----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:05:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.572452890000000 -3.852639565000000 0.000000000000000 b 5.572452890000000 3.852639565000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.222482239999998 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *3 B 0.61385225577483 0.61385225577483 0.00000000000000 10.811 4 B 0.38614774422518 0.38614774422518 0.00000000000000 10.811 5 B 0.88614774422517 0.88614774422517 0.50000000000000 10.811 6 B 0.11385225577482 0.11385225577482 0.50000000000000 10.811 *7 Se 0.52576471580349 0.89395377081528 0.09607781321478 78.960 *8 Se 0.60274547113249 0.39725452886751 0.14058051866908 78.960 9 Se 0.89395377081528 0.52576471580349 0.90392218678522 78.960 10 Se 0.60604622918472 0.97423528419651 0.40392218678522 78.960 11 Se 0.39395377081528 0.02576471580349 0.59607781321478 78.960 12 Se 0.10604622918472 0.47423528419651 0.09607781321478 78.960 13 Se 0.97423528419651 0.60604622918472 0.59607781321478 78.960 14 Se 0.47423528419651 0.10604622918472 0.90392218678522 78.960 15 Se 0.89725452886751 0.10274547113249 0.64058051866908 78.960 16 Se 0.39725452886751 0.60274547113249 0.85941948133092 78.960 17 Se 0.10274547113249 0.89725452886751 0.35941948133092 78.960 18 Se 0.02576471580349 0.39395377081528 0.40392218678522 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.144905780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.705279129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.222482239999998 Atomic positions (fractional): *1 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 3 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 *5 B 0.61385225577483 0.00000000000000 0.00000000000000 10.811 > 3 6 B 0.38614774422518 0.00000000000000 0.00000000000000 10.811 > 4 7 B 0.88614774422517 0.00000000000000 0.50000000000000 10.811 > 5 8 B 0.11385225577482 0.00000000000000 0.50000000000000 10.811 > 6 9 B 0.11385225577482 0.50000000000000 0.00000000000000 10.811 > 3 10 B 0.88614774422517 0.50000000000000 0.00000000000000 10.811 > 4 11 B 0.38614774422518 0.50000000000000 0.50000000000000 10.811 > 5 12 B 0.61385225577483 0.50000000000000 0.50000000000000 10.811 > 6 *13 Se 0.70985924330939 0.18409452750589 0.09607781321478 78.960 > 7 *14 Se 0.50000000000000 0.89725452886751 0.14058051866908 78.960 > 8 15 Se 0.70985924330939 0.81590547249411 0.90392218678522 78.960 > 9 16 Se 0.79014075669061 0.18409452750589 0.40392218678522 78.960 > 10 17 Se 0.20985924330939 0.81590547249411 0.59607781321478 78.960 > 11 18 Se 0.29014075669061 0.18409452750589 0.09607781321478 78.960 > 12 19 Se 0.79014075669061 0.81590547249411 0.59607781321478 78.960 > 13 20 Se 0.29014075669061 0.81590547249411 0.90392218678522 78.960 > 14 21 Se 0.50000000000000 0.60274547113249 0.64058051866908 78.960 > 15 22 Se 0.50000000000000 0.10274547113249 0.85941948133092 78.960 > 16 23 Se 0.50000000000000 0.39725452886751 0.35941948133092 78.960 > 17 24 Se 0.20985924330939 0.18409452750589 0.40392218678522 78.960 > 18 25 Se 0.20985924330939 0.68409452750589 0.09607781321478 78.960 > 7 26 Se 0.00000000000000 0.39725452886751 0.14058051866908 78.960 > 8 27 Se 0.20985924330939 0.31590547249410 0.90392218678522 78.960 > 9 28 Se 0.29014075669061 0.68409452750589 0.40392218678522 78.960 > 10 29 Se 0.70985924330939 0.31590547249410 0.59607781321478 78.960 > 11 30 Se 0.79014075669061 0.68409452750589 0.09607781321478 78.960 > 12 31 Se 0.29014075669061 0.31590547249410 0.59607781321478 78.960 > 13 32 Se 0.79014075669061 0.31590547249410 0.90392218678522 78.960 > 14 33 Se 0.00000000000000 0.10274547113249 0.64058051866908 78.960 > 15 34 Se 0.00000000000000 0.60274547113249 0.85941948133092 78.960 > 16 35 Se 0.00000000000000 0.89725452886751 0.35941948133092 78.960 > 17 36 Se 0.70985924330939 0.68409452750589 0.40392218678522 78.960 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.144905780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.410558259999998 0.000000000000000 c 0.000000000000000 0.000000000000000 20.444964479999996 Atomic positions (fractional): *1 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 3 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 6 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 7 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 8 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 9 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 1 10 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 11 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 1 12 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 1 13 Ba 0.50000000000000 0.25000000000000 0.00000000000000 137.327 > 2 14 Ba 0.50000000000000 0.75000000000000 0.00000000000000 137.327 > 2 15 Ba 0.50000000000000 0.25000000000000 0.50000000000000 137.327 > 2 16 Ba 0.50000000000000 0.75000000000000 0.50000000000000 137.327 > 2 *17 B 0.61385225577483 0.00000000000000 0.00000000000000 10.811 > 3 18 B 0.61385225577483 0.50000000000000 0.00000000000000 10.811 > 3 19 B 0.61385225577483 0.00000000000000 0.50000000000000 10.811 > 3 20 B 0.61385225577483 0.50000000000000 0.50000000000000 10.811 > 3 21 B 0.38614774422518 0.00000000000000 0.00000000000000 10.811 > 4 22 B 0.38614774422518 0.50000000000000 0.00000000000000 10.811 > 4 23 B 0.38614774422518 0.00000000000000 0.50000000000000 10.811 > 4 24 B 0.38614774422518 0.50000000000000 0.50000000000000 10.811 > 4 25 B 0.88614774422517 0.00000000000000 0.25000000000000 10.811 > 5 26 B 0.88614774422517 0.50000000000000 0.25000000000000 10.811 > 5 27 B 0.88614774422517 0.00000000000000 0.75000000000000 10.811 > 5 28 B 0.88614774422517 0.50000000000000 0.75000000000000 10.811 > 5 29 B 0.11385225577482 0.00000000000000 0.25000000000000 10.811 > 6 30 B 0.11385225577482 0.50000000000000 0.25000000000000 10.811 > 6 31 B 0.11385225577482 0.00000000000000 0.75000000000000 10.811 > 6 32 B 0.11385225577482 0.50000000000000 0.75000000000000 10.811 > 6 33 B 0.11385225577482 0.25000000000000 0.00000000000000 10.811 > 3 34 B 0.11385225577482 0.75000000000000 0.00000000000000 10.811 > 3 35 B 0.11385225577482 0.25000000000000 0.50000000000000 10.811 > 3 36 B 0.11385225577482 0.75000000000000 0.50000000000000 10.811 > 3 37 B 0.88614774422517 0.25000000000000 0.00000000000000 10.811 > 4 38 B 0.88614774422517 0.75000000000000 0.00000000000000 10.811 > 4 39 B 0.88614774422517 0.25000000000000 0.50000000000000 10.811 > 4 40 B 0.88614774422517 0.75000000000000 0.50000000000000 10.811 > 4 41 B 0.38614774422518 0.25000000000000 0.25000000000000 10.811 > 5 42 B 0.38614774422518 0.75000000000000 0.25000000000000 10.811 > 5 43 B 0.38614774422518 0.25000000000000 0.75000000000000 10.811 > 5 44 B 0.38614774422518 0.75000000000000 0.75000000000000 10.811 > 5 45 B 0.61385225577483 0.25000000000000 0.25000000000000 10.811 > 6 46 B 0.61385225577483 0.75000000000000 0.25000000000000 10.811 > 6 47 B 0.61385225577483 0.25000000000000 0.75000000000000 10.811 > 6 48 B 0.61385225577483 0.75000000000000 0.75000000000000 10.811 > 6 *49 Se 0.70985924330939 0.09204726375295 0.04803890660739 78.960 > 7 50 Se 0.70985924330939 0.59204726375295 0.04803890660739 78.960 > 7 51 Se 0.70985924330939 0.09204726375295 0.54803890660739 78.960 > 7 52 Se 0.70985924330939 0.59204726375295 0.54803890660739 78.960 > 7 *53 Se 0.50000000000000 0.44862726443376 0.07029025933454 78.960 > 8 54 Se 0.50000000000000 0.94862726443376 0.07029025933454 78.960 > 8 55 Se 0.50000000000000 0.44862726443376 0.57029025933454 78.960 > 8 56 Se 0.50000000000000 0.94862726443376 0.57029025933454 78.960 > 8 57 Se 0.70985924330939 0.40795273624705 0.45196109339261 78.960 > 9 58 Se 0.70985924330939 0.90795273624705 0.45196109339261 78.960 > 9 59 Se 0.70985924330939 0.40795273624705 0.95196109339261 78.960 > 9 60 Se 0.70985924330939 0.90795273624705 0.95196109339261 78.960 > 9 61 Se 0.79014075669061 0.09204726375295 0.20196109339261 78.960 > 10 62 Se 0.79014075669061 0.59204726375295 0.20196109339261 78.960 > 10 63 Se 0.79014075669061 0.09204726375295 0.70196109339261 78.960 > 10 64 Se 0.79014075669061 0.59204726375295 0.70196109339261 78.960 > 10 65 Se 0.20985924330939 0.40795273624705 0.29803890660739 78.960 > 11 66 Se 0.20985924330939 0.90795273624705 0.29803890660739 78.960 > 11 67 Se 0.20985924330939 0.40795273624705 0.79803890660739 78.960 > 11 68 Se 0.20985924330939 0.90795273624705 0.79803890660739 78.960 > 11 69 Se 0.29014075669061 0.09204726375295 0.04803890660739 78.960 > 12 70 Se 0.29014075669061 0.59204726375295 0.04803890660739 78.960 > 12 71 Se 0.29014075669061 0.09204726375295 0.54803890660739 78.960 > 12 72 Se 0.29014075669061 0.59204726375295 0.54803890660739 78.960 > 12 73 Se 0.79014075669061 0.40795273624705 0.29803890660739 78.960 > 13 74 Se 0.79014075669061 0.90795273624705 0.29803890660739 78.960 > 13 75 Se 0.79014075669061 0.40795273624705 0.79803890660739 78.960 > 13 76 Se 0.79014075669061 0.90795273624705 0.79803890660739 78.960 > 13 77 Se 0.29014075669061 0.40795273624705 0.45196109339261 78.960 > 14 78 Se 0.29014075669061 0.90795273624705 0.45196109339261 78.960 > 14 79 Se 0.29014075669061 0.40795273624705 0.95196109339261 78.960 > 14 80 Se 0.29014075669061 0.90795273624705 0.95196109339261 78.960 > 14 81 Se 0.50000000000000 0.30137273556624 0.32029025933454 78.960 > 15 82 Se 0.50000000000000 0.80137273556624 0.32029025933454 78.960 > 15 83 Se 0.50000000000000 0.30137273556624 0.82029025933454 78.960 > 15 84 Se 0.50000000000000 0.80137273556624 0.82029025933454 78.960 > 15 85 Se 0.50000000000000 0.05137273556624 0.42970974066546 78.960 > 16 86 Se 0.50000000000000 0.55137273556624 0.42970974066546 78.960 > 16 87 Se 0.50000000000000 0.05137273556624 0.92970974066546 78.960 > 16 88 Se 0.50000000000000 0.55137273556624 0.92970974066546 78.960 > 16 89 Se 0.50000000000000 0.19862726443376 0.17970974066546 78.960 > 17 90 Se 0.50000000000000 0.69862726443376 0.17970974066546 78.960 > 17 91 Se 0.50000000000000 0.19862726443376 0.67970974066546 78.960 > 17 92 Se 0.50000000000000 0.69862726443376 0.67970974066546 78.960 > 17 93 Se 0.20985924330939 0.09204726375295 0.20196109339261 78.960 > 18 94 Se 0.20985924330939 0.59204726375295 0.20196109339261 78.960 > 18 95 Se 0.20985924330939 0.09204726375295 0.70196109339261 78.960 > 18 96 Se 0.20985924330939 0.59204726375295 0.70196109339261 78.960 > 18 97 Se 0.20985924330939 0.34204726375295 0.04803890660739 78.960 > 7 98 Se 0.20985924330939 0.84204726375295 0.04803890660739 78.960 > 7 99 Se 0.20985924330939 0.34204726375295 0.54803890660739 78.960 > 7 100 Se 0.20985924330939 0.84204726375295 0.54803890660739 78.960 > 7 101 Se 0.00000000000000 0.19862726443376 0.07029025933454 78.960 > 8 102 Se 0.00000000000000 0.69862726443376 0.07029025933454 78.960 > 8 103 Se 0.00000000000000 0.19862726443376 0.57029025933454 78.960 > 8 104 Se 0.00000000000000 0.69862726443376 0.57029025933454 78.960 > 8 105 Se 0.20985924330939 0.15795273624705 0.45196109339261 78.960 > 9 106 Se 0.20985924330939 0.65795273624705 0.45196109339261 78.960 > 9 107 Se 0.20985924330939 0.15795273624705 0.95196109339261 78.960 > 9 108 Se 0.20985924330939 0.65795273624705 0.95196109339261 78.960 > 9 109 Se 0.29014075669061 0.34204726375295 0.20196109339261 78.960 > 10 110 Se 0.29014075669061 0.84204726375295 0.20196109339261 78.960 > 10 111 Se 0.29014075669061 0.34204726375295 0.70196109339261 78.960 > 10 112 Se 0.29014075669061 0.84204726375295 0.70196109339261 78.960 > 10 113 Se 0.70985924330939 0.15795273624705 0.29803890660739 78.960 > 11 114 Se 0.70985924330939 0.65795273624705 0.29803890660739 78.960 > 11 115 Se 0.70985924330939 0.15795273624705 0.79803890660739 78.960 > 11 116 Se 0.70985924330939 0.65795273624705 0.79803890660739 78.960 > 11 117 Se 0.79014075669061 0.34204726375295 0.04803890660739 78.960 > 12 118 Se 0.79014075669061 0.84204726375295 0.04803890660739 78.960 > 12 119 Se 0.79014075669061 0.34204726375295 0.54803890660739 78.960 > 12 120 Se 0.79014075669061 0.84204726375295 0.54803890660739 78.960 > 12 121 Se 0.29014075669061 0.15795273624705 0.29803890660739 78.960 > 13 122 Se 0.29014075669061 0.65795273624705 0.29803890660739 78.960 > 13 123 Se 0.29014075669061 0.15795273624705 0.79803890660739 78.960 > 13 124 Se 0.29014075669061 0.65795273624705 0.79803890660739 78.960 > 13 125 Se 0.79014075669061 0.15795273624705 0.45196109339261 78.960 > 14 126 Se 0.79014075669061 0.65795273624705 0.45196109339261 78.960 > 14 127 Se 0.79014075669061 0.15795273624705 0.95196109339261 78.960 > 14 128 Se 0.79014075669061 0.65795273624705 0.95196109339261 78.960 > 14 129 Se 0.00000000000000 0.05137273556624 0.32029025933454 78.960 > 15 130 Se 0.00000000000000 0.55137273556624 0.32029025933454 78.960 > 15 131 Se 0.00000000000000 0.05137273556624 0.82029025933454 78.960 > 15 132 Se 0.00000000000000 0.55137273556624 0.82029025933454 78.960 > 15 133 Se 0.00000000000000 0.30137273556624 0.42970974066546 78.960 > 16 134 Se 0.00000000000000 0.80137273556624 0.42970974066546 78.960 > 16 135 Se 0.00000000000000 0.30137273556624 0.92970974066546 78.960 > 16 136 Se 0.00000000000000 0.80137273556624 0.92970974066546 78.960 > 16 137 Se 0.00000000000000 0.44862726443376 0.17970974066546 78.960 > 17 138 Se 0.00000000000000 0.94862726443376 0.17970974066546 78.960 > 17 139 Se 0.00000000000000 0.44862726443376 0.67970974066546 78.960 > 17 140 Se 0.00000000000000 0.94862726443376 0.67970974066546 78.960 > 17 141 Se 0.70985924330939 0.34204726375295 0.20196109339261 78.960 > 18 142 Se 0.70985924330939 0.84204726375295 0.20196109339261 78.960 > 18 143 Se 0.70985924330939 0.34204726375295 0.70196109339261 78.960 > 18 144 Se 0.70985924330939 0.84204726375295 0.70196109339261 78.960 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4428456 0.0000000 0.0000000 0.0000000 6.7749510 0.0000000 0.0000000 0.0000000 7.1114709 -------------------------- Born effective charges -------------------------- 1 Ba 3.3098117 0.0000000 0.0000000 0.0000000 3.4701565 -0.3161643 0.0000000 0.0361714 2.2219342 2 Ba 3.3098117 0.0000000 0.0000000 0.0000000 3.4701565 0.3161643 0.0000000 -0.0361714 2.2219342 3 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 0.8242354 0.0000000 0.0712015 0.6537123 4 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 0.8242354 0.0000000 0.0712015 0.6537123 5 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 -0.8242354 0.0000000 -0.0712015 0.6537123 6 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 -0.8242354 0.0000000 -0.0712015 0.6537123 7 Se -0.7782794 0.3149234 -0.1752602 0.2292166 -0.8817017 -0.4375365 -0.0227712 -0.0925043 -0.3499660 8 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 -0.3160046 0.0000000 0.0735409 -1.0647473 9 Se -0.7782794 -0.3149234 0.1752602 -0.2292166 -0.8817017 -0.4375365 0.0227712 -0.0925043 -0.3499660 10 Se -0.7782794 -0.3149234 -0.1752602 -0.2292166 -0.8817017 0.4375365 -0.0227712 0.0925043 -0.3499660 11 Se -0.7782794 -0.3149234 -0.1752602 -0.2292166 -0.8817017 0.4375365 -0.0227712 0.0925043 -0.3499660 12 Se -0.7782794 -0.3149234 0.1752602 -0.2292166 -0.8817017 -0.4375365 0.0227712 -0.0925043 -0.3499660 13 Se -0.7782794 0.3149234 0.1752602 0.2292166 -0.8817017 0.4375365 0.0227712 0.0925043 -0.3499660 14 Se -0.7782794 0.3149234 -0.1752602 0.2292166 -0.8817017 -0.4375365 -0.0227712 -0.0925043 -0.3499660 15 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 0.3160046 0.0000000 -0.0735409 -1.0647473 16 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 -0.3160046 0.0000000 0.0735409 -1.0647473 17 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 0.3160046 0.0000000 -0.0735409 -1.0647473 18 Se -0.7782794 0.3149234 0.1752602 0.2292166 -0.8817017 0.4375365 0.0227712 0.0925043 -0.3499660 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 14832/14832 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1593 Number of blocks in projector: 1593 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: 370 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 221 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 221 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 221 Use standard eigh solver. Tree of FC basis block matrices: - (1593, 1569), data: False |-- (221, 217), data: True |-- (221, 217), data: True |-- (221, 217), data: True |-- (280, 278), data: True |-- (280, 278), data: True |-- (370, 362), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 320 - Time: 2.910 Solver_block: 200 / 320 - Time: 2.973 Solver_block: 300 / 320 - Time: 2.966 Solver_block: 320 / 320 - Time: 0.693 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.586 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xz) -0.00000000 (xz) Permutation basis: 432/432 Permutation basis: 14832/14832 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1593 Number of blocks in projector: 1593 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: 370 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 221 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 221 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 221 Use standard eigh solver. Tree of FC basis block matrices: - (1593, 1569), data: False |-- (221, 217), data: True |-- (221, 217), data: True |-- (221, 217), data: True |-- (280, 278), data: True |-- (280, 278), data: True |-- (370, 362), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xz) -0.00000000 (xz) 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 19:05:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:05:32]------------------------- 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): [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.572452890000000 -3.852639565000000 0.000000000000000 b 5.572452890000000 3.852639565000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.222482239999998 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 3 B 0.61385225577483 0.61385225577483 0.00000000000000 10.811 4 B 0.38614774422518 0.38614774422518 0.00000000000000 10.811 5 B 0.88614774422517 0.88614774422517 0.50000000000000 10.811 6 B 0.11385225577482 0.11385225577482 0.50000000000000 10.811 7 Se 0.52576471580349 0.89395377081528 0.09607781321478 78.960 8 Se 0.60274547113249 0.39725452886751 0.14058051866908 78.960 9 Se 0.89395377081528 0.52576471580349 0.90392218678522 78.960 10 Se 0.60604622918472 0.97423528419651 0.40392218678522 78.960 11 Se 0.39395377081528 0.02576471580349 0.59607781321478 78.960 12 Se 0.10604622918472 0.47423528419651 0.09607781321478 78.960 13 Se 0.97423528419651 0.60604622918472 0.59607781321478 78.960 14 Se 0.47423528419651 0.10604622918472 0.90392218678522 78.960 15 Se 0.89725452886751 0.10274547113249 0.64058051866908 78.960 16 Se 0.39725452886751 0.60274547113249 0.85941948133092 78.960 17 Se 0.10274547113249 0.89725452886751 0.35941948133092 78.960 18 Se 0.02576471580349 0.39395377081528 0.40392218678522 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.144905780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.410558259999998 0.000000000000000 c 0.000000000000000 0.000000000000000 20.444964479999996 Atomic positions (fractional): 1 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 3 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 6 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 5 7 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 5 8 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 5 9 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 1 10 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 11 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 1 12 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 1 13 Ba 0.50000000000000 0.25000000000000 0.00000000000000 137.327 > 5 14 Ba 0.50000000000000 0.75000000000000 0.00000000000000 137.327 > 5 15 Ba 0.50000000000000 0.25000000000000 0.50000000000000 137.327 > 5 16 Ba 0.50000000000000 0.75000000000000 0.50000000000000 137.327 > 5 17 B 0.61385225577483 0.00000000000000 0.00000000000000 10.811 > 17 18 B 0.61385225577483 0.50000000000000 0.00000000000000 10.811 > 17 19 B 0.61385225577483 0.00000000000000 0.50000000000000 10.811 > 17 20 B 0.61385225577483 0.50000000000000 0.50000000000000 10.811 > 17 21 B 0.38614774422518 0.00000000000000 0.00000000000000 10.811 > 21 22 B 0.38614774422518 0.50000000000000 0.00000000000000 10.811 > 21 23 B 0.38614774422518 0.00000000000000 0.50000000000000 10.811 > 21 24 B 0.38614774422518 0.50000000000000 0.50000000000000 10.811 > 21 25 B 0.88614774422517 0.00000000000000 0.25000000000000 10.811 > 25 26 B 0.88614774422517 0.50000000000000 0.25000000000000 10.811 > 25 27 B 0.88614774422517 0.00000000000000 0.75000000000000 10.811 > 25 28 B 0.88614774422517 0.50000000000000 0.75000000000000 10.811 > 25 29 B 0.11385225577482 0.00000000000000 0.25000000000000 10.811 > 29 30 B 0.11385225577482 0.50000000000000 0.25000000000000 10.811 > 29 31 B 0.11385225577482 0.00000000000000 0.75000000000000 10.811 > 29 32 B 0.11385225577482 0.50000000000000 0.75000000000000 10.811 > 29 33 B 0.11385225577482 0.25000000000000 0.00000000000000 10.811 > 17 34 B 0.11385225577482 0.75000000000000 0.00000000000000 10.811 > 17 35 B 0.11385225577482 0.25000000000000 0.50000000000000 10.811 > 17 36 B 0.11385225577482 0.75000000000000 0.50000000000000 10.811 > 17 37 B 0.88614774422517 0.25000000000000 0.00000000000000 10.811 > 21 38 B 0.88614774422517 0.75000000000000 0.00000000000000 10.811 > 21 39 B 0.88614774422517 0.25000000000000 0.50000000000000 10.811 > 21 40 B 0.88614774422517 0.75000000000000 0.50000000000000 10.811 > 21 41 B 0.38614774422518 0.25000000000000 0.25000000000000 10.811 > 25 42 B 0.38614774422518 0.75000000000000 0.25000000000000 