0.867 0.000) 6.387 13.397 ( 0.343 1.211 0.000) 1.258 13.465 ( -0.951 0.208 0.000) 0.973 13.512 ( 0.553 -1.046 0.000) 1.184 13.538 ( -0.108 -1.469 0.000) 1.473 20.655 ( 0.037 3.316 0.000) 3.316 20.774 ( -7.288 9.541 0.000) 12.006 20.952 ( 1.902 -0.094 0.000) 1.905 21.432 ( -6.748 -7.295 0.000) 9.937 22.073 ( 0.452 0.346 0.000) 0.569 22.119 ( 0.016 -0.881 0.000) 0.881 22.150 ( -0.449 0.405 0.000) 0.605 22.158 ( -0.107 0.127 0.000) 0.167 22.287 ( -0.678 -1.394 0.000) 1.550 22.454 ( -1.179 -4.164 0.000) 4.328 22.635 ( 5.922 -2.302 0.000) 6.354 22.684 ( 1.809 -1.315 0.000) 2.236 23.037 ( 1.060 4.672 0.000) 4.790 23.240 ( 1.189 -0.342 0.000) 1.238 23.299 ( -1.997 0.906 0.000) 2.193 23.416 ( 2.623 -1.660 0.000) 3.104 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 15.709 -6.717 0.000) 17.085 0.650 ( 9.487 2.908 0.000) 9.923 0.789 ( -1.153 0.119 0.000) 1.159 0.800 ( 2.269 -0.814 0.000) 2.410 0.873 ( -1.348 0.127 0.000) 1.354 0.889 ( 1.433 1.728 0.000) 2.245 0.947 ( -1.847 -3.173 0.000) 3.671 1.040 ( -2.092 1.446 0.000) 2.543 1.096 ( 3.597 -2.819 0.000) 4.570 1.155 ( 2.943 -2.955 0.000) 4.170 1.242 ( -1.965 -9.357 0.000) 9.562 1.242 ( -1.242 -1.235 0.000) 1.752 1.493 ( 10.719 9.299 0.000) 14.190 1.572 ( -0.439 -0.738 0.000) 0.858 1.625 ( -1.885 -0.261 0.000) 1.903 1.696 ( 5.696 5.729 0.000) 8.079 1.952 ( -6.171 -3.862 0.000) 7.280 2.025 ( 0.400 1.353 0.000) 1.411 2.039 ( -9.705 -4.026 0.000) 10.507 2.105 ( -4.512 -0.574 0.000) 4.549 2.274 ( 0.294 -1.811 0.000) 1.835 2.357 ( -1.486 -3.463 0.000) 3.769 2.413 ( 2.546 2.483 0.000) 3.556 2.465 ( 1.668 -0.452 0.000) 1.728 2.485 ( -0.310 3.034 0.000) 3.049 2.517 ( -1.368 -0.836 0.000) 1.603 2.639 ( -0.263 4.993 0.000) 5.000 2.762 ( -4.659 3.166 0.000) 5.633 2.921 ( 4.395 3.884 0.000) 5.865 3.010 ( 1.613 0.768 0.000) 1.786 3.029 ( -0.147 0.554 0.000) 0.574 3.087 ( -0.337 -2.836 0.000) 2.856 3.221 ( 3.197 -0.909 0.000) 3.323 3.363 ( -2.952 1.046 0.000) 3.132 3.664 ( 1.698 -3.294 0.000) 3.705 3.717 ( 0.135 -0.596 0.000) 0.611 3.855 ( -0.110 -3.784 0.000) 3.785 3.903 ( 0.039 -0.272 0.000) 0.275 3.934 ( -1.229 -0.407 0.000) 1.295 3.942 ( -2.578 -0.430 0.000) 2.614 4.006 ( 0.766 0.369 0.000) 0.851 4.019 ( -0.036 0.334 0.000) 0.336 4.295 ( 2.816 2.454 0.000) 3.735 4.364 ( -1.309 -0.564 0.000) 1.425 4.715 ( 2.396 0.942 0.000) 2.574 4.834 ( 0.003 -3.997 0.000) 3.997 4.971 ( -2.901 1.956 0.000) 3.499 5.130 ( -7.708 -3.044 0.000) 8.287 5.841 ( 1.871 0.818 0.000) 2.042 5.922 ( 0.543 -0.766 0.000) 0.939 5.950 ( -0.639 0.712 0.000) 0.957 5.953 ( 7.421 2.418 0.000) 7.805 6.009 ( -1.312 -0.407 0.000) 1.374 6.079 ( 2.880 -1.219 0.000) 3.128 6.279 ( 1.923 6.006 0.000) 6.306 6.492 ( -5.041 -0.688 0.000) 5.087 7.189 ( 6.219 2.603 0.000) 6.742 7.515 ( -9.035 -2.022 0.000) 9.258 7.778 ( 1.199 -2.309 0.000) 2.602 8.012 ( -8.231 -7.332 0.000) 11.023 8.875 ( 5.562 -1.420 0.000) 5.740 8.928 ( 5.210 -3.566 0.000) 6.314 9.209 ( -4.057 3.923 0.000) 5.643 9.309 ( -6.664 0.768 0.000) 6.708 9.491 ( 15.539 2.166 0.000) 15.689 9.717 ( 12.837 -4.357 0.000) 13.557 9.998 ( -9.638 2.045 0.000) 9.852 10.106 ( -7.518 0.318 0.000) 7.525 12.210 ( 0.404 -0.841 0.000) 0.933 12.229 ( -0.437 -1.474 0.000) 1.537 12.346 ( 4.849 4.584 0.000) 6.673 12.592 ( -8.946 13.005 0.000) 15.785 12.638 ( 2.428 2.750 0.000) 3.669 12.687 ( 6.364 -1.150 0.000) 6.467 12.729 ( -1.887 0.621 0.000) 1.987 13.047 ( -9.911 -1.712 0.000) 10.057 13.407 ( 0.703 1.049 0.000) 1.263 13.444 ( -1.118 0.526 0.000) 1.236 13.522 ( 0.467 -1.296 0.000) 1.377 13.535 ( -0.210 -1.469 0.000) 1.484 20.658 ( 0.246 4.109 0.000) 4.117 20.692 ( -2.200 7.397 0.000) 7.717 21.017 ( 4.632 -1.763 0.000) 4.956 21.277 ( -8.574 -5.111 0.000) 9.981 22.085 ( 0.794 0.214 0.000) 0.822 22.116 ( -0.469 -0.581 0.000) 0.747 22.143 ( -0.084 0.330 0.000) 0.341 22.153 ( -0.329 0.034 0.000) 0.331 22.299 ( 1.794 -4.257 0.000) 4.619 22.411 ( -2.997 -4.906 0.000) 5.749 22.704 ( 1.727 -1.205 0.000) 2.106 22.713 ( 1.255 -0.237 0.000) 1.277 23.062 ( 1.843 3.574 0.000) 4.021 23.186 ( -4.362 1.544 0.000) 4.627 23.346 ( 4.141 0.759 0.000) 4.210 23.441 ( -0.082 -0.970 0.000) 0.974 ======================= Grid point 10 (8/60) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -2.549 -0.104 0.000) 2.551 0.760 ( 2.549 -0.104 0.000) 2.551 0.798 ( -12.315 -8.296 0.000) 14.849 0.798 ( 12.315 -8.296 0.000) 14.849 0.839 ( -1.954 -0.687 0.000) 2.072 0.839 ( 1.954 -0.687 0.000) 2.072 0.967 ( -5.287 2.672 0.000) 5.924 0.967 ( 5.287 2.672 0.000) 5.924 1.172 ( -4.368 -5.779 0.000) 7.244 1.172 ( 4.368 -5.779 0.000) 7.244 1.207 ( -2.385 -2.259 0.000) 3.285 1.207 ( 2.385 -2.259 0.000) 3.285 1.585 ( -1.749 0.198 0.000) 1.760 1.585 ( 1.749 0.198 0.000) 1.760 1.752 ( -13.009 4.216 0.000) 13.675 1.752 ( 13.009 4.216 0.000) 13.675 1.846 ( -7.003 -0.235 0.000) 7.007 1.846 ( 7.003 -0.235 0.000) 7.007 2.044 ( -1.835 0.590 0.000) 1.928 2.044 ( 1.835 0.590 0.000) 1.928 2.313 ( -2.743 -2.877 0.000) 3.975 2.313 ( 2.743 -2.877 0.000) 3.975 2.458 ( -2.182 3.463 0.000) 4.093 2.458 ( 2.182 3.463 0.000) 4.093 2.494 ( -1.289 -0.855 0.000) 1.547 2.494 ( 1.289 -0.855 0.000) 1.547 2.678 ( -3.802 4.672 0.000) 6.024 2.678 ( 3.802 4.672 0.000) 6.024 3.018 ( -5.306 2.338 0.000) 5.798 3.018 ( 5.306 2.338 0.000) 5.798 3.026 ( -0.322 0.629 0.000) 0.707 3.026 ( 0.322 0.629 0.000) 0.707 3.299 ( -4.039 -1.972 0.000) 4.495 3.299 ( 4.039 -1.972 0.000) 4.495 3.694 ( -1.716 -1.211 0.000) 2.101 3.694 ( 1.716 -1.211 0.000) 2.101 3.891 ( -2.731 -3.553 0.000) 4.481 3.891 ( 2.731 -3.553 0.000) 4.481 3.912 ( -0.935 -0.470 0.000) 1.047 3.912 ( 0.935 -0.470 0.000) 1.047 4.016 ( -0.335 0.360 0.000) 0.492 4.016 ( 0.335 0.360 0.000) 0.492 4.337 ( -1.686 0.927 0.000) 1.925 4.337 ( 1.686 0.927 0.000) 1.925 4.787 ( -4.215 -2.453 0.000) 4.877 4.787 ( 4.215 -2.453 0.000) 4.877 4.998 ( -5.168 0.231 0.000) 5.173 4.998 ( 5.168 0.231 0.000) 5.173 5.885 ( -2.604 0.938 0.000) 2.768 5.885 ( 2.604 0.938 0.000) 2.768 5.978 ( -1.918 -0.697 0.000) 2.041 5.978 ( 1.918 -0.697 0.000) 2.041 6.063 ( -3.806 1.970 0.000) 4.285 6.063 ( 3.806 1.970 0.000) 4.285 6.374 ( -6.691 1.151 0.000) 6.789 6.374 ( 6.691 1.151 0.000) 6.789 7.334 ( -8.952 1.536 0.000) 9.083 7.334 ( 8.952 1.536 0.000) 9.083 7.864 ( -6.773 -5.945 0.000) 9.012 7.864 ( 6.773 -5.945 0.000) 9.012 8.968 ( -2.641 -3.550 0.000) 4.424 8.968 ( 2.641 -3.550 0.000) 4.424 9.193 ( -3.888 3.395 0.000) 5.162 9.193 ( 3.888 3.395 0.000) 5.162 9.767 ( -12.725 1.442 0.000) 12.806 9.767 ( 12.725 1.442 0.000) 12.806 9.942 ( -9.290 -0.379 0.000) 9.298 9.942 ( 9.290 -0.379 0.000) 9.298 12.220 ( -0.532 -1.075 0.000) 1.200 12.220 ( 0.532 -1.075 0.000) 1.200 12.449 ( -6.120 8.173 0.000) 10.211 12.449 ( 6.120 8.173 0.000) 10.211 12.687 ( -2.506 1.625 0.000) 2.987 12.687 ( 2.506 1.625 0.000) 2.987 12.853 ( -9.985 -2.181 0.000) 10.221 12.853 ( 9.985 -2.181 0.000) 10.221 13.424 ( -0.998 0.813 0.000) 1.288 13.424 ( 0.998 0.813 0.000) 1.288 13.530 ( -0.324 -1.432 0.000) 1.468 13.530 ( 0.324 -1.432 0.000) 1.468 20.666 ( -0.745 5.361 0.000) 5.412 20.666 ( 0.745 5.361 0.000) 5.412 21.127 ( -6.955 -3.235 0.000) 7.670 21.127 ( 6.955 -3.235 0.000) 7.670 22.102 ( -0.884 -0.058 0.000) 0.886 22.102 ( 0.884 -0.058 0.000) 0.886 22.146 ( -0.330 0.057 0.000) 0.335 22.146 ( 0.330 0.057 0.000) 0.335 22.349 ( -3.223 -5.267 0.000) 6.175 22.349 ( 3.223 -5.267 0.000) 6.175 22.722 ( -0.346 -0.236 0.000) 0.418 22.722 ( 0.346 -0.236 0.000) 0.418 23.111 ( -3.313 2.830 0.000) 4.357 23.111 ( 3.313 2.830 0.000) 4.357 23.414 ( -2.681 -0.153 0.000) 2.685 23.414 ( 2.681 -0.153 0.000) 2.685 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 10.258 0.000) 10.258 0.668 ( 0.000 12.843 0.000) 12.843 0.707 ( 0.000 -3.909 0.000) 3.909 0.876 ( 0.000 2.472 0.000) 2.472 0.889 ( 0.000 0.114 0.000) 0.114 0.893 ( 0.000 -5.495 0.000) 5.495 0.898 ( 0.000 -0.305 0.000) 0.305 0.952 ( 0.000 -4.588 0.000) 4.588 0.969 ( 0.000 3.269 0.000) 3.269 1.039 ( 0.000 -2.478 0.000) 2.478 1.153 ( 0.000 4.502 0.000) 4.502 1.239 ( 0.000 -2.901 0.000) 2.901 1.565 ( 0.000 14.105 0.000) 14.105 1.580 ( 0.000 -1.275 0.000) 1.275 1.586 ( 0.000 -1.454 0.000) 1.454 1.882 ( 0.000 -12.550 0.000) 12.550 1.908 ( 0.000 9.682 0.000) 9.682 2.044 ( 0.000 -3.582 0.000) 3.582 2.081 ( 0.000 3.560 0.000) 3.560 2.162 ( 0.000 -4.013 0.000) 4.013 2.252 ( 0.000 -4.260 0.000) 4.260 2.253 ( 0.000 -4.408 0.000) 4.408 2.384 ( 0.000 4.855 0.000) 4.855 2.452 ( 0.000 -1.670 0.000) 1.670 2.457 ( 0.000 2.667 0.000) 2.667 2.524 ( 0.000 -3.385 0.000) 3.385 2.738 ( 0.000 0.816 0.000) 0.816 2.786 ( 0.000 -3.593 0.000) 3.593 2.871 ( 0.000 0.885 0.000) 0.885 2.893 ( 0.000 -0.227 0.000) 0.227 2.991 ( 0.000 2.820 0.000) 2.820 3.031 ( 0.000 -1.000 0.000) 1.000 3.275 ( 0.000 7.031 0.000) 7.031 3.436 ( 0.000 -7.418 0.000) 7.418 3.564 ( 0.000 3.970 0.000) 3.970 3.624 ( 0.000 -2.248 0.000) 2.248 3.924 ( 0.000 0.687 0.000) 0.687 3.943 ( 0.000 -1.020 0.000) 1.020 4.005 ( 0.000 1.041 0.000) 1.041 4.019 ( 0.000 -0.332 0.000) 0.332 4.062 ( 0.000 2.728 0.000) 2.728 4.080 ( 0.000 1.768 0.000) 1.768 4.246 ( 0.000 4.012 0.000) 4.012 4.342 ( 0.000 -4.514 0.000) 4.514 4.768 ( 0.000 0.702 0.000) 0.702 4.842 ( 0.000 -5.787 0.000) 5.787 5.123 ( 0.000 0.750 0.000) 0.750 5.133 ( 0.000 -0.264 0.000) 0.264 5.801 ( 0.000 3.400 0.000) 3.400 5.821 ( 0.000 0.488 0.000) 0.488 5.837 ( 0.000 -1.045 0.000) 1.045 5.864 ( 0.000 -2.483 0.000) 2.483 6.017 ( 0.000 0.900 0.000) 0.900 6.030 ( 0.000 -0.365 0.000) 0.365 6.446 ( 0.000 4.684 0.000) 4.684 6.527 ( 0.000 -2.985 0.000) 2.985 7.187 ( 0.000 7.969 0.000) 7.969 7.393 ( 0.000 -11.066 0.000) 11.066 8.094 ( 0.000 5.796 0.000) 5.796 8.209 ( 0.000 -5.025 0.000) 5.025 8.740 ( 0.000 -0.050 0.000) 0.050 8.755 ( 0.000 -1.516 0.000) 1.516 9.080 ( 0.000 0.571 0.000) 0.571 9.086 ( 0.000 -0.018 0.000) 0.018 9.383 ( 0.000 3.140 0.000) 3.140 9.435 ( 0.000 -1.733 0.000) 1.733 10.237 ( 0.000 -0.030 0.000) 0.030 10.237 ( 0.000 -0.075 0.000) 0.075 12.191 ( 0.000 -0.229 0.000) 0.229 12.200 ( 0.000 -1.185 0.000) 1.185 12.338 ( 0.000 6.099 0.000) 6.099 12.456 ( 0.000 -4.896 0.000) 4.896 12.676 ( 0.000 4.107 0.000) 4.107 12.743 ( 0.000 -2.132 0.000) 2.132 13.241 ( 0.000 0.645 0.000) 0.645 13.256 ( 0.000 -0.731 0.000) 0.731 13.432 ( 0.000 2.253 0.000) 2.253 13.478 ( 0.000 -1.816 0.000) 1.816 13.481 ( 0.000 0.550 0.000) 0.550 13.502 ( 0.000 -1.622 0.000) 1.622 20.739 ( 0.000 4.672 0.000) 4.672 20.833 ( 0.000 -3.838 0.000) 3.838 21.103 ( 0.000 8.054 0.000) 8.054 21.295 ( 0.000 -10.001 0.000) 10.001 22.081 ( 0.000 0.735 0.000) 0.735 22.099 ( 0.000 -0.952 0.000) 0.952 22.160 ( 0.000 0.162 0.000) 0.162 22.161 ( 0.000 0.053 0.000) 0.053 22.357 ( 0.000 -0.165 0.000) 0.165 22.365 ( 0.000 -1.631 0.000) 1.631 22.573 ( 0.000 3.004 0.000) 3.004 22.626 ( 0.000 -1.847 0.000) 1.847 23.158 ( 0.000 5.215 0.000) 5.215 23.215 ( 0.000 -0.421 0.000) 0.421 23.319 ( 0.000 -1.599 0.000) 1.599 23.320 ( 0.000 -1.644 0.000) 1.644 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -5.436 15.281 0.000) 16.219 0.614 ( 5.163 7.496 0.000) 9.102 0.726 ( 1.725 -3.156 0.000) 3.596 0.857 ( -1.642 2.695 0.000) 3.156 0.862 ( -3.156 -9.841 0.000) 10.334 0.887 ( -0.402 -0.118 0.000) 0.419 0.904 ( 0.624 0.864 0.000) 1.066 0.975 ( 2.456 -5.024 0.000) 5.592 1.016 ( 3.045 2.160 0.000) 3.733 1.079 ( 2.162 -4.174 0.000) 4.701 1.148 ( -0.571 3.976 0.000) 4.017 1.228 ( -1.137 -3.004 0.000) 3.212 1.572 ( -0.188 0.187 0.000) 0.265 1.597 ( 3.541 13.230 0.000) 13.695 1.601 ( 0.750 -2.165 0.000) 2.291 1.811 ( -3.401 1.178 0.000) 3.599 1.912 ( -1.218 -2.565 0.000) 2.839 2.021 ( -2.553 -5.162 0.000) 5.759 2.074 ( -0.692 2.966 0.000) 3.046 2.139 ( -2.311 -3.088 0.000) 3.857 2.230 ( -0.829 -2.211 0.000) 2.361 2.274 ( 1.383 -4.632 0.000) 4.834 2.426 ( 3.160 4.160 0.000) 5.225 2.459 ( 0.236 2.034 0.000) 2.047 2.483 ( 2.396 -1.254 0.000) 2.704 2.511 ( -1.069 -2.576 0.000) 2.789 2.743 ( -0.202 1.946 0.000) 1.957 2.794 ( 0.584 -3.133 0.000) 3.186 2.909 ( 3.400 1.046 0.000) 3.557 2.928 ( 3.650 -0.692 0.000) 3.715 3.005 ( 1.247 1.916 0.000) 2.286 3.033 ( 0.133 -0.624 0.000) 0.638 3.279 ( 0.329 6.801 0.000) 6.809 3.425 ( -1.233 -5.513 0.000) 5.649 3.584 ( 1.726 2.065 0.000) 2.691 3.631 ( 1.384 -2.340 0.000) 2.719 3.916 ( -0.684 0.737 0.000) 1.005 3.937 ( -0.681 -1.092 0.000) 1.287 3.961 ( -8.140 2.841 0.000) 8.622 4.008 ( 0.352 0.872 0.000) 0.941 4.013 ( -6.096 -1.076 0.000) 6.191 4.020 ( 0.112 -0.245 0.000) 0.269 4.294 ( 3.275 3.513 0.000) 4.802 4.359 ( 0.999 -2.302 0.000) 2.510 4.764 ( -0.274 -0.845 0.000) 0.888 4.774 ( -4.452 -0.818 0.000) 4.526 5.082 ( -4.385 0.763 0.000) 4.451 5.120 ( -1.701 -3.457 0.000) 3.853 5.832 ( 1.169 0.935 0.000) 1.497 5.856 ( 1.767 -1.372 0.000) 2.237 5.873 ( 6.689 3.417 0.000) 7.511 5.934 ( 6.294 -2.297 0.000) 6.700 6.004 ( -1.272 1.037 0.000) 1.641 6.021 ( -0.945 -0.540 0.000) 1.089 6.428 ( -1.698 5.131 0.000) 5.405 6.513 ( -1.595 -3.001 0.000) 3.399 7.210 ( 2.440 7.546 0.000) 7.930 7.403 ( 1.059 -10.322 0.000) 10.376 7.962 ( -10.984 4.692 0.000) 11.944 8.061 ( -11.235 -4.715 0.000) 12.184 8.772 ( 3.236 -0.096 0.000) 3.237 8.788 ( 3.303 -1.656 0.000) 3.694 9.249 ( 14.860 2.394 0.000) 15.052 9.306 ( 17.671 -3.205 0.000) 17.959 9.353 ( -3.020 3.025 0.000) 4.275 9.401 ( -3.498 -1.440 0.000) 3.783 10.180 ( -5.092 1.326 0.000) 5.261 10.206 ( -3.911 -1.055 0.000) 4.051 12.192 ( 0.143 -0.235 0.000) 0.275 12.201 ( 0.068 -1.124 0.000) 1.126 12.375 ( 3.797 6.163 0.000) 7.239 12.494 ( 3.915 -4.846 0.000) 6.230 12.682 ( 0.642 3.691 0.000) 3.746 12.740 ( -0.251 -1.740 0.000) 1.758 13.101 ( -12.430 5.453 0.000) 13.574 13.176 ( -7.952 -2.290 0.000) 8.275 13.434 ( 0.202 2.199 0.000) 2.208 13.474 ( -0.446 0.487 0.000) 0.661 13.482 ( 0.141 -1.651 0.000) 1.657 13.501 ( -0.152 -1.704 0.000) 1.711 20.746 ( 0.656 4.905 0.000) 4.949 20.836 ( 0.163 -2.831 0.000) 2.836 21.043 ( -4.448 8.568 0.000) 9.654 21.242 ( -5.073 -9.961 0.000) 11.179 22.084 ( 0.325 0.666 0.000) 0.741 22.100 ( 0.156 -0.878 0.000) 0.892 22.156 ( -0.330 0.236 0.000) 0.406 22.159 ( -0.240 -0.025 0.000) 0.241 22.296 ( -3.304 1.753 0.000) 3.740 22.357 ( -2.192 -4.106 0.000) 4.654 22.629 ( 4.087 1.168 0.000) 4.250 22.658 ( 2.648 -1.353 0.000) 2.974 23.148 ( -0.627 4.734 0.000) 4.775 23.219 ( -0.569 -2.101 0.000) 2.176 23.320 ( 1.912 1.673 0.000) 2.540 23.369 ( 2.900 -2.640 0.000) 3.921 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 1.974 8.648 0.000) 8.871 0.712 ( 4.223 2.694 0.000) 5.009 0.762 ( 1.732 -2.068 0.000) 2.698 0.777 ( -5.812 -11.319 0.000) 12.724 0.822 ( -1.694 2.010 0.000) 2.629 0.860 ( -2.142 -1.360 0.000) 2.537 0.948 ( 4.026 3.804 0.000) 5.539 1.033 ( 2.824 -3.446 0.000) 4.455 1.046 ( 0.409 -1.070 0.000) 1.145 1.083 ( -1.449 -4.881 0.000) 5.092 1.132 ( -0.803 2.199 0.000) 2.341 1.197 ( -2.137 -3.101 0.000) 3.766 1.575 ( 0.537 1.066 0.000) 1.193 1.606 ( -0.323 -1.468 0.000) 1.503 1.697 ( 6.356 8.451 0.000) 10.575 1.796 ( 1.505 1.625 0.000) 2.215 1.877 ( -2.266 -1.153 0.000) 2.542 1.947 ( -4.878 -4.672 0.000) 6.754 2.058 ( -0.775 1.577 0.000) 1.757 2.087 ( -2.635 -1.139 0.000) 2.870 2.240 ( 1.541 0.326 0.000) 1.575 2.289 ( -0.019 -3.363 0.000) 3.363 2.466 ( 0.498 0.705 0.000) 0.863 2.481 ( 2.549 3.274 0.000) 4.149 2.492 ( -0.879 -1.468 0.000) 1.711 2.522 ( 1.292 -0.302 0.000) 1.327 2.733 ( -0.189 3.633 0.000) 3.638 2.788 ( -1.353 -1.127 0.000) 1.761 2.980 ( 3.581 1.059 0.000) 3.734 3.005 ( 3.381 -2.327 0.000) 4.104 3.028 ( 0.935 0.786 0.000) 1.221 3.036 ( 0.240 0.020 0.000) 0.241 3.286 ( 0.675 6.018 0.000) 6.056 3.383 ( -3.165 -1.297 0.000) 3.420 3.620 ( 2.434 0.480 0.000) 2.481 3.693 ( 4.576 -4.139 0.000) 6.170 3.804 ( -7.562 2.140 0.000) 7.859 3.892 ( -6.069 -4.247 0.000) 7.407 3.904 ( -0.450 0.441 0.000) 0.630 3.919 ( -1.034 -0.884 0.000) 1.361 4.017 ( 0.455 0.510 0.000) 0.683 4.023 ( 0.135 -0.049 0.000) 0.144 4.340 ( 1.454 1.919 0.000) 2.408 4.366 ( -0.277 -0.218 0.000) 0.352 4.729 ( -0.172 0.757 0.000) 0.776 4.761 ( -0.150 -2.557 0.000) 2.561 5.005 ( -2.883 1.673 0.000) 3.333 5.057 ( -4.156 -3.356 0.000) 5.342 5.865 ( 2.217 1.413 0.000) 2.629 5.896 ( 2.166 -1.491 0.000) 2.629 5.972 ( -1.944 1.221 0.000) 2.295 5.995 ( -1.741 -0.923 0.000) 1.971 6.011 ( 6.792 2.723 0.000) 7.318 6.055 ( 5.329 -1.424 0.000) 5.516 6.393 ( -1.582 4.457 0.000) 4.730 6.462 ( -3.590 -2.274 0.000) 4.250 7.279 ( 4.645 6.017 0.000) 7.601 7.421 ( 0.006 -6.668 0.000) 6.668 7.776 ( -6.738 2.463 0.000) 7.174 7.867 ( -8.589 -5.935 0.000) 10.440 8.852 ( 4.551 -0.424 0.000) 4.571 8.867 ( 4.280 -1.948 0.000) 4.703 9.282 ( -3.837 2.670 0.000) 4.675 9.315 ( -4.970 -0.482 0.000) 4.993 9.551 ( 15.505 3.433 0.000) 15.880 9.629 ( 15.075 -3.988 0.000) 15.594 10.049 ( -8.528 2.494 0.000) 8.886 10.093 ( -7.809 -1.537 0.000) 7.959 12.196 ( 0.226 -0.333 0.000) 0.403 12.202 ( -0.020 -0.908 0.000) 0.909 12.477 ( 6.777 6.822 0.000) 9.616 12.602 ( 7.333 -4.826 0.000) 8.779 12.698 ( 0.998 2.533 0.000) 2.722 12.732 ( -0.603 -0.633 0.000) 0.875 12.850 ( -12.567 8.918 0.000) 15.410 12.986 ( -11.134 -4.420 0.000) 11.980 13.440 ( 0.427 2.016 0.000) 2.061 13.463 ( -0.666 1.263 0.000) 1.428 13.486 ( 0.254 -2.117 0.000) 2.132 13.497 ( -0.271 -1.902 0.000) 1.921 20.765 ( 1.349 5.482 0.000) 5.645 20.827 ( -1.241 2.323 0.000) 2.634 20.995 ( 0.033 2.303 0.000) 2.303 21.132 ( -5.821 -8.138 0.000) 10.005 22.092 ( 0.502 0.434 0.000) 0.664 22.103 ( 0.074 -0.594 0.000) 0.599 22.149 ( -0.302 0.242 0.000) 0.387 22.153 ( -0.363 -0.083 0.000) 0.372 22.254 ( -0.941 0.220 0.000) 0.966 22.304 ( -2.862 -4.305 0.000) 5.170 22.691 ( 2.240 0.089 0.000) 2.242 22.702 ( 1.585 -0.738 0.000) 1.749 23.143 ( 0.268 3.423 0.000) 3.433 23.191 ( -1.893 -1.076 0.000) 2.178 23.372 ( 2.819 1.693 0.000) 3.289 23.410 ( 1.199 -1.830 0.000) 2.188 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -7.240 -4.391 0.000) 8.467 0.647 ( 7.240 -4.391 0.000) 8.467 0.768 ( -1.658 0.694 0.000) 1.797 0.768 ( 1.658 0.694 0.000) 1.797 0.818 ( -1.775 -1.018 0.000) 2.046 0.818 ( 1.775 -1.018 0.000) 2.046 1.030 ( -3.381 2.676 0.000) 4.312 1.030 ( 3.381 2.676 0.000) 4.312 1.054 ( -0.952 -3.990 0.000) 4.102 1.054 ( 0.952 -3.990 0.000) 4.102 1.149 ( -2.550 -2.635 0.000) 3.667 1.149 ( 2.550 -2.635 0.000) 3.667 1.591 ( -1.001 0.271 0.000) 1.037 1.591 ( 1.001 0.271 0.000) 1.037 1.809 ( -4.336 1.114 0.000) 4.477 1.809 ( 4.336 1.114 0.000) 4.477 1.856 ( -3.587 0.767 0.000) 3.668 1.856 ( 3.587 0.767 0.000) 3.668 2.054 ( -0.643 0.273 0.000) 0.698 2.054 ( 0.643 0.273 0.000) 0.698 2.273 ( -1.540 -0.867 0.000) 1.767 2.273 ( 1.540 -0.867 0.000) 1.767 2.477 ( -0.647 -0.509 0.000) 0.823 2.477 ( 0.647 -0.509 0.000) 0.823 2.520 ( -1.392 1.732 0.000) 2.222 2.520 ( 1.392 1.732 0.000) 2.222 2.752 ( -1.990 2.077 0.000) 2.876 2.752 ( 1.990 2.077 0.000) 2.876 3.029 ( -1.045 -1.139 0.000) 1.546 3.029 ( 1.045 -1.139 0.000) 1.546 3.038 ( -0.171 0.380 0.000) 0.417 3.038 ( 0.171 0.380 0.000) 0.417 3.319 ( -2.935 3.089 0.000) 4.261 3.319 ( 2.935 3.089 0.000) 4.261 3.687 ( -4.706 0.576 0.000) 4.741 3.687 ( 4.706 0.576 0.000) 4.741 3.787 ( -5.078 -4.993 0.000) 7.121 3.787 ( 5.078 -4.993 0.000) 7.121 3.904 ( -0.451 -0.264 0.000) 0.522 3.904 ( 0.451 -0.264 0.000) 0.522 4.023 ( -0.163 0.195 0.000) 0.254 4.023 ( 0.163 0.195 0.000) 0.254 4.356 ( -0.581 0.598 0.000) 0.833 4.356 ( 0.581 0.598 0.000) 0.833 4.747 ( -1.334 -1.015 0.000) 1.676 4.747 ( 1.334 -1.015 0.000) 1.676 4.993 ( -1.786 -0.386 0.000) 1.827 4.993 ( 1.786 -0.386 0.000) 1.827 5.908 ( -1.775 0.951 0.000) 2.013 5.908 ( 1.775 0.951 0.000) 2.013 5.960 ( -1.512 -0.802 0.000) 1.712 5.960 ( 1.512 -0.802 0.000) 1.712 6.099 ( -1.483 1.036 0.000) 1.808 6.099 ( 1.483 1.036 0.000) 1.808 6.396 ( -2.410 0.685 0.000) 2.506 6.396 ( 2.410 0.685 0.000) 2.506 7.374 ( -4.641 1.679 0.000) 4.936 7.374 ( 4.641 1.679 0.000) 4.936 7.747 ( -3.371 -3.903 0.000) 5.157 7.747 ( 3.371 -3.903 0.000) 5.157 8.912 ( -0.613 -1.494 0.000) 1.615 8.912 ( 0.613 -1.494 0.000) 1.615 9.246 ( -1.089 1.398 0.000) 1.772 9.246 ( 1.089 1.398 0.000) 1.772 9.795 ( -6.250 0.868 0.000) 6.310 9.795 ( 6.250 0.868 0.000) 6.310 9.934 ( -5.205 -0.286 0.000) 5.213 9.934 ( 5.205 -0.286 0.000) 5.213 12.200 ( -0.169 -0.590 0.000) 0.614 12.200 ( 0.169 -0.590 0.000) 0.614 12.631 ( -9.179 8.019 0.000) 12.189 12.631 ( 9.179 8.019 0.000) 12.189 12.717 ( -0.941 0.936 0.000) 1.327 12.717 ( 0.941 0.936 0.000) 1.327 12.779 ( -9.808 -4.841 0.000) 10.938 12.779 ( 9.808 -4.841 0.000) 10.938 13.450 ( -0.624 1.696 0.000) 1.807 13.450 ( 0.624 1.696 0.000) 1.807 13.491 ( -0.304 -2.084 0.000) 2.106 13.491 ( 0.304 -2.084 0.000) 2.106 20.796 ( -1.805 5.602 0.000) 5.886 20.796 ( 1.805 5.602 0.000) 5.886 21.037 ( -3.923 -4.476 0.000) 5.952 21.037 ( 3.923 -4.476 0.000) 5.952 22.101 ( -0.332 -0.034 0.000) 0.334 22.101 ( 0.332 -0.034 0.000) 0.334 22.148 ( -0.129 0.033 0.000) 0.133 22.148 ( 0.129 0.033 0.000) 0.133 22.260 ( -1.486 -2.437 0.000) 2.854 22.260 ( 1.486 -2.437 0.000) 2.854 22.714 ( -0.281 -0.299 0.000) 0.410 22.714 ( 0.281 -0.299 0.000) 0.410 23.159 ( -1.342 1.307 0.000) 1.874 23.159 ( 1.342 1.307 0.000) 1.874 23.411 ( -1.115 -0.084 0.000) 1.118 23.411 ( 1.115 -0.084 0.000) 1.118 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 0.000 0.000 16.174) 16.174 0.333 ( 0.000 0.000 17.232) 17.232 0.876 ( 0.000 0.000 8.331) 8.331 0.915 ( 0.000 0.000 24.731) 24.731 0.922 ( 0.000 0.000 7.012) 7.012 0.944 ( 0.000 0.000 5.184) 5.184 0.992 ( 0.000 0.000 22.965) 22.965 1.137 ( 0.000 0.000 1.622) 1.622 1.145 ( 0.000 0.000 11.069) 11.069 1.232 ( 0.000 0.000 10.975) 10.975 1.249 ( 0.000 0.000 2.364) 2.364 1.356 ( 0.000 0.000 8.465) 8.465 1.406 ( 0.000 0.000 1.655) 1.655 1.602 ( 0.000 0.000 2.470) 2.470 1.664 ( 0.000 0.000 3.066) 3.066 1.726 ( 0.000 0.000 6.204) 6.204 1.932 ( 0.000 0.000 -9.705) 9.705 1.983 ( 0.000 0.000 -0.948) 0.948 2.142 ( 0.000 0.000 -1.116) 1.116 2.219 ( 0.000 0.000 4.850) 4.850 2.296 ( 0.000 0.000 1.990) 1.990 2.400 ( 0.000 0.000 -3.137) 3.137 2.446 ( 0.000 0.000 -5.951) 5.951 2.456 ( 0.000 0.000 -0.598) 0.598 2.470 ( 0.000 0.000 3.326) 3.326 2.571 ( 0.000 0.000 -3.562) 3.562 2.634 ( 0.000 0.000 6.554) 6.554 2.820 ( 0.000 0.000 -0.205) 0.205 2.888 ( 0.000 0.000 1.869) 1.869 2.977 ( 0.000 0.000 3.176) 3.176 3.116 ( 0.000 0.000 2.853) 2.853 3.118 ( 0.000 0.000 5.055) 5.055 3.135 ( 0.000 0.000 6.367) 6.367 3.378 ( 0.000 0.000 -0.312) 0.312 3.381 ( 0.000 0.000 0.420) 0.420 3.703 ( 0.000 0.000 -2.014) 2.014 3.767 ( 0.000 0.000 1.013) 1.013 3.834 ( 0.000 0.000 -5.088) 5.088 4.006 ( 0.000 0.000 4.269) 4.269 4.021 ( 0.000 0.000 4.494) 4.494 4.111 ( 0.000 0.000 -0.362) 0.362 4.124 ( 0.000 0.000 1.785) 1.785 4.197 ( 0.000 0.000 5.986) 5.986 4.411 ( 0.000 0.000 -2.791) 2.791 4.559 ( 0.000 0.000 0.904) 0.904 4.874 ( 0.000 0.000 2.066) 2.066 5.046 ( 0.000 0.000 -2.081) 2.081 5.083 ( 0.000 0.000 -2.422) 2.422 5.648 ( 0.000 0.000 -5.776) 5.776 5.796 ( 0.000 0.000 -12.331) 12.331 5.812 ( 0.000 0.000 -0.407) 0.407 5.872 ( 0.000 0.000 -1.221) 1.221 6.014 ( 0.000 0.000 -1.897) 1.897 6.172 ( 0.000 0.000 0.685) 0.685 6.509 ( 0.000 0.000 -7.504) 7.504 6.608 ( 0.000 0.000 6.067) 6.067 7.017 ( 0.000 0.000 -1.894) 1.894 7.696 ( 0.000 0.000 -5.101) 5.101 7.888 ( 0.000 0.000 0.034) 0.034 8.316 ( 0.000 0.000 -0.879) 0.879 8.785 ( 0.000 0.000 2.302) 2.302 8.834 ( 0.000 0.000 0.989) 0.989 9.046 ( 0.000 0.000 -1.030) 1.030 9.069 ( 0.000 0.000 -0.783) 0.783 9.321 ( 0.000 0.000 2.996) 2.996 9.547 ( 0.000 0.000 8.071) 8.071 10.141 ( 0.000 0.000 -1.063) 1.063 10.236 ( 0.000 0.000 -0.478) 0.478 12.150 ( 0.000 0.000 -1.516) 1.516 12.234 ( 0.000 0.000 -2.949) 2.949 12.272 ( 0.000 0.000 5.095) 5.095 12.298 ( 0.000 0.000 -2.527) 2.527 12.496 ( 0.000 0.000 -3.222) 3.222 12.585 ( 0.000 0.000 0.338) 0.338 12.747 ( 0.000 0.000 -1.843) 1.843 13.271 ( 0.000 0.000 -0.289) 0.289 13.449 ( 0.000 0.000 6.293) 6.293 13.459 ( 0.000 0.000 -1.604) 1.604 13.606 ( 0.000 0.000 4.700) 4.700 14.673 ( 0.000 0.000 0.253) 