----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:12:34]------------------------- 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 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cm (8) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.226123575065000 -3.561943535000001 0.000000000000000 b 6.226123575065000 3.561943535000001 0.000000000000000 c -4.110249074568529 0.000000000000000 12.295669578524574 Atomic positions (fractional): *1 O 0.22511257156475 0.22511257156475 0.25252429667972 15.999 *2 O 0.74327942446258 0.23574000788944 0.81436572848971 15.999 3 O 0.23574000788944 0.74327942446258 0.81436572848971 15.999 *4 O 0.42553517917690 0.97548217963806 0.40683565045269 15.999 5 O 0.97548217963806 0.42553517917690 0.40683565045269 15.999 *6 O 0.34444781929374 0.34444781929374 0.63495043889114 15.999 *7 O 0.42422135492788 0.42422135492788 0.41112582448010 15.999 *8 O 0.62357534869749 0.62357534869749 0.94115603677020 15.999 *9 O 0.12310134505813 0.12310134505813 0.52613324289396 15.999 *10 O 0.95869270480205 0.95869270480205 0.99020714218025 15.999 *11 O 0.12332981720916 0.69377097432888 0.53335876621817 15.999 12 O 0.69377097432888 0.12332981720916 0.53335876621817 15.999 *13 O 0.35295805858245 0.81881527797322 0.11489320721285 15.999 14 O 0.81881527797322 0.35295805858245 0.11489320721285 15.999 *15 Sn 0.14686798974132 0.67134100652859 0.08851180892252 118.710 *16 Sn 0.09482231495589 0.57721120688295 0.34675266631960 118.710 17 Sn 0.57721120688295 0.09482231495589 0.34675266631960 118.710 *18 Sn 0.01480431857228 0.01480431857228 0.62027331135046 118.710 *19 Sn 0.42948018978273 0.90942022584397 0.83807540462032 118.710 20 Sn 0.90942022584397 0.42948018978273 0.83807540462032 118.710 *21 Sn 0.15087084271485 0.15087084271485 0.08022499080091 118.710 *22 Sn 0.44096119526832 0.44096119526832 0.87005678145101 118.710 *23 Sn 0.09527829878538 0.09527829878538 0.34100575939389 118.710 *24 Sn 0.48925082319727 0.00359133059523 0.57502613804509 118.710 25 Sn 0.00359133059523 0.48925082319727 0.57502613804509 118.710 *26 Sn 0.48691161296768 0.48691161296768 0.58025818409151 118.710 *27 Sn 0.90231795959436 0.90231795959436 0.82183798201225 118.710 28 Sn 0.67134100652859 0.14686798974132 0.08851180892252 118.710 *29 Sn 0.67940819976763 0.67940819976763 0.11054699454153 118.710 *30 Os 0.28879064408856 0.28879064408856 0.96492375922082 190.230 *31 Os 0.88446393681927 0.88446393681927 0.23130386875545 190.230 *32 Os 0.69743570028897 0.69743570028897 0.69430268592484 190.230 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.452247150130001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.123887070000002 0.000000000000000 c -4.110249074568529 0.000000000000000 12.295669578524574 Atomic positions (fractional): *1 O 0.22511257156475 0.00000000000000 0.25252429667972 15.999 > 1 *2 O 0.48950971617601 0.74623029171343 0.81436572848971 15.999 > 2 3 O 0.48950971617601 0.25376970828657 0.81436572848971 15.999 > 3 *4 O 0.20050867940748 0.77497350023058 0.40683565045269 15.999 > 4 5 O 0.20050867940748 0.22502649976942 0.40683565045269 15.999 > 5 *6 O 0.34444781929374 0.00000000000000 0.63495043889114 15.999 > 6 *7 O 0.42422135492788 0.00000000000000 0.41112582448010 15.999 > 7 *8 O 0.12357534869749 0.50000000000000 0.94115603677020 15.999 > 8 *9 O 0.12310134505813 0.00000000000000 0.52613324289396 15.999 > 9 *10 O 0.45869270480205 0.50000000000000 0.99020714218025 15.999 > 10 *11 O 0.40855039576902 0.28522057855986 0.53335876621817 15.999 > 11 12 O 0.40855039576902 0.71477942144014 0.53335876621817 15.999 > 12 *13 O 0.08588666827784 0.73292860969538 0.11489320721285 15.999 > 13 14 O 0.08588666827784 0.26707139030462 0.11489320721285 15.999 > 14 15 O 0.72511257156474 0.50000000000000 0.25252429667972 15.999 > 1 16 O 0.98950971617601 0.24623029171343 0.81436572848971 15.999 > 2 17 O 0.98950971617601 0.75376970828657 0.81436572848971 15.999 > 3 18 O 0.70050867940748 0.27497350023058 0.40683565045269 15.999 > 4 19 O 0.70050867940748 0.72502649976942 0.40683565045269 15.999 > 5 20 O 0.84444781929374 0.50000000000000 0.63495043889114 15.999 > 6 21 O 0.92422135492788 0.50000000000000 0.41112582448010 15.999 > 7 22 O 0.62357534869749 0.00000000000000 0.94115603677020 15.999 > 8 23 O 0.62310134505812 0.50000000000000 0.52613324289396 15.999 > 9 24 O 0.95869270480205 0.00000000000000 0.99020714218025 15.999 > 10 25 O 0.90855039576902 0.78522057855986 0.53335876621817 15.999 > 11 26 O 0.90855039576902 0.21477942144014 0.53335876621817 15.999 > 12 27 O 0.58588666827784 0.23292860969538 0.11489320721285 15.999 > 13 28 O 0.58588666827784 0.76707139030462 0.11489320721285 15.999 > 14 *29 Sn 0.40910449813496 0.26223650839363 0.08851180892252 118.710 > 15 *30 Sn 0.33601676091942 0.24119444596353 0.34675266631960 118.710 > 16 31 Sn 0.33601676091942 0.75880555403647 0.34675266631960 118.710 > 17 *32 Sn 0.01480431857228 0.00000000000000 0.62027331135046 118.710 > 18 *33 Sn 0.16945020781335 0.73997001803062 0.83807540462032 118.710 > 19 34 Sn 0.16945020781335 0.26002998196938 0.83807540462032 118.710 > 20 *35 Sn 0.15087084271485 0.00000000000000 0.08022499080091 118.710 > 21 *36 Sn 0.44096119526832 0.00000000000000 0.87005678145101 118.710 > 22 *37 Sn 0.09527829878538 0.00000000000000 0.34100575939389 118.710 > 23 *38 Sn 0.24642107689625 0.75717025369898 0.57502613804509 118.710 > 24 39 Sn 0.24642107689625 0.24282974630102 0.57502613804509 118.710 > 25 *40 Sn 0.48691161296768 0.00000000000000 0.58025818409151 118.710 > 26 *41 Sn 0.40231795959436 0.50000000000000 0.82183798201225 118.710 > 27 42 Sn 0.40910449813496 0.73776349160637 0.08851180892252 118.710 > 28 *43 Sn 0.17940819976763 0.50000000000000 0.11054699454153 118.710 > 29 44 Sn 0.90910449813496 0.76223650839363 0.08851180892252 118.710 > 15 45 Sn 0.83601676091942 0.74119444596353 0.34675266631960 118.710 > 16 46 Sn 0.83601676091942 0.25880555403647 0.34675266631960 118.710 > 17 47 Sn 0.51480431857228 0.50000000000000 0.62027331135046 118.710 > 