10.811 > 25 43 B 0.38614774422518 0.25000000000000 0.75000000000000 10.811 > 25 44 B 0.38614774422518 0.75000000000000 0.75000000000000 10.811 > 25 45 B 0.61385225577483 0.25000000000000 0.25000000000000 10.811 > 29 46 B 0.61385225577483 0.75000000000000 0.25000000000000 10.811 > 29 47 B 0.61385225577483 0.25000000000000 0.75000000000000 10.811 > 29 48 B 0.61385225577483 0.75000000000000 0.75000000000000 10.811 > 29 49 Se 0.70985924330939 0.09204726375295 0.04803890660739 78.960 > 49 50 Se 0.70985924330939 0.59204726375295 0.04803890660739 78.960 > 49 51 Se 0.70985924330939 0.09204726375295 0.54803890660739 78.960 > 49 52 Se 0.70985924330939 0.59204726375295 0.54803890660739 78.960 > 49 53 Se 0.50000000000000 0.44862726443376 0.07029025933454 78.960 > 53 54 Se 0.50000000000000 0.94862726443376 0.07029025933454 78.960 > 53 55 Se 0.50000000000000 0.44862726443376 0.57029025933454 78.960 > 53 56 Se 0.50000000000000 0.94862726443376 0.57029025933454 78.960 > 53 57 Se 0.70985924330939 0.40795273624705 0.45196109339261 78.960 > 57 58 Se 0.70985924330939 0.90795273624705 0.45196109339261 78.960 > 57 59 Se 0.70985924330939 0.40795273624705 0.95196109339261 78.960 > 57 60 Se 0.70985924330939 0.90795273624705 0.95196109339261 78.960 > 57 61 Se 0.79014075669061 0.09204726375295 0.20196109339261 78.960 > 61 62 Se 0.79014075669061 0.59204726375295 0.20196109339261 78.960 > 61 63 Se 0.79014075669061 0.09204726375295 0.70196109339261 78.960 > 61 64 Se 0.79014075669061 0.59204726375295 0.70196109339261 78.960 > 61 65 Se 0.20985924330939 0.40795273624705 0.29803890660739 78.960 > 65 66 Se 0.20985924330939 0.90795273624705 0.29803890660739 78.960 > 65 67 Se 0.20985924330939 0.40795273624705 0.79803890660739 78.960 > 65 68 Se 0.20985924330939 0.90795273624705 0.79803890660739 78.960 > 65 69 Se 0.29014075669061 0.09204726375295 0.04803890660739 78.960 > 69 70 Se 0.29014075669061 0.59204726375295 0.04803890660739 78.960 > 69 71 Se 0.29014075669061 0.09204726375295 0.54803890660739 78.960 > 69 72 Se 0.29014075669061 0.59204726375295 0.54803890660739 78.960 > 69 73 Se 0.79014075669061 0.40795273624705 0.29803890660739 78.960 > 73 74 Se 0.79014075669061 0.90795273624705 0.29803890660739 78.960 > 73 75 Se 0.79014075669061 0.40795273624705 0.79803890660739 78.960 > 73 76 Se 0.79014075669061 0.90795273624705 0.79803890660739 78.960 > 73 77 Se 0.29014075669061 0.40795273624705 0.45196109339261 78.960 > 77 78 Se 0.29014075669061 0.90795273624705 0.45196109339261 78.960 > 77 79 Se 0.29014075669061 0.40795273624705 0.95196109339261 78.960 > 77 80 Se 0.29014075669061 0.90795273624705 0.95196109339261 78.960 > 77 81 Se 0.50000000000000 0.30137273556624 0.32029025933454 78.960 > 81 82 Se 0.50000000000000 0.80137273556624 0.32029025933454 78.960 > 81 83 Se 0.50000000000000 0.30137273556624 0.82029025933454 78.960 > 81 84 Se 0.50000000000000 0.80137273556624 0.82029025933454 78.960 > 81 85 Se 0.50000000000000 0.05137273556624 0.42970974066546 78.960 > 85 86 Se 0.50000000000000 0.55137273556624 0.42970974066546 78.960 > 85 87 Se 0.50000000000000 0.05137273556624 0.92970974066546 78.960 > 85 88 Se 0.50000000000000 0.55137273556624 0.92970974066546 78.960 > 85 89 Se 0.50000000000000 0.19862726443376 0.17970974066546 78.960 > 89 90 Se 0.50000000000000 0.69862726443376 0.17970974066546 78.960 > 89 91 Se 0.50000000000000 0.19862726443376 0.67970974066546 78.960 > 89 92 Se 0.50000000000000 0.69862726443376 0.67970974066546 78.960 > 89 93 Se 0.20985924330939 0.09204726375295 0.20196109339261 78.960 > 93 94 Se 0.20985924330939 0.59204726375295 0.20196109339261 78.960 > 93 95 Se 0.20985924330939 0.09204726375295 0.70196109339261 78.960 > 93 96 Se 0.20985924330939 0.59204726375295 0.70196109339261 78.960 > 93 97 Se 0.20985924330939 0.34204726375295 0.04803890660739 78.960 > 49 98 Se 0.20985924330939 0.84204726375295 0.04803890660739 78.960 > 49 99 Se 0.20985924330939 0.34204726375295 0.54803890660739 78.960 > 49 100 Se 0.20985924330939 0.84204726375295 0.54803890660739 78.960 > 49 101 Se 0.00000000000000 0.19862726443376 0.07029025933454 78.960 > 53 102 Se 0.00000000000000 0.69862726443376 0.07029025933454 78.960 > 53 103 Se 0.00000000000000 0.19862726443376 0.57029025933454 78.960 > 53 104 Se 0.00000000000000 0.69862726443376 0.57029025933454 78.960 > 53 105 Se 0.20985924330939 0.15795273624705 0.45196109339261 78.960 > 57 106 Se 0.20985924330939 0.65795273624705 0.45196109339261 78.960 > 57 107 Se 0.20985924330939 0.15795273624705 0.95196109339261 78.960 > 57 108 Se 0.20985924330939 0.65795273624705 0.95196109339261 78.960 > 57 109 Se 0.29014075669061 0.34204726375295 0.20196109339261 78.960 > 61 110 Se 0.29014075669061 0.84204726375295 0.20196109339261 78.960 > 61 111 Se 0.29014075669061 0.34204726375295 0.70196109339261 78.960 > 61 112 Se 0.29014075669061 0.84204726375295 0.70196109339261 78.960 > 61 113 Se 0.70985924330939 0.15795273624705 0.29803890660739 78.960 > 65 114 Se 0.70985924330939 0.65795273624705 0.29803890660739 78.960 > 65 115 Se 0.70985924330939 0.15795273624705 0.79803890660739 78.960 > 65 116 Se 0.70985924330939 0.65795273624705 0.79803890660739 78.960 > 65 117 Se 0.79014075669061 0.34204726375295 0.04803890660739 78.960 > 69 118 Se 0.79014075669061 0.84204726375295 0.04803890660739 78.960 > 69 119 Se 0.79014075669061 0.34204726375295 0.54803890660739 78.960 > 69 120 Se 0.79014075669061 0.84204726375295 0.54803890660739 78.960 > 69 121 Se 0.29014075669061 0.15795273624705 0.29803890660739 78.960 > 73 122 Se 0.29014075669061 0.65795273624705 0.29803890660739 78.960 > 73 123 Se 0.29014075669061 0.15795273624705 0.79803890660739 78.960 > 73 124 Se 0.29014075669061 0.65795273624705 0.79803890660739 78.960 > 73 125 Se 0.79014075669061 0.15795273624705 0.45196109339261 78.960 > 77 126 Se 0.79014075669061 0.65795273624705 0.45196109339261 78.960 > 77 127 Se 0.79014075669061 0.15795273624705 0.95196109339261 78.960 > 77 128 Se 0.79014075669061 0.65795273624705 0.95196109339261 78.960 > 77 129 Se 0.00000000000000 0.05137273556624 0.32029025933454 78.960 > 81 130 Se 0.00000000000000 0.55137273556624 0.32029025933454 78.960 > 81 131 Se 0.00000000000000 0.05137273556624 0.82029025933454 78.960 > 81 132 Se 0.00000000000000 0.55137273556624 0.82029025933454 78.960 > 81 133 Se 0.00000000000000 0.30137273556624 0.42970974066546 78.960 > 85 134 Se 0.00000000000000 0.80137273556624 0.42970974066546 78.960 > 85 135 Se 0.00000000000000 0.30137273556624 0.92970974066546 78.960 > 85 136 Se 0.00000000000000 0.80137273556624 0.92970974066546 78.960 > 85 137 Se 0.00000000000000 0.44862726443376 0.17970974066546 78.960 > 89 138 Se 0.00000000000000 0.94862726443376 0.17970974066546 78.960 > 89 139 Se 0.00000000000000 0.44862726443376 0.67970974066546 78.960 > 89 140 Se 0.00000000000000 0.94862726443376 0.67970974066546 78.960 > 89 141 Se 0.70985924330939 0.34204726375295 0.20196109339261 78.960 > 93 142 Se 0.70985924330939 0.84204726375295 0.20196109339261 78.960 > 93 143 Se 0.70985924330939 0.34204726375295 0.70196109339261 78.960 > 93 144 Se 0.70985924330939 0.84204726375295 0.70196109339261 78.960 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4428456 0.0000000 0.0000000 0.0000000 6.7749510 0.0000000 0.0000000 0.0000000 7.1114709 -------------------------- Born effective charges -------------------------- 1 Ba 3.3098117 0.0000000 0.0000000 0.0000000 3.4701565 -0.3161643 0.0000000 0.0361714 2.2219342 2 Ba 3.3098117 0.0000000 0.0000000 0.0000000 3.4701565 0.3161643 0.0000000 -0.0361714 2.2219342 3 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 0.8242354 0.0000000 0.0712015 0.6537123 4 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 0.8242354 0.0000000 0.0712015 0.6537123 5 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 -0.8242354 0.0000000 -0.0712015 0.6537123 6 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 -0.8242354 0.0000000 -0.0712015 0.6537123 7 Se -0.7782794 0.3149234 -0.1752602 0.2292166 -0.8817017 -0.4375365 -0.0227712 -0.0925043 -0.3499660 8 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 -0.3160046 0.0000000 0.0735409 -1.0647473 9 Se -0.7782794 -0.3149234 0.1752602 -0.2292166 -0.8817017 -0.4375365 0.0227712 -0.0925043 -0.3499660 10 Se -0.7782794 -0.3149234 -0.1752602 -0.2292166 -0.8817017 0.4375365 -0.0227712 0.0925043 -0.3499660 11 Se -0.7782794 -0.3149234 -0.1752602 -0.2292166 -0.8817017 0.4375365 -0.0227712 0.0925043 -0.3499660 12 Se -0.7782794 -0.3149234 0.1752602 -0.2292166 -0.8817017 -0.4375365 0.0227712 -0.0925043 -0.3499660 13 Se -0.7782794 0.3149234 0.1752602 0.2292166 -0.8817017 0.4375365 0.0227712 0.0925043 -0.3499660 14 Se -0.7782794 0.3149234 -0.1752602 0.2292166 -0.8817017 -0.4375365 -0.0227712 -0.0925043 -0.3499660 15 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 0.3160046 0.0000000 -0.0735409 -1.0647473 16 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 -0.3160046 0.0000000 0.0735409 -1.0647473 17 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 0.3160046 0.0000000 -0.0735409 -1.0647473 18 Se -0.7782794 0.3149234 0.1752602 0.2292166 -0.8817017 0.4375365 0.0227712 0.0925043 -0.3499660 ---------------------------------------------------------------------------- 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[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 19:05:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:05:55]------------------------- 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): [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.572452890000000 -3.852639565000000 0.000000000000000 b 5.572452890000000 3.852639565000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.222482239999998 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 3 B 0.61385225577483 0.61385225577483 0.00000000000000 10.811 4 B 0.38614774422518 0.38614774422518 0.00000000000000 10.811 5 B 0.88614774422517 0.88614774422517 0.50000000000000 10.811 6 B 0.11385225577482 0.11385225577482 0.50000000000000 10.811 7 Se 0.52576471580349 0.89395377081528 0.09607781321478 78.960 8 Se 0.60274547113249 0.39725452886751 0.14058051866908 78.960 9 Se 0.89395377081528 0.52576471580349 0.90392218678522 78.960 10 Se 0.60604622918472 0.97423528419651 0.40392218678522 78.960 11 Se 0.39395377081528 0.02576471580349 0.59607781321478 78.960 12 Se 0.10604622918472 0.47423528419651 0.09607781321478 78.960 13 Se 0.97423528419651 0.60604622918472 0.59607781321478 78.960 14 Se 0.47423528419651 0.10604622918472 0.90392218678522 78.960 15 Se 0.89725452886751 0.10274547113249 0.64058051866908 78.960 16 Se 0.39725452886751 0.60274547113249 0.85941948133092 78.960 17 Se 0.10274547113249 0.89725452886751 0.35941948133092 78.960 18 Se 0.02576471580349 0.39395377081528 0.40392218678522 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.144905780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.410558259999998 0.000000000000000 c 0.000000000000000 0.000000000000000 20.444964479999996 Atomic positions (fractional): 1 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 3 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 6 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 5 7 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 5 8 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 5 9 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 1 10 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 11 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 1 12 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 1 13 Ba 0.50000000000000 0.25000000000000 0.00000000000000 137.327 > 5 14 Ba 0.50000000000000 0.75000000000000 0.00000000000000 137.327 > 5 15 Ba 0.50000000000000 0.25000000000000 0.50000000000000 137.327 > 5 16 Ba 0.50000000000000 0.75000000000000 0.50000000000000 137.327 > 5 17 B 0.61385225577483 0.00000000000000 0.00000000000000 10.811 > 17 18 B 0.61385225577483 0.50000000000000 0.00000000000000 10.811 > 17 19 B 0.61385225577483 0.00000000000000 0.50000000000000 10.811 > 17 20 B 0.61385225577483 0.50000000000000 0.50000000000000 10.811 > 17 21 B 0.38614774422518 0.00000000000000 0.00000000000000 10.811 > 21 22 B 0.38614774422518 0.50000000000000 0.00000000000000 10.811 > 21 23 B 0.38614774422518 0.00000000000000 0.50000000000000 10.811 > 21 24 B 0.38614774422518 0.50000000000000 0.50000000000000 10.811 > 21 25 B 0.88614774422517 0.00000000000000 0.25000000000000 10.811 > 25 26 B 0.88614774422517 0.50000000000000 0.25000000000000 10.811 > 25 27 B 0.88614774422517 0.00000000000000 0.75000000000000 10.811 > 25 28 B 0.88614774422517 0.50000000000000 0.75000000000000 10.811 > 25 29 B 0.11385225577482 0.00000000000000 0.25000000000000 10.811 > 29 30 B 0.11385225577482 0.50000000000000 0.25000000000000 10.811 > 29 31 B 0.11385225577482 0.00000000000000 0.75000000000000 10.811 > 29 32 B 0.11385225577482 0.50000000000000 0.75000000000000 10.811 > 29 33 B 0.11385225577482 0.25000000000000 0.00000000000000 10.811 > 17 34 B 0.11385225577482 0.75000000000000 0.00000000000000 10.811 > 17 35 B 0.11385225577482 0.25000000000000 0.50000000000000 10.811 > 17 36 B 0.11385225577482 0.75000000000000 0.50000000000000 10.811 > 17 37 B 0.88614774422517 0.25000000000000 0.00000000000000 10.811 > 21 38 B 0.88614774422517 0.75000000000000 0.00000000000000 10.811 > 21 39 B 0.88614774422517 0.25000000000000 0.50000000000000 10.811 > 21 40 B 0.88614774422517 0.75000000000000 0.50000000000000 10.811 > 21 41 B 0.38614774422518 0.25000000000000 0.25000000000000 10.811 > 25 42 B 0.38614774422518 0.75000000000000 0.25000000000000 10.811 > 25 43 B 0.38614774422518 0.25000000000000 0.75000000000000 10.811 > 25 44 B 0.38614774422518 0.75000000000000 0.75000000000000 10.811 > 25 45 B 0.61385225577483 0.25000000000000 0.25000000000000 10.811 > 29 46 B 0.61385225577483 0.75000000000000 0.25000000000000 10.811 > 29 47 B 0.61385225577483 0.25000000000000 0.75000000000000 10.811 > 29 48 B 0.61385225577483 0.75000000000000 0.75000000000000 10.811 > 29 49 Se 0.70985924330939 0.09204726375295 0.04803890660739 78.960 > 49 50 Se 0.70985924330939 0.59204726375295 0.04803890660739 78.960 > 49 51 Se 0.70985924330939 0.09204726375295 0.54803890660739 78.960 > 49 52 Se 0.70985924330939 0.59204726375295 0.54803890660739 78.960 > 49 53 Se 0.50000000000000 0.44862726443376 0.07029025933454 78.960 > 53 54 Se 0.50000000000000 0.94862726443376 0.07029025933454 78.960 > 53 55 Se 0.50000000000000 0.44862726443376 0.57029025933454 78.960 > 53 56 Se 0.50000000000000 0.94862726443376 0.57029025933454 78.960 > 53 57 Se 0.70985924330939 0.40795273624705 0.45196109339261 78.960 > 57 58 Se 0.70985924330939 0.90795273624705 0.45196109339261 78.960 > 57 59 Se 0.70985924330939 0.40795273624705 0.95196109339261 78.960 > 57 60 Se 0.70985924330939 0.90795273624705 0.95196109339261 78.960 > 57 61 Se 0.79014075669061 0.09204726375295 0.20196109339261 78.960 > 61 62 Se 0.79014075669061 0.59204726375295 0.20196109339261 78.960 > 61 63 Se 0.79014075669061 0.09204726375295 0.70196109339261 78.960 > 61 64 Se 0.79014075669061 0.59204726375295 0.70196109339261 78.960 > 61 65 Se 0.20985924330939 0.40795273624705 0.29803890660739 78.960 > 65 66 Se 0.20985924330939 0.90795273624705 0.29803890660739 78.960 > 65 67 Se 0.20985924330939 0.40795273624705 0.79803890660739 78.960 > 65 68 Se 0.20985924330939 0.90795273624705 0.79803890660739 78.960 > 65 69 Se 0.29014075669061 0.09204726375295 0.04803890660739 78.960 > 69 70 Se 0.29014075669061 0.59204726375295 0.04803890660739 78.960 > 69 71 Se 0.29014075669061 0.09204726375295 0.54803890660739 78.960 > 69 72 Se 0.29014075669061 0.59204726375295 0.54803890660739 78.960 > 69 73 Se 0.79014075669061 0.40795273624705 0.29803890660739 78.960 > 73 74 Se 0.79014075669061 0.90795273624705 0.29803890660739 78.960 > 73 75 Se 0.79014075669061 0.40795273624705 0.79803890660739 78.960 > 73 76 Se 0.79014075669061 0.90795273624705 0.79803890660739 78.960 > 73 77 Se 0.29014075669061 0.40795273624705 0.45196109339261 78.960 > 77 78 Se 0.29014075669061 0.90795273624705 0.45196109339261 78.960 > 77 79 Se 0.29014075669061 0.40795273624705 0.95196109339261 78.960 > 77 80 Se 0.29014075669061 0.90795273624705 0.95196109339261 78.960 > 77 81 Se 0.50000000000000 0.30137273556624 0.32029025933454 78.960 > 81 82 Se 0.50000000000000 0.80137273556624 0.32029025933454 78.960 > 81 83 Se 0.50000000000000 0.30137273556624 0.82029025933454 78.960 > 81 84 Se 0.50000000000000 0.80137273556624 0.82029025933454 78.960 > 81 85 Se 0.50000000000000 0.05137273556624 0.42970974066546 78.960 > 85 86 Se 0.50000000000000 0.55137273556624 0.42970974066546 78.960 > 85 87 Se 0.50000000000000 0.05137273556624 0.92970974066546 78.960 > 85 88 Se 0.50000000000000 0.55137273556624 0.92970974066546 78.960 > 85 89 Se 0.50000000000000 0.19862726443376 0.17970974066546 78.960 > 89 90 Se 0.50000000000000 0.69862726443376 0.17970974066546 78.960 > 89 91 Se 0.50000000000000 0.19862726443376 0.67970974066546 78.960 > 89 92 Se 0.50000000000000 0.69862726443376 0.67970974066546 78.960 > 89 93 Se 0.20985924330939 0.09204726375295 0.20196109339261 78.960 > 93 94 Se 0.20985924330939 0.59204726375295 0.20196109339261 78.960 > 93 95 Se 0.20985924330939 0.09204726375295 0.70196109339261 78.960 > 93 96 Se 0.20985924330939 0.59204726375295 0.70196109339261 78.960 > 93 97 Se 0.20985924330939 0.34204726375295 0.04803890660739 78.960 > 49 98 Se 0.20985924330939 0.84204726375295 0.04803890660739 78.960 > 49 99 Se 0.20985924330939 0.34204726375295 0.54803890660739 78.960 > 49 100 Se 0.20985924330939 0.84204726375295 0.54803890660739 78.960 > 49 101 Se 0.00000000000000 0.19862726443376 0.07029025933454 78.960 > 53 102 Se 0.00000000000000 0.69862726443376 0.07029025933454 78.960 > 53 103 Se 0.00000000000000 0.19862726443376 0.57029025933454 78.960 > 53 104 Se 0.00000000000000 0.69862726443376 0.57029025933454 78.960 > 53 105 Se 0.20985924330939 0.15795273624705 0.45196109339261 78.960 > 57 106 Se 0.20985924330939 0.65795273624705 0.45196109339261 78.960 > 57 107 Se 0.20985924330939 0.15795273624705 0.95196109339261 78.960 > 57 108 Se 0.20985924330939 0.65795273624705 0.95196109339261 78.960 > 57 109 Se 0.29014075669061 0.34204726375295 0.20196109339261 78.960 > 61 110 Se 0.29014075669061 0.84204726375295 0.20196109339261 78.960 > 61 111 Se 0.29014075669061 0.34204726375295 0.70196109339261 78.960 > 61 112 Se 0.29014075669061 0.84204726375295 0.70196109339261 78.960 > 61 113 Se 0.70985924330939 0.15795273624705 0.29803890660739 78.960 > 65 114 Se 0.70985924330939 0.65795273624705 0.29803890660739 78.960 > 65 115 Se 0.70985924330939 0.15795273624705 0.79803890660739 78.960 > 65 116 Se 0.70985924330939 0.65795273624705 0.79803890660739 78.960 > 65 117 Se 0.79014075669061 0.34204726375295 0.04803890660739 78.960 > 69 118 Se 0.79014075669061 0.84204726375295 0.04803890660739 78.960 > 69 119 Se 0.79014075669061 0.34204726375295 0.54803890660739 78.960 > 69 120 Se 0.79014075669061 0.84204726375295 0.54803890660739 78.960 > 69 121 Se 0.29014075669061 0.15795273624705 0.29803890660739 78.960 > 73 122 Se 0.29014075669061 0.65795273624705 0.29803890660739 78.960 > 73 123 Se 0.29014075669061 0.15795273624705 0.79803890660739 78.960 > 73 124 Se 0.29014075669061 0.65795273624705 0.79803890660739 78.960 > 73 125 Se 0.79014075669061 0.15795273624705 0.45196109339261 78.960 > 77 126 Se 0.79014075669061 0.65795273624705 0.45196109339261 78.960 > 77 127 Se 0.79014075669061 0.15795273624705 0.95196109339261 78.960 > 77 128 Se 0.79014075669061 0.65795273624705 0.95196109339261 78.960 > 77 129 Se 0.00000000000000 0.05137273556624 0.32029025933454 78.960 > 81 130 Se 0.00000000000000 0.55137273556624 0.32029025933454 78.960 > 81 131 Se 0.00000000000000 0.05137273556624 0.82029025933454 78.960 > 81 132 Se 0.00000000000000 0.55137273556624 0.82029025933454 78.960 > 81 133 Se 0.00000000000000 0.30137273556624 0.42970974066546 78.960 > 85 134 Se 0.00000000000000 0.80137273556624 0.42970974066546 78.960 > 85 135 Se 0.00000000000000 0.30137273556624 0.92970974066546 78.960 > 85 136 Se 0.00000000000000 0.80137273556624 0.92970974066546 78.960 > 85 137 Se 0.00000000000000 0.44862726443376 0.17970974066546 78.960 > 89 138 Se 0.00000000000000 0.94862726443376 0.17970974066546 78.960 > 89 139 Se 0.00000000000000 0.44862726443376 0.67970974066546 78.960 > 89 140 Se 0.00000000000000 0.94862726443376 0.67970974066546 78.960 > 89 141 Se 0.70985924330939 0.34204726375295 0.20196109339261 78.960 > 93 142 Se 0.70985924330939 0.84204726375295 0.20196109339261 78.960 > 93 143 Se 0.70985924330939 0.34204726375295 0.70196109339261 78.960 > 93 144 Se 0.70985924330939 0.84204726375295 0.70196109339261 78.960 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4428456 0.0000000 0.0000000 0.0000000 6.7749510 0.0000000 0.0000000 0.0000000 7.1114709 -------------------------- Born effective charges -------------------------- 1 Ba 3.3098117 0.0000000 0.0000000 0.0000000 3.4701565 -0.3161643 0.0000000 0.0361714 2.2219342 2 Ba 3.3098117 0.0000000 0.0000000 0.0000000 3.4701565 0.3161643 0.0000000 -0.0361714 2.2219342 3 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 0.8242354 0.0000000 0.0712015 0.6537123 4 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 0.8242354 0.0000000 0.0712015 0.6537123 5 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 -0.8242354 0.0000000 -0.0712015 0.6537123 6 B 1.6017033 0.0000000 0.0000000 0.0000000 1.3749950 -0.8242354 0.0000000 -0.0712015 0.6537123 7 Se -0.7782794 0.3149234 -0.1752602 0.2292166 -0.8817017 -0.4375365 -0.0227712 -0.0925043 -0.3499660 8 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 -0.3160046 0.0000000 0.0735409 -1.0647473 9 Se -0.7782794 -0.3149234 0.1752602 -0.2292166 -0.8817017 -0.4375365 0.0227712 -0.0925043 -0.3499660 10 Se -0.7782794 -0.3149234 -0.1752602 -0.2292166 -0.8817017 0.4375365 -0.0227712 0.0925043 -0.3499660 11 Se -0.7782794 -0.3149234 -0.1752602 -0.2292166 -0.8817017 0.4375365 -0.0227712 0.0925043 -0.3499660 12 Se -0.7782794 -0.3149234 0.1752602 -0.2292166 -0.8817017 -0.4375365 0.0227712 -0.0925043 -0.3499660 13 Se -0.7782794 0.3149234 0.1752602 0.2292166 -0.8817017 0.4375365 0.0227712 0.0925043 -0.3499660 14 Se -0.7782794 0.3149234 -0.1752602 0.2292166 -0.8817017 -0.4375365 -0.0227712 -0.0925043 -0.3499660 15 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 0.3160046 0.0000000 -0.0735409 -1.0647473 16 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 -0.3160046 0.0000000 0.0735409 -1.0647473 17 Se -1.7000503 0.0000000 0.0000000 0.0000000 -1.3466699 0.3160046 0.0000000 -0.0735409 -1.0647473 18 Se -0.7782794 0.3149234 0.1752602 0.2292166 -0.8817017 0.4375365 0.0227712 0.0925043 -0.3499660 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] 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: 0.55, Number of G-points: 289, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 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 0.523 ( 0.000 0.000 0.000) 0.000 0.608 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 7.051 ( 0.000 0.000 0.000) 0.000 7.086 ( 0.000 0.000 0.000) 0.000 8.128 ( 0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.241 ( 0.000 0.000 0.000) 0.000 8.265 ( 0.000 0.000 0.000) 0.000 16.326 ( 0.000 0.000 0.000) 0.000 16.396 ( 0.000 0.000 0.000) 0.000 16.790 ( 0.000 0.000 0.000) 0.000 16.805 ( 0.000 0.000 0.000) 0.000 17.155 ( 0.000 0.000 0.000) 0.000 17.185 ( 0.000 0.000 0.000) 0.000 19.135 ( 0.000 0.000 0.000) 0.000 19.201 ( 0.000 0.000 0.000) 0.000 19.281 ( 0.000 0.000 0.000) 0.000 19.298 ( 0.000 0.000 0.000) 0.000 19.378 ( 0.000 0.000 0.000) 0.000 19.620 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.192 ( 7.121 -7.839 0.000) 10.591 0.398 ( 2.187 -22.117 0.000) 22.225 0.670 ( 2.068 -10.438 0.000) 10.641 0.726 ( 0.805 -16.010 0.000) 16.030 0.783 ( 18.875 -27.035 0.000) 32.972 0.836 ( 1.872 -9.185 0.000) 9.374 1.021 ( 15.301 -18.001 0.000) 23.625 1.287 ( 6.366 -2.439 0.000) 6.817 1.456 ( 18.477 9.672 0.000) 20.855 1.716 ( -0.501 0.611 0.000) 0.791 1.781 ( -0.082 -0.094 0.000) 0.125 1.957 ( -3.892 2.020 0.000) 4.384 2.303 ( -2.281 10.623 0.000) 10.865 2.390 ( -0.452 4.086 0.000) 4.111 2.433 ( -1.405 5.682 0.000) 5.853 2.436 ( -2.231 3.988 0.000) 4.570 2.489 ( 2.098 3.609 0.000) 4.175 2.581 ( -2.997 -2.709 0.000) 4.040 2.712 ( 3.548 -3.132 0.000) 4.733 2.821 ( -2.756 7.136 0.000) 7.649 2.836 ( -3.863 0.500 0.000) 3.895 3.117 ( -1.626 -7.117 0.000) 7.301 3.788 ( 2.480 -3.999 0.000) 4.706 3.915 ( -2.796 -3.053 0.000) 4.140 4.063 ( 1.649 0.823 0.000) 1.843 4.191 ( 3.964 -0.395 0.000) 3.984 4.201 ( -3.011 0.342 0.000) 3.030 4.262 ( -0.265 -1.238 0.000) 1.266 4.740 ( -1.975 -0.596 0.000) 2.063 4.863 ( 1.381 0.956 0.000) 1.679 4.988 ( -4.246 -2.268 0.000) 4.814 5.010 ( 2.163 1.047 0.000) 2.403 5.229 ( -2.481 0.304 0.000) 2.499 5.363 ( -2.128 1.724 0.000) 2.739 6.486 ( 3.010 0.400 0.000) 3.037 6.552 ( 0.640 -0.694 0.000) 0.944 7.039 ( -0.476 1.058 0.000) 1.160 7.075 ( -0.542 0.952 0.000) 1.095 8.130 ( -0.054 -0.233 0.000) 0.239 8.194 ( -0.078 -0.090 0.000) 0.119 8.232 ( -0.221 0.816 0.000) 0.845 8.260 ( -0.157 0.487 0.000) 0.512 16.292 ( -3.816 0.869 0.000) 3.913 16.355 ( -4.658 1.137 0.000) 4.794 16.809 ( 1.854 -0.998 0.000) 2.105 16.938 ( 15.953 9.579 0.000) 18.608 17.263 ( 7.489 -3.393 0.000) 8.222 17.275 ( 6.205 -3.538 0.000) 7.143 19.104 ( -2.151 2.243 0.000) 3.108 19.168 ( -1.975 2.535 0.000) 3.214 19.265 ( -8.316 -3.192 0.000) 8.907 19.280 ( -11.121 1.365 0.000) 11.204 19.600 ( 4.241 4.573 0.000) 6.237 19.613 ( -4.220 -8.397 0.000) 9.398 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 9.050 -10.072 0.000) 13.541 0.745 ( -0.390 -17.356 0.000) 17.361 0.810 ( 0.818 -9.578 0.000) 9.612 0.968 ( 0.679 -10.887 0.000) 10.908 1.019 ( -0.680 -12.150 0.000) 12.169 1.360 ( 6.578 -3.332 0.000) 7.373 1.409 ( 13.570 -16.205 0.000) 21.136 1.478 ( 5.590 1.079 0.000) 5.693 1.568 ( 11.180 -15.973 0.000) 19.497 1.751 ( 5.911 -6.657 0.000) 8.903 1.803 ( -3.132 1.067 0.000) 3.309 1.910 ( 5.159 -3.605 0.000) 6.294 2.107 ( -4.009 7.669 0.000) 8.654 2.296 ( -1.545 7.207 0.000) 7.370 2.311 ( 0.854 7.782 0.000) 7.829 2.341 ( 1.819 5.250 0.000) 5.556 2.407 ( -1.774 6.549 0.000) 6.785 2.588 ( 1.053 0.127 0.000) 1.061 2.688 ( -2.190 6.338 0.000) 6.706 2.698 ( -0.980 4.643 0.000) 4.745 2.841 ( 2.130 -1.582 0.000) 2.653 3.177 ( -5.078 -4.332 0.000) 6.675 3.909 ( 2.666 -6.386 0.000) 6.920 3.947 ( -1.916 -3.590 0.000) 4.069 4.063 ( 1.036 0.722 0.000) 1.263 4.145 ( -3.346 2.102 0.000) 3.952 4.241 ( 3.547 0.107 0.000) 3.549 4.272 ( -0.893 -0.743 0.000) 1.162 4.738 ( -0.830 -1.588 0.000) 1.792 4.865 ( 2.304 1.410 0.000) 2.701 4.977 ( -0.645 0.020 0.000) 0.646 5.017 ( 2.947 1.679 0.000) 3.392 5.182 ( -4.576 0.381 0.000) 4.592 5.288 ( -4.010 3.052 0.000) 5.039 6.523 ( 2.898 -0.748 0.000) 2.994 6.576 ( 0.882 -1.114 0.000) 1.420 7.010 ( -0.666 1.550 0.000) 1.687 7.045 ( -1.008 1.557 0.000) 1.855 8.134 ( -0.156 -0.405 0.000) 0.434 8.188 ( -0.592 0.554 0.000) 0.810 8.219 ( 0.228 0.456 0.000) 0.510 8.248 ( -0.136 0.679 0.000) 0.692 16.237 ( -3.477 0.435 0.000) 3.504 16.282 ( -4.653 0.857 0.000) 4.731 16.858 ( 2.648 -1.779 0.000) 3.190 16.962 ( 8.334 4.423 0.000) 9.435 17.420 ( 8.324 -3.780 0.000) 9.142 17.422 ( 7.192 -4.200 0.000) 8.328 19.024 ( -4.267 2.776 0.000) 5.090 19.086 ( -3.197 3.527 0.000) 4.761 19.134 ( -7.517 2.937 0.000) 8.070 19.181 ( -11.743 -0.571 0.000) 11.757 19.600 ( 6.404 2.445 0.000) 6.855 19.689 ( 0.221 -3.402 0.000) 3.409 ======================= Grid point 3 (4/63) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 10.260 -11.644 0.000) 15.519 0.893 ( -0.436 -6.343 0.000) 6.358 1.046 ( -0.087 -13.349 0.000) 13.349 1.059 ( -0.321 -1.006 0.000) 1.056 1.190 ( -2.204 -9.048 0.000) 9.313 1.335 ( -3.680 9.137 0.000) 9.850 1.434 ( 2.919 -0.900 0.000) 3.055 1.651 ( -3.552 7.929 0.000) 8.688 1.777 ( 3.300 -7.486 0.000) 8.181 1.781 ( 4.780 -10.933 0.000) 11.933 1.971 ( -1.072 3.127 0.000) 3.305 2.072 ( 5.318 -7.929 0.000) 9.547 2.106 ( 0.370 0.277 0.000) 0.462 2.161 ( -2.197 5.641 0.000) 6.053 2.239 ( 0.912 4.424 0.000) 4.517 2.319 ( 8.788 -6.752 0.000) 11.082 2.367 ( 4.212 -1.464 0.000) 4.460 2.516 ( -3.685 7.680 0.000) 8.518 2.652 ( 10.554 0.244 0.000) 10.557 2.653 ( 3.332 2.192 0.000) 3.988 2.858 ( -2.972 -0.611 0.000) 3.034 3.127 ( -9.341 1.036 0.000) 9.398 3.948 ( -1.314 1.056 0.000) 1.686 3.989 ( -1.117 0.788 0.000) 1.367 4.097 ( 0.798 -3.649 0.000) 3.735 4.105 ( 0.014 -2.628 0.000) 2.628 4.256 ( 1.382 1.374 0.000) 1.949 4.262 ( -1.258 0.515 0.000) 1.360 4.779 ( 1.314 -2.805 0.000) 3.098 4.866 ( 2.107 1.873 0.000) 2.819 4.981 ( 0.939 -0.494 0.000) 1.061 5.020 ( 2.807 2.044 0.000) 3.472 5.124 ( -4.847 -0.215 0.000) 4.852 5.184 ( -4.532 3.324 0.000) 5.620 6.569 ( 2.538 -0.871 0.000) 2.683 6.600 ( 0.196 -0.835 0.000) 0.858 6.982 ( -0.228 0.991 0.000) 1.017 7.007 ( -1.174 1.457 0.000) 1.871 8.140 ( -0.175 -0.559 0.000) 0.585 8.168 ( -0.492 0.997 0.000) 1.112 8.221 ( 0.291 -0.177 0.000) 0.340 8.237 ( -0.042 0.577 0.000) 0.578 16.206 ( -1.445 -0.096 0.000) 1.449 16.230 ( -2.770 0.407 0.000) 2.800 16.918 ( 1.745 -2.225 0.000) 2.828 16.975 ( 4.313 2.849 0.000) 5.169 17.545 ( 4.250 -2.596 0.000) 4.980 17.546 ( 4.969 -2.127 0.000) 5.405 18.940 ( -3.568 1.233 0.000) 3.775 18.992 ( -3.754 2.979 0.000) 4.793 19.032 ( -2.378 2.567 0.000) 3.499 19.058 ( -7.096 1.343 0.000) 7.222 19.653 ( 4.718 -0.672 0.000) 4.766 19.723 ( -0.440 -0.933 0.000) 1.032 ======================= Grid point 4 (5/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 1.939 -1.407 0.000) 2.396 0.955 ( -1.939 1.407 0.000) 2.396 1.080 ( 7.093 -4.180 0.000) 8.233 1.080 ( -7.093 4.180 0.000) 8.233 1.225 ( 0.945 -1.878 0.000) 2.102 1.225 ( -0.945 1.878 0.000) 2.102 1.506 ( 1.256 -5.868 0.000) 6.001 1.506 ( -1.256 5.868 0.000) 6.001 1.910 ( 1.342 -4.524 0.000) 4.719 1.910 ( -1.342 4.524 0.000) 4.719 1.983 ( 2.359 -9.427 0.000) 9.718 1.983 ( -2.359 9.427 0.000) 9.718 2.078 ( 0.945 -0.515 0.000) 1.076 2.078 ( -0.945 0.515 0.000) 1.076 2.347 ( 1.890 -7.698 0.000) 7.926 2.347 ( -1.890 7.698 0.000) 7.926 2.444 ( -0.691 -0.040 0.000) 0.692 2.444 ( 0.691 0.040 0.000) 0.692 2.722 ( 5.081 -2.634 0.000) 5.723 2.722 ( -5.081 2.634 0.000) 5.723 2.931 ( 11.736 -6.807 0.000) 13.567 2.931 ( -11.736 6.807 0.000) 13.567 3.938 ( 0.744 -1.276 0.000) 1.477 3.938 ( -0.744 1.276 0.000) 1.477 4.150 ( 0.011 -0.376 0.000) 0.376 4.150 ( -0.011 0.376 0.000) 0.376 4.243 ( -0.846 -0.700 0.000) 1.098 4.243 ( 0.846 0.700 0.000) 1.098 4.839 ( 0.245 -2.863 0.000) 2.874 4.839 ( -0.245 2.863 0.000) 2.874 5.009 ( -0.662 -2.016 0.000) 2.122 5.009 ( 0.662 2.016 0.000) 2.122 5.107 ( 0.246 -1.810 0.000) 1.827 5.107 ( -0.246 1.810 0.000) 1.827 6.600 ( -1.324 0.149 0.000) 1.332 6.600 ( 1.324 -0.149 0.000) 1.332 6.979 ( 0.689 -0.416 0.000) 0.805 6.979 ( -0.689 0.416 0.000) 0.805 8.150 ( 0.074 -0.794 0.000) 0.798 8.150 ( -0.074 0.794 0.000) 0.798 8.228 ( 0.105 -0.394 0.000) 0.408 8.228 ( -0.105 0.394 0.000) 0.408 16.205 ( -0.685 0.261 0.000) 0.733 16.205 ( 0.685 -0.261 0.000) 0.733 16.962 ( -0.828 -2.407 0.000) 2.545 16.962 ( 0.828 2.407 0.000) 2.545 17.591 ( -0.273 -0.236 0.000) 0.360 17.591 ( 0.273 0.236 0.000) 0.360 18.924 ( 1.034 -1.247 0.000) 1.620 18.924 ( -1.034 1.247 0.000) 1.620 19.002 ( -1.581 -0.465 0.000) 1.648 19.002 ( 1.581 0.465 0.000) 1.648 19.708 ( -2.390 0.775 0.000) 2.513 19.708 ( 2.390 -0.775 0.000) 2.513 ======================= Grid point 10 (6/63) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 10.254 -0.000 0.000) 10.254 0.521 ( 12.065 -0.000 0.000) 12.065 0.657 ( 8.367 -0.000 0.000) 8.367 0.675 ( 12.347 -0.000 0.000) 12.347 0.692 ( 29.339 -0.000 0.000) 29.339 0.916 ( 15.723 -0.000 0.000) 15.723 1.003 ( 15.732 -0.000 0.000) 15.732 1.372 ( 11.931 -0.000 0.000) 11.931 1.668 ( 0.004 -0.000 0.000) 0.004 1.708 ( -1.596 0.000 0.000) 1.596 1.871 ( -5.804 0.000 0.000) 5.804 1.895 ( 1.775 -0.000 0.000) 1.775 2.411 ( -1.860 0.000 0.000) 1.860 2.439 ( -1.793 0.000 0.000) 1.793 2.460 ( 0.862 -0.000 0.000) 0.862 2.464 ( -2.319 0.000 0.000) 2.319 2.487 ( -7.866 0.000 0.000) 7.866 2.557 ( 2.957 -0.000 0.000) 2.957 2.642 ( 3.734 -0.000 0.000) 3.734 2.796 ( 4.182 -0.000 0.000) 4.182 2.823 ( -8.979 0.000 0.000) 8.979 3.036 ( -0.083 0.000 0.000) 0.083 3.808 ( 4.088 -0.000 0.000) 4.088 3.860 ( -1.693 0.000 0.000) 1.693 4.093 ( 1.660 -0.000 0.000) 1.660 4.159 ( -3.079 0.000 0.000) 3.079 4.244 ( 5.341 -0.000 0.000) 5.341 4.253 ( 0.466 -0.000 0.000) 0.466 4.708 ( -2.191 0.000 0.000) 2.191 4.869 ( 0.189 -0.000 0.000) 0.189 4.939 ( 2.283 -0.000 0.000) 2.283 5.048 ( 2.853 -0.000 0.000) 2.853 5.203 ( -3.720 0.000 0.000) 3.720 5.341 ( -4.199 0.000 0.000) 4.199 6.526 ( 2.334 -0.000 0.000) 2.334 6.558 ( 1.321 -0.000 0.000) 1.321 7.039 ( -1.027 0.000 0.000) 1.027 7.073 ( -1.137 0.000 0.000) 1.137 8.127 ( -0.058 0.000 0.000) 0.058 8.194 ( 0.034 -0.000 0.000) 0.034 8.233 ( -0.614 0.000 0.000) 0.614 8.261 ( -0.337 0.000 0.000) 0.337 16.237 ( -6.034 0.000 0.000) 6.034 16.290 ( -7.243 0.000 0.000) 7.243 16.833 ( 3.635 -0.000 0.000) 3.635 17.242 ( 0.629 -0.000 0.000) 0.629 17.321 ( 12.396 -0.000 0.000) 12.396 17.359 ( 12.780 -0.000 0.000) 12.780 19.051 ( -13.412 0.000 0.000) 13.412 19.107 ( -2.404 0.000 0.000) 2.404 19.126 ( -11.645 0.000 0.000) 11.645 19.157 ( -3.809 0.000 0.000) 3.809 19.569 ( 8.750 -0.000 0.000) 8.750 19.678 ( 3.509 -0.000 0.000) 3.509 ======================= Grid point 11 (7/63) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 10.957 -6.626 0.000) 12.805 0.626 ( 3.339 -5.649 0.000) 6.562 0.770 ( 15.755 1.518 0.000) 15.828 0.821 ( 6.522 -7.801 0.000) 10.168 1.020 ( 11.914 2.205 0.000) 12.116 1.261 ( 19.388 -19.955 0.000) 27.822 1.357 ( 12.798 -12.234 0.000) 17.705 1.538 ( 12.467 -2.071 0.000) 12.638 1.630 ( -2.634 5.176 0.000) 5.807 1.718 ( 2.706 -4.032 0.000) 4.856 1.787 ( 0.824 1.101 0.000) 1.376 1.930 ( 4.279 -1.082 0.000) 4.414 2.222 ( -3.942 12.562 0.000) 13.166 2.363 ( -2.554 3.955 0.000) 4.708 2.394 ( -1.008 2.018 0.000) 2.256 2.409 ( -1.553 3.776 0.000) 4.083 2.528 ( 0.512 6.495 0.000) 6.515 2.542 ( -1.733 -4.198 0.000) 4.542 2.710 ( 0.461 -0.232 0.000) 0.516 2.713 ( -4.623 1.100 0.000) 4.752 2.851 ( 1.511 -1.622 0.000) 2.217 3.054 ( -4.313 -3.423 0.000) 5.506 3.886 ( 6.449 -2.567 0.000) 6.941 3.888 ( 1.937 -2.968 0.000) 3.544 4.086 ( -1.160 1.345 0.000) 1.776 4.120 ( -4.145 0.361 0.000) 4.161 4.262 ( 0.304 -0.274 0.000) 0.409 4.296 ( 4.438 0.781 0.000) 4.506 4.705 ( -0.063 -1.394 0.000) 1.395 4.886 ( 0.444 -1.167 0.000) 1.249 4.965 ( 1.213 -0.042 0.000) 1.214 5.071 ( 2.640 0.939 0.000) 2.802 5.142 ( -5.224 0.993 0.000) 5.317 5.271 ( -5.920 1.554 0.000) 6.121 6.556 ( 3.469 0.105 0.000) 3.471 6.579 ( 1.663 -0.394 0.000) 1.709 7.018 ( -1.363 0.815 0.000) 1.588 7.050 ( -1.706 0.867 0.000) 1.914 8.128 ( -0.072 -0.168 0.000) 0.183 8.192 ( -0.115 0.341 0.000) 0.359 8.223 ( -0.495 0.228 0.000) 0.545 8.254 ( -0.355 0.349 0.000) 0.497 16.180 ( -4.908 -0.901 0.000) 4.990 16.216 ( -6.210 -0.653 0.000) 6.245 16.882 ( 4.310 -0.308 0.000) 4.321 17.165 ( 4.997 8.097 0.000) 9.514 17.486 ( 11.423 -1.500 0.000) 11.521 17.511 ( 12.425 -0.312 0.000) 12.429 18.930 ( -13.304 -2.588 0.000) 13.554 19.002 ( -13.262 -1.961 0.000) 13.406 19.071 ( -3.988 0.449 0.000) 4.013 19.092 ( -4.838 1.661 0.000) 5.116 19.679 ( 5.854 -1.732 0.000) 6.105 19.699 ( 3.931 1.846 0.000) 4.342 ======================= Grid point 12 (8/63) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 11.554 -9.646 0.000) 15.051 0.761 ( -0.090 -8.512 0.000) 8.513 0.953 ( 11.398 -4.187 0.000) 12.143 1.010 ( 3.403 -7.462 0.000) 8.201 1.103 ( 5.722 0.069 0.000) 5.722 1.452 ( -5.349 9.983 0.000) 11.326 1.532 ( 8.185 2.713 0.000) 8.623 1.674 ( 8.509 -11.186 0.000) 14.054 1.690 ( 3.266 -7.870 0.000) 8.521 1.758 ( 0.440 4.319 0.000) 4.341 1.952 ( 6.556 -11.061 0.000) 12.858 2.006 ( -3.334 6.362 0.000) 7.182 2.094 ( 7.215 -4.727 0.000) 8.626 2.225 ( -4.600 6.080 0.000) 7.624 2.344 ( 0.216 1.288 0.000) 1.306 2.378 ( 0.121 5.018 0.000) 5.019 2.397 ( 1.621 4.579 0.000) 4.858 2.548 ( -3.541 2.154 0.000) 4.145 2.701 ( 3.150 -0.504 0.000) 3.190 2.728 ( 5.741 -2.590 0.000) 6.298 2.857 ( -0.136 2.193 0.000) 2.197 3.027 ( -7.874 -1.123 0.000) 7.953 3.957 ( 1.450 0.235 0.000) 1.469 4.000 ( 3.112 -0.473 0.000) 3.147 4.052 ( -0.949 -2.056 0.000) 2.264 4.067 ( -1.122 -1.218 0.000) 1.656 4.265 ( 0.127 0.331 0.000) 0.355 4.312 ( 2.936 2.171 0.000) 3.651 4.747 ( 1.387 -2.455 0.000) 2.820 4.910 ( 1.681 0.231 0.000) 1.697 4.958 ( -2.642 0.014 0.000) 2.642 5.074 ( 0.926 1.739 0.000) 1.971 5.077 ( -3.331 -0.048 0.000) 3.331 5.174 ( -4.967 1.848 0.000) 5.300 6.597 ( 3.503 0.012 0.000) 3.503 6.601 ( 1.181 -0.109 0.000) 1.186 6.989 ( -1.122 0.771 0.000) 1.361 7.011 ( -2.025 1.198 0.000) 2.353 8.131 ( -0.029 -0.333 0.000) 0.334 8.179 ( -0.217 0.871 0.000) 0.898 8.219 ( -0.171 -0.153 0.000) 0.229 8.243 ( -0.279 0.462 0.000) 0.540 16.160 ( -2.888 -2.001 0.000) 3.513 16.176 ( -4.186 -1.565 0.000) 4.469 16.930 ( 3.330 0.010 0.000) 3.330 17.103 ( 4.044 6.195 0.000) 7.399 17.606 ( 8.329 0.691 0.000) 8.357 17.624 ( 8.837 1.417 0.000) 8.950 18.847 ( -9.636 -3.781 0.000) 10.351 18.899 ( -11.638 -3.099 0.000) 12.044 19.009 ( -4.344 1.658 0.000) 4.650 19.015 ( -3.360 0.876 0.000) 3.473 19.720 ( 4.512 1.251 0.000) 4.682 19.742 ( 3.708 0.636 0.000) 3.762 ======================= Grid point 13 (9/63) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.629 -7.250 0.000) 7.277 0.927 ( 5.464 -6.308 0.000) 8.345 1.108 ( 3.286 1.362 0.000) 3.558 1.117 ( 7.650 -1.896 0.000) 7.882 1.184 ( 1.266 -4.938 0.000) 5.097 1.216 ( -4.274 6.038 0.000) 7.397 1.570 ( 8.665 3.230 0.000) 9.247 1.675 ( 4.372 8.091 0.000) 9.197 1.832 ( 1.194 -5.485 0.000) 5.613 1.882 ( 3.414 -6.904 0.000) 7.702 1.921 ( -1.619 0.955 0.000) 1.880 2.039 ( -5.916 0.027 0.000) 5.916 2.123 ( 0.709 4.097 0.000) 4.158 2.143 ( 1.023 5.446 0.000) 5.541 2.252 ( -0.668 0.019 0.000) 0.668 2.390 ( -2.484 -4.066 0.000) 4.765 2.425 ( -2.604 5.720 0.000) 6.285 2.426 ( -0.402 -1.732 0.000) 1.778 2.740 ( -6.800 6.184 0.000) 9.191 2.775 ( 4.586 1.624 0.000) 4.865 2.904 ( -7.580 3.026 0.000) 8.162 2.957 ( 13.803 -7.282 0.000) 15.606 3.927 ( -1.215 -0.281 0.000) 1.247 3.949 ( -2.352 1.663 0.000) 2.880 4.132 ( 2.921 -2.929 0.000) 4.137 4.152 ( 4.037 -1.814 0.000) 4.425 4.250 ( -0.000 1.395 0.000) 1.395 4.296 ( 2.023 3.043 0.000) 3.654 4.796 ( -0.070 -2.180 0.000) 2.181 4.868 ( -3.645 2.600 0.000) 4.478 4.953 ( -1.438 -1.888 0.000) 2.374 5.016 ( -4.372 1.851 0.000) 4.747 5.088 ( 1.502 -2.269 0.000) 2.720 5.142 ( 2.179 0.531 0.000) 2.243 6.601 ( -0.139 0.916 0.000) 0.927 6.626 ( 2.396 0.686 0.000) 2.492 6.974 ( -1.658 0.527 0.000) 1.740 6.976 ( -0.268 -0.287 0.000) 0.392 8.140 ( 0.182 -0.628 0.000) 0.654 8.163 ( 0.127 0.869 0.000) 0.878 8.221 ( -0.233 -0.340 0.000) 0.412 8.233 ( -0.309 0.461 0.000) 0.555 16.170 ( -2.306 -2.069 0.000) 3.098 16.176 ( -1.129 -2.620 0.000) 2.853 16.949 ( 0.873 0.669 0.000) 1.100 17.042 ( 1.676 5.431 0.000) 5.684 17.643 ( 4.058 3.382 0.000) 5.283 17.656 ( 4.401 3.847 0.000) 5.845 18.853 ( -3.767 -6.397 0.000) 7.424 18.858 ( -6.629 -4.808 0.000) 8.189 18.956 ( -2.707 -0.265 0.000) 2.720 18.983 ( -1.874 -0.873 0.000) 2.067 19.740 ( 1.573 3.262 0.000) 3.622 19.753 ( 3.960 0.901 0.000) 4.062 ======================= Grid point 14 (10/63) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -6.232 13.311 0.000) 14.698 0.958 ( -0.317 1.979 0.000) 2.004 1.053 ( 1.562 -3.524 0.000) 3.855 1.217 ( 0.119 1.193 0.000) 1.199 1.258 ( 1.780 -1.729 0.000) 2.482 1.319 ( 12.137 -2.218 0.000) 12.338 1.593 ( 7.981 11.280 0.000) 13.818 1.644 ( 9.845 -0.848 0.000) 9.881 1.852 ( -3.186 5.361 0.000) 6.236 1.871 ( -4.541 0.235 0.000) 4.547 1.946 ( -0.487 5.842 0.000) 5.863 2.014 ( 0.531 -5.828 0.000) 5.852 2.068 ( -0.227 -2.163 0.000) 2.174 2.100 ( -0.020 -2.486 0.000) 2.486 2.309 ( -1.080 7.744 0.000) 7.819 2.346 ( -2.429 -8.733 0.000) 9.065 2.346 ( -7.057 4.561 0.000) 8.403 2.375 ( -8.935 6.900 0.000) 11.289 2.570 ( -5.768 -0.404 0.000) 5.782 2.590 ( -6.845 5.567 0.000) 8.823 2.911 ( 3.628 0.790 0.000) 3.713 3.191 ( 9.040 -4.041 0.000) 9.902 3.941 ( 0.688 -1.695 0.000) 1.830 3.976 ( 2.366 -4.160 0.000) 4.786 4.148 ( -0.368 3.278 0.000) 3.298 4.160 ( 1.020 4.019 0.000) 4.146 4.240 ( 0.072 0.134 0.000) 0.152 4.286 ( 2.640 0.768 0.000) 2.750 4.791 ( -3.287 1.423 0.000) 3.582 4.813 ( -1.928 -1.516 0.000) 2.453 4.958 ( -2.865 -0.179 0.000) 2.871 4.961 ( -1.617 -1.325 0.000) 2.090 5.168 ( 3.022 -3.900 0.000) 4.934 5.177 ( 3.780 -0.213 0.000) 3.786 6.570 ( -1.245 1.821 0.000) 2.206 6.624 ( 0.711 1.670 0.000) 1.815 6.964 ( -0.598 -0.907 0.000) 1.087 6.992 ( 0.390 -1.425 0.000) 1.477 8.153 ( 0.318 0.759 0.000) 0.823 8.157 ( 0.492 -1.033 0.000) 1.144 8.221 ( -0.455 0.412 0.000) 0.614 8.226 ( -0.239 -0.576 0.000) 0.624 16.190 ( -0.586 -2.372 0.000) 2.443 16.218 ( 0.371 -2.998 0.000) 3.021 16.928 ( -1.893 1.167 0.000) 2.224 16.965 ( -0.313 4.901 0.000) 4.910 17.588 ( -0.027 6.033 0.000) 6.033 17.600 ( 0.407 6.266 0.000) 6.279 18.910 ( -0.352 -5.996 0.000) 6.007 18.957 ( 1.724 -5.847 0.000) 6.096 18.965 ( -1.374 -3.922 0.000) 4.156 19.020 ( -0.119 -6.708 0.000) 6.709 19.674 ( -0.714 5.369 0.000) 5.416 19.770 ( 2.642 1.786 0.000) 3.189 ======================= Grid point 15 (11/63) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -4.375 13.327 0.000) 14.027 0.904 ( 0.282 4.746 0.000) 4.754 1.085 ( 1.259 3.277 0.000) 3.511 1.105 ( 2.882 14.204 0.000) 14.493 1.252 ( 1.468 4.822 0.000) 5.041 1.402 ( 3.870 3.229 0.000) 5.040 1.463 ( 5.983 14.340 0.000) 15.538 1.676 ( -3.335 18.133 0.000) 18.437 1.708 ( -2.562 8.967 0.000) 9.326 1.811 ( 7.272 -4.425 0.000) 8.512 1.845 ( -11.266 18.119 0.000) 21.336 1.903 ( -6.261 3.529 0.000) 7.187 2.046 ( -6.767 2.358 0.000) 7.166 2.172 ( 0.667 -8.145 0.000) 8.173 2.172 ( -0.037 -8.164 0.000) 8.164 2.222 ( -0.751 -5.440 0.000) 5.492 2.351 ( 1.366 -3.843 0.000) 4.079 2.471 ( -4.608 -9.684 0.000) 10.725 2.590 ( 1.452 -5.263 0.000) 5.459 2.602 ( -1.536 -6.097 0.000) 6.288 2.891 ( 0.386 4.242 0.000) 4.260 3.279 ( 3.643 1.567 0.000) 3.965 3.992 ( 1.780 -1.989 0.000) 2.669 4.010 ( 0.708 6.702 0.000) 6.739 4.087 ( 0.191 5.075 0.000) 5.078 4.117 ( 0.440 -4.049 0.000) 4.072 4.219 ( -1.900 1.212 0.000) 2.253 4.302 ( 1.620 0.891 0.000) 1.849 4.759 ( -0.261 0.256 0.000) 0.366 4.814 ( -1.748 -1.576 0.000) 2.353 4.957 ( -0.608 -1.819 0.000) 1.918 4.963 ( -1.667 -1.325 0.000) 2.129 5.221 ( 2.701 -0.448 0.000) 2.738 5.264 ( 2.022 -4.009 0.000) 4.490 6.522 ( -1.291 2.003 0.000) 2.383 6.595 ( -0.177 1.918 0.000) 1.926 6.985 ( 0.080 -1.850 0.000) 1.852 7.024 ( 0.392 -1.876 0.000) 1.917 8.145 ( 0.178 0.666 0.000) 0.689 8.183 ( 0.727 -1.260 0.000) 1.455 8.210 ( -0.616 0.215 0.000) 0.652 8.236 ( -0.064 -0.827 0.000) 0.829 16.233 ( 0.724 -2.696 0.000) 2.792 16.280 ( 1.338 -3.345 0.000) 3.602 16.876 ( -3.302 1.345 0.000) 3.566 16.885 ( -0.910 3.885 0.000) 3.990 17.458 ( -2.314 7.835 0.000) 8.170 17.473 ( -1.838 7.886 0.000) 8.097 18.998 ( 1.366 -3.682 0.000) 3.928 19.045 ( 1.187 -4.190 0.000) 4.355 19.076 ( 1.160 -9.245 0.000) 9.318 19.207 ( 4.658 -10.888 0.000) 11.843 19.557 ( -3.124 6.076 0.000) 6.832 19.754 ( 1.485 2.920 0.000) 3.275 ======================= Grid point 16 (12/63) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( -0.000 11.328 0.000) 11.328 0.806 ( -0.000 7.454 0.000) 7.454 0.831 ( -0.000 22.298 0.000) 22.298 0.961 ( -0.000 11.961 0.000) 11.961 1.124 ( -0.000 13.688 0.000) 