0.253 20.622 ( 0.000 0.000 2.340) 2.340 20.644 ( 0.000 0.000 2.047) 2.047 20.879 ( 0.000 0.000 -1.437) 1.437 20.914 ( 0.000 0.000 -1.774) 1.774 21.591 ( 0.000 0.000 -0.471) 0.471 22.096 ( 0.000 0.000 -3.543) 3.543 22.125 ( 0.000 0.000 5.568) 5.568 22.193 ( 0.000 0.000 3.375) 3.375 22.466 ( 0.000 0.000 -1.484) 1.484 22.506 ( 0.000 0.000 0.188) 0.188 22.680 ( 0.000 0.000 -1.212) 1.212 22.889 ( 0.000 0.000 -2.810) 2.810 23.208 ( 0.000 0.000 -0.538) 0.538 23.289 ( 0.000 0.000 -8.581) 8.581 23.318 ( 0.000 0.000 -2.708) 2.708 23.413 ( 0.000 0.000 1.294) 1.294 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 12.086 0.000 10.976) 16.326 0.479 ( 12.683 0.000 9.230) 15.686 0.882 ( 0.804 0.000 7.510) 7.553 0.915 ( -0.594 0.000 6.966) 6.992 0.924 ( -0.347 0.000 8.786) 8.793 0.941 ( -0.330 0.000 4.658) 4.670 1.048 ( 6.176 0.000 29.678) 30.314 1.060 ( -2.589 0.000 3.053) 4.003 1.192 ( 1.627 0.000 10.283) 10.411 1.252 ( 1.848 0.000 10.548) 10.709 1.314 ( 2.680 0.000 4.712) 5.421 1.389 ( -1.355 0.000 2.531) 2.870 1.421 ( 8.122 0.000 5.265) 9.679 1.489 ( -6.510 0.000 0.908) 6.573 1.643 ( -1.130 0.000 2.550) 2.789 1.707 ( -2.286 0.000 5.073) 5.564 1.974 ( 0.369 0.000 -4.684) 4.699 2.046 ( 3.424 0.000 0.241) 3.432 2.103 ( -6.274 0.000 -6.471) 9.013 2.242 ( -1.011 0.000 2.554) 2.747 2.326 ( 5.270 0.000 -1.377) 5.447 2.397 ( -0.244 0.000 -1.460) 1.480 2.419 ( -2.149 0.000 -0.195) 2.158 2.428 ( -0.776 0.000 -1.022) 1.283 2.487 ( 1.098 0.000 3.697) 3.856 2.605 ( 0.270 0.000 0.391) 0.476 2.644 ( -0.977 0.000 4.003) 4.120 2.817 ( 0.931 0.000 0.394) 1.010 2.826 ( -5.428 0.000 1.941) 5.765 2.985 ( 1.128 0.000 2.073) 2.360 3.097 ( -1.253 0.000 3.923) 4.118 3.135 ( -0.707 0.000 3.659) 3.726 3.195 ( 4.717 0.000 3.050) 5.617 3.369 ( -0.966 0.000 -0.187) 0.984 3.554 ( 12.036 0.000 -8.794) 14.907 3.706 ( 0.191 0.000 -1.758) 1.768 3.777 ( 1.727 0.000 0.583) 1.823 3.838 ( 0.297 0.000 -4.502) 4.512 3.988 ( -3.109 0.000 3.768) 4.886 4.001 ( -0.275 0.000 3.549) 3.559 4.097 ( -1.527 0.000 4.779) 5.017 4.131 ( 1.011 0.000 3.037) 3.201 4.194 ( 0.336 0.000 2.601) 2.623 4.388 ( -2.034 0.000 -3.182) 3.777 4.594 ( 3.661 0.000 0.553) 3.703 4.880 ( 0.655 0.000 1.753) 1.872 4.955 ( -3.646 0.000 -3.616) 5.135 5.191 ( 0.596 0.000 -7.361) 7.385 5.708 ( 4.360 0.000 -7.082) 8.316 5.786 ( 3.060 0.000 -9.488) 9.969 5.813 ( 0.034 0.000 -1.261) 1.261 5.873 ( 0.129 0.000 -1.853) 1.857 6.009 ( -0.939 0.000 -1.285) 1.591 6.174 ( 0.310 0.000 2.124) 2.146 6.451 ( -8.854 0.000 15.884) 18.185 6.492 ( -2.021 0.000 -7.516) 7.783 7.050 ( 3.452 0.000 -1.817) 3.901 7.707 ( 1.417 0.000 -4.978) 5.175 7.764 ( -11.410 0.000 -0.245) 11.413 8.219 ( -7.569 0.000 -2.937) 8.119 8.820 ( 3.584 0.000 2.217) 4.214 8.884 ( 5.130 0.000 1.742) 5.417 9.166 ( 11.942 0.000 -1.650) 12.055 9.281 ( -2.246 0.000 2.844) 3.624 9.391 ( 18.812 0.000 -9.679) 21.156 9.501 ( -4.613 0.000 7.775) 9.041 10.099 ( -4.544 0.000 -1.002) 4.653 10.194 ( -4.286 0.000 -0.596) 4.327 12.193 ( 2.813 0.000 -4.032) 4.916 12.233 ( -0.111 0.000 -2.618) 2.621 12.271 ( 0.319 0.000 2.533) 2.553 12.299 ( 0.064 0.000 -2.728) 2.729 12.513 ( 1.704 0.000 -2.958) 3.414 12.631 ( 4.657 0.000 1.452) 4.878 12.731 ( -1.612 0.000 -2.088) 2.638 13.234 ( -4.237 0.000 1.325) 4.439 13.429 ( -1.371 0.000 4.262) 4.477 13.455 ( -0.476 0.000 -1.458) 1.534 13.616 ( 0.932 0.000 5.802) 5.877 14.202 ( -28.085 0.000 28.357) 39.911 20.621 ( -0.028 0.000 2.286) 2.286 20.640 ( -0.235 0.000 1.929) 1.943 20.937 ( 2.408 0.000 -1.990) 3.124 21.162 ( 10.469 0.000 -20.271) 22.815 21.706 ( 11.943 0.000 -6.691) 13.690 22.092 ( -0.534 0.000 -4.080) 4.114 22.131 ( 0.622 0.000 5.570) 5.605 22.190 ( -0.270 0.000 3.551) 3.562 22.500 ( -0.415 0.000 0.893) 0.985 22.504 ( 3.261 0.000 -0.854) 3.371 22.686 ( 0.528 0.000 -1.362) 1.460 22.878 ( -1.947 0.000 0.681) 2.063 23.116 ( -12.745 0.000 6.949) 14.516 23.208 ( -5.264 0.000 -5.444) 7.573 23.271 ( -1.444 0.000 2.134) 2.577 23.367 ( 2.091 0.000 -5.552) 5.933 ======================= Grid point 37 (15/60) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 10.999 0.000 4.382) 11.840 0.722 ( 11.315 0.000 2.586) 11.607 0.903 ( 1.350 0.000 6.943) 7.073 0.906 ( -0.122 0.000 7.885) 7.886 0.909 ( -0.609 0.000 7.116) 7.142 0.933 ( -0.410 0.000 3.263) 3.289 1.049 ( 0.845 0.000 3.743) 3.838 1.130 ( -0.376 0.000 12.523) 12.529 1.219 ( 1.121 0.000 9.927) 9.990 1.289 ( 1.807 0.000 8.852) 9.035 1.343 ( 0.964 0.000 7.943) 8.001 1.344 ( -4.740 0.000 -2.878) 5.546 1.430 ( 2.057 0.000 7.487) 7.765 1.568 ( -0.547 0.000 -1.452) 1.551 1.660 ( 4.405 0.000 7.628) 8.809 1.667 ( 4.632 0.000 2.424) 5.228 1.951 ( -3.150 0.000 -2.204) 3.845 1.954 ( -7.228 0.000 -4.046) 8.284 2.098 ( 2.658 0.000 6.991) 7.479 2.281 ( 2.663 0.000 5.124) 5.775 2.337 ( -5.353 0.000 7.990) 9.618 2.359 ( 0.458 0.000 -0.817) 0.937 2.397 ( -0.397 0.000 -2.246) 2.281 2.454 ( 1.772 0.000 -1.364) 2.236 2.489 ( -1.764 0.000 2.655) 3.188 2.559 ( -3.561 0.000 3.300) 4.855 2.608 ( -0.689 0.000 3.327) 3.397 2.720 ( -5.097 0.000 1.195) 5.235 2.872 ( 4.447 0.000 0.125) 4.449 3.016 ( 1.159 0.000 -0.922) 1.481 3.078 ( -0.665 0.000 3.983) 4.038 3.093 ( -3.285 0.000 2.713) 4.260 3.274 ( 3.639 0.000 1.552) 3.956 3.354 ( -0.740 0.000 -0.785) 1.078 3.678 ( 1.919 0.000 -3.168) 3.704 3.705 ( -0.388 0.000 -1.240) 1.299 3.842 ( 0.193 0.000 -3.206) 3.212 3.846 ( 3.163 0.000 -2.148) 3.824 3.946 ( 0.593 0.000 3.055) 3.112 4.007 ( 0.922 0.000 3.117) 3.250 4.076 ( -1.001 0.000 4.933) 5.034 4.109 ( -2.796 0.000 6.180) 6.783 4.233 ( 3.064 0.000 -2.440) 3.917 4.342 ( -2.639 0.000 -3.795) 4.622 4.691 ( 6.212 0.000 -0.315) 6.220 4.892 ( -3.386 0.000 -2.147) 4.009 4.902 ( 1.850 0.000 0.753) 1.997 5.098 ( -7.769 0.000 -5.588) 9.570 5.743 ( 1.439 0.000 -10.263) 10.363 5.805 ( -1.091 0.000 -5.790) 5.892 5.883 ( 1.162 0.000 -0.680) 1.347 5.945 ( 4.499 0.000 -3.107) 5.467 5.994 ( 4.397 0.000 -2.921) 5.279 6.184 ( 0.410 0.000 4.802) 4.819 6.352 ( -2.464 0.000 11.859) 12.113 6.425 ( -4.847 0.000 -6.746) 8.307 7.147 ( 6.766 0.000 -1.559) 6.943 7.524 ( -12.596 0.000 -0.592) 12.610 7.762 ( 4.611 0.000 -4.780) 6.641 8.054 ( -9.305 0.000 -4.504) 10.338 8.915 ( 6.213 0.000 2.018) 6.532 9.019 ( 8.642 0.000 3.588) 9.357 9.176 ( -6.146 0.000 2.099) 6.495 9.373 ( -8.268 0.000 7.080) 10.885 9.457 ( 15.572 0.000 -0.762) 15.590 9.697 ( 13.205 0.000 -6.044) 14.522 9.965 ( -9.524 0.000 -0.805) 9.557 10.081 ( -7.400 0.000 -1.182) 7.493 12.221 ( 0.420 0.000 -1.317) 1.382 12.230 ( -0.221 0.000 -1.826) 1.839 12.289 ( 1.130 0.000 -3.078) 3.279 12.301 ( 0.158 0.000 -3.238) 3.242 12.559 ( 3.059 0.000 -2.953) 4.252 12.687 ( -2.946 0.000 -2.630) 3.949 12.753 ( 8.002 0.000 3.303) 8.656 13.106 ( -8.707 0.000 3.673) 9.450 13.417 ( 0.097 0.000 1.437) 1.440 13.442 ( -0.790 0.000 -0.926) 1.217 13.642 ( 1.985 0.000 8.527) 8.755 13.843 ( -11.363 0.000 22.816) 25.490 20.622 ( 0.171 0.000 2.166) 2.173 20.635 ( -0.354 0.000 1.952) 1.984 21.002 ( 4.334 0.000 -2.899) 5.215 21.190 ( -3.627 0.000 -10.895) 11.483 21.916 ( 8.256 0.000 -11.665) 14.291 22.073 ( -1.557 0.000 -5.818) 6.022 22.147 ( 1.043 0.000 5.476) 5.575 22.182 ( -0.588 0.000 4.128) 4.170 22.498 ( 0.312 0.000 3.103) 3.119 22.544 ( 0.029 0.000 4.223) 4.223 22.697 ( 0.701 0.000 -1.333) 1.506 22.782 ( -5.782 0.000 6.550) 8.737 22.995 ( -0.106 0.000 -2.575) 2.577 23.110 ( -4.814 0.000 -4.552) 6.625 23.302 ( 2.885 0.000 -2.847) 4.053 23.384 ( -0.317 0.000 -5.755) 5.764 ======================= Grid point 38 (16/60) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -0.724 0.000 -2.056) 2.180 0.831 ( 0.724 0.000 -2.056) 2.180 0.912 ( -0.293 0.000 6.816) 6.823 0.912 ( 0.293 0.000 6.816) 6.823 0.932 ( -0.315 0.000 8.894) 8.900 0.932 ( 0.315 0.000 8.894) 8.900 1.074 ( -2.478 0.000 7.623) 8.016 1.074 ( 2.478 0.000 7.623) 8.016 1.249 ( -2.907 0.000 2.938) 4.133 1.249 ( 2.907 0.000 2.938) 4.133 1.341 ( -1.655 0.000 9.575) 9.717 1.341 ( 1.655 0.000 9.575) 9.717 1.476 ( -3.540 0.000 -4.564) 5.776 1.476 ( 3.540 0.000 -4.564) 5.776 1.794 ( -3.979 0.000 6.008) 7.206 1.794 ( 3.979 0.000 6.008) 7.206 1.853 ( -3.808 0.000 0.373) 3.826 1.853 ( 3.808 0.000 0.373) 3.826 2.178 ( -6.513 0.000 13.454) 14.947 2.178 ( 6.513 0.000 13.454) 14.947 2.372 ( -0.562 0.000 -0.349) 0.662 2.372 ( 0.562 0.000 -0.349) 0.662 2.399 ( -3.673 0.000 0.881) 3.777 2.399 ( 3.673 0.000 0.881) 3.777 2.505 ( -2.223 0.000 0.159) 2.228 2.505 ( 2.223 0.000 0.159) 2.228 2.639 ( -3.274 0.000 2.316) 4.010 2.639 ( 3.274 0.000 2.316) 4.010 2.970 ( -5.229 0.000 -1.338) 5.397 2.970 ( 5.229 0.000 -1.338) 5.397 3.069 ( -0.413 0.000 4.048) 4.069 3.069 ( 0.413 0.000 4.048) 4.069 3.329 ( -2.059 0.000 -0.278) 2.077 3.329 ( 2.059 0.000 -0.278) 2.077 3.695 ( -0.562 0.000 -1.073) 1.211 3.695 ( 0.562 0.000 -1.073) 1.211 3.851 ( -0.776 0.000 -2.171) 2.306 3.851 ( 0.776 0.000 -2.171) 2.306 4.008 ( -2.701 0.000 3.797) 4.660 4.008 ( 2.701 0.000 3.797) 4.660 4.061 ( -0.431 0.000 4.094) 4.117 4.061 ( 0.431 0.000 4.094) 4.117 4.290 ( -2.839 0.000 -3.598) 4.583 4.290 ( 2.839 0.000 -3.598) 4.583 4.811 ( -5.550 0.000 -0.897) 5.622 4.811 ( 5.550 0.000 -0.897) 5.622 4.964 ( -5.212 0.000 -1.940) 5.561 4.964 ( 5.212 0.000 -1.940) 5.561 5.775 ( -1.827 0.000 -9.685) 9.856 5.775 ( 1.827 0.000 -9.685) 9.856 5.917 ( -2.312 0.000 0.284) 2.329 5.917 ( 2.312 0.000 0.284) 2.329 6.150 ( -5.629 0.000 0.606) 5.661 6.150 ( 5.629 0.000 0.606) 5.661 6.343 ( -2.125 0.000 1.368) 2.528 6.343 ( 2.125 0.000 1.368) 2.528 7.307 ( -9.966 0.000 -1.110) 10.028 7.307 ( 9.966 0.000 -1.110) 10.028 7.884 ( -8.026 0.000 -4.701) 9.302 7.884 ( 8.026 0.000 -4.701) 9.302 9.046 ( -7.177 0.000 1.939) 7.435 9.046 ( 7.177 0.000 1.939) 7.435 9.198 ( -9.725 0.000 5.611) 11.227 9.198 ( 9.725 0.000 5.611) 11.227 9.741 ( -13.694 0.000 -0.698) 13.712 9.741 ( 13.694 0.000 -0.698) 13.712 9.915 ( -9.972 0.000 -2.681) 10.326 9.915 ( 9.972 0.000 -2.681) 10.326 12.226 ( -0.207 0.000 -1.058) 1.078 12.226 ( 0.207 0.000 -1.058) 1.078 12.302 ( -0.195 0.000 -3.776) 3.781 12.302 ( 0.195 0.000 -3.776) 3.781 12.624 ( -3.568 0.000 -3.016) 4.672 12.624 ( 3.568 0.000 -3.016) 4.672 12.925 ( -9.722 0.000 4.206) 10.593 12.925 ( 9.722 0.000 4.206) 10.593 13.427 ( -0.784 0.000 0.017) 0.784 13.427 ( 0.784 0.000 0.017) 0.784 13.701 ( -4.645 0.000 13.807) 14.568 13.701 ( 4.645 0.000 13.807) 14.568 20.627 ( -0.353 0.000 2.044) 2.074 20.627 ( 0.353 0.000 2.044) 2.074 21.097 ( -5.367 0.000 -5.338) 7.569 21.097 ( 5.367 0.000 -5.338) 7.569 22.025 ( -3.728 0.000 -8.764) 9.524 22.025 ( 3.728 0.000 -8.764) 9.524 22.167 ( -0.975 0.000 4.965) 5.060 22.167 ( 0.975 0.000 4.965) 5.060 22.517 ( -1.750 0.000 6.465) 6.698 22.517 ( 1.750 0.000 6.465) 6.698 22.717 ( -1.641 0.000 -0.077) 1.643 22.717 ( 1.641 0.000 -0.077) 1.643 23.032 ( -3.231 0.000 -4.130) 5.244 23.032 ( 3.231 0.000 -4.130) 5.244 23.356 ( -2.417 0.000 -4.987) 5.542 23.356 ( 2.417 0.000 -4.987) 5.542 ======================= Grid point 42 (17/60) ======================= q-point: ( 0.00 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 0.000 9.993 8.954) 13.418 0.537 ( 0.000 13.689 9.527) 16.678 0.871 ( 0.000 -0.301 8.209) 8.214 0.892 ( 0.000 -0.447 14.536) 14.543 0.926 ( 0.000 -1.025 5.104) 5.206 0.946 ( 0.000 0.027 4.859) 4.859 1.001 ( 0.000 -0.972 15.137) 15.168 1.094 ( 0.000 -3.641 2.359) 4.338 1.177 ( 0.000 -2.748 9.584) 9.970 1.207 ( 0.000 -2.234 12.301) 12.502 1.218 ( 0.000 4.408 13.713) 14.405 1.359 ( 0.000 0.255 7.862) 7.866 1.419 ( 0.000 2.196 3.123) 3.818 1.639 ( 0.000 -6.536 0.772) 6.581 1.660 ( 0.000 1.590 3.789) 4.109 1.708 ( 0.000 7.580 2.431) 7.961 1.953 ( 0.000 1.110 -3.936) 4.090 2.011 ( 0.000 2.301 -0.563) 2.369 2.149 ( 0.000 -0.155 0.500) 0.523 2.273 ( 0.000 -2.955 1.791) 3.455 2.288 ( 0.000 5.277 4.089) 6.676 2.363 ( 0.000 -3.336 -0.564) 3.384 2.372 ( 0.000 -4.304 -0.731) 4.365 2.465 ( 0.000 0.504 -0.014) 0.504 2.475 ( 0.000 -0.105 2.832) 2.834 2.561 ( 0.000 -2.137 -1.987) 2.918 2.702 ( 0.000 4.597 2.681) 5.322 2.813 ( 0.000 1.064 -2.940) 3.127 2.895 ( 0.000 -1.329 2.390) 2.735 2.928 ( 0.000 -5.776 1.412) 5.946 3.030 ( 0.000 -1.349 6.739) 6.873 3.104 ( 0.000 -0.542 4.395) 4.428 3.213 ( 0.000 3.378 5.122) 6.136 3.445 ( 0.000 5.336 -0.694) 5.381 3.479 ( 0.000 2.645 -3.917) 4.727 3.688 ( 0.000 -5.094 -0.154) 5.096 3.838 ( 0.000 7.895 -3.975) 8.839 3.878 ( 0.000 3.402 -4.854) 5.927 4.017 ( 0.000 -0.303 4.100) 4.111 4.017 ( 0.000 1.076 3.423) 3.588 4.046 ( 0.000 -3.057 3.640) 4.754 4.119 ( 0.000 0.875 0.094) 0.880 4.200 ( 0.000 0.313 4.213) 4.225 4.386 ( 0.000 -2.285 -2.566) 3.436 4.763 ( 0.000 8.907 -9.281) 12.863 4.818 ( 0.000 -3.830 1.257) 4.031 5.066 ( 0.000 -0.183 -2.614) 2.620 5.083 ( 0.000 2.337 -1.131) 2.597 5.661 ( 0.000 1.038 -6.588) 6.669 5.729 ( 0.000 -4.122 -10.503) 11.283 5.828 ( 0.000 1.601 0.535) 1.688 5.888 ( 0.000 1.026 -0.628) 1.204 6.015 ( 0.000 0.014 -1.864) 1.864 6.137 ( 0.000 -3.262 2.462) 4.087 6.506 ( 0.000 -0.323 -6.428) 6.436 6.506 ( 0.000 -3.896 10.671) 11.360 7.050 ( 0.000 3.317 -1.971) 3.859 7.577 ( 0.000 -9.222 -3.940) 10.028 7.962 ( 0.000 5.147 -0.976) 5.239 8.275 ( 0.000 -3.348 -1.320) 3.599 8.778 ( 0.000 -0.539 2.445) 2.503 8.814 ( 0.000 -1.617 1.450) 2.172 9.052 ( 0.000 0.649 -0.948) 1.149 9.074 ( 0.000 0.332 -0.755) 0.825 9.346 ( 0.000 2.620 2.881) 3.894 9.532 ( 0.000 -1.407 7.133) 7.270 10.185 ( 0.000 2.046 -3.065) 3.685 10.232 ( 0.000 -0.335 -0.670) 0.749 12.197 ( 0.000 4.203 -1.916) 4.619 12.219 ( 0.000 -1.433 -1.729) 2.246 12.252 ( 0.000 -1.612 4.335) 4.625 12.439 ( 0.000 3.221 -8.242) 8.849 12.578 ( 0.000 3.084 -3.570) 4.718 12.660 ( 0.000 12.481 -9.807) 15.873 12.744 ( 0.000 -0.458 -2.008) 2.059 13.216 ( 0.000 -4.906 -3.306) 5.916 13.415 ( 0.000 0.369 0.373) 0.525 13.567 ( 0.000 6.319 8.291) 10.425 13.581 ( 0.000 -2.298 4.370) 4.938 14.274 ( 0.000 -22.690 23.768) 32.860 20.672 ( 0.000 2.706 1.562) 3.125 20.865 ( 0.000 -1.267 -2.101) 2.454 20.948 ( 0.000 2.963 -1.939) 3.541 21.002 ( 0.000 14.484 -22.590) 26.835 21.761 ( 0.000 16.001 -4.318) 16.574 22.095 ( 0.000 -0.044 -3.118) 3.119 22.119 ( 0.000 -0.631 4.005) 4.054 22.205 ( 0.000 1.050 4.684) 4.800 22.416 ( 0.000 -3.477 -1.198) 3.678 22.484 ( 0.000 -1.997 0.367) 2.031 22.648 ( 0.000 -1.630 -1.121) 1.979 22.993 ( 0.000 7.335 -2.605) 7.784 23.031 ( 0.000 -19.733 15.418) 25.042 23.227 ( 0.000 -2.267 1.821) 2.908 23.273 ( 0.000 -1.290 -8.089) 8.191 23.318 ( 0.000 -1.560 -3.030) 3.408 ======================= Grid point 43 (18/60) ======================= q-point: ( 0.17 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 2.421 4.603 11.210) 12.357 0.683 ( 9.066 8.791 8.387) 15.159 0.879 ( 0.690 -0.305 7.703) 7.740 0.908 ( -0.463 -1.536 3.258) 3.632 0.913 ( -0.359 -0.722 7.582) 7.625 0.944 ( -0.274 0.645 6.910) 6.945 0.999 ( -0.039 -2.563 7.497) 7.923 1.105 ( 2.606 -0.390 10.805) 11.122 1.193 ( 0.309 -1.010 12.728) 12.771 1.223 ( 1.368 -2.190 7.957) 8.365 1.273 ( 3.698 -1.748 9.802) 10.621 1.368 ( 0.467 -0.594 8.703) 8.736 1.419 ( 0.537 3.325 4.185) 5.372 1.599 ( -1.886 -0.628 -0.440) 2.036 1.642 ( -1.160 5.699 1.542) 6.017 1.689 ( 0.127 0.702 5.544) 5.590 1.972 ( -0.718 -0.586 -2.748) 2.901 2.049 ( 0.991 -0.376 -0.791) 1.323 2.107 ( -3.715 0.201 -0.818) 3.809 2.214 ( -1.557 -1.602 2.541) 3.384 2.331 ( 1.539 2.104 1.630) 3.075 2.351 ( -1.270 -4.452 -0.613) 4.670 2.399 ( 1.417 -2.072 3.750) 4.512 2.448 ( -0.592 1.488 -1.763) 2.382 2.490 ( 1.131 -0.203 3.392) 3.581 2.570 ( 0.551 -2.156 0.009) 2.225 2.696 ( -1.157 3.276 1.549) 3.804 2.821 ( -1.033 1.523 -2.096) 2.789 2.871 ( -0.305 1.448 2.943) 3.294 2.970 ( 2.621 -3.194 -0.825) 4.213 3.062 ( 2.948 -2.872 5.353) 6.753 3.099 ( 0.049 -0.458 5.280) 5.300 3.212 ( -0.155 2.729 3.322) 4.302 3.409 ( -2.640 3.433 -1.029) 4.451 3.562 ( 6.368 0.425 -2.834) 6.983 3.691 ( 0.413 -4.410 -0.229) 4.435 3.815 ( -1.754 4.351 -4.087) 6.221 3.880 ( 0.024 2.833 -3.835) 4.768 3.982 ( -2.730 -0.300 3.619) 4.543 4.010 ( -0.407 0.863 3.254) 3.391 4.051 ( 0.849 -2.081 4.518) 5.046 4.136 ( -0.744 -0.313 4.872) 4.938 4.216 ( 2.484 1.866 -0.497) 3.146 4.367 ( -1.667 -1.280 -2.372) 3.169 4.700 ( -2.768 5.331 -2.867) 6.656 4.828 ( 0.661 -3.638 1.095) 3.856 4.996 ( -3.491 2.966 -3.485) 5.756 5.152 ( -0.301 -3.169 -5.522) 6.373 5.705 ( 3.046 0.157 -8.198) 8.747 5.760 ( 4.207 -1.319 -8.733) 9.783 5.846 ( 2.665 2.472 0.521) 3.672 5.890 ( 0.314 1.325 -2.175) 2.566 6.008 ( -0.871 -0.061 -1.328) 1.589 6.143 ( 0.832 -2.747 3.503) 4.529 6.443 ( -4.605 0.081 10.902) 11.834 6.490 ( -1.873 -0.219 -6.360) 6.633 7.080 ( 3.181 3.092 -1.879) 4.818 7.576 ( -0.455 -8.800 -3.466) 9.469 7.848 ( -9.571 4.593 -1.518) 10.724 8.150 ( -9.160 -4.957 -1.327) 10.499 8.815 ( 3.647 -0.394 2.640) 4.520 8.861 ( 4.746 -1.814 2.392) 5.616 9.185 ( 12.811 1.689 -1.635) 13.025 9.313 ( -2.619 2.846 2.555) 4.636 9.336 ( 18.677 -3.320 -4.688) 19.540 9.488 ( -4.481 -1.205 6.865) 8.286 10.130 ( -5.407 1.832 -1.838) 5.998 10.196 ( -3.928 -0.041 -1.330) 4.147 12.205 ( 0.392 0.452 -2.449) 2.521 12.238 ( 0.334 0.762 1.764) 1.951 12.248 ( 1.499 0.009 -0.450) 1.565 12.455 ( 1.175 5.315 -8.936) 10.463 12.591 ( 0.146 5.697 -5.803) 8.133 12.648 ( 0.867 5.301 -1.853) 5.682 12.732 ( -1.265 -0.102 -2.232) 2.568 13.176 ( -4.296 -5.026 -2.124) 6.945 13.417 ( 0.319 0.799 0.634) 1.068 13.534 ( -2.403 4.408 5.649) 7.557 13.598 ( 1.026 -0.973 6.523) 6.674 14.054 ( -16.322 -10.715 27.132) 33.426 20.672 ( 0.014 2.919 1.550) 3.305 20.755 ( -5.159 7.798 -1.363) 9.449 20.935 ( 1.914 0.271 -1.676) 2.558 21.159 ( 4.476 -1.191 -17.232) 17.843 21.839 ( 6.582 10.848 -8.502) 15.274 22.090 ( -0.592 -0.140 -3.727) 3.776 22.127 ( 0.796 -0.368 4.129) 4.221 22.201 ( -0.487 0.820 4.660) 4.757 22.440 ( 1.748 -4.380 -0.247) 4.723 22.473 ( -1.050 -2.623 1.569) 3.232 22.663 ( 1.445 -1.284 -1.402) 2.387 22.889 ( -9.306 -9.067 13.549) 18.772 23.011 ( 0.476 3.420 -2.041) 4.011 23.223 ( -1.727 -0.263 -2.786) 3.288 23.260 ( -0.134 -0.543 -2.590) 2.650 23.350 ( 2.268 -1.566 -5.503) 6.155 ======================= Grid point 44 (19/60) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 11.644 -5.011 5.727) 13.910 0.824 ( 3.159 2.070 0.484) 3.807 0.891 ( 0.143 -1.597 5.129) 5.374 0.893 ( 0.620 -1.087 8.131) 8.227 0.913 ( 0.495 0.505 7.941) 7.972 0.928 ( -0.788 -0.057 6.504) 6.552 1.015 ( 1.781 -2.214 6.129) 6.756 1.128 ( -1.545 -0.715 6.763) 6.974 1.198 ( 0.626 -2.052 11.015) 11.222 1.242 ( -0.213 -4.436 6.131) 7.570 1.308 ( 0.914 -0.912 8.725) 8.820 1.356 ( -1.012 0.014 9.710) 9.763 1.454 ( 2.296 2.195 0.667) 3.246 1.599 ( -3.392 -0.378 -0.438) 3.441 1.655 ( 5.126 3.898 0.021) 6.439 1.721 ( 5.155 3.534 7.706) 9.922 1.914 ( -5.112 -1.964 -5.464) 7.736 1.967 ( -5.222 -0.658 1.696) 5.530 2.116 ( 1.509 1.284 6.641) 6.930 2.196 ( -1.278 -5.188 4.682) 7.105 2.318 ( -1.120 -2.799 3.222) 4.412 2.343 ( -0.096 -0.941 0.587) 1.113 2.424 ( 1.456 2.603 1.852) 3.511 2.460 ( 1.143 1.512 -1.198) 2.243 2.509 ( 0.542 0.291 2.911) 2.976 2.558 ( -1.704 -0.533 2.086) 2.746 2.668 ( -0.903 4.540 2.623) 5.320 2.758 ( -4.146 2.877 0.216) 5.051 2.909 ( 3.256 2.650 -0.462) 4.224 3.005 ( 0.659 -1.901 -2.763) 3.418 3.081 ( 0.130 0.918 4.365) 4.462 3.121 ( -0.230 0.637 5.264) 5.308 3.226 ( 2.672 -1.037 0.956) 3.022 3.357 ( -2.788 0.834 -0.400) 2.938 3.654 ( 2.548 -1.695 -0.712) 3.142 3.705 ( 0.327 -0.333 -0.307) 0.559 3.799 ( 0.940 -2.655 -3.658) 4.617 3.870 ( -1.373 0.319 -2.138) 2.560 3.951 ( 0.353 0.459 3.535) 3.582 4.012 ( 0.242 0.129 3.417) 3.428 4.062 ( 0.179 -0.937 4.663) 4.759 4.095 ( -2.778 -1.171 5.101) 5.926 4.269 ( 2.420 2.688 -2.513) 4.404 4.335 ( -1.600 -0.085 -2.807) 3.232 4.705 ( 2.936 0.789 -0.743) 3.129 4.836 ( -0.412 -3.627 0.665) 3.711 4.938 ( -1.815 1.737 -2.326) 3.423 5.071 ( -6.412 -2.442 -5.204) 8.611 5.756 ( 2.541 1.456 -10.091) 10.507 5.810 ( 0.503 0.332 -5.623) 5.655 5.894 ( 0.793 0.966 -1.445) 1.911 5.950 ( 1.343 0.126 -2.222) 2.600 6.012 ( 5.966 1.765 -2.151) 6.583 6.166 ( 1.138 -1.617 4.990) 5.367 6.373 ( -2.597 1.680 7.957) 8.537 6.429 ( -4.401 0.200 -5.879) 7.346 7.172 ( 6.404 2.519 -1.632) 7.072 7.503 ( -8.431 -2.645 -1.283) 8.929 7.737 ( 0.516 -1.310 -3.678) 3.938 7.977 ( -8.918 -6.160 -3.026) 11.253 8.909 ( 5.946 -0.465 3.000) 6.676 8.977 ( 6.502 -2.898 4.540) 8.443 9.226 ( -4.390 3.655 1.565) 5.922 9.370 ( -7.557 -0.410 5.890) 9.590 9.478 ( 15.686 1.927 -1.060) 15.840 9.663 ( 14.649 -2.727 -4.394) 15.535 9.987 ( -9.584 1.811 -1.066) 9.812 10.084 ( -7.686 -0.045 -1.799) 7.894 12.211 ( 0.276 -0.863 -1.698) 1.925 12.226 ( -0.657 -0.825 1.156) 1.565 12.310 ( 3.800 4.269 -3.196) 6.549 12.449 ( -2.355 9.487 -8.648) 13.052 12.591 ( 1.470 2.902 -3.366) 4.681 12.692 ( -1.962 0.182 -2.875) 3.485 12.735 ( 6.241 -1.324 2.457) 6.836 13.055 ( -8.102 -4.624 0.599) 9.347 13.429 ( 0.951 1.541 1.149) 2.144 13.489 ( -2.177 3.480 3.379) 5.317 13.624 ( 1.923 -1.534 8.653) 8.996 13.805 ( -9.342 -3.413 20.901) 23.147 20.674 ( 0.154 3.563 1.470) 3.858 20.697 ( -1.577 6.004 0.608) 6.237 20.991 ( 3.807 -1.020 -2.262) 4.544 21.156 ( -3.291 -3.178 -9.341) 10.401 21.953 ( 4.855 3.052 -9.847) 11.395 22.070 ( -1.593 -0.299 -5.434) 5.671 22.146 ( 1.100 -0.165 4.170) 4.316 22.187 ( -0.926 0.233 4.528) 4.627 22.446 ( -0.767 -4.356 3.455) 5.613 22.461 ( -0.450 -5.345 5.234) 7.495 22.692 ( 1.320 -0.860 -2.005) 2.550 22.754 ( -4.203 -2.767 5.715) 7.614 23.033 ( 1.821 4.318 -2.834) 5.477 23.153 ( -4.189 2.320 -3.394) 5.869 23.299 ( 2.980 -0.104 -3.758) 4.798 23.373 ( -0.004 -1.060 -5.917) 6.012 ======================= Grid point 45 (20/60) ======================= q-point: (-0.50 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -8.013 -5.572 -0.367) 9.767 0.767 ( 8.013 -5.572 -0.367) 9.767 0.896 ( -0.099 -1.328 5.438) 5.599 0.896 ( 0.099 -1.328 5.438) 5.599 0.921 ( -0.353 -0.621 8.588) 8.617 0.921 ( 0.353 -0.621 8.588) 8.617 1.079 ( -3.628 0.436 7.688) 8.512 1.079 ( 3.628 0.436 7.688) 8.512 1.214 ( -1.442 -2.960 6.391) 7.189 1.214 ( 1.442 -2.960 6.391) 7.189 1.337 ( -1.562 -0.366 11.851) 11.959 1.337 ( 1.562 -0.366 11.851) 11.959 1.505 ( -4.084 2.263 -5.096) 6.912 1.505 ( 4.084 2.263 -5.096) 6.912 1.787 ( -6.183 -0.794 -0.126) 6.235 1.787 ( 6.183 -0.794 -0.126) 6.235 1.859 ( -5.748 0.774 4.247) 7.189 1.859 ( 5.748 0.774 4.247) 7.189 2.152 ( -2.576 -2.393 8.606) 9.296 2.152 ( 2.576 -2.393 8.606) 9.296 2.327 ( -1.371 -1.646 2.261) 3.115 2.327 ( 1.371 -1.646 2.261) 3.115 2.457 ( -1.669 3.340 0.385) 3.754 2.457 ( 1.669 3.340 0.385) 3.754 2.522 ( -1.492 0.708 2.010) 2.601 2.522 ( 1.492 0.708 2.010) 2.601 2.688 ( -2.810 4.035 1.394) 5.111 2.688 ( 2.810 4.035 1.394) 5.111 2.977 ( -3.300 0.035 -2.718) 4.275 2.977 ( 3.300 0.035 -2.718) 4.275 3.096 ( -1.364 2.399 5.035) 5.742 3.096 ( 1.364 2.399 5.035) 5.742 3.296 ( -3.724 -1.721 0.049) 4.103 3.296 ( 3.724 -1.721 0.049) 4.103 3.688 ( -1.543 -0.511 -0.127) 1.631 3.688 ( 1.543 -0.511 -0.127) 1.631 3.835 ( -2.044 -2.088 -2.263) 3.695 3.835 ( 2.044 -2.088 -2.263) 3.695 3.991 ( -2.731 -1.237 4.211) 5.169 3.991 ( 2.731 -1.237 4.211) 5.169 4.062 ( -0.252 0.040 3.831) 3.839 4.062 ( 0.252 0.040 3.831) 3.839 4.305 ( -1.584 1.353 -3.091) 3.728 4.305 ( 1.584 1.353 -3.091) 3.728 4.784 ( -4.458 -2.007 -0.015) 4.888 4.784 ( 4.458 -2.007 -0.015) 4.888 4.962 ( -4.118 -0.443 -3.055) 5.147 4.962 ( 4.118 -0.443 -3.055) 5.147 5.797 ( -1.599 1.826 -8.827) 9.155 5.797 ( 1.599 1.826 -8.827) 9.155 5.921 ( -1.985 0.258 -0.756) 2.139 5.921 ( 1.985 0.258 -0.756) 2.139 6.148 ( -4.515 -0.124 1.614) 4.796 6.148 ( 4.515 -0.124 1.614) 4.796 6.357 ( -1.664 1.030 0.124) 1.961 6.357 ( 1.664 1.030 0.124) 1.961 7.322 ( -9.178 1.421 -1.228) 9.368 7.322 ( 9.178 1.421 -1.228) 9.368 7.821 ( -6.982 -5.205 -3.851) 9.522 7.821 ( 6.982 -5.205 -3.851) 9.522 9.018 ( -3.974 -2.034 4.380) 6.254 9.018 ( 3.974 -2.034 4.380) 6.254 9.226 ( -6.041 2.005 3.315) 7.176 9.226 ( 6.041 2.005 3.315) 7.176 9.759 ( -12.994 1.466 -0.752) 13.098 9.759 ( 12.994 1.466 -0.752) 13.098 9.909 ( -10.314 -0.537 -2.831) 