18 48 Sn 0.66945020781335 0.23997001803062 0.83807540462032 118.710 > 19 49 Sn 0.66945020781335 0.76002998196938 0.83807540462032 118.710 > 20 50 Sn 0.65087084271485 0.50000000000000 0.08022499080091 118.710 > 21 51 Sn 0.94096119526832 0.50000000000000 0.87005678145101 118.710 > 22 52 Sn 0.59527829878538 0.50000000000000 0.34100575939389 118.710 > 23 53 Sn 0.74642107689625 0.25717025369898 0.57502613804509 118.710 > 24 54 Sn 0.74642107689625 0.74282974630102 0.57502613804509 118.710 > 25 55 Sn 0.98691161296768 0.50000000000000 0.58025818409151 118.710 > 26 56 Sn 0.90231795959436 0.00000000000000 0.82183798201225 118.710 > 27 57 Sn 0.90910449813496 0.23776349160637 0.08851180892252 118.710 > 28 58 Sn 0.67940819976763 0.00000000000000 0.11054699454153 118.710 > 29 *59 Os 0.28879064408856 0.00000000000000 0.96492375922082 190.230 > 30 *60 Os 0.38446393681927 0.50000000000000 0.23130386875545 190.230 > 31 *61 Os 0.19743570028897 0.50000000000000 0.69430268592484 190.230 > 32 62 Os 0.78879064408856 0.50000000000000 0.96492375922082 190.230 > 30 63 Os 0.88446393681927 0.00000000000000 0.23130386875545 190.230 > 31 64 Os 0.69743570028897 0.00000000000000 0.69430268592484 190.230 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.452247150130001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.247774140000004 0.000000000000000 c -4.110249074568529 0.000000000000000 12.295669578524574 Atomic positions (fractional): *1 O 0.22511257156475 0.00000000000000 0.25252429667972 15.999 > 1 2 O 0.22511257156475 0.50000000000000 0.25252429667972 15.999 > 1 *3 O 0.48950971617601 0.37311514585672 0.81436572848971 15.999 > 2 4 O 0.48950971617601 0.87311514585672 0.81436572848971 15.999 > 2 5 O 0.48950971617601 0.12688485414328 0.81436572848971 15.999 > 3 6 O 0.48950971617601 0.62688485414328 0.81436572848971 15.999 > 3 *7 O 0.20050867940748 0.38748675011529 0.40683565045269 15.999 > 4 8 O 0.20050867940748 0.88748675011529 0.40683565045269 15.999 > 4 9 O 0.20050867940748 0.11251324988471 0.40683565045269 15.999 > 5 10 O 0.20050867940748 0.61251324988471 0.40683565045269 15.999 > 5 *11 O 0.34444781929374 0.00000000000000 0.63495043889114 15.999 > 6 12 O 0.34444781929374 0.50000000000000 0.63495043889114 15.999 > 6 *13 O 0.42422135492788 0.00000000000000 0.41112582448010 15.999 > 7 14 O 0.42422135492788 0.50000000000000 0.41112582448010 15.999 > 7 *15 O 0.12357534869749 0.25000000000000 0.94115603677020 15.999 > 8 16 O 0.12357534869749 0.75000000000000 0.94115603677020 15.999 > 8 *17 O 0.12310134505813 0.00000000000000 0.52613324289396 15.999 > 9 18 O 0.12310134505813 0.50000000000000 0.52613324289396 15.999 > 9 *19 O 0.45869270480205 0.25000000000000 0.99020714218025 15.999 > 10 20 O 0.45869270480205 0.75000000000000 0.99020714218025 15.999 > 10 *21 O 0.40855039576902 0.14261028927993 0.53335876621817 15.999 > 11 22 O 0.40855039576902 0.64261028927993 0.53335876621817 15.999 > 11 23 O 0.40855039576902 0.35738971072007 0.53335876621817 15.999 > 12 24 O 0.40855039576902 0.85738971072007 0.53335876621817 15.999 > 12 *25 O 0.08588666827784 0.36646430484769 0.11489320721285 15.999 > 13 26 O 0.08588666827784 0.86646430484769 0.11489320721285 15.999 > 13 27 O 0.08588666827784 0.13353569515231 0.11489320721285 15.999 > 14 28 O 0.08588666827784 0.63353569515231 0.11489320721285 15.999 > 14 29 O 0.72511257156474 0.25000000000000 0.25252429667972 15.999 > 1 30 O 0.72511257156474 0.75000000000000 0.25252429667972 15.999 > 1 31 O 0.98950971617601 0.12311514585671 0.81436572848971 15.999 > 2 32 O 0.98950971617601 0.62311514585672 0.81436572848971 15.999 > 2 33 O 0.98950971617601 0.37688485414328 0.81436572848971 15.999 > 3 34 O 0.98950971617601 0.87688485414328 0.81436572848971 15.999 > 3 35 O 0.70050867940748 0.13748675011529 0.40683565045269 15.999 > 4 36 O 0.70050867940748 0.63748675011529 0.40683565045269 15.999 > 4 37 O 0.70050867940748 0.36251324988471 0.40683565045269 15.999 > 5 38 O 0.70050867940748 0.86251324988471 0.40683565045269 15.999 > 5 39 O 0.84444781929374 0.25000000000000 0.63495043889114 15.999 > 6 40 O 0.84444781929374 0.75000000000000 0.63495043889114 15.999 > 6 41 O 0.92422135492788 0.25000000000000 0.41112582448010 15.999 > 7 42 O 0.92422135492788 0.75000000000000 0.41112582448010 15.999 > 7 43 O 0.62357534869749 0.00000000000000 0.94115603677020 15.999 > 8 44 O 0.62357534869749 0.50000000000000 0.94115603677020 15.999 > 8 45 O 0.62310134505812 0.25000000000000 0.52613324289396 15.999 > 9 46 O 0.62310134505812 0.75000000000000 0.52613324289396 15.999 > 9 47 O 0.95869270480205 0.00000000000000 0.99020714218025 15.999 > 10 48 O 0.95869270480205 0.50000000000000 0.99020714218025 15.999 > 10 49 O 0.90855039576902 0.39261028927993 0.53335876621817 15.999 > 11 50 O 0.90855039576902 0.89261028927993 0.53335876621817 15.999 > 11 51 O 0.90855039576902 0.10738971072007 0.53335876621817 15.999 > 12 52 O 0.90855039576902 0.60738971072007 0.53335876621817 15.999 > 12 53 O 0.58588666827784 0.11646430484769 0.11489320721285 15.999 > 13 54 O 0.58588666827784 0.61646430484769 0.11489320721285 15.999 > 13 55 O 0.58588666827784 0.38353569515231 0.11489320721285 15.999 > 14 56 O 0.58588666827784 0.88353569515231 0.11489320721285 15.999 > 14 *57 Sn 0.40910449813496 0.13111825419682 0.08851180892252 118.710 > 15 58 Sn 0.40910449813496 0.63111825419682 0.08851180892252 118.710 > 15 *59 Sn 0.33601676091942 0.12059722298177 0.34675266631960 118.710 > 16 60 Sn 0.33601676091942 0.62059722298177 0.34675266631960 118.710 > 16 61 Sn 0.33601676091942 0.37940277701823 0.34675266631960 118.710 > 17 62 Sn 0.33601676091942 0.87940277701823 0.34675266631960 118.710 > 17 *63 Sn 0.01480431857228 0.00000000000000 0.62027331135046 118.710 > 18 64 Sn 0.01480431857228 0.50000000000000 0.62027331135046 118.710 > 18 *65 Sn 0.16945020781335 0.36998500901531 0.83807540462032 118.710 > 19 66 Sn 0.16945020781335 0.86998500901531 0.83807540462032 118.710 > 19 67 Sn 0.16945020781335 0.13001499098469 0.83807540462032 118.710 > 20 68 Sn 