13.688 1.173 ( -0.000 33.224 0.000) 33.224 1.271 ( -0.000 28.337 0.000) 28.337 1.318 ( -0.000 6.922 0.000) 6.922 1.348 ( -0.000 3.822 0.000) 3.822 1.708 ( -0.000 0.143 0.000) 0.143 1.799 ( -0.000 1.940 0.000) 1.940 1.926 ( 0.000 -4.170 0.000) 4.170 2.146 ( 0.000 -10.333 0.000) 10.333 2.310 ( 0.000 -5.575 0.000) 5.575 2.320 ( 0.000 -8.669 0.000) 8.669 2.323 ( 0.000 -9.446 0.000) 9.446 2.430 ( 0.000 -3.838 0.000) 3.838 2.563 ( 0.000 -4.998 0.000) 4.998 2.709 ( 0.000 -7.591 0.000) 7.591 2.733 ( 0.000 -9.777 0.000) 9.777 2.795 ( -0.000 7.128 0.000) 7.128 3.237 ( -0.000 5.591 0.000) 5.591 3.882 ( -0.000 7.839 0.000) 7.839 4.002 ( -0.000 4.994 0.000) 4.994 4.035 ( 0.000 -1.493 0.000) 1.493 4.180 ( -0.000 1.262 0.000) 1.262 4.188 ( 0.000 -3.011 0.000) 3.011 4.290 ( -0.000 1.596 0.000) 1.596 4.759 ( -0.000 0.249 0.000) 0.249 4.831 ( 0.000 -1.685 0.000) 1.685 4.975 ( 0.000 -1.495 0.000) 1.495 4.992 ( 0.000 -2.363 0.000) 2.363 5.244 ( 0.000 -0.266 0.000) 0.266 5.335 ( 0.000 -3.134 0.000) 3.134 6.483 ( -0.000 1.623 0.000) 1.623 6.566 ( -0.000 1.426 0.000) 1.426 7.017 ( 0.000 -1.816 0.000) 1.816 7.056 ( 0.000 -1.656 0.000) 1.656 8.136 ( -0.000 0.485 0.000) 0.485 8.199 ( -0.000 0.325 0.000) 0.325 8.213 ( 0.000 -1.469 0.000) 1.469 8.249 ( 0.000 -0.825 0.000) 0.825 16.283 ( 0.000 -2.470 0.000) 2.470 16.344 ( 0.000 -3.017 0.000) 3.017 16.826 ( -0.000 1.386 0.000) 1.386 16.827 ( -0.000 2.442 0.000) 2.442 17.313 ( -0.000 7.224 0.000) 7.224 17.331 ( -0.000 7.201 0.000) 7.201 19.067 ( 0.000 -3.608 0.000) 3.608 19.122 ( 0.000 -4.147 0.000) 4.147 19.236 ( 0.000 -8.204 0.000) 8.204 19.412 ( -0.000 7.113 0.000) 7.113 19.435 ( 0.000 -10.690 0.000) 10.690 19.715 ( -0.000 2.898 0.000) 2.898 ======================= Grid point 19 (13/63) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 11.979 -0.000 0.000) 11.979 0.578 ( -0.373 0.000 0.000) 0.373 0.855 ( 9.087 -0.000 0.000) 9.087 1.069 ( 15.450 -0.000 0.000) 15.450 1.248 ( 10.729 -0.000 0.000) 10.729 1.280 ( 22.099 -0.000 0.000) 22.099 1.336 ( 12.401 -0.000 0.000) 12.401 1.601 ( -5.435 0.000 0.000) 5.435 1.667 ( -2.091 0.000 0.000) 2.091 1.729 ( 18.441 -0.000 0.000) 18.441 1.834 ( 2.610 -0.000 0.000) 2.610 1.953 ( 3.237 -0.000 0.000) 3.237 2.323 ( -6.024 0.000 0.000) 6.024 2.362 ( -6.720 0.000 0.000) 6.720 2.370 ( -2.896 0.000 0.000) 2.896 2.394 ( -1.926 0.000 0.000) 1.926 2.493 ( 2.101 -0.000 0.000) 2.101 2.545 ( -5.768 0.000 0.000) 5.768 2.703 ( 3.301 -0.000 0.000) 3.301 2.747 ( 5.967 -0.000 0.000) 5.967 2.835 ( -0.853 0.000 0.000) 0.853 2.972 ( -6.023 0.000 0.000) 6.023 3.910 ( 6.457 -0.000 0.000) 6.457 3.955 ( 8.979 -0.000 0.000) 8.979 4.065 ( -4.776 0.000 0.000) 4.776 4.073 ( -4.670 0.000 0.000) 4.670 4.265 ( 0.533 -0.000 0.000) 0.533 4.352 ( 3.902 -0.000 0.000) 3.902 4.703 ( 1.957 -0.000 0.000) 1.957 4.879 ( 0.968 -0.000 0.000) 0.968 4.989 ( 1.670 -0.000 0.000) 1.670 5.081 ( -7.130 0.000 0.000) 7.130 5.105 ( 1.977 -0.000 0.000) 1.977 5.206 ( -7.687 0.000 0.000) 7.687 6.598 ( 2.164 -0.000 0.000) 2.164 6.599 ( 3.988 -0.000 0.000) 3.988 7.006 ( -1.854 0.000 0.000) 1.854 7.034 ( -2.378 0.000 0.000) 2.378 8.126 ( -0.015 0.000 0.000) 0.015 8.195 ( 0.130 -0.000 0.000) 0.130 8.217 ( -0.780 0.000 0.000) 0.780 8.252 ( -0.405 0.000 0.000) 0.405 16.120 ( -3.901 0.000 0.000) 3.901 16.144 ( -5.162 0.000 0.000) 5.162 16.935 ( 4.956 -0.000 0.000) 4.956 17.261 ( 0.967 -0.000 0.000) 0.967 17.612 ( 12.079 -0.000 0.000) 12.079 17.653 ( 11.970 -0.000 0.000) 11.970 18.750 ( -12.709 0.000 0.000) 12.709 18.832 ( -13.430 0.000 0.000) 13.430 19.038 ( -3.497 0.000 0.000) 3.497 19.046 ( -5.608 0.000 0.000) 5.608 19.744 ( 6.895 -0.000 0.000) 6.895 19.748 ( 2.827 -0.000 0.000) 2.827 ======================= Grid point 20 (14/63) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -0.752 -6.547 0.000) 6.590 0.667 ( 11.772 -6.170 0.000) 13.291 0.983 ( 7.668 -3.227 0.000) 8.319 1.137 ( 13.408 6.104 0.000) 14.732 1.241 ( 6.118 6.481 0.000) 8.912 1.509 ( -4.367 3.727 0.000) 5.741 1.584 ( 6.945 -10.133 0.000) 12.284 1.613 ( 10.616 -9.302 0.000) 14.115 1.632 ( -1.494 0.399 0.000) 1.546 1.813 ( 1.138 4.443 0.000) 4.587 1.945 ( 12.972 -1.271 0.000) 13.034 2.023 ( 0.464 -2.087 0.000) 2.138 2.195 ( 3.551 5.512 0.000) 6.557 2.256 ( -6.081 5.168 0.000) 7.980 2.309 ( -6.837 -1.124 0.000) 6.929 2.383 ( -1.089 -0.560 0.000) 1.224 2.502 ( -0.062 3.132 0.000) 3.133 2.535 ( 1.164 -1.016 0.000) 1.545 2.744 ( 6.372 0.423 0.000) 6.386 2.759 ( 1.030 2.078 0.000) 2.319 2.874 ( 3.425 -2.299 0.000) 4.125 2.917 ( -7.235 -2.220 0.000) 7.568 3.976 ( -5.236 1.840 0.000) 5.550 4.007 ( -5.192 1.047 0.000) 5.297 4.025 ( 6.820 -2.446 0.000) 7.245 4.078 ( 9.336 -1.567 0.000) 9.466 4.272 ( 0.711 0.018 0.000) 0.711 4.376 ( 2.437 1.454 0.000) 2.838 4.740 ( 2.497 -1.005 0.000) 2.692 4.901 ( 0.237 -0.811 0.000) 0.845 4.957 ( -3.887 2.542 0.000) 4.645 5.030 ( -2.319 -1.722 0.000) 2.889 5.086 ( -5.419 2.143 0.000) 5.828 5.140 ( -1.209 -0.826 0.000) 1.464 6.621 ( 1.912 0.281 0.000) 1.932 6.643 ( 4.150 0.338 0.000) 4.164 6.981 ( -1.762 0.310 0.000) 1.789 6.999 ( -2.780 0.630 0.000) 2.851 8.127 ( 0.034 -0.153 0.000) 0.157 8.190 ( 0.021 0.672 0.000) 0.672 8.212 ( -0.475 -0.296 0.000) 0.560 8.246 ( -0.327 0.255 0.000) 0.415 16.098 ( -2.366 -1.586 0.000) 2.849 16.106 ( -3.482 -1.317 0.000) 3.723 16.982 ( 4.092 0.812 0.000) 4.171 17.231 ( 1.679 4.657 0.000) 4.950 17.725 ( 8.875 1.224 0.000) 8.959 17.757 ( 8.800 1.848 0.000) 8.992 18.654 ( -10.456 -4.296 0.000) 11.304 18.712 ( -11.522 -2.877 0.000) 11.876 18.977 ( -4.935 0.753 0.000) 4.992 18.993 ( -3.118 0.667 0.000) 3.188 19.776 ( 2.951 0.390 0.000) 2.976 19.809 ( 5.255 0.892 0.000) 5.330 ======================= Grid point 21 (15/63) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 0.059 -9.580 0.000) 9.580 0.890 ( 6.465 -6.078 0.000) 8.873 1.129 ( 7.463 -5.047 0.000) 9.009 1.202 ( 9.064 1.851 0.000) 9.251 1.212 ( 4.389 2.892 0.000) 5.256 1.326 ( -4.586 11.750 0.000) 12.613 1.633 ( -2.538 -3.302 0.000) 4.165 1.750 ( -0.909 1.379 0.000) 1.651 1.788 ( 4.641 -6.825 0.000) 8.254 1.825 ( 4.139 -5.653 0.000) 7.006 1.981 ( -0.115 4.637 0.000) 4.638 1.988 ( 1.939 3.802 0.000) 4.268 2.176 ( 1.103 0.719 0.000) 1.316 2.197 ( 0.411 3.297 0.000) 3.323 2.288 ( -2.432 -3.267 0.000) 4.072 2.370 ( -1.168 6.905 0.000) 7.003 2.394 ( -1.419 2.160 0.000) 2.584 2.497 ( -0.311 5.403 0.000) 5.412 2.736 ( -4.820 1.273 0.000) 4.985 2.848 ( -7.143 2.019 0.000) 7.423 2.863 ( 8.798 -2.425 0.000) 9.126 3.001 ( 10.579 -4.730 0.000) 11.588 3.883 ( -5.716 -0.194 0.000) 5.719 3.927 ( -4.945 0.844 0.000) 5.016 4.153 ( 7.800 -1.686 0.000) 7.980 4.197 ( 7.032 -0.854 0.000) 7.084 4.276 ( 1.232 1.121 0.000) 1.666 4.361 ( 0.758 2.524 0.000) 2.636 4.775 ( 0.800 -0.736 0.000) 1.087 4.830 ( -7.101 1.453 0.000) 7.248 4.946 ( 1.513 -0.018 0.000) 1.513 4.982 ( -6.155 1.448 0.000) 6.323 5.054 ( -0.027 -2.947 0.000) 2.947 5.160 ( 1.460 -0.887 0.000) 1.708 6.624 ( 0.805 1.318 0.000) 1.544 6.674 ( 3.110 1.230 0.000) 3.344 6.959 ( -2.367 0.422 0.000) 2.405 6.964 ( -0.933 -0.283 0.000) 0.975 8.133 ( 0.140 -0.425 0.000) 0.447 8.179 ( 0.242 0.784 0.000) 0.820 8.212 ( -0.429 -0.316 0.000) 0.532 8.237 ( -0.277 0.440 0.000) 0.520 16.106 ( -2.070 -2.358 0.000) 3.137 16.114 ( -1.237 -2.832 0.000) 3.090 16.992 ( 1.995 2.201 0.000) 2.970 17.158 ( 1.237 6.200 0.000) 6.323 17.762 ( 5.012 3.959 0.000) 6.387 17.784 ( 5.029 4.450 0.000) 6.715 18.663 ( -6.110 -8.424 0.000) 10.406 18.677 ( -7.418 -6.167 0.000) 9.647 18.924 ( -2.965 0.026 0.000) 2.965 18.956 ( -1.908 0.101 0.000) 1.911 19.803 ( 2.732 0.335 0.000) 2.753 19.824 ( 3.023 3.184 0.000) 4.391 ======================= Grid point 22 (16/63) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.134 -5.462 0.000) 5.464 0.966 ( 0.162 -0.415 0.000) 0.446 1.067 ( -2.440 11.802 0.000) 12.051 1.209 ( 0.921 -1.274 0.000) 1.572 1.264 ( 3.348 -0.336 0.000) 3.365 1.375 ( 11.732 -6.551 0.000) 13.437 1.674 ( -4.799 -6.623 0.000) 8.179 1.752 ( 0.997 -1.693 0.000) 1.965 1.877 ( 5.898 4.322 0.000) 7.312 1.897 ( 1.028 1.965 0.000) 2.217 1.945 ( -1.376 -4.464 0.000) 4.671 1.987 ( 4.768 0.733 0.000) 4.824 2.116 ( -1.996 4.393 0.000) 4.825 2.157 ( 0.224 9.801 0.000) 9.803 2.204 ( -2.947 0.234 0.000) 2.957 2.284 ( -3.953 -0.765 0.000) 4.027 2.384 ( -2.423 0.515 0.000) 2.477 2.433 ( 2.787 3.525 0.000) 4.494 2.568 ( -7.411 9.398 0.000) 11.968 2.664 ( -5.094 10.447 0.000) 11.623 2.959 ( 3.624 0.058 0.000) 3.624 3.199 ( 6.299 -5.610 0.000) 8.435 3.896 ( -1.013 -5.991 0.000) 6.075 3.901 ( -1.477 -2.455 0.000) 2.865 4.218 ( 3.467 3.048 0.000) 4.616 4.246 ( 2.824 2.086 0.000) 3.511 4.255 ( 0.594 2.449 0.000) 2.520 4.326 ( 0.301 1.276 0.000) 1.311 4.753 ( -4.026 -0.217 0.000) 4.032 4.782 ( -0.669 -0.310 0.000) 0.737 4.921 ( -2.799 -0.253 0.000) 2.810 4.950 ( 0.185 0.510 0.000) 0.543 5.124 ( 1.052 -4.418 0.000) 4.541 5.195 ( 1.553 -1.173 0.000) 1.946 6.597 ( -0.166 2.325 0.000) 2.331 6.668 ( 1.119 2.338 0.000) 2.592 6.941 ( -0.943 -0.682 0.000) 1.164 6.971 ( -0.118 -1.216 0.000) 1.221 8.145 ( 0.215 -0.853 0.000) 0.880 8.170 ( 0.298 0.822 0.000) 0.875 8.214 ( -0.315 -0.478 0.000) 0.572 8.225 ( -0.240 0.570 0.000) 0.619 16.134 ( -0.855 -3.064 0.000) 3.181 16.159 ( -0.398 -3.697 0.000) 3.719 16.958 ( 0.037 3.240 0.000) 3.240 17.061 ( 0.251 6.592 0.000) 6.596 17.710 ( 1.617 6.808 0.000) 6.997 17.728 ( 1.716 7.023 0.000) 7.230 18.748 ( -2.651 -9.358 0.000) 9.726 18.790 ( -1.553 -12.238 0.000) 12.336 18.915 ( -0.916 -1.609 0.000) 1.852 18.953 ( -0.690 -1.583 0.000) 1.727 19.773 ( 0.955 5.688 0.000) 5.768 19.819 ( 1.611 0.952 0.000) 1.872 ======================= Grid point 23 (17/63) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -0.000 14.954 0.000) 14.954 0.954 ( -0.000 1.671 0.000) 1.671 1.076 ( 0.000 -4.620 0.000) 4.620 1.221 ( -0.000 1.389 0.000) 1.389 1.284 ( -0.000 0.131 0.000) 0.131 1.514 ( -0.000 0.708 0.000) 0.708 1.749 ( 0.000 -5.755 0.000) 5.755 1.764 ( -0.000 13.502 0.000) 13.502 1.783 ( -0.000 1.939 0.000) 1.939 1.852 ( -0.000 4.366 0.000) 4.366 1.965 ( -0.000 3.251 0.000) 3.251 2.019 ( -0.000 6.400 0.000) 6.400 2.059 ( 0.000 -4.964 0.000) 4.964 2.070 ( 0.000 -4.260 0.000) 4.260 2.133 ( -0.000 13.858 0.000) 13.858 2.237 ( -0.000 8.876 0.000) 8.876 2.309 ( 0.000 -2.559 0.000) 2.559 2.316 ( -0.000 1.555 0.000) 1.555 2.499 ( 0.000 -4.439 0.000) 4.439 2.546 ( 0.000 -0.273 0.000) 0.273 2.953 ( -0.000 2.591 0.000) 2.591 3.296 ( 0.000 -2.211 0.000) 2.211 3.952 ( 0.000 -3.642 0.000) 3.642 4.013 ( 0.000 -7.462 0.000) 7.462 4.139 ( -0.000 7.054 0.000) 7.054 4.183 ( -0.000 5.596 0.000) 5.596 4.234 ( -0.000 1.606 0.000) 1.606 4.325 ( -0.000 0.432 0.000) 0.432 4.745 ( 0.000 -1.000 0.000) 1.000 4.784 ( 0.000 -0.811 0.000) 0.811 4.923 ( 0.000 -1.558 0.000) 1.558 4.944 ( 0.000 -0.030 0.000) 0.030 5.205 ( 0.000 -4.547 0.000) 4.547 5.223 ( 0.000 -0.992 0.000) 0.992 6.554 ( -0.000 2.553 0.000) 2.553 6.632 ( -0.000 2.530 0.000) 2.530 6.956 ( 0.000 -1.580 0.000) 1.580 6.996 ( 0.000 -1.774 0.000) 1.774 8.158 ( -0.000 0.829 0.000) 0.829 8.164 ( 0.000 -1.305 0.000) 1.305 8.214 ( -0.000 0.592 0.000) 0.592 8.222 ( 0.000 -0.734 0.000) 0.734 16.183 ( 0.000 -3.418 0.000) 3.418 16.222 ( 0.000 -4.144 0.000) 4.144 16.901 ( -0.000 3.199 0.000) 3.199 16.960 ( -0.000 5.747 0.000) 5.747 17.588 ( -0.000 8.687 0.000) 8.687 17.605 ( -0.000 8.688 0.000) 8.688 18.906 ( 0.000 -11.046 0.000) 11.046 18.950 ( 0.000 -3.012 0.000) 3.012 18.989 ( 0.000 -3.246 0.000) 3.246 19.006 ( 0.000 -14.333 0.000) 14.333 19.668 ( -0.000 7.576 0.000) 7.576 19.804 ( -0.000 2.044 0.000) 2.044 ======================= Grid point 28 (18/63) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -0.738 0.000 0.000) 0.738 0.746 ( 10.950 -0.000 0.000) 10.950 1.057 ( 9.068 -0.000 0.000) 9.068 1.318 ( 7.111 -0.000 0.000) 7.111 1.364 ( 1.095 -0.000 0.000) 1.095 1.498 ( -3.288 0.000 0.000) 3.288 1.544 ( 6.192 -0.000 0.000) 6.192 1.567 ( -8.159 0.000 0.000) 8.159 1.646 ( 10.258 -0.000 0.000) 10.258 1.911 ( 3.628 -0.000 0.000) 3.628 1.998 ( -0.634 0.000 0.000) 0.634 2.128 ( 15.470 -0.000 0.000) 15.470 2.180 ( -8.545 0.000 0.000) 8.545 2.234 ( -6.214 0.000 0.000) 6.214 2.285 ( 4.146 -0.000 0.000) 4.146 2.366 ( 0.214 -0.000 0.000) 0.214 2.529 ( 2.469 -0.000 0.000) 2.469 2.550 ( 2.351 -0.000 0.000) 2.351 2.763 ( -5.138 0.000 0.000) 5.138 2.783 ( -10.288 0.000 0.000) 10.288 2.850 ( 8.107 -0.000 0.000) 8.107 2.912 ( 8.050 -0.000 0.000) 8.050 3.905 ( -8.076 0.000 0.000) 8.076 3.951 ( -5.685 0.000 0.000) 5.685 4.116 ( 10.657 -0.000 0.000) 10.657 4.176 ( 8.497 -0.000 0.000) 8.497 4.288 ( 2.773 -0.000 0.000) 2.773 4.404 ( 0.337 -0.000 0.000) 0.337 4.765 ( 2.633 -0.000 0.000) 2.633 4.893 ( -9.062 0.000 0.000) 9.062 4.915 ( 2.149 -0.000 0.000) 2.149 5.004 ( -0.405 0.000 0.000) 0.405 5.018 ( -8.139 0.000 0.000) 8.139 5.135 ( 0.780 -0.000 0.000) 0.780 6.646 ( 1.888 -0.000 0.000) 1.888 6.695 ( 4.202 -0.000 0.000) 4.202 6.963 ( -1.761 0.000 0.000) 1.761 6.970 ( -3.122 0.000 0.000) 3.122 8.127 ( 0.039 -0.000 0.000) 0.039 8.199 ( 0.148 -0.000 0.000) 0.148 8.202 ( -0.489 0.000 0.000) 0.489 8.244 ( -0.234 0.000 0.000) 0.234 16.063 ( -2.139 0.000 0.000) 2.139 16.064 ( -1.292 0.000 0.000) 1.292 17.034 ( 3.450 -0.000 0.000) 3.450 17.281 ( 0.748 -0.000 0.000) 0.748 17.825 ( 6.532 -0.000 0.000) 6.532 17.860 ( 6.221 -0.000 0.000) 6.221 18.511 ( -7.964 0.000 0.000) 7.964 18.570 ( -8.940 0.000 0.000) 8.940 18.930 ( -4.166 0.000 0.000) 4.166 18.966 ( -2.552 0.000 0.000) 2.552 19.805 ( 2.093 -0.000 0.000) 2.093 19.874 ( 4.355 -0.000 0.000) 4.355 ======================= Grid point 29 (19/63) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -0.253 -7.015 0.000) 7.019 0.880 ( 5.556 -3.530 0.000) 6.582 1.174 ( 9.335 -1.417 0.000) 9.442 1.311 ( 1.807 4.442 0.000) 4.796 1.343 ( 5.344 4.072 0.000) 6.719 1.424 ( -2.838 4.865 0.000) 5.632 1.483 ( -10.606 -3.299 0.000) 11.107 1.684 ( 2.189 -8.322 0.000) 8.605 1.784 ( 4.027 -5.079 0.000) 6.482 1.828 ( 0.197 9.283 0.000) 9.285 2.008 ( 0.152 -1.537 0.000) 1.545 2.128 ( -0.499 6.504 0.000) 6.523 2.142 ( -5.473 -3.265 0.000) 6.373 2.239 ( 6.974 2.493 0.000) 7.406 2.326 ( 4.348 2.586 0.000) 5.059 2.363 ( 0.689 1.449 0.000) 1.604 2.504 ( -1.561 6.312 0.000) 6.502 2.579 ( 3.107 1.319 0.000) 3.375 2.685 ( -5.500 0.499 0.000) 5.523 2.736 ( -5.087 -6.197 0.000) 8.018 2.939 ( 6.104 -0.530 0.000) 6.126 3.026 ( 5.991 -3.727 0.000) 7.055 3.817 ( -5.467 0.563 0.000) 5.496 3.885 ( -4.090 0.927 0.000) 4.194 4.236 ( 9.063 -0.434 0.000) 9.073 4.239 ( 2.065 -0.655 0.000) 2.167 4.337 ( 5.898 1.194 0.000) 6.018 4.383 ( -2.480 1.200 0.000) 2.755 4.779 ( -6.527 1.702 0.000) 6.745 4.786 ( 1.181 0.254 0.000) 1.208 4.934 ( -4.972 0.652 0.000) 5.014 4.960 ( 2.094 -1.240 0.000) 2.434 5.003 ( -1.446 -1.639 0.000) 2.185 5.152 ( 0.486 -1.132 0.000) 1.232 6.655 ( 0.927 1.033 0.000) 1.388 6.728 ( 2.742 1.078 0.000) 2.947 6.936 ( -2.224 0.115 0.000) 2.227 6.948 ( -0.912 -0.273 0.000) 0.952 8.129 ( 0.048 -0.213 0.000) 0.219 8.192 ( 0.113 0.492 0.000) 0.505 8.203 ( -0.256 -0.230 0.000) 0.344 8.240 ( -0.129 0.274 0.000) 0.303 16.057 ( -1.009 -1.348 0.000) 1.684 16.067 ( -0.557 -1.601 0.000) 1.695 17.049 ( 1.644 1.797 0.000) 2.436 17.254 ( 0.496 4.000 0.000) 4.031 17.862 ( 3.119 2.321 0.000) 3.888 17.890 ( 2.987 2.661 0.000) 4.001 18.487 ( -4.020 -5.385 0.000) 6.720 18.523 ( -4.620 -3.815 0.000) 5.991 18.893 ( -2.108 -0.080 0.000) 2.110 18.941 ( -1.291 0.232 0.000) 1.312 19.826 ( 1.286 -0.153 0.000) 1.295 19.896 ( 2.167 1.876 0.000) 2.867 ======================= Grid point 30 (20/63) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 -10.215 0.000) 10.215 0.952 ( 0.000 -1.852 0.000) 1.852 1.212 ( -0.000 1.228 0.000) 1.228 1.267 ( -0.000 11.587 0.000) 11.587 1.317 ( -0.000 3.778 0.000) 3.778 1.380 ( 0.000 -4.255 0.000) 4.255 1.474 ( 0.000 -7.909 0.000) 7.909 1.727 ( -0.000 1.504 0.000) 1.504 1.827 ( 0.000 -7.666 0.000) 7.666 1.877 ( 0.000 -3.676 0.000) 3.676 2.018 ( -0.000 6.907 0.000) 6.907 2.041 ( 0.000 -0.731 0.000) 0.731 2.136 ( -0.000 0.191 0.000) 0.191 2.219 ( -0.000 3.810 0.000) 3.810 2.289 ( -0.000 3.486 0.000) 3.486 2.347 ( -0.000 10.567 0.000) 10.567 2.360 ( 0.000 -1.087 0.000) 1.087 2.526 ( -0.000 5.914 0.000) 5.914 2.642 ( -0.000 3.139 0.000) 3.139 2.753 ( -0.000 2.506 0.000) 2.506 2.984 ( 0.000 -0.243 0.000) 0.243 3.144 ( 0.000 -5.707 0.000) 5.707 3.803 ( 0.000 -3.201 0.000) 3.201 3.856 ( 0.000 -0.847 0.000) 0.847 4.257 ( 0.000 -0.286 0.000) 0.286 4.309 ( -0.000 3.305 0.000) 3.305 4.319 ( 0.000 -0.595 0.000) 0.595 4.335 ( -0.000 3.449 0.000) 3.449 4.724 ( -0.000 0.243 0.000) 0.243 4.784 ( -0.000 0.536 0.000) 0.536 4.899 ( -0.000 0.073 0.000) 0.073 4.966 ( -0.000 0.981 0.000) 0.981 5.054 ( 0.000 -4.587 0.000) 4.587 5.179 ( 0.000 -1.637 0.000) 1.637 6.634 ( -0.000 2.070 0.000) 2.070 6.715 ( -0.000 2.258 0.000) 2.258 6.926 ( 0.000 -0.368 0.000) 0.368 6.953 ( 0.000 -0.838 0.000) 0.838 8.135 ( 0.000 -0.523 0.000) 0.523 8.184 ( -0.000 0.680 0.000) 0.680 8.205 ( 0.000 -0.304 0.000) 0.304 8.233 ( -0.000 0.501 0.000) 0.501 16.083 ( 0.000 -2.446 0.000) 2.446 16.101 ( 0.000 -2.920 0.000) 2.920 17.015 ( -0.000 3.269 0.000) 3.269 17.171 ( -0.000 6.319 0.000) 6.319 17.819 ( -0.000 4.968 0.000) 4.968 17.841 ( -0.000 5.311 0.000) 5.311 18.591 ( 0.000 -7.440 0.000) 7.440 18.592 ( 0.000 -10.023 0.000) 10.023 18.889 ( 0.000 -0.807 0.000) 0.807 18.934 ( 0.000 -0.347 0.000) 0.347 19.835 ( -0.000 0.065 0.000) 0.065 19.860 ( -0.000 4.020 0.000) 4.020 ======================= Grid point 39 (21/63) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.000 -0.000 0.000) 0.000 0.886 ( 0.000 -0.000 0.000) 0.000 1.248 ( 0.000 -0.000 0.000) 0.000 1.355 ( 0.000 -0.000 0.000) 0.000 1.377 ( -0.000 0.000 0.000) 0.000 1.402 ( 0.000 -0.000 0.000) 0.000 1.457 ( 0.000 -0.000 0.000) 0.000 1.614 ( 0.000 -0.000 0.000) 0.000 1.759 ( 0.000 -0.000 0.000) 0.000 1.969 ( 0.000 -0.000 0.000) 0.000 1.993 ( 0.000 -0.000 0.000) 0.000 2.032 ( -0.000 0.000 0.000) 0.000 2.164 ( 0.000 -0.000 0.000) 0.000 2.286 ( 0.000 -0.000 0.000) 0.000 2.390 ( 0.000 -0.000 0.000) 0.000 2.513 ( 0.000 -0.000 0.000) 0.000 2.537 ( 0.000 -0.000 0.000) 0.000 2.563 ( 0.000 -0.000 0.000) 0.000 2.578 ( 0.000 -0.000 0.000) 0.000 2.669 ( 0.000 -0.000 0.000) 0.000 2.970 ( 0.000 -0.000 0.000) 0.000 3.025 ( 0.000 -0.000 0.000) 0.000 3.791 ( 0.000 -0.000 0.000) 0.000 3.871 ( 0.000 -0.000 0.000) 0.000 4.242 ( 0.000 -0.000 0.000) 0.000 4.305 ( -0.000 0.000 0.000) 0.000 4.360 ( 0.000 -0.000 0.000) 0.000 4.393 ( 0.000 -0.000 0.000) 0.000 4.750 ( 0.000 -0.000 0.000) 0.000 4.797 ( 0.000 -0.000 0.000) 0.000 4.908 ( -0.000 0.000 0.000) 0.000 4.954 ( -0.000 0.000 0.000) 0.000 4.985 ( 0.000 -0.000 0.000) 0.000 5.143 ( 0.000 -0.000 0.000) 0.000 6.670 ( 0.000 -0.000 0.000) 0.000 6.755 ( 0.000 -0.000 0.000) 0.000 6.922 ( -0.000 0.000 0.000) 0.000 6.940 ( 0.000 -0.000 0.000) 0.000 8.127 ( 0.000 -0.000 0.000) 0.000 8.196 ( 0.000 -0.000 0.000) 0.000 8.201 ( -0.000 0.000 0.000) 0.000 8.242 ( 0.000 -0.000 0.000) 0.000 16.041 ( 0.000 -0.000 0.000) 0.000 16.051 ( 0.000 -0.000 0.000) 0.000 17.075 ( 0.000 -0.000 0.000) 0.000 17.290 ( 0.000 -0.000 0.000) 0.000 17.899 ( 0.000 -0.000 0.000) 0.000 17.930 ( 0.000 -0.000 0.000) 0.000 18.418 ( 0.000 -0.000 0.000) 0.000 18.465 ( 0.000 -0.000 0.000) 0.000 18.880 ( 0.000 -0.000 0.000) 0.000 18.935 ( 0.000 -0.000 0.000) 0.000 19.831 ( 0.000 -0.000 0.000) 0.000 19.925 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 69 (22/63) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.178 ( 0.000 0.000 8.738) 8.738 0.225 ( 0.000 0.000 11.122) 11.122 0.508 ( 0.000 0.000 12.416) 12.416 0.532 ( 0.000 0.000 7.345) 7.345 0.652 ( 0.000 0.000 3.948) 3.948 0.733 ( 0.000 0.000 -4.914) 4.914 0.985 ( 0.000 0.000 5.301) 5.301 1.236 ( 0.000 0.000 0.381) 0.381 1.279 ( 0.000 0.000 -0.569) 0.569 1.645 ( 0.000 0.000 -2.442) 2.442 1.926 ( 0.000 0.000 -3.117) 3.117 1.928 ( 0.000 0.000 -1.139) 1.139 2.456 ( 0.000 0.000 1.208) 1.208 2.461 ( 0.000 0.000 1.102) 1.102 2.476 ( 0.000 0.000 1.359) 1.359 2.483 ( 0.000 0.000 -1.123) 1.123 2.521 ( 0.000 0.000 2.627) 2.627 2.578 ( 0.000 0.000 -0.972) 0.972 2.623 ( 0.000 0.000 -1.598) 1.598 2.630 ( 0.000 0.000 5.805) 5.805 2.898 ( 0.000 0.000 -3.765) 3.765 3.003 ( 0.000 0.000 -2.412) 2.412 3.742 ( 0.000 0.000 1.365) 1.365 3.888 ( 0.000 0.000 -2.015) 2.015 4.076 ( 0.000 0.000 1.533) 1.533 4.169 ( 0.000 0.000 0.709) 0.709 4.188 ( 0.000 0.000 -1.087) 1.087 4.239 ( 0.000 0.000 -0.867) 0.867 4.779 ( 0.000 0.000 1.215) 1.215 4.872 ( 0.000 0.000 0.872) 0.872 4.896 ( 0.000 0.000 -1.544) 1.544 4.986 ( 0.000 0.000 -1.880) 1.880 5.257 ( 0.000 0.000 1.191) 1.191 5.373 ( 0.000 0.000 -1.535) 1.535 6.464 ( 0.000 0.000 0.811) 0.811 6.534 ( 0.000 0.000 -0.847) 0.847 7.051 ( 0.000 0.000 0.076) 0.076 7.080 ( 0.000 0.000 -0.594) 0.594 8.134 ( 0.000 0.000 0.583) 0.583 8.187 ( 0.000 0.000 -0.640) 0.640 8.243 ( 0.000 0.000 0.244) 0.244 8.263 ( 0.000 0.000 -0.203) 0.203 16.330 ( 0.000 0.000 0.407) 0.407 16.387 ( 0.000 0.000 -0.911) 0.911 16.791 ( 0.000 0.000 0.118) 0.118 16.804 ( 0.000 0.000 -0.179) 0.179 17.167 ( 0.000 0.000 1.071) 1.071 17.217 ( 0.000 0.000 -0.123) 0.123 19.129 ( 0.000 0.000 -0.533) 0.533 19.180 ( 0.000 0.000 -1.867) 1.867 19.307 ( 0.000 0.000 0.744) 0.744 19.329 ( 0.000 0.000 0.124) 0.124 19.387 ( 0.000 0.000 0.997) 0.997 19.582 ( 0.000 0.000 -3.585) 3.585 ======================= Grid point 70 (23/63) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 2.908 -17.365 5.375) 18.409 0.492 ( 1.025 -6.065 15.043) 16.252 0.690 ( 1.635 -9.894 1.619) 10.158 0.751 ( -0.165 -15.097 0.053) 15.098 0.826 ( 17.079 -25.249 4.229) 30.774 0.915 ( 3.081 -8.705 5.427) 10.711 1.015 ( 11.566 -14.954 2.362) 19.052 1.293 ( 6.563 -2.399 0.593) 7.013 1.409 ( 15.441 2.985 -3.228) 16.054 1.684 ( 0.961 -2.888 -2.960) 4.245 1.812 ( -1.970 4.439 1.293) 5.026 