10.709 9.909 ( 10.314 -0.537 -2.831) 10.709 12.217 ( -0.368 -0.882 -0.460) 1.061 12.217 ( 0.368 -0.882 -0.460) 1.061 12.384 ( -3.894 7.174 -5.161) 9.657 12.384 ( 3.894 7.174 -5.161) 9.657 12.639 ( -3.006 1.241 -3.441) 4.735 12.639 ( 3.006 1.241 -3.441) 4.735 12.887 ( -8.932 -3.536 2.533) 9.935 12.887 ( 8.932 -3.536 2.533) 9.935 13.453 ( -1.570 2.351 1.889) 3.400 13.453 ( 1.570 2.351 1.889) 3.400 13.680 ( -4.338 -1.929 13.245) 14.070 13.680 ( 4.338 -1.929 13.245) 14.070 20.679 ( -0.518 4.541 1.217) 4.730 20.679 ( 0.518 4.541 1.217) 4.730 21.074 ( -4.712 -2.175 -4.445) 6.833 21.074 ( 4.712 -2.175 -4.445) 6.833 22.027 ( -3.024 0.084 -7.821) 8.386 22.027 ( 3.024 0.084 -7.821) 8.386 22.167 ( -1.113 -0.143 4.271) 4.416 22.167 ( 1.113 -0.143 4.271) 4.416 22.445 ( -0.711 -5.086 6.347) 8.164 22.445 ( 0.711 -5.086 6.347) 8.164 22.712 ( -1.056 -0.742 -0.630) 1.436 22.712 ( 1.056 -0.742 -0.630) 1.436 23.081 ( -3.218 3.649 -3.027) 5.730 23.081 ( 3.218 3.649 -3.027) 5.730 23.351 ( -2.155 -0.438 -5.355) 5.789 23.351 ( 2.155 -0.438 -5.355) 5.789 ======================= Grid point 49 (21/60) ======================= q-point: ( 0.00 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 0.000 9.586 2.257) 9.848 0.781 ( 0.000 8.511 9.166) 12.508 0.843 ( 0.000 -6.207 -0.223) 6.211 0.866 ( 0.000 -0.513 9.660) 9.673 0.903 ( 0.000 0.405 5.604) 5.619 0.934 ( 0.000 -1.519 2.862) 3.240 0.972 ( 0.000 -0.157 7.946) 7.947 1.011 ( 0.000 -3.669 3.652) 5.177 1.137 ( 0.000 -0.377 13.552) 13.558 1.157 ( 0.000 -2.072 14.641) 14.787 1.297 ( 0.000 2.509 10.387) 10.686 1.348 ( 0.000 -1.852 9.190) 9.375 1.487 ( 0.000 1.891 -1.454) 2.385 1.522 ( 0.000 -3.352 -4.042) 5.251 1.775 ( 0.000 10.495 13.024) 16.726 1.884 ( 0.000 7.435 -0.321) 7.442 1.957 ( 0.000 -1.232 2.908) 3.158 2.000 ( 0.000 -7.099 1.156) 7.193 2.144 ( 0.000 3.794 2.892) 4.771 2.217 ( 0.000 -1.239 3.629) 3.835 2.272 ( 0.000 -4.609 1.557) 4.865 2.299 ( 0.000 -4.349 4.119) 5.989 2.399 ( 0.000 4.709 3.299) 5.749 2.462 ( 0.000 -1.038 0.918) 1.385 2.469 ( 0.000 0.262 0.164) 0.309 2.502 ( 0.000 -2.915 -0.713) 3.001 2.784 ( 0.000 2.732 3.758) 4.646 2.825 ( 0.000 -0.944 -1.220) 1.542 2.826 ( 0.000 -1.606 -1.931) 2.512 2.846 ( 0.000 -2.359 1.038) 2.577 3.047 ( 0.000 2.005 3.789) 4.287 3.086 ( 0.000 -1.389 3.875) 4.116 3.310 ( 0.000 6.020 3.725) 7.080 3.444 ( 0.000 -5.567 1.017) 5.659 3.545 ( 0.000 3.566 -1.335) 3.808 3.599 ( 0.000 -2.497 -1.935) 3.159 3.935 ( 0.000 1.387 -2.238) 2.633 3.935 ( 0.000 1.468 -0.382) 1.517 4.010 ( 0.000 -0.198 1.338) 1.353 4.012 ( 0.000 -0.176 2.222) 2.229 4.083 ( 0.000 3.873 2.226) 4.467 4.136 ( 0.000 -0.422 2.432) 2.468 4.225 ( 0.000 3.014 -0.863) 3.135 4.315 ( 0.000 -4.419 -2.303) 4.983 4.764 ( 0.000 -0.603 -0.379) 0.712 4.795 ( 0.000 -2.611 -4.063) 4.830 5.101 ( 0.000 1.899 -2.334) 3.009 5.115 ( 0.000 0.514 -0.775) 0.930 5.679 ( 0.000 0.511 -8.459) 8.474 5.684 ( 0.000 -0.409 -10.274) 10.282 5.875 ( 0.000 2.444 1.903) 3.098 5.902 ( 0.000 0.059 0.619) 0.622 6.016 ( 0.000 0.516 -1.367) 1.462 6.059 ( 0.000 -3.504 1.893) 3.983 6.483 ( 0.000 0.482 3.152) 3.189 6.496 ( 0.000 -0.575 -2.899) 2.955 7.164 ( 0.000 7.709 -2.192) 8.015 7.361 ( 0.000 -10.589 -2.962) 10.995 8.075 ( 0.000 5.537 -1.565) 5.754 8.187 ( 0.000 -4.960 -1.805) 5.279 8.770 ( 0.000 -0.037 2.598) 2.598 8.782 ( 0.000 -1.162 2.269) 2.549 9.068 ( 0.000 0.727 -0.904) 1.161 9.077 ( 0.000 -0.099 -0.777) 0.783 9.417 ( 0.000 3.713 3.277) 4.952 9.487 ( 0.000 -2.864 5.050) 5.806 10.211 ( 0.000 0.751 -2.091) 2.222 10.223 ( 0.000 -0.478 -1.214) 1.305 12.201 ( 0.000 -0.115 -0.093) 0.148 12.216 ( 0.000 -1.443 1.918) 2.400 12.308 ( 0.000 5.703 -2.247) 6.130 12.414 ( 0.000 -3.942 -3.766) 5.452 12.651 ( 0.000 3.875 -2.541) 4.634 12.718 ( 0.000 -2.240 -2.374) 3.265 12.911 ( 0.000 9.972 -14.311) 17.442 13.087 ( 0.000 -7.207 -9.112) 11.617 13.451 ( 0.000 2.768 1.674) 3.235 13.518 ( 0.000 -3.390 3.328) 4.751 13.716 ( 0.000 8.101 15.184) 17.210 13.921 ( 0.000 -12.216 22.196) 25.336 20.745 ( 0.000 3.954 0.471) 3.982 20.821 ( 0.000 -2.976 -1.155) 3.193 21.025 ( 0.000 4.040 -5.818) 7.083 21.094 ( 0.000 -1.564 -13.622) 13.712 22.063 ( 0.000 6.449 -5.674) 8.589 22.099 ( 0.000 -1.051 -0.037) 1.052 22.116 ( 0.000 5.094 0.011) 5.094 22.215 ( 0.000 -1.236 4.867) 5.021 22.378 ( 0.000 0.578 1.296) 1.419 22.428 ( 0.000 -3.166 1.716) 3.602 22.628 ( 0.000 0.212 0.710) 0.741 22.711 ( 0.000 -9.266 11.713) 14.935 23.133 ( 0.000 5.363 -2.359) 5.859 23.197 ( 0.000 -1.358 -1.655) 2.141 23.250 ( 0.000 -0.439 -6.283) 6.298 23.276 ( 0.000 -2.433 -3.774) 4.490 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.17 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -4.309 11.195 3.345) 12.453 0.807 ( -3.130 -7.636 -0.940) 8.306 0.829 ( 3.523 4.591 9.525) 11.145 0.874 ( 0.551 -0.504 8.852) 8.884 0.911 ( 0.700 0.762 3.835) 3.972 0.948 ( 1.183 -1.458 3.269) 3.769 0.976 ( -0.591 1.485 8.474) 8.623 1.042 ( 2.623 -4.346 7.371) 8.950 1.151 ( 0.855 -0.826 11.940) 11.999 1.170 ( 0.878 -2.274 11.474) 11.730 1.295 ( 0.221 2.414 11.405) 11.660 1.349 ( -0.089 -2.035 10.492) 10.688 1.484 ( 0.100 2.084 -2.905) 3.576 1.535 ( 1.297 -3.055 -3.333) 4.704 1.785 ( 0.891 8.767 10.392) 13.625 1.823 ( -3.926 7.682 1.851) 8.823 1.945 ( -2.500 -2.411 -2.143) 4.081 1.972 ( -2.363 -6.448 4.271) 8.088 2.141 ( -0.742 1.467 2.937) 3.365 2.177 ( -3.670 -2.115 3.832) 5.712 2.265 ( 0.994 -0.456 3.149) 3.334 2.326 ( 0.956 -2.991 3.799) 4.929 2.427 ( 2.373 3.351 1.646) 4.424 2.464 ( 0.790 -0.421 -1.413) 1.673 2.483 ( 0.984 0.263 1.181) 1.560 2.516 ( 1.229 -2.765 1.060) 3.206 2.753 ( -1.133 1.947 0.145) 2.257 2.802 ( -0.526 -3.051 0.085) 3.097 2.893 ( 3.905 0.729 0.377) 3.991 2.904 ( 3.617 -1.007 -0.465) 3.783 3.062 ( 1.701 1.326 4.212) 4.732 3.087 ( 0.281 -0.854 4.213) 4.308 3.307 ( -0.378 6.178 3.169) 6.954 3.429 ( -1.505 -3.582 0.575) 3.928 3.572 ( 2.327 1.210 -0.819) 2.748 3.609 ( 1.526 -2.343 -1.614) 3.229 3.889 ( -4.846 2.509 -2.701) 6.089 3.914 ( -2.425 0.160 -2.390) 3.408 3.985 ( -1.813 0.729 3.192) 3.742 4.009 ( -0.707 -1.236 3.252) 3.550 4.054 ( -0.515 2.280 2.947) 3.761 4.108 ( -2.487 -2.327 4.240) 5.438 4.273 ( 3.461 3.363 -1.785) 5.146 4.334 ( 1.124 -2.161 -2.149) 3.248 4.747 ( -2.610 0.235 -2.155) 3.393 4.764 ( -0.699 -1.947 -0.153) 2.075 5.050 ( -4.384 1.873 -2.472) 5.370 5.089 ( -3.053 -2.374 -2.721) 4.729 5.723 ( 3.878 1.279 -9.207) 10.072 5.743 ( 4.692 -0.624 -8.460) 9.694 5.899 ( 2.166 2.004 1.092) 3.146 5.914 ( 1.305 0.580 -1.293) 1.927 6.016 ( 0.191 1.305 -0.500) 1.411 6.073 ( 1.619 -3.626 2.900) 4.917 6.460 ( -2.223 1.163 2.673) 3.666 6.481 ( -1.773 -0.709 -2.927) 3.494 7.188 ( 2.502 7.288 -2.149) 7.999 7.374 ( 1.241 -9.935 -2.826) 10.404 7.945 ( -10.974 4.772 -1.470) 12.057 8.046 ( -11.128 -4.921 -1.225) 12.229 8.810 ( 3.858 0.132 3.299) 5.078 8.825 ( 4.217 -1.345 3.261) 5.498 9.228 ( 14.472 2.294 -1.726) 14.754 9.278 ( 16.654 -2.435 -2.300) 16.988 9.384 ( -3.266 3.537 2.989) 5.667 9.449 ( -3.888 -2.571 4.733) 6.643 10.163 ( -4.895 1.327 -1.621) 5.324 10.186 ( -4.060 -0.877 -1.619) 4.458 12.198 ( -0.174 -0.069 -0.355) 0.401 12.211 ( -0.393 -1.301 1.454) 1.990 12.344 ( 3.577 5.816 -2.515) 7.276 12.451 ( 3.681 -3.755 -3.818) 6.498 12.659 ( 0.724 3.120 -2.597) 4.124 12.712 ( -0.607 -1.715 -2.691) 3.248 12.863 ( -4.740 10.037 -11.522) 15.999 13.044 ( -4.461 -7.446 -7.688) 11.595 13.458 ( 0.681 2.804 2.049) 3.539 13.523 ( 0.460 -3.113 3.703) 4.859 13.681 ( -3.216 6.847 14.299) 16.177 13.844 ( -6.751 -8.886 21.073) 23.846 20.750 ( 0.467 4.070 0.306) 4.108 20.818 ( -0.419 -1.581 -1.712) 2.368 20.993 ( -1.890 5.091 -3.885) 6.677 21.098 ( -0.562 -4.395 -10.244) 11.161 22.040 ( -1.667 5.772 -5.160) 7.920 22.085 ( -1.047 -0.570 -2.380) 2.661 22.132 ( 0.894 2.285 0.596) 2.525 22.201 ( -1.328 -1.770 4.001) 4.572 22.380 ( 0.016 -0.762 2.988) 3.084 22.406 ( -1.881 -2.937 4.119) 5.397 22.647 ( 1.668 0.365 -0.063) 1.708 22.705 ( -0.363 -5.677 7.040) 9.051 23.128 ( -0.335 4.931 -1.899) 5.295 23.198 ( -0.579 -2.074 -2.076) 2.991 23.263 ( 1.766 1.114 -5.092) 5.504 23.305 ( 2.378 -2.516 -5.445) 6.453 ======================= Grid point 51 (23/60) ======================= q-point: ( 0.33 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 2.258 5.969 4.508) 7.813 0.743 ( -3.487 -8.220 -0.435) 8.939 0.871 ( 0.238 -0.278 5.730) 5.742 0.875 ( -0.732 -0.609 5.685) 5.764 0.920 ( -0.032 0.572 5.885) 5.913 0.935 ( -1.591 -0.401 8.992) 9.140 1.012 ( 4.382 2.463 7.935) 9.394 1.086 ( 1.537 -3.797 6.142) 7.383 1.150 ( -0.405 -0.665 10.167) 10.197 1.171 ( -0.733 -2.180 9.457) 9.733 1.311 ( 1.104 1.189 14.464) 14.555 1.342 ( -0.510 -1.392 13.156) 13.239 1.504 ( 1.991 2.804 -4.086) 5.341 1.565 ( 1.217 -2.592 -2.378) 3.722 1.761 ( -1.920 5.073 -3.714) 6.574 1.815 ( 1.162 3.654 7.823) 8.712 1.869 ( -3.964 -1.571 -3.847) 5.742 1.925 ( -2.534 -3.217 5.488) 6.848 2.116 ( -1.424 -1.501 2.951) 3.604 2.118 ( -2.106 -1.645 3.664) 4.535 2.293 ( 1.621 1.654 4.415) 4.985 2.332 ( -0.211 -1.118 3.830) 3.995 2.470 ( 2.056 1.639 -0.538) 2.684 2.490 ( 1.469 -0.233 -1.843) 2.369 2.507 ( 1.517 0.891 2.897) 3.389 2.535 ( 0.475 -1.409 2.917) 3.274 2.748 ( 0.426 2.897 1.250) 3.183 2.793 ( -0.882 -0.518 1.187) 1.567 2.943 ( 1.578 0.249 -2.149) 2.677 2.953 ( 1.216 -1.338 -2.787) 3.323 3.102 ( 1.300 0.424 5.171) 5.348 3.108 ( 2.475 -0.259 5.745) 6.260 3.298 ( -0.157 6.022 1.502) 6.208 3.384 ( -3.153 -0.283 0.356) 3.185 3.615 ( 2.556 -0.355 -0.275) 2.595 3.672 ( 4.433 -3.956 -1.451) 6.116 3.778 ( -5.788 2.293 -1.533) 6.411 3.845 ( -4.317 -2.789 -2.022) 5.523 3.966 ( -0.136 0.994 4.861) 4.964 3.993 ( -0.857 -1.593 4.848) 5.174 4.057 ( 0.299 0.532 3.224) 3.281 4.073 ( -1.124 -0.878 3.717) 3.981 4.320 ( 1.363 1.987 -2.149) 3.229 4.341 ( -0.259 0.070 -2.397) 2.412 4.721 ( 0.425 1.037 -0.432) 1.201 4.762 ( 0.040 -2.998 0.604) 3.059 4.968 ( -3.410 1.415 -3.242) 4.914 5.011 ( -4.434 -2.766 -4.164) 6.682 5.795 ( 3.214 1.735 -8.339) 9.104 5.814 ( 2.407 -0.121 -6.125) 6.582 5.918 ( 0.191 1.229 -2.634) 2.913 5.942 ( -0.148 -0.918 -2.930) 3.074 6.062 ( 5.205 2.814 1.360) 6.072 6.121 ( 3.010 -2.627 4.112) 5.733 6.407 ( -2.981 1.398 1.404) 3.580 6.427 ( -3.624 -0.473 -3.258) 4.896 7.259 ( 4.861 5.824 -1.904) 7.821 7.398 ( 0.598 -6.751 -2.150) 7.110 7.752 ( -7.377 2.928 -2.056) 8.199 7.846 ( -9.186 -5.725 -1.863) 10.983 8.905 ( 5.544 0.230 4.684) 7.261 8.925 ( 5.537 -1.808 5.318) 7.887 9.300 ( -4.525 3.130 1.820) 5.795 9.350 ( -5.973 -1.608 3.530) 7.122 9.532 ( 15.783 3.044 -1.699) 16.164 9.599 ( 15.622 -3.236 -2.659) 16.173 10.031 ( -8.829 2.171 -1.587) 9.230 10.069 ( -8.103 -1.377 -1.989) 8.457 12.197 ( 0.065 -0.248 -0.393) 0.469 12.204 ( -0.321 -0.909 0.594) 1.132 12.434 ( 5.677 6.550 -3.694) 9.422 12.540 ( 4.941 -2.142 -5.543) 7.728 12.670 ( -0.557 2.189 -4.253) 4.816 12.693 ( -1.438 -0.183 -3.561) 3.844 12.764 ( -3.674 6.673 -3.169) 8.251 12.927 ( -7.304 -7.373 -3.803) 11.053 13.478 ( 1.434 2.890 3.182) 4.531 13.532 ( 0.088 -1.234 4.755) 4.914 13.622 ( -2.108 3.150 11.990) 12.575 13.715 ( -5.967 -4.834 16.679) 18.362 20.763 ( 0.933 4.331 -0.198) 4.435 20.804 ( -0.972 2.079 -1.955) 3.015 20.981 ( 0.765 1.504 -1.204) 2.073 21.066 ( -2.536 -5.090 -5.197) 7.704 22.019 ( -0.371 2.747 -5.737) 6.372 22.058 ( -1.749 -1.050 -4.303) 4.762 22.146 ( 0.642 0.592 0.856) 1.223 22.175 ( -1.164 -1.558 2.368) 3.064 22.372 ( -0.737 -1.675 6.095) 6.364 22.379 ( -0.789 -2.155 7.219) 7.575 22.677 ( 1.227 -0.004 -1.738) 2.128 22.700 ( -0.235 -2.062 0.926) 2.272 23.127 ( 0.385 3.735 -1.549) 4.061 23.173 ( -1.688 -0.586 -1.764) 2.511 23.308 ( 2.434 1.110 -5.667) 6.267 23.341 ( 1.068 -1.813 -6.173) 6.521 ======================= Grid point 52 (24/60) ======================= q-point: (-0.50 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -5.325 -3.187 2.712) 6.772 0.660 ( 5.325 -3.187 2.712) 6.772 0.860 ( -0.181 -1.436 3.200) 3.512 0.860 ( 0.181 -1.436 3.200) 3.512 0.921 ( -0.225 0.306 9.867) 9.874 0.921 ( 0.225 0.306 9.867) 9.874 1.082 ( -2.094 -0.330 5.272) 5.682 1.082 ( 2.094 -0.330 5.272) 5.682 1.155 ( -0.650 -1.657 10.262) 10.415 1.155 ( 0.650 -1.657 10.262) 10.415 1.330 ( -0.865 -0.235 15.638) 15.664 1.330 ( 0.865 -0.235 15.638) 15.664 1.551 ( -2.475 1.613 -3.087) 4.273 1.551 ( 2.475 1.613 -3.087) 4.273 1.769 ( -3.020 -0.652 -6.150) 6.882 1.769 ( 3.020 -0.652 -6.150) 6.882 1.878 ( -2.439 0.707 6.120) 6.626 1.878 ( 2.439 0.707 6.120) 6.626 2.100 ( -0.096 -1.798 3.249) 3.714 2.100 ( 0.096 -1.798 3.249) 3.714 2.319 ( -1.051 0.369 4.172) 4.318 2.319 ( 1.051 0.369 4.172) 4.318 2.501 ( -0.693 0.574 -1.695) 1.919 2.501 ( 0.693 0.574 -1.695) 1.919 2.530 ( -0.800 0.230 4.065) 4.150 2.530 ( 0.800 0.230 4.065) 4.150 2.767 ( -1.520 2.776 2.259) 3.888 2.767 ( 1.520 2.776 2.259) 3.888 2.960 ( -0.262 -1.313 -3.941) 4.163 2.960 ( 0.262 -1.313 -3.941) 4.163 3.127 ( -0.682 0.283 6.066) 6.111 3.127 ( 0.682 0.283 6.066) 6.111 3.322 ( -2.760 3.301 0.452) 4.326 3.322 ( 2.760 3.301 0.452) 4.326 3.678 ( -4.067 -0.422 -0.704) 4.149 3.678 ( 4.067 -0.422 -0.704) 4.149 3.762 ( -4.314 -3.477 -1.130) 5.655 3.762 ( 4.314 -3.477 -1.130) 5.655 3.976 ( -0.919 -0.200 5.612) 5.690 3.976 ( 0.919 -0.200 5.612) 5.690 4.061 ( -0.245 -0.082 3.045) 3.056 4.061 ( 0.245 -0.082 3.045) 3.056 4.334 ( -0.409 0.953 -2.530) 2.735 4.334 ( 0.409 0.953 -2.530) 2.735 4.748 ( -1.631 -1.069 0.836) 2.122 4.748 ( 1.631 -1.069 0.836) 2.122 4.947 ( -1.525 -0.640 -4.356) 4.660 4.947 ( 1.525 -0.640 -4.356) 4.660 5.833 ( -0.537 1.177 -6.865) 6.986 5.833 ( 0.537 1.177 -6.865) 6.986 5.924 ( -0.877 0.051 -2.791) 2.925 5.924 ( 0.877 0.051 -2.791) 2.925 6.147 ( -1.730 0.013 3.138) 3.583 6.147 ( 1.730 0.013 3.138) 3.583 6.374 ( -0.605 0.488 -1.827) 1.986 6.374 ( 0.605 0.488 -1.827) 1.986 7.358 ( -4.719 1.547 -1.512) 5.191 7.358 ( 4.719 1.547 -1.512) 5.191 7.716 ( -3.554 -3.523 -2.710) 5.691 7.716 ( 3.554 -3.523 -2.710) 5.691 8.983 ( -1.057 -0.951 6.660) 6.810 8.983 ( 1.057 -0.951 6.660) 6.810 9.260 ( -1.848 0.937 1.281) 2.437 9.260 ( 1.848 0.937 1.281) 2.437 9.789 ( -7.014 1.015 -0.563) 7.109 9.789 ( 7.014 1.015 -0.563) 7.109 9.897 ( -6.129 -0.500 -3.290) 6.974 9.897 ( 6.129 -0.500 -3.290) 6.974 12.199 ( -0.198 -0.539 -0.049) 0.576 12.199 ( 0.198 -0.539 -0.049) 0.576 12.548 ( -5.412 6.927 -6.771) 11.096 12.548 ( 5.412 6.927 -6.771) 11.096 12.659 ( -2.154 0.209 -4.088) 4.625 12.659 ( 2.154 0.209 -4.088) 4.625 12.794 ( -5.631 -4.417 0.463) 7.171 12.794 ( 5.631 -4.417 0.463) 7.171 13.511 ( -1.888 2.563 4.803) 5.762 13.511 ( 1.888 2.563 4.803) 5.762 13.630 ( -2.827 -2.338 12.111) 12.655 13.630 ( 2.827 -2.338 12.111) 12.655 20.783 ( -1.128 4.138 -1.068) 4.420 20.783 ( 1.128 4.138 -1.068) 4.420 21.015 ( -2.492 -2.755 -1.854) 4.152 21.015 ( 2.492 -2.755 -1.854) 4.152 22.027 ( -1.192 -0.014 -5.574) 5.700 22.027 ( 1.192 -0.014 -5.574) 5.700 22.158 ( -0.693 -0.512 1.296) 1.557 22.158 ( 0.693 -0.512 1.296) 1.557 22.368 ( -0.300 -1.784 7.887) 8.092 22.368 ( 0.300 -1.784 7.887) 8.092 22.693 ( -0.549 -0.680 -1.885) 2.078 22.693 ( 0.549 -0.680 -1.885) 2.078 23.143 ( -1.287 1.753 -1.500) 2.641 23.143 ( 1.287 1.753 -1.500) 2.641 23.342 ( -0.978 -0.319 -6.177) 6.262 23.342 ( 0.978 -0.319 -6.177) 6.262 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 0.000 14.622) 14.622 0.670 ( 0.000 0.000 16.292) 16.292 0.986 ( 0.000 0.000 2.622) 2.622 0.996 ( 0.000 0.000 1.766) 1.766 1.025 ( 0.000 0.000 3.588) 3.588 1.035 ( 0.000 0.000 3.488) 3.488 1.228 ( 0.000 0.000 7.189) 7.189 1.296 ( 0.000 0.000 2.307) 2.307 1.368 ( 0.000 0.000 1.906) 1.906 1.454 ( 0.000 0.000 8.363) 8.363 1.459 ( 0.000 0.000 16.516) 16.516 1.478 ( 0.000 0.000 2.925) 2.925 1.599 ( 0.000 0.000 6.877) 6.877 1.655 ( 0.000 0.000 2.213) 2.213 1.711 ( 0.000 0.000 -11.729) 11.729 1.883 ( 0.000 0.000 5.834) 5.834 2.007 ( 0.000 0.000 36.950) 36.950 2.029 ( 0.000 0.000 5.873) 5.873 2.078 ( 0.000 0.000 -2.606) 2.606 2.293 ( 0.000 0.000 -2.213) 2.213 2.334 ( 0.000 0.000 -4.737) 4.737 2.344 ( 0.000 0.000 7.155) 7.155 2.408 ( 0.000 0.000 2.500) 2.500 2.437 ( 0.000 0.000 -1.338) 1.338 2.520 ( 0.000 0.000 0.320) 0.320 2.529 ( 0.000 0.000 2.648) 2.648 2.737 ( 0.000 0.000 3.069) 3.069 2.812 ( 0.000 0.000 -0.309) 0.309 2.927 ( 0.000 0.000 1.710) 1.710 2.952 ( 0.000 0.000 -3.693) 3.693 3.209 ( 0.000 0.000 6.606) 6.606 3.287 ( 0.000 0.000 11.302) 11.302 3.341 ( 0.000 0.000 10.771) 10.771 3.347 ( 0.000 0.000 -4.936) 4.936 3.395 ( 0.000 0.000 2.670) 2.670 3.706 ( 0.000 0.000 3.621) 3.621 3.780 ( 0.000 0.000 -0.092) 0.092 3.799 ( 0.000 0.000 2.275) 2.275 4.070 ( 0.000 0.000 -1.860) 1.860 4.096 ( 0.000 0.000 3.895) 3.895 4.108 ( 0.000 0.000 3.120) 3.120 4.132 ( 0.000 0.000 -2.672) 2.672 4.307 ( 0.000 0.000 3.396) 3.396 4.355 ( 0.000 0.000 -1.567) 1.567 4.605 ( 0.000 0.000 3.908) 3.908 4.950 ( 0.000 0.000 5.786) 5.786 4.986 ( 0.000 0.000 -8.642) 8.642 4.994 ( 0.000 0.000 -2.746) 2.746 5.501 ( 0.000 0.000 -8.245) 8.245 5.524 ( 0.000 0.000 -12.930) 12.930 5.798 ( 0.000 0.000 -5.854) 5.854 5.798 ( 0.000 0.000 -1.216) 1.216 5.962 ( 0.000 0.000 -3.125) 3.125 6.217 ( 0.000 0.000 3.550) 3.550 6.302 ( 0.000 0.000 -12.891) 12.891 6.729 ( 0.000 0.000 5.526) 5.526 6.968 ( 0.000 0.000 -2.780) 2.780 7.577 ( 0.000 0.000 -6.086) 6.086 7.891 ( 0.000 0.000 0.251) 0.251 8.295 ( 0.000 0.000 -1.069) 1.069 8.839 ( 0.000 0.000 2.818) 2.818 8.857 ( 0.000 0.000 1.224) 1.224 9.027 ( 0.000 0.000 -0.728) 0.728 9.051 ( 0.000 0.000 -0.932) 0.932 9.386 ( 0.000 0.000 3.189) 3.189 9.743 ( 0.000 0.000 10.550) 10.550 10.116 ( 0.000 0.000 -1.402) 1.402 10.225 ( 0.000 0.000 -0.569) 0.569 12.120 ( 0.000 0.000 -1.415) 1.415 12.160 ( 0.000 0.000 -4.137) 4.137 12.241 ( 0.000 0.000 -2.922) 2.922 12.395 ( 0.000 0.000 6.728) 6.728 12.441 ( 0.000 0.000 -2.007) 2.007 12.569 ( 0.000 0.000 -1.852) 1.852 12.704 ( 0.000 0.000 -2.257) 2.257 13.262 ( 0.000 0.000 -0.633) 0.633 13.418 ( 0.000 0.000 -2.361) 2.361 13.602 ( 0.000 0.000 8.318) 8.318 13.717 ( 0.000 0.000 5.836) 5.836 14.679 ( 0.000 0.000 0.354) 0.354 20.681 ( 0.000 0.000 3.299) 3.299 20.694 ( 0.000 0.000 2.791) 2.791 20.853 ( 0.000 0.000 -0.923) 0.923 20.876 ( 0.000 0.000 -1.794) 1.794 21.580 ( 0.000 0.000 -0.583) 0.583 21.993 ( 0.000 0.000 -6.466) 6.466 22.258 ( 0.000 0.000 7.114) 7.114 22.259 ( 0.000 0.000 2.532) 2.532 22.427 ( 0.000 0.000 -2.074) 2.074 22.520 ( 0.000 0.000 1.208) 1.208 22.639 ( 0.000 0.000 -3.140) 3.140 22.826 ( 0.000 0.000 -3.124) 3.124 23.085 ( 0.000 0.000 -10.468) 10.468 23.197 ( 0.000 0.000 -0.482) 0.482 23.255 ( 0.000 0.000 -3.179) 3.179 23.443 ( 0.000 0.000 1.557) 1.557 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 4.607 0.000 11.066) 11.987 0.732 ( 5.606 0.000 13.652) 14.758 0.968 ( -2.111 0.000 0.790) 2.254 0.981 ( -0.181 0.000 2.672) 2.678 1.030 ( 0.815 0.000 4.685) 4.755 1.038 ( 0.314 0.000 3.909) 3.922 1.165 ( -3.051 0.000 6.483) 7.165 1.340 ( -2.822 0.000 2.550) 3.803 1.376 ( 4.272 0.000 2.303) 4.853 1.442 ( -8.907 0.000 0.559) 8.924 1.460 ( -0.327 0.000 7.018) 7.026 1.465 ( 0.009 0.000 9.355) 9.355 1.538 ( 6.447 0.000 8.907) 10.995 1.637 ( -1.273 0.000 3.829) 4.035 1.793 ( 3.573 0.000 0.942) 3.696 1.803 ( -8.751 0.000 -0.162) 8.752 2.020 ( -2.817 0.000 3.005) 4.119 2.022 ( 0.276 0.000 19.306) 19.308 2.126 ( 8.720 0.000 12.914) 15.582 2.303 ( 1.733 0.000 1.838) 2.526 2.335 ( 0.436 0.000 -2.707) 2.742 2.384 ( 3.713 0.000 7.203) 8.103 2.412 ( -1.950 0.000 -0.610) 2.043 2.459 ( 1.987 0.000 2.320) 3.055 2.550 ( 1.796 0.000 2.464) 3.050 2.566 ( 4.326 0.000 -2.062) 4.792 2.710 ( -2.779 0.000 2.294) 3.604 2.828 ( 1.668 0.000 0.396) 1.714 2.872 ( -3.285 0.000 1.248) 3.514 2.979 ( 0.391 0.000 -1.142) 1.207 3.173 ( -2.390 0.000 5.510) 6.006 3.261 ( -5.050 0.000 2.449) 5.612 3.330 ( 2.126 0.000 8.692) 8.949 3.375 ( 0.000 0.000 4.663) 4.663 3.489 ( 9.008 0.000 1.618) 9.152 3.693 ( -0.521 0.000 0.512) 0.731 3.799 ( 1.556 0.000 1.191) 1.960 3.806 ( 1.015 0.000 2.184) 2.408 4.047 ( -4.047 0.000 0.542) 4.083 4.051 ( -0.927 0.000 0.638) 1.125 4.133 ( 2.540 0.000 0.760) 2.651 4.161 ( 1.096 0.000 1.088) 1.544 4.281 ( -2.683 0.000 3.008) 4.031 4.319 ( -3.395 0.000 -2.395) 4.154 4.625 ( 2.058 0.000 2.354) 3.127 4.915 ( -3.312 0.000 -2.916) 4.413 4.949 ( -0.104 0.000 5.474) 5.475 5.026 ( -0.980 0.000 -8.878) 8.932 5.517 ( 0.975 0.000 -10.692) 10.736 5.595 ( 8.047 0.000 -9.075) 12.129 5.730 ( -3.764 0.000 -5.967) 7.056 5.858 ( 2.813 0.000 -0.463) 2.851 5.965 ( 0.022 0.000 -2.968) 2.968 6.224 ( 0.106 0.000 0.428) 0.441 6.294 ( -0.257 0.000 -9.778) 9.782 6.669 ( -5.283 0.000 7.701) 9.339 7.002 ( 3.624 0.000 -2.727) 4.535 7.592 ( 1.792 0.000 -5.811) 6.081 7.760 ( -11.865 0.000 -0.124) 11.866 8.172 ( -10.238 0.000 -1.782) 10.391 8.871 ( 3.325 0.000 2.562) 4.197 8.926 ( 6.965 0.000 2.308) 7.338 9.144 ( 12.209 0.000 -0.469) 12.218 9.271 ( 16.823 0.000 -3.279) 17.140 9.349 ( -3.476 0.000 2.863) 4.503 9.691 ( -5.339 0.000 10.239) 11.547 10.074 ( -4.381 0.000 -1.344) 4.582 10.180 ( -4.615 0.000 -0.688) 4.666 12.135 ( 1.443 0.000 -2.059) 2.514 12.166 ( 0.584 0.000 -3.837) 3.881 12.237 ( -0.354 0.000 -3.087) 3.108 12.332 ( -3.957 0.000 2.010) 4.438 12.473 ( 1.956 0.000 -0.583) 2.041 12.653 ( 7.534 0.000 1.160) 7.622 12.686 ( -1.791 0.000 -2.212) 2.846 13.249 ( -1.641 0.000 0.091) 1.644 13.417 ( -0.087 0.000 -2.143) 2.144 13.543 ( -4.912 0.000 6.583) 8.213 13.754 ( 3.144 0.000 7.295) 7.943 14.510 ( -15.013 0.000 7.448) 16.759 20.678 ( -0.203 0.000 3.158) 3.164 20.688 ( -0.408 0.000 2.552) 2.584 20.895 ( 1.903 0.000 -1.985) 2.749 20.935 ( 5.953 0.000 -5.354) 8.007 21.627 ( 4.656 0.000 -2.640) 5.352 21.977 ( -1.680 0.000 -6.926) 7.127 22.262 ( 0.300 0.000 3.070) 3.084 22.262 ( 0.403 0.000 6.878) 6.890 22.459 ( 3.072 0.000 -2.983) 4.282 22.531 ( 1.206 0.000 2.045) 2.375 22.641 ( 0.334 0.000 -3.310) 3.327 22.834 ( 0.797 0.000 -3.069) 3.171 23.051 ( -3.108 0.000 -9.053) 9.572 23.179 ( -3.155 0.000 0.862) 3.270 23.265 ( 0.701 0.000 -4.141) 4.200 23.328 ( -9.120 0.000 2.807) 9.542 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 3.522 0.000 3.678) 5.092 0.824 ( 2.158 0.000 5.919) 6.300 0.960 ( 2.032 0.000 1.821) 2.729 0.986 ( 0.454 0.000 2.674) 2.712 1.049 ( 1.190 0.000 5.638) 5.762 1.073 ( 3.959 0.000 7.351) 8.350 1.136 ( 0.164 0.000 4.584) 4.587 1.261 ( -5.755 0.000 3.315) 6.641 1.294 ( -5.267 0.000 -2.052) 5.653 1.407 ( -3.001 0.000 -0.836) 3.115 1.469 ( 0.646 0.000 6.717) 6.748 1.479 ( 2.252 0.000 8.865) 9.146 1.580 ( -6.919 0.000 3.307) 7.669 1.605 ( -2.156 0.000 5.669) 6.065 1.720 ( 7.001 0.000 3.922) 8.025 1.859 ( 3.323 0.000 2.675) 4.266 1.991 ( -1.075 0.000 7.294) 7.373 1.996 ( -2.862 0.000 12.050) 12.386 2.295 ( 7.703 0.000 9.288) 12.067 2.339 ( 0.913 0.000 -2.915) 3.054 2.366 ( 3.472 0.000 3.850) 5.184 2.378 ( -0.915 0.000 2.103) 2.293 2.468 ( 4.651 0.000 8.466) 9.659 2.472 ( -0.140 0.000 4.755) 4.757 2.568 ( -1.415 0.000 4.434) 4.655 2.615 ( -0.010 0.000 0.058) 0.059 2.658 ( -0.852 0.000 2.214) 2.372 2.808 ( -4.410 0.000 7.957) 9.097 2.873 ( 2.894 0.000 -0.326) 2.912 2.964 ( -1.257 0.000 -2.645) 2.928 3.138 ( -1.109 0.000 3.180) 3.368 3.170 ( -3.906 0.000 2.138) 4.453 3.354 ( 0.532 0.000 5.675) 5.700 3.363 ( -0.612 0.000 4.045) 4.091 3.641 ( 5.131 0.000 0.716) 5.181 3.692 ( 0.150 0.000 -0.519) 0.540 3.830 ( 1.493 0.000 2.172) 2.635 3.847 ( 2.498 0.000 1.911) 3.145 3.993 ( -0.072 0.000 0.681) 0.685 4.049 ( 0.977 0.000 0.745) 1.229 4.165 ( -0.847 0.000 3.563) 3.662 4.176 ( 1.811 0.000 -1.247) 2.199 4.207 ( -4.885 0.000 1.898) 5.240 4.245 ( -3.673 0.000 -5.228) 6.390 4.681 ( 3.749 0.000 -1.357) 3.987 4.851 ( -3.952 0.000 -5.173) 6.510 4.949 ( 0.133 0.000 4.427) 4.429 4.982 ( -2.316 0.000 -3.360) 4.081 5.543 ( 1.838 0.000 -9.325) 9.504 5.656 ( -3.876 0.000 -7.321) 8.284 5.793 ( 11.381 0.000 -9.965) 15.127 5.901 ( 1.668 0.000 1.047) 1.969 5.957 ( -0.692 0.000 -1.964) 2.082 6.170 ( -5.879 0.000 -9.768) 11.401 6.336 ( 4.615 0.000 1.679) 4.910 6.559 ( -5.948 0.000 8.525) 10.395 7.106 ( 