0.16945020781335 0.63001499098469 0.83807540462032 118.710 > 20 *69 Sn 0.15087084271485 0.00000000000000 0.08022499080091 118.710 > 21 70 Sn 0.15087084271485 0.50000000000000 0.08022499080091 118.710 > 21 *71 Sn 0.44096119526832 0.00000000000000 0.87005678145101 118.710 > 22 72 Sn 0.44096119526832 0.50000000000000 0.87005678145101 118.710 > 22 *73 Sn 0.09527829878538 0.00000000000000 0.34100575939389 118.710 > 23 74 Sn 0.09527829878538 0.50000000000000 0.34100575939389 118.710 > 23 *75 Sn 0.24642107689625 0.37858512684949 0.57502613804509 118.710 > 24 76 Sn 0.24642107689625 0.87858512684949 0.57502613804509 118.710 > 24 77 Sn 0.24642107689625 0.12141487315051 0.57502613804509 118.710 > 25 78 Sn 0.24642107689625 0.62141487315051 0.57502613804509 118.710 > 25 *79 Sn 0.48691161296768 0.00000000000000 0.58025818409151 118.710 > 26 80 Sn 0.48691161296768 0.50000000000000 0.58025818409151 118.710 > 26 *81 Sn 0.40231795959436 0.25000000000000 0.82183798201225 118.710 > 27 82 Sn 0.40231795959436 0.75000000000000 0.82183798201225 118.710 > 27 83 Sn 0.40910449813496 0.36888174580318 0.08851180892252 118.710 > 28 84 Sn 0.40910449813496 0.86888174580318 0.08851180892252 118.710 > 28 *85 Sn 0.17940819976763 0.25000000000000 0.11054699454153 118.710 > 29 86 Sn 0.17940819976763 0.75000000000000 0.11054699454153 118.710 > 29 87 Sn 0.90910449813496 0.38111825419682 0.08851180892252 118.710 > 15 88 Sn 0.90910449813496 0.88111825419682 0.08851180892252 118.710 > 15 89 Sn 0.83601676091942 0.37059722298177 0.34675266631960 118.710 > 16 90 Sn 0.83601676091942 0.87059722298177 0.34675266631960 118.710 > 16 91 Sn 0.83601676091942 0.12940277701823 0.34675266631960 118.710 > 17 92 Sn 0.83601676091942 0.62940277701823 0.34675266631960 118.710 > 17 93 Sn 0.51480431857228 0.25000000000000 0.62027331135046 118.710 > 18 94 Sn 0.51480431857228 0.75000000000000 0.62027331135046 118.710 > 18 95 Sn 0.66945020781335 0.11998500901531 0.83807540462032 118.710 > 19 96 Sn 0.66945020781335 0.61998500901531 0.83807540462032 118.710 > 19 97 Sn 0.66945020781335 0.38001499098469 0.83807540462032 118.710 > 20 98 Sn 0.66945020781335 0.88001499098469 0.83807540462032 118.710 > 20 99 Sn 0.65087084271485 0.25000000000000 0.08022499080091 118.710 > 21 100 Sn 0.65087084271485 0.75000000000000 0.08022499080091 118.710 > 21 101 Sn 0.94096119526832 0.25000000000000 0.87005678145101 118.710 > 22 102 Sn 0.94096119526832 0.75000000000000 0.87005678145101 118.710 > 22 103 Sn 0.59527829878538 0.25000000000000 0.34100575939389 118.710 > 23 104 Sn 0.59527829878538 0.75000000000000 0.34100575939389 118.710 > 23 105 Sn 0.74642107689625 0.12858512684949 0.57502613804509 118.710 > 24 106 Sn 0.74642107689625 0.62858512684949 0.57502613804509 118.710 > 24 107 Sn 0.74642107689625 0.37141487315051 0.57502613804509 118.710 > 25 108 Sn 0.74642107689625 0.87141487315051 0.57502613804509 118.710 > 25 109 Sn 0.98691161296768 0.25000000000000 0.58025818409151 118.710 > 26 110 Sn 0.98691161296768 0.75000000000000 0.58025818409151 118.710 > 26 111 Sn 0.90231795959436 0.00000000000000 0.82183798201225 118.710 > 27 112 Sn 0.90231795959436 0.50000000000000 0.82183798201225 118.710 > 27 113 Sn 0.90910449813496 0.11888174580318 0.08851180892252 118.710 > 28 114 Sn 0.90910449813496 0.61888174580318 0.08851180892252 118.710 > 28 115 Sn 0.67940819976763 0.00000000000000 0.11054699454153 118.710 > 29 116 Sn 0.67940819976763 0.50000000000000 0.11054699454153 118.710 > 29 *117 Os 0.28879064408856 0.00000000000000 0.96492375922082 190.230 > 30 118 Os 0.28879064408856 0.50000000000000 0.96492375922082 190.230 > 30 *119 Os 0.38446393681927 0.25000000000000 0.23130386875545 190.230 > 31 120 Os 0.38446393681927 0.75000000000000 0.23130386875545 190.230 > 31 *121 Os 0.19743570028897 0.25000000000000 0.69430268592484 190.230 > 32 122 Os 0.19743570028897 0.75000000000000 0.69430268592484 190.230 > 32 123 Os 0.78879064408856 0.25000000000000 0.96492375922082 190.230 > 30 124 Os 0.78879064408856 0.75000000000000 0.96492375922082 190.230 > 30 125 Os 0.88446393681927 0.00000000000000 0.23130386875545 190.230 > 31 126 Os 0.88446393681927 0.50000000000000 0.23130386875545 190.230 > 31 127 Os 0.69743570028897 0.00000000000000 0.69430268592484 190.230 > 32 128 Os 0.69743570028897 0.50000000000000 0.69430268592484 190.230 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7032591 0.0000000 -0.0950251 0.0000000 8.3481570 0.0000000 -0.0952788 0.0000000 7.7848352 -------------------------- Born effective charges -------------------------- 1 O -2.7878413 0.0000000 0.3482752 0.0000000 -2.7901911 -0.0000000 0.1382427 0.0000000 -3.3343298 2 O -3.9826380 0.1770488 0.2087884 0.0128501 -3.2263542 -0.3469588 0.1412819 -0.7802762 -1.4394749 3 O -3.9826380 -0.1770488 0.2087884 -0.0128501 -3.2263542 0.3469588 0.1412819 0.7802762 -1.4394749 4 O -2.8891565 0.7839699 0.4203320 0.8962865 -1.9656425 0.6943895 0.5375367 0.6027930 -3.8280988 5 O -2.8891565 -0.7839699 0.4203320 -0.8962865 -1.9656425 -0.6943895 0.5375367 -0.6027930 -3.8280988 6 O -3.1763978 0.0000000 0.1688718 0.0000000 -3.3149604 -0.0000000 0.1509431 0.0000000 -1.9147627 7 O -1.3459913 0.0000000 -0.6843137 0.0000000 -3.5680020 -0.0000000 -0.6896078 0.0000000 -3.8247111 8 O -3.0320562 0.0000000 -0.2367949 0.0000000 -2.6500941 -0.0000000 -0.0800330 0.0000000 -2.8644232 9 O -2.8580849 0.0000000 0.8961327 0.0000000 -2.8518475 -0.0000000 0.5264169 0.0000000 -3.6782197 10 O -3.1177217 0.0000000 -0.2718325 0.0000000 -2.4372847 -0.0000000 0.0188723 0.0000000 -2.7633526 11 O -2.8146530 -0.1791967 -0.4383345 -0.0574505 -2.8449655 -0.5085259 -0.2474623 -0.4739224 -3.6938134 12 O -2.8146530 0.1791967 -0.4383345 0.0574505 -2.8449655 0.5085259 -0.2474623 0.4739224 -3.6938134 13 O -3.9516463 0.2893902 -0.1367072 0.2800026 -2.9530115 -0.0536332 -0.2343220 0.0513593 -1.3956933 14 O -3.9516463 -0.2893902 -0.1367072 -0.2800026 -2.9530115 0.0536332 -0.2343220 -0.0513593 -1.3956933 15 Sn 3.9187662 0.3847110 -0.1874778 0.2710061 3.4113733 0.8382223 -0.2133915 