1.918 ( -3.584 1.768 -3.298) 5.182 2.341 ( -2.844 9.228 3.460) 10.257 2.405 ( -0.817 3.945 1.361) 4.253 2.433 ( -2.398 5.524 0.219) 6.026 2.444 ( -0.974 4.798 0.721) 4.949 2.492 ( 1.053 2.694 0.594) 2.952 2.586 ( -2.051 -0.836 -0.136) 2.219 2.670 ( -1.094 -3.313 -6.409) 7.297 2.738 ( 3.136 0.917 -1.609) 3.642 2.822 ( 1.377 2.054 0.190) 2.480 3.088 ( -1.241 -6.681 -2.997) 7.427 3.797 ( 1.938 -4.553 0.977) 5.044 3.902 ( -2.137 -3.361 -1.304) 4.191 4.076 ( 1.326 0.978 1.245) 2.065 4.171 ( -1.245 0.807 -1.806) 2.337 4.195 ( 3.362 -0.482 0.410) 3.421 4.253 ( -0.029 -1.125 -0.824) 1.395 4.759 ( -2.457 -0.348 1.593) 2.949 4.865 ( 0.147 0.539 -0.024) 0.560 4.938 ( 0.039 -1.986 -2.590) 3.263 4.997 ( 2.779 0.971 -1.701) 3.400 5.239 ( -2.109 0.691 1.119) 2.486 5.350 ( -2.192 1.476 -1.370) 2.976 6.485 ( 2.249 -0.501 0.314) 2.325 6.544 ( 0.725 -0.689 -0.810) 1.287 7.039 ( -0.492 1.033 0.090) 1.148 7.069 ( -0.543 0.952 -0.596) 1.247 8.136 ( -0.042 -0.227 0.585) 0.629 8.188 ( -0.047 -0.117 -0.618) 0.631 8.235 ( -0.240 0.805 0.264) 0.881 8.257 ( -0.172 0.536 -0.253) 0.617 16.296 ( -3.799 0.874 0.417) 3.920 16.347 ( -4.431 1.128 -0.740) 4.632 16.811 ( 2.083 -0.946 0.233) 2.300 16.878 ( 10.486 2.199 -3.328) 11.219 17.251 ( 7.029 -4.190 0.209) 8.186 17.285 ( 6.786 -2.893 0.139) 7.378 19.099 ( -2.070 2.115 -0.379) 2.983 19.150 ( -2.156 2.119 -1.641) 3.440 19.246 ( -10.826 -1.992 -0.455) 11.017 19.293 ( -10.053 -0.938 0.093) 10.097 19.520 ( 6.028 -5.117 -3.776) 8.762 19.580 ( 5.504 2.955 -2.583) 6.760 ======================= Grid point 71 (24/63) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 4.591 -6.448 12.214) 14.555 0.767 ( -0.648 -16.438 2.102) 16.584 0.833 ( 0.701 -9.351 1.944) 9.577 0.985 ( -1.558 -14.908 -1.982) 15.120 1.049 ( 1.052 -6.304 7.021) 9.495 1.355 ( 7.516 -5.793 0.307) 9.495 1.428 ( 11.696 -9.360 0.544) 14.991 1.458 ( 6.898 -7.453 -1.737) 10.303 1.580 ( 11.136 -12.839 1.474) 17.060 1.760 ( 4.768 -6.385 0.791) 8.008 1.800 ( -3.390 0.881 -0.337) 3.518 1.866 ( 6.545 -4.871 -4.444) 9.291 2.151 ( -4.689 7.391 4.285) 9.745 2.296 ( -1.497 7.479 0.020) 7.627 2.312 ( 0.706 7.795 0.054) 7.827 2.361 ( 1.532 4.468 1.895) 5.090 2.403 ( -2.599 6.894 -0.540) 7.387 2.577 ( -0.603 1.101 -2.029) 2.385 2.629 ( 1.509 5.063 -3.119) 6.135 2.689 ( 0.747 4.224 -1.933) 4.705 2.873 ( 1.097 -2.294 3.156) 4.053 3.147 ( -4.554 -4.121 -3.009) 6.840 3.913 ( 2.122 -6.158 0.440) 6.528 3.945 ( -1.631 -3.866 -0.242) 4.203 4.072 ( 0.882 0.784 0.806) 1.429 4.130 ( -2.243 1.822 -1.174) 3.119 4.241 ( 3.125 -0.038 -0.026) 3.126 4.266 ( -0.523 -0.701 -0.580) 1.049 4.750 ( -1.067 -1.398 1.229) 2.145 4.860 ( 1.247 0.954 -0.664) 1.705 4.955 ( 0.849 0.095 -1.476) 1.705 5.007 ( 2.881 1.721 -1.253) 3.582 5.190 ( -4.215 0.820 0.853) 4.378 5.278 ( -4.063 2.855 -1.038) 5.073 6.525 ( 2.630 -0.923 0.228) 2.797 6.569 ( 1.033 -1.094 -0.693) 1.657 7.010 ( -0.713 1.540 0.092) 1.700 7.039 ( -0.989 1.542 -0.581) 1.922 8.140 ( -0.149 -0.378 0.571) 0.701 8.185 ( -0.469 0.290 -0.374) 0.666 8.219 ( 0.113 0.671 0.108) 0.689 8.244 ( -0.143 0.738 -0.357) 0.832 16.240 ( -3.511 0.456 0.373) 3.560 16.277 ( -4.459 0.819 -0.463) 4.557 16.862 ( 2.919 -1.603 0.368) 3.350 16.938 ( 7.398 2.551 -2.035) 8.086 17.413 ( 7.863 -4.353 -0.070) 8.988 17.428 ( 7.682 -3.608 0.152) 8.488 19.022 ( -4.109 2.700 -0.085) 4.917 19.073 ( -3.275 3.242 -1.251) 4.775 19.127 ( -8.026 2.111 -0.390) 8.308 19.176 ( -11.392 0.452 -0.734) 11.425 19.590 ( 6.550 1.388 -0.745) 6.737 19.655 ( 2.619 -3.143 -2.731) 4.919 ======================= Grid point 72 (25/63) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 6.751 -8.831 5.861) 12.567 0.907 ( -0.350 -5.767 1.030) 5.869 1.056 ( -0.556 -12.769 1.120) 12.830 1.111 ( 0.111 -0.925 5.173) 5.256 1.168 ( -1.767 -8.829 -1.606) 9.146 1.349 ( -1.759 6.837 0.659) 7.090 1.459 ( 3.137 0.206 2.499) 4.016 1.653 ( -4.485 5.899 0.283) 7.416 1.762 ( 4.309 -9.046 -0.904) 10.061 1.789 ( 3.285 -8.745 0.044) 9.342 1.981 ( -0.345 3.491 1.019) 3.654 2.068 ( 4.695 -6.617 -0.343) 8.121 2.111 ( -0.062 0.169 0.505) 0.536 2.162 ( -2.516 5.474 -0.036) 6.025 2.254 ( 0.902 3.465 1.425) 3.854 2.313 ( 8.366 -6.786 -0.480) 10.783 2.369 ( 4.262 -1.565 0.187) 4.544 2.482 ( -2.456 6.604 -2.978) 7.650 2.646 ( 8.713 0.552 -0.386) 8.739 2.656 ( 5.768 2.310 -0.134) 6.215 2.884 ( -3.526 -0.504 2.588) 4.403 3.104 ( -8.672 0.865 -2.389) 9.036 3.948 ( -1.445 1.080 0.034) 1.805 3.980 ( -1.414 0.899 -0.845) 1.877 4.104 ( 0.861 -3.597 0.611) 3.749 4.111 ( 0.404 -2.894 0.472) 2.960 4.255 ( 1.182 1.218 -0.111) 1.701 4.260 ( -0.931 0.511 -0.237) 1.088 4.785 ( 1.121 -2.556 0.659) 2.867 4.861 ( 1.698 1.347 -0.599) 2.249 4.966 ( 1.457 -0.122 -1.149) 1.860 5.007 ( 2.404 1.967 -1.280) 3.360 5.128 ( -4.469 0.262 0.475) 4.502 5.178 ( -4.455 3.028 -0.617) 5.421 6.569 ( 2.299 -0.896 0.051) 2.468 6.595 ( 0.405 -0.826 -0.512) 1.053 6.981 ( -0.331 1.031 -0.008) 1.083 7.002 ( -1.100 1.404 -0.481) 1.847 8.145 ( -0.184 -0.493 0.488) 0.718 8.169 ( -0.480 0.827 0.088) 0.960 8.218 ( 0.281 -0.071 -0.254) 0.385 8.232 ( -0.029 0.599 -0.414) 0.729 16.209 ( -1.532 -0.063 0.251) 1.553 16.228 ( -2.605 0.352 -0.187) 2.635 16.920 ( 1.933 -1.897 0.219) 2.717 16.965 ( 4.025 2.056 -0.960) 4.620 17.543 ( 4.567 -2.572 -0.047) 5.242 17.548 ( 4.648 -2.137 0.046) 5.116 18.939 ( -3.614 1.354 -0.054) 3.859 18.982 ( -3.784 2.797 -1.003) 4.811 19.028 ( -2.777 2.270 -0.347) 3.604 19.050 ( -6.445 1.567 -0.740) 6.674 19.651 ( 4.417 -0.865 -0.101) 4.502 19.706 ( 0.472 -1.088 -1.528) 1.934 ======================= Grid point 73 (26/63) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 1.581 -1.228 0.093) 2.004 0.956 ( -1.581 1.228 0.093) 2.004 1.132 ( -2.761 -1.969 4.201) 5.399 1.132 ( 2.761 1.969 4.201) 5.399 1.235 ( 0.101 -3.441 0.855) 3.547 1.235 ( -0.101 3.441 0.855) 3.547 1.520 ( 2.090 -4.717 1.684) 5.427 1.520 ( -2.090 4.717 1.684) 5.427 1.905 ( 0.984 -4.654 -0.572) 4.791 1.905 ( -0.984 4.654 -0.572) 4.791 1.983 ( 2.020 -8.686 -0.027) 8.918 1.983 ( -2.020 8.686 -0.027) 8.918 2.081 ( -0.291 -0.624 0.242) 0.730 2.081 ( 0.291 0.624 0.242) 0.730 2.341 ( 1.515 -6.258 -0.513) 6.459 2.341 ( -1.515 6.258 -0.513) 6.459 2.444 ( -0.311 -0.380 0.031) 0.492 2.444 ( 0.311 0.380 0.031) 0.492 2.729 ( 0.468 -0.747 0.583) 1.057 2.729 ( -0.468 0.747 0.583) 1.057 2.924 ( 9.920 -5.818 -0.599) 11.516 2.924 ( -9.920 5.818 -0.599) 11.516 3.933 ( 0.584 -0.969 -0.421) 1.207 3.933 ( -0.584 0.969 -0.421) 1.207 4.157 ( 0.025 -0.313 0.560) 0.642 4.157 ( -0.025 0.313 0.560) 0.642 4.242 ( -0.731 -0.642 -0.095) 0.978 4.242 ( 0.731 0.642 -0.095) 0.978 4.839 ( 0.144 -2.545 0.054) 2.549 4.839 ( -0.144 2.545 0.054) 2.549 4.993 ( -0.704 -1.769 -1.456) 2.396 4.993 ( 0.704 1.769 -1.456) 2.396 5.107 ( 0.207 -1.383 0.054) 1.400 5.107 ( -0.207 1.383 0.054) 1.400 6.598 ( -1.068 0.123 -0.234) 1.100 6.598 ( 1.068 -0.123 -0.234) 1.100 6.976 ( 0.559 -0.333 -0.249) 0.697 6.976 ( -0.559 0.333 -0.249) 0.697 8.153 ( 0.066 -0.690 0.329) 0.768 8.153 ( -0.066 0.690 0.329) 0.768 8.224 ( 0.094 -0.368 -0.382) 0.539 8.224 ( -0.094 0.368 -0.382) 0.539 16.206 ( -0.555 0.214 0.062) 0.598 16.206 ( 0.555 -0.214 0.062) 0.598 16.959 ( -0.677 -1.922 -0.246) 2.052 16.959 ( 0.677 1.922 -0.246) 2.052 17.591 ( -0.194 -0.220 -0.011) 0.293 17.591 ( 0.194 0.220 -0.011) 0.293 18.918 ( 0.837 -1.013 -0.530) 1.417 18.918 ( -0.837 1.013 -0.530) 1.417 18.997 ( -1.249 -0.379 -0.436) 1.376 18.997 ( 1.249 0.379 -0.436) 1.376 19.702 ( -1.650 0.449 -0.580) 1.806 19.702 ( 1.650 -0.449 -0.580) 1.806 ======================= Grid point 79 (27/63) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 3.949 -0.000 13.313) 13.887 0.556 ( 13.019 -0.000 3.182) 13.402 0.701 ( 9.900 -0.000 2.356) 10.176 0.704 ( 11.384 -0.000 2.205) 11.596 0.753 ( 23.885 -0.000 5.618) 24.537 0.963 ( 16.465 -0.000 -3.677) 16.870 0.984 ( 11.097 -0.000 8.620) 14.051 1.380 ( 11.829 -0.000 0.792) 11.855 1.618 ( 9.286 -0.000 -6.930) 11.587 1.665 ( 1.516 -0.000 -1.121) 1.886 1.838 ( -5.975 0.000 -2.795) 6.597 1.875 ( -1.385 0.000 -1.639) 2.146 2.413 ( -3.428 0.000 -1.063) 3.589 2.436 ( -4.864 0.000 0.251) 4.870 2.439 ( -1.913 0.000 -0.137) 1.917 2.469 ( -2.124 0.000 0.589) 2.204 2.483 ( -0.687 0.000 2.334) 2.433 2.565 ( 2.486 -0.000 0.114) 2.489 2.632 ( 3.648 -0.000 -0.872) 3.751 2.777 ( -1.856 0.000 -2.291) 2.948 2.830 ( -0.970 0.000 1.129) 1.489 3.018 ( 0.249 -0.000 -1.877) 1.893 3.801 ( 4.527 -0.000 -0.062) 4.527 3.853 ( -0.975 0.000 -0.730) 1.218 4.102 ( 1.173 -0.000 0.869) 1.460 4.156 ( -2.618 0.000 -0.401) 2.648 4.240 ( 4.814 -0.000 -0.301) 4.824 4.249 ( 0.809 -0.000 -0.421) 0.912 4.724 ( -2.464 0.000 1.463) 2.866 4.853 ( -0.520 0.000 -1.587) 1.670 4.944 ( 2.746 -0.000 0.544) 2.799 5.038 ( 2.737 -0.000 -1.320) 3.038 5.216 ( -3.557 0.000 1.232) 3.764 5.327 ( -4.098 0.000 -1.424) 4.338 6.515 ( 3.112 -0.000 -0.458) 3.145 6.550 ( 1.442 -0.000 -0.692) 1.599 7.039 ( -1.045 0.000 0.058) 1.047 7.067 ( -1.139 0.000 -0.597) 1.286 8.133 ( -0.027 0.000 0.615) 0.616 8.187 ( 0.043 -0.000 -0.626) 0.628 8.236 ( -0.596 0.000 0.266) 0.653 8.258 ( -0.373 0.000 -0.244) 0.446 16.241 ( -6.030 0.000 0.438) 6.046 16.285 ( -7.035 0.000 -0.501) 7.052 16.839 ( 4.021 -0.000 0.674) 4.077 17.054 ( 10.378 -0.000 -10.577) 14.818 17.330 ( 12.236 -0.000 0.866) 12.267 17.374 ( 11.617 -0.000 0.163) 11.618 19.054 ( -12.854 0.000 0.323) 12.858 19.084 ( -5.001 0.000 -1.122) 5.125 19.146 ( -4.166 0.000 -0.918) 4.266 19.148 ( -10.437 0.000 0.455) 10.446 19.572 ( 8.478 -0.000 0.338) 8.485 19.660 ( 4.250 -0.000 -1.782) 4.609 ======================= Grid point 80 (28/63) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 5.181 -4.846 10.189) 12.416 0.661 ( 3.720 -4.885 3.177) 6.914 0.788 ( 14.119 0.957 1.682) 14.251 0.862 ( 8.120 -5.120 2.429) 9.902 1.051 ( 10.450 1.004 4.791) 11.540 1.265 ( 17.721 -18.382 0.248) 25.534 1.355 ( 13.692 -13.712 0.152) 19.378 1.527 ( 10.353 0.132 -1.141) 10.417 1.655 ( 1.456 3.783 2.012) 4.526 1.708 ( 3.277 -4.543 -0.804) 5.659 1.773 ( 0.428 -0.331 -1.493) 1.588 1.888 ( 5.365 -0.758 -4.146) 6.823 2.233 ( -5.473 9.706 1.654) 11.265 2.365 ( -3.288 4.572 0.064) 5.631 2.396 ( -0.963 1.721 0.135) 1.976 2.409 ( -2.223 3.651 0.006) 4.275 2.509 ( -0.442 2.059 -0.371) 2.138 2.558 ( -0.286 1.045 0.423) 1.163 2.672 ( 1.000 0.606 -1.840) 2.180 2.716 ( -1.879 0.207 -1.126) 2.200 2.865 ( 1.091 -1.547 1.596) 2.476 3.036 ( -3.764 -3.043 -1.855) 5.184 3.884 ( 5.968 -2.771 -0.070) 6.580 3.887 ( 2.343 -2.961 -0.049) 3.776 4.092 ( -1.276 1.267 0.540) 1.877 4.117 ( -3.519 0.650 -0.238) 3.587 4.260 ( 0.686 -0.196 -0.053) 0.716 4.288 ( 4.115 0.621 -0.683) 4.217 4.718 ( -0.146 -1.262 1.347) 1.852 4.864 ( 0.264 -1.136 -2.148) 2.444 4.969 ( 1.706 0.329 0.509) 1.811 5.057 ( 1.882 0.865 -1.392) 2.496 5.158 ( -4.774 1.117 1.344) 5.084 5.258 ( -5.822 1.457 -1.219) 6.124 6.552 ( 3.471 -0.110 -0.251) 3.482 6.573 ( 1.826 -0.416 -0.516) 1.943 7.018 ( -1.405 0.812 0.034) 1.623 7.044 ( -1.688 0.853 -0.581) 1.979 8.134 ( -0.038 -0.145 0.633) 0.651 8.187 ( -0.050 0.208 -0.535) 0.576 8.225 ( -0.536 0.339 0.227) 0.674 8.250 ( -0.393 0.377 -0.313) 0.629 16.184 ( -4.954 -0.867 0.373) 5.043 16.214 ( -6.028 -0.646 -0.278) 6.069 16.892 ( 4.647 -0.177 1.010) 4.759 17.094 ( 6.722 4.906 -5.726) 10.101 17.486 ( 11.925 -1.130 0.275) 11.981 17.515 ( 11.876 -0.213 0.087) 11.878 18.930 ( -12.924 -2.303 0.209) 13.130 18.990 ( -12.432 -1.721 -1.034) 12.593 19.068 ( -4.898 0.556 -0.386) 4.944 19.082 ( -4.812 1.498 -0.917) 5.122 19.668 ( 6.423 -0.531 -0.689) 6.482 19.692 ( 4.392 1.237 -0.771) 4.628 ======================= Grid point 81 (29/63) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 7.329 -7.939 4.954) 11.886 0.789 ( 0.412 -7.723 2.388) 8.095 0.960 ( 10.086 -4.242 0.863) 10.976 1.039 ( 4.863 -6.986 0.446) 8.524 1.133 ( 5.880 0.684 5.551) 8.115 1.459 ( -2.341 7.941 0.372) 8.287 1.556 ( 6.339 1.994 1.976) 6.933 1.660 ( 2.997 -6.630 -1.466) 7.422 1.678 ( 7.647 -8.947 -0.880) 11.803 1.750 ( 0.540 2.585 -0.811) 2.763 1.958 ( 6.989 -10.955 0.625) 13.009 2.026 ( -2.580 4.203 1.467) 5.145 2.088 ( 6.353 -4.411 -0.175) 7.736 2.218 ( -4.841 5.941 -0.811) 7.707 2.340 ( -0.007 1.604 -0.275) 1.627 2.369 ( 0.463 4.266 -0.820) 4.368 2.411 ( 1.130 5.049 1.317) 5.339 2.527 ( -2.646 3.205 -1.822) 4.538 2.708 ( 4.458 -1.368 0.535) 4.694 2.730 ( 6.024 -2.233 0.076) 6.425 2.867 ( -1.324 1.743 1.194) 2.493 3.011 ( -7.249 -0.930 -1.652) 7.493 3.956 ( 1.386 0.211 -0.050) 1.403 3.987 ( 2.100 -0.257 -1.028) 2.352 4.063 ( -0.123 -1.995 0.838) 2.167 4.072 ( -0.885 -1.410 0.484) 1.733 4.266 ( 0.476 0.431 0.190) 0.670 4.306 ( 2.780 1.902 -0.609) 3.423 4.757 ( 1.349 -2.213 0.976) 2.769 4.889 ( 1.470 -0.450 -2.053) 2.565 4.962 ( -1.966 0.752 0.484) 2.160 5.048 ( -0.538 1.208 -1.645) 2.111 5.096 ( -2.458 0.711 1.000) 2.747 5.165 ( -4.842 1.671 -0.869) 5.195 6.593 ( 3.141 -0.071 -0.284) 3.155 6.598 ( 1.528 -0.109 -0.285) 1.558 6.988 ( -1.211 0.803 -0.056) 1.454 7.006 ( -1.950 1.145 -0.481) 2.312 8.137 ( -0.003 -0.276 0.599) 0.659 8.178 ( -0.139 0.683 -0.169) 0.717 8.218 ( -0.233 0.002 -0.069) 0.243 8.239 ( -0.304 0.484 -0.387) 0.690 16.162 ( -2.966 -1.950 0.227) 3.557 16.176 ( -4.024 -1.585 -0.063) 4.326 16.939 ( 3.533 0.287 0.958) 3.672 17.075 ( 4.345 4.963 -2.585) 7.085 17.607 ( 8.448 0.756 0.108) 8.483 17.624 ( 8.646 1.415 -0.104) 8.762 18.847 ( -9.629 -3.637 0.075) 10.293 18.891 ( -11.277 -3.020 -0.801) 11.702 19.002 ( -4.115 1.448 -0.640) 4.409 19.008 ( -3.637 0.872 -0.667) 3.799 19.715 ( 4.757 1.203 -0.386) 4.921 19.734 ( 4.059 0.805 -0.704) 4.197 ======================= Grid point 82 (30/63) ======================= q-point: ( 0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.713 -5.948 1.291) 6.128 0.930 ( 3.974 -5.188 0.298) 6.542 1.100 ( 3.696 -1.547 0.454) 4.033 1.168 ( 2.096 -4.262 -0.857) 4.827 1.204 ( 6.496 -0.409 6.294) 9.054 1.275 ( -3.140 5.150 4.856) 7.744 1.583 ( 7.642 2.925 1.368) 8.296 1.657 ( 4.417 6.936 -1.472) 8.354 1.826 ( 1.172 -5.233 -0.467) 5.383 1.874 ( 3.270 -7.126 -0.960) 7.899 1.937 ( -1.731 1.654 1.468) 2.808 2.030 ( -5.389 0.742 -0.817) 5.501 2.129 ( 0.871 3.563 0.525) 3.705 2.145 ( 1.210 5.027 0.181) 5.173 2.265 ( -0.844 0.386 1.259) 1.564 2.385 ( -1.671 -4.712 -0.565) 5.031 2.411 ( -2.720 5.699 -1.258) 6.439 2.422 ( -0.808 -1.693 -0.490) 1.939 2.752 ( -6.891 6.654 1.137) 9.646 2.786 ( 3.373 2.712 0.965) 4.434 2.899 ( -5.460 1.613 -0.411) 5.709 2.946 ( 13.036 -6.950 -1.075) 14.812 3.926 ( -1.244 -0.025 -0.093) 1.247 3.942 ( -1.983 1.427 -0.573) 2.509 4.138 ( 2.760 -2.818 0.581) 3.987 4.154 ( 3.740 -1.996 0.164) 4.243 4.254 ( 0.292 1.534 0.357) 1.602 4.292 ( 1.903 2.872 -0.393) 3.467 4.802 ( 0.051 -1.920 0.629) 2.021 4.871 ( -2.482 2.644 0.154) 3.630 4.936 ( -2.366 -1.884 -1.374) 3.322 4.998 ( -4.016 1.548 -1.697) 4.626 5.093 ( 1.175 -1.821 0.461) 2.216 5.134 ( 1.823 0.277 -0.684) 1.967 6.601 ( 0.074 0.876 -0.027) 0.879 6.621 ( 2.135 0.683 -0.501) 2.297 6.971 ( -1.514 0.435 -0.236) 1.593 6.973 ( -0.386 -0.216 -0.265) 0.516 8.145 ( 0.208 -0.539 0.504) 0.767 8.166 ( 0.181 0.750 0.166) 0.789 8.218 ( -0.281 -0.270 -0.323) 0.506 8.228 ( -0.330 0.459 -0.419) 0.704 16.172 ( -2.180 -2.098 0.145) 3.029 16.176 ( -1.225 -2.550 0.030) 2.829 16.955 ( 1.028 1.029 0.606) 1.575 17.030 ( 1.717 4.821 -1.193) 5.255 17.644 ( 4.077 3.391 0.068) 5.303 17.655 ( 4.310 3.809 -0.157) 5.754 18.848 ( -4.035 -6.108 -0.382) 7.331 18.853 ( -6.181 -4.850 -0.421) 7.868 18.953 ( -2.632 -0.423 -0.256) 2.678 18.974 ( -1.977 -0.892 -0.764) 2.300 19.736 ( 1.995 3.031 -0.339) 3.645 19.747 ( 3.707 1.301 -0.576) 3.971 ======================= Grid point 83 (31/63) ======================= q-point: (-0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -4.036 8.760 3.703) 10.331 0.965 ( -0.077 1.596 0.418) 1.651 1.114 ( 1.948 -1.811 5.911) 6.482 1.213 ( -0.148 0.309 -0.209) 0.401 1.244 ( 1.934 -1.198 -0.117) 2.278 1.362 ( 10.749 0.612 2.711) 11.103 1.586 ( 7.393 10.263 -0.428) 12.655 1.659 ( 8.658 -1.266 1.104) 8.820 1.836 ( -4.280 3.747 -1.308) 5.837 1.875 ( -3.075 3.025 0.282) 4.323 1.955 ( -0.169 3.938 0.954) 4.056 2.013 ( 0.683 -5.762 -0.232) 5.807 2.078 ( 0.202 -1.551 0.897) 1.803 2.109 ( 0.236 -2.253 0.781) 2.397 2.309 ( -1.312 6.103 0.052) 6.243 2.339 ( -2.666 -6.792 -0.684) 7.329 2.353 ( -6.279 3.193 0.589) 7.069 2.375 ( -7.402 7.161 0.093) 10.300 2.556 ( -7.672 1.402 -1.193) 7.890 2.580 ( -7.267 5.330 -1.019) 9.070 2.937 ( 4.058 0.352 2.621) 4.844 3.165 ( 8.450 -3.572 -2.562) 9.525 3.941 ( 0.974 -1.960 0.080) 2.190 3.969 ( 2.273 -3.769 -0.626) 4.446 4.154 ( -0.369 3.278 0.512) 3.338 4.164 ( 0.806 3.837 0.325) 3.934 4.243 ( 0.330 0.266 0.311) 0.526 4.281 ( 2.399 0.820 -0.485) 2.581 4.798 ( -2.792 1.157 0.647) 3.091 4.820 ( -1.621 -0.983 0.706) 2.023 4.933 ( -2.437 -0.763 -1.977) 3.230 4.953 ( -2.465 -0.966 -1.278) 2.940 5.166 ( 3.143 -3.227 -0.256) 4.511 5.171 ( 3.394 -0.940 -0.412) 3.546 6.572 ( -1.066 1.781 0.260) 2.092 6.616 ( 0.510 1.646 -0.757) 1.883 6.964 ( -0.481 -0.959 0.040) 1.074 6.987 ( 0.317 -1.372 -0.483) 1.489 8.157 ( 0.371 0.669 0.403) 0.865 8.161 ( 0.539 -0.897 0.376) 1.112 8.217 ( -0.498 0.374 -0.417) 0.750 8.221 ( -0.292 -0.572 -0.463) 0.792 16.193 ( -0.507 -2.390 0.306) 2.462 16.216 ( 0.269 -2.901 -0.212) 2.921 16.930 ( -1.654 1.551 0.205) 2.277 16.960 ( -0.380 4.540 -0.489) 4.582 17.589 ( 0.003 6.017 0.087) 6.018 17.598 ( 0.330 6.225 -0.168) 6.236 18.909 ( -0.093 -5.939 -0.047) 5.939 18.947 ( 1.585 -5.852 -0.913) 6.131 18.964 ( -1.338 -4.097 0.013) 4.310 19.009 ( -0.344 -6.325 -1.073) 6.425 19.676 ( -0.424 5.211 0.312) 5.237 19.752 ( 2.202 2.429 -1.638) 3.665 ======================= Grid point 84 (32/63) ======================= q-point: (-0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -2.696 8.926 10.754) 14.233 0.918 ( 0.351 4.320 1.039) 4.457 1.116 ( 2.607 13.114 1.079) 13.414 1.145 ( 2.107 2.730 6.186) 7.082 1.233 ( 1.710 5.594 -1.602) 6.065 1.407 ( 4.299 4.565 0.268) 6.276 1.461 ( 4.685 13.319 -0.046) 14.119 1.665 ( -3.026 14.305 -1.568) 14.705 1.717 ( -2.930 11.016 0.868) 11.432 1.801 ( 3.609 -2.464 -1.543) 4.635 1.853 ( -9.715 15.750 0.606) 18.515 1.892 ( -6.223 8.688 -0.444) 10.696 2.086 ( -5.018 -0.837 3.938) 6.434 2.170 ( -0.402 -8.194 -0.161) 8.206 2.177 ( 1.811 -7.624 0.757) 7.872 2.248 ( -0.544 -5.391 2.484) 5.960 2.359 ( 2.071 -3.748 0.623) 4.327 2.459 ( -4.117 -9.785 -1.283) 10.693 2.543 ( 0.450 -3.542 -3.748) 5.176 2.576 ( -2.816 -5.740 -2.947) 7.040 2.929 ( 0.728 3.743 3.706) 5.317 3.243 ( 3.326 1.674 -3.554) 5.148 3.997 ( 2.187 -1.563 0.492) 2.732 4.015 ( 1.415 5.567 0.414) 5.759 4.087 ( -0.428 4.793 -0.022) 4.812 4.103 ( -0.538 -2.520 -1.105) 2.804 4.225 ( -1.425 1.241 0.631) 1.992 4.293 ( 1.369 1.003 -0.909) 1.925 4.772 ( 0.045 0.105 1.276) 1.281 4.822 ( -1.329 -1.435 0.733) 2.089 4.932 ( -0.702 -1.387 -2.163) 2.664 4.949 ( -2.115 -1.542 -1.577) 3.055 5.218 ( 2.474 -0.765 -0.091) 2.592 5.258 ( 2.075 -3.798 -0.633) 4.374 6.527 ( -1.144 1.958 0.500) 2.322 6.586 ( -0.275 1.878 -0.872) 2.089 6.987 ( 0.121 -1.844 0.154) 1.854 7.018 ( 0.371 -1.860 -0.585) 1.985 8.150 ( 0.195 0.639 0.534) 0.855 8.185 ( 0.846 -0.944 0.118) 1.273 8.206 ( -0.733 -0.030 -0.284) 0.787 8.231 ( -0.083 -0.890 -0.465) 1.007 16.237 ( 0.756 -2.698 0.395) 2.830 16.275 ( 1.251 -3.226 -0.485) 3.494 16.875 ( -2.874 1.693 -0.027) 3.335 16.883 ( -1.016 3.685 -0.161) 3.826 17.459 ( -2.243 7.897 0.131) 8.210 17.471 ( -1.921 7.774 -0.142) 8.009 18.996 ( 1.323 -3.628 -0.110) 3.863 19.034 ( 1.174 -4.069 -0.990) 4.349 19.080 ( 1.406 -9.282 0.460) 9.399 19.186 ( 4.163 -10.746 -1.994) 11.695 19.564 ( -2.718 6.244 0.739) 6.850 19.714 ( 0.669 4.271 -3.501) 5.563 ======================= Grid point 85 (33/63) ======================= q-point: (-0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -0.000 5.931 15.468) 16.566 0.827 ( -0.000 7.316 1.731) 7.518 0.856 ( -0.000 21.245 2.513) 21.393 1.055 ( -0.000 9.360 8.747) 12.811 1.090 ( -0.000 14.448 -3.222) 14.803 1.197 ( -0.000 31.761 2.110) 31.831 1.268 ( -0.000 27.954 0.044) 27.954 1.320 ( -0.000 6.508 0.216) 6.511 1.345 ( -0.000 4.152 -0.283) 4.162 1.713 ( -0.000 1.570 -1.010) 1.867 1.782 ( -0.000 0.262 -1.090) 1.121 1.891 ( 0.000 -3.584 -2.971) 4.655 2.199 ( 0.000 -9.808 4.965) 10.993 2.318 ( 0.000 -9.183 -0.361) 9.190 2.328 ( 0.000 -8.744 0.980) 8.799 2.333 ( 0.000 -5.263 2.320) 5.752 2.444 ( 0.000 -3.938 1.282) 4.141 2.551 ( 0.000 -4.734 -1.189) 4.881 2.649 ( 0.000 -6.100 -6.960) 9.255 2.660 ( 0.000 -6.773 -4.577) 8.175 2.848 ( -0.000 5.790 4.791) 7.515 3.201 ( -0.000 5.397 -3.667) 6.525 3.893 ( -0.000 7.730 1.136) 7.814 3.991 ( -0.000 5.443 -1.083) 5.550 4.047 ( 0.000 -1.681 1.127) 2.024 4.155 ( 0.000 -2.286 -2.518) 3.401 4.190 ( -0.000 1.323 0.936) 1.621 4.278 ( -0.000 1.567 -1.114) 1.923 4.777 ( -0.000 0.037 1.688) 1.689 4.840 ( 0.000 -1.651 0.915) 1.887 4.955 ( 0.000 -0.813 -3.196) 3.298 4.955 ( 0.000 -1.493 -1.862) 2.387 5.243 ( 0.000 -0.527 0.357) 0.637 5.326 ( 0.000 -2.956 -1.007) 3.122 6.490 ( -0.000 1.551 0.692) 1.698 6.557 ( -0.000 1.400 -0.879) 1.653 7.018 ( 0.000 -1.790 0.142) 1.796 7.050 ( 0.000 -1.657 -0.601) 1.762 8.142 ( -0.000 0.476 0.569) 0.742 8.192 ( -0.000 0.344 -0.606) 0.697 8.217 ( 0.000 -1.432 0.328) 1.469 8.246 ( 0.000 -0.905 -0.352) 0.972 16.287 ( 0.000 -2.461 0.414) 2.495 16.337 ( 0.000 -2.904 -0.724) 2.993 16.826 ( -0.000 1.611 -0.012) 1.611 16.827 ( -0.000 2.233 -0.012) 2.233 17.312 ( -0.000 7.530 0.115) 7.531 17.332 ( -0.000 6.897 0.012) 6.897 19.063 ( 0.000 -3.486 -0.240) 3.494 19.109 ( 0.000 -3.951 -1.246) 4.143 19.243 ( 0.000 -8.299 0.805) 8.338 19.404 ( 0.000 -10.310 -2.957) 10.726 19.422 ( -0.000 7.098 1.081) 7.179 19.628 ( -0.000 6.827 -6.556) 9.465 ======================= Grid point 88 (34/63) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 7.001 -0.000 7.615) 10.344 0.623 ( 0.081 -0.000 3.966) 3.967 