7.264 0.000 -2.389) 7.647 7.509 ( -13.281 0.000 -0.808) 13.306 7.655 ( 4.973 0.000 -5.277) 7.251 7.968 ( -10.574 0.000 -3.622) 11.177 8.961 ( 6.004 0.000 2.329) 6.440 9.106 ( 11.279 0.000 4.648) 12.199 9.225 ( -6.168 0.000 2.605) 6.696 9.445 ( 15.240 0.000 -0.440) 15.246 9.544 ( -9.024 0.000 8.846) 12.636 9.595 ( 15.053 0.000 -3.706) 15.503 9.946 ( -9.189 0.000 -1.076) 9.252 10.054 ( -8.492 0.000 -1.317) 8.594 12.166 ( 1.523 0.000 -2.790) 3.179 12.180 ( 0.805 0.000 -2.938) 3.046 12.229 ( -0.357 0.000 -3.562) 3.580 12.269 ( -2.617 0.000 -0.823) 2.744 12.517 ( 2.766 0.000 -1.140) 2.992 12.639 ( -3.037 0.000 -2.022) 3.649 12.823 ( 9.883 0.000 3.617) 10.524 13.178 ( -6.369 0.000 2.722) 6.926 13.416 ( 0.059 0.000 -1.453) 1.455 13.458 ( -3.231 0.000 2.992) 4.404 13.834 ( 5.541 0.000 9.482) 10.983 14.212 ( -14.670 0.000 13.157) 19.706 20.676 ( -0.043 0.000 2.882) 2.882 20.681 ( -0.268 0.000 2.456) 2.470 20.942 ( 2.841 0.000 -2.786) 3.979 21.007 ( 1.188 0.000 -6.628) 6.734 21.737 ( 6.265 0.000 -6.732) 9.196 21.929 ( -3.402 0.000 -7.914) 8.615 22.268 ( 0.308 0.000 4.024) 4.036 22.270 ( 0.329 0.000 6.100) 6.109 22.525 ( 3.321 0.000 -3.809) 5.054 22.563 ( 1.665 0.000 2.222) 2.777 22.662 ( 2.547 0.000 -1.548) 2.981 22.850 ( 0.319 0.000 -1.783) 1.812 22.983 ( -3.632 0.000 -7.166) 8.034 23.009 ( -11.297 0.000 4.963) 12.339 23.250 ( -0.185 0.000 -2.218) 2.225 23.271 ( -0.125 0.000 -4.746) 4.748 ======================= Grid point 73 (28/60) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -1.642 0.000 0.764) 1.811 0.819 ( 1.642 0.000 0.764) 1.811 0.990 ( -0.267 0.000 2.865) 2.877 0.990 ( 0.267 0.000 2.865) 2.877 1.109 ( -3.523 0.000 7.321) 8.125 1.109 ( 3.523 0.000 7.321) 8.125 1.167 ( -2.800 0.000 2.786) 3.950 1.167 ( 2.800 0.000 2.786) 3.950 1.281 ( -6.011 0.000 -1.329) 6.156 1.281 ( 6.011 0.000 -1.329) 6.156 1.486 ( -1.187 0.000 4.919) 5.060 1.486 ( 1.187 0.000 4.919) 5.060 1.555 ( -2.762 0.000 8.007) 8.470 1.555 ( 2.762 0.000 8.007) 8.470 1.857 ( -5.302 0.000 1.592) 5.535 1.857 ( 5.302 0.000 1.592) 5.535 1.965 ( -1.164 0.000 9.921) 9.989 1.965 ( 1.164 0.000 9.921) 9.989 2.349 ( -0.253 0.000 -0.508) 0.568 2.349 ( 0.253 0.000 -0.508) 0.568 2.408 ( -1.334 0.000 2.066) 2.459 2.408 ( 1.334 0.000 2.066) 2.459 2.490 ( -3.464 0.000 8.319) 9.011 2.490 ( 3.464 0.000 8.319) 9.011 2.572 ( -4.294 0.000 7.591) 8.721 2.572 ( 4.294 0.000 7.591) 8.721 2.703 ( -4.968 0.000 7.571) 9.056 2.703 ( 4.968 0.000 7.571) 9.056 2.930 ( -2.692 0.000 -2.678) 3.798 2.930 ( 2.692 0.000 -2.678) 3.798 3.130 ( -0.393 0.000 1.815) 1.857 3.130 ( 0.393 0.000 1.815) 1.857 3.358 ( -0.075 0.000 3.834) 3.835 3.358 ( 0.075 0.000 3.834) 3.835 3.689 ( -0.795 0.000 0.391) 0.886 3.689 ( 0.795 0.000 0.391) 0.886 3.854 ( -1.009 0.000 2.588) 2.778 3.854 ( 1.009 0.000 2.588) 2.778 4.057 ( -3.263 0.000 0.992) 3.411 4.057 ( 3.263 0.000 0.992) 3.411 4.133 ( -0.251 0.000 1.842) 1.859 4.133 ( 0.251 0.000 1.842) 1.859 4.202 ( -1.214 0.000 -4.037) 4.215 4.202 ( 1.214 0.000 -4.037) 4.215 4.764 ( -4.807 0.000 -5.100) 7.008 4.764 ( 4.807 0.000 -5.100) 7.008 4.956 ( -0.674 0.000 2.197) 2.298 4.956 ( 0.674 0.000 2.197) 2.298 5.589 ( -3.051 0.000 -8.209) 8.757 5.589 ( 3.051 0.000 -8.209) 8.757 5.923 ( -0.365 0.000 -0.499) 0.618 5.923 ( 0.365 0.000 -0.499) 0.618 6.018 ( -9.295 0.000 -10.474) 14.004 6.018 ( 9.295 0.000 -10.474) 14.004 6.444 ( -6.151 0.000 6.116) 8.674 6.444 ( 6.151 0.000 6.116) 8.674 7.278 ( -10.711 0.000 -1.658) 10.838 7.278 ( 10.711 0.000 -1.658) 10.838 7.784 ( -8.457 0.000 -4.698) 9.674 7.784 ( 8.457 0.000 -4.698) 9.674 9.091 ( -7.312 0.000 2.341) 7.678 9.091 ( 7.312 0.000 2.341) 7.678 9.333 ( -12.044 0.000 7.230) 14.047 9.333 ( 12.044 0.000 7.230) 14.047 9.727 ( -13.546 0.000 -0.704) 13.564 9.727 ( 13.546 0.000 -0.704) 13.564 9.859 ( -12.022 0.000 -2.652) 12.311 9.859 ( 12.022 0.000 -2.652) 12.311 12.186 ( -0.443 0.000 -2.484) 2.523 12.186 ( 0.443 0.000 -2.484) 2.523 12.233 ( -1.058 0.000 -3.099) 3.274 12.233 ( 1.058 0.000 -3.099) 3.274 12.576 ( -3.356 0.000 -1.636) 3.733 12.576 ( 3.356 0.000 -1.636) 3.733 13.016 ( -9.932 0.000 4.364) 10.848 13.016 ( 9.932 0.000 4.364) 10.848 13.423 ( -0.796 0.000 -0.048) 0.798 13.423 ( 0.796 0.000 -0.048) 0.798 13.978 ( -9.797 0.000 12.187) 15.637 13.978 ( 9.797 0.000 12.187) 15.637 20.677 ( -0.174 0.000 2.620) 2.626 20.677 ( 0.174 0.000 2.620) 2.626 20.993 ( -2.165 0.000 -4.498) 4.992 20.993 ( 2.165 0.000 -4.498) 4.992 21.847 ( -5.098 0.000 -8.373) 9.803 21.847 ( 5.098 0.000 -8.373) 9.803 22.273 ( -0.087 0.000 5.027) 5.028 22.273 ( 0.087 0.000 5.027) 5.028 22.569 ( -1.118 0.000 -2.094) 2.374 22.569 ( 1.118 0.000 -2.094) 2.374 22.763 ( -7.749 0.000 4.852) 9.142 22.763 ( 7.749 0.000 4.852) 9.142 22.926 ( -1.807 0.000 -5.480) 5.770 22.926 ( 1.807 0.000 -5.480) 5.770 23.261 ( -0.828 0.000 -4.042) 4.126 23.261 ( 0.828 0.000 -4.042) 4.126 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 0.000 3.574 11.891) 12.417 0.761 ( 0.000 6.987 12.492) 14.313 0.965 ( 0.000 -2.888 1.915) 3.465 0.983 ( 0.000 -0.086 3.242) 3.243 1.025 ( 0.000 -0.196 3.905) 3.910 1.032 ( 0.000 -0.553 3.522) 3.566 1.192 ( 0.000 -3.189 7.171) 7.848 1.244 ( 0.000 -4.109 5.521) 6.882 1.343 ( 0.000 -1.420 4.059) 4.300 1.417 ( 0.000 -2.368 2.632) 3.540 1.452 ( 0.000 -0.376 10.140) 10.147 1.478 ( 0.000 0.259 5.307) 5.314 1.600 ( 0.000 -0.759 6.229) 6.275 1.670 ( 0.000 -4.692 1.147) 4.830 1.721 ( 0.000 5.939 3.946) 7.131 1.899 ( 0.000 3.085 -1.199) 3.310 2.021 ( 0.000 0.236 1.382) 1.402 2.064 ( 0.000 5.027 32.020) 32.412 2.169 ( 0.000 5.254 2.613) 5.868 2.275 ( 0.000 -1.734 -1.452) 2.262 2.326 ( 0.000 0.033 -2.245) 2.246 2.387 ( 0.000 1.720 5.283) 5.556 2.402 ( 0.000 1.573 5.705) 5.917 2.453 ( 0.000 0.228 -1.790) 1.804 2.516 ( 0.000 -1.006 0.826) 1.301 2.553 ( 0.000 1.739 1.651) 2.397 2.745 ( 0.000 0.659 0.995) 1.193 2.762 ( 0.000 -2.369 -1.811) 2.982 2.959 ( 0.000 1.192 3.785) 3.968 2.962 ( 0.000 0.806 0.237) 0.840 3.192 ( 0.000 -1.466 4.335) 4.576 3.200 ( 0.000 -5.914 11.748) 13.152 3.356 ( 0.000 1.290 7.048) 7.165 3.406 ( 0.000 4.375 -3.726) 5.746 3.466 ( 0.000 4.798 3.762) 6.097 3.703 ( 0.000 -4.864 2.473) 5.457 3.814 ( 0.000 5.480 1.562) 5.698 3.820 ( 0.000 3.401 -0.679) 3.469 4.055 ( 0.000 -2.299 -1.404) 2.694 4.068 ( 0.000 -0.188 -2.958) 2.964 4.097 ( 0.000 -0.684 2.682) 2.768 4.126 ( 0.000 -0.541 4.097) 4.133 4.297 ( 0.000 -0.928 3.751) 3.864 4.337 ( 0.000 -1.701 -1.528) 2.287 4.671 ( 0.000 3.822 -1.762) 4.208 4.856 ( 0.000 -5.504 2.327) 5.976 4.984 ( 0.000 0.980 -6.640) 6.712 5.061 ( 0.000 2.932 -0.735) 3.023 5.491 ( 0.000 -2.242 -11.729) 11.941 5.502 ( 0.000 -0.160 -8.722) 8.724 5.829 ( 0.000 2.830 -0.432) 2.863 5.836 ( 0.000 2.871 -4.602) 5.424 5.963 ( 0.000 0.108 -3.084) 3.086 6.177 ( 0.000 -3.614 2.551) 4.424 6.333 ( 0.000 3.008 -10.386) 10.812 6.666 ( 0.000 -5.181 5.913) 7.862 7.001 ( 0.000 3.240 -2.782) 4.271 7.480 ( 0.000 -8.005 -5.125) 9.505 7.945 ( 0.000 4.247 -0.551) 4.283 8.251 ( 0.000 -3.850 -1.065) 3.995 8.833 ( 0.000 -0.473 2.780) 2.820 8.846 ( 0.000 -0.881 1.644) 1.865 9.034 ( 0.000 0.626 -0.808) 1.022 9.056 ( 0.000 0.355 -0.958) 1.021 9.416 ( 0.000 2.937 3.759) 4.770 9.709 ( 0.000 -3.133 9.698) 10.191 10.137 ( 0.000 1.614 -1.928) 2.514 10.217 ( 0.000 -0.733 -0.780) 1.070 12.155 ( 0.000 3.061 -1.983) 3.647 12.175 ( 0.000 0.592 -2.444) 2.515 12.297 ( 0.000 4.343 -5.316) 6.865 12.359 ( 0.000 -2.925 5.812) 6.507 12.489 ( 0.000 4.083 -3.263) 5.227 12.594 ( 0.000 3.191 -2.300) 3.934 12.696 ( 0.000 -0.900 -2.553) 2.707 13.160 ( 0.000 -8.829 -2.394) 9.147 13.415 ( 0.000 2.139 -0.122) 2.142 13.685 ( 0.000 -2.974 5.521) 6.271 13.747 ( 0.000 10.348 8.890) 13.643 14.530 ( 0.000 -12.233 6.270) 13.746 20.705 ( 0.000 1.782 1.403) 2.268 20.798 ( 0.000 7.258 -2.228) 7.592 20.823 ( 0.000 -1.587 -1.677) 2.309 20.911 ( 0.000 1.887 -1.606) 2.478 21.708 ( 0.000 11.547 -1.994) 11.718 22.001 ( 0.000 0.986 -6.015) 6.095 22.181 ( 0.000 -4.822 1.480) 5.043 22.316 ( 0.000 1.882 5.457) 5.773 22.394 ( 0.000 -1.416 -0.588) 1.533 22.500 ( 0.000 -1.840 1.258) 2.229 22.614 ( 0.000 -0.615 -2.167) 2.252 22.930 ( 0.000 7.443 -3.330) 8.154 23.087 ( 0.000 0.427 -9.217) 9.227 23.147 ( 0.000 -5.643 0.929) 5.719 23.246 ( 0.000 -1.149 -2.881) 3.101 23.300 ( 0.000 -10.598 3.337) 11.111 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.17 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.855 1.028 13.174) 13.241 0.824 ( 3.665 4.703 7.792) 9.812 0.934 ( -1.945 -2.798 1.356) 3.667 0.987 ( 0.281 0.264 3.251) 3.273 1.012 ( -0.248 -1.057 3.922) 4.069 1.063 ( 2.476 1.216 4.568) 5.336 1.142 ( -2.217 -1.741 7.157) 7.692 1.306 ( -0.228 -3.608 5.851) 6.877 1.326 ( -0.030 -1.694 2.270) 2.833 1.416 ( -0.114 -2.702 1.391) 3.041 1.451 ( 0.460 -0.303 9.689) 9.704 1.511 ( 2.666 -0.415 5.953) 6.535 1.530 ( -3.770 2.609 3.028) 5.495 1.664 ( -0.351 -0.643 5.504) 5.553 1.733 ( -0.728 0.003 5.922) 5.967 1.862 ( -3.734 2.824 -2.797) 5.454 1.989 ( -1.743 0.840 8.455) 8.673 2.108 ( 0.110 3.245 15.900) 16.228 2.156 ( 2.860 2.651 6.805) 7.843 2.296 ( 1.782 0.361 4.841) 5.171 2.333 ( 0.641 -0.656 -1.193) 1.505 2.404 ( -0.604 -0.639 -0.329) 0.939 2.414 ( 1.221 2.088 7.357) 7.745 2.474 ( 2.932 -0.494 0.990) 3.134 2.533 ( 1.455 -1.330 0.503) 2.034 2.570 ( 1.726 0.937 1.752) 2.632 2.711 ( -1.808 0.095 0.263) 1.829 2.790 ( 1.138 -0.843 -0.950) 1.705 2.928 ( -1.279 2.572 0.887) 3.006 2.979 ( -0.032 0.116 2.964) 2.966 3.163 ( -1.100 -0.735 4.738) 4.919 3.248 ( 2.600 -5.169 9.072) 10.760 3.319 ( -4.024 4.597 4.494) 7.584 3.394 ( 0.194 1.545 1.754) 2.346 3.544 ( 6.148 3.142 1.839) 7.145 3.710 ( 0.870 -3.944 2.798) 4.914 3.765 ( -2.570 2.825 -1.126) 3.982 3.849 ( 1.194 2.551 0.955) 2.974 4.027 ( -2.080 -0.536 -0.607) 2.232 4.062 ( -0.242 0.552 0.657) 0.892 4.121 ( 1.662 -1.802 1.602) 2.928 4.157 ( 2.278 0.451 0.868) 2.479 4.255 ( -3.723 -1.671 1.463) 4.335 4.325 ( -1.645 -0.043 -0.533) 1.729 4.660 ( -0.282 2.154 -1.287) 2.525 4.868 ( 0.984 -4.697 2.880) 5.597 4.943 ( -3.432 1.245 -5.378) 6.500 5.040 ( -2.690 0.522 -3.376) 4.348 5.510 ( 2.081 -0.309 -10.203) 10.417 5.576 ( 6.635 -1.049 -9.305) 11.477 5.791 ( -1.872 4.365 -5.013) 6.905 5.878 ( 2.341 1.642 -0.091) 2.861 5.964 ( -0.082 0.117 -2.931) 2.934 6.197 ( 1.853 -2.883 2.248) 4.099 6.319 ( -1.427 2.709 -9.928) 10.389 6.622 ( -4.175 -4.139 6.766) 8.964 7.032 ( 3.334 2.984 -2.742) 5.247 7.489 ( 0.818 -7.962 -4.673) 9.268 7.821 ( -10.772 4.257 -1.005) 11.626 8.123 ( -10.614 -4.166 -1.258) 11.472 8.872 ( 3.852 0.146 2.754) 4.737 8.916 ( 6.794 -0.918 2.746) 7.385 9.159 ( 12.697 1.335 -0.872) 12.796 9.260 ( 16.358 -1.026 -2.869) 16.640 9.378 ( -3.702 2.955 3.504) 5.892 9.659 ( -5.160 -2.969 9.385) 11.114 10.094 ( -4.550 1.520 -1.713) 5.094 10.173 ( -4.501 -0.638 -0.966) 4.648 12.157 ( 0.397 1.628 -2.073) 2.666 12.196 ( 1.902 2.106 -2.726) 3.935 12.276 ( -2.055 1.886 -2.330) 3.634 12.346 ( -0.867 2.343 0.114) 2.500 12.507 ( 1.162 3.216 -2.501) 4.237 12.638 ( 4.004 -0.219 -0.775) 4.084 12.686 ( -0.465 -0.491 -2.060) 2.169 13.137 ( -2.516 -9.118 -1.845) 9.637 13.423 ( 0.921 2.641 0.220) 2.806 13.652 ( -3.360 3.676 5.855) 7.687 13.760 ( 1.616 3.508 8.531) 9.365 14.402 ( -11.798 -9.267 10.013) 18.037 20.705 ( 0.011 1.896 1.400) 2.356 20.744 ( -2.216 3.926 0.561) 4.543 20.890 ( 2.991 0.348 -2.621) 3.992 20.951 ( 3.626 0.832 -4.612) 5.925 21.732 ( 2.432 9.336 -3.615) 10.303 21.984 ( -1.754 0.795 -6.458) 6.739 22.195 ( 1.264 -4.294 1.955) 4.885 22.309 ( -0.819 1.070 5.165) 5.338 22.418 ( 2.271 -1.811 -1.223) 3.151 22.508 ( 0.926 -1.849 2.372) 3.147 22.618 ( 0.495 -0.823 -2.909) 3.063 22.936 ( 0.561 7.323 -3.198) 8.011 23.032 ( -5.024 -3.033 -2.554) 6.400 23.140 ( -2.473 -3.285 -0.908) 4.212 23.245 ( -2.679 -4.513 -0.727) 5.298 23.253 ( -0.106 -2.232 -2.602) 3.430 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 4.404 -2.157 8.688) 9.977 0.840 ( -1.458 -0.429 2.502) 2.928 0.939 ( 1.990 -1.058 2.237) 3.176 0.983 ( -0.630 -0.690 3.287) 3.417 1.024 ( 1.311 -0.910 4.853) 5.109 1.121 ( -0.251 -1.302 6.653) 6.784 1.125 ( 3.550 2.385 5.648) 7.084 1.242 ( -3.747 -0.461 4.166) 5.622 1.293 ( -2.996 0.104 -0.773) 3.096 1.417 ( -1.512 -1.791 2.554) 3.466 1.469 ( -0.011 0.686 7.044) 7.077 1.484 ( 1.035 1.834 3.287) 3.903 1.574 ( 1.099 -0.974 6.471) 6.635 1.633 ( -6.484 2.114 4.829) 8.356 1.689 ( 3.863 -1.304 5.188) 6.598 1.844 ( 0.172 -1.731 -0.218) 1.754 1.973 ( 0.050 1.657 11.730) 11.847 2.063 ( -3.187 2.537 9.204) 10.065 2.229 ( 2.905 -3.970 3.935) 6.300 2.317 ( -1.820 -3.776 5.050) 6.562 2.349 ( 3.188 -0.120 3.280) 4.576 2.415 ( 1.378 2.253 0.283) 2.656 2.456 ( 2.860 0.108 7.741) 8.253 2.504 ( 0.600 -1.042 3.648) 3.841 2.563 ( 1.259 -1.818 1.354) 2.592 2.587 ( -0.747 1.677 2.971) 3.493 2.707 ( 1.844 2.755 1.584) 3.674 2.792 ( -0.715 1.301 2.583) 2.979 2.920 ( -0.088 0.952 -0.534) 1.096 2.952 ( -2.432 -0.016 1.489) 2.851 3.158 ( 0.763 2.378 3.194) 4.054 3.242 ( -3.400 5.779 3.346) 7.494 3.292 ( 2.107 -3.472 7.459) 8.493 3.378 ( -1.864 0.576 4.203) 4.634 3.649 ( 3.631 -0.038 0.687) 3.696 3.720 ( -1.208 2.200 0.040) 2.511 3.762 ( 3.646 -4.979 1.827) 6.436 3.863 ( -0.088 -0.063 1.679) 1.682 3.997 ( -0.248 1.043 0.009) 1.072 4.072 ( 1.132 1.288 2.166) 2.763 4.144 ( -0.049 -2.553 0.886) 2.703 4.157 ( -3.122 -1.794 1.968) 4.103 4.207 ( 0.543 2.281 -3.019) 3.823 4.276 ( -3.077 1.358 -1.829) 3.828 4.684 ( 2.869 0.418 -2.110) 3.586 4.858 ( -4.506 0.576 -3.745) 5.887 4.895 ( 0.878 -4.250 0.310) 4.351 4.976 ( -3.282 -1.093 -0.984) 3.596 5.560 ( 3.057 1.777 -8.999) 9.669 5.665 ( 0.008 0.511 -7.657) 7.674 5.804 ( 4.524 1.100 -7.968) 9.228 5.911 ( 0.256 -0.693 -1.609) 1.771 5.974 ( 2.640 3.241 -1.356) 4.395 6.200 ( -3.630 2.061 -4.448) 6.100 6.318 ( 3.277 -1.235 -1.555) 3.832 6.527 ( -5.527 -3.021 6.650) 9.159 7.129 ( 6.861 2.367 -2.432) 7.654 7.467 ( -6.175 -4.246 -2.194) 7.808 7.659 ( -1.870 1.005 -3.505) 4.098 7.915 ( -10.533 -4.547 -2.761) 11.800 8.973 ( 6.523 1.075 3.032) 7.273 9.084 ( 9.987 -1.704 5.492) 11.524 9.266 ( -5.516 3.428 2.369) 6.913 9.458 ( 15.439 1.263 -0.821) 15.513 9.519 ( -9.205 -2.353 8.276) 12.600 9.580 ( 15.869 -1.371 -3.573) 16.324 9.962 ( -9.299 1.387 -1.313) 9.493 10.048 ( -8.537 -0.575 -1.598) 8.704 12.172 ( 1.078 0.734 -1.899) 2.304 12.230 ( -1.250 -0.349 -1.670) 2.115 12.243 ( 1.648 4.726 -2.755) 5.713 12.325 ( -1.467 5.658 -3.684) 6.909 12.534 ( 1.849 1.521 -2.195) 3.249 12.633 ( -2.551 -0.553 -2.624) 3.701 12.777 ( 7.728 -3.654 1.733) 8.722 13.060 ( -5.538 -8.888 -0.185) 10.474 13.450 ( 1.913 3.995 1.133) 4.572 13.573 ( -4.416 7.009 4.741) 9.545 13.818 ( 4.703 -1.017 9.561) 10.703 14.155 ( -12.707 -5.160 13.075) 18.949 20.706 ( 0.073 2.209 1.437) 2.636 20.717 ( -0.790 3.139 1.376) 3.518 20.942 ( 2.669 0.090 -2.413) 3.599 21.000 ( 0.890 -0.706 -5.543) 5.658 21.793 ( 3.745 4.929 -6.307) 8.838 21.936 ( -3.163 0.784 -7.289) 7.984 22.223 ( 1.575 -3.459 2.856) 4.754 22.286 ( -1.529 -0.830 4.447) 4.776 22.469 ( 2.784 -2.505 -1.557) 4.056 22.528 ( 0.580 -2.126 2.997) 3.720 22.642 ( 2.577 -1.525 -2.217) 3.726 22.889 ( -8.361 -3.733 5.765) 10.821 22.962 ( 1.120 5.072 -3.811) 6.443 23.061 ( -4.087 2.968 -4.698) 6.898 23.230 ( 0.632 -1.675 -2.917) 3.423 23.257 ( -0.068 -1.429 -4.822) 5.030 ======================= Grid point 80 (32/60) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -3.160 -1.780 3.108) 4.777 0.797 ( 3.160 -1.780 3.108) 4.777 0.967 ( -0.957 -1.845 3.018) 3.664 0.967 ( 0.957 -1.845 3.018) 3.664 1.077 ( -4.031 -1.545 6.570) 7.861 1.077 ( 4.031 -1.545 6.570) 7.861 1.181 ( -3.205 0.715 2.879) 4.367 1.181 ( 3.205 0.715 2.879) 4.367 1.325 ( -5.944 2.782 0.124) 6.564 1.325 ( 5.944 2.782 0.124) 6.564 1.488 ( -1.311 0.045 4.453) 4.642 1.488 ( 1.311 0.045 4.453) 4.642 1.572 ( -0.847 1.992 8.765) 9.029 1.572 ( 0.847 1.992 8.765) 9.029 1.791 ( -5.298 -4.621 2.004) 7.310 1.791 ( 5.298 -4.621 2.004) 7.310 2.005 ( -2.815 2.523 9.418) 10.148 2.005 ( 2.815 2.523 9.418) 10.148 2.275 ( -2.301 -5.324 3.897) 6.988 2.275 ( 2.301 -5.324 3.897) 6.988 2.408 ( -2.376 -0.665 2.724) 3.675 2.408 ( 2.376 -0.665 2.724) 3.675 2.501 ( -1.714 -0.331 3.765) 4.150 2.501 ( 1.714 -0.331 3.765) 4.150 2.573 ( -0.081 0.994 3.619) 3.754 2.573 ( 0.081 0.994 3.619) 3.754 2.760 ( -2.875 4.568 7.189) 8.990 2.760 ( 2.875 4.568 7.189) 8.990 2.918 ( -0.713 -1.064 -2.685) 2.975 2.918 ( 0.713 -1.064 -2.685) 2.975 3.189 ( -2.272 5.045 3.603) 6.603 3.189 ( 2.272 5.045 3.603) 6.603 3.335 ( -2.411 -1.334 4.962) 5.675 3.335 ( 2.411 -1.334 4.962) 5.675 3.693 ( -1.615 -0.188 0.234) 1.643 3.693 ( 1.615 -0.188 0.234) 1.643 3.833 ( -2.947 -2.247 2.715) 4.594 3.833 ( 2.947 -2.247 2.715) 4.594 4.040 ( -4.076 -0.375 -0.091) 4.094 4.040 ( 4.076 -0.375 -0.091) 4.094 4.135 ( -1.691 -0.371 2.795) 3.287 4.135 ( 1.691 -0.371 2.795) 3.287 4.228 ( -1.671 1.963 -3.856) 4.638 4.228 ( 1.671 1.963 -3.856) 4.638 4.761 ( -4.968 0.066 -4.370) 6.617 4.761 ( 4.968 0.066 -4.370) 6.617 4.925 ( -2.084 -2.817 1.285) 3.732 4.925 ( 2.084 -2.817 1.285) 3.732 5.621 ( -3.210 2.783 -7.925) 8.992 5.621 ( 3.210 2.783 -7.925) 8.992 5.883 ( -2.744 -2.509 -4.207) 5.615 5.883 ( 2.744 -2.509 -4.207) 5.615 6.082 ( -7.365 4.753 -5.461) 10.328 6.082 ( 7.365 4.753 -5.461) 10.328 6.416 ( -5.941 -2.607 4.288) 7.777 6.416 ( 5.941 -2.607 4.288) 7.777 7.290 ( -9.761 1.159 -1.797) 9.992 7.290 ( 9.761 1.159 -1.797) 9.992 7.738 ( -7.661 -3.891 -3.968) 9.465 7.738 ( 7.661 -3.891 -3.968) 9.465 9.108 ( -7.047 1.502 4.053) 8.267 9.108 ( 7.047 1.502 4.053) 8.267 9.320 ( -10.874 -1.166 5.822) 12.389 9.320 ( 10.874 -1.166 5.822) 12.389 9.742 ( -13.482 1.324 -0.926) 13.578 9.742 ( 13.482 1.324 -0.926) 13.578 9.850 ( -12.236 -0.837 -2.751) 12.570 9.850 ( 12.236 -0.837 -2.751) 12.570 12.197 ( -1.573 0.324 -1.408) 2.136 12.197 ( 1.573 0.324 -1.408) 2.136 12.288 ( -2.329 5.465 -4.051) 7.190 12.288 ( 2.329 5.465 -4.051) 7.190 12.579 ( -2.831 0.247 -2.392) 3.714 12.579 ( 2.831 0.247 -2.392) 3.714 12.930 ( -7.844 -6.852 1.562) 10.532 12.930 ( 7.844 -6.852 1.562) 10.532 13.498 ( -3.218 5.921 2.681) 7.253 13.498 ( 3.218 5.921 2.681) 7.253 13.946 ( -8.885 -2.863 11.836) 15.074 13.946 ( 8.885 -2.863 11.836) 15.074 20.708 ( -0.233 2.630 1.487) 3.030 20.708 ( 0.233 2.630 1.487) 3.030 20.987 ( -1.863 -0.487 -3.730) 4.197 20.987 ( 1.863 -0.487 -3.730) 4.197 21.867 ( -3.923 1.860 -7.520) 8.684 21.867 ( 3.923 1.860 -7.520) 8.684 22.254 ( -1.702 -2.477 3.677) 4.749 22.254 ( 1.702 -2.477 3.677) 4.749 22.515 ( -1.835 -2.629 -0.164) 3.211 22.515 ( 1.835 -2.629 -0.164) 3.211 22.734 ( -6.967 -2.791 3.530) 8.294 22.734 ( 6.967 -2.791 3.530) 8.294 22.999 ( -2.563 5.354 -4.705) 7.575 22.999 ( 2.563 5.354 -4.705) 7.575 23.247 ( -0.871 -1.287 -4.385) 4.652 23.247 ( 0.871 -1.287 -4.385) 4.652 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.000 4.995 6.811) 8.447 0.869 ( 0.000 -2.789 3.344) 4.354 0.907 ( 0.000 3.154 6.665) 7.373 0.985 ( 0.000 -1.148 3.764) 3.935 0.998 ( 0.000 -1.404 4.576) 4.786 1.013 ( 0.000 -0.940 4.596) 4.691 1.140 ( 0.000 -0.637 6.865) 6.895 1.166 ( 0.000 -2.762 7.657) 8.140 1.343 ( 0.000 1.389 3.988) 4.223 1.377 ( 0.000 -1.636 2.343) 2.857 1.454 ( 0.000 1.147 5.754) 5.868 1.490 ( 0.000 -0.034 2.725) 2.725 1.561 ( 0.000 -3.550 10.526) 11.108 1.569 ( 0.000 -1.941 7.819) 8.057 1.857 ( 0.000 6.079 2.217) 6.471 1.943 ( 0.000 -1.361 -1.585) 2.090 2.072 ( 0.000 5.286 3.027) 6.091 2.145 ( 0.000 0.434 14.418) 14.424 2.220 ( 0.000 0.136 4.470) 4.472 2.241 ( 0.000 -1.970 -0.537) 2.042 2.360 ( 0.000 4.006 10.494) 11.233 2.410 ( 0.000 0.748 7.704) 7.741 2.434 ( 0.000 -1.011 -1.416) 1.740 2.436 ( 0.000 -0.479 0.480) 0.678 2.525 ( 0.000 2.169 3.152) 3.826 2.560 ( 0.000 -0.818 2.807) 2.924 2.742 ( 0.000 0.000 -2.997) 2.997 2.753 ( 0.000 -0.397 -0.883) 0.969 2.958 ( 0.000 -0.847 7.872) 7.918 2.959 ( 0.000 -1.196 8.952) 9.031 3.117 ( 0.000 -0.405 4.882) 4.898 3.151 ( 0.000 -2.355 2.437) 3.389 3.416 ( 0.000 4.272 6.274) 7.590 3.478 ( 0.000 1.111 1.899) 2.200 3.536 ( 0.000 1.469 0.745) 1.647 3.575 ( 0.000 -5.057 0.488) 5.081 3.891 ( 0.000 2.571 -1.326) 2.893 3.909 ( 0.000 1.395 -1.139) 1.802 4.043 ( 0.000 0.659 -0.413) 0.778 4.054 ( 0.000 -0.768 -0.858) 1.151 4.115 ( 0.000 2.255 -0.972) 2.456 4.127 ( 0.000 1.011 2.445) 2.646 4.269 ( 0.000 -1.409 3.435) 3.712 4.284 ( 0.000 -2.897 -0.218) 2.905 4.707 ( 0.000 0.773 -4.567) 4.632 4.753 ( 0.000 -3.865 -0.692) 3.927 5.047 ( 0.000 3.785 -3.594) 5.219 5.092 ( 0.000 -0.197 -1.721) 1.732 5.466 ( 0.000 0.199 -10.685) 10.687 5.487 ( 0.000 -1.234 -10.110) 10.185 5.888 ( 0.000 1.642 -2.093) 2.660 5.892 ( 0.000 1.846 -0.207) 1.857 5.981 ( 0.000 2.666 -2.001) 3.333 6.078 ( 0.000 -5.461 0.605) 5.494 6.423 ( 0.000 5.362 -4.125) 6.765 6.544 ( 0.000 -6.060 2.601) 6.594 7.109 ( 0.000 7.106 -3.142) 7.770 7.288 ( 0.000 -9.581 -3.993) 10.380 8.045 ( 0.000 5.104 -1.231) 5.251 8.153 ( 0.000 -5.135 -1.343) 5.308 8.825 ( 0.000 -0.163 2.647) 2.652 8.829 ( 0.000 -0.571 2.280) 2.350 9.050 ( 0.000 0.722 -0.958) 1.199 9.059 ( 0.000 -0.124 -1.001) 1.009 9.505 ( 0.000 5.293 5.226) 7.438 9.619 ( 0.000 -5.223 7.557) 9.186 10.170 ( 0.000 1.442 -1.896) 2.382 10.197 ( 0.000 -1.148 -1.319) 1.748 12.195 ( 0.000 1.492 -0.293) 1.520 12.215 ( 0.000 1.136 -1.939) 2.247 12.309 ( 0.000 -0.473 2.416) 2.462 12.336 ( 0.000 -0.945 -3.601) 3.723 12.582 ( 0.000 4.318 -3.848) 5.784 12.658 ( 0.000 -2.809 -3.315) 4.345 12.733 ( 0.000 9.531 -5.330) 10.920 12.950 ( 0.000 -10.651 -5.026) 11.777 13.494 ( 0.000 4.883 2.476) 5.475 13.600 ( 0.000 -4.885 4.460) 6.615 13.983 ( 0.000 12.078 11.090) 16.397 14.250 ( 0.000 -13.465 11.360) 17.617 20.750 ( 0.000 2.234 -0.216) 2.245 20.791 ( 0.000 -1.675 -1.608) 2.322 20.908 ( 0.000 3.009 -4.646) 5.535 20.935 ( 0.000 0.133 -2.842) 2.846 21.960 ( 0.000 8.059 -4.607) 9.282 22.070 ( 0.000 -5.092 -2.527) 5.684 22.074 ( 0.000 8.629 -3.999) 9.511 22.274 ( 0.000 -6.787 0.038) 6.787 22.402 ( 0.000 1.692 0.893) 1.913 22.450 ( 0.000 -2.638 1.247) 2.918 22.679 ( 0.000 7.772 4.387) 8.925 22.916 ( 0.000 -13.686 8.069) 15.887 23.072 ( 0.000 5.146 -3.789) 6.391 23.118 ( 0.000 3.126 -5.632) 6.441 23.155 ( 0.000 -4.081 -2.472) 4.772 23.200 ( 0.000 -3.417 -3.318) 4.763 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.17 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -2.262 4.785 8.577) 10.078 0.835 ( -2.883 -4.429 3.570) 6.377 0.924 ( 1.389 3.208 5.069) 6.157 0.983 ( -0.614 -1.717 3.711) 4.134 0.997 ( 0.796 0.698 3.780) 3.925 1.038 ( 1.668 -3.139 5.046) 6.172 1.149 ( 1.489 2.441 7.019) 7.579 1.218 ( 2.964 -4.116 7.061) 8.694 1.325 ( -1.619 1.353 3.233) 3.861 1.364 ( -1.282 -2.153 2.191) 3.329 1.460 ( 0.739 1.655 5.606) 5.892 1.501 ( 1.539 -0.950 4.051) 4.436 1.563 ( 0.087 0.333 7.932) 7.939 1.587 ( 1.409 -3.324 8.684) 9.404 1.821 ( -3.384 5.243 3.143) 6.987 1.892 ( -4.498 -0.850 -1.809) 4.922 2.051 ( -1.508 4.676 6.594) 8.223 2.131 ( -1.926 -1.516 11.613) 11.869 2.198 ( -1.159 1.645 3.465) 4.007 2.265 ( -0.522 -4.240 4.579) 6.263 2.350 ( -0.607 2.529 4.522) 5.217 2.382 ( 0.127 -1.031 2.088) 2.332 2.450 ( 1.096 1.292 4.415) 4.729 2.469 ( 1.287 0.119 2.234) 2.581 2.530 ( 0.918 1.388 1.862) 2.497 2.567 ( 1.253 -1.376 2.174) 2.862 2.732 ( 0.431 2.073 -0.584) 2.197 2.781 ( 2.060 -1.400 -0.295) 2.508 2.954 ( -0.615 0.537 5.183) 5.247 2.974 ( 0.263 -0.858 5.943) 6.011 3.149 ( 3.087 -0.050 5.041) 5.912 3.170 ( 2.350 -1.949 4.716) 5.618 3.411 ( -1.112 4.048 6.906) 8.082 3.451 ( -1.877 2.222 1.420) 3.237 3.570 ( 2.741 -0.733 0.916) 2.982 3.593 ( 2.081 -4.230 0.637) 4.757 3.849 ( -4.155 3.147 -0.848) 5.281 3.881 ( -2.066 0.052 -0.392) 2.103 4.049 ( 0.028 2.189 0.953) 2.387 4.071 ( 1.365 0.200 -1.279) 1.881 4.082 ( -0.693 -0.511 2.937) 3.061 4.142 ( -0.942 -2.945 -0.560) 3.142 4.255 ( 0.337 2.221 0.321) 2.269 4.306 ( 0.263 -1.912 -0.078) 1.931 4.694 ( -0.543 1.841 -3.103) 3.649 4.762 ( 0.867 -4.653 -0.425) 4.752 4.993 ( -4.933 2.740 -3.798) 6.802 5.035 ( -4.930 -1.093 -1.919) 5.402 5.520 ( 