0.5240189 2.6702380 16 Sn 3.1544973 0.6184208 -0.1234857 0.6774533 4.0872305 -0.3034366 -0.5423766 -0.7580280 5.0693453 17 Sn 3.1544973 -0.6184208 -0.1234857 -0.6774533 4.0872305 0.3034366 -0.5423766 0.7580280 5.0693453 18 Sn 2.4596369 0.0000000 -0.0855626 0.0000000 2.9081724 -0.0000000 0.0247708 0.0000000 2.6114582 19 Sn 3.8592239 0.1527981 0.1110295 0.1055076 3.7411107 0.2012822 -0.0896230 -0.0161169 2.8085706 20 Sn 3.8592239 -0.1527981 0.1110295 -0.1055076 3.7411107 -0.2012822 -0.0896230 0.0161169 2.8085706 21 Sn 4.1869489 0.0000000 -0.2702657 0.0000000 3.8079511 -0.0000000 -0.1442921 0.0000000 3.6129852 22 Sn 4.5070632 0.0000000 -0.2384646 0.0000000 4.1553738 -0.0000000 -0.3686081 0.0000000 2.6162724 23 Sn 4.6033328 0.0000000 0.1941512 0.0000000 3.1035874 -0.0000000 0.6888969 0.0000000 5.1826757 24 Sn 3.9923933 -0.0372616 -0.4128257 0.0827508 4.1051094 -0.5784645 -0.4214019 -0.6438041 3.9514954 25 Sn 3.9923933 0.0372616 -0.4128257 -0.0827508 4.1051094 0.5784645 -0.4214019 0.6438041 3.9514954 26 Sn 4.2058045 0.0000000 0.6177005 0.0000000 4.1274046 -0.0000000 0.5858618 0.0000000 4.0792604 27 Sn 3.9432665 0.0000000 -0.0047187 0.0000000 3.7217055 -0.0000000 0.3783566 0.0000000 3.1590016 28 Sn 3.9187662 -0.3847110 -0.1874778 -0.2710061 3.4113733 -0.8382223 -0.2133915 -0.5240189 2.6702380 29 Sn 3.4982401 0.0000000 0.8315577 0.0000000 3.8353661 -0.0000000 0.8889603 0.0000000 3.1569152 30 Os -4.3829581 0.0000000 -0.4778219 0.0000000 -5.8923489 -0.0000000 -0.0774982 0.0000000 -5.0692554 31 Os -4.2801421 0.0000000 0.1922171 0.0000000 -4.9408906 -0.0000000 0.0533458 0.0000000 -5.0847614 32 Os -4.9966736 0.0000000 0.1382301 0.0000000 -5.9236423 -0.0000000 0.0448899 0.0000000 -4.1698905 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 22398/22398 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9488 Number of blocks in projector: 9488 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 518 --- Eigsh_solver_block: 1 / 518 --- Block_size: 2304 Use submatrix version of eigh solver. (1) Block: 500 / 2304 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2304 (2) Block: 250 / 500 (2) 203 eigenvectors found. (2) Block: 500 / 500 (2) 205 eigenvectors found. (2) Complementary block size: 92 (2) Compute compressed projector. (2) Use standard solver. (2) 45 eigenvectors found. (1) 453 eigenvectors found. (1) Block: 1500 / 2304 (2) Block: 250 / 500 (2) 207 eigenvectors found. (2) Block: 500 / 500 (2) 213 eigenvectors found. (2) Complementary block size: 80 (2) Compute compressed projector. (2) Use standard solver. (2) 37 eigenvectors found. (1) 457 eigenvectors found. (1) Block: 2000 / 2304 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 2304 / 2304 (1) 279 eigenvectors found. (1) Complementary block size: 177 (1) Compute compressed projector. (1) Use standard solver. (1) 130 eigenvectors found. --- Eigsh_solver_block: 2 / 518 --- Block_size: 1536 Use submatrix version of eigh solver. (1) Block: 500 / 1536 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1536 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1536 / 1536 (2) Block: 250 / 536 (2) 240 eigenvectors found. (2) Block: 536 / 536 (2) 280 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 526 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 3 / 518 --- Block_size: 1536 Use submatrix version of eigh solver. (1) Block: 500 / 1536 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1536 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1536 / 1536 (2) Block: 250 / 536 (2) 240 eigenvectors found. (2) Block: 536 / 536 (2) 280 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 526 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 518 --- Block_size: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1200 / 1200 (1) 182 eigenvectors found. (1) Complementary block size: 64 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 5 / 518 --- Block_size: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1200 / 1200 (1) 182 eigenvectors found. (1) Complementary block size: 64 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 6 / 518 --- Block_size: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1200 / 1200 (1) 182 eigenvectors found. (1) Complementary block size: 64 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 7 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 17 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 18 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 19 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 20 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 21 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 22 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 23 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 24 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 25 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 26 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 27 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 28 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 29 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 30 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 31 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 32 / 518 --- Block_size: 1 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Use standard eigh solver. --- Eigsh_solver_block: 482 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 483 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 484 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 485 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 486 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 487 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 488 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 489 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 490 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 491 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 492 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 493 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 