0.919 ( 9.042 -0.000 5.885) 10.789 1.070 ( 14.856 -0.000 -0.028) 14.856 1.256 ( 14.661 -0.000 0.645) 14.675 1.310 ( 16.351 -0.000 3.491) 16.720 1.312 ( 12.744 -0.000 -2.006) 12.900 1.615 ( -4.591 0.000 0.661) 4.638 1.671 ( -1.263 0.000 0.417) 1.330 1.707 ( 12.951 -0.000 -1.666) 13.058 1.833 ( 8.002 -0.000 -0.284) 8.007 1.944 ( 6.072 -0.000 -1.694) 6.303 2.271 ( -6.839 0.000 -2.599) 7.316 2.359 ( -6.982 0.000 -0.473) 6.998 2.381 ( -2.583 0.000 0.741) 2.687 2.389 ( -2.427 0.000 -0.469) 2.472 2.500 ( 1.759 -0.000 0.802) 1.933 2.564 ( -4.993 0.000 0.919) 5.077 2.698 ( 3.705 -0.000 -0.367) 3.723 2.737 ( 6.041 -0.000 -0.900) 6.108 2.848 ( -1.075 0.000 1.299) 1.687 2.962 ( -5.585 0.000 -1.056) 5.683 3.913 ( 6.455 -0.000 0.250) 6.460 3.948 ( 8.373 -0.000 -0.659) 8.399 4.071 ( -4.260 0.000 0.542) 4.295 4.076 ( -4.419 0.000 0.327) 4.431 4.269 ( 0.926 -0.000 0.452) 1.030 4.340 ( 3.684 -0.000 -1.152) 3.860 4.717 ( 1.895 -0.000 1.397) 2.354 4.860 ( 1.250 -0.000 -1.861) 2.242 4.993 ( 1.287 -0.000 0.444) 1.362 5.066 ( -2.920 0.000 -1.145) 3.137 5.118 ( -2.578 0.000 0.867) 2.720 5.194 ( -7.495 0.000 -1.101) 7.576 6.594 ( 3.960 -0.000 -0.434) 3.984 6.594 ( 2.342 -0.000 -0.336) 2.366 7.005 ( -1.908 0.000 -0.016) 1.908 7.028 ( -2.340 0.000 -0.563) 2.407 8.133 ( 0.030 -0.000 0.695) 0.696 8.189 ( 0.140 -0.000 -0.606) 0.622 8.220 ( -0.761 0.000 0.313) 0.823 8.248 ( -0.459 0.000 -0.345) 0.574 16.123 ( -3.976 0.000 0.327) 3.990 16.143 ( -5.019 0.000 -0.098) 5.020 16.949 ( 5.198 -0.000 1.472) 5.403 17.194 ( 3.565 -0.000 -5.762) 6.776 17.618 ( 11.923 -0.000 0.534) 11.935 17.652 ( 11.661 -0.000 -0.135) 11.662 18.757 ( -12.678 0.000 0.700) 12.698 18.825 ( -13.313 0.000 -0.743) 13.334 19.029 ( -3.789 0.000 -0.737) 3.861 19.036 ( -5.407 0.000 -0.857) 5.474 19.741 ( 6.651 -0.000 -0.280) 6.657 19.744 ( 3.348 -0.000 -0.368) 3.368 ======================= Grid point 89 (35/63) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.041 -5.842 3.975) 7.066 0.716 ( 8.169 -5.132 3.644) 10.313 1.033 ( 7.929 -1.777 4.241) 9.166 1.135 ( 12.155 5.658 -0.318) 13.411 1.268 ( 6.773 5.812 3.343) 9.531 1.510 ( -3.545 2.055 -0.033) 4.098 1.561 ( 8.381 -9.805 -1.767) 13.019 1.604 ( 2.110 -5.074 -0.793) 5.552 1.662 ( 4.662 -2.125 2.286) 5.611 1.804 ( 2.774 2.086 -1.032) 3.621 1.958 ( 12.158 -0.324 1.207) 12.222 2.034 ( 1.391 -1.012 0.808) 1.900 2.158 ( 1.900 3.265 -2.421) 4.487 2.251 ( -5.199 4.633 -1.002) 7.035 2.312 ( -5.756 -0.114 0.463) 5.776 2.379 ( -1.624 -0.526 -0.431) 1.760 2.505 ( 0.674 2.967 0.511) 3.085 2.544 ( 0.326 0.366 0.485) 0.689 2.739 ( 4.739 0.029 -0.007) 4.739 2.771 ( 3.604 1.275 0.512) 3.857 2.872 ( 1.950 -2.041 -0.084) 2.824 2.913 ( -5.909 -1.969 -0.455) 6.245 3.975 ( -4.345 1.599 -0.125) 4.632 3.991 ( -2.361 0.342 -0.938) 2.563 4.045 ( 3.973 -1.474 1.304) 4.434 4.079 ( 8.311 -1.446 0.082) 8.437 4.279 ( 1.028 0.120 0.751) 1.279 4.364 ( 2.395 1.251 -1.145) 2.934 4.752 ( 2.484 -0.882 1.242) 2.914 4.887 ( 1.451 -0.906 -1.561) 2.316 4.959 ( -4.544 2.647 0.423) 5.276 5.025 ( -3.013 -1.038 -0.551) 3.234 5.082 ( -4.936 1.511 -0.295) 5.170 5.128 ( -1.743 -0.820 -1.063) 2.200 6.619 ( 2.106 0.266 -0.117) 2.126 6.637 ( 3.952 0.305 -0.561) 4.003 6.980 ( -1.849 0.333 -0.109) 1.882 6.994 ( -2.682 0.589 -0.461) 2.784 8.135 ( 0.074 -0.117 0.712) 0.725 8.187 ( 0.128 0.457 -0.397) 0.619 8.213 ( -0.559 -0.092 0.144) 0.584 8.241 ( -0.373 0.262 -0.406) 0.611 16.100 ( -2.450 -1.553 0.204) 2.908 16.107 ( -3.362 -1.330 0.061) 3.616 16.996 ( 4.204 0.973 1.513) 4.573 17.193 ( 2.667 3.882 -3.506) 5.872 17.728 ( 8.813 1.340 0.275) 8.919 17.755 ( 8.668 1.832 -0.277) 8.864 18.659 ( -10.409 -4.030 0.476) 11.172 18.707 ( -11.339 -2.900 -0.548) 11.717 18.970 ( -4.716 0.702 -0.582) 4.804 18.983 ( -3.263 0.594 -0.917) 3.442 19.776 ( 3.321 0.512 0.067) 3.361 19.803 ( 5.157 0.898 -0.551) 5.264 ======================= Grid point 90 (36/63) ======================= q-point: ( 0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.572 -8.587 3.398) 9.253 0.894 ( 5.353 -5.419 0.279) 7.622 1.145 ( 6.080 -2.172 0.865) 6.513 1.174 ( 5.423 2.520 -1.329) 6.126 1.284 ( 7.800 0.112 5.776) 9.706 1.358 ( -4.322 9.260 2.791) 10.593 1.636 ( -1.699 -3.087 0.466) 3.555 1.749 ( 2.148 -0.034 -0.720) 2.266 1.786 ( 3.216 -5.426 0.179) 6.310 1.822 ( 4.442 -3.533 -0.257) 5.681 1.972 ( -1.197 3.530 -0.467) 3.756 1.992 ( 0.024 3.307 0.169) 3.312 2.177 ( 2.159 0.580 0.302) 2.256 2.204 ( 0.922 2.733 0.442) 2.918 2.284 ( -2.248 -3.049 -0.290) 3.799 2.360 ( -1.312 3.552 -1.077) 3.936 2.403 ( -1.273 5.357 0.969) 5.591 2.488 ( -0.263 5.869 -0.848) 5.936 2.748 ( -5.015 1.088 1.195) 5.268 2.841 ( -6.953 1.180 -0.786) 7.096 2.880 ( 9.017 -1.831 1.602) 9.339 2.991 ( 10.405 -4.269 -0.971) 11.289 3.886 ( -5.594 -0.053 0.272) 5.601 3.921 ( -4.809 0.713 -0.564) 4.894 4.158 ( 7.469 -1.549 0.553) 7.648 4.194 ( 7.092 -0.895 -0.273) 7.154 4.284 ( 1.227 1.177 0.784) 1.872 4.354 ( 0.861 2.317 -0.767) 2.588 4.785 ( 0.700 -0.576 1.037) 1.377 4.842 ( -6.661 1.415 1.245) 6.923 4.924 ( 1.135 0.205 -2.186) 2.471 4.964 ( -5.597 1.143 -1.685) 5.956 5.063 ( -0.275 -2.608 0.766) 2.732 5.145 ( 1.126 -1.078 -1.386) 2.086 6.625 ( 0.976 1.285 0.132) 1.619 6.665 ( 2.848 1.216 -0.800) 3.199 6.956 ( -2.194 0.336 -0.205) 2.229 6.961 ( -1.036 -0.227 -0.289) 1.099 8.140 ( 0.175 -0.357 0.669) 0.778 8.180 ( 0.356 0.645 0.014) 0.737 8.209 ( -0.530 -0.198 -0.219) 0.607 8.232 ( -0.312 0.443 -0.455) 0.707 16.108 ( -1.982 -2.384 0.215) 3.108 16.115 ( -1.306 -2.773 0.044) 3.066 17.004 ( 2.060 2.457 1.229) 3.434 17.138 ( 1.521 5.635 -1.963) 6.158 17.762 ( 4.979 3.998 0.102) 6.386 17.781 ( 4.964 4.410 -0.304) 6.647 18.662 ( -6.146 -8.047 -0.011) 10.125 18.675 ( -7.216 -6.252 -0.231) 9.550 18.920 ( -2.824 -0.037 -0.292) 2.839 18.946 ( -1.977 0.008 -0.918) 2.179 19.802 ( 2.836 0.720 -0.063) 2.926 19.819 ( 3.062 2.988 -0.426) 4.300 ======================= Grid point 91 (37/63) ======================= q-point: (-0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.101 -3.301 1.416) 3.593 0.969 ( 0.371 -0.773 0.304) 0.910 1.150 ( -0.421 7.382 6.908) 10.119 1.202 ( 0.463 -0.689 -0.269) 0.873 1.231 ( 2.308 -1.435 -1.553) 3.131 1.449 ( 11.240 -4.987 4.806) 13.203 1.670 ( -5.130 -4.968 0.031) 7.141 1.760 ( 2.572 -0.602 0.595) 2.708 1.857 ( 3.962 4.058 -1.527) 5.873 1.889 ( 0.491 0.089 -0.990) 1.109 1.949 ( -1.044 -4.030 0.355) 4.178 1.983 ( 3.991 0.599 -0.339) 4.050 2.130 ( -1.233 4.386 1.357) 4.753 2.166 ( 0.926 6.734 0.643) 6.828 2.218 ( -2.852 2.852 1.662) 4.362 2.292 ( -3.481 -1.106 0.648) 3.709 2.373 ( -2.540 0.333 -1.147) 2.807 2.417 ( 2.414 3.103 -1.780) 4.316 2.576 ( -7.242 10.471 0.844) 12.759 2.659 ( -5.270 10.762 -0.649) 12.001 2.982 ( 3.818 -0.351 2.265) 4.453 3.177 ( 5.990 -4.955 -2.164) 8.070 3.892 ( -1.176 -4.722 -0.187) 4.870 3.903 ( -1.175 -3.628 0.010) 3.814 4.221 ( 3.432 2.803 0.345) 4.445 4.245 ( 3.197 2.714 -0.144) 4.197 4.262 ( 0.242 1.822 0.750) 1.985 4.320 ( 0.251 1.372 -0.577) 1.510 4.764 ( -3.625 -0.253 1.062) 3.786 4.796 ( -0.733 -0.100 1.345) 1.535 4.899 ( -2.576 -0.288 -2.070) 3.317 4.931 ( -0.174 0.459 -1.824) 1.889 5.126 ( 1.025 -4.120 0.271) 4.255 5.182 ( 1.432 -1.480 -1.196) 2.382 6.600 ( -0.072 2.281 0.343) 2.308 6.657 ( 0.961 2.290 -1.005) 2.679 6.942 ( -0.830 -0.735 0.083) 1.112 6.966 ( -0.172 -1.163 -0.474) 1.268 8.151 ( 0.249 -0.773 0.592) 1.005 8.174 ( 0.400 0.754 0.371) 0.931 8.208 ( -0.414 -0.449 -0.519) 0.801 8.220 ( -0.272 0.573 -0.496) 0.806 16.137 ( -0.811 -3.088 0.336) 3.210 16.157 ( -0.441 -3.605 -0.136) 3.634 16.966 ( 0.111 3.503 0.861) 3.609 17.050 ( 0.292 6.202 -1.099) 6.305 17.711 ( 1.610 6.782 0.062) 6.971 17.725 ( 1.679 6.990 -0.286) 7.194 18.749 ( -2.528 -9.456 0.099) 9.789 18.782 ( -1.635 -11.787 -0.702) 11.920 18.913 ( -0.882 -1.643 -0.129) 1.869 18.944 ( -0.703 -1.619 -0.863) 1.965 19.773 ( 1.028 5.382 0.069) 5.479 19.809 ( 1.545 1.613 -0.859) 2.394 ======================= Grid point 92 (38/63) ======================= q-point: (-0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -0.000 10.365 5.906) 11.930 0.964 ( -0.000 1.467 0.656) 1.607 1.147 ( 0.000 -3.268 7.445) 8.131 1.215 ( -0.000 0.837 -0.446) 0.949 1.261 ( 0.000 -0.508 -1.789) 1.859 1.563 ( -0.000 3.937 4.103) 5.687 1.698 ( 0.000 -4.100 -4.954) 6.431 1.747 ( -0.000 13.066 -1.595) 13.163 1.797 ( -0.000 1.262 1.125) 1.691 1.845 ( -0.000 3.634 -0.546) 3.675 1.991 ( 0.000 -0.260 2.169) 2.184 2.037 ( -0.000 7.398 1.670) 7.585 2.052 ( 0.000 -5.610 -0.430) 5.627 2.103 ( 0.000 -1.792 3.391) 3.835 2.127 ( -0.000 12.778 -0.682) 12.797 2.252 ( -0.000 7.415 1.447) 7.555 2.309 ( 0.000 -1.270 -0.031) 1.271 2.333 ( -0.000 1.597 1.692) 2.327 2.463 ( 0.000 -3.922 -3.634) 5.347 2.520 ( -0.000 0.775 -2.520) 2.637 2.984 ( -0.000 2.116 3.111) 3.762 3.263 ( 0.000 -1.758 -3.272) 3.714 3.956 ( 0.000 -3.977 0.438) 4.001 4.004 ( 0.000 -6.783 -0.831) 6.833 4.146 ( -0.000 6.880 0.644) 6.910 4.181 ( -0.000 5.677 -0.168) 5.679 4.243 ( -0.000 1.523 0.851) 1.745 4.316 ( -0.000 0.588 -0.854) 1.037 4.758 ( 0.000 -1.082 1.301) 1.692 4.796 ( 0.000 -0.691 1.149) 1.341 4.903 ( 0.000 -1.539 -1.994) 2.519 4.924 ( 0.000 -0.052 -1.926) 1.927 5.203 ( 0.000 -4.296 -0.196) 4.301 5.215 ( 0.000 -1.301 -0.725) 1.489 6.558 ( -0.000 2.488 0.475) 2.533 6.621 ( -0.000 2.471 -1.000) 2.665 6.958 ( 0.000 -1.588 0.182) 1.598 6.990 ( 0.000 -1.743 -0.567) 1.833 8.163 ( -0.000 0.802 0.511) 0.951 8.170 ( 0.000 -1.237 0.506) 1.336 8.208 ( -0.000 0.609 -0.542) 0.815 8.216 ( 0.000 -0.774 -0.571) 0.962 16.187 ( 0.000 -3.428 0.397) 3.451 16.218 ( 0.000 -4.019 -0.332) 4.033 16.906 ( -0.000 3.416 0.522) 3.455 16.954 ( -0.000 5.475 -0.580) 5.506 17.590 ( -0.000 8.633 0.119) 8.634 17.602 ( -0.000 8.665 -0.258) 8.669 18.909 ( 0.000 -11.164 0.382) 11.170 18.948 ( 0.000 -3.001 -0.103) 3.003 18.980 ( 0.000 -3.204 -0.863) 3.318 18.989 ( 0.000 -13.825 -1.518) 13.908 19.674 ( -0.000 7.295 0.626) 7.321 19.780 ( -0.000 3.052 -2.150) 3.733 ======================= Grid point 97 (39/63) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -0.125 0.000 5.222) 5.224 0.768 ( 8.268 -0.000 1.513) 8.405 1.117 ( 8.700 -0.000 5.362) 10.220 1.312 ( 7.165 -0.000 -0.780) 7.207 1.393 ( 1.090 -0.000 2.923) 3.119 1.478 ( -0.512 0.000 -1.288) 1.386 1.539 ( -2.780 0.000 -2.328) 3.626 1.553 ( 2.854 -0.000 0.310) 2.870 1.678 ( 5.411 -0.000 2.999) 6.186 1.884 ( 4.895 -0.000 -2.511) 5.502 2.045 ( -0.260 0.000 4.395) 4.403 2.132 ( 8.202 -0.000 -0.324) 8.208 2.173 ( -1.461 0.000 -4.131) 4.381 2.189 ( -1.744 0.000 1.306) 2.179 2.310 ( 1.154 -0.000 0.891) 1.458 2.348 ( -0.513 0.000 -1.832) 1.903 2.542 ( 1.842 -0.000 1.057) 2.124 2.552 ( 2.228 -0.000 0.268) 2.244 2.755 ( -4.702 0.000 -0.567) 4.736 2.776 ( -9.515 0.000 -0.713) 9.542 2.866 ( 7.547 -0.000 1.374) 7.671 2.913 ( 7.880 -0.000 0.028) 7.880 3.908 ( -7.803 0.000 0.303) 7.809 3.944 ( -5.681 0.000 -0.651) 5.718 4.126 ( 10.203 -0.000 0.909) 10.244 4.173 ( 8.733 -0.000 -0.260) 8.736 4.297 ( 2.465 -0.000 0.950) 2.642 4.392 ( 0.619 -0.000 -1.186) 1.338 4.777 ( 2.544 -0.000 1.282) 2.849 4.903 ( -8.679 0.000 0.900) 8.725 4.907 ( 2.679 -0.000 -1.104) 2.897 4.980 ( -4.400 0.000 -1.610) 4.685 5.026 ( -4.717 0.000 0.366) 4.731 5.117 ( 0.293 -0.000 -1.754) 1.779 6.647 ( 2.066 -0.000 0.084) 2.068 6.686 ( 3.952 -0.000 -0.830) 4.039 6.960 ( -1.857 0.000 -0.191) 1.867 6.966 ( -2.959 0.000 -0.356) 2.980 8.135 ( 0.074 -0.000 0.781) 0.784 8.193 ( 0.158 -0.000 -0.585) 0.606 8.205 ( -0.480 0.000 0.349) 0.593 8.240 ( -0.275 0.000 -0.451) 0.529 16.065 ( -2.057 0.000 0.162) 2.063 16.065 ( -1.366 0.000 0.139) 1.373 17.051 ( 3.471 -0.000 1.705) 3.867 17.248 ( 1.515 -0.000 -3.138) 3.485 17.827 ( 6.418 -0.000 0.249) 6.423 17.856 ( 6.148 -0.000 -0.384) 6.160 18.518 ( -7.957 0.000 0.695) 7.987 18.567 ( -8.778 0.000 -0.394) 8.787 18.925 ( -3.973 0.000 -0.388) 3.992 18.953 ( -2.646 0.000 -1.117) 2.873 19.811 ( 2.392 -0.000 0.549) 2.455 19.866 ( 4.220 -0.000 -0.737) 4.283 ======================= Grid point 98 (40/63) ======================= q-point: ( 0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.120 -6.294 5.218) 8.177 0.879 ( 4.713 -3.492 -0.352) 5.876 1.210 ( 7.356 0.712 2.664) 7.855 1.301 ( 3.171 6.035 -0.890) 6.876 1.370 ( 3.702 1.688 2.344) 4.696 1.420 ( -3.964 3.182 -0.064) 5.083 1.517 ( -6.952 -3.059 3.236) 8.256 1.672 ( 2.211 -8.326 -1.048) 8.679 1.786 ( 3.483 -4.784 0.453) 5.935 1.857 ( 1.545 8.207 2.360) 8.678 1.995 ( -1.298 -0.401 -1.253) 1.848 2.091 ( -1.424 5.527 -3.119) 6.503 2.153 ( -3.431 -2.554 1.164) 4.433 2.259 ( 6.267 2.423 1.907) 6.985 2.322 ( 3.932 3.276 -1.266) 5.272 2.356 ( 1.265 1.043 -0.404) 1.688 2.513 ( -1.128 6.012 0.956) 6.191 2.578 ( 2.766 2.098 -0.239) 3.479 2.685 ( -5.503 -0.831 0.139) 5.567 2.732 ( -5.117 -5.918 -0.517) 7.840 2.953 ( 6.126 -0.594 1.387) 6.309 3.024 ( 6.082 -3.293 -0.254) 6.921 3.822 ( -5.362 0.574 0.524) 5.418 3.877 ( -4.202 0.839 -0.768) 4.353 4.238 ( 7.013 -0.230 0.323) 7.024 4.247 ( 4.442 -0.684 0.529) 4.526 4.337 ( 4.936 1.171 0.039) 5.073 4.377 ( -1.867 1.125 -0.606) 2.262 4.782 ( -3.871 1.114 0.772) 4.102 4.809 ( -1.176 0.791 1.848) 2.329 4.911 ( -4.848 0.594 -2.080) 5.308 4.946 ( 1.930 -0.346 -1.513) 2.477 5.010 ( -1.553 -2.199 0.836) 2.819 5.131 ( 0.258 -1.297 -2.003) 2.400 6.657 ( 1.041 1.021 0.267) 1.482 6.716 ( 2.487 1.060 -1.109) 2.923 6.935 ( -2.021 0.068 -0.107) 2.025 6.945 ( -0.985 -0.242 -0.321) 1.064 8.137 ( 0.069 -0.176 0.781) 0.804 8.192 ( 0.321 0.288 -0.241) 0.494 8.201 ( -0.454 -0.032 0.026) 0.456 8.235 ( -0.152 0.275 -0.487) 0.580 16.060 ( -0.965 -1.366 0.248) 1.691 16.068 ( -0.598 -1.574 0.050) 1.684 17.065 ( 1.645 1.932 1.578) 2.989 17.230 ( 0.772 3.684 -2.345) 4.435 17.863 ( 3.069 2.357 0.120) 3.871 17.886 ( 2.953 2.634 -0.407) 3.978 18.492 ( -4.015 -5.120 0.480) 6.524 18.522 ( -4.515 -3.863 -0.195) 5.945 18.890 ( -2.004 -0.101 -0.205) 2.017 18.929 ( -1.335 0.141 -1.134) 1.758 19.832 ( 1.410 0.107 0.589) 1.532 19.889 ( 2.123 1.736 -0.739) 2.840 ======================= Grid point 99 (41/63) ======================= q-point: (-0.38 -0.62 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 -9.054 4.028) 9.910 0.952 ( 0.000 -2.173 -0.121) 2.177 1.209 ( -0.000 1.837 -0.372) 1.874 1.260 ( -0.000 2.675 -2.890) 3.938 1.302 ( -0.000 8.914 3.323) 9.513 1.466 ( 0.000 -6.699 -0.825) 6.749 1.498 ( 0.000 -3.177 8.613) 9.180 1.757 ( -0.000 2.377 2.857) 3.717 1.817 ( 0.000 -7.475 -1.102) 7.556 1.877 ( 0.000 -3.778 0.186) 3.782 1.982 ( -0.000 6.530 -3.277) 7.306 2.019 ( 0.000 -1.082 -2.286) 2.529 2.154 ( 0.000 -0.237 1.703) 1.720 2.229 ( -0.000 4.842 1.006) 4.946 2.292 ( -0.000 2.520 -0.022) 2.520 2.349 ( 0.000 -0.550 -1.069) 1.202 2.367 ( -0.000 10.077 1.912) 10.257 2.512 ( -0.000 6.285 -1.457) 6.452 2.656 ( -0.000 3.009 1.354) 3.299 2.748 ( -0.000 2.436 -0.648) 2.521 3.002 ( 0.000 -0.538 1.750) 1.831 3.133 ( 0.000 -4.975 -1.196) 5.117 3.807 ( 0.000 -2.956 0.414) 2.985 3.851 ( 0.000 -1.163 -0.524) 1.275 4.265 ( 0.000 -0.233 0.726) 0.762 4.311 ( -0.000 3.227 0.198) 3.233 4.316 ( 0.000 -0.466 -0.392) 0.609 4.332 ( -0.000 3.308 -0.310) 3.323 4.736 ( -0.000 0.223 1.230) 1.250 4.800 ( -0.000 0.659 1.558) 1.692 4.878 ( -0.000 0.017 -2.089) 2.089 4.946 ( -0.000 0.994 -1.958) 2.196 5.061 ( 0.000 -4.276 0.732) 4.338 5.160 ( 0.000 -1.910 -1.746) 2.588 6.637 ( -0.000 2.048 0.354) 2.079 6.702 ( -0.000 2.196 -1.193) 2.499 6.926 ( 0.000 -0.410 0.084) 0.418 6.948 ( 0.000 -0.792 -0.429) 0.900 8.142 ( 0.000 -0.461 0.719) 0.854 8.188 ( -0.000 0.649 0.413) 0.769 8.199 ( 0.000 -0.289 -0.604) 0.670 8.228 ( -0.000 0.505 -0.506) 0.715 16.086 ( 0.000 -2.473 0.313) 2.492 16.101 ( 0.000 -2.861 -0.040) 2.861 17.028 ( -0.000 3.483 1.282) 3.711 17.153 ( -0.000 5.933 -1.674) 6.165 17.819 ( -0.000 4.980 0.053) 4.980 17.838 ( -0.000 5.272 -0.365) 5.284 18.590 ( 0.000 -8.230 -0.048) 8.231 18.592 ( 0.000 -8.899 -0.019) 8.899 18.887 ( 0.000 -0.826 -0.129) 0.836 18.923 ( 0.000 -0.458 -0.999) 1.099 19.835 ( -0.000 0.572 0.040) 0.574 19.856 ( -0.000 3.743 -0.402) 3.765 ======================= Grid point 108 (42/63) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -0.000 0.000 5.981) 5.981 0.879 ( 0.000 -0.000 -0.995) 0.995 1.290 ( 0.000 -0.000 3.226) 3.226 1.367 ( 0.000 -0.000 1.228) 1.228 1.407 ( 0.000 -0.000 0.457) 0.457 1.420 ( 0.000 -0.000 4.376) 4.376 1.437 ( -0.000 0.000 -1.827) 1.827 1.604 ( 0.000 -0.000 -1.034) 1.034 1.758 ( 0.000 -0.000 0.429) 0.429 1.971 ( 0.000 -0.000 -2.341) 2.341 2.016 ( 0.000 -0.000 3.913) 3.913 2.031 ( -0.000 0.000 -0.104) 0.104 2.140 ( -0.000 0.000 -1.450) 1.450 2.293 ( 0.000 -0.000 0.288) 0.288 2.407 ( -0.000 0.000 1.188) 1.188 2.478 ( 0.000 -0.000 -2.836) 2.836 2.550 ( 0.000 -0.000 1.254) 1.254 2.569 ( 0.000 -0.000 0.538) 0.538 2.587 ( 0.000 -0.000 0.454) 0.454 2.655 ( 0.000 -0.000 -1.312) 1.312 2.985 ( 0.000 -0.000 1.362) 1.362 3.028 ( 0.000 -0.000 0.194) 0.194 3.796 ( 0.000 -0.000 0.585) 0.585 3.861 ( 0.000 -0.000 -0.934) 0.934 4.252 ( 0.000 -0.000 0.969) 0.969 4.303 ( -0.000 0.000 -0.196) 0.196 4.361 ( 0.000 -0.000 0.116) 0.116 4.386 ( -0.000 0.000 -0.559) 0.559 4.760 ( 0.000 -0.000 1.030) 1.030 4.814 ( 0.000 -0.000 1.740) 1.740 4.884 ( -0.000 0.000 -2.081) 2.081 4.966 ( -0.000 0.000 -1.931) 1.931 4.970 ( 0.000 -0.000 1.410) 1.410 5.120 ( -0.000 0.000 -2.291) 2.291 6.673 ( -0.000 0.000 0.332) 0.332 6.742 ( 0.000 -0.000 -1.296) 1.296 6.922 ( -0.000 0.000 -0.002) 0.002 6.936 ( 0.000 -0.000 -0.343) 0.343 8.136 ( 0.000 -0.000 0.819) 0.819 8.195 ( -0.000 0.000 -0.573) 0.573 8.200 ( 0.000 -0.000 0.360) 0.360 8.237 ( 0.000 -0.000 -0.499) 0.499 16.043 ( 0.000 -0.000 0.257) 0.257 16.052 ( 0.000 -0.000 0.048) 0.048 17.092 ( 0.000 -0.000 1.684) 1.684 17.265 ( 0.000 -0.000 -2.435) 2.435 17.900 ( 0.000 -0.000 0.117) 0.117 17.925 ( 0.000 -0.000 -0.447) 0.447 18.425 ( 0.000 -0.000 0.693) 0.693 18.463 ( 0.000 -0.000 -0.183) 0.183 18.878 ( 0.000 -0.000 -0.156) 0.156 18.922 ( 0.000 -0.000 -1.235) 1.235 19.840 ( 0.000 -0.000 0.875) 0.875 19.916 ( 0.000 -0.000 -0.897) 0.897 ======================= Grid point 138 (43/63) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 0.000 7.209) 7.209 0.430 ( 0.000 0.000 9.781) 9.781 0.454 ( 0.000 0.000 -4.804) 4.804 0.604 ( 0.000 0.000 -7.938) 7.938 0.731 ( 0.000 0.000 3.323) 3.323 0.750 ( 0.000 0.000 2.746) 2.746 1.222 ( 0.000 0.000 17.041) 17.041 1.247 ( 0.000 0.000 0.757) 0.757 1.264 ( 0.000 0.000 -0.899) 0.899 1.518 ( 0.000 0.000 -11.348) 11.348 1.884 ( 0.000 0.000 -0.479) 0.479 1.899 ( 0.000 0.000 -1.523) 1.523 2.469 ( 0.000 0.000 0.207) 0.207 2.471 ( 0.000 0.000 -0.217) 0.217 2.490 ( 0.000 0.000 1.662) 1.662 2.505 ( 0.000 0.000 0.899) 0.899 2.558 ( 0.000 0.000 -0.399) 0.399 2.583 ( 0.000 0.000 -2.228) 2.228 2.611 ( 0.000 0.000 6.004) 6.004 2.709 ( 0.000 0.000 -1.192) 1.192 2.843 ( 0.000 0.000 1.503) 1.503 2.931 ( 0.000 0.000 -4.863) 4.863 3.781 ( 0.000 0.000 2.540) 2.540 3.837 ( 0.000 0.000 -2.959) 2.959 4.115 ( 0.000 0.000 2.232) 2.232 4.157 ( 0.000 0.000 -1.952) 1.952 4.189 ( 0.000 0.000 1.267) 1.267 4.216 ( 0.000 0.000 -1.369) 1.369 4.812 ( 0.000 0.000 2.106) 2.106 4.857 ( 0.000 0.000 -2.307) 2.307 4.898 ( 0.000 0.000 1.816) 1.816 4.941 ( 0.000 0.000 -2.446) 2.446 5.290 ( 0.000 0.000 2.079) 2.079 5.334 ( 0.000 0.000 -2.293) 2.293 6.486 ( 0.000 0.000 1.292) 1.292 6.512 ( 0.000 0.000 -1.314) 1.314 7.055 ( 0.000 0.000 0.380) 0.380 7.066 ( 0.000 0.000 -0.701) 0.701 8.150 ( 0.000 0.000 0.986) 0.986 8.170 ( 0.000 0.000 -1.021) 1.021 8.250 ( 0.000 0.000 0.387) 0.387 8.257 ( 0.000 0.000 -0.360) 0.360 16.343 ( 0.000 0.000 0.921) 0.921 16.365 ( 0.000 0.000 -1.235) 1.235 16.794 ( 0.000 0.000 0.221) 0.221 16.799 ( 0.000 0.000 -0.259) 0.259 17.191 ( 0.000 0.000 1.237) 1.237 17.210 ( 0.000 0.000 -0.653) 0.653 19.124 ( 0.000 0.000 0.265) 0.265 19.143 ( 0.000 0.000 -1.619) 1.619 19.321 ( 0.000 0.000 0.579) 0.579 19.329 ( 0.000 0.000 -0.171) 0.171 19.424 ( 0.000 0.000 2.890) 2.890 19.498 ( 0.000 0.000 -4.489) 4.489 ======================= Grid point 139 (44/63) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.795 -15.814 5.794) 16.861 0.647 ( 0.039 -12.506 -2.432) 12.740 0.702 ( 3.972 -9.782 4.058) 11.311 0.758 ( 0.330 -7.088 -0.392) 7.106 0.893 ( 11.931 -20.440 1.817) 23.737 0.918 ( 14.442 -21.140 -1.514) 25.647 1.237 ( 1.024 -2.526 13.468) 13.741 1.310 ( 6.852 -1.973 1.001) 7.201 1.368 ( 11.620 -2.230 0.783) 11.858 1.556 ( 2.996 -3.268 -10.750) 11.629 1.830 ( -2.777 3.192 1.100) 4.371 1.861 ( -2.996 2.314 -2.160) 4.358 2.401 ( -2.107 5.458 1.733) 6.102 2.419 ( -1.411 4.545 -0.341) 4.771 2.465 ( -2.410 4.585 3.326) 6.156 2.478 ( -3.063 5.457 2.684) 6.809 2.507 ( -1.291 3.071 0.317) 3.346 2.540 ( -0.754 1.173 -4.002) 4.238 2.608 ( 3.013 1.268 0.589) 3.322 2.671 ( 1.745 4.758 -4.782) 6.968 2.889 ( 1.666 -4.163 5.652) 7.215 3.004 ( -0.152 -5.618 -5.422) 7.809 3.826 ( 0.816 -4.546 1.942) 5.010 3.867 ( -0.655 -4.033 -2.110) 4.598 4.107 ( 0.603 1.283 1.718) 2.228 4.140 ( -0.265 1.486 -1.591) 2.194 4.209 ( 2.027 -0.698 0.998) 2.365 4.232 ( 0.759 -0.951 -1.248) 1.743 4.798 ( -2.702 -0.546 2.320) 3.603 4.844 ( -2.724 -0.750 -2.176) 3.566 4.921 ( 3.461 0.488 0.896) 3.608 4.956 ( 3.313 0.943 -2.253) 4.116 5.271 ( -1.980 0.993 2.019) 2.997 5.313 ( -2.053 1.202 -2.199) 3.239 6.500 ( 1.402 -0.674 1.071) 1.888 6.523 ( 0.953 -0.677 -1.215) 1.686 7.044 ( -0.516 0.990 0.391) 1.183 7.055 ( -0.536 0.961 -0.707) 1.308 8.151 ( -0.021 -0.205 0.982) 1.003 8.172 ( -0.018 -0.166 -1.005) 1.019 8.242 ( -0.236 0.753 0.433) 0.900 8.250 ( -0.206 0.649 -0.426) 0.803 16.309 ( -3.837 0.913 0.866) 4.038 16.328 ( -4.060 1.014 -1.085) 4.323 16.819 ( 2.930 -0.770 0.570) 3.082 16.836 ( 5.093 -0.284 -1.297) 5.263 17.266 ( 6.845 -3.501 0.946) 7.746 17.281 ( 6.792 -3.126 -0.538) 7.496 19.097 ( -2.028 1.837 0.360) 2.760 19.116 ( -2.150 1.743 -1.533) 3.164 19.254 ( -11.478 -1.375 1.138) 11.616 19.280 ( -11.295 -1.540 -1.229) 11.465 