4.637 1.399 -10.088) 11.190 5.554 ( 5.889 -1.374 -9.967) 11.658 5.868 ( -1.504 2.498 -3.179) 4.313 5.898 ( -0.233 -0.376 -1.426) 1.493 6.001 ( 2.407 4.147 -0.725) 4.850 6.108 ( 3.088 -5.222 1.024) 6.152 6.403 ( -2.124 5.077 -4.301) 6.984 6.517 ( -2.818 -5.520 2.422) 6.654 7.133 ( 2.663 6.734 -3.061) 7.862 7.304 ( 1.665 -9.115 -3.785) 10.009 7.916 ( -11.109 4.838 -1.219) 12.178 8.021 ( -11.159 -5.167 -1.097) 12.347 8.879 ( 5.048 0.531 3.154) 5.976 8.895 ( 6.168 -0.957 3.248) 7.036 9.194 ( 13.665 1.873 -1.532) 13.878 9.232 ( 14.952 -1.636 -2.127) 15.191 9.466 ( -4.004 5.093 4.938) 8.146 9.574 ( -4.632 -4.939 7.255) 9.924 10.126 ( -4.559 1.495 -1.779) 5.117 10.154 ( -4.428 -1.158 -1.455) 4.802 12.188 ( -0.263 1.598 -0.452) 1.681 12.222 ( -0.002 -1.036 -0.740) 1.273 12.310 ( 1.363 3.436 -0.677) 3.758 12.376 ( 3.004 -1.480 -2.782) 4.354 12.585 ( 0.117 3.530 -4.078) 5.395 12.646 ( -1.209 -2.022 -3.539) 4.252 12.724 ( -0.625 7.659 -4.012) 8.669 12.926 ( -2.436 -10.476 -4.416) 11.626 13.509 ( 1.559 4.984 2.895) 5.971 13.613 ( 1.264 -4.459 4.803) 6.675 13.941 ( -4.078 10.827 11.030) 15.985 14.176 ( -7.132 -11.470 12.068) 18.112 20.751 ( 0.141 2.151 -0.322) 2.180 20.781 ( -0.764 -0.361 -1.539) 1.756 20.923 ( 1.352 2.154 -2.918) 3.871 20.954 ( 1.589 -0.678 -3.653) 4.041 21.940 ( -1.802 7.633 -4.594) 9.089 22.014 ( -3.044 0.854 -4.545) 5.537 22.119 ( 1.890 0.525 -1.993) 2.797 22.250 ( -2.162 -6.772 0.109) 7.110 22.422 ( 1.927 1.672 1.000) 2.740 22.467 ( 1.671 -2.229 2.569) 3.790 22.668 ( -1.130 6.563 2.839) 7.240 22.864 ( -4.685 -10.825 7.383) 13.915 23.078 ( 0.325 5.424 -2.987) 6.201 23.126 ( 0.379 1.624 -5.163) 5.425 23.165 ( 1.042 -2.707 -3.677) 4.683 23.202 ( 0.393 -3.283 -4.070) 5.244 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.33 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 1.492 2.321 8.841) 9.261 0.792 ( -1.358 -3.589 4.721) 6.084 0.937 ( -0.390 0.798 3.997) 4.095 0.960 ( -1.789 -1.219 4.050) 4.592 1.022 ( 1.908 0.965 3.840) 4.395 1.067 ( 1.155 -2.947 5.009) 5.926 1.176 ( 0.641 2.583 6.090) 6.646 1.230 ( -1.654 -1.834 6.078) 6.561 1.309 ( 0.842 1.429 2.172) 2.733 1.353 ( 0.823 -2.980 3.147) 4.411 1.486 ( 1.545 2.019 5.302) 5.880 1.530 ( -0.330 -0.452 1.617) 1.711 1.576 ( 2.389 1.649 7.371) 7.922 1.612 ( 1.489 -2.006 7.959) 8.341 1.732 ( -5.274 3.593 4.191) 7.635 1.801 ( -5.115 -2.601 -0.175) 5.741 2.035 ( 0.113 3.698 9.526) 10.219 2.088 ( -1.869 -0.368 12.096) 12.245 2.168 ( -1.546 -0.984 2.008) 2.719 2.218 ( -3.251 -4.837 7.004) 9.112 2.362 ( 1.683 1.476 1.871) 2.918 2.410 ( 1.526 -3.135 1.130) 3.666 2.449 ( -0.727 1.133 0.851) 1.593 2.479 ( -0.114 -1.376 1.595) 2.110 2.569 ( 2.745 1.998 2.813) 4.409 2.604 ( 1.792 -0.645 3.569) 4.045 2.770 ( 3.435 3.486 0.862) 4.969 2.828 ( 2.796 -0.441 1.373) 3.146 2.922 ( -2.689 0.931 1.476) 3.206 2.950 ( -2.650 -0.753 2.728) 3.877 3.213 ( 3.538 1.927 5.694) 6.975 3.241 ( 4.318 -1.245 7.625) 8.850 3.369 ( -2.826 5.149 5.782) 8.242 3.412 ( -2.688 1.855 3.003) 4.437 3.617 ( 2.248 -2.000 0.515) 3.053 3.653 ( 3.047 -4.440 -0.388) 5.399 3.774 ( -2.723 2.762 1.538) 4.173 3.834 ( -2.822 -2.578 1.232) 4.016 4.043 ( 0.036 2.988 1.089) 3.180 4.084 ( 0.739 -0.155 3.547) 3.626 4.101 ( 0.232 -1.015 -0.711) 1.261 4.115 ( -0.703 -2.308 1.027) 2.623 4.260 ( -0.098 2.186 -3.026) 3.734 4.287 ( -1.754 -0.366 -2.203) 2.840 4.711 ( 2.448 2.514 -1.729) 3.912 4.791 ( 2.265 -4.847 0.577) 5.381 4.886 ( -5.797 1.939 -4.063) 7.340 4.936 ( -5.026 -2.482 -1.389) 5.775 5.613 ( 4.626 2.882 -8.974) 10.500 5.660 ( 4.189 -1.276 -8.568) 9.622 5.836 ( -1.402 1.845 -5.237) 5.727 5.877 ( -1.829 -1.971 -3.768) 4.629 6.077 ( 5.335 5.672 0.187) 7.789 6.185 ( 4.281 -3.982 2.304) 6.285 6.343 ( -3.679 3.996 -4.682) 7.171 6.442 ( -4.875 -4.798 1.635) 7.033 7.211 ( 5.378 5.431 -2.698) 8.105 7.344 ( 1.853 -6.798 -2.995) 7.656 7.709 ( -8.759 3.692 -1.993) 9.712 7.806 ( -10.435 -5.327 -1.876) 11.866 9.004 ( 7.718 1.795 4.593) 9.159 9.044 ( 8.905 -1.997 5.745) 10.784 9.353 ( -6.281 4.620 3.441) 8.522 9.447 ( -7.366 -4.114 5.677) 10.169 9.497 ( 15.113 2.098 -1.368) 15.319 9.543 ( 15.869 -2.084 -2.606) 16.216 9.996 ( -9.123 1.721 -1.711) 9.440 10.029 ( -8.748 -1.318 -1.876) 9.043 12.189 ( 0.365 1.010 -0.183) 1.090 12.213 ( -0.719 -1.144 0.187) 1.364 12.360 ( 3.400 5.745 -3.301) 7.447 12.428 ( 1.801 1.166 -4.787) 5.246 12.578 ( -0.705 2.556 -4.015) 4.811 12.616 ( -1.806 -1.089 -3.729) 4.284 12.729 ( 1.638 1.424 -1.504) 2.641 12.863 ( -3.969 -9.274 -2.792) 10.467 13.554 ( 3.078 5.272 4.068) 7.336 13.641 ( 1.072 -1.838 5.583) 5.975 13.859 ( -3.201 6.106 10.725) 12.750 14.015 ( -8.787 -7.706 12.277) 16.950 20.755 ( 0.312 2.013 -0.598) 2.123 20.769 ( -0.469 1.061 -1.273) 1.722 20.952 ( 1.568 0.992 -1.644) 2.479 20.978 ( 0.669 -1.297 -3.057) 3.387 21.910 ( -0.849 5.093 -4.935) 7.142 21.957 ( -2.806 0.590 -5.358) 6.077 22.148 ( 1.277 -1.704 -0.985) 2.346 22.207 ( -2.141 -5.614 0.111) 6.009 22.468 ( 2.716 1.763 2.263) 3.951 22.507 ( 2.134 -1.116 6.120) 6.577 22.641 ( -1.150 3.074 -1.004) 3.432 22.760 ( -5.741 -6.975 4.837) 10.247 23.085 ( 0.579 4.958 -2.595) 5.626 23.120 ( -0.860 2.179 -3.722) 4.398 23.190 ( 1.400 -1.693 -5.098) 5.551 23.212 ( 0.414 -2.674 -5.637) 6.252 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -2.090 -0.834 6.847) 7.207 0.766 ( 2.090 -0.834 6.847) 7.207 0.930 ( -0.614 -1.243 4.081) 4.311 0.930 ( 0.614 -1.243 4.081) 4.311 1.062 ( -1.748 -0.127 5.120) 5.411 1.062 ( 1.748 -0.127 5.120) 5.411 1.190 ( -1.725 0.140 4.275) 4.612 1.190 ( 1.725 0.140 4.275) 4.612 1.354 ( -2.073 0.005 4.085) 4.581 1.354 ( 2.073 0.005 4.085) 4.581 1.505 ( -1.035 1.523 0.374) 1.879 1.505 ( 1.035 1.523 0.374) 1.879 1.625 ( -2.218 2.281 10.086) 10.576 1.625 ( 2.218 2.281 10.086) 10.576 1.701 ( -4.195 -3.402 1.683) 5.657 1.701 ( 4.195 -3.402 1.683) 5.657 2.056 ( -1.683 2.263 11.260) 11.608 2.056 ( 1.683 2.263 11.260) 11.608 2.167 ( -1.640 -4.157 4.078) 6.050 2.167 ( 1.640 -4.157 4.078) 6.050 2.399 ( -1.911 0.103 3.019) 3.574 2.399 ( 1.911 0.103 3.019) 3.574 2.463 ( -1.392 -2.061 -1.611) 2.963 2.463 ( 1.392 -2.061 -1.611) 2.963 2.611 ( -1.181 1.550 4.100) 4.539 2.611 ( 1.181 1.550 4.100) 4.539 2.849 ( -4.005 3.041 3.193) 5.957 2.849 ( 4.005 3.041 3.193) 5.957 2.890 ( -2.892 -1.329 -0.638) 3.246 2.890 ( 2.892 -1.329 -0.638) 3.246 3.277 ( -2.346 1.416 8.738) 9.157 3.277 ( 2.346 1.416 8.738) 9.157 3.352 ( -2.747 3.341 3.164) 5.359 3.352 ( 2.747 3.341 3.164) 5.359 3.659 ( -1.935 -2.637 -1.064) 3.440 3.659 ( 1.935 -2.637 -1.064) 3.440 3.779 ( -2.595 -1.783 3.159) 4.460 3.779 ( 2.595 -1.783 3.159) 4.460 4.063 ( -1.890 2.228 0.410) 2.950 4.063 ( 1.890 2.228 0.410) 2.950 4.111 ( -0.856 -1.871 2.717) 3.408 4.111 ( 0.856 -1.871 2.717) 3.408 4.261 ( -0.610 0.883 -3.916) 4.060 4.261 ( 0.610 0.883 -3.916) 4.060 4.782 ( -4.765 2.151 -1.462) 5.429 4.782 ( 4.765 2.151 -1.462) 5.429 4.851 ( -3.814 -3.829 -1.361) 5.573 4.851 ( 3.814 -3.829 -1.361) 5.573 5.681 ( -1.980 2.177 -7.559) 8.111 5.681 ( 1.980 2.177 -7.559) 8.111 5.838 ( -1.712 -1.491 -5.730) 6.163 5.838 ( 1.712 -1.491 -5.730) 6.163 6.186 ( -5.014 4.361 0.331) 6.654 6.186 ( 5.014 4.361 0.331) 6.654 6.344 ( -4.573 -3.607 -0.781) 5.876 6.344 ( 4.573 -3.607 -0.781) 5.876 7.320 ( -4.882 1.244 -2.160) 5.482 7.320 ( 4.882 1.244 -2.160) 5.482 7.657 ( -3.922 -2.780 -2.874) 5.601 7.657 ( 3.922 -2.780 -2.874) 5.601 9.142 ( -4.079 1.253 8.197) 9.242 9.142 ( 4.079 1.253 8.197) 9.242 9.293 ( -5.540 -1.041 2.156) 6.035 9.293 ( 5.540 -1.041 2.156) 6.035 9.775 ( -10.781 1.506 -0.904) 10.923 9.775 ( 10.781 1.506 -0.904) 10.923 9.827 ( -10.302 -1.218 -3.236) 10.867 9.827 ( 10.302 -1.218 -3.236) 10.867 12.199 ( -0.660 0.021 0.139) 0.674 12.199 ( 0.660 0.021 0.139) 0.674 12.421 ( -2.436 5.518 -5.338) 8.055 12.421 ( 2.436 5.518 -5.338) 8.055 12.582 ( -1.417 -0.060 -3.483) 3.761 12.582 ( 1.417 -0.060 -3.483) 3.761 12.785 ( -3.867 -5.494 -1.212) 6.827 12.785 ( 3.867 -5.494 -1.212) 6.827 13.619 ( -3.208 4.384 5.464) 7.705 13.619 ( 3.208 4.384 5.464) 7.705 13.875 ( -5.038 -3.091 11.126) 12.599 13.875 ( 5.038 -3.091 11.126) 12.599 20.761 ( -0.337 1.758 -0.954) 2.028 20.761 ( 0.337 1.758 -0.954) 2.028 20.976 ( -0.824 -0.418 -1.851) 2.069 20.976 ( 0.824 -0.418 -1.851) 2.069 21.915 ( -1.380 2.094 -5.370) 5.927 21.915 ( 1.380 2.094 -5.370) 5.927 22.173 ( -1.468 -3.679 -0.315) 3.974 22.173 ( 1.468 -3.679 -0.315) 3.974 22.515 ( -1.696 1.726 5.796) 6.281 22.515 ( 1.696 1.726 5.796) 6.281 22.663 ( -3.818 -3.126 -0.135) 4.936 22.663 ( 3.818 -3.126 -0.135) 4.936 23.101 ( -1.011 3.663 -2.796) 4.718 23.101 ( 1.011 3.663 -2.796) 4.718 23.211 ( -0.634 -1.913 -5.904) 6.239 23.211 ( 0.634 -1.913 -5.904) 6.239 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.000 0.000 8.086) 8.086 0.966 ( 0.000 0.000 13.119) 13.119 1.015 ( 0.000 0.000 3.119) 3.119 1.021 ( 0.000 0.000 1.052) 1.052 1.080 ( 0.000 0.000 1.846) 1.846 1.087 ( 0.000 0.000 1.854) 1.854 1.299 ( 0.000 0.000 -2.604) 2.604 1.390 ( 0.000 0.000 0.737) 0.737 1.395 ( 0.000 0.000 8.890) 8.890 1.480 ( 0.000 0.000 -11.228) 11.228 1.491 ( 0.000 0.000 -0.572) 0.572 1.548 ( 0.000 0.000 2.196) 2.196 1.661 ( 0.000 0.000 1.273) 1.273 1.698 ( 0.000 0.000 1.964) 1.964 1.741 ( 0.000 0.000 11.376) 11.376 1.795 ( 0.000 0.000 -9.720) 9.720 2.174 ( 0.000 0.000 7.231) 7.231 2.180 ( 0.000 0.000 7.391) 7.391 2.188 ( 0.000 0.000 -8.625) 8.625 2.263 ( 0.000 0.000 -0.658) 0.658 2.409 ( 0.000 0.000 -1.267) 1.267 2.434 ( 0.000 0.000 0.394) 0.394 2.509 ( 0.000 0.000 6.701) 6.701 2.594 ( 0.000 0.000 6.525) 6.525 2.607 ( 0.000 0.000 5.737) 5.737 2.627 ( 0.000 0.000 12.665) 12.665 2.759 ( 0.000 0.000 -0.580) 0.580 2.857 ( 0.000 0.000 -5.651) 5.651 2.924 ( 0.000 0.000 20.606) 20.606 2.934 ( 0.000 0.000 -1.859) 1.859 3.211 ( 0.000 0.000 -6.837) 6.837 3.358 ( 0.000 0.000 7.297) 7.297 3.465 ( 0.000 0.000 5.169) 5.169 3.469 ( 0.000 0.000 1.691) 1.691 3.552 ( 0.000 0.000 12.949) 12.949 3.833 ( 0.000 0.000 7.733) 7.733 3.850 ( 0.000 0.000 1.379) 1.379 3.854 ( 0.000 0.000 7.188) 7.188 4.003 ( 0.000 0.000 -7.585) 7.585 4.054 ( 0.000 0.000 -0.257) 0.257 4.103 ( 0.000 0.000 -4.151) 4.151 4.134 ( 0.000 0.000 -0.312) 0.312 4.327 ( 0.000 0.000 -0.748) 0.748 4.361 ( 0.000 0.000 1.006) 1.006 4.703 ( 0.000 0.000 5.168) 5.168 4.709 ( 0.000 0.000 -17.587) 17.587 4.951 ( 0.000 0.000 -1.282) 1.282 5.092 ( 0.000 0.000 7.630) 7.630 5.352 ( 0.000 0.000 -6.060) 6.060 5.352 ( 0.000 0.000 -4.329) 4.329 5.661 ( 0.000 0.000 -6.586) 6.586 5.778 ( 0.000 0.000 -0.781) 0.781 5.903 ( 0.000 0.000 -2.448) 2.448 6.030 ( 0.000 0.000 -13.140) 13.140 6.289 ( 0.000 0.000 3.087) 3.087 6.815 ( 0.000 0.000 3.024) 3.024 6.916 ( 0.000 0.000 -2.156) 2.156 7.478 ( 0.000 0.000 -3.523) 3.523 7.897 ( 0.000 0.000 0.283) 0.283 8.277 ( 0.000 0.000 -0.648) 0.648 8.878 ( 0.000 0.000 0.747) 0.747 8.887 ( 0.000 0.000 1.785) 1.785 9.018 ( 0.000 0.000 -0.249) 0.249 9.035 ( 0.000 0.000 -0.561) 0.561 9.437 ( 0.000 0.000 1.761) 1.761 9.925 ( 0.000 0.000 6.938) 6.938 10.091 ( 0.000 0.000 -0.937) 0.937 10.216 ( 0.000 0.000 -0.336) 0.336 12.086 ( 0.000 0.000 -2.902) 2.902 12.098 ( 0.000 0.000 -0.749) 0.749 12.193 ( 0.000 0.000 -1.731) 1.731 12.425 ( 0.000 0.000 0.514) 0.514 12.514 ( 0.000 0.000 4.640) 4.640 12.518 ( 0.000 0.000 -3.067) 3.067 12.666 ( 0.000 0.000 -1.381) 1.381 13.248 ( 0.000 0.000 -0.677) 0.677 13.376 ( 0.000 0.000 -1.673) 1.673 13.748 ( 0.000 0.000 5.624) 5.624 13.816 ( 0.000 0.000 3.702) 3.702 14.685 ( 0.000 0.000 0.247) 0.247 20.740 ( 0.000 0.000 2.323) 2.323 20.743 ( 0.000 0.000 1.887) 1.887 20.844 ( 0.000 0.000 -0.137) 0.137 20.848 ( 0.000 0.000 -0.923) 0.923 21.571 ( 0.000 0.000 -0.340) 0.340 21.869 ( 0.000 0.000 -5.203) 5.203 22.275 ( 0.000 0.000 -0.693) 0.693 22.383 ( 0.000 0.000 4.996) 4.996 22.403 ( 0.000 0.000 -0.223) 0.223 22.546 ( 0.000 0.000 1.210) 1.210 22.555 ( 0.000 0.000 -4.726) 4.726 22.777 ( 0.000 0.000 -1.650) 1.650 22.924 ( 0.000 0.000 -5.088) 5.088 23.190 ( 0.000 0.000 -0.214) 0.214 23.203 ( 0.000 0.000 -1.880) 1.880 23.470 ( 0.000 0.000 0.979) 0.979 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -0.616 0.000 6.362) 6.391 0.967 ( -3.127 0.000 4.200) 5.237 0.998 ( 1.388 0.000 7.167) 7.301 1.021 ( 0.572 0.000 2.925) 2.981 1.099 ( 1.177 0.000 2.840) 3.074 1.108 ( 2.925 0.000 3.323) 4.427 1.276 ( -1.962 0.000 2.696) 3.334 1.355 ( -4.881 0.000 -2.889) 5.672 1.389 ( -1.752 0.000 0.105) 1.755 1.392 ( -4.456 0.000 -2.041) 4.901 1.504 ( 1.280 0.000 -0.302) 1.316 1.541 ( -0.696 0.000 1.616) 1.759 1.688 ( -0.300 0.000 1.906) 1.929 1.699 ( -4.125 0.000 -4.929) 6.427 1.753 ( 5.760 0.000 -1.730) 6.014 1.800 ( 2.375 0.000 10.735) 10.995 2.145 ( -1.355 0.000 2.632) 2.960 2.211 ( 2.839 0.000 7.002) 7.556 2.248 ( 2.532 0.000 -2.074) 3.273 2.327 ( 6.314 0.000 -1.307) 6.448 2.377 ( -2.111 0.000 -0.418) 2.152 2.443 ( -0.017 0.000 2.670) 2.670 2.505 ( 0.011 0.000 3.901) 3.901 2.559 ( -2.001 0.000 4.629) 5.043 2.617 ( 1.482 0.000 6.336) 6.507 2.660 ( 0.814 0.000 4.500) 4.573 2.778 ( 2.242 0.000 1.901) 2.939 2.841 ( -0.308 0.000 -3.743) 3.756 2.929 ( 0.586 0.000 20.277) 20.286 2.965 ( 2.154 0.000 -1.286) 2.509 3.193 ( -1.572 0.000 -4.708) 4.964 3.318 ( -3.346 0.000 7.648) 8.348 3.466 ( -0.043 0.000 5.146) 5.146 3.500 ( 2.703 0.000 1.991) 3.357 3.631 ( 6.317 0.000 11.093) 12.766 3.746 ( -5.856 0.000 6.744) 8.932 3.853 ( 0.751 0.000 1.141) 1.366 3.889 ( 1.300 0.000 6.236) 6.370 3.966 ( -2.371 0.000 -6.755) 7.159 4.059 ( 0.192 0.000 0.608) 0.638 4.135 ( 1.882 0.000 -2.984) 3.527 4.142 ( 0.762 0.000 -0.739) 1.061 4.299 ( -2.890 0.000 -0.605) 2.953 4.318 ( -4.141 0.000 0.881) 4.234 4.668 ( -3.028 0.000 1.576) 3.414 4.673 ( -3.191 0.000 -17.733) 18.018 4.969 ( 1.632 0.000 0.326) 1.664 5.090 ( -0.330 0.000 7.990) 7.997 5.346 ( 1.578 0.000 -5.810) 6.021 5.444 ( 6.963 0.000 -5.592) 8.930 5.617 ( -3.476 0.000 -4.745) 5.882 5.842 ( 4.835 0.000 -0.960) 4.930 5.907 ( 0.349 0.000 -2.458) 2.482 6.007 ( -2.545 0.000 -12.851) 13.101 6.306 ( 2.170 0.000 2.553) 3.351 6.782 ( -3.437 0.000 3.739) 5.079 6.951 ( 3.751 0.000 -2.125) 4.311 7.499 ( 2.303 0.000 -3.287) 4.013 7.759 ( -12.467 0.000 -0.013) 12.467 8.147 ( -11.316 0.000 -0.796) 11.344 8.912 ( 3.230 0.000 1.417) 3.527 8.968 ( 8.483 0.000 1.650) 8.642 9.142 ( 12.652 0.000 0.134) 12.652 9.224 ( 15.315 0.000 -1.511) 15.390 9.395 ( -4.210 0.000 1.601) 4.504 9.868 ( -5.947 0.000 6.721) 8.975 10.050 ( -4.308 0.000 -0.942) 4.410 10.169 ( -4.836 0.000 -0.384) 4.851 12.096 ( 1.052 0.000 -2.756) 2.949 12.106 ( 0.780 0.000 -0.956) 1.234 12.187 ( -0.566 0.000 -1.776) 1.864 12.344 ( -5.974 0.000 -0.056) 5.975 12.473 ( 0.843 0.000 -0.084) 0.847 12.650 ( -1.588 0.000 -1.279) 2.039 12.686 ( 10.101 0.000 1.989) 10.295 13.243 ( -0.709 0.000 -0.511) 0.874 13.379 ( 0.388 0.000 -1.474) 1.525 13.661 ( -6.659 0.000 4.645) 8.120 13.878 ( 4.524 0.000 4.661) 6.495 14.595 ( -8.835 0.000 2.146) 9.092 20.731 ( -0.798 0.000 1.611) 1.797 20.733 ( -0.538 0.000 2.086) 2.154 20.865 ( 1.580 0.000 -0.954) 1.846 20.879 ( 2.806 0.000 -1.157) 3.035 21.589 ( 1.903 0.000 -1.180) 2.239 21.847 ( -2.188 0.000 -5.321) 5.754 22.293 ( 1.657 0.000 -0.109) 1.660 22.380 ( -0.279 0.000 4.635) 4.643 22.414 ( 1.193 0.000 -1.003) 1.559 22.546 ( -0.702 0.000 -3.877) 3.940 22.581 ( 3.457 0.000 0.879) 3.567 22.784 ( 0.691 0.000 -1.754) 1.886 22.909 ( -1.540 0.000 -4.559) 4.812 23.185 ( -0.651 0.000 0.055) 0.653 23.203 ( -0.007 0.000 -2.094) 2.094 23.371 ( -9.517 0.000 1.464) 9.629 ======================= Grid point 107 (39/60) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.963 0.000 4.364) 4.469 0.896 ( -3.179 0.000 1.593) 3.556 1.033 ( 0.577 0.000 2.427) 2.495 1.036 ( 1.364 0.000 4.474) 4.677 1.131 ( 1.797 0.000 3.653) 4.071 1.171 ( 2.224 0.000 1.545) 2.708 1.232 ( -1.608 0.000 4.305) 4.595 1.251 ( -3.281 0.000 -0.859) 3.392 1.328 ( -3.448 0.000 2.745) 4.407 1.339 ( -2.996 0.000 -4.072) 5.056 1.513 ( -0.282 0.000 -1.755) 1.778 1.525 ( -0.862 0.000 0.293) 0.910 1.656 ( -0.175 0.000 1.525) 1.535 1.679 ( -0.575 0.000 2.153) 2.229 1.849 ( 4.081 0.000 -1.353) 4.299 1.863 ( 3.456 0.000 8.736) 9.395 2.124 ( -0.617 0.000 3.387) 3.443 2.209 ( -3.397 0.000 7.735) 8.448 2.302 ( 3.264 0.000 -0.401) 3.289 2.380 ( 2.372 0.000 0.480) 2.420 2.421 ( -2.096 0.000 4.655) 5.105 2.423 ( 2.142 0.000 2.030) 2.951 2.529 ( 3.011 0.000 -1.228) 3.252 2.555 ( 1.241 0.000 -3.294) 3.520 2.627 ( -0.379 0.000 4.765) 4.780 2.652 ( -1.217 0.000 2.936) 3.178 2.834 ( 2.716 0.000 -0.492) 2.760 2.857 ( 1.147 0.000 -3.392) 3.580 2.951 ( 2.076 0.000 19.827) 19.936 3.001 ( 1.532 0.000 4.694) 4.938 3.167 ( -0.752 0.000 -0.430) 0.866 3.248 ( -3.761 0.000 7.180) 8.106 3.466 ( 0.230 0.000 6.109) 6.113 3.532 ( -0.896 0.000 9.096) 9.140 3.662 ( -1.193 0.000 -0.723) 1.395 3.708 ( 0.688 0.000 3.840) 3.901 3.903 ( 3.043 0.000 2.168) 3.736 3.908 ( 0.869 0.000 3.869) 3.965 3.956 ( 3.132 0.000 -2.425) 3.961 4.061 ( 0.249 0.000 1.163) 1.189 4.142 ( -1.713 0.000 -2.772) 3.259 4.152 ( -0.330 0.000 -0.948) 1.003 4.224 ( -4.382 0.000 0.050) 4.383 4.232 ( -3.807 0.000 1.591) 4.126 4.613 ( -2.275 0.000 -5.291) 5.759 4.614 ( -2.405 0.000 -16.194) 16.371 5.005 ( 2.045 0.000 3.085) 3.701 5.075 ( -1.304 0.000 7.417) 7.531 5.397 ( 3.451 0.000 -5.028) 6.098 5.545 ( -3.957 0.000 -3.648) 5.382 5.604 ( 9.338 0.000 -7.962) 12.272 5.911 ( 1.455 0.000 -0.123) 1.460 5.914 ( 0.471 0.000 -1.918) 1.975 5.928 ( -5.471 0.000 -11.869) 13.069 6.389 ( 6.758 0.000 2.315) 7.143 6.687 ( -6.418 0.000 4.329) 7.742 7.061 ( 7.809 0.000 -1.870) 8.030 7.495 ( -14.083 0.000 -0.588) 14.095 7.572 ( 5.561 0.000 -2.811) 6.231 7.917 ( -11.878 0.000 -1.554) 11.979 9.000 ( 5.941 0.000 1.426) 6.109 9.185 ( 13.609 0.000 3.029) 13.942 9.273 ( -6.551 0.000 1.961) 6.838 9.436 ( 15.056 0.000 -0.538) 15.065 9.535 ( 16.165 0.000 -1.874) 16.273 9.703 ( -11.093 0.000 5.966) 12.595 9.925 ( -8.890 0.000 -0.883) 8.934 10.034 ( -9.300 0.000 -0.669) 9.324 12.125 ( 1.150 0.000 -1.324) 1.754 12.125 ( 1.888 0.000 -2.275) 2.956 12.173 ( -0.863 0.000 -1.945) 2.127 12.245 ( -4.340 0.000 -1.209) 4.505 12.505 ( 2.257 0.000 -0.318) 2.280 12.609 ( -2.651 0.000 -1.005) 2.835 12.888 ( 10.774 0.000 2.582) 11.079 13.205 ( -3.837 0.000 0.361) 3.854 13.393 ( 1.182 0.000 -0.771) 1.412 13.527 ( -6.666 0.000 3.287) 7.432 13.986 ( 7.174 0.000 5.413) 8.987 14.384 ( -12.334 0.000 4.977) 13.300 20.721 ( -0.262 0.000 1.344) 1.370 20.724 ( -0.389 0.000 1.726) 1.769 20.900 ( 1.867 0.000 -1.365) 2.313 20.923 ( 1.372 0.000 -2.283) 2.664 21.641 ( 3.408 0.000 -3.091) 4.600 21.790 ( -3.680 0.000 -5.373) 6.512 22.327 ( 1.687 0.000 1.526) 2.275 22.371 ( -0.679 0.000 3.883) 3.942 22.447 ( 2.232 0.000 -2.952) 3.701 22.526 ( -1.452 0.000 -4.381) 4.615 22.685 ( 7.510 0.000 2.560) 7.934 22.802 ( 1.222 0.000 -1.937) 2.290 22.872 ( -2.095 0.000 -3.510) 4.088 23.106 ( -11.247 0.000 3.975) 11.929 23.202 ( -0.138 0.000 -2.330) 2.334 23.211 ( -2.455 0.000 -1.825) 3.059 ======================= Grid point 108 (40/60) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -0.876 0.000 2.616) 2.759 0.857 ( 0.876 0.000 2.616) 2.759 1.042 ( -0.351 0.000 2.432) 2.457 1.042 ( 0.351 0.000 2.432) 2.457 1.154 ( -1.459 0.000 -1.324) 1.970 1.154 ( 1.459 0.000 -1.324) 1.970 1.257 ( -3.227 0.000 4.764) 5.754 1.257 ( 3.227 0.000 4.764) 5.754 1.278 ( -3.097 0.000 1.116) 3.292 1.278 ( 3.097 0.000 1.116) 3.292 1.512 ( -0.381 0.000 -0.986) 1.057 1.512 ( 0.381 0.000 -0.986) 1.057 1.666 ( -0.765 0.000 2.719) 2.825 1.666 ( 0.765 0.000 2.719) 2.825 1.898 ( -0.493 0.000 1.871) 1.935 1.898 ( 0.493 0.000 1.871) 1.935 2.140 ( -2.683 0.000 6.622) 7.145 2.140 ( 2.683 0.000 6.622) 7.145 2.368 ( -3.353 0.000 1.549) 3.693 2.368 ( 3.353 0.000 1.549) 3.693 2.421 ( -1.425 0.000 1.314) 1.938 2.421 ( 1.425 0.000 1.314) 1.938 2.577 ( -0.202 0.000 -3.597) 3.603 2.577 ( 0.202 0.000 -3.597) 3.603 2.625 ( -1.080 0.000 5.477) 5.583 2.625 ( 1.080 0.000 5.477) 5.583 2.862 ( -0.514 0.000 -4.096) 4.128 2.862 ( 0.514 0.000 -4.096) 4.128 3.001 ( -2.050 0.000 14.042) 14.190 3.001 ( 2.050 0.000 14.042) 14.190 3.183 ( -2.647 0.000 4.249) 5.006 3.183 ( 2.647 0.000 4.249) 5.006 3.486 ( -2.172 0.000 9.359) 9.607 3.486 ( 2.172 0.000 9.359) 9.607 3.686 ( -2.045 0.000 -1.435) 2.498 3.686 ( 2.045 0.000 -1.435) 2.498 3.920 ( -0.147 0.000 1.332) 1.341 3.920 ( 0.147 0.000 1.332) 1.341 4.072 ( -4.749 0.000 2.770) 5.498 4.072 ( 4.749 0.000 2.770) 5.498 4.090 ( -0.582 0.000 -2.720) 2.782 4.090 ( 0.582 0.000 -2.720) 2.782 4.193 ( -0.723 0.000 0.620) 0.952 4.193 ( 0.723 0.000 0.620) 0.952 4.591 ( -0.005 0.000 -11.652) 11.652 4.591 ( 0.005 0.000 -11.652) 11.652 5.044 ( -1.890 0.000 5.568) 5.880 5.044 ( 1.890 0.000 5.568) 5.880 5.469 ( -3.969 0.000 -3.835) 5.519 5.469 ( 3.969 0.000 -3.835) 5.519 5.782 ( -8.884 0.000 -10.329) 13.624 5.782 ( 8.884 0.000 -10.329) 13.624 5.923 ( -0.333 0.000 -0.768) 0.837 5.923 ( 0.333 0.000 -0.768) 0.837 6.542 ( -8.449 0.000 3.519) 9.153 6.542 ( 8.449 0.000 3.519) 9.153 7.247 ( -11.574 0.000 -1.282) 11.645 7.247 ( 11.574 0.000 -1.282) 11.645 7.713 ( -9.213 0.000 -2.283) 9.491 7.713 ( 9.213 0.000 -2.283) 9.491 9.131 ( -7.551 0.000 1.538) 7.706 9.131 ( 7.551 0.000 1.538) 7.706 9.457 ( -14.186 0.000 4.681) 14.938 9.457 ( 14.186 0.000 4.681) 14.938 9.713 ( -13.199 0.000 -0.658) 13.216 9.713 ( 13.199 0.000 -0.658) 13.216 9.818 ( -13.226 0.000 -1.337) 13.293 9.818 ( 13.226 0.000 -1.337) 13.293 12.146 ( -0.764 0.000 -1.386) 1.583 12.146 ( 0.764 0.000 -1.386) 1.583 12.178 ( -2.550 0.000 -2.223) 3.383 12.178 ( 2.550 0.000 -2.223) 3.383 12.555 ( -2.872 0.000 -0.647) 2.944 12.555 ( 2.872 0.000 -0.647) 2.944 13.081 ( -8.952 0.000 2.061) 9.186 13.081 ( 8.952 0.000 2.061) 9.186 13.432 ( -3.221 0.000 0.827) 3.325 13.432 ( 3.221 0.000 0.827) 3.325 14.158 ( -10.794 0.000 5.901) 12.302 14.158 ( 10.794 0.000 5.901) 12.302 20.719 ( -0.082 0.000 1.436) 1.439 20.719 ( 0.082 0.000 1.436) 1.439 20.927 ( -0.795 0.000 -2.073) 2.221 20.927 ( 0.795 0.000 -2.073) 2.221 21.714 ( -4.098 0.000 -4.728) 6.256 21.714 ( 4.098 0.000 -4.728) 6.256 22.354 ( -1.154 0.000 2.954) 3.172 22.354 ( 1.154 0.000 2.954) 3.172 22.491 ( -2.151 0.000 -4.239) 4.753 22.491 ( 2.151 0.000 -4.239) 4.753 22.827 ( -0.476 0.000 -1.161) 1.255 22.827 ( 0.476 0.000 -1.161) 1.255 22.875 ( -10.226 0.000 2.389) 10.501 22.875 ( 10.226 0.000 2.389) 10.501 23.200 ( -0.024 0.000 -2.193) 2.193 23.200 ( 0.024 0.000 -2.193) 2.193 ======================= Grid point 112 (41/60) ======================= q-point: ( 0.00 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.000 0.246 7.454) 7.458 0.992 ( 0.000 -0.176 6.438) 6.441 1.013 ( 0.000 0.971 6.361) 6.435 1.030 ( 0.000 1.221 2.599) 2.872 1.084 ( 0.000 0.388 2.030) 2.067 1.103 ( 0.000 1.321 3.994) 4.207 1.282 ( 0.000 -1.554 -1.273) 2.009 1.317 ( 0.000 -7.402 1.920) 7.647 1.376 ( 0.000 -0.784 0.272) 0.830 1.393 ( 0.000 -0.927 -0.256) 0.962 1.534 ( 0.000 -0.218 1.096) 1.117 1.613 ( 0.000 -4.287 5.982) 7.359 1.645 ( 0.000 6.679 -2.668) 7.192 1.667 ( 0.000 0.514 1.821) 1.892 1.809 ( 0.000 0.917 -7.457) 7.513 1.828 ( 0.000 4.455 5.030) 6.719 2.127 ( 0.000 -1.031 8.315) 8.379 2.183 ( 0.000 -0.163 -6.453) 6.455 2.253 ( 0.000 3.747 4.061) 5.525 2.293 ( 0.000 1.984 0.771) 2.128 2.418 ( 0.000 0.912 -1.285) 1.576 2.449 ( 0.000 0.230 -3.931) 3.937 2.524 ( 0.000 1.040 6.434) 6.518 2.570 ( 0.000 -1.973 7.308) 7.570 2.605 ( 0.000 -0.305 3.616) 3.629 2.634 ( 0.000 0.340 12.300) 12.304 2.757 ( 0.000 0.933 -0.190) 0.952 2.781 ( 0.000 -4.924 6.537) 8.184 2.930 ( 0.000 5.064 -2.492) 5.643 3.083 ( 0.000 6.496 12.103) 13.736 3.208 ( 0.000 -0.802 -3.566) 3.655 3.393 ( 0.000 3.667 3.625) 5.156 3.442 ( 0.000 -2.666 8.155) 8.579 3.476 ( 0.000 0.440 6.447) 6.462 3.560 ( 0.000 1.322 5.530) 5.685 3.792 ( 0.000 -4.973 5.382) 7.328 3.862 ( 0.000 0.830 4.390) 4.467 3.875 ( 0.000 1.591 1.909) 2.485 3.959 ( 0.000 -0.437 -4.525) 4.546 4.023 ( 0.000 -2.727 -1.654) 3.190 4.104 ( 0.000 0.526 -1.922) 1.993 4.178 ( 0.000 1.966 0.676) 2.079 4.329 ( 0.000 -2.912 -0.611) 2.975 4.332 ( 0.000 -0.075 -0.124) 0.145 4.600 ( 0.000 -3.427 -8.804) 9.448 4.830 ( 0.000 6.031 -4.615) 7.594 4.890 ( 0.000 -5.954 0.715) 5.997 5.070 ( 0.000 -1.193 1.719) 2.092 5.328 ( 0.000 -1.477 -4.376) 4.619 5.347 ( 0.000 -0.736 -6.086) 6.130 5.731 ( 0.000 5.352 -4.982) 7.312 5.815 ( 0.000 3.438 -0.765) 3.522 5.903 ( 0.000 0.148 -2.722) 2.726 6.129 ( 0.000 8.645 -8.842) 12.367 6.230 ( 0.000 -5.277 2.285) 5.750 6.753 ( 0.000 -5.822 2.884) 6.497 6.949 ( 0.000 3.162 -2.163) 3.831 7.395 ( 0.000 -7.134 -3.136) 7.792 7.940 ( 0.000 3.557 -0.067) 3.558 8.234 ( 0.000 -3.857 -0.575) 3.900 8.874 ( 0.000 -0.315 1.045) 1.091 8.881 ( 0.000 -0.493 1.864) 1.928 9.020 ( 0.000 0.259 -0.567) 0.624 9.038 ( 0.000 0.134 -0.805) 0.816 9.480 ( 0.000 4.138 2.470) 4.819 9.879 ( 0.000 -4.276 6.560) 7.831 10.107 ( 0.000 1.345 -1.057) 1.711 10.204 ( 0.000 -1.045 -0.458) 1.141 12.126 ( 0.000 2.432 -0.966) 2.617 12.132 ( 0.000 3.582 -1.758) 3.990 12.222 ( 0.000 2.491 -2.404) 3.462 12.454 ( 0.000 2.485 -0.349) 2.510 12.461 ( 0.000 -4.390 4.026) 5.957 12.539 ( 0.000 2.670 -2.936) 3.968 12.651 ( 0.000 -1.619 -1.891) 2.489 13.120 ( 0.000 -10.665 -1.504) 10.770 13.414 ( 0.000 4.581 0.034) 4.581 13.779 ( 0.000 -3.436 3.553) 4.943 13.894 ( 0.000 11.205 5.456) 12.463 14.604 ( 0.000 -7.390 1.946) 7.642 20.728 ( 0.000 0.301 1.022) 1.066 20.802 ( 0.000 -1.877 -0.529) 1.950 20.803 ( 0.000 3.591 1.148) 3.770 20.888 ( 0.000 1.579 -0.735) 1.742 21.677 ( 0.000 9.477 -1.089) 9.539 21.884 ( 0.000 1.733 -4.928) 5.224 22.176 ( 0.000 -7.539 -1.274) 7.646 22.382 ( 0.000 -2.493 0.917) 2.657 22.396 ( 0.000 -0.512 0.192) 0.547 22.527 ( 0.000 -1.807 1.214) 2.177 22.583 ( 0.000 5.015 -0.293) 5.024 22.871 ( 0.000 6.819 -2.404) 7.230 22.952 ( 0.000 2.761 -4.018) 4.876 23.147 ( 0.000 -3.385 -0.452) 3.415 23.199 ( 0.000 -1.209 -1.511) 1.935 23.353 ( 0.000 -10.322 1.757) 10.470 ======================= Grid point 113 (42/60) ======================= q-point: ( 0.17 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -0.822 -0.068 6.908) 6.957 0.957 ( -3.528 -1.317 2.246) 4.385 1.010 ( 0.640 1.779 8.897) 9.096 1.037 ( 0.443 0.842 2.533) 2.706 1.078 ( 0.298 -0.998 2.659) 2.856 1.143 ( 3.138 1.812 3.880) 5.310 1.252 ( -1.636 -2.256 2.754) 3.918 1.341 ( -2.057 -1.671 -4.556) 5.271 1.354 ( -3.168 -0.848 -0.924) 3.407 1.369 ( 0.920 -3.648 1.491) 4.047 1.518 ( -2.782 3.789 -0.357) 4.714 1.572 ( -0.620 0.716 1.969) 2.185 1.643 ( 1.862 -2.779 4.884) 5.920 1.711 ( -2.293 1.000 -1.845) 3.109 1.779 ( 2.128 2.485 -3.151) 4.542 1.852 ( 0.865 2.930 6.392) 7.085 2.125 ( 0.171 -1.177 6.008) 6.125 2.201 ( 0.789 -0.164 -0.920) 1.223 2.287 ( 2.452 2.258 1.177) 3.535 2.326 ( 3.647 0.359 0.552) 3.706 2.394 ( -1.858 1.074 -0.078) 2.147 2.466 ( 1.094 1.241 -2.167) 2.726 2.497 ( -2.780 -1.205 6.277) 6.970 2.548 ( -0.407 -0.472 4.428) 4.472 2.618 ( 0.850 -0.563 4.982) 5.085 2.656 ( 1.448 -0.322 6.088) 6.266 2.773 ( 0.415 -3.193 6.552) 7.301 2.782 ( 1.623 0.122 -0.280) 1.652 2.935 ( 0.421 4.090 1.150) 4.269 3.093 ( 0.353 5.040 10.707) 11.839 3.201 ( -0.245 1.006 -1.696) 1.987 3.349 ( -3.002 3.242 4.627) 6.398 3.440 ( -0.173 -1.889 6.695) 6.959 3.505 ( 2.131 0.555 5.124) 5.577 3.631 ( 5.454 -0.191 6.393) 8.406 3.786 ( -4.201 -0.445 3.809) 5.688 3.801 ( 0.010 -1.163 5.628) 5.747 3.897 ( 0.984 0.055 0.338) 1.042 3.945 ( -0.681 -0.734 -3.880) 4.007 4.053 ( 2.024 -0.396 -0.423) 2.106 4.113 ( 0.478 -0.919 -1.744) 2.029 4.178 ( 0.003 1.858 0.126) 1.862 4.271 ( -4.323 -2.473 0.566) 5.012 4.322 ( -2.379 -0.215 -1.343) 2.741 4.588 ( -0.981 -2.431 -9.439) 9.797 4.759 ( -5.297 3.031 -6.651) 9.027 4.926 ( 2.237 -3.372 1.914) 4.476 5.062 ( -0.814 -2.004 3.462) 4.083 5.346 ( 2.701 0.168 -5.685) 6.296 5.419 ( 6.009 -1.562 -5.789) 8.489 5.695 ( -2.735 5.783 -3.914) 7.500 5.863 ( 2.436 1.166 -1.155) 2.937 5.903 ( 0.897 1.187 -3.012) 3.359 6.111 ( -1.846 8.469 -8.169) 11.911 6.252 ( 2.525 -4.770 1.653) 5.644 6.720 ( -3.391 -5.780 3.228) 7.438 6.981 ( 3.474 2.940 -2.100) 5.012 7.411 ( 1.639 -7.219 -2.871) 7.940 7.808 ( -11.578 3.831 -0.335) 12.200 8.104 ( -11.296 -3.793 -0.621) 11.932 8.916 ( 4.006 0.393 1.538) 4.309 8.961 ( 8.221 -0.593 1.701) 8.416 9.149 ( 12.848 0.660 -0.241) 12.867 9.217 ( 14.943 -0.690 -1.500) 15.034 9.439 ( -4.185 4.178 2.373) 6.372 9.824 ( -5.717 -4.065 6.395) 9.492 10.066 ( -4.381 1.284 -1.065) 4.688 10.158 ( -4.774 -0.988 -0.528) 4.904 12.127 ( 0.472 2.413 -0.888) 2.614 12.148 ( 1.384 3.609 -1.979) 4.343 12.216 ( -0.580 2.539 -2.256) 3.446 12.366 ( -4.948 1.613 0.635) 5.243 12.480 ( 0.806 0.828 -0.785) 1.397 12.621 ( 1.484 -2.206 -0.604) 2.727 12.658 ( 4.787 -2.048 -0.691) 5.253 13.104 ( -1.759 -10.995 -1.309) 11.212 13.429 ( 1.567 5.139 0.297) 5.381 13.751 ( -3.296 2.348 3.714) 5.493 13.903 ( 1.537 5.451 5.305) 7.760 14.523 ( -7.947 -6.583 3.278) 10.827 20.727 ( -0.084 0.479 0.884) 1.009 20.763 ( -1.536 1.075 0.821) 2.047 20.856 ( 2.811 0.546 -0.628) 2.932 20.904 ( 1.507 1.217 -1.130) 2.242 21.680 ( 0.481 8.130 -1.686) 8.317 21.862 ( -2.169 1.610 -5.002) 5.684 22.198 ( 2.076 -7.257 -1.052) 7.621 22.370 ( -1.294 -3.743 0.703) 4.022 22.408 ( 1.270 0.300 0.065) 1.307 22.559 ( 3.336 -1.989 1.488) 4.160 22.570 ( -1.319 4.534 -0.491) 4.748 22.877 ( 0.642 6.777 -2.379) 7.212 22.943 ( -0.878 3.162 -3.435) 4.750 23.148 ( -0.254 -3.236 -0.052) 3.246 23.195 ( -0.512 -1.380 -1.592) 2.168 23.272 ( -7.511 -8.524 1.330) 11.439 ======================= Grid point 114 (43/60) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.591 -0.038 4.860) 4.895 0.895 ( -2.529 -0.299 1.885) 3.168 1.021 ( 0.354 0.163 5.095) 5.110 1.043 ( -0.187 -0.077 3.019) 3.026 1.106 ( 2.527 -1.350 3.972) 4.897 1.186 ( 0.498 0.499 1.285) 1.465 1.225 ( -1.699 -0.430 1.410) 2.249 1.276 ( -2.914 -0.190 0.229) 2.929 1.293 ( -1.648 0.876 0.712) 1.997 1.373 ( -1.543 -0.503 -1.742) 2.381 1.484 ( 0.447 1.191 -0.854) 1.532 1.570 ( -1.347 1.076 1.263) 2.137 1.662 ( -0.135 1.350 1.074) 1.730 1.681 ( 0.553 -0.091 1.625) 1.719 1.828 ( 2.170 -1.023 3.366) 4.133 1.871 ( 0.876 -0.437 4.919) 5.015 2.127 ( 0.303 0.169 4.562) 4.575 2.202 ( -1.535 -0.240 3.349) 3.692 2.313 ( 1.104 0.733 2.600) 2.919 2.380 ( 1.820 0.038 1.143) 2.150 2.405 ( 0.927 -0.485 0.669) 1.242 2.435 ( -0.178 -0.471 5.477) 5.500 2.502 ( 0.377 -1.990 -1.412) 2.469 2.540 ( -0.310 -1.825 -3.100) 3.611 2.628 ( 0.494 0.090 5.661) 5.683 2.670 ( -0.470 1.906 4.169) 4.608 2.797 ( 2.787 -3.385 2.350) 4.975 2.839 ( 3.405 0.112 0.102) 3.409 2.938 ( -0.038 1.954 6.164) 6.466 3.067 ( -3.331 -0.117 7.254) 7.983 3.221 ( 2.132 6.034 3.845) 7.466 3.299 ( -2.208 4.880 4.490) 6.990 3.446 ( 1.233 -0.866 7.331) 7.484 3.533 ( -0.049 -0.094 8.159) 8.160 3.692 ( 0.631 -1.510 2.613) 3.083 3.699 ( -2.983 2.002 0.544) 3.633 3.865 ( 5.337 -3.500 6.596) 9.179 3.916 ( 0.953 0.067 1.118) 1.471 3.943 ( 0.576 0.330 -3.489) 3.551 4.090 ( 2.133 1.557 -0.072) 2.642 4.092 ( -3.489 -3.275 -1.831) 5.124 4.171 ( -0.880 1.723 -1.152) 2.252 4.202 ( -1.758 -1.541 1.430) 2.740 4.253 ( -4.346 0.453 -1.673) 4.679 4.577 ( 0.090 -0.601 -10.547) 10.564 4.661 ( -4.478 2.136 -9.403) 10.632 4.967 ( 2.078 -3.346 3.804) 5.476 5.040 ( -1.535 -2.941 5.244) 6.205 5.418 ( 4.459 1.903 -5.065) 7.011 5.532 ( 3.446 -0.863 -5.361) 6.431 5.658 ( 0.758 4.144 -5.475) 6.908 5.844 ( -3.170 -2.406 -4.593) 6.078 5.956 ( 2.834 3.886 -0.983) 4.909 6.062 ( -3.162 8.369 -5.851) 10.690 6.339 ( 6.647 -4.607 1.403) 8.208 6.627 ( -6.293 -5.627 3.358) 9.085 7.084 ( 7.363 2.321 -1.835) 7.936 7.425 ( -3.404 -5.481 -1.703) 6.673 7.609 ( -4.755 2.674 -1.550) 5.671 7.875 ( -11.804 -3.769 -1.270) 12.456 9.021 ( 6.907 1.941 1.740) 7.382 9.170 ( 13.034 -1.391 2.880) 13.421 9.318 ( -6.430 4.083 2.636) 8.060 9.444 ( 14.920 0.805 -0.722) 14.959 9.525 ( 16.135 -0.957 -1.872) 16.272 9.666 ( -10.637 -3.422 5.767) 12.575 9.938 ( -9.020 1.121 -1.007) 9.145 10.024 ( -9.264 -0.897 -0.826) 9.344 12.144 ( 1.219 2.088 -0.780) 2.541 12.180 ( 1.860 3.531 -2.251) 4.582 12.200 ( -1.063 2.909 -1.800) 3.582 12.284 ( -3.615 3.703 -1.105) 5.291 12.504 ( 1.754 0.018 -0.940) 1.991 12.593 ( -2.366 -1.435 -1.359) 3.083 12.803 ( 8.147 -6.503 0.884) 10.462 13.050 ( -4.030 -11.215 -0.648) 11.934 13.473 ( 3.144 6.685 1.054) 7.463 13.658 ( -5.828 8.090 3.398) 10.534 13.971 ( 5.840 -0.723 5.488) 8.046 14.331 ( -11.307 -4.891 5.281) 13.404 20.727 ( 0.117 0.759 0.728) 1.058 20.742 ( -0.767 1.069 0.853) 1.568 20.904 ( 2.126 0.566 -1.227) 2.519 20.931 ( 0.971 0.611 -1.836) 2.164 21.700 ( 1.742 5.380 -3.039) 6.420 21.809 ( -3.261 1.843 -4.949) 6.207 22.244 ( 2.575 -6.898 -0.453) 7.377 22.336 ( -2.107 -5.223 0.487) 5.653 22.442 ( 2.218 0.989 -0.536) 2.487 22.535 ( -2.245 3.241 -1.027) 4.074 22.656 ( 6.879 -2.651 2.540) 7.797 22.894 ( 1.071 6.590 -2.481) 7.122 22.921 ( -1.626 3.559 -1.773) 4.296 23.048 ( -10.408 -5.059 2.706) 11.884 23.178 ( -0.115 -2.259 -2.275) 3.208 23.192 ( -0.688 -1.578 -1.974) 2.619 ======================= Grid point 115 (44/60) ======================= q-point: (-0.50 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.986 0.419 2.668) 2.875 0.862 ( 0.986 0.419 2.668) 2.875 1.030 ( -0.769 -0.867 3.239) 3.440 1.030 ( 0.769 -0.867 3.239) 3.440 1.158 ( -2.738 0.417 -0.121) 2.772 1.158 ( 2.738 0.417 -0.121) 2.772 1.220 ( -2.286 -1.238 3.342) 4.234 1.220 ( 2.286 -1.238 3.342) 4.234 1.325 ( -2.923 1.853 0.581) 3.509 1.325 ( 2.923 1.853 0.581) 3.509 1.522 ( -2.860 0.790 -0.718) 3.053 1.522 ( 2.860 0.790 -0.718) 3.053 1.676 ( -0.991 1.184 2.090) 2.598 1.676 ( 0.991 1.184 2.090) 2.598 1.865 ( -1.496 -2.821 4.087) 5.186 1.865 ( 1.496 -2.821 4.087) 5.186 2.153 ( -2.526 1.033 4.925) 5.630 2.153 ( 2.526 1.033 4.925) 5.630 2.355 ( -2.836 -0.776 3.245) 4.379 2.355 ( 2.836 -0.776 3.245) 4.379 2.434 ( -2.262 0.637 1.034) 2.567 2.434 ( 2.262 0.637 1.034) 2.567 2.521 ( -2.080 -4.373 -2.056) 5.260 2.521 ( 2.080 -4.373 -2.056) 5.260 2.648 ( -1.462 1.856 4.828) 5.375 2.648 ( 1.462 1.856 4.828) 5.375 2.853 ( -2.227 -0.290 -1.805) 2.881 2.853 ( 2.227 -0.290 -1.805) 2.881 2.982 ( -4.762 -1.695 9.116) 10.424 2.982 ( 4.762 -1.695 9.116) 10.424 3.262 ( -1.933 6.769 4.108) 8.150 3.262 ( 1.933 6.769 4.108) 8.150 3.492 ( -3.247 0.332 10.378) 10.879 3.492 ( 3.247 0.332 10.378) 10.879 3.685 ( -0.641 -0.444 -1.176) 1.411 3.685 ( 0.641 -0.444 -1.176) 1.411 3.926 ( -0.426 -0.435 3.802) 3.850 3.926 ( 0.426 -0.435 3.802) 3.850 3.997 ( -5.318 -3.194 -1.325) 6.343 3.997 ( 5.318 -3.194 -1.325) 6.343 4.142 ( -2.856 2.173 -1.558) 3.913 4.142 ( 2.856 2.173 -1.558) 3.913 4.193 ( -0.849 -0.253 -0.074) 0.889 4.193 ( 0.849 -0.253 -0.074) 0.889 4.597 ( -2.168 0.956 -10.736) 10.994 4.597 ( 2.168 0.956 -10.736) 10.994 5.006 ( -1.978 -3.314 5.158) 6.443 5.006 ( 1.978 -3.314 5.158) 6.443 5.503 ( -4.082 2.829 -3.839) 6.278 5.503 ( 4.082 2.829 -3.839) 6.278 5.752 ( -6.259 -1.821 -7.444) 9.895 5.752 ( 6.259 -1.821 -7.444) 9.895 6.004 ( -2.637 6.491 -2.334) 7.385 6.004 ( 2.637 6.491 -2.334) 7.385 6.486 ( -8.110 -5.148 2.493) 9.924 6.486 ( 8.110 -5.148 2.493) 9.924 7.257 ( -10.400 0.953 -1.339) 10.529 7.257 ( 10.400 0.953 -1.339) 10.529 7.677 ( -8.386 -3.078 -1.987) 9.151 7.677 ( 8.386 -3.078 -1.987) 9.151 9.169 ( -8.212 3.397 2.041) 9.119 9.169 ( 8.212 3.397 2.041) 9.119 9.431 ( -13.575 -2.454 4.590) 14.538 9.431 ( 13.575 -2.454 4.590) 14.538 9.723 ( -13.060 0.868 -0.969) 13.124 9.723 ( 13.060 0.868 -0.969) 13.124 9.809 ( -13.013 -0.862 -1.299) 13.106 9.809 ( 13.013 -0.862 -1.299) 13.106 12.171 ( -1.498 1.851 -0.988) 2.578 12.171 ( 1.498 1.851 -0.988) 2.578 12.226 ( -2.606 4.585 -2.247) 5.733 12.226 ( 2.606 4.585 -2.247) 5.733 12.545 ( -2.500 -0.849 -1.114) 2.866 12.545 ( 2.500 -0.849 -1.114) 2.866 12.948 ( -6.674 -9.767 0.341) 11.835 12.948 ( 6.674 -9.767 0.341) 11.835 13.551 ( -5.027 8.450 2.258) 10.088 13.551 ( 5.027 8.450 2.258) 10.088 14.123 ( -9.876 -3.143 5.878) 11.915 14.123 ( 9.876 -3.143 5.878) 11.915 20.732 ( -0.361 0.960 0.751) 1.271 20.732 ( 0.361 0.960 0.751) 1.271 20.933 ( -0.828 0.515 -1.743) 1.997 20.933 ( 0.828 0.515 -1.743) 1.997 21.747 ( -3.018 3.051 -4.315) 6.086 21.747 ( 3.018 3.051 -4.315) 6.086 22.293 ( -2.442 -6.346 0.145) 6.801 22.293 ( 2.442 -6.346 0.145) 6.801 22.488 ( -2.536 1.924 -1.035) 3.347 22.488 ( 2.536 1.924 -1.035) 3.347 22.817 ( -9.486 -3.731 3.738) 10.857 22.817 ( 9.486 -3.731 3.738) 10.857 22.919 ( -1.963 5.542 -2.952) 6.579 22.919 ( 1.963 5.542 -2.952) 6.579 23.183 ( -0.399 -1.615 -2.192) 2.752 23.183 ( 0.399 -1.615 -2.192) 2.752 ======================= Grid point 119 (45/60) ======================= q-point: ( 0.00 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.000 1.630 5.877) 6.099 0.948 ( 0.000 -2.599 3.981) 4.754 1.045 ( 0.000 0.987 5.741) 5.825 1.053 ( 0.000 0.562 2.655) 2.714 1.095 ( 0.000 0.670 3.977) 4.033 1.118 ( 0.000 -0.939 7.265) 7.325 1.207 ( 0.000 -1.124 -0.177) 1.138 1.239 ( 0.000 -2.412 0.757) 2.528 1.375 ( 0.000 0.589 -1.032) 1.188 1.385 ( 0.000 -0.195 -1.404) 1.417 1.529 ( 0.000 0.034 3.335) 3.335 1.547 ( 0.000 -1.926 5.370) 5.705 1.683 ( 0.000 1.168 3.629) 3.812 1.712 ( 0.000 -0.729 3.848) 3.916 1.860 ( 0.000 3.768 -6.400) 7.427 1.892 ( 0.000 1.144 -0.663) 1.322 2.147 ( 0.000 2.446 4.353) 4.993 2.184 ( 0.000 -0.348 -2.373) 2.398 2.301 ( 0.000 0.642 2.549) 2.629 2.309 ( 0.000 -0.434 3.377) 3.405 2.439 ( 0.000 -0.050 -2.043) 2.043 2.441 ( 0.000 0.805 1.702) 1.883 2.526 ( 0.000 -0.835 0.429) 0.939 2.544 ( 0.000 -3.574 -2.271) 4.235 2.582 ( 0.000 2.668 8.630) 9.033 2.627 ( 0.000 -1.136 9.431) 9.499 2.763 ( 0.000 1.573 3.517) 3.853 2.782 ( 0.000 0.437 1.277) 1.349 3.036 ( 0.000 4.836 0.531) 4.865 3.126 ( 0.000 -3.282 3.220) 4.598 3.239 ( 0.000 5.052 12.206) 13.211 3.350 ( 0.000 -5.263 15.702) 16.560 3.492 ( 0.000 4.606 0.170) 4.609 3.517 ( 0.000 3.044 2.710) 4.076 3.578 ( 0.000 0.121 3.619) 3.621 3.660 ( 0.000 -6.681 7.339) 9.924 3.868 ( 0.000 -0.095 -4.488) 4.489 3.882 ( 0.000 -0.005 -0.445) 0.445 3.979 ( 0.000 0.325 -3.844) 3.858 4.007 ( 0.000 0.848 -0.480) 0.974 4.136 ( 0.000 2.436 1.138) 2.689 4.184 ( 0.000 -1.216 2.366) 2.660 4.267 ( 0.000 -1.171 -3.181) 3.390 4.305 ( 0.000 -2.618 -0.372) 2.644 4.606 ( 0.000 4.020 -5.589) 6.885 4.737 ( 0.000 -7.651 -0.851) 7.698 4.951 ( 0.000 5.289 -4.978) 7.263 5.036 ( 0.000 -2.654 -3.682) 4.538 5.311 ( 0.000 -0.055 -4.319) 4.319 5.324 ( 0.000 -1.124 -5.328) 5.445 5.834 ( 0.000 3.730 -2.685) 4.596 5.875 ( 0.000 0.015 -1.046) 1.046 5.944 ( 0.000 5.566 -1.617) 5.796 6.090 ( 0.000 -7.503 0.540) 7.523 6.349 ( 0.000 11.552 -2.874) 11.904 6.582 ( 0.000 -10.144 1.205) 10.215 7.052 ( 0.000 6.685 -2.272) 7.061 7.219 ( 0.000 -8.867 -2.620) 9.246 8.029 ( 0.000 4.776 -0.455) 4.798 8.135 ( 0.000 -5.219 -0.564) 5.250 8.868 ( 0.000 -0.120 1.566) 1.570 8.871 ( 0.000 -0.355 1.865) 1.899 9.029 ( 0.000 0.504 -1.055) 1.170 9.037 ( 0.000 -0.221 -1.136) 1.158 9.602 ( 0.000 7.115 3.938) 8.132 9.756 ( 0.000 -7.103 5.469) 8.964 10.140 ( 0.000 1.718 -1.034) 2.005 10.175 ( 0.000 -1.606 -0.756) 1.775 12.183 ( 0.000 2.487 -1.018) 2.687 12.198 ( 0.000 1.753 0.682) 1.881 12.276 ( 0.000 2.734 -2.485) 3.695 12.358 ( 0.000 -4.915 2.107) 5.348 12.519 ( 0.000 3.708 -2.223) 4.323 12.597 ( 0.000 -3.395 -2.583) 4.266 12.656 ( 0.000 8.565 -2.686) 8.976 12.876 ( 0.000 -11.803 -2.500) 12.065 13.540 ( 0.000 6.836 1.875) 7.088 13.678 ( 0.000 -6.011 3.020) 6.727 14.149 ( 0.000 12.530 5.534) 13.697 14.402 ( 0.000 -11.355 4.513) 12.219 20.744 ( 0.000 1.023 -0.126) 1.031 20.769 ( 0.000 -1.367 -0.571) 1.482 20.871 ( 0.000 2.596 -0.280) 2.611 20.902 ( 0.000 -0.356 -0.794) 0.870 21.885 ( 0.000 7.097 -2.837) 7.643 21.987 ( 0.000 10.341 -3.877) 11.044 22.016 ( 0.000 -7.006 -2.416) 7.411 22.230 ( 0.000 -10.585 -3.118) 11.034 22.422 ( 0.000 2.259 0.995) 2.468 22.477 ( 0.000 -2.753 1.182) 2.996 22.770 ( 0.000 11.905 3.932) 12.538 22.995 ( 0.000 4.887 -3.148) 5.813 23.030 ( 0.000 -10.190 3.541) 10.788 23.046 ( 0.000 5.699 -2.108) 6.077 23.112 ( 0.000 -8.156 -1.392) 8.274 23.151 ( 0.000 -4.191 -1.691) 4.519 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.17 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -1.456 1.150 6.196) 6.467 0.920 ( -2.490 -1.950 4.216) 5.270 1.046 ( 0.244 0.430 4.277) 4.306 1.055 ( 0.734 0.051 2.876) 2.968 1.072 ( -1.219 2.513 6.022) 6.638 1.144 ( 1.306 -2.881 5.721) 6.537 1.216 ( 0.988 0.705 0.210) 1.232 1.266 ( 2.309 -3.513 -1.121) 4.350 1.348 ( -2.724 0.521 -1.639) 3.222 1.356 ( -2.738 -0.035 -1.488) 3.117 1.549 ( 1.830 0.341 4.131) 4.531 1.571 ( 1.496 -1.542 4.312) 4.817 1.659 ( -1.522 3.634 2.530) 4.683 1.712 ( -0.312 -1.217 2.864) 3.127 1.840 ( -1.547 2.916 -3.574) 4.865 1.880 ( -1.394 -0.480 0.572) 1.582 2.138 ( -0.313 2.440 3.929) 4.636 2.189 ( 0.066 -1.502 -0.600) 1.619 2.318 ( 1.383 0.612 2.473) 2.899 2.329 ( 2.064 -0.452 2.214) 3.061 2.419 ( -2.019 1.206 3.120) 3.907 2.442 ( -0.285 -1.061 1.045) 1.516 2.499 ( -2.427 0.261 -0.408) 2.475 2.533 ( -1.367 -2.439 -0.706) 2.884 2.602 ( 2.125 0.647 6.841) 7.193 2.626 ( 1.043 -1.381 7.958) 8.144 2.772 ( 0.761 2.545 2.779) 3.844 2.808 ( 2.135 -0.002 0.929) 2.329 3.020 ( -1.605 3.847 0.870) 4.259 3.097 ( -2.999 -3.161 3.839) 5.807 3.274 ( 3.456 4.863 10.940) 12.461 3.366 ( 1.646 -3.413 12.500) 13.062 3.475 ( -0.455 6.362 1.266) 6.503 3.548 ( 0.146 3.782 5.768) 6.899 3.598 ( 2.977 -3.628 1.794) 5.024 3.659 ( 0.020 -6.658 5.560) 8.675 3.856 ( -1.454 1.632 0.754) 2.312 3.888 ( 0.187 -1.387 0.122) 1.405 3.955 ( -0.056 3.293 -5.891) 6.749 4.041 ( 1.654 -2.719 -2.453) 4.019 4.114 ( -1.597 1.967 1.261) 2.830 4.175 ( -1.151 -2.785 2.607) 3.985 4.245 ( -1.473 1.680 -2.316) 3.218 4.297 ( -1.428 -2.178 -1.774) 3.151 4.604 ( -0.103 3.923 -6.491) 7.585 4.720 ( -1.745 -5.959 -3.698) 7.228 4.930 ( -1.500 3.680 -1.349) 4.196 5.010 ( -2.242 -3.278 -0.842) 4.060 5.359 ( 4.689 1.078 -5.550) 7.345 5.387 ( 5.649 -1.485 -5.900) 8.302 5.806 ( -2.579 4.113 -2.538) 5.478 5.859 ( -1.912 -1.221 -1.764) 2.874 5.983 ( 3.721 5.737 -1.212) 6.944 6.120 ( 3.196 -6.887 0.273) 7.598 6.327 ( -2.394 11.047 -2.991) 11.693 6.552 ( -3.142 -9.919 1.088) 10.461 7.078 ( 2.868 6.367 -2.183) 7.316 7.239 ( 2.070 -8.544 -2.469) 9.132 7.899 ( -11.349 4.805 -0.496) 12.334 8.006 ( -11.312 -5.215 -0.498) 12.466 8.928 ( 5.738 0.751 1.736) 6.042 8.945 ( 7.326 -0.867 1.784) 7.590 9.170 ( 13.328 1.252 -0.914) 13.417 9.197 ( 14.101 -1.212 -1.348) 14.217 9.559 ( -4.410 6.918 3.895) 9.082 9.707 ( -5.071 -6.762 5.394) 10.027 10.097 ( -4.526 1.644 -1.085) 4.936 10.131 ( -4.652 -1.538 -0.843) 4.971 12.183 ( 0.198 2.476 -0.182) 2.490 12.208 ( 0.684 0.838 -0.027) 1.082 12.281 ( 0.703 3.901 -2.091) 4.481 12.364 ( 0.372 -2.794 0.776) 2.924 12.519 ( -0.113 2.888 -2.367) 3.736 12.584 ( -1.239 -2.739 -2.470) 3.891 12.664 ( 0.987 5.624 -2.160) 6.105 12.859 ( -1.681 -11.499 -2.310) 11.849 13.562 ( 2.242 6.891 2.105) 7.546 13.695 ( 1.731 -5.437 3.151) 6.518 14.107 ( -4.041 11.496 5.609) 13.415 14.340 ( -6.096 -10.419 4.994) 13.063 20.744 ( 0.015 0.959 -0.180) 0.976 20.763 ( -0.485 -0.744 -0.426) 0.984 20.890 ( 1.705 1.947 -0.595) 2.656 20.915 ( 1.198 -0.321 -0.975) 1.577 21.865 ( -1.838 6.899 -2.785) 7.664 21.925 ( -3.688 3.351 -3.738) 6.229 22.069 ( 2.811 -1.674 -2.427) 4.073 22.215 ( -1.483 -9.796 -2.662) 10.259 22.441 ( 1.972 2.589 0.934) 3.386 22.503 ( 2.713 -3.071 1.211) 4.273 22.741 ( -2.909 10.898 3.502) 11.811 22.972 ( -3.464 -5.156 2.629) 6.745 23.021 ( -0.275 0.272 -1.367) 1.420 23.049 ( -0.120 3.585 -2.231) 4.224 23.104 ( 0.033 -4.941 -2.442) 5.512 23.147 ( -0.329 -3.821 -1.786) 4.230 ======================= Grid point 121 (47/60) ======================= q-point: ( 0.33 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -0.353 0.638 4.801) 4.856 0.881 ( -1.164 -0.863 3.267) 3.574 1.036 ( -1.371 0.407 3.512) 3.792 1.042 ( -1.409 0.083 4.630) 4.840 1.101 ( 3.115 1.749 5.220) 6.325 1.165 ( 1.159 -3.098 5.057) 6.042 1.228 ( -0.755 2.156 -0.420) 2.322 1.280 ( -3.614 -0.342 -0.897) 3.739 1.313 ( 0.032 -0.335 -1.141) 1.190 1.317 ( 1.945 -2.139 -3.207) 4.318 1.552 ( -2.343 2.852 1.994) 4.195 1.572 ( -0.500 -0.124 3.504) 3.542 1.676 ( 2.608 1.277 2.463) 3.808 1.706 ( 0.256 0.450 0.759) 0.919 1.811 ( -1.388 -0.053 1.553) 2.084 1.841 ( -2.502 -2.141 2.847) 4.353 2.145 ( 1.039 1.876 3.637) 4.222 2.189 ( -0.096 -1.553 1.194) 1.961 2.332 ( -0.304 1.353 6.634) 6.777 2.371 ( 0.685 -1.707 3.456) 3.915 2.395 ( 1.081 -0.006 1.397) 1.766 2.410 ( -1.413 -1.063 4.697) 5.019 2.467 ( -1.325 -0.426 -1.170) 1.819 2.495 ( -2.481 -2.246 -0.666) 3.412 2.645 ( 2.865 1.733 5.859) 6.748 2.686 ( 3.637 -1.550 5.043) 6.408 2.784 ( 0.740 2.977 0.959) 3.214 2.844 ( 1.130 -1.177 -0.295) 1.659 2.983 ( -1.837 1.974 2.012) 3.364 3.024 ( -4.123 -2.314 3.834) 6.088 3.353 ( 4.177 5.200 8.512) 10.814 3.411 ( 2.854 1.220 8.255) 8.819 3.466 ( -0.683 5.430 4.814) 7.289 3.535 ( -1.246 0.627 7.056) 7.192 3.637 ( 0.625 -3.303 1.444) 3.659 3.663 ( -0.259 -5.261 1.602) 5.505 3.843 ( 1.243 1.793 5.021) 5.475 3.890 ( 0.119 -2.258 3.387) 4.073 3.971 ( 0.722 2.283 -6.225) 6.670 4.030 ( -2.738 -2.905 -4.009) 5.658 4.116 ( 1.994 1.367 0.602) 2.491 4.158 ( -0.039 -2.400 1.765) 2.979 4.215 ( -1.731 2.235 -2.186) 3.574 4.249 ( -3.251 -0.795 -2.391) 4.113 4.608 ( 0.648 3.325 -8.331) 8.993 4.676 ( -2.597 -1.735 -8.000) 8.588 4.916 ( 0.121 0.020 3.646) 3.648 4.967 ( -2.122 -3.720 3.109) 5.292 5.466 ( 5.933 2.325 -5.443) 8.380 5.507 ( 6.122 -1.574 -6.015) 8.726 5.744 ( -3.489 3.603 -3.385) 6.051 5.802 ( -4.020 -2.060 -3.188) 5.529 6.068 ( 4.883 6.514 -1.011) 8.204 6.211 ( 6.084 -6.398 0.347) 8.835 6.260 ( -4.327 9.551 -3.068) 10.925 6.466 ( -5.677 -9.281 0.776) 10.908 7.163 ( 5.889 5.175 -1.905) 8.067 7.292 ( 2.835 -6.779 -2.016) 7.619 7.679 ( -9.881 4.105 -0.973) 10.744 7.777 ( -11.437 -5.069 -0.936) 12.545 9.073 ( 9.142 2.793 2.327) 9.838 9.130 ( 11.449 -2.446 2.700) 12.014 9.425 ( -3.110 5.477 3.180) 7.056 9.471 ( 11.836 1.690 -0.474) 11.965 9.498 ( 14.584 -1.257 -1.447) 14.709 9.569 ( -8.802 -5.525 4.809) 11.451 9.967 ( -9.173 1.532 -1.156) 9.372 9.999 ( -9.216 -1.452 -1.089) 9.393 12.192 ( 0.693 2.060 0.346) 2.201 12.214 ( -0.090 0.179 0.130) 0.239 12.306 ( 1.772 5.561 -2.264) 6.261 12.364 ( -0.507 1.642 -1.670) 2.396 12.516 ( -0.006 1.374 -2.210) 2.603 12.555 ( -1.666 -2.027 -2.261) 3.464 12.699 ( 2.595 -0.905 -1.363) 3.068 12.816 ( -2.815 -10.136 -1.823) 10.677 13.624 ( 4.208 6.995 2.700) 8.598 13.733 ( 1.437 -2.163 3.380) 4.262 14.025 ( -3.148 6.739 5.760) 9.408 14.192 ( -8.668 -8.000 5.699) 13.100 20.745 ( 0.146 0.786 -0.288) 0.849 20.754 ( -0.355 0.020 -0.343) 0.494 20.924 ( 1.631 1.128 -0.993) 2.218 20.939 ( 0.962 -0.126 -1.258) 1.589 21.831 ( -1.298 5.518 -2.906) 6.370 21.863 ( -2.772 2.534 -3.725) 5.290 22.113 ( 1.919 -3.350 -1.974) 4.336 22.181 ( -1.879 -7.875 -2.009) 8.342 22.495 ( 3.586 3.668 0.924) 5.212 22.579 ( 5.144 -3.985 1.218) 6.621 22.668 ( -4.407 8.241 2.990) 9.812 22.856 ( -7.725 -8.815 4.107) 12.420 23.028 ( 0.654 5.014 -3.005) 5.882 23.045 ( -0.216 4.911 -2.843) 5.679 23.117 ( 0.885 -3.564 -2.479) 4.431 23.140 ( -0.416 -3.542 -1.982) 4.080 ======================= Grid point 122 (48/60) ======================= q-point: (-0.50 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -0.495 0.208 2.586) 2.641 0.870 ( 0.495 0.208 2.586) 2.641 1.020 ( -0.237 -0.062 4.695) 4.701 1.020 ( 0.237 -0.062 4.695) 4.701 1.161 ( -2.594 -0.188 4.882) 5.532 1.161 ( 2.594 -0.188 4.882) 5.532 1.221 ( -1.959 0.939 -0.688) 2.279 1.221 ( 1.959 0.939 -0.688) 2.279 1.334 ( -0.941 -0.571 -2.570) 2.796 1.334 ( 0.941 -0.571 -2.570) 2.796 1.539 ( -1.557 0.662 2.585) 3.090 1.539 ( 1.557 0.662 2.585) 3.090 1.714 ( -0.648 1.885 -0.147) 1.999 1.714 ( 0.648 1.885 -0.147) 1.999 1.801 ( -0.971 -2.638 5.038) 5.769 1.801 ( 0.971 -2.638 5.038) 5.769 2.173 ( -1.586 0.668 2.531) 3.060 2.173 ( 1.586 0.668 2.531) 3.060 2.339 ( -1.674 -0.730 8.437) 8.632 2.339 ( 1.674 -0.730 8.437) 8.632 2.432 ( -2.199 -0.751 1.139) 2.588 2.432 ( 2.199 -0.751 1.139) 2.588 2.444 ( -2.848 -1.852 -0.967) 3.532 2.444 ( 2.848 -1.852 -0.967) 3.532 2.700 ( -2.150 2.604 4.838) 5.900 2.700 ( 2.150 2.604 4.838) 5.900 2.827 ( -2.960 -2.195 -0.735) 3.758 2.827 ( 2.960 -2.195 -0.735) 3.758 2.969 ( -0.973 0.479 3.359) 3.530 2.969 ( 0.973 0.479 3.359) 3.530 3.418 ( -2.449 6.932 4.938) 8.856 3.418 ( 2.449 6.932 4.938) 8.856 3.492 ( -3.192 -0.647 9.821) 10.347 3.492 ( 3.192 -0.647 9.821) 10.347 3.647 ( -0.850 -3.096 -0.222) 3.218 3.647 ( 0.850 -3.096 -0.222) 3.218 3.882 ( -1.542 -1.814 6.790) 7.195 3.882 ( 1.542 -1.814 6.790) 7.195 3.983 ( -1.358 0.397 -5.781) 5.951 3.983 ( 1.358 0.397 -5.781) 5.951 4.161 ( -1.603 -0.448 1.003) 1.944 4.161 ( 1.603 -0.448 1.003) 1.944 4.195 ( -1.261 0.723 -3.149) 3.468 4.195 ( 1.261 0.723 -3.149) 3.468 4.631 ( -1.874 1.653 -9.244) 9.576 4.631 ( 1.874 1.653 -9.244) 9.576 4.932 ( -1.452 -2.749 4.864) 5.773 4.932 ( 1.452 -2.749 4.864) 5.773 5.559 ( -2.394 1.795 -4.384) 5.308 5.559 ( 2.394 1.795 -4.384) 5.308 5.724 ( -2.838 -0.788 -4.933) 5.746 5.724 ( 2.838 -0.788 -4.933) 5.746 6.165 ( -5.211 8.493 -1.754) 10.117 6.165 ( 5.211 8.493 -1.754) 10.117 6.343 ( -7.018 -8.154 0.285) 10.762 6.343 ( 7.018 -8.154 0.285) 10.762 7.281 ( -5.024 0.975 -1.548) 5.346 7.281 ( 5.024 0.975 -1.548) 5.346 7.612 ( -4.189 -2.259 -1.497) 4.989 7.612 ( 4.189 -2.259 -1.497) 4.989 9.259 ( -9.848 4.862 2.892) 11.357 9.259 ( 9.848 4.862 2.892) 11.357 9.359 ( -11.896 -4.293 4.373) 13.382 9.359 ( 11.896 -4.293 4.373) 13.382 9.747 ( -11.327 1.273 -1.801) 11.540 9.747 ( 11.327 1.273 -1.801) 11.540 9.785 ( -11.274 -1.263 -0.899) 11.380 9.785 ( 11.274 -1.263 -0.899) 11.380 12.206 ( -0.687 1.123 0.464) 1.396 12.206 ( 0.687 1.123 0.464) 1.396 12.342 ( -1.755 4.958 -2.725) 5.923 12.342 ( 1.755 4.958 -2.725) 5.923 12.526 ( -1.170 -0.696 -2.038) 2.451 12.526 ( 1.170 -0.696 -2.038) 2.451 12.757 ( -3.248 -6.766 -1.337) 7.623 12.757 ( 3.248 -6.766 -1.337) 7.623 13.709 ( -3.910 5.299 3.284) 7.359 13.709 ( 3.910 5.299 3.284) 7.359 14.046 ( -5.522 -3.255 5.871) 8.692 14.046 ( 5.522 -3.255 5.871) 8.692 20.749 ( -0.233 0.499 -0.345) 0.649 20.749 ( 0.233 0.499 -0.345) 0.649 20.945 ( -0.415 0.416 -1.248) 1.379 20.945 ( 0.415 0.416 -1.248) 1.379 21.826 ( -0.910 3.560 -3.324) 4.955 21.826 ( 0.910 3.560 -3.324) 4.955 22.147 ( -1.735 -5.596 -1.786) 6.125 22.147 ( 1.735 -5.596 -1.786) 6.125 22.574 ( -4.534 5.548 1.038) 7.240 22.574 ( 4.534 5.548 1.038) 7.240 22.707 ( -7.407 -6.112 3.263) 10.142 22.707 ( 7.407 -6.112 3.263) 10.142 23.039 ( -0.455 5.284 -2.872) 6.032 23.039 ( 0.455 5.284 -2.872) 6.032 23.131 ( -0.589 -3.413 -2.308) 4.162 23.131 ( 0.589 -3.413 -2.308) 4.162 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 -0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 -0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 -0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.935 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 -0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 -0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.941 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.287 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.586 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 6.322 ( 0.000 0.000 0.000) 0.000 6.845 ( 0.000 0.000 0.000) 0.000 6.893 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.900 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.885 ( 0.000 0.000 0.000) 0.000 8.905 ( 0.000 0.000 0.000) 0.000 9.016 ( 0.000 0.000 0.000) 0.000 9.030 ( 0.000 0.000 0.000) 0.000 9.454 ( 0.000 0.000 0.000) 0.000 9.996 ( 0.000 0.000 0.000) 0.000 10.081 ( 0.000 0.000 0.000) 0.000 10.212 ( 0.000 0.000 0.000) 0.000 12.056 ( 0.000 0.000 0.000) 0.000 12.091 ( 0.000 0.000 0.000) 0.000 12.175 ( 0.000 0.000 0.000) 0.000 12.458 ( 0.000 0.000 0.000) 0.000 12.458 ( 0.000 0.000 -0.000) 0.000 12.562 ( 0.000 0.000 0.000) 0.000 12.652 ( 0.000 0.000 0.000) 0.000 13.240 ( 0.000 0.000 0.000) 0.000 13.358 ( 0.000 0.000 0.000) 0.000 13.806 ( 0.000 0.000 0.000) 0.000 13.854 ( 0.000 0.000 0.000) 0.000 14.688 ( 0.000 0.000 0.000) 0.000 20.763 ( 0.000 0.000 0.000) 0.000 20.764 ( 0.000 0.000 0.000) 0.000 20.839 ( 0.000 0.000 0.000) 0.000 20.843 ( 0.000 0.000 0.000) 0.000 21.567 ( 0.000 0.000 0.000) 0.000 21.813 ( 0.000 0.000 0.000) 0.000 22.262 ( 0.000 0.000 0.000) 0.000 22.404 ( 0.000 0.000 0.000) 0.000 22.444 ( 0.000 0.000 0.000) 0.000 22.491 ( 0.000 0.000 -0.000) 0.000 22.560 ( 0.000 0.000 0.000) 0.000 22.761 ( 0.000 0.000 0.000) 0.000 22.877 ( 0.000 0.000 0.000) 0.000 23.184 ( 0.000 0.000 0.000) 0.000 23.188 ( 0.000 0.000 0.000) 0.000 23.480 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 142 (50/60) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -0.366 0.000 0.000) 0.366 0.980 ( -4.200 0.000 0.000) 4.200 1.078 ( -0.738 0.000 0.000) 0.738 1.095 ( -0.852 0.000 0.000) 0.852 1.183 ( 3.968 0.000 0.000) 3.968 1.190 ( 1.231 0.000 0.000) 1.231 1.233 ( 2.937 0.000 -0.000) 2.937 1.251 ( -5.337 0.000 0.000) 5.337 1.391 ( -1.060 0.000 0.000) 1.060 1.411 ( -7.975 0.000 0.000) 7.975 1.504 ( -2.592 0.000 0.000) 2.592 1.555 ( -1.242 0.000 0.000) 1.242 1.626 ( 2.010 0.000 -0.000) 2.010 1.712 ( -0.680 0.000 -0.000) 0.680 1.732 ( 5.062 0.000 0.000) 5.062 1.956 ( 3.373 0.000 -0.000) 3.373 2.080 ( 2.158 0.000 0.000) 2.158 2.267 ( 0.990 0.000 0.000) 0.990 2.310 ( 4.511 0.000 0.000) 4.511 2.311 ( 5.585 0.000 0.000) 5.585 2.358 ( -2.872 0.000 0.000) 2.872 2.431 ( 0.990 0.000 0.000) 0.990 2.570 ( -3.319 0.000 0.000) 3.319 2.614 ( -5.541 0.000 0.000) 5.541 2.692 ( -0.040 0.000 0.000) 0.040 2.731 ( 1.176 0.000 -0.000) 1.176 2.766 ( -0.053 0.000 0.000) 0.053 2.770 ( 2.481 0.000 0.000) 2.481 2.928 ( 5.630 0.000 0.000) 5.630 3.144 ( 0.545 0.000 0.000) 0.545 3.252 ( -3.530 0.000 0.000) 3.530 3.406 ( -3.162 0.000 0.000) 3.162 3.495 ( 2.443 0.000 0.000) 2.443 3.542 ( 1.798 0.000 0.000) 1.798 3.744 ( -1.115 0.000 0.000) 1.115 3.836 ( 8.121 0.000 -0.000) 8.121 3.865 ( -5.619 0.000 0.000) 5.619 3.913 ( -3.866 0.000 0.000) 3.866 3.957 ( -1.317 0.000 0.000) 1.317 4.071 ( 2.076 0.000 -0.000) 2.076 4.110 ( 5.871 0.000 0.000) 5.871 4.115 ( 0.502 0.000 0.000) 0.502 4.287 ( -2.400 0.000 0.000) 2.400 4.300 ( -4.770 0.000 0.000) 4.770 4.438 ( -4.150 0.000 -0.000) 4.150 4.683 ( -7.243 0.000 0.000) 7.243 4.975 ( 3.146 0.000 0.000) 3.146 5.195 ( -0.069 0.000 0.000) 0.069 5.289 ( 1.544 0.000 0.000) 1.544 5.388 ( 5.855 0.000 0.000) 5.855 5.565 ( -2.131 0.000 0.000) 2.131 5.833 ( 5.080 0.000 0.000) 5.080 5.849 ( -2.057 0.000 -0.000) 2.057 5.880 ( 0.404 0.000 0.000) 0.404 6.333 ( 1.700 0.000 0.000) 1.700 6.819 ( -2.898 0.000 0.000) 2.898 6.929 ( 3.812 0.000 0.000) 3.812 7.466 ( 2.539 0.000 0.000) 2.539 7.759 ( -12.745 0.000 0.000) 12.745 8.139 ( -11.538 0.000 0.000) 11.538 8.926 ( 3.328 0.000 0.000) 3.328 8.985 ( 8.944 0.000 0.000) 8.944 9.144 ( 12.881 0.000 0.000) 12.881 9.209 ( 14.845 0.000 0.000) 14.845 9.411 ( -4.474 0.000 0.000) 4.474 9.937 ( -6.196 0.000 0.000) 6.196 10.041 ( -4.321 0.000 0.000) 4.321 10.165 ( -4.893 0.000 0.000) 4.893 12.068 ( 1.205 0.000 0.000) 1.205 12.096 ( 0.598 0.000 0.000) 0.598 12.169 ( -0.604 0.000 0.000) 0.604 12.344 ( -6.838 0.000 0.000) 6.838 12.469 ( 1.161 0.000 0.000) 1.161 12.637 ( -1.475 0.000 0.000) 1.475 12.710 ( 10.356 0.000 0.000) 10.356 13.237 ( -0.538 0.000 0.000) 0.538 13.364 ( 0.634 0.000 0.000) 0.634 13.709 ( -7.063 0.000 0.000) 7.063 13.926 ( 4.877 0.000 0.000) 4.877 14.615 ( -7.327 0.000 0.000) 7.327 20.747 ( -1.052 0.000 0.000) 1.052 20.754 ( -0.780 0.000 0.000) 0.780 20.856 ( 1.513 0.000 0.000) 1.513 20.870 ( 2.061 0.000 0.000) 2.061 21.578 ( 1.113 0.000 0.000) 1.113 21.791 ( -2.245 0.000 0.000) 2.245 22.284 ( 2.154 0.000 -0.000) 2.154 22.409 ( 0.531 0.000 0.000) 0.531 22.438 ( -0.620 0.000 -0.000) 0.620 22.483 ( -0.751 0.000 0.000) 0.751 22.598 ( 4.029 0.000 0.000) 4.029 22.766 ( 0.582 0.000 0.000) 0.582 22.866 ( -1.075 0.000 0.000) 1.075 23.182 ( -0.174 0.000 0.000) 0.174 23.185 ( -0.281 0.000 0.000) 0.281 23.385 ( -9.343 0.000 0.000) 9.343 ======================= Grid point 144 (51/60) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -1.073 0.000 0.000) 1.073 0.910 ( -2.542 0.000 0.000) 2.542 1.073 ( 0.125 0.000 0.000) 0.125 1.082 ( -0.405 0.000 0.000) 0.405 1.157 ( -3.877 0.000 0.000) 3.877 1.191 ( -3.402 0.000 0.000) 3.402 1.255 ( 3.085 0.000 0.000) 3.085 1.279 ( -1.640 0.000 0.000) 1.640 1.280 ( 1.675 0.000 0.000) 1.675 1.358 ( -2.271 0.000 0.000) 2.271 1.489 ( -0.024 0.000 0.000) 0.024 1.526 ( -1.706 0.000 0.000) 1.706 1.663 ( 1.624 0.000 -0.000) 1.624 1.698 ( -0.677 0.000 0.000) 0.677 1.831 ( 4.954 0.000 0.000) 4.954 1.970 ( -1.522 0.000 -0.000) 1.522 2.137 ( 3.678 0.000 0.000) 3.678 2.293 ( -3.916 0.000 -0.000) 3.916 2.302 ( 2.887 0.000 0.000) 2.887 2.413 ( 5.204 0.000 -0.000) 5.204 2.438 ( 6.186 0.000 0.000) 6.186 2.448 ( 0.937 0.000 0.000) 0.937 2.497 ( -5.999 0.000 -0.000) 5.999 2.510 ( -2.719 0.000 0.000) 2.719 2.697 ( 0.633 0.000 0.000) 0.633 2.737 ( -0.552 0.000 -0.000) 0.552 2.767 ( 0.264 0.000 0.000) 0.264 2.804 ( 0.542 0.000 0.000) 0.542 3.051 ( 6.317 0.000 0.000) 6.317 3.170 ( 2.544 0.000 0.000) 2.544 3.186 ( -2.972 0.000 0.000) 2.972 3.337 ( -4.077 0.000 0.000) 4.077 3.561 ( 4.335 0.000 0.000) 4.335 3.589 ( 3.021 0.000 0.000) 3.021 3.714 ( -2.266 0.000 0.000) 2.266 3.752 ( -5.755 0.000 0.000) 5.755 3.860 ( -1.362 0.000 0.000) 1.362 3.918 ( -2.627 0.000 0.000) 2.627 3.988 ( 6.855 0.000 0.000) 6.855 4.090 ( -0.161 0.000 -0.000) 0.161 4.139 ( 2.115 0.000 0.000) 2.115 4.203 ( -4.294 0.000 0.000) 4.294 4.207 ( 3.187 0.000 -0.000) 3.187 4.230 ( -3.219 0.000 0.000) 3.219 4.361 ( -2.306 0.000 -0.000) 2.306 4.534 ( -7.642 0.000 0.000) 7.642 5.045 ( 3.927 0.000 0.000) 3.927 5.173 ( -2.226 0.000 0.000) 2.226 5.345 ( 4.054 0.000 0.000) 4.054 5.509 ( -3.659 0.000 0.000) 3.659 5.518 ( 7.500 0.000 0.000) 7.500 5.782 ( -5.043 0.000 0.000) 5.043 5.893 ( 1.004 0.000 0.000) 1.004 5.912 ( 2.086 0.000 0.000) 2.086 6.413 ( 7.051 0.000 0.000) 7.051 6.730 ( -6.455 0.000 0.000) 6.455 7.041 ( 8.055 0.000 0.000) 8.055 7.488 ( -14.451 0.000 0.000) 14.451 7.545 ( 5.841 0.000 0.000) 5.841 7.902 ( -12.308 0.000 0.000) 12.308 9.015 ( 5.965 0.000 0.000) 5.965 9.217 ( 14.491 0.000 0.000) 14.491 9.294 ( -7.346 0.000 0.000) 7.346 9.428 ( 15.547 0.000 0.000) 15.547 9.517 ( 16.317 0.000 0.000) 16.317 9.765 ( -11.691 0.000 0.000) 11.691 9.915 ( -8.843 0.000 0.000) 8.843 10.027 ( -9.536 0.000 0.000) 9.536 12.101 ( 2.274 0.000 0.000) 2.274 12.112 ( 0.997 0.000 0.000) 0.997 12.154 ( -1.009 0.000 0.000) 1.009 12.232 ( -4.901 0.000 0.000) 4.901 12.501 ( 2.152 0.000 0.000) 2.152 12.599 ( -2.466 0.000 0.000) 2.466 12.915 ( 10.726 0.000 0.000) 10.726 13.207 ( -3.117 0.000 0.000) 3.117 13.386 ( 1.823 0.000 0.000) 1.823 13.563 ( -7.686 0.000 0.000) 7.686 14.041 ( 7.499 0.000 0.000) 7.499 14.431 ( -11.241 0.000 0.000) 11.241 20.734 ( -0.341 0.000 0.000) 0.341 20.741 ( -0.599 0.000 0.000) 0.599 20.887 ( 1.532 0.000 0.000) 1.532 20.902 ( 1.091 0.000 0.000) 1.091 21.611 ( 2.357 0.000 0.000) 2.357 21.734 ( -3.492 0.000 0.000) 3.492 22.334 ( 2.845 0.000 0.000) 2.845 22.419 ( -1.372 0.000 -0.000) 1.372 22.423 ( 0.937 0.000 0.000) 0.937 22.465 ( -1.085 0.000 0.000) 1.085 22.714 ( 8.191 0.000 0.000) 8.191 22.783 ( 1.123 0.000 0.000) 1.123 22.840 ( -1.629 0.000 -0.000) 1.629 23.159 ( -13.421 0.000 0.000) 13.421 23.178 ( -0.189 0.000 0.000) 0.189 23.180 ( -0.275 0.000 0.000) 0.275 ======================= Grid point 146 (52/60) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -0.299 0.000 0.000) 0.299 0.890 ( 0.299 0.000 0.000) 0.299 1.077 ( -0.203 0.000 0.000) 0.203 1.077 ( 0.203 0.000 0.000) 0.203 1.126 ( -1.141 0.000 0.000) 1.141 1.126 ( 1.141 0.000 0.000) 1.141 1.291 ( -0.644 0.000 0.000) 0.644 1.291 ( 0.644 0.000 0.000) 0.644 1.309 ( -2.667 0.000 0.000) 2.667 1.309 ( 2.667 0.000 0.000) 2.667 1.498 ( -1.028 0.000 0.000) 1.028 1.498 ( 1.028 0.000 0.000) 1.028 1.685 ( -0.796 0.000 0.000) 0.796 1.685 ( 0.796 0.000 0.000) 0.796 1.916 ( -3.830 0.000 0.000) 3.830 1.916 ( 3.830 0.000 0.000) 3.830 2.214 ( -4.218 0.000 0.000) 4.218 2.214 ( 4.218 0.000 0.000) 4.218 2.379 ( -5.002 0.000 0.000) 5.002 2.379 ( 5.002 0.000 0.000) 5.002 2.470 ( -1.508 0.000 0.000) 1.508 2.470 ( 1.508 0.000 0.000) 1.508 2.493 ( -0.964 0.000 0.000) 0.964 2.493 ( 0.964 0.000 0.000) 0.964 2.717 ( -1.313 0.000 0.000) 1.313 2.717 ( 1.313 0.000 0.000) 1.313 2.787 ( -1.728 0.000 -0.000) 1.728 2.787 ( 1.728 0.000 -0.000) 1.728 3.137 ( -2.801 0.000 0.000) 2.801 3.137 ( 2.801 0.000 0.000) 2.801 3.249 ( -5.076 0.000 -0.000) 5.076 3.249 ( 5.076 0.000 0.000) 5.076 3.649 ( -4.422 0.000 0.000) 4.422 3.649 ( 4.422 0.000 0.000) 4.422 3.656 ( -4.223 0.000 0.000) 4.223 3.656 ( 4.223 0.000 0.000) 4.223 3.869 ( -2.025 0.000 0.000) 2.025 3.869 ( 2.025 0.000 0.000) 2.025 4.072 ( -1.917 0.000 0.000) 1.917 4.072 ( 1.917 0.000 0.000) 1.917 4.176 ( -1.727 0.000 0.000) 1.727 4.176 ( 1.727 0.000 0.000) 1.727 4.193 ( -3.130 0.000 0.000) 3.130 4.193 ( 3.130 0.000 0.000) 3.130 4.405 ( -5.651 0.000 0.000) 5.651 4.405 ( 5.651 0.000 -0.000) 5.651 5.117 ( -3.481 0.000 0.000) 3.481 5.117 ( 3.481 0.000 0.000) 3.481 5.430 ( -4.485 0.000 0.000) 4.485 5.430 ( 4.485 0.000 0.000) 4.485 5.662 ( -7.307 0.000 0.000) 7.307 5.662 ( 7.307 0.000 0.000) 7.307 5.915 ( -1.023 0.000 0.000) 1.023 5.915 ( 1.023 0.000 0.000) 1.023 6.578 ( -9.128 0.000 0.000) 9.128 6.578 ( 9.128 0.000 0.000) 9.128 7.233 ( -11.968 0.000 0.000) 11.968 7.233 ( 11.968 0.000 0.000) 11.968 7.691 ( -9.541 0.000 0.000) 9.541 7.691 ( 9.541 0.000 0.000) 9.541 9.147 ( -7.693 0.000 0.000) 7.693 9.147 ( 7.693 0.000 0.000) 7.693 9.505 ( -15.033 0.000 0.000) 15.033 9.505 ( 15.033 0.000 0.000) 15.033 9.705 ( -13.069 0.000 0.000) 13.069 9.705 ( 13.069 0.000 0.000) 13.069 9.806 ( -13.618 0.000 0.000) 13.618 9.806 ( 13.618 0.000 0.000) 13.618 12.133 ( -1.136 0.000 0.000) 1.136 12.133 ( 1.136 0.000 0.000) 1.136 12.154 ( -3.358 0.000 0.000) 3.358 12.154 ( 3.358 0.000 0.000) 3.358 12.548 ( -2.682 0.000 0.000) 2.682 12.548 ( 2.682 0.000 0.000) 2.682 13.100 ( -8.126 0.000 0.000) 8.126 13.100 ( 8.126 0.000 0.000) 8.126 13.443 ( -4.526 0.000 0.000) 4.526 13.443 ( 4.526 0.000 0.000) 4.526 14.216 ( -10.693 0.000 0.000) 10.693 14.216 ( 10.693 0.000 0.000) 10.693 20.733 ( -0.209 0.000 0.000) 0.209 20.733 ( 0.209 0.000 0.000) 0.209 20.908 ( -0.502 0.000 0.000) 0.502 20.908 ( 0.502 0.000 0.000) 0.502 21.666 ( -3.397 0.000 0.000) 3.397 21.666 ( 3.397 0.000 0.000) 3.397 22.384 ( -2.271 0.000 0.000) 2.271 22.384 ( 2.271 0.000 0.000) 2.271 22.443 ( -1.142 0.000 0.000) 1.142 22.443 ( 1.142 0.000 -0.000) 1.142 22.808 ( -1.545 0.000 0.000) 1.545 22.808 ( 1.545 0.000 0.000) 1.545 22.909 ( -12.080 0.000 0.000) 12.080 22.909 ( 12.080 0.000 0.000) 12.080 23.177 ( -0.019 0.000 0.000) 0.019 23.177 ( 0.019 0.000 0.000) 0.019 ======================= Grid point 154 (53/60) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 1.517 0.000) 1.517 1.023 ( 0.000 -0.961 0.000) 0.961 1.073 ( 0.000 -0.824 0.000) 0.824 1.098 ( 0.000 0.134 0.000) 0.134 1.170 ( 0.000 -0.929 0.000) 0.929 1.184 ( 0.000 3.021 0.000) 3.021 1.217 ( 0.000 1.806 -0.000) 1.806 1.263 ( 0.000 -3.579 0.000) 3.579 1.377 ( 0.000 -1.639 0.000) 1.639 1.417 ( 0.000 -6.939 0.000) 6.939 1.583 ( 0.000 8.527 0.000) 8.527 1.604 ( 0.000 0.120 -0.000) 0.120 1.678 ( 0.000 0.617 -0.000) 0.617 1.687 ( 0.000 -2.482 0.000) 2.482 1.693 ( 0.000 3.705 0.000) 3.705 1.887 ( 0.000 -0.189 0.000) 0.189 2.095 ( 0.000 2.709 0.000) 2.709 2.254 ( 0.000 0.055 0.000) 0.055 2.302 ( 0.000 3.292 0.000) 3.292 2.314 ( 0.000 4.043 0.000) 4.043 2.341 ( 0.000 -5.445 0.000) 5.445 2.405 ( 0.000 1.262 0.000) 1.262 2.604 ( 0.000 -1.745 0.000) 1.745 2.644 ( 0.000 -3.858 0.000) 3.858 2.694 ( 0.000 0.329 0.000) 0.329 2.710 ( 0.000 1.503 0.000) 1.503 2.723 ( 0.000 1.006 0.000) 1.006 2.833 ( 0.000 -3.112 0.000) 3.112 2.901 ( 0.000 7.826 0.000) 7.826 3.157 ( 0.000 1.321 0.000) 1.321 3.328 ( 0.000 2.807 0.000) 2.807 3.461 ( 0.000 2.239 -0.000) 2.239 3.512 ( 0.000 -0.509 0.000) 0.509 3.518 ( 0.000 4.052 0.000) 4.052 3.687 ( 0.000 -4.504 -0.000) 4.504 3.732 ( 0.000 -1.845 0.000) 1.845 3.916 ( 0.000 -2.943 0.000) 2.943 3.943 ( 0.000 -3.417 -0.000) 3.417 3.982 ( 0.000 3.881 0.000) 3.881 4.001 ( 0.000 -3.017 -0.000) 3.017 4.067 ( 0.000 3.688 0.000) 3.688 4.185 ( 0.000 4.300 0.000) 4.300 4.256 ( 0.000 -7.749 0.000) 7.749 4.320 ( 0.000 0.102 0.000) 0.102 4.466 ( 0.000 -0.282 -0.000) 0.282 4.811 ( 0.000 3.808 -0.000) 3.808 4.893 ( 0.000 -5.150 0.000) 5.150 5.098 ( 0.000 -6.308 0.000) 6.308 5.283 ( 0.000 -0.352 0.000) 0.352 5.290 ( 0.000 -1.416 0.000) 1.416 5.676 ( 0.000 6.718 0.000) 6.718 5.807 ( 0.000 3.688 0.000) 3.688 5.871 ( 0.000 0.180 -0.000) 0.180 6.033 ( 0.000 12.311 0.000) 12.311 6.255 ( 0.000 -6.023 0.000) 6.023 6.782 ( 0.000 -6.139 0.000) 6.139 6.926 ( 0.000 3.174 0.000) 3.174 7.363 ( 0.000 -6.884 0.000) 6.884 7.940 ( 0.000 3.329 0.000) 3.329 8.228 ( 0.000 -3.811 0.000) 3.811 8.885 ( 0.000 -0.030 0.000) 0.030 8.901 ( 0.000 -0.381 0.000) 0.381 9.014 ( 0.000 -0.070 0.000) 0.070 9.028 ( 0.000 -0.145 0.000) 0.145 9.506 ( 0.000 4.808 0.000) 4.808 9.947 ( 0.000 -4.619 0.000) 4.619 10.096 ( 0.000 1.295 0.000) 1.295 10.199 ( 0.000 -1.158 0.000) 1.158 12.113 ( 0.000 5.062 0.000) 5.062 12.116 ( 0.000 2.291 0.000) 2.291 12.198 ( 0.000 1.665 0.000) 1.665 12.462 ( 0.000 0.606 0.000) 0.606 12.497 ( 0.000 3.903 0.000) 3.903 12.505 ( 0.000 -4.925 0.000) 4.925 12.629 ( 0.000 -2.119 0.000) 2.119 13.105 ( 0.000 -11.169 0.000) 11.169 13.415 ( 0.000 5.644 0.000) 5.644 13.816 ( 0.000 -3.579 0.000) 3.579 13.950 ( 0.000 11.188 0.000) 11.188 14.622 ( 0.000 -6.139 0.000) 6.139 20.740 ( 0.000 -0.368 0.000) 0.368 20.798 ( 0.000 -1.904 0.000) 1.904 20.816 ( 0.000 2.847 0.000) 2.847 20.881 ( 0.000 1.477 0.000) 1.477 21.666 ( 0.000 8.779 0.000) 8.779 21.831 ( 0.000 2.004 0.000) 2.004 22.159 ( 0.000 -7.981 0.000) 7.981 22.378 ( 0.000 -6.198 0.000) 6.198 22.400 ( 0.000 0.555 0.000) 0.555 22.540 ( 0.000 -1.814 0.000) 1.814 22.588 ( 0.000 8.218 0.000) 8.218 22.845 ( 0.000 6.207 0.000) 6.207 22.916 ( 0.000 3.704 0.000) 3.704 23.140 ( 0.000 -3.140 0.000) 3.140 23.185 ( 0.000 -1.283 0.000) 1.283 23.370 ( 0.000 -9.906 0.000) 9.906 ======================= Grid point 156 (54/60) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -1.294 0.905 0.000) 1.579 0.982 ( -3.544 -0.021 0.000) 3.545 1.067 ( -0.148 -0.297 0.000) 0.332 1.103 ( -0.273 0.011 0.000) 0.273 1.183 ( 1.441 0.948 -0.000) 1.725 1.185 ( 1.177 -0.885 0.000) 1.473 1.239 ( -2.706 -1.208 0.000) 2.963 1.256 ( 2.390 1.218 -0.000) 2.682 1.339 ( -4.474 -2.631 0.000) 5.191 1.391 ( -1.180 -4.877 0.000) 5.018 1.508 ( -4.238 5.820 0.000) 7.199 1.625 ( 1.857 -0.004 0.000) 1.857 1.645 ( -3.527 4.333 -0.000) 5.587 1.693 ( 0.511 -1.557 0.000) 1.639 1.752 ( 4.905 1.649 0.000) 5.174 1.938 ( 2.789 -1.949 0.000) 3.403 2.109 ( 1.495 2.277 0.000) 2.723 2.266 ( 1.282 0.271 0.000) 1.310 2.325 ( 2.944 1.774 -0.000) 3.437 2.326 ( -1.717 -3.856 0.000) 4.221 2.357 ( 3.806 3.210 0.000) 4.979 2.405 ( 0.224 -0.077 0.000) 0.237 2.567 ( -3.146 -1.086 0.000) 3.328 2.603 ( -3.924 -1.508 0.000) 4.204 2.703 ( 0.122 1.173 0.000) 1.179 2.724 ( 2.230 -0.172 -0.000) 2.236 2.751 ( 1.450 1.235 0.000) 1.904 2.815 ( -0.629 -1.956 0.000) 2.055 2.938 ( 3.000 3.806 0.000) 4.846 3.160 ( -0.200 0.393 0.000) 0.441 3.314 ( -1.170 5.170 0.000) 5.301 3.412 ( -3.124 1.346 -0.000) 3.401 3.527 ( 1.707 -0.526 0.000) 1.786 3.528 ( 1.211 2.979 -0.000) 3.216 3.728 ( -0.565 -1.401 0.000) 1.511 3.781 ( 6.798 -4.442 -0.000) 8.120 3.885 ( -2.032 -1.771 0.000) 2.695 3.897 ( -4.141 1.707 -0.000) 4.479 3.946 ( -0.426 -1.666 0.000) 1.720 4.066 ( 2.834 -0.230 -0.000) 2.844 4.091 ( 1.970 1.340 0.000) 2.382 4.196 ( 1.283 3.447 -0.000) 3.678 4.212 ( -4.010 -6.889 0.000) 7.971 4.296 ( -2.589 0.146 0.000) 2.593 4.426 ( -3.417 0.333 0.000) 3.433 4.715 ( -7.521 1.814 -0.000) 7.737 4.943 ( 3.561 -2.807 0.000) 4.535 5.112 ( 0.689 -5.967 0.000) 6.006 5.289 ( 2.336 0.286 0.000) 2.354 5.361 ( 5.417 -1.657 0.000) 5.665 5.654 ( -2.167 6.563 0.000) 6.911 5.851 ( -2.167 0.074 -0.000) 2.168 5.860 ( 4.663 3.307 0.000) 5.717 6.025 ( -0.694 11.366 0.000) 11.387 6.271 ( 2.036 -5.598 0.000) 5.957 6.752 ( -3.160 -6.358 0.000) 7.100 6.959 ( 3.572 2.965 0.000) 4.642 7.382 ( 1.920 -7.008 0.000) 7.266 7.805 ( -11.866 3.691 0.000) 12.427 8.098 ( -11.452 -3.684 0.000) 12.030 8.931 ( 4.110 0.512 0.000) 4.142 8.979 ( 8.550 -0.571 0.000) 8.569 9.147 ( 13.019 0.315 0.000) 13.023 9.202 ( 14.591 -0.702 0.000) 14.608 9.464 ( -4.323 4.904 0.000) 6.537 9.891 ( -5.884 -4.344 0.000) 7.314 10.054 ( -4.423 1.208 0.000) 4.585 10.153 ( -4.855 -1.122 0.000) 4.982 12.123 ( 0.645 2.325 0.000) 2.413 12.123 ( 1.083 4.986 0.000) 5.103 12.194 ( -0.443 1.871 0.000) 1.923 12.372 ( -5.996 2.270 0.000) 6.411 12.470 ( 0.822 0.248 0.000) 0.859 12.616 ( -1.383 -2.034 0.000) 2.459 12.653 ( 8.356 -4.109 0.000) 9.312 13.090 ( -1.556 -11.500 0.000) 11.605 13.432 ( 1.857 6.207 0.000) 6.479 13.789 ( -3.210 1.831 0.000) 3.695 13.957 ( 1.444 5.864 0.000) 6.039 14.554 ( -6.849 -5.707 0.000) 8.915 20.737 ( -0.247 -0.110 0.000) 0.271 20.771 ( -1.418 0.145 0.000) 1.426 20.853 ( 2.303 0.862 0.000) 2.459 20.894 ( 1.152 1.205 0.000) 1.667 21.664 ( -0.072 7.673 0.000) 7.673 21.809 ( -2.176 1.926 0.000) 2.906 22.183 ( 2.249 -7.765 0.000) 8.084 22.365 ( -1.285 -6.586 0.000) 6.710 22.411 ( 1.106 0.929 0.000) 1.444 22.556 ( 0.079 2.807 0.000) 2.808 22.590 ( 1.984 2.627 0.000) 3.292 22.852 ( 0.652 6.288 0.000) 6.321 22.911 ( -0.466 4.062 0.000) 4.089 23.144 ( 0.338 -2.798 0.000) 2.818 23.181 ( -0.426 -1.276 0.000) 1.345 23.287 ( -8.286 -8.944 0.000) 12.192 ======================= Grid point 158 (55/60) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -1.725 -0.081 0.000) 1.727 0.921 ( -2.490 0.319 0.000) 2.510 1.070 ( 0.421 -0.056 0.000) 0.425 1.091 ( -0.700 0.470 0.000) 0.843 1.170 ( -3.575 -0.216 0.000) 3.582 1.172 ( -3.310 0.538 0.000) 3.354 1.231 ( 2.842 -1.139 -0.000) 3.062 1.285 ( 0.489 -0.327 -0.000) 0.589 1.285 ( 0.844 0.310 0.000) 0.899 1.371 ( -1.652 -1.466 0.000) 2.209 1.468 ( 0.323 1.950 0.000) 1.977 1.576 ( -3.717 3.456 0.000) 5.075 1.662 ( 1.875 0.108 0.000) 1.878 1.700 ( 0.063 -0.134 0.000) 0.148 1.838 ( 4.108 0.086 0.000) 4.109 1.951 ( -1.164 -2.375 0.000) 2.645 2.151 ( 2.807 1.172 0.000) 3.042 2.277 ( -3.212 -1.585 0.000) 3.582 2.306 ( 3.000 0.700 -0.000) 3.081 2.401 ( 3.932 -1.372 0.000) 4.164 2.418 ( 1.245 -1.465 -0.000) 1.923 2.431 ( 2.885 0.850 0.000) 3.008 2.504 ( -3.180 -0.926 -0.000) 3.312 2.512 ( -4.527 0.309 0.000) 4.538 2.716 ( 1.134 1.655 0.000) 2.006 2.762 ( -0.342 1.624 -0.000) 1.660 2.765 ( 2.047 0.695 0.000) 2.162 2.815 ( 0.002 -0.450 0.000) 0.450 3.007 ( 4.127 -2.246 0.000) 4.698 3.134 ( -2.395 -2.064 0.000) 3.162 3.299 ( -0.236 7.491 0.000) 7.494 3.361 ( -2.572 2.739 0.000) 3.757 3.569 ( 3.028 0.834 0.000) 3.141 3.585 ( 4.341 0.117 0.000) 4.342 3.701 ( -2.506 -1.433 0.000) 2.887 3.776 ( -4.690 0.431 0.000) 4.710 3.863 ( 0.047 0.594 -0.000) 0.596 3.923 ( -1.827 0.173 0.000) 1.836 3.953 ( 6.703 -2.599 0.000) 7.189 4.102 ( 1.152 0.510 -0.000) 1.260 4.129 ( 2.100 -0.257 0.000) 2.115 4.129 ( -4.017 -5.525 -0.000) 6.831 4.217 ( -0.366 -0.378 0.000) 0.526 4.227 ( -4.326 -0.254 0.000) 4.334 4.382 ( 0.221 2.978 -0.000) 2.986 4.568 ( -7.374 2.370 0.000) 7.745 5.011 ( 3.451 -3.024 0.000) 4.588 5.107 ( -1.203 -5.061 0.000) 5.202 5.365 ( 5.173 1.782 0.000) 5.471 5.473 ( 5.167 -1.374 0.000) 5.346 5.605 ( -1.967 5.449 0.000) 5.793 5.782 ( -5.163 -0.135 0.000) 5.165 5.939 ( 3.011 3.885 0.000) 4.915 6.010 ( -1.074 8.769 0.000) 8.835 6.353 ( 6.891 -5.416 0.000) 8.765 6.660 ( -6.475 -6.539 0.000) 9.202 7.065 ( 7.592 2.346 0.000) 7.946 7.407 ( -2.402 -5.819 0.000) 6.296 7.594 ( -5.814 3.117 0.000) 