494 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 495 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 496 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 497 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 498 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 499 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 500 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 501 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 502 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 503 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 504 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 505 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 506 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 507 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 508 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 509 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 510 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 511 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 512 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 513 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 514 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 515 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 516 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 517 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 518 / 518 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (9488, 9337), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1200, 1176), data: False |-- (1200, 40), data: (1200, 64) @ (64, 40) |-- (200, 182), data: True |-- (500, 478), data: False |-- (500, 17), data: (500, 39) @ (39, 17) |-- (250, 233), data: True |-- (250, 228), data: True |-- (500, 476), data: False |-- (500, 23), data: (500, 47) @ (47, 23) |-- (250, 226), data: True |-- (250, 227), data: True |-- (1200, 1176), data: False |-- (1200, 40), data: (1200, 64) @ (64, 40) |-- (200, 182), data: True |-- (500, 478), data: False |-- (500, 17), data: (500, 39) @ (39, 17) |-- (250, 233), data: True |-- (250, 228), data: True |-- (500, 476), data: False |-- (500, 23), data: (500, 47) @ (47, 23) |-- (250, 226), data: True |-- (250, 227), data: True |-- (1200, 1176), data: False |-- (1200, 40), data: (1200, 64) @ (64, 40) |-- (200, 182), data: True |-- (500, 478), data: False |-- (500, 17), data: (500, 39) @ (39, 17) |-- (250, 233), data: True |-- (250, 228), data: True |-- (500, 476), data: False |-- (500, 23), data: (500, 47) @ (47, 23) |-- (250, 226), data: True |-- (250, 227), data: True |-- (1536, 1520), data: False |-- (1536, 24), data: (1536, 40) @ (40, 24) |-- (536, 526), data: False |-- (536, 6), data: (536, 16) @ (16, 6) |-- (286, 280), data: True |-- (250, 240), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1536, 1520), data: False |-- (1536, 24), data: (1536, 40) @ (40, 24) |-- (536, 526), data: False |-- (536, 6), data: (536, 16) @ (16, 6) |-- (286, 280), data: True |-- (250, 240), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (2304, 2257), data: False |-- (2304, 130), data: (2304, 177) @ (177, 130) |-- (304, 279), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True |-- (500, 457), data: False |-- (500, 37), data: (500, 80) @ (80, 37) |-- (250, 213), data: True |-- (250, 207), data: True |-- (500, 453), data: False |-- (500, 45), data: (500, 92) @ (92, 45) |-- (250, 205), data: True |-- (250, 203), data: True |-- (500, 469), data: False |-- (500, 23), data: (500, 54) @ (54, 23) |-- (250, 227), data: True |-- (250, 219), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1920 - Time: 5.036 Solver_block: 200 / 1920 - Time: 4.735 Solver_block: 300 / 1920 - Time: 4.836 Solver_block: 400 / 1920 - Time: 4.063 Solver_block: 500 / 1920 - Time: 4.050 Solver_block: 600 / 1920 - Time: 4.764 Solver_block: 700 / 1920 - Time: 4.550 Solver_block: 800 / 1920 - Time: 4.076 Solver_block: 900 / 1920 - Time: 3.818 Solver_block: 1000 / 1920 - Time: 4.431 Solver_block: 1100 / 1920 - Time: 3.382 Solver_block: 1200 / 1920 - Time: 3.162 Solver_block: 1300 / 1920 - Time: 3.707 Solver_block: 1400 / 1920 - Time: 3.844 Solver_block: 1500 / 1920 - Time: 4.107 Solver_block: 1600 / 1920 - Time: 3.115 Solver_block: 1700 / 1920 - Time: 4.090 Solver_block: 1800 / 1920 - Time: 4.509 Solver_block: 1900 / 1920 - Time: 4.492 Solver_block: 1920 / 1920 - Time: 0.849 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 82.634 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 22398/22398 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9488 Number of blocks in projector: 9488 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 518 --- Eigsh_solver_block: 1 / 518 --- Block_size: 2304 Use submatrix version of eigh solver. (1) Block: 500 / 2304 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2304 (2) Block: 250 / 500 (2) 203 eigenvectors found. (2) Block: 500 / 500 (2) 205 eigenvectors found. (2) Complementary block size: 92 (2) Compute compressed projector. (2) Use standard solver. (2) 45 eigenvectors found. (1) 453 eigenvectors found. (1) Block: 1500 / 2304 (2) Block: 250 / 500 (2) 207 eigenvectors found. (2) Block: 500 / 500 (2) 213 eigenvectors found. (2) Complementary block size: 80 (2) Compute compressed projector. (2) Use standard solver. (2) 37 eigenvectors found. (1) 457 eigenvectors found. (1) Block: 2000 / 2304 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 2304 / 2304 (1) 279 eigenvectors found. (1) Complementary block size: 177 (1) Compute compressed projector. (1) Use standard solver. (1) 130 eigenvectors found. --- Eigsh_solver_block: 2 / 518 --- Block_size: 1536 Use submatrix version of eigh solver. (1) Block: 500 / 1536 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1536 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1536 / 1536 (2) Block: 250 / 536 (2) 240 eigenvectors found. (2) Block: 536 / 536 (2) 280 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 526 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 