19.493 ( 8.824 -0.357 0.446) 8.843 19.525 ( 7.751 1.996 -2.585) 8.411 ======================= Grid point 140 (45/63) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.914 -6.060 5.150) 8.005 0.810 ( -1.185 -11.133 1.248) 11.265 0.870 ( 0.412 -11.742 2.010) 11.920 0.927 ( -0.935 -14.489 -3.389) 14.910 1.236 ( 1.131 -3.393 9.642) 10.284 1.373 ( 5.052 -1.077 -4.843) 7.081 1.388 ( 8.595 -9.818 3.041) 13.398 1.444 ( 9.218 -14.409 -1.449) 17.167 1.629 ( 12.320 -10.638 3.824) 16.720 1.740 ( 8.465 -5.244 -6.645) 11.971 1.781 ( 0.515 -4.112 0.699) 4.203 1.795 ( 1.014 -4.427 -0.712) 4.597 2.253 ( -6.045 6.615 5.227) 10.374 2.297 ( -2.069 7.587 -0.057) 7.864 2.314 ( 0.628 7.828 0.446) 7.866 2.363 ( -4.901 5.554 -3.078) 8.021 2.421 ( 1.535 5.709 3.459) 6.850 2.500 ( 0.030 3.967 -4.449) 5.961 2.611 ( 4.356 2.895 0.495) 5.254 2.640 ( 3.589 3.363 -2.393) 5.470 2.958 ( -1.030 -3.127 5.278) 6.220 3.065 ( -3.106 -3.652 -5.168) 7.050 3.925 ( 0.758 -5.487 0.678) 5.581 3.937 ( -0.709 -4.590 -0.559) 4.678 4.090 ( 0.380 1.045 0.984) 1.486 4.109 ( -0.644 1.467 -0.947) 1.861 4.243 ( 1.942 -0.321 0.305) 1.992 4.253 ( 0.494 -0.552 -0.670) 0.999 4.784 ( -1.328 -1.004 2.207) 2.764 4.831 ( -0.888 -0.333 -2.259) 2.450 4.945 ( 2.961 1.122 0.634) 3.230 4.973 ( 3.210 1.590 -1.932) 4.070 5.215 ( -3.906 1.606 1.637) 4.530 5.250 ( -3.965 2.312 -1.746) 4.910 6.534 ( 2.021 -1.049 0.741) 2.395 6.552 ( 1.435 -1.074 -0.989) 2.047 7.015 ( -0.818 1.521 0.386) 1.770 7.026 ( -0.924 1.520 -0.690) 1.908 8.155 ( -0.157 -0.290 0.922) 0.980 8.173 ( -0.248 -0.098 -0.855) 0.896 8.225 ( -0.080 0.902 0.448) 1.010 8.235 ( -0.145 0.861 -0.549) 1.032 16.251 ( -3.677 0.538 0.672) 3.776 16.265 ( -4.035 0.686 -0.737) 4.159 16.874 ( 3.803 -1.033 0.907) 4.044 16.899 ( 5.418 0.186 -1.689) 5.678 17.418 ( 7.760 -4.058 0.440) 8.768 17.426 ( 7.692 -3.684 -0.298) 8.534 19.026 ( -3.724 2.649 0.573) 4.606 19.045 ( -3.424 2.807 -1.362) 4.633 19.129 ( -9.140 1.619 0.698) 9.309 19.152 ( -10.497 1.326 -1.445) 10.678 19.583 ( 6.439 -0.394 0.329) 6.459 19.606 ( 5.305 -1.820 -1.956) 5.939 ======================= Grid point 141 (46/63) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 2.006 -5.393 2.963) 6.472 0.915 ( 0.132 -4.705 -0.491) 4.733 1.086 ( -1.119 -12.120 1.840) 12.310 1.125 ( -1.710 -10.725 -2.043) 11.051 1.247 ( 0.817 2.167 6.401) 6.807 1.335 ( 0.306 5.116 -2.503) 5.704 1.535 ( 3.052 -0.434 5.399) 6.217 1.636 ( -1.239 1.390 -3.368) 3.849 1.754 ( 2.587 -7.942 0.749) 8.387 1.778 ( 1.952 -7.532 -1.082) 7.856 2.013 ( 1.128 1.244 2.206) 2.772 2.053 ( 3.268 -3.463 -1.432) 4.972 2.127 ( -1.954 2.344 1.185) 3.274 2.152 ( -3.402 5.228 -1.068) 6.329 2.285 ( 2.915 -1.056 1.422) 3.411 2.303 ( 6.895 -5.879 -0.553) 9.078 2.379 ( 3.119 0.366 1.129) 3.337 2.420 ( -0.204 4.497 -2.942) 5.378 2.641 ( 8.544 1.236 0.015) 8.632 2.647 ( 7.458 1.954 -0.562) 7.730 2.953 ( -5.023 -0.151 4.237) 6.574 3.038 ( -6.987 0.398 -4.123) 8.123 3.952 ( -1.667 1.093 0.334) 2.021 3.963 ( -1.696 1.033 -0.778) 2.132 4.116 ( 0.886 -3.461 0.480) 3.605 4.119 ( 0.817 -3.242 0.228) 3.351 4.253 ( 0.602 0.880 -0.047) 1.067 4.255 ( -0.153 0.629 -0.199) 0.677 4.806 ( 0.797 -1.784 1.474) 2.447 4.838 ( 0.893 -0.346 -1.630) 1.890 4.954 ( 2.170 1.077 0.286) 2.439 4.976 ( 2.215 1.788 -1.659) 3.295 5.142 ( -4.122 1.249 0.924) 4.405 5.162 ( -4.236 2.254 -0.986) 4.899 6.573 ( 1.687 -0.891 0.366) 1.942 6.583 ( 0.964 -0.845 -0.645) 1.435 6.983 ( -0.591 1.137 0.230) 1.302 6.991 ( -0.887 1.276 -0.532) 1.643 8.157 ( -0.237 -0.265 0.688) 0.775 8.168 ( -0.382 0.260 -0.314) 0.559 8.215 ( 0.185 0.316 0.099) 0.379 8.222 ( 0.034 0.591 -0.527) 0.793 16.215 ( -1.798 0.042 0.383) 1.839 16.223 ( -2.209 0.205 -0.346) 2.245 16.928 ( 2.485 -0.966 0.606) 2.734 16.944 ( 3.291 0.458 -1.036) 3.480 17.544 ( 4.586 -2.444 0.134) 5.198 17.547 ( 4.596 -2.207 -0.118) 5.100 18.942 ( -3.734 1.750 0.493) 4.153 18.959 ( -3.812 2.316 -1.138) 4.604 19.024 ( -3.724 1.913 0.094) 4.187 19.033 ( -5.056 1.787 -0.782) 5.419 19.654 ( 3.552 -1.151 0.551) 3.774 19.675 ( 2.169 -1.229 -1.479) 2.899 ======================= Grid point 142 (47/63) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.562 -0.501 0.001) 0.752 0.957 ( -0.562 0.501 0.001) 0.752 1.202 ( -2.605 -5.277 2.446) 6.373 1.202 ( 2.605 5.277 2.446) 6.373 1.244 ( -1.498 -6.187 -0.292) 6.373 1.244 ( 1.498 6.187 -0.292) 6.373 1.571 ( 2.016 -1.939 2.612) 3.827 1.571 ( -2.016 1.939 2.612) 3.827 1.887 ( 0.051 -2.159 -0.983) 2.373 1.887 ( -0.051 2.159 -0.983) 2.373 1.983 ( 0.791 -4.045 0.062) 4.122 1.983 ( -0.791 4.045 0.062) 4.122 2.083 ( -0.352 -0.340 -0.039) 0.492 2.083 ( 0.352 0.340 -0.039) 0.492 2.332 ( 0.586 -2.412 -0.321) 2.503 2.332 ( -0.586 2.412 -0.321) 2.503 2.446 ( -0.110 -0.298 0.063) 0.324 2.446 ( 0.110 0.298 0.063) 0.324 2.740 ( 0.128 -0.425 0.418) 0.610 2.740 ( -0.128 0.425 0.418) 0.610 2.912 ( 4.272 -2.529 -0.458) 4.986 2.912 ( -4.272 2.529 -0.458) 4.986 3.926 ( 0.212 -0.336 -0.236) 0.462 3.926 ( -0.212 0.336 -0.236) 0.462 4.167 ( 0.006 -0.147 0.357) 0.386 4.167 ( -0.006 0.147 0.357) 0.386 4.239 ( -0.312 -0.306 -0.085) 0.445 4.239 ( 0.312 0.306 -0.085) 0.445 4.841 ( 0.003 -1.183 0.102) 1.187 4.841 ( -0.003 1.183 0.102) 1.187 4.965 ( -0.365 -0.849 -0.969) 1.339 4.965 ( 0.365 0.849 -0.969) 1.339 5.108 ( 0.090 -0.496 0.018) 0.504 5.108 ( -0.090 0.496 0.018) 0.504 6.593 ( -0.406 0.049 -0.143) 0.434 6.593 ( 0.406 -0.049 -0.143) 0.434 6.972 ( 0.214 -0.125 -0.154) 0.292 6.972 ( -0.214 0.125 -0.154) 0.292 8.160 ( 0.032 -0.313 0.264) 0.411 8.160 ( -0.032 0.313 0.264) 0.411 8.216 ( 0.044 -0.190 -0.295) 0.354 8.216 ( -0.044 0.190 -0.295) 0.354 16.207 ( -0.213 0.083 0.038) 0.231 16.207 ( 0.213 -0.083 0.038) 0.231 16.955 ( -0.263 -0.719 -0.149) 0.780 16.955 ( 0.263 0.719 -0.149) 0.780 17.591 ( -0.060 -0.100 -0.005) 0.116 17.591 ( 0.060 0.100 -0.005) 0.116 18.909 ( 0.320 -0.389 -0.327) 0.601 18.909 ( -0.320 0.389 -0.327) 0.601 18.989 ( -0.458 -0.146 -0.272) 0.553 18.989 ( 0.458 0.146 -0.272) 0.553 19.691 ( -0.506 0.091 -0.348) 0.621 19.691 ( 0.506 -0.091 -0.348) 0.621 ======================= Grid point 148 (48/63) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 12.420 -0.000 3.244) 12.837 0.638 ( 4.161 -0.000 4.060) 5.814 0.716 ( 16.220 -0.000 0.250) 16.222 0.738 ( 7.329 -0.000 0.335) 7.336 0.833 ( 17.321 -0.000 2.345) 17.479 0.883 ( 18.398 -0.000 -3.690) 18.764 1.254 ( 5.459 -0.000 15.602) 16.530 1.401 ( 10.711 -0.000 0.819) 10.742 1.505 ( 13.575 -0.000 -3.821) 14.103 1.568 ( 5.274 -0.000 -8.989) 10.422 1.810 ( -5.512 0.000 0.553) 5.539 1.839 ( -4.000 0.000 -1.924) 4.439 2.411 ( -4.017 0.000 0.843) 4.104 2.430 ( -2.611 0.000 -0.800) 2.731 2.467 ( -4.798 0.000 1.636) 5.070 2.481 ( -4.090 0.000 0.255) 4.098 2.541 ( 0.001 -0.000 2.585) 2.585 2.561 ( 2.945 -0.000 -0.394) 2.971 2.624 ( 1.681 -0.000 1.191) 2.061 2.698 ( -3.412 0.000 -5.010) 6.061 2.884 ( 2.399 -0.000 3.932) 4.606 2.963 ( 1.252 -0.000 -3.699) 3.905 3.811 ( 3.097 -0.000 0.960) 3.243 3.833 ( 0.908 -0.000 -1.200) 1.505 4.123 ( 0.012 -0.000 1.160) 1.160 4.143 ( -1.429 0.000 -0.866) 1.671 4.236 ( 3.429 -0.000 -0.033) 3.430 4.240 ( 1.862 -0.000 -0.407) 1.906 4.762 ( -2.232 0.000 2.345) 3.237 4.811 ( -1.548 0.000 -2.522) 2.959 4.964 ( 3.163 -0.000 1.510) 3.505 5.001 ( 3.107 -0.000 -2.148) 3.777 5.249 ( -3.604 0.000 2.007) 4.125 5.290 ( -3.851 0.000 -2.148) 4.410 6.517 ( 2.522 -0.000 0.603) 2.593 6.533 ( 1.835 -0.000 -0.948) 2.066 7.043 ( -1.088 0.000 0.357) 1.145 7.053 ( -1.127 0.000 -0.691) 1.322 8.150 ( 0.029 -0.000 1.016) 1.016 8.171 ( 0.055 -0.000 -1.026) 1.028 8.243 ( -0.542 0.000 0.431) 0.693 8.252 ( -0.458 0.000 -0.416) 0.618 16.254 ( -6.137 0.000 0.802) 6.189 16.271 ( -6.513 0.000 -0.889) 6.573 16.862 ( 5.351 -0.000 1.737) 5.626 16.916 ( 8.094 -0.000 -4.214) 9.125 17.350 ( 11.946 -0.000 1.083) 11.995 17.368 ( 11.789 -0.000 -0.655) 11.808 19.061 ( -10.233 0.000 0.322) 10.238 19.068 ( -6.648 0.000 -0.507) 6.667 19.133 ( -6.369 0.000 -0.131) 6.370 19.142 ( -9.493 0.000 -0.761) 9.524 19.586 ( 7.624 -0.000 1.158) 7.711 19.618 ( 6.099 -0.000 -2.118) 6.456 ======================= Grid point 149 (49/63) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 2.409 -4.125 3.970) 6.211 0.719 ( 2.578 -4.088 1.607) 5.093 0.825 ( 12.672 0.451 1.833) 12.812 0.861 ( 11.972 -0.513 -1.764) 12.112 1.202 ( 9.914 -7.669 6.874) 14.295 1.263 ( 14.679 -16.075 -0.767) 21.783 1.389 ( 10.807 -7.517 4.275) 13.841 1.486 ( 6.316 2.959 -3.619) 7.858 1.676 ( 14.607 -5.110 0.714) 15.491 1.718 ( 4.278 -5.450 -0.362) 6.938 1.732 ( -2.092 0.037 -0.354) 2.122 1.793 ( 2.674 1.472 -4.529) 5.461 2.289 ( -6.748 6.371 3.517) 9.925 2.349 ( -5.739 4.934 -2.132) 7.863 2.400 ( -1.360 2.655 0.420) 3.013 2.408 ( -1.914 3.580 -0.216) 4.065 2.525 ( 0.114 2.999 1.598) 3.400 2.552 ( 0.256 2.864 -0.917) 3.018 2.653 ( 2.336 -0.291 0.087) 2.356 2.678 ( 0.481 -0.663 -2.214) 2.360 2.915 ( -0.360 -1.637 3.354) 3.749 2.984 ( -2.282 -2.224 -3.343) 4.618 3.884 ( 4.787 -2.949 0.042) 5.623 3.886 ( 3.317 -2.977 -0.097) 4.458 4.104 ( -1.724 1.115 0.577) 2.133 4.112 ( -2.526 0.971 -0.286) 2.721 4.262 ( 1.746 -0.001 0.298) 1.771 4.273 ( 3.120 0.294 -0.760) 3.225 4.756 ( -0.169 -1.035 2.501) 2.712 4.811 ( 0.008 -0.989 -2.979) 3.139 4.988 ( 1.995 0.694 1.411) 2.540 5.022 ( 1.862 0.835 -1.959) 2.829 5.189 ( -4.979 1.173 1.836) 5.435 5.227 ( -5.470 1.281 -1.884) 5.926 6.552 ( 2.988 -0.324 0.255) 3.017 6.561 ( 2.305 -0.407 -0.635) 2.425 7.021 ( -1.509 0.811 0.317) 1.742 7.031 ( -1.621 0.826 -0.655) 1.934 8.151 ( 0.019 -0.083 1.014) 1.018 8.171 ( 0.024 0.025 -0.973) 0.974 8.232 ( -0.545 0.449 0.466) 0.846 8.242 ( -0.479 0.436 -0.501) 0.818 16.193 ( -5.157 -0.784 0.600) 5.251 16.205 ( -5.575 -0.691 -0.562) 5.645 16.924 ( 5.636 0.309 2.380) 6.125 16.990 ( 6.913 1.618 -4.425) 8.366 17.497 ( 11.841 -0.616 0.735) 11.880 17.510 ( 11.726 -0.317 -0.512) 11.741 18.942 ( -12.467 -1.803 0.982) 12.635 18.966 ( -12.141 -1.594 -1.348) 12.319 19.060 ( -5.121 0.882 -0.244) 5.202 19.064 ( -4.914 1.130 -0.685) 5.089 19.662 ( 6.450 0.455 0.136) 6.467 19.673 ( 5.572 0.883 -0.946) 5.720 ======================= Grid point 150 (50/63) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 2.845 -6.202 2.378) 7.226 0.827 ( 1.310 -6.233 0.851) 6.425 0.984 ( 8.589 -4.241 1.449) 9.688 1.016 ( 6.899 -4.641 -1.783) 8.504 1.303 ( 4.279 1.022 9.334) 10.318 1.438 ( 1.006 4.979 -3.714) 6.292 1.581 ( 7.235 -4.100 1.185) 8.400 1.624 ( 2.984 -5.047 -2.479) 6.365 1.685 ( 3.368 -2.650 2.043) 4.748 1.726 ( 0.828 0.189 -1.684) 1.886 1.979 ( 7.808 -9.797 1.650) 12.636 2.019 ( 6.446 -5.948 -1.999) 8.996 2.124 ( -2.721 2.900 3.417) 5.244 2.186 ( -4.998 5.223 -2.506) 7.651 2.339 ( 0.111 2.406 0.300) 2.427 2.351 ( 0.732 3.359 -0.840) 3.539 2.444 ( -0.005 5.454 1.995) 5.808 2.486 ( -1.267 4.827 -2.224) 5.464 2.718 ( 6.271 -2.036 0.498) 6.612 2.727 ( 6.736 -2.143 -0.388) 7.079 2.907 ( -3.615 0.648 2.734) 4.579 2.965 ( -5.672 -0.342 -2.908) 6.383 3.958 ( 1.302 0.166 0.263) 1.339 3.968 ( 1.424 0.047 -0.787) 1.628 4.077 ( -0.001 -1.854 0.528) 1.928 4.081 ( -0.383 -1.702 0.208) 1.757 4.274 ( 1.323 0.761 0.647) 1.658 4.290 ( 2.227 1.309 -0.926) 2.744 4.787 ( 1.298 -1.657 2.154) 3.012 4.838 ( 1.314 -1.099 -2.860) 3.334 4.979 ( -1.060 1.372 1.350) 2.198 5.012 ( -0.626 1.473 -1.911) 2.492 5.117 ( -3.538 0.870 1.220) 3.842 5.143 ( -4.389 1.256 -1.292) 4.744 6.589 ( 2.610 -0.146 -0.049) 2.615 6.592 ( 2.006 -0.146 -0.290) 2.032 6.989 ( -1.448 0.892 0.163) 1.708 6.995 ( -1.735 1.020 -0.495) 2.072 8.153 ( 0.036 -0.109 0.905) 0.913 8.169 ( 0.006 0.216 -0.693) 0.726 8.220 ( -0.343 0.357 0.326) 0.593 8.230 ( -0.349 0.500 -0.552) 0.823 16.168 ( -3.221 -1.820 0.304) 3.712 16.173 ( -3.628 -1.674 -0.208) 4.001 16.968 ( 4.038 1.162 2.023) 4.664 17.018 ( 4.472 2.769 -2.935) 6.023 17.612 ( 8.465 1.002 0.367) 8.532 17.619 ( 8.466 1.278 -0.349) 8.569 18.854 ( -9.857 -3.267 0.638) 10.403 18.872 ( -10.503 -2.998 -1.080) 10.976 18.991 ( -3.926 1.089 -0.261) 4.083 18.995 ( -3.867 0.882 -0.542) 4.003 19.711 ( 4.967 1.157 0.075) 5.101 19.719 ( 4.675 1.042 -0.705) 4.842 ======================= Grid point 151 (51/63) ======================= q-point: ( 0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 1.325 -3.995 0.518) 4.241 0.936 ( 2.195 -3.894 0.139) 4.472 1.119 ( 3.095 -3.693 1.314) 4.994 1.145 ( 2.500 -4.690 -1.317) 5.475 1.323 ( 4.810 2.584 4.630) 7.159 1.354 ( 1.148 3.971 1.818) 4.516 1.617 ( 4.372 2.213 1.674) 5.178 1.635 ( 3.777 3.777 -0.556) 5.370 1.820 ( 1.853 -5.258 0.231) 5.580 1.844 ( 3.147 -6.630 -1.863) 7.572 1.971 ( -2.336 2.423 1.898) 3.864 2.007 ( -3.991 1.966 -1.631) 4.738 2.140 ( 1.405 3.384 0.497) 3.698 2.146 ( 1.523 4.004 -0.100) 4.285 2.302 ( -1.020 0.663 2.488) 2.769 2.355 ( -0.722 -0.487 -2.568) 2.712 2.397 ( -2.752 0.341 0.152) 2.777 2.408 ( -1.733 -1.433 -0.783) 2.381 2.780 ( -6.624 7.607 1.572) 10.209 2.799 ( -2.035 6.245 -0.039) 6.568 2.896 ( 2.561 -3.003 0.415) 3.968 2.918 ( 10.366 -6.102 -1.577) 12.132 3.925 ( -1.292 0.489 0.112) 1.386 3.931 ( -1.465 0.970 -0.483) 1.822 4.150 ( 2.703 -2.607 0.501) 3.789 4.155 ( 3.111 -2.344 -0.058) 3.896 4.265 ( 0.940 1.918 0.734) 2.259 4.280 ( 1.533 2.426 -0.775) 2.973 4.823 ( 0.334 -1.113 1.565) 1.949 4.858 ( 0.378 0.675 -1.685) 1.854 4.926 ( -4.596 -0.067 0.837) 4.672 4.958 ( -4.068 1.181 -2.133) 4.743 5.104 ( 0.975 -1.125 0.657) 1.627 5.119 ( 1.224 -0.375 -0.816) 1.518 6.602 ( 0.666 0.783 0.213) 1.050 6.610 ( 1.460 0.705 -0.538) 1.708 6.967 ( -1.144 0.215 -0.117) 1.170 6.968 ( -0.711 -0.030 -0.193) 0.737 8.157 ( 0.279 -0.262 0.672) 0.773 8.166 ( 0.301 0.288 -0.190) 0.458 8.213 ( -0.396 0.047 -0.029) 0.400 8.218 ( -0.387 0.386 -0.494) 0.736 16.175 ( -1.861 -2.204 0.141) 2.888 16.177 ( -1.495 -2.380 -0.035) 2.811 16.973 ( 1.379 2.025 1.222) 2.738 17.001 ( 1.666 3.437 -1.577) 4.132 17.646 ( 4.100 3.486 0.181) 5.385 17.651 ( 4.165 3.669 -0.234) 5.556 18.842 ( -4.570 -5.522 -0.146) 7.170 18.845 ( -5.349 -5.032 -0.355) 7.352 18.950 ( -2.448 -0.716 0.098) 2.553 18.958 ( -2.210 -0.881 -0.724) 2.486 19.731 ( 2.711 2.583 -0.071) 3.745 19.735 ( 3.245 2.020 -0.481) 3.852 ======================= Grid point 152 (52/63) ======================= q-point: (-0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -1.025 3.272 2.102) 4.022 0.964 ( 0.112 1.462 -0.715) 1.631 1.196 ( 1.426 -2.520 1.284) 3.167 1.210 ( 0.153 -0.877 -0.409) 0.980 1.309 ( 3.868 2.537 6.216) 7.748 1.385 ( 9.567 3.843 -0.974) 10.356 1.593 ( 4.475 7.008 1.738) 8.495 1.649 ( 3.287 1.156 -2.709) 4.414 1.835 ( -2.206 3.547 1.607) 4.475 1.869 ( -2.013 4.500 -1.182) 5.069 1.981 ( 0.781 -1.326 1.456) 2.118 2.004 ( 0.972 -4.994 -0.757) 5.144 2.101 ( 1.492 -0.302 1.346) 2.032 2.118 ( 1.370 -1.175 -0.167) 1.813 2.311 ( -1.992 2.326 0.171) 3.067 2.321 ( -1.962 -2.724 -0.904) 3.476 2.367 ( -5.503 2.791 0.724) 6.213 2.376 ( -5.346 4.570 -0.153) 7.035 2.539 ( -10.180 4.430 -0.170) 11.104 2.554 ( -9.233 6.006 -1.408) 11.104 3.008 ( 5.295 -0.836 4.357) 6.908 3.096 ( 6.979 -2.343 -4.314) 8.533 3.945 ( 1.549 -2.492 0.368) 2.957 3.956 ( 2.013 -3.065 -0.666) 3.727 4.165 ( -0.202 3.274 0.458) 3.312 4.169 ( 0.277 3.484 0.081) 3.496 4.253 ( 1.003 0.583 0.678) 1.344 4.268 ( 1.787 0.817 -0.816) 2.128 4.817 ( -1.524 0.813 1.255) 2.135 4.834 ( -0.625 0.406 0.138) 0.758 4.899 ( -3.446 -1.425 -0.702) 3.795 4.918 ( -3.061 -1.234 -1.944) 3.831 5.162 ( 3.086 -2.230 -0.068) 3.808 5.164 ( 2.984 -2.056 -0.298) 3.636 6.581 ( -0.595 1.689 0.680) 1.916 6.598 ( 0.003 1.631 -0.986) 1.906 6.967 ( -0.197 -1.087 0.293) 1.143 6.976 ( 0.106 -1.242 -0.566) 1.369 8.167 ( 0.564 0.349 0.427) 0.789 8.168 ( 0.681 -0.414 0.276) 0.843 8.208 ( -0.627 0.104 -0.285) 0.696 8.211 ( -0.492 -0.442 -0.478) 0.816 16.201 ( -0.286 -2.483 0.451) 2.539 16.209 ( 0.011 -2.680 -0.394) 2.709 16.936 ( -1.121 2.499 0.490) 2.783 16.948 ( -0.638 3.621 -0.662) 3.736 17.592 ( 0.075 6.024 0.130) 6.026 17.594 ( 0.185 6.110 -0.174) 6.115 18.912 ( 0.530 -5.885 0.421) 5.924 18.926 ( 1.179 -5.880 -1.010) 6.081 18.968 ( -1.186 -4.591 0.499) 4.768 18.985 ( -0.816 -5.431 -1.158) 5.613 19.688 ( 0.305 4.670 0.997) 4.785 19.716 ( 1.256 3.672 -1.782) 4.270 ======================= Grid point 153 (53/63) ======================= q-point: (-0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -0.514 4.784 6.016) 7.704 0.921 ( 0.367 3.763 -1.233) 3.977 1.146 ( 2.122 10.429 1.910) 10.813 1.187 ( 1.940 7.133 -2.099) 7.684 1.317 ( 5.773 3.908 8.406) 10.921 1.401 ( 6.754 6.332 -1.203) 9.336 1.477 ( -0.699 10.054 2.676) 10.428 1.589 ( -3.665 7.298 -6.459) 10.412 1.735 ( -3.125 10.918 0.900) 11.392 1.758 ( -1.605 5.771 -1.816) 6.259 1.871 ( -7.884 14.636 1.148) 16.664 1.888 ( -6.250 13.034 -0.407) 14.461 2.152 ( -2.739 -7.064 1.435) 7.711 2.165 ( -1.086 -8.054 -0.377) 8.135 2.236 ( 5.137 -4.924 5.679) 9.104 2.304 ( 2.334 -6.124 1.763) 6.786 2.362 ( 2.974 -2.940 -0.199) 4.186 2.410 ( -1.916 -7.134 -3.548) 8.195 2.485 ( -4.604 -3.745 -1.297) 6.075 2.504 ( -6.160 -5.030 -3.309) 8.614 3.027 ( 1.562 2.827 6.003) 6.817 3.148 ( 2.532 2.076 -5.916) 6.762 4.009 ( 3.038 -0.594 0.662) 3.165 4.019 ( 3.078 2.158 -0.185) 3.763 4.085 ( -2.143 2.551 -0.083) 3.333 4.088 ( -2.013 2.698 -0.357) 3.385 4.243 ( -0.349 1.246 1.207) 1.769 4.269 ( 0.677 1.153 -1.373) 1.916 4.806 ( 0.905 -0.151 2.152) 2.339 4.836 ( 0.769 -0.741 0.054) 1.069 4.890 ( -2.539 -1.477 -1.191) 3.169 4.909 ( -2.920 -1.565 -2.169) 3.960 5.223 ( 2.187 -1.804 0.646) 2.907 5.241 ( 2.095 -2.995 -1.032) 3.798 6.542 ( -0.832 1.861 1.004) 2.272 6.565 ( -0.517 1.827 -1.231) 2.263 6.992 ( 0.214 -1.830 0.463) 1.900 7.004 ( 0.309 -1.834 -0.730) 1.998 8.164 ( 0.277 0.544 0.856) 1.052 8.180 ( 0.589 0.207 -0.667) 0.914 8.207 ( -0.476 -0.972 0.451) 1.172 8.219 ( -0.165 -1.029 -0.700) 1.255 16.248 ( 0.865 -2.765 0.692) 2.979 16.262 ( 1.053 -2.969 -0.750) 3.238 16.876 ( -2.040 2.420 0.102) 3.167 16.879 ( -1.373 3.149 -0.205) 3.441 17.463 ( -2.128 7.820 0.239) 8.108 17.468 ( -2.038 7.671 -0.205) 7.940 18.998 ( 1.231 -3.618 0.398) 3.842 19.013 ( 1.171 -3.802 -1.061) 4.118 19.098 ( 2.104 -9.577 1.538) 9.925 19.139 ( 3.115 -10.206 -2.503) 10.961 19.589 ( -1.819 6.336 1.954) 6.876 19.642 ( -0.698 5.837 -3.397) 6.790 ======================= Grid point 154 (54/63) ======================= q-point: (-0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.000 5.671 7.084) 9.074 0.844 ( -0.000 6.477 -0.817) 6.529 0.923 ( -0.000 18.866 4.165) 19.321 1.011 ( -0.000 16.373 -4.535) 16.989 1.207 ( -0.000 22.308 3.125) 22.526 1.228 ( -0.000 28.031 0.196) 28.032 1.327 ( -0.000 5.662 0.449) 5.680 1.337 ( -0.000 4.835 -0.549) 4.867 1.354 ( -0.000 12.358 11.669) 16.997 1.595 ( -0.000 4.150 -10.488) 11.279 1.797 ( 0.000 -1.673 1.858) 2.500 1.837 ( 0.000 -2.072 -2.318) 3.109 2.286 ( 0.000 -9.097 2.324) 9.389 2.309 ( 0.000 -9.072 -0.650) 9.096 2.393 ( 0.000 -8.165 6.507) 10.441 2.398 ( 0.000 -4.476 4.266) 6.183 2.469 ( 0.000 -4.101 0.136) 4.103 2.516 ( 0.000 -3.034 -3.300) 4.483 2.525 ( 0.000 -5.548 -2.961) 6.289 2.540 ( 0.000 -7.217 -7.408) 10.342 2.966 ( -0.000 5.160 6.890) 8.608 3.100 ( -0.000 5.083 -6.362) 8.143 3.924 ( -0.000 7.294 1.872) 7.530 3.961 ( -0.000 6.429 -1.836) 6.686 4.075 ( 0.000 -2.054 1.657) 2.639 4.110 ( 0.000 -2.210 -1.976) 2.965 4.215 ( -0.000 1.426 1.618) 2.157 4.249 ( -0.000 1.487 -1.706) 2.263 4.822 ( 0.000 -0.007 2.839) 2.839 4.867 ( 0.000 -1.574 1.861) 2.437 4.886 ( -0.000 0.034 -3.598) 3.598 4.911 ( 0.000 -1.512 -2.453) 2.881 5.262 ( 0.000 -1.440 1.516) 2.091 5.297 ( 0.000 -2.288 -1.825) 2.926 6.509 ( -0.000 1.423 1.191) 1.856 6.534 ( -0.000 1.371 -1.306) 1.893 7.024 ( 0.000 -1.725 0.448) 1.782 7.036 ( 0.000 -1.673 -0.736) 1.828 8.157 ( -0.000 0.444 0.949) 1.048 8.176 ( -0.000 0.392 -0.972) 1.048 8.225 ( 0.000 -1.299 0.544) 1.408 8.237 ( 0.000 -1.098 -0.563) 1.234 16.300 ( 0.000 -2.499 0.835) 2.635 16.319 ( 0.000 -2.669 -1.028) 2.860 16.826 ( -0.000 1.841 0.001) 1.841 16.826 ( -0.000 2.028 -0.016) 2.028 17.319 ( -0.000 7.228 0.547) 7.249 17.329 ( -0.000 6.867 -0.330) 6.875 19.064 ( 0.000 -3.378 0.428) 3.405 19.081 ( 0.000 -3.562 -1.322) 3.799 19.273 ( 0.000 -8.690 2.362) 9.006 19.334 ( 0.000 -9.458 -3.692) 10.153 19.455 ( -0.000 7.315 2.335) 7.679 19.518 ( -0.000 7.926 -4.307) 9.021 ======================= Grid point 157 (55/63) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 2.991 -0.000 2.839) 4.124 0.694 ( 1.131 -0.000 2.298) 2.561 1.025 ( 10.620 -0.000 3.652) 11.231 1.063 ( 13.195 -0.000 -0.820) 13.220 1.266 ( 16.313 -0.000 0.314) 16.316 1.278 ( 14.349 -0.000 -1.175) 14.397 1.431 ( 7.406 -0.000 8.263) 11.096 1.576 ( 1.473 -0.000 -5.299) 5.500 1.683 ( 1.017 -0.000 0.781) 1.282 1.693 ( 2.524 -0.000 -0.016) 2.524 1.829 ( 13.507 -0.000 0.634) 13.522 1.879 ( 10.546 -0.000 -3.981) 11.272 2.275 ( -7.178 0.000 2.450) 7.584 2.330 ( -6.529 0.000 -2.526) 7.000 2.388 ( -4.159 0.000 0.358) 4.174 2.392 ( -3.607 0.000 0.173) 3.612 2.526 ( 0.273 -0.000 1.797) 1.818 2.560 ( -2.611 0.000 -1.299) 2.917 2.697 ( 5.197 -0.000 0.448) 5.216 2.715 ( 6.028 -0.000 -1.218) 6.150 2.884 ( -2.445 0.000 2.310) 3.363 2.930 ( -4.312 0.000 -2.144) 4.816 3.920 ( 6.674 -0.000 0.550) 6.697 3.934 ( 7.363 -0.000 -0.763) 7.403 4.081 ( -3.772 0.000 0.334) 3.787 4.082 ( -3.940 0.000 0.184) 3.944 4.284 ( 1.907 -0.000 1.145) 2.224 4.312 ( 2.985 -0.000 -1.579) 3.376 4.756 ( 1.757 -0.000 2.554) 3.100 4.811 ( 1.588 -0.000 -2.890) 3.298 5.010 ( 0.618 -0.000 1.245) 1.390 5.039 ( -0.431 0.000 -1.571) 1.629 5.138 ( -5.543 0.000 1.276) 5.688 5.167 ( -6.883 0.000 -1.571) 7.060 6.587 ( 3.534 -0.000 -0.182) 3.538 6.588 ( 2.853 -0.000 -0.247) 2.863 7.007 ( -2.049 0.000 0.244) 2.064 7.016 ( -2.220 0.000 -0.601) 2.300 8.151 ( 0.112 -0.000 1.085) 1.091 8.173 ( 0.150 -0.000 -1.032) 1.043 8.228 ( -0.695 0.000 0.532) 0.875 8.239 ( -0.580 0.000 -0.549) 0.799 16.131 ( -4.226 0.000 0.452) 4.250 16.139 ( -4.634 0.000 -0.327) 4.646 16.995 ( 5.749 -0.000 3.254) 6.606 17.079 ( 5.783 -0.000 -5.344) 7.874 17.631 ( 11.623 -0.000 0.775) 11.649 17.645 ( 11.479 -0.000 -0.595) 11.495 18.777 ( -12.718 0.000 1.268) 12.781 18.804 ( -12.978 0.000 -1.328) 13.046 19.017 ( -4.365 0.000 -0.337) 4.378 19.020 ( -4.927 0.000 -0.631) 4.968 19.736 ( 5.879 -0.000 -0.146) 5.881 19.737 ( 4.624 -0.000 -0.272) 4.632 ======================= Grid point 158 (56/63) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 1.563 -4.605 2.852) 5.638 0.766 ( 3.966 -4.181 1.019) 5.852 1.098 ( 8.916 2.651 2.002) 9.514 1.123 ( 10.255 4.860 -0.861) 11.381 1.378 ( 4.978 1.801 6.840) 8.650 1.485 ( 0.821 -0.496 -3.430) 3.561 1.543 ( 5.023 -7.436 0.744) 9.004 1.576 ( 2.426 -3.946 -2.012) 5.050 1.712 ( 4.670 -1.136 2.779) 5.552 1.767 ( 4.264 -0.179 -2.646) 5.021 1.987 ( 10.938 -0.869 1.937) 11.142 2.030 ( 7.651 -1.582 -1.770) 8.011 2.153 ( -3.076 3.232 2.260) 5.001 2.212 ( -4.640 4.177 -2.922) 6.893 2.332 ( -4.563 0.205 1.481) 4.802 2.362 ( -3.029 -0.157 -1.354) 3.322 2.523 ( 0.736 2.738 1.169) 3.067 2.543 ( 0.236 2.045 -0.653) 2.160 2.749 ( 4.918 -0.748 0.985) 5.071 2.769 ( 5.085 -0.160 -0.741) 5.141 2.878 ( -0.820 -1.409 0.790) 1.812 2.898 ( -3.481 -1.469 -1.047) 3.920 3.973 ( -2.985 1.113 0.002) 3.185 3.977 ( -2.595 0.704 -0.428) 2.723 4.067 ( 4.625 -1.295 0.902) 4.887 4.079 ( 6.268 -1.286 -0.258) 6.404 4.302 ( 1.685 0.408 1.501) 2.293 4.335 ( 2.186 0.822 -1.753) 2.920 4.789 ( 2.440 -0.678 2.406) 3.493 4.842 ( 2.289 -0.677 -2.793) 3.675 4.977 ( -4.574 2.100 1.367) 5.215 5.006 ( -4.075 0.884 -1.383) 4.393 5.083 ( -3.830 -0.085 0.573) 3.874 5.103 ( -2.838 -0.753 -1.324) 3.221 6.619 ( 2.648 0.244 0.133) 2.662 6.625 ( 3.371 0.256 -0.544) 3.425 6.979 ( -2.093 0.399 0.083) 2.132 6.984 ( -2.416 0.495 -0.433) 2.504 8.153 ( 0.152 -0.025 1.078) 1.089 8.174 ( 0.193 0.131 -0.945) 0.974 8.219 ( -0.568 0.191 0.517) 0.791 8.231 ( -0.476 0.265 -0.616) 0.822 16.104 ( -2.694 -1.471 0.220) 3.077 16.107 ( -3.048 -1.383 -0.062) 3.347 17.041 ( 4.358 1.501 3.040) 5.521 17.113 ( 3.993 2.504 -4.166) 6.290 17.736 ( 8.635 1.560 0.528) 8.791 17.747 ( 8.545 1.740 -0.535) 8.736 18.673 ( -10.489 -3.490 0.906) 11.092 18.692 ( -10.880 -3.068 -0.956) 11.345 18.961 ( -4.207 0.589 -0.235) 4.254 18.965 ( -3.669 0.525 -0.677) 3.768 19.780 ( 4.112 0.729 0.371) 4.193 19.790 ( 4.798 0.867 -0.668) 4.921 ======================= Grid point 159 (57/63) ======================= q-point: ( 0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 1.854 -6.399 2.678) 7.181 0.893 ( 3.568 -5.069 -0.555) 6.224 1.153 ( 4.936 0.407 0.045) 4.953 1.156 ( 5.047 1.933 -0.464) 5.424 1.392 ( 3.306 0.243 3.757) 5.010 1.409 ( -2.368 4.146 1.626) 5.044 1.659 ( 1.893 -2.834 2.131) 4.019 1.712 ( 4.567 -2.813 -2.708) 6.009 1.797 ( 3.670 -1.981 0.744) 4.236 1.812 ( 5.008 -0.737 -0.723) 5.113 1.975 ( -4.265 1.823 0.758) 4.699 1.990 ( -3.132 2.627 -0.467) 4.114 2.187 ( 3.367 -0.080 0.760) 3.452 2.204 ( 3.561 1.291 -0.638) 3.841 2.290 ( -2.686 -1.308 1.336) 3.273 2.328 ( -1.823 0.869 -2.063) 2.887 2.430 ( -0.788 7.173 1.667) 7.406 2.464 ( -0.378 6.824 -1.620) 7.024 2.780 ( -5.525 0.799 1.940) 5.910 2.816 ( -6.205 0.762 -1.663) 6.469 2.920 ( 9.368 -2.159 2.301) 9.885 2.963 ( 9.957 -3.197 -1.932) 10.634 3.894 ( -5.218 0.216 0.576) 5.254 3.907 ( -4.824 0.463 -0.742) 4.903 4.172 ( 7.060 -1.273 0.768) 7.215 4.186 ( 7.039 -1.035 -0.594) 7.140 4.305 ( 1.240 1.420 1.343) 2.314 4.332 ( 1.095 1.857 -1.347) 2.542 4.817 ( 0.588 -0.238 2.231) 2.320 4.868 ( -0.624 -0.321 -1.952) 2.074 4.879 ( -4.535 1.861 1.152) 5.036 4.923 ( -5.342 1.244 -2.374) 5.977 5.083 ( -0.175 -2.160 1.271) 2.512 5.113 ( 0.400 -1.592 -1.717) 2.376 6.631 ( 1.475 1.224 0.547) 1.993 6.647 ( 2.194 1.199 -0.962) 2.679 6.953 ( -1.776 0.137 -0.057) 1.782 6.955 ( -1.336 -0.074 -0.244) 1.360 8.157 ( 0.275 -0.188 0.993) 1.048 8.174 ( 0.425 0.131 -0.685) 0.817 8.210 ( -0.576 0.242 0.350) 0.716 8.220 ( -0.413 0.427 -0.651) 0.881 16.112 ( -1.757 -2.477 0.206) 3.044 16.115 ( -1.497 -2.629 -0.048) 3.026 17.039 ( 2.140 3.216 2.273) 4.482 17.090 ( 1.978 4.395 -2.716) 5.532 17.766 ( 4.901 4.119 0.296) 6.410 17.774 ( 4.880 4.286 -0.421) 6.509 18.664 ( -6.336 -7.250 0.177) 9.630 18.669 ( -6.753 -6.577 -0.326) 9.432 18.917 ( -2.504 -0.142 0.113) 2.510 18.927 ( -2.185 -0.133 -0.857) 2.351 19.803 ( 3.019 1.581 0.184) 3.413 19.809 ( 3.102 2.428 -0.481) 3.969 ======================= Grid point 160 (58/63) ======================= q-point: (-0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.435 -1.486 1.347) 2.052 0.970 ( 0.689 -1.134 -0.353) 1.373 1.184 ( 1.752 -1.127 0.021) 2.083 1.195 ( 1.711 -1.264 -1.064) 2.379 1.338 ( -0.392 1.577 8.766) 8.916 1.470 ( 4.974 -3.090 -3.606) 6.877 1.708 ( 1.221 -0.061 3.650) 3.850 1.761 ( 5.663 1.861 -1.111) 6.064 1.837 ( 0.295 0.757 -0.037) 0.814 1.859 ( -1.504 -1.612 -1.813) 2.854 1.959 ( -0.056 -3.004 0.698) 3.085 1.973 ( 1.917 -0.951 -0.668) 2.242 2.159 ( 0.035 4.344 1.294) 4.532 2.173 ( 0.637 3.858 -0.078) 3.911 2.272 ( -0.578 4.003 3.591) 5.408 2.307 ( -2.572 -2.095 0.766) 3.405 2.345 ( -2.924 0.556 -1.447) 3.310 2.362 ( 0.673 4.078 -3.493) 5.412 2.602 ( -6.504 11.470 1.776) 13.305 2.637 ( -5.761 11.337 -1.549) 12.811 3.043 ( 4.397 -1.572 3.747) 5.987 3.118 ( 5.232 -3.342 -3.676) 7.215 3.892 ( -1.090 -4.265 0.264) 4.410 3.899 ( -1.032 -3.959 -0.357) 4.107 4.230 ( 3.364 2.580 0.546) 4.275 4.240 ( 3.288 2.677 -0.415) 4.260 4.282 ( 0.181 1.678 1.144) 2.039 4.304 ( 0.191 1.559 -1.056) 1.892 4.796 ( -2.831 -0.239 2.220) 3.606 4.832 ( -0.658 0.486 2.008) 2.169 4.849 ( -2.584 -0.572 -2.491) 3.634 4.885 ( -0.704 0.323 -2.693) 2.802 5.136 ( 1.025 -3.337 0.734) 3.568 5.156 ( 1.180 -2.321 -1.295) 2.908 6.611 ( 0.199 2.209 0.882) 2.387 6.633 ( 0.589 2.211 -1.292) 2.628 6.946 ( -0.576 -0.868 0.339) 1.096 6.955 ( -0.330 -1.030 -0.579) 1.227 8.167 ( 0.408 -0.561 0.899) 1.135 8.180 ( 0.806 0.169 -0.113) 0.831 8.199 ( -0.817 0.014 -0.109) 0.824 8.208 ( -0.423 0.554 -0.706) 0.993 16.145 ( -0.696 -3.190 0.442) 3.295 16.153 ( -0.554 -3.391 -0.319) 3.451 16.990 ( 0.255 4.239 1.502) 4.504 17.022 ( 0.328 5.262 -1.649) 5.524 17.713 ( 1.599 6.787 0.190) 6.976 17.718 ( 1.618 6.887 -0.328) 7.082 18.754 ( -2.218 -9.890 0.440) 10.146 18.766 ( -1.875 -10.780 -0.812) 10.972 18.914 ( -0.808 -1.695 0.266) 1.897 18.925 ( -0.742 -1.684 -0.878) 2.039 19.778 ( 1.198 4.475 0.414) 4.651 19.791 ( 1.388 3.074 -0.892) 3.488 ======================= Grid point 161 (59/63) ======================= q-point: (-0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -0.000 3.950 3.476) 5.262 0.965 ( -0.000 1.622 -0.867) 1.839 1.211 ( 0.000 -0.212 0.273) 0.345 1.228 ( 0.000 -0.719 -1.387) 1.562 1.348 ( 0.000 -1.717 11.683) 11.808 1.559 ( 0.000 -2.639 -9.237) 9.606 1.643 ( -0.000 9.047 3.720) 9.782 1.705 ( -0.000 11.905 -2.665) 12.199 1.819 ( -0.000 1.779 0.988) 2.035 1.834 ( -0.000 2.660 -0.582) 2.723 2.026 ( 0.000 -4.686 1.191) 4.835 2.042 ( 0.000 -5.611 -0.588) 5.642 2.074 ( -0.000 9.243 1.901) 9.437 2.107 ( -0.000 10.991 -1.361) 11.075 2.212 ( 0.000 -0.779 7.363) 7.405 2.283 ( -0.000 3.364 1.470) 3.671 2.304 ( -0.000 0.280 -0.599) 0.661 2.359 ( 0.000 -2.532 -6.863) 7.315 2.382 ( -0.000 3.175 3.294) 4.575 2.455 ( -0.000 2.773 -3.858) 4.751 3.069 ( -0.000 0.893 5.260) 5.335 3.176 ( 0.000 -0.578 -5.340) 5.371 3.968 ( 0.000 -4.713 0.774) 4.776 3.985 ( 0.000 -5.611 -0.953) 5.691 4.161 ( -0.000 6.441 0.812) 6.492 4.175 ( -0.000 5.967 -0.521) 5.990 4.265 ( -0.000 1.289 1.364) 1.876 4.293 ( -0.000 0.939 -1.384) 1.673 4.796 ( 0.000 -1.250 2.510) 2.804 4.828 ( 0.000 -0.417 2.172) 2.211 4.851 ( 0.000 -1.425 -2.985) 3.308 4.877 ( 0.000 -0.168 -2.662) 2.667 5.200 ( 0.000 -3.453 -0.109) 3.455 5.202 ( 0.000 -2.276 -0.432) 2.317 6.573 ( -0.000 2.381 1.026) 2.593 6.597 ( -0.000 2.375 -1.349) 2.731 6.964 ( 0.000 -1.618 0.489) 1.690 6.977 ( 0.000 -1.676 -0.726) 1.827 8.177 ( -0.000 0.735 0.844) 1.119 8.183 ( 0.000 -1.071 0.866) 1.377 8.194 ( -0.000 0.660 -0.863) 1.086 8.201 ( 0.000 -0.894 -0.904) 1.272 16.197 ( 0.000 -3.516 0.614) 3.570 16.209 ( 0.000 -3.744 -0.576) 3.788 16.921 ( -0.000 4.008 0.874) 4.102 16.939 ( -0.000 4.794 -0.909) 4.879 17.593 ( -0.000 8.560 0.184) 8.562 17.597 ( -0.000 8.586 -0.261) 8.590 18.923 ( 0.000 -11.670 1.168) 11.729 18.949 ( 0.000 -3.024 0.301) 3.039 18.954 ( 0.000 -12.688 -1.869) 12.825 18.961 ( 0.000 -3.109 -0.891) 3.234 19.694 ( -0.000 6.434 1.505) 6.608 19.733 ( -0.000 4.942 -2.396) 5.492 ======================= Grid point 166 (60/63) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 1.490 -0.000 4.549) 4.787 0.778 ( 4.309 -0.000 -0.886) 4.399 1.221 ( 7.373 -0.000 4.391) 8.581 1.283 ( 7.042 -0.000 -2.191) 7.375 1.465 ( 0.497 -0.000 0.208) 0.538 1.467 ( -1.708 0.000 3.399) 3.804 1.495 ( 3.203 -0.000 -1.042) 3.368 1.540 ( 1.182 -0.000 -1.930) 2.263 1.750 ( 4.016 -0.000 3.970) 5.647 1.824 ( 5.538 -0.000 -3.485) 6.543 2.109 ( -1.916 0.000 -1.416) 2.382 2.111 ( 0.809 -0.000 -1.274) 1.509 2.149 ( 4.663 -0.000 5.062) 6.882 2.214 ( 6.424 -0.000 -0.274) 6.430 2.305 ( -2.825 0.000 -1.547) 3.221 2.309 ( -0.075 0.000 -0.815) 0.819 2.559 ( 1.465 -0.000 0.498) 1.547 2.559 ( 1.870 -0.000 0.347) 1.902 2.749 ( -5.652 0.000 0.120) 5.653 2.759 ( -7.725 0.000 -0.816) 7.768 2.893 ( 7.575 -0.000 1.194) 7.668 2.910 ( 7.740 -0.000 -0.503) 7.756 3.917 ( -7.041 0.000 0.555) 7.062 3.930 ( -6.138 0.000 -0.745) 6.183 4.147 ( 9.529 -0.000 1.067) 9.588 4.164 ( 9.104 -0.000 -0.691) 9.130 4.324 ( 1.897 -0.000 1.739) 2.574 4.361 ( 1.259 -0.000 -1.870) 2.254 4.814 ( 2.466 -0.000 2.454) 3.478 4.867 ( 2.730 -0.000 -2.710) 3.847 4.926 ( -7.790 0.000 1.352) 7.906 4.952 ( -6.547 0.000 -1.311) 6.677 5.039 ( -2.629 0.000 1.238) 2.906 5.075 ( -0.896 0.000 -2.252) 2.424 6.652 ( 2.578 -0.000 0.513) 2.628 6.667 ( 3.306 -0.000 -0.977) 3.447 6.957 ( -2.140 0.000 -0.068) 2.141 6.959 ( -2.560 0.000 -0.264) 2.574 8.155 ( 0.138 -0.000 1.160) 1.169 8.177 ( 0.169 -0.000 -1.040) 1.054 8.215 ( -0.442 0.000 0.622) 0.763 8.228 ( -0.365 0.000 -0.683) 0.775 16.068 ( -1.568 0.000 0.094) 1.571 16.068 ( -1.835 0.000 0.088) 1.837 17.100 ( 3.374 -0.000 3.248) 4.684 17.173 ( 2.757 -0.000 -4.090) 4.933 17.835 ( 6.197 -0.000 0.502) 6.218 17.846 ( 6.085 -0.000 -0.593) 6.114 18.536 ( -8.057 0.000 1.012) 8.121 18.555 ( -8.389 0.000 -0.831) 8.430 18.920 ( -3.498 0.000 0.063) 3.499 18.931 ( -2.980 0.000 -0.981) 3.138 19.826 ( 3.092 -0.000 0.985) 3.245 19.847 ( 3.787 -0.000 -1.103) 3.945 ======================= Grid point 167 (61/63) ======================= q-point: ( 0.50 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 1.146 -4.974 5.093) 7.211 0.856 ( 2.869 -3.905 -2.313) 5.370 1.251 ( 4.581 4.513 1.547) 6.614 1.278 ( 3.743 6.277 -1.333) 7.429 1.412 ( -0.614 0.473 1.465) 1.658 1.424 ( -2.890 1.478 0.134) 3.249 1.595 ( -0.133 -5.486 3.826) 6.690 1.646 ( 2.126 -7.876 -1.690) 8.331 1.815 ( 2.863 -3.026 2.778) 5.007 1.874 ( 4.577 1.151 -1.797) 5.050 1.982 ( -4.695 5.235 0.979) 7.099 2.027 ( -2.787 5.808 -3.059) 7.131 2.196 ( -0.751 -1.140 3.275) 3.549 2.268 ( 0.746 1.153 -3.586) 3.840 2.305 ( 5.807 2.814 2.326) 6.859 2.343 ( 3.788 1.907 -1.284) 4.431 2.538 ( -0.017 5.197 1.479) 5.403 2.565 ( 1.500 3.859 -1.091) 4.282 2.695 ( -5.284 -3.399 0.902) 6.347 2.716 ( -5.130 -5.097 -1.042) 7.306 2.985 ( 6.214 -1.128 1.672) 6.533 3.012 ( 6.222 -2.222 -0.992) 6.681 3.837 ( -5.029 0.605 0.966) 5.157 3.858 ( -4.557 0.688 -1.113) 4.741 4.247 ( 6.685 -0.145 0.522) 6.707 4.253 ( 5.721 -0.414 -0.011) 5.736 4.343 ( 2.345 1.057 0.664) 2.656 4.360 ( -0.212 1.019 -0.979) 1.429 4.811 ( -3.755 0.961 2.107) 4.412 4.850 ( -0.972 0.813 1.542) 1.996 4.863 ( -4.001 0.647 -1.775) 4.425 4.904 ( 0.590 0.317 -2.535) 2.622 5.037 ( -0.979 -2.245 1.913) 3.108 5.083 ( -0.303 -1.757 -2.622) 3.171 6.668 ( 1.383 1.007 0.848) 1.910 6.690 ( 1.923 1.023 -1.374) 2.575 6.934 ( -1.592 -0.041 0.064) 1.594 6.938 ( -1.211 -0.157 -0.322) 1.263 8.157 ( 0.116 -0.105 1.158) 1.169 8.179 ( 0.182 -0.038 -1.010) 1.027 8.209 ( -0.293 0.270 0.630) 0.746 8.223 ( -0.209 0.280 -0.727) 0.807 16.065 ( -0.849 -1.422 0.236) 1.672 16.068 ( -0.708 -1.503 -0.053) 1.662 17.109 ( 1.572 2.342 2.859) 4.016 17.171 ( 1.273 2.993 -3.325) 4.651 17.867 ( 2.968 2.448 0.361) 3.864 17.876 ( 2.919 2.555 -0.540) 3.917 18.503 ( -4.075 -4.555 0.663) 6.147 18.515 ( -4.274 -4.083 -0.487) 5.931 18.890 ( -1.755 -0.110 0.299) 1.783 18.904 ( -1.495 -0.024 -1.122) 1.869 19.848 ( 1.695 0.708 1.037) 2.110 19.870 ( 1.967 1.322 -1.130) 2.626 ======================= Grid point 168 (62/63) ======================= q-point: (-0.38 -0.62 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 -6.245 3.709) 7.264 0.939 ( 0.000 -3.608 -1.490) 3.904 1.203 ( -0.000 2.708 0.085) 2.709 1.218 ( -0.000 2.942 -1.454) 3.282 1.378 ( -0.000 2.778 3.845) 4.744 1.438 ( 0.000 -3.082 -2.180) 3.775 1.668 ( 0.000 -3.875 7.809) 8.718 1.777 ( 0.000 -5.881 -3.369) 6.778 1.826 ( -0.000 4.225 3.972) 5.799 1.896 ( 0.000 -4.068 1.984) 4.526 1.907 ( -0.000 5.683 -4.153) 7.039 1.956 ( 0.000 -2.479 -3.761) 4.505 2.196 ( -0.000 0.409 2.471) 2.504 2.238 ( -0.000 3.925 -1.097) 4.076 2.294 ( -0.000 1.028 0.989) 1.426 2.323 ( -0.000 1.389 -1.523) 2.061 2.415 ( -0.000 8.887 2.837) 9.328 2.471 ( -0.000 7.406 -2.624) 7.857 2.690 ( -0.000 2.693 1.980) 3.343 2.726 ( -0.000 2.440 -1.557) 2.894 3.047 ( 0.000 -1.552 2.668) 3.087 3.098 ( 0.000 -3.259 -2.320) 4.000 3.819 ( 0.000 -2.431 0.832) 2.569 3.837 ( 0.000 -1.814 -0.896) 2.023 4.283 ( 0.000 -0.150 1.078) 1.089 4.303 ( 0.000 -0.230 -0.866) 0.896 4.316 ( -0.000 3.091 0.366) 3.113 4.324 ( -0.000 3.102 -0.429) 3.132 4.772 ( -0.000 0.146 2.406) 2.411 4.826 ( -0.000 0.036 -2.933) 2.933 4.841 ( -0.000 0.872 2.614) 2.755 4.897 ( -0.000 0.985 -2.880) 3.044 5.083 ( 0.000 -3.552 1.514) 3.862 5.120 ( 0.000 -2.651 -2.166) 3.423 6.649 ( -0.000 2.027 0.977) 2.250 6.674 ( -0.000 2.080 -1.496) 2.562 6.930 ( 0.000 -0.524 0.310) 0.608 6.938 ( 0.000 -0.670 -0.522) 0.849 8.161 ( 0.000 -0.344 1.111) 1.163 8.183 ( 0.000 -0.282 -1.040) 1.077 8.200 ( -0.000 0.583 0.716) 0.924 8.215 ( -0.000 0.529 -0.772) 0.936 16.093 ( 0.000 -2.566 0.361) 2.591 16.099 ( 0.000 -2.717 -0.193) 2.724 17.063 ( -0.000 4.108 2.245) 4.681 17.111 ( -0.000 5.033 -2.487) 5.614 17.822 ( -0.000 5.043 0.249) 5.049 17.829 ( -0.000 5.164 -0.442) 5.183 18.590 ( 0.000 -8.262 0.041) 8.262 18.591 ( 0.000 -8.329 -0.080) 8.329 18.888 ( 0.000 -0.815 0.329) 0.879 18.902 ( 0.000 -0.678 -1.026) 1.230 19.838 ( -0.000 1.745 0.287) 1.768 19.846 ( -0.000 2.939 -0.508) 2.982 ======================= Grid point 177 (63/63) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -0.000 0.000 6.045) 6.045 0.838 ( 0.000 -0.000 -3.322) 3.322 1.347 ( -0.000 0.000 2.588) 2.588 1.395 ( 0.000 -0.000 -2.316) 2.316 1.396 ( 0.000 -0.000 1.419) 1.419 1.412 ( -0.000 0.000 -0.187) 0.187 1.516 ( 0.000 -0.000 4.163) 4.163 1.573 ( 0.000 -0.000 -2.081) 2.081 1.800 ( 0.000 -0.000 4.174) 4.174 1.899 ( 0.000 -0.000 -4.918) 4.918 2.033 ( -0.000 0.000 0.486) 0.486 2.050 ( -0.000 0.000 -0.819) 0.819 2.176 ( 0.000 -0.000 5.189) 5.189 2.271 ( -0.000 0.000 -3.256) 3.256 2.422 ( -0.000 0.000 0.349) 0.349 2.432 ( 0.000 -0.000 -1.256) 1.256 2.581 ( 0.000 -0.000 0.582) 0.582 2.583 ( 0.000 -0.000 1.961) 1.961 2.589 ( 0.000 -0.000 -0.189) 0.189 2.622 ( 0.000 -0.000 -1.964) 1.964 3.013 ( 0.000 -0.000 1.242) 1.242 3.028 ( 0.000 -0.000 -0.319) 0.319 3.813 ( 0.000 -0.000 1.124) 1.124 3.838 ( 0.000 -0.000 -1.336) 1.336 4.275 ( 0.000 -0.000 1.224) 1.224 4.295 ( -0.000 0.000 -0.722) 0.722 4.365 ( 0.000 -0.000 0.326) 0.326 4.374 ( -0.000 0.000 -0.579) 0.579 4.790 ( 0.000 -0.000 2.035) 2.035 4.836 ( -0.000 0.000 -2.599) 2.599 4.860 ( 0.000 -0.000 2.742) 2.742 4.916 ( 0.000 -0.000 -2.896) 2.896 5.008 ( 0.000 -0.000 2.444) 2.444 5.064 ( -0.000 0.000 -3.111) 3.111 6.685 ( -0.000 0.000 0.995) 0.995 6.712 ( 0.000 -0.000 -1.593) 1.593 6.923 ( 0.000 -0.000 0.168) 0.168 6.929 ( 0.000 -0.000 -0.380) 0.380 8.156 ( 0.000 -0.000 1.195) 1.195 8.179 ( -0.000 0.000 -1.043) 1.043 8.210 ( 0.000 -0.000 0.655) 0.655 8.224 ( 0.000 -0.000 -0.739) 0.739 16.049 ( 0.000 -0.000 0.245) 0.245 16.052 ( 0.000 -0.000 -0.059) 0.059 17.139 ( 0.000 -0.000 3.030) 3.030 17.204 ( 0.000 -0.000 -3.487) 3.487 17.904 ( 0.000 -0.000 0.377) 0.377 17.914 ( 0.000 -0.000 -0.581) 0.581 18.441 ( 0.000 -0.000 0.876) 0.876 18.456 ( 0.000 -0.000 -0.563) 0.563 18.879 ( -0.000 0.000 0.402) 0.402 18.895 ( 0.000 -0.000 -1.257) 1.257 19.863 ( 0.000 -0.000 1.425) 1.425 19.892 ( 0.000 -0.000 -1.441) 1.441 =================== 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 3/17280 10.0 17.015 31.017 9.698 0.000 0.000 -0.000 3/17280 20.0 6.234 10.430 2.576 0.000 0.000 -0.000 3/17280 30.0 3.795 6.285 1.463 0.000 0.000 -0.000 3/17280 40.0 2.817 4.573 1.043 0.000 0.000 -0.000 3/17280 50.0 2.282 3.622 0.820 0.000 0.000 -0.000 3/17280 60.0 1.935 3.009 0.681 0.000 0.000 -0.000 3/17280 70.0 1.688 2.579 0.585 0.000 0.000 -0.000 3/17280 80.0 1.500 2.258 0.513 0.000 0.000 -0.000 3/17280 90.0 1.352 2.010 0.458 0.000 0.000 -0.000 3/17280 100.0 1.232 1.812 0.414 0.000 0.000 -0.000 3/17280 110.0 1.131 1.650 0.378 0.000 0.000 -0.000 3/17280 120.0 1.047 1.515 0.348 0.000 0.000 -0.000 3/17280 130.0 0.974 1.400 0.322 0.000 0.000 -0.000 3/17280 140.0 0.911 1.302 0.300 0.000 0.000 -0.000 3/17280 150.0 0.856 1.217 0.281 0.000 0.000 -0.000 3/17280 160.0 0.807 1.142 0.264 0.000 0.000 -0.000 3/17280 170.0 0.764 1.077 0.249 0.000 0.000 -0.000 3/17280 180.0 0.725 1.018 0.236 0.000 0.000 -0.000 3/17280 190.0 0.690 0.966 0.224 0.000 0.000 -0.000 3/17280 200.0 0.659 0.918 0.213 0.000 0.000 -0.000 3/17280 210.0 0.630 0.876 0.204 0.000 0.000 -0.000 3/17280 220.0 0.604 0.837 0.195 0.000 0.000 -0.000 3/17280 230.0 0.580 0.801 0.186 0.000 0.000 -0.000 3/17280 240.0 0.558 0.769 0.179 0.000 0.000 -0.000 3/17280 250.0 0.537 0.739 0.172 0.000 0.000 -0.000 3/17280 260.0 0.518 0.711 0.166 0.000 0.000 -0.000 3/17280 270.0 0.501 0.686 0.160 0.000 0.000 -0.000 3/17280 280.0 0.484 0.662 0.154 0.000 0.000 -0.000 3/17280 290.0 0.469 0.640 0.149 0.000 0.000 -0.000 3/17280 300.0 0.455 0.619 0.144 0.000 0.000 -0.000 3/17280 310.0 0.441 0.599 0.140 0.000 0.000 -0.000 3/17280 320.0 0.428 0.581 0.136 0.000 0.000 -0.000 3/17280 330.0 0.417 0.564 0.132 0.000 0.000 -0.000 3/17280 340.0 0.405 0.548 0.128 0.000 0.000 -0.000 3/17280 350.0 0.395 0.533 0.124 0.000 0.000 -0.000 3/17280 360.0 0.385 0.518 0.121 0.000 0.000 -0.000 3/17280 370.0 0.375 0.505 0.118 0.000 0.000 -0.000 3/17280 380.0 0.366 0.492 0.115 0.000 0.000 -0.000 3/17280 390.0 0.357 0.480 0.112 0.000 0.000 -0.000 3/17280 400.0 0.349 0.468 0.109 0.000 0.000 -0.000 3/17280 410.0 0.341 0.457 0.107 0.000 0.000 -0.000 3/17280 420.0 0.334 0.446 0.104 0.000 0.000 -0.000 3/17280 430.0 0.326 0.436 0.102 0.000 0.000 -0.000 3/17280 440.0 0.319 0.426 0.100 0.000 0.000 -0.000 3/17280 450.0 0.313 0.417 0.097 0.000 0.000 -0.000 3/17280 460.0 0.307 0.408 0.095 0.000 0.000 -0.000 3/17280 470.0 0.301 0.400 0.093 0.000 0.000 -0.000 3/17280 480.0 0.295 0.392 0.091 0.000 0.000 -0.000 3/17280 490.0 0.289 0.384 0.090 0.000 0.000 -0.000 3/17280 500.0 0.284 0.377 0.088 0.000 0.000 -0.000 3/17280 510.0 0.279 0.369 0.086 0.000 0.000 -0.000 3/17280 520.0 0.274 0.363 0.085 0.000 0.000 -0.000 3/17280 530.0 0.269 0.356 0.083 0.000 0.000 -0.000 3/17280 540.0 0.264 0.349 0.082 0.000 0.000 -0.000 3/17280 550.0 0.260 0.343 0.080 0.000 0.000 -0.000 3/17280 560.0 0.255 0.337 0.079 0.000 0.000 -0.000 3/17280 570.0 0.251 0.332 0.077 0.000 0.000 -0.000 3/17280 580.0 0.247 0.326 0.076 0.000 0.000 -0.000 3/17280 590.0 0.243 0.321 0.075 0.000 0.000 -0.000 3/17280 600.0 0.239 0.315 0.074 0.000 0.000 -0.000 3/17280 610.0 0.236 0.310 0.072 0.000 0.000 -0.000 3/17280 620.0 0.232 0.305 0.071 0.000 0.000 -0.000 3/17280 630.0 0.229 0.301 0.070 0.000 0.000 -0.000 3/17280 640.0 0.225 0.296 0.069 0.000 0.000 -0.000 3/17280 650.0 0.222 0.292 0.068 0.000 0.000 -0.000 3/17280 660.0 0.219 0.287 0.067 0.000 0.000 -0.000 3/17280 670.0 0.216 0.283 0.066 0.000 0.000 -0.000 3/17280 680.0 0.213 0.279 0.065 0.000 0.000 -0.000 3/17280 690.0 0.210 0.275 0.064 0.000 0.000 -0.000 3/17280 700.0 0.207 0.271 0.063 0.000 0.000 -0.000 3/17280 710.0 0.204 0.268 0.062 0.000 0.000 -0.000 3/17280 720.0 0.202 0.264 0.062 0.000 0.000 -0.000 3/17280 730.0 0.199 0.260 0.061 0.000 0.000 -0.000 3/17280 740.0 0.197 0.257 0.060 0.000 0.000 -0.000 3/17280 750.0 0.194 0.254 0.059 0.000 0.000 -0.000 3/17280 760.0 0.192 0.250 0.058 0.000 0.000 -0.000 3/17280 770.0 0.189 0.247 0.058 0.000 0.000 -0.000 3/17280 780.0 0.187 0.244 0.057 0.000 0.000 -0.000 3/17280 790.0 0.185 0.241 0.056 0.000 0.000 -0.000 3/17280 800.0 0.183 0.238 0.056 0.000 0.000 -0.000 3/17280 810.0 0.181 0.235 0.055 0.000 0.000 -0.000 3/17280 820.0 0.178 0.233 0.054 0.000 0.000 -0.000 3/17280 830.0 0.176 0.230 0.054 0.000 0.000 -0.000 3/17280 840.0 0.174 0.227 0.053 0.000 0.000 -0.000 3/17280 850.0 0.172 0.225 0.052 0.000 0.000 -0.000 3/17280 860.0 0.171 0.222 0.052 0.000 0.000 -0.000 3/17280 870.0 0.169 0.219 0.051 0.000 0.000 -0.000 3/17280 880.0 0.167 0.217 0.051 0.000 0.000 -0.000 3/17280 890.0 0.165 0.215 0.050 0.000 0.000 -0.000 3/17280 900.0 0.163 0.212 0.049 0.000 0.000 -0.000 3/17280 910.0 0.162 0.210 0.049 0.000 0.000 -0.000 3/17280 920.0 0.160 0.208 0.048 0.000 0.000 -0.000 3/17280 930.0 0.158 0.206 0.048 0.000 0.000 -0.000 3/17280 940.0 0.157 0.203 0.047 0.000 0.000 -0.000 3/17280 950.0 0.155 0.201 0.047 0.000 0.000 -0.000 3/17280 960.0 0.154 0.199 0.046 0.000 0.000 -0.000 3/17280 970.0 0.152 0.197 0.046 0.000 0.000 -0.000 3/17280 980.0 0.151 0.195 0.046 0.000 0.000 -0.000 3/17280 990.0 0.149 0.193 0.045 0.000 0.000 -0.000 3/17280 1000.0 0.148 0.192 0.045 0.000 0.000 -0.000 3/17280 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:07:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|