6.597 7.863 ( -12.216 -3.579 0.000) 12.730 9.039 ( 7.050 2.200 0.000) 7.385 9.198 ( 13.347 -1.549 0.000) 13.437 9.351 ( -6.967 4.896 0.000) 8.515 9.433 ( 15.663 0.510 -0.000) 15.671 9.506 ( 16.203 -0.982 0.000) 16.232 9.727 ( -11.127 -3.565 0.000) 11.684 9.927 ( -8.965 1.012 0.000) 9.022 10.016 ( -9.484 -1.043 0.000) 9.542 12.139 ( 1.071 2.406 0.000) 2.633 12.153 ( 2.076 4.771 0.000) 5.203 12.181 ( -0.897 2.248 0.000) 2.420 12.273 ( -4.400 3.738 0.000) 5.774 12.494 ( 1.739 -0.539 0.000) 1.820 12.580 ( -2.274 -1.765 0.000) 2.879 12.812 ( 8.070 -7.760 0.000) 11.196 13.042 ( -3.572 -11.848 0.000) 12.375 13.485 ( 3.709 7.707 0.000) 8.553 13.694 ( -6.224 8.119 0.000) 10.231 14.027 ( 6.021 -0.607 0.000) 6.052 14.381 ( -10.516 -4.615 0.000) 11.484 20.734 ( 0.038 0.254 0.000) 0.257 20.750 ( -0.815 0.425 0.000) 0.919 20.893 ( 1.777 0.724 0.000) 1.919 20.914 ( 0.758 0.830 0.000) 1.124 21.671 ( 0.969 5.410 0.000) 5.497 21.757 ( -3.034 2.248 0.000) 3.776 22.234 ( 2.844 -7.727 0.000) 8.234 22.332 ( -2.141 -7.344 0.000) 7.650 22.440 ( 1.925 1.996 0.000) 2.773 22.527 ( -2.245 5.331 0.000) 5.784 22.686 ( 7.321 -2.503 0.000) 7.737 22.868 ( 0.931 6.304 0.000) 6.372 22.900 ( -0.681 4.961 -0.000) 5.007 23.085 ( -11.995 -6.717 0.000) 13.747 23.152 ( 0.434 -2.119 0.000) 2.163 23.171 ( -0.585 -1.328 0.000) 1.452 ======================= Grid point 160 (56/60) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -0.733 -0.140 0.000) 0.746 0.889 ( 0.733 -0.140 0.000) 0.746 1.080 ( -0.542 0.215 0.000) 0.583 1.080 ( 0.542 0.215 0.000) 0.583 1.130 ( -0.174 1.010 0.000) 1.025 1.130 ( 0.174 1.010 0.000) 1.025 1.275 ( -1.541 -1.286 0.000) 2.007 1.275 ( 1.541 -1.286 0.000) 2.007 1.327 ( -2.609 0.348 0.000) 2.632 1.327 ( 2.609 0.348 0.000) 2.632 1.507 ( -3.224 1.797 0.000) 3.691 1.507 ( 3.224 1.797 0.000) 3.691 1.691 ( -1.051 0.322 0.000) 1.100 1.691 ( 1.051 0.322 0.000) 1.100 1.908 ( -3.130 -1.472 0.000) 3.459 1.908 ( 3.130 -1.472 0.000) 3.459 2.212 ( -3.474 -0.132 0.000) 3.476 2.212 ( 3.474 -0.132 0.000) 3.476 2.379 ( -4.382 0.382 0.000) 4.398 2.379 ( 4.382 0.382 0.000) 4.398 2.452 ( -2.268 -1.360 0.000) 2.644 2.452 ( 2.268 -1.360 0.000) 2.644 2.475 ( -1.550 -1.306 0.000) 2.027 2.475 ( 1.550 -1.306 -0.000) 2.027 2.742 ( -1.478 1.942 0.000) 2.440 2.742 ( 1.478 1.942 0.000) 2.440 2.800 ( -1.522 1.013 0.000) 1.829 2.800 ( 1.522 1.013 -0.000) 1.829 3.081 ( -3.261 -4.436 0.000) 5.506 3.081 ( 3.261 -4.436 0.000) 5.506 3.314 ( -1.941 6.021 0.000) 6.326 3.314 ( 1.941 6.021 0.000) 6.326 3.637 ( -3.851 -0.902 0.000) 3.955 3.637 ( 3.851 -0.902 0.000) 3.955 3.680 ( -5.235 0.964 0.000) 5.323 3.680 ( 5.235 0.964 0.000) 5.323 3.885 ( -1.938 1.242 0.000) 2.302 3.885 ( 1.938 1.242 0.000) 2.302 4.055 ( -3.899 -2.455 0.000) 4.608 4.055 ( 3.899 -2.455 0.000) 4.608 4.146 ( -3.614 -1.226 0.000) 3.817 4.146 ( 3.614 -1.226 0.000) 3.817 4.177 ( -2.848 -1.215 0.000) 3.097 4.177 ( 2.848 -1.215 0.000) 3.097 4.444 ( -5.415 3.327 0.000) 6.356 4.444 ( 5.415 3.327 -0.000) 6.356 5.070 ( -2.609 -3.993 -0.000) 4.769 5.070 ( 2.609 -3.993 0.000) 4.769 5.465 ( -4.664 2.783 0.000) 5.431 5.465 ( 4.664 2.783 0.000) 5.431 5.664 ( -6.600 0.225 0.000) 6.604 5.664 ( 6.600 0.225 0.000) 6.604 5.981 ( -1.812 5.965 0.000) 6.234 5.981 ( 1.812 5.965 0.000) 6.234 6.511 ( -8.748 -6.070 0.000) 10.648 6.511 ( 8.748 -6.070 0.000) 10.648 7.243 ( -10.682 0.892 0.000) 10.719 7.243 ( 10.682 0.892 0.000) 10.719 7.658 ( -8.667 -2.852 0.000) 9.124 7.658 ( 8.667 -2.852 0.000) 9.124 9.189 ( -8.292 3.736 0.000) 9.095 9.189 ( 8.292 3.736 0.000) 9.095 9.480 ( -14.231 -2.366 0.000) 14.427 9.480 ( 14.231 -2.366 0.000) 14.427 9.711 ( -12.401 0.507 0.000) 12.412 9.711 ( 12.401 0.507 0.000) 12.412 9.797 ( -12.778 -0.785 0.000) 12.802 9.797 ( 12.778 -0.785 0.000) 12.802 12.161 ( -1.157 2.434 0.000) 2.695 12.161 ( 1.157 2.434 0.000) 2.695 12.202 ( -3.092 4.416 0.000) 5.391 12.202 ( 3.092 4.416 0.000) 5.391 12.534 ( -2.370 -1.273 0.000) 2.690 12.534 ( 2.370 -1.273 0.000) 2.690 12.950 ( -6.162 -10.755 0.000) 12.395 12.950 ( 6.162 -10.755 0.000) 12.395 13.575 ( -5.730 9.129 0.000) 10.778 13.575 ( 5.730 9.129 0.000) 10.778 14.181 ( -9.833 -3.133 0.000) 10.321 14.181 ( 9.833 -3.133 0.000) 10.321 20.738 ( -0.399 0.427 0.000) 0.585 20.738 ( 0.399 0.427 0.000) 0.585 20.916 ( -0.611 0.729 0.000) 0.951 20.916 ( 0.611 0.729 0.000) 0.951 21.703 ( -2.420 3.415 0.000) 4.186 21.703 ( 2.420 3.415 0.000) 4.186 22.286 ( -2.611 -7.773 0.000) 8.200 22.286 ( 2.611 -7.773 0.000) 8.200 22.482 ( -2.375 3.609 0.000) 4.320 22.482 ( 2.375 3.609 0.000) 4.320 22.861 ( -10.877 -4.393 0.000) 11.731 22.861 ( 10.877 -4.393 0.000) 11.731 22.885 ( -0.846 5.868 0.000) 5.929 22.885 ( 0.846 5.868 -0.000) 5.929 23.160 ( -0.508 -1.583 0.000) 1.663 23.160 ( 0.508 -1.583 0.000) 1.663 ======================= Grid point 168 (57/60) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.000 0.982 0.000) 0.982 0.995 ( 0.000 -1.429 0.000) 1.429 1.082 ( 0.000 1.187 0.000) 1.187 1.099 ( 0.000 -0.265 0.000) 0.265 1.147 ( 0.000 -0.403 0.000) 0.403 1.181 ( 0.000 -3.625 0.000) 3.625 1.236 ( 0.000 1.715 0.000) 1.715 1.248 ( 0.000 0.672 0.000) 0.672 1.331 ( 0.000 -1.119 0.000) 1.119 1.342 ( 0.000 -1.504 0.000) 1.504 1.611 ( 0.000 0.726 0.000) 0.726 1.638 ( 0.000 -1.905 0.000) 1.905 1.702 ( 0.000 1.617 0.000) 1.617 1.728 ( 0.000 -0.240 -0.000) 0.240 1.766 ( 0.000 7.698 0.000) 7.698 1.869 ( 0.000 -2.208 0.000) 2.208 2.153 ( 0.000 2.929 0.000) 2.929 2.230 ( 0.000 -4.661 -0.000) 4.661 2.282 ( 0.000 2.818 0.000) 2.818 2.338 ( 0.000 -0.909 0.000) 0.909 2.409 ( 0.000 4.856 0.000) 4.856 2.457 ( 0.000 3.638 0.000) 3.638 2.525 ( 0.000 -6.473 0.000) 6.473 2.540 ( 0.000 -3.909 0.000) 3.909 2.735 ( 0.000 2.552 -0.000) 2.552 2.737 ( 0.000 0.817 0.000) 0.817 2.741 ( 0.000 0.449 -0.000) 0.449 2.777 ( 0.000 -1.878 0.000) 1.878 3.041 ( 0.000 5.244 0.000) 5.244 3.134 ( 0.000 -3.559 0.000) 3.559 3.428 ( 0.000 6.512 0.000) 6.512 3.530 ( 0.000 1.631 0.000) 1.631 3.531 ( 0.000 3.079 -0.000) 3.079 3.572 ( 0.000 -5.881 -0.000) 5.881 3.616 ( 0.000 4.633 0.000) 4.633 3.690 ( 0.000 -2.421 0.000) 2.421 3.868 ( 0.000 -1.255 0.000) 1.255 3.879 ( 0.000 -2.268 0.000) 2.268 3.937 ( 0.000 -1.679 0.000) 1.679 3.990 ( 0.000 -5.365 -0.000) 5.365 4.147 ( 0.000 3.810 0.000) 3.810 4.180 ( 0.000 3.966 0.000) 3.966 4.213 ( 0.000 -1.844 0.000) 1.844 4.284 ( 0.000 -3.913 0.000) 3.913 4.537 ( 0.000 7.310 0.000) 7.310 4.726 ( 0.000 -9.699 0.000) 9.699 4.900 ( 0.000 4.387 -0.000) 4.387 4.989 ( 0.000 -4.318 0.000) 4.318 5.274 ( 0.000 -0.187 0.000) 0.187 5.276 ( 0.000 -0.261 0.000) 0.261 5.804 ( 0.000 4.739 0.000) 4.739 5.864 ( 0.000 -1.228 -0.000) 1.228 5.925 ( 0.000 7.343 0.000) 7.343 6.096 ( 0.000 -8.498 0.000) 8.498 6.320 ( 0.000 14.132 0.000) 14.132 6.594 ( 0.000 -11.536 0.000) 11.536 7.028 ( 0.000 6.604 0.000) 6.604 7.192 ( 0.000 -8.673 0.000) 8.673 8.025 ( 0.000 4.650 0.000) 4.650 8.129 ( 0.000 -5.208 0.000) 5.208 8.886 ( 0.000 0.159 0.000) 0.159 8.892 ( 0.000 -0.409 0.000) 0.409 9.016 ( 0.000 0.271 0.000) 0.271 9.023 ( 0.000 -0.336 0.000) 0.336 9.644 ( 0.000 7.927 0.000) 7.927 9.814 ( 0.000 -7.768 0.000) 7.768 10.130 ( 0.000 1.806 0.000) 1.806 10.168 ( 0.000 -1.763 0.000) 1.763 12.173 ( 0.000 2.781 0.000) 2.781 12.214 ( 0.000 -0.672 0.000) 0.672 12.242 ( 0.000 6.761 0.000) 6.761 12.382 ( 0.000 -6.453 0.000) 6.453 12.497 ( 0.000 2.851 0.000) 2.851 12.568 ( 0.000 -3.506 0.000) 3.506 12.628 ( 0.000 8.690 0.000) 8.690 12.851 ( 0.000 -12.113 0.000) 12.113 13.560 ( 0.000 7.572 0.000) 7.572 13.710 ( 0.000 -6.386 0.000) 6.386 14.203 ( 0.000 12.314 0.000) 12.314 14.445 ( 0.000 -10.408 0.000) 10.408 20.744 ( 0.000 0.627 0.000) 0.627 20.764 ( 0.000 -1.306 0.000) 1.306 20.870 ( 0.000 2.087 0.000) 2.087 20.895 ( 0.000 -0.221 0.000) 0.221 21.855 ( 0.000 6.451 0.000) 6.451 21.946 ( 0.000 10.890 0.000) 10.890 21.990 ( 0.000 -7.460 0.000) 7.460 22.194 ( 0.000 -11.077 0.000) 11.077 22.433 ( 0.000 2.397 0.000) 2.397 22.490 ( 0.000 -2.799 0.000) 2.799 22.813 ( 0.000 12.950 0.000) 12.950 22.962 ( 0.000 4.922 0.000) 4.922 23.025 ( 0.000 5.925 0.000) 5.925 23.060 ( 0.000 -4.416 0.000) 4.416 23.106 ( 0.000 -14.329 0.000) 14.329 23.131 ( 0.000 -3.917 0.000) 3.917 ======================= Grid point 170 (58/60) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -1.942 0.947 0.000) 2.161 0.972 ( -2.393 -0.853 0.000) 2.541 1.075 ( -0.400 0.893 0.000) 0.979 1.093 ( -0.270 -0.754 0.000) 0.800 1.166 ( 1.669 0.162 0.000) 1.677 1.203 ( 2.040 -2.487 0.000) 3.217 1.223 ( -0.399 2.329 0.000) 2.363 1.261 ( 0.492 -0.933 0.000) 1.055 1.296 ( -3.177 -0.838 0.000) 3.286 1.314 ( -2.423 -2.118 0.000) 3.218 1.632 ( 1.893 0.813 -0.000) 2.060 1.649 ( -3.953 5.979 -0.000) 7.168 1.658 ( 1.728 -1.585 0.000) 2.344 1.704 ( -2.392 0.736 -0.000) 2.503 1.795 ( 1.757 2.770 0.000) 3.280 1.874 ( 0.173 -4.007 0.000) 4.011 2.161 ( 0.807 2.711 0.000) 2.829 2.232 ( 0.112 -4.226 -0.000) 4.228 2.297 ( 1.580 2.806 0.000) 3.220 2.348 ( 1.207 -0.748 0.000) 1.420 2.425 ( 1.423 3.616 0.000) 3.886 2.444 ( -1.215 3.238 0.000) 3.458 2.518 ( -2.172 -3.367 0.000) 4.007 2.524 ( -0.514 -5.507 0.000) 5.531 2.736 ( 0.543 1.684 0.000) 1.770 2.746 ( 1.326 2.007 -0.000) 2.405 2.761 ( 1.267 -0.429 0.000) 1.337 2.780 ( 0.442 -0.924 0.000) 1.025 3.027 ( -1.390 4.068 0.000) 4.299 3.117 ( -1.930 -4.124 0.000) 4.553 3.451 ( 2.037 6.542 0.000) 6.852 3.469 ( -2.024 3.166 -0.000) 3.757 3.542 ( 0.565 2.060 0.000) 2.136 3.606 ( -0.697 4.071 0.000) 4.130 3.662 ( 5.014 -6.907 0.000) 8.535 3.683 ( -0.884 -3.032 0.000) 3.158 3.867 ( 0.569 0.422 0.000) 0.709 3.899 ( 1.282 -2.311 0.000) 2.643 3.911 ( -1.497 0.761 0.000) 1.680 3.991 ( -0.177 -6.712 -0.000) 6.715 4.144 ( -0.214 3.189 0.000) 3.197 4.174 ( -0.605 4.214 0.000) 4.257 4.206 ( -0.727 -2.176 0.000) 2.294 4.266 ( -1.927 -3.295 0.000) 3.817 4.509 ( -2.194 7.226 0.000) 7.552 4.672 ( -4.633 -6.666 0.000) 8.118 4.924 ( 1.920 2.309 -0.000) 3.003 5.002 ( 0.805 -4.507 0.000) 4.578 5.305 ( 3.821 1.104 0.000) 3.977 5.330 ( 4.826 -1.304 0.000) 5.000 5.779 ( -2.520 4.717 0.000) 5.348 5.841 ( -2.434 -1.391 -0.000) 2.803 5.966 ( 3.914 6.649 0.000) 7.715 6.122 ( 2.894 -7.791 0.000) 8.311 6.296 ( -2.437 13.455 0.000) 13.674 6.562 ( -3.267 -11.430 0.000) 11.888 7.056 ( 2.973 6.292 0.000) 6.959 7.213 ( 2.230 -8.397 0.000) 8.688 7.895 ( -11.462 4.778 0.000) 12.418 8.001 ( -11.374 -5.203 0.000) 12.507 8.946 ( 5.855 0.824 0.000) 5.913 8.964 ( 7.489 -0.840 0.000) 7.536 9.160 ( 13.406 0.928 0.000) 13.438 9.182 ( 13.999 -1.094 0.000) 14.042 9.601 ( -4.444 7.743 0.000) 8.928 9.764 ( -5.127 -7.392 0.000) 8.996 10.086 ( -4.612 1.719 0.000) 4.922 10.122 ( -4.757 -1.703 0.000) 5.053 12.180 ( 0.647 2.725 0.000) 2.800 12.216 ( 0.215 -0.342 0.000) 0.403 12.252 ( 1.005 6.748 0.000) 6.822 12.375 ( -0.797 -3.733 0.000) 3.817 12.494 ( -0.220 2.332 0.000) 2.342 12.558 ( -1.052 -3.276 0.000) 3.440 12.642 ( 1.469 5.242 0.000) 5.444 12.836 ( -1.508 -11.799 0.000) 11.895 13.584 ( 2.471 7.579 0.000) 7.972 13.728 ( 1.841 -5.754 0.000) 6.041 14.163 ( -3.959 11.373 0.000) 12.042 14.388 ( -5.667 -9.762 0.000) 11.288 20.743 ( -0.056 0.611 0.000) 0.613 20.759 ( -0.417 -0.871 0.000) 0.966 20.885 ( 1.396 1.664 0.000) 2.172 20.906 ( 1.000 -0.167 0.000) 1.014 21.836 ( -1.785 6.262 0.000) 6.511 21.886 ( -3.764 4.471 0.000) 5.844 22.042 ( 3.029 -2.470 0.000) 3.909 22.183 ( -1.079 -10.194 0.000) 10.250 22.452 ( 1.938 2.769 0.000) 3.380 22.516 ( 2.719 -3.096 0.000) 4.120 22.780 ( -3.268 11.799 0.000) 12.243 22.971 ( 0.896 5.013 -0.000) 5.093 23.022 ( -0.262 5.459 0.000) 5.465 23.047 ( -5.853 -13.037 0.000) 14.291 23.071 ( 0.998 -3.798 0.000) 3.927 23.129 ( -0.280 -3.780 0.000) 3.790 ======================= Grid point 172 (59/60) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -2.291 0.616 0.000) 2.372 0.919 ( -2.677 -0.479 0.000) 2.719 1.076 ( 0.391 0.612 0.000) 0.726 1.091 ( -0.169 -0.568 0.000) 0.593 1.184 ( -0.422 2.758 0.000) 2.790 1.217 ( -2.347 2.665 0.000) 3.551 1.230 ( 0.983 1.088 -0.000) 1.466 1.262 ( 1.471 -2.794 -0.000) 3.157 1.263 ( -0.276 -1.641 0.000) 1.664 1.288 ( 0.485 -4.541 0.000) 4.567 1.583 ( -2.384 6.538 0.000) 6.959 1.643 ( -3.760 1.671 0.000) 4.115 1.670 ( 1.798 0.649 0.000) 1.911 1.688 ( 1.062 -0.918 0.000) 1.404 1.823 ( 1.271 -0.808 0.000) 1.506 1.867 ( -0.824 -4.736 0.000) 4.807 2.183 ( 1.433 1.876 0.000) 2.361 2.230 ( -0.467 -2.565 -0.000) 2.607 2.341 ( 2.927 2.516 0.000) 3.860 2.384 ( 2.153 -1.030 0.000) 2.387 2.423 ( -0.648 1.713 -0.000) 1.831 2.449 ( 0.772 1.294 0.000) 1.506 2.469 ( -2.617 -2.276 0.000) 3.468 2.494 ( -2.488 -2.233 0.000) 3.343 2.755 ( 1.268 1.839 0.000) 2.234 2.779 ( 0.497 -0.210 -0.000) 0.539 2.786 ( 2.400 0.714 0.000) 2.504 2.798 ( 1.393 -0.136 0.000) 1.399 2.998 ( -1.291 1.304 0.000) 1.835 3.061 ( -3.602 -4.166 0.000) 5.507 3.457 ( 0.433 5.724 -0.000) 5.741 3.483 ( 0.530 8.921 0.000) 8.936 3.571 ( 2.842 -1.644 0.000) 3.283 3.601 ( 0.370 2.260 0.000) 2.291 3.656 ( -1.846 -2.680 0.000) 3.254 3.700 ( -1.425 -7.845 0.000) 7.973 3.887 ( 1.254 1.484 0.000) 1.943 3.915 ( 0.223 -1.011 -0.000) 1.035 3.927 ( 3.392 0.884 0.000) 3.506 3.992 ( 0.466 -5.191 0.000) 5.212 4.142 ( 0.148 1.510 0.000) 1.517 4.155 ( -1.274 3.111 0.000) 3.361 4.184 ( -1.571 -2.199 -0.000) 2.702 4.210 ( -3.692 -1.711 0.000) 4.069 4.485 ( 0.136 5.990 0.000) 5.991 4.583 ( -4.298 -2.112 -0.000) 4.789 4.958 ( 1.602 -0.518 -0.000) 1.684 5.005 ( -0.544 -4.210 0.000) 4.245 5.408 ( 6.520 2.074 0.000) 6.842 5.445 ( 6.612 -1.452 0.000) 6.770 5.711 ( -4.347 4.142 0.000) 6.005 5.768 ( -5.151 -1.449 -0.000) 5.351 6.053 ( 4.754 6.808 0.000) 8.304 6.207 ( 4.624 -6.180 0.000) 7.719 6.235 ( -2.522 10.179 0.000) 10.487 6.474 ( -5.864 -10.783 0.000) 12.274 7.143 ( 6.095 5.116 0.000) 7.958 7.271 ( 3.159 -6.788 0.000) 7.487 7.670 ( -10.267 4.216 0.000) 11.099 7.768 ( -11.783 -4.998 0.000) 12.799 9.096 ( 9.495 2.997 0.000) 9.956 9.155 ( 11.869 -2.510 0.000) 12.131 9.451 ( 15.847 1.194 0.000) 15.891 9.479 ( -8.030 6.961 -0.000) 10.627 9.480 ( 16.009 -1.430 0.000) 16.072 9.622 ( -9.677 -6.252 0.000) 11.520 9.954 ( -9.197 1.531 0.000) 9.324 9.987 ( -9.368 -1.580 0.000) 9.500 12.196 ( 0.949 2.462 0.000) 2.638 12.219 ( -0.045 0.609 0.000) 0.610 12.278 ( 1.666 6.346 0.000) 6.561 12.350 ( -1.734 1.380 0.000) 2.216 12.493 ( 0.211 0.845 0.000) 0.871 12.532 ( -1.524 -2.505 0.000) 2.932 12.684 ( 2.824 -1.729 0.000) 3.311 12.796 ( -2.551 -10.469 0.000) 10.776 13.652 ( 4.551 7.527 0.000) 8.796 13.768 ( 1.475 -2.270 0.000) 2.707 14.083 ( -3.037 6.722 0.000) 7.377 14.248 ( -8.371 -7.812 0.000) 11.450 20.743 ( 0.080 0.488 0.000) 0.494 20.751 ( -0.360 -0.245 0.000) 0.436 20.914 ( 1.377 1.051 0.000) 1.732 20.926 ( 0.826 0.056 0.000) 0.827 21.801 ( -1.446 5.369 0.000) 5.560 21.824 ( -2.596 3.326 0.000) 4.219 22.090 ( 2.080 -3.810 0.000) 4.340 22.157 ( -1.591 -8.202 0.000) 8.355 22.505 ( 3.603 3.963 0.000) 5.356 22.589 ( 4.482 -3.216 0.000) 5.516 22.703 ( -3.889 8.026 0.000) 8.918 22.903 ( -8.587 -9.928 0.000) 13.126 22.991 ( 1.059 5.160 0.000) 5.268 23.017 ( -0.325 5.323 0.000) 5.333 23.092 ( 1.037 -3.410 0.000) 3.565 23.121 ( -0.519 -3.490 0.000) 3.529 ======================= Grid point 174 (60/60) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -0.441 -0.063 0.000) 0.445 0.886 ( 0.441 -0.063 0.000) 0.445 1.085 ( -0.438 0.186 0.000) 0.476 1.085 ( 0.438 0.186 0.000) 0.476 1.179 ( -0.818 3.104 0.000) 3.210 1.179 ( 0.818 3.104 0.000) 3.210 1.251 ( -0.971 -0.730 0.000) 1.215 1.251 ( 0.971 -0.730 0.000) 1.215 1.293 ( -0.879 -2.869 0.000) 3.001 1.293 ( 0.879 -2.869 0.000) 3.001 1.580 ( -2.139 3.686 0.000) 4.261 1.580 ( 2.139 3.686 0.000) 4.261 1.693 ( -0.513 -0.053 0.000) 0.515 1.693 ( 0.513 -0.053 0.000) 0.515 1.847 ( -1.227 -3.310 0.000) 3.530 1.847 ( 1.227 -3.310 0.000) 3.530 2.211 ( -1.406 0.048 0.000) 1.406 2.211 ( 1.406 0.048 0.000) 1.406 2.396 ( -1.944 0.823 0.000) 2.111 2.396 ( 1.944 0.823 0.000) 2.111 2.429 ( -1.363 -0.639 0.000) 1.505 2.429 ( 1.363 -0.639 0.000) 1.505 2.455 ( -0.787 -0.467 0.000) 0.915 2.455 ( 0.787 -0.467 0.000) 0.915 2.777 ( -0.756 0.991 0.000) 1.247 2.777 ( 0.756 0.991 0.000) 1.247 2.815 ( -0.347 0.297 -0.000) 0.457 2.815 ( 0.347 0.297 0.000) 0.457 3.001 ( -2.039 -2.307 0.000) 3.079 3.001 ( 2.039 -2.307 0.000) 3.079 3.474 ( -1.052 8.396 0.000) 8.462 3.474 ( 1.052 8.396 0.000) 8.462 3.621 ( -1.597 -0.479 0.000) 1.668 3.621 ( 1.597 -0.479 0.000) 1.668 3.640 ( -3.935 -5.213 0.000) 6.531 3.640 ( 3.935 -5.213 0.000) 6.531 3.908 ( -0.854 0.715 0.000) 1.114 3.908 ( 0.854 0.715 0.000) 1.114 3.990 ( -1.757 -2.140 0.000) 2.769 3.990 ( 1.757 -2.140 0.000) 2.769 4.150 ( -1.653 0.656 0.000) 1.778 4.150 ( 1.653 0.656 0.000) 1.778 4.155 ( -1.219 -0.650 -0.000) 1.381 4.155 ( 1.219 -0.650 0.000) 1.381 4.515 ( -2.747 2.505 0.000) 3.718 4.515 ( 2.747 2.505 0.000) 3.718 4.986 ( -1.320 -2.931 -0.000) 3.214 4.986 ( 1.320 -2.931 0.000) 3.214 5.515 ( -2.356 1.412 0.000) 2.747 5.515 ( 2.356 1.412 0.000) 2.747 5.671 ( -2.966 0.308 0.000) 2.982 5.671 ( 2.966 0.308 0.000) 2.982 6.143 ( -4.718 8.900 0.000) 10.074 6.143 ( 4.718 8.900 0.000) 10.074 6.346 ( -7.239 -9.050 0.000) 11.589 6.346 ( 7.239 -9.050 0.000) 11.589 7.265 ( -5.078 0.875 0.000) 5.153 7.265 ( 5.078 0.875 0.000) 5.153 7.598 ( -4.272 -2.097 0.000) 4.759 7.598 ( 4.272 -2.097 0.000) 4.759 9.282 ( -8.331 4.373 0.000) 9.409 9.282 ( 8.331 4.373 0.000) 9.409 9.413 ( -10.608 -3.556 0.000) 11.188 9.413 ( 10.608 -3.556 0.000) 11.188 9.725 ( -7.797 0.639 0.000) 7.823 9.725 ( 7.797 0.639 0.000) 7.823 9.778 ( -7.901 -0.800 0.000) 7.942 9.778 ( 7.901 -0.800 0.000) 7.942 12.212 ( -0.665 1.751 0.000) 1.873 12.212 ( 0.665 1.751 0.000) 1.873 12.314 ( -1.964 4.822 0.000) 5.206 12.314 ( 1.964 4.822 0.000) 5.206 12.506 ( -1.106 -1.052 0.000) 1.526 12.506 ( 1.106 -1.052 0.000) 1.526 12.742 ( -3.090 -7.310 0.000) 7.936 12.742 ( 3.090 -7.310 0.000) 7.936 13.742 ( -4.080 5.471 0.000) 6.824 13.742 ( 4.080 5.471 0.000) 6.824 14.104 ( -5.482 -3.194 0.000) 6.345 14.104 ( 5.482 -3.194 0.000) 6.345 20.746 ( -0.223 0.206 0.000) 0.304 20.746 ( 0.223 0.206 0.000) 0.304 20.931 ( -0.321 0.501 0.000) 0.595 20.931 ( 0.321 0.501 0.000) 0.595 21.792 ( -0.630 3.977 0.000) 4.027 21.792 ( 0.630 3.977 0.000) 4.027 22.125 ( -1.696 -5.965 0.000) 6.201 22.125 ( 1.696 -5.965 0.000) 6.201 22.583 ( -4.266 5.526 0.000) 6.981 22.583 ( 4.266 5.526 0.000) 6.981 22.744 ( -7.413 -6.007 0.000) 9.541 22.744 ( 7.413 -6.007 0.000) 9.541 23.008 ( -0.661 5.262 0.000) 5.304 23.008 ( 0.661 5.262 0.000) 5.304 23.109 ( -0.761 -3.315 0.000) 3.401 23.109 ( 0.761 -3.315 0.000) 3.401 =================== 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 3/23040 10.0 59.944 48.993 53.099 0.000 0.000 0.000 3/23040 20.0 12.007 10.743 15.207 0.000 0.000 0.000 3/23040 30.0 5.363 4.814 7.872 0.000 0.000 0.000 3/23040 40.0 3.297 2.966 5.229 0.000 0.000 0.000 3/23040 50.0 2.376 2.137 3.923 0.000 0.000 0.000 3/23040 60.0 1.881 1.680 3.153 0.000 0.000 0.000 3/23040 70.0 1.582 1.393 2.645 0.000 0.000 0.000 3/23040 80.0 1.387 1.197 2.285 0.000 0.000 0.000 3/23040 90.0 1.251 1.054 2.015 0.000 0.000 0.000 3/23040 100.0 1.149 0.945 1.805 0.000 0.000 0.000 3/23040 110.0 1.068 0.858 1.636 0.000 0.000 0.000 3/23040 120.0 1.002 0.787 1.497 0.000 0.000 0.000 3/23040 130.0 0.946 0.729 1.381 0.000 0.000 0.000 3/23040 140.0 0.896 0.679 1.282 0.000 0.000 0.000 3/23040 150.0 0.852 0.636 1.198 0.000 0.000 0.000 3/23040 160.0 0.813 0.599 1.124 0.000 0.000 0.000 3/23040 170.0 0.777 0.566 1.059 0.000 0.000 0.000 3/23040 180.0 0.744 0.537 1.001 0.000 0.000 0.000 3/23040 190.0 0.713 0.511 0.949 0.000 0.000 0.000 3/23040 200.0 0.685 0.488 0.903 0.000 0.000 0.000 3/23040 210.0 0.659 0.467 0.861 0.000 0.000 0.000 3/23040 220.0 0.635 0.448 0.824 0.000 0.000 0.000 3/23040 230.0 0.612 0.431 0.789 0.000 0.000 0.000 3/23040 240.0 0.591 0.415 0.757 0.000 0.000 0.000 3/23040 250.0 0.571 0.400 0.728 0.000 0.000 0.000 3/23040 260.0 0.553 0.386 0.701 0.000 0.000 0.000 3/23040 270.0 0.535 0.374 0.676 0.000 0.000 0.000 3/23040 280.0 0.519 0.362 0.653 0.000 0.000 0.000 3/23040 290.0 0.504 0.351 0.631 0.000 0.000 0.000 3/23040 300.0 0.489 0.340 0.611 0.000 0.000 0.000 3/23040 310.0 0.475 0.331 0.592 0.000 0.000 0.000 3/23040 320.0 0.462 0.322 0.574 0.000 0.000 0.000 3/23040 330.0 0.450 0.313 0.557 0.000 0.000 0.000 3/23040 340.0 0.438 0.305 0.542 0.000 0.000 0.000 3/23040 350.0 0.427 0.297 0.527 0.000 0.000 0.000 3/23040 360.0 0.416 0.290 0.513 0.000 0.000 0.000 3/23040 370.0 0.406 0.283 0.499 0.000 0.000 0.000 3/23040 380.0 0.396 0.276 0.487 0.000 0.000 0.000 3/23040 390.0 0.387 0.270 0.475 0.000 0.000 0.000 3/23040 400.0 0.378 0.264 0.463 0.000 0.000 0.000 3/23040 410.0 0.370 0.258 0.452 0.000 0.000 0.000 3/23040 420.0 0.362 0.252 0.442 0.000 0.000 0.000 3/23040 430.0 0.354 0.247 0.432 0.000 0.000 0.000 3/23040 440.0 0.347 0.242 0.422 0.000 0.000 0.000 3/23040 450.0 0.339 0.237 0.413 0.000 0.000 0.000 3/23040 460.0 0.333 0.232 0.405 0.000 0.000 0.000 3/23040 470.0 0.326 0.228 0.396 0.000 0.000 0.000 3/23040 480.0 0.320 0.223 0.388 0.000 0.000 0.000 3/23040 490.0 0.314 0.219 0.381 0.000 0.000 0.000 3/23040 500.0 0.308 0.215 0.373 0.000 0.000 0.000 3/23040 510.0 0.302 0.211 0.366 0.000 0.000 0.000 3/23040 520.0 0.297 0.208 0.359 0.000 0.000 0.000 3/23040 530.0 0.291 0.204 0.353 0.000 0.000 0.000 3/23040 540.0 0.286 0.200 0.346 0.000 0.000 0.000 3/23040 550.0 0.281 0.197 0.340 0.000 0.000 0.000 3/23040 560.0 0.277 0.194 0.334 0.000 0.000 0.000 3/23040 570.0 0.272 0.191 0.328 0.000 0.000 0.000 3/23040 580.0 0.267 0.188 0.323 0.000 0.000 0.000 3/23040 590.0 0.263 0.185 0.318 0.000 0.000 0.000 3/23040 600.0 0.259 0.182 0.312 0.000 0.000 0.000 3/23040 610.0 0.255 0.179 0.307 0.000 0.000 0.000 3/23040 620.0 0.251 0.176 0.303 0.000 0.000 0.000 3/23040 630.0 0.247 0.174 0.298 0.000 0.000 0.000 3/23040 640.0 0.243 0.171 0.293 0.000 0.000 0.000 3/23040 650.0 0.240 0.169 0.289 0.000 0.000 0.000 3/23040 660.0 0.236 0.166 0.285 0.000 0.000 0.000 3/23040 670.0 0.233 0.164 0.280 0.000 0.000 0.000 3/23040 680.0 0.230 0.162 0.276 0.000 0.000 0.000 3/23040 690.0 0.227 0.159 0.272 0.000 0.000 0.000 3/23040 700.0 0.223 0.157 0.269 0.000 0.000 0.000 3/23040 710.0 0.220 0.155 0.265 0.000 0.000 0.000 3/23040 720.0 0.217 0.153 0.261 0.000 0.000 0.000 3/23040 730.0 0.215 0.151 0.258 0.000 0.000 0.000 3/23040 740.0 0.212 0.149 0.254 0.000 0.000 0.000 3/23040 750.0 0.209 0.147 0.251 0.000 0.000 0.000 3/23040 760.0 0.206 0.145 0.248 0.000 0.000 0.000 3/23040 770.0 0.204 0.144 0.245 0.000 0.000 0.000 3/23040 780.0 0.201 0.142 0.242 0.000 0.000 0.000 3/23040 790.0 0.199 0.140 0.239 0.000 0.000 0.000 3/23040 800.0 0.196 0.138 0.236 0.000 0.000 0.000 3/23040 810.0 0.194 0.137 0.233 0.000 0.000 0.000 3/23040 820.0 0.192 0.135 0.230 0.000 0.000 0.000 3/23040 830.0 0.189 0.134 0.227 0.000 0.000 0.000 3/23040 840.0 0.187 0.132 0.225 0.000 0.000 0.000 3/23040 850.0 0.185 0.131 0.222 0.000 0.000 0.000 3/23040 860.0 0.183 0.129 0.219 0.000 0.000 0.000 3/23040 870.0 0.181 0.128 0.217 0.000 0.000 0.000 3/23040 880.0 0.179 0.126 0.214 0.000 0.000 0.000 3/23040 890.0 0.177 0.125 0.212 0.000 0.000 0.000 3/23040 900.0 0.175 0.124 0.210 0.000 0.000 0.000 3/23040 910.0 0.173 0.122 0.207 0.000 0.000 0.000 3/23040 920.0 0.171 0.121 0.205 0.000 0.000 0.000 3/23040 930.0 0.170 0.120 0.203 0.000 0.000 0.000 3/23040 940.0 0.168 0.118 0.201 0.000 0.000 0.000 3/23040 950.0 0.166 0.117 0.199 0.000 0.000 0.000 3/23040 960.0 0.164 0.116 0.197 0.000 0.000 0.000 3/23040 970.0 0.163 0.115 0.195 0.000 0.000 0.000 3/23040 980.0 0.161 0.114 0.193 0.000 0.000 0.000 3/23040 990.0 0.159 0.113 0.191 0.000 0.000 0.000 3/23040 1000.0 0.158 0.112 0.189 0.000 0.000 0.000 3/23040 Thermal conductivity related properties were written into "kappa-m658.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:07:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|