3 / 518 --- Block_size: 1536 Use submatrix version of eigh solver. (1) Block: 500 / 1536 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1536 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1536 / 1536 (2) Block: 250 / 536 (2) 240 eigenvectors found. (2) Block: 536 / 536 (2) 280 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 526 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 518 --- Block_size: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1200 / 1200 (1) 182 eigenvectors found. (1) Complementary block size: 64 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 5 / 518 --- Block_size: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1200 / 1200 (1) 182 eigenvectors found. (1) Complementary block size: 64 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 6 / 518 --- Block_size: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 39 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1200 / 1200 (1) 182 eigenvectors found. (1) Complementary block size: 64 (1) Compute compressed projector. (1) Use standard solver. 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507 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 508 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 509 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 510 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 511 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 512 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 513 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 514 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 515 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 516 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 517 / 518 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 518 / 518 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (9488, 9337), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1200, 1176), data: False |-- (1200, 40), data: (1200, 64) @ (64, 40) |-- (200, 182), data: True |-- (500, 478), data: False |-- (500, 17), data: (500, 39) @ (39, 17) |-- (250, 233), data: True |-- (250, 228), data: True |-- (500, 476), data: False |-- (500, 23), data: (500, 47) @ (47, 23) |-- (250, 226), data: True |-- (250, 227), data: True |-- (1200, 1176), data: False |-- (1200, 40), data: (1200, 64) @ (64, 40) |-- (200, 182), data: True |-- (500, 478), data: False |-- (500, 17), data: (500, 39) @ (39, 17) |-- (250, 233), data: True |-- (250, 228), data: True |-- (500, 476), data: False |-- (500, 23), data: (500, 47) @ (47, 23) |-- (250, 226), data: True |-- (250, 227), data: True |-- (1200, 1176), data: False |-- (1200, 40), data: (1200, 64) @ (64, 40) |-- (200, 182), data: True |-- (500, 478), data: False |-- (500, 17), data: (500, 39) @ (39, 17) |-- (250, 233), data: True |-- (250, 228), data: True |-- (500, 476), data: False |-- (500, 23), data: (500, 47) @ (47, 23) |-- (250, 226), data: True |-- (250, 227), data: True |-- (1536, 1520), data: False |-- (1536, 24), data: (1536, 40) @ (40, 24) |-- (536, 526), data: False |-- (536, 6), data: (536, 16) @ (16, 6) |-- (286, 280), data: True |-- (250, 240), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1536, 1520), data: False |-- (1536, 24), data: (1536, 40) @ (40, 24) |-- (536, 526), data: False |-- (536, 6), data: (536, 16) @ (16, 6) |-- (286, 280), data: True |-- (250, 240), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (2304, 2257), data: False |-- (2304, 130), data: (2304, 177) @ (177, 130) |-- (304, 279), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True |-- (500, 457), data: False |-- (500, 37), data: (500, 80) @ (80, 37) |-- (250, 213), data: True |-- (250, 207), data: True |-- (500, 453), data: False |-- (500, 45), data: (500, 92) @ (92, 45) |-- (250, 205), data: True |-- (250, 203), data: True |-- (500, 469), data: False |-- (500, 23), data: (500, 54) @ (54, 23) |-- (250, 227), data: True |-- (250, 219), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:16:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:16:25]------------------------- 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 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cm (8) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.226123575065000 -3.561943535000001 0.000000000000000 b 6.226123575065000 3.561943535000001 0.000000000000000 c -4.110249074568529 0.000000000000000 12.295669578524574 Atomic positions (fractional): 1 O 0.22511257156475 0.22511257156475 0.25252429667972 15.999 2 O 0.74327942446258 0.23574000788944 0.81436572848971 15.999 3 O 0.23574000788944 0.74327942446258 0.81436572848971 15.999 4 O 0.42553517917690 0.97548217963806 0.40683565045269 15.999 5 O 0.97548217963806 0.42553517917690 0.40683565045269 15.999 6 O 0.34444781929374 0.34444781929374 0.63495043889114 15.999 7 O 0.42422135492788 0.42422135492788 0.41112582448010 15.999 8 O 0.62357534869749 0.62357534869749 0.94115603677020 15.999 9 O 0.12310134505813 0.12310134505813 0.52613324289396 15.999 10 O 0.95869270480205 0.95869270480205 0.99020714218025 15.999 11 O 0.12332981720916 0.69377097432888 0.53335876621817 15.999 12 O 0.69377097432888 0.12332981720916 0.53335876621817 15.999 13 O 0.35295805858245 0.81881527797322 0.11489320721285 15.999 14 O 0.81881527797322 0.35295805858245 0.11489320721285 15.999 15 Sn 0.14686798974132 0.67134100652859 0.08851180892252 118.710 16 Sn 0.09482231495589 0.57721120688295 0.34675266631960 118.710 17 Sn 0.57721120688295 0.09482231495589 0.34675266631960 118.710 18 Sn 0.01480431857228 0.01480431857228 0.62027331135046 118.710 19 Sn 0.42948018978273 0.90942022584397 0.83807540462032 118.710 20 Sn 0.90942022584397 0.42948018978273 0.83807540462032 118.710 21 Sn 0.15087084271485 0.15087084271485 0.08022499080091 118.710 22 Sn 0.44096119526832 0.44096119526832 0.87005678145101 118.710 23 Sn 0.09527829878538 0.09527829878538 0.34100575939389 118.710 24 Sn 0.48925082319727 0.00359133059523 0.57502613804509 118.710 25 Sn 0.00359133059523 0.48925082319727 0.57502613804509 118.710 26 Sn 0.48691161296768 0.48691161296768 0.58025818409151 118.710 27 Sn 0.90231795959436 0.90231795959436 0.82183798201225 118.710 28 Sn 0.67134100652859 0.14686798974132 0.08851180892252 118.710 29 Sn 0.67940819976763 0.67940819976763 0.11054699454153 118.710 30 Os 0.28879064408856 0.28879064408856 0.96492375922082 190.230 31 Os 0.88446393681927 0.88446393681927 0.23130386875545 190.230 32 Os 0.69743570028897 0.69743570028897 0.69430268592484 190.230 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.452247150130001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.247774140000004 0.000000000000000 c -4.110249074568529 0.000000000000000 12.295669578524574 Atomic positions (fractional): 1 O 0.22511257156475 0.00000000000000 0.25252429667972 15.999 > 1 2 O 0.22511257156475 0.50000000000000 0.25252429667972 15.999 > 1 3 O 0.48950971617601 0.37311514585672 0.81436572848971 15.999 > 3 4 O 0.48950971617601 0.87311514585672 0.81436572848971 15.999 > 3 5 O 0.48950971617601 0.12688485414328 0.81436572848971 15.999 > 5 6 O 0.48950971617601 0.62688485414328 0.81436572848971 15.999 > 5 7 O 0.20050867940748 0.38748675011529 0.40683565045269 15.999 > 7 8 O 0.20050867940748 0.88748675011529 0.40683565045269 15.999 > 7 9 O 0.20050867940748 0.11251324988471 0.40683565045269 15.999 > 9 10 O 0.20050867940748 0.61251324988471 0.40683565045269 15.999 > 9 11 O 0.34444781929374 0.00000000000000 0.63495043889114 15.999 > 11 12 O 0.34444781929374 0.50000000000000 0.63495043889114 15.999 > 11 13 O 0.42422135492788 0.00000000000000 0.41112582448010 15.999 > 13 14 O 0.42422135492788 0.50000000000000 0.41112582448010 15.999 > 13 15 O 0.12357534869749 0.25000000000000 0.94115603677020 15.999 > 15 16 O 0.12357534869749 0.75000000000000 0.94115603677020 15.999 > 15 17 O 0.12310134505813 0.00000000000000 0.52613324289396 15.999 > 17 18 O 0.12310134505813 0.50000000000000 0.52613324289396 15.999 > 17 19 O 0.45869270480205 0.25000000000000 0.99020714218025 15.999 > 19 20 O 0.45869270480205 0.75000000000000 0.99020714218025 15.999 > 19 21 O 0.40855039576902 0.14261028927993 0.53335876621817 15.999 > 21 22 O 0.40855039576902 0.64261028927993 0.53335876621817 15.999 > 21 23 O 0.40855039576902 0.35738971072007 0.53335876621817 15.999 > 23 24 O 0.40855039576902 0.85738971072007 0.53335876621817 15.999 > 23 25 O 0.08588666827784 0.36646430484769 0.11489320721285 15.999 > 25 26 O 0.08588666827784 0.86646430484769 0.11489320721285 15.999 > 25 27 O 0.08588666827784 0.13353569515231 0.11489320721285 15.999 > 27 28 O 0.08588666827784 0.63353569515231 0.11489320721285 15.999 > 27 29 O 0.72511257156474 0.25000000000000 0.25252429667972 15.999 > 1 30 O 0.72511257156474 0.75000000000000 0.25252429667972 15.999 > 1 31 O 0.98950971617601 0.12311514585671 0.81436572848971 15.999 > 3 32 O 0.98950971617601 0.62311514585672 0.81436572848971 15.999 > 3 33 O 0.98950971617601 0.37688485414328 0.81436572848971 15.999 > 5 34 O 0.98950971617601 0.87688485414328 0.81436572848971 15.999 > 5 35 O 0.70050867940748 0.13748675011529 0.40683565045269 15.999 > 7 36 O 0.70050867940748 0.63748675011529 0.40683565045269 15.999 > 7 37 O 0.70050867940748 0.36251324988471 0.40683565045269 15.999 > 9 38 O 0.70050867940748 0.86251324988471 0.40683565045269 15.999 > 9 39 O 0.84444781929374 0.25000000000000 0.63495043889114 15.999 > 11 40 O 0.84444781929374 0.75000000000000 0.63495043889114 15.999 > 11 41 O 0.92422135492788 0.25000000000000 0.41112582448010 15.999 > 13 42 O 0.92422135492788 0.75000000000000 0.41112582448010 15.999 > 13 43 O 0.62357534869749 0.00000000000000 0.94115603677020 15.999 > 15 44 O 0.62357534869749 0.50000000000000 0.94115603677020 15.999 > 15 45 O 0.62310134505812 0.25000000000000 0.52613324289396 15.999 > 17 46 O 0.62310134505812 0.75000000000000 0.52613324289396 15.999 > 17 47 O 0.95869270480205 0.00000000000000 0.99020714218025 15.999 > 19 48 O 0.95869270480205 0.50000000000000 0.99020714218025 15.999 > 19 49 O 0.90855039576902 0.39261028927993 0.53335876621817 15.999 > 21 50 O 0.90855039576902 0.89261028927993 0.53335876621817 15.999 > 21 51 O 0.90855039576902 0.10738971072007 0.53335876621817 15.999 > 23 52 O 0.90855039576902 0.60738971072007 0.53335876621817 15.999 > 23 53 O 0.58588666827784 0.11646430484769 0.11489320721285 15.999 > 25 54 O 0.58588666827784 0.61646430484769 0.11489320721285 15.999 > 25 55 O 0.58588666827784 0.38353569515231 0.11489320721285 15.999 > 27 56 O 0.58588666827784 0.88353569515231 0.11489320721285 15.999 > 27 57 Sn 0.40910449813496 0.13111825419682 0.08851180892252 118.710 > 57 58 Sn 0.40910449813496 0.63111825419682 0.08851180892252 118.710 > 57 59 Sn 0.33601676091942 0.12059722298177 0.34675266631960 118.710 > 59 60 Sn 0.33601676091942 0.62059722298177 0.34675266631960 118.710 > 59 61 Sn 0.33601676091942 0.37940277701823 0.34675266631960 118.710 > 61 62 Sn 0.33601676091942 0.87940277701823 0.34675266631960 118.710 > 61 63 Sn 0.01480431857228 0.00000000000000 0.62027331135046 118.710 > 63 64 Sn 0.01480431857228 0.50000000000000 0.62027331135046 118.710 > 63 65 Sn 0.16945020781335 0.36998500901531 0.83807540462032 118.710 > 65 66 Sn 0.16945020781335 0.86998500901531 0.83807540462032 118.710 > 65 67 Sn 0.16945020781335 0.13001499098469 0.83807540462032 118.710 > 67 68 Sn 0.16945020781335 0.63001499098469 0.83807540462032 118.710 > 67 69 Sn 0.15087084271485 0.00000000000000 0.08022499080091 118.710 > 69 70 Sn 0.15087084271485 0.50000000000000 0.08022499080091 118.710 > 69 71 Sn 0.44096119526832 0.00000000000000 0.87005678145101 118.710 > 71 72 Sn 0.44096119526832 0.50000000000000 0.87005678145101 118.710 > 71 73 Sn 0.09527829878538 0.00000000000000 0.34100575939389 118.710 > 73 74 Sn 0.09527829878538 0.50000000000000 0.34100575939389 118.710 > 73 75 Sn 0.24642107689625 0.37858512684949 0.57502613804509 118.710 > 75 76 Sn 0.24642107689625 0.87858512684949 0.57502613804509 118.710 > 75 77 Sn 0.24642107689625 0.12141487315051 0.57502613804509 118.710 > 77 78 Sn 0.24642107689625 0.62141487315051 0.57502613804509 118.710 > 77 79 Sn 0.48691161296768 0.00000000000000 0.58025818409151 118.710 > 79 80 Sn 0.48691161296768 0.50000000000000 0.58025818409151 118.710 > 79 81 Sn 0.40231795959436 0.25000000000000 0.82183798201225 118.710 > 81 82 Sn 0.40231795959436 0.75000000000000 0.82183798201225 118.710 > 81 83 Sn 0.40910449813496 0.36888174580318 0.08851180892252 118.710 > 83 84 Sn 0.40910449813496 0.86888174580318 0.08851180892252 118.710 > 83 85 Sn 0.17940819976763 0.25000000000000 0.11054699454153 118.710 > 85 86 Sn 0.17940819976763 0.75000000000000 0.11054699454153 118.710 > 85 87 Sn 0.90910449813496 0.38111825419682 0.08851180892252 118.710 > 57 88 Sn 0.90910449813496 0.88111825419682 0.08851180892252 118.710 > 57 89 Sn 0.83601676091942 0.37059722298177 0.34675266631960 118.710 > 59 90 Sn 0.83601676091942 0.87059722298177 0.34675266631960 118.710 > 59 91 Sn 0.83601676091942 0.12940277701823 0.34675266631960 118.710 > 61 92 Sn 0.83601676091942 0.62940277701823 0.34675266631960 118.710 > 61 93 Sn 0.51480431857228 0.25000000000000 0.62027331135046 118.710 > 63 94 Sn 0.51480431857228 0.75000000000000 0.62027331135046 118.710 > 63 95 Sn 0.66945020781335 0.11998500901531 0.83807540462032 118.710 > 65 96 Sn 0.66945020781335 0.61998500901531 0.83807540462032 118.710 > 65 97 Sn 0.66945020781335 0.38001499098469 0.83807540462032 118.710 > 67 98 Sn 0.66945020781335 0.88001499098469 0.83807540462032 118.710 > 67 99 Sn 0.65087084271485 0.25000000000000 0.08022499080091 118.710 > 69 100 Sn 0.65087084271485 0.75000000000000 0.08022499080091 118.710 > 69 101 Sn 0.94096119526832 0.25000000000000 0.87005678145101 118.710 > 71 102 Sn 0.94096119526832 0.75000000000000 0.87005678145101 118.710 > 71 103 Sn 0.59527829878538 0.25000000000000 0.34100575939389 118.710 > 73 104 Sn 0.59527829878538 0.75000000000000 0.34100575939389 118.710 > 73 105 Sn 0.74642107689625 0.12858512684949 0.57502613804509 118.710 > 75 106 Sn 0.74642107689625 0.62858512684949 0.57502613804509 118.710 > 75 107 Sn 0.74642107689625 0.37141487315051 0.57502613804509 118.710 > 77 108 Sn 0.74642107689625 0.87141487315051 0.57502613804509 118.710 > 77 109 Sn 0.98691161296768 0.25000000000000 0.58025818409151 118.710 > 79 110 Sn 0.98691161296768 0.75000000000000 0.58025818409151 118.710 > 79 111 Sn 0.90231795959436 0.00000000000000 0.82183798201225 118.710 > 81 112 Sn 0.90231795959436 0.50000000000000 0.82183798201225 118.710 > 81 113 Sn 0.90910449813496 0.11888174580318 0.08851180892252 118.710 > 83 114 Sn 0.90910449813496 0.61888174580318 0.08851180892252 118.710 > 83 115 Sn 0.67940819976763 0.00000000000000 0.11054699454153 118.710 > 85 116 Sn 0.67940819976763 0.50000000000000 0.11054699454153 118.710 > 85 117 Os 0.28879064408856 0.00000000000000 0.96492375922082 190.230 > 117 118 Os 0.28879064408856 0.50000000000000 0.96492375922082 190.230 > 117 119 Os 0.38446393681927 0.25000000000000 0.23130386875545 190.230 > 119 120 Os 0.38446393681927 0.75000000000000 0.23130386875545 190.230 > 119 121 Os 0.19743570028897 0.25000000000000 0.69430268592484 190.230 > 121 122 Os 0.19743570028897 0.75000000000000 0.69430268592484 190.230 > 121 123 Os 0.78879064408856 0.25000000000000 0.96492375922082 190.230 > 117 124 Os 0.78879064408856 0.75000000000000 0.96492375922082 190.230 > 117 125 Os 0.88446393681927 0.00000000000000 0.23130386875545 190.230 > 119 126 Os 0.88446393681927 0.50000000000000 0.23130386875545 190.230 > 119 127 Os 0.69743570028897 0.00000000000000 0.69430268592484 190.230 > 121 128 Os 0.69743570028897 0.50000000000000 0.69430268592484 190.230 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7032591 0.0000000 -0.0950251 0.0000000 8.3481570 0.0000000 -0.0952788 0.0000000 7.7848352 -------------------------- Born effective charges -------------------------- 1 O -2.7878413 0.0000000 0.3482752 0.0000000 -2.7901911 -0.0000000 0.1382427 0.0000000 -3.3343298 2 O -3.9826380 0.1770488 0.2087884 0.0128501 -3.2263542 -0.3469588 0.1412819 -0.7802762 -1.4394749 3 O -3.9826380 -0.1770488 0.2087884 -0.0128501 -3.2263542 0.3469588 0.1412819 0.7802762 -1.4394749 4 O -2.8891565 0.7839699 0.4203320 0.8962865 -1.9656425 0.6943895 0.5375367 0.6027930 -3.8280988 5 O -2.8891565 -0.7839699 0.4203320 -0.8962865 -1.9656425 -0.6943895 0.5375367 -0.6027930 -3.8280988 6 O -3.1763978 0.0000000 0.1688718 0.0000000 -3.3149604 -0.0000000 0.1509431 0.0000000 -1.9147627 7 O -1.3459913 0.0000000 -0.6843137 0.0000000 -3.5680020 -0.0000000 -0.6896078 0.0000000 -3.8247111 8 O -3.0320562 0.0000000 -0.2367949 0.0000000 -2.6500941 -0.0000000 -0.0800330 0.0000000 -2.8644232 9 O -2.8580849 0.0000000 0.8961327 0.0000000 -2.8518475 -0.0000000 0.5264169 0.0000000 -3.6782197 10 O -3.1177217 0.0000000 -0.2718325 0.0000000 -2.4372847 -0.0000000 0.0188723 0.0000000 -2.7633526 11 O -2.8146530 -0.1791967 -0.4383345 -0.0574505 -2.8449655 -0.5085259 -0.2474623 -0.4739224 -3.6938134 12 O -2.8146530 0.1791967 -0.4383345 0.0574505 -2.8449655 0.5085259 -0.2474623 0.4739224 -3.6938134 13 O -3.9516463 0.2893902 -0.1367072 0.2800026 -2.9530115 -0.0536332 -0.2343220 0.0513593 -1.3956933 14 O -3.9516463 -0.2893902 -0.1367072 -0.2800026 -2.9530115 0.0536332 -0.2343220 -0.0513593 -1.3956933 15 Sn 3.9187662 0.3847110 -0.1874778 0.2710061 3.4113733 0.8382223 -0.2133915 0.5240189 2.6702380 16 Sn 3.1544973 0.6184208 -0.1234857 0.6774533 4.0872305 -0.3034366 -0.5423766 -0.7580280 5.0693453 17 Sn 3.1544973 -0.6184208 -0.1234857 -0.6774533 4.0872305 0.3034366 -0.5423766 0.7580280 5.0693453 18 Sn 2.4596369 0.0000000 -0.0855626 0.0000000 2.9081724 -0.0000000 0.0247708 0.0000000 2.6114582 19 Sn 3.8592239 0.1527981 0.1110295 0.1055076 3.7411107 0.2012822 -0.0896230 -0.0161169 2.8085706 20 Sn 3.8592239 -0.1527981 0.1110295 -0.1055076 3.7411107 -0.2012822 -0.0896230 0.0161169 2.8085706 21 Sn 4.1869489 0.0000000 -0.2702657 0.0000000 3.8079511 -0.0000000 -0.1442921 0.0000000 3.6129852 22 Sn 4.5070632 0.0000000 -0.2384646 0.0000000 4.1553738 -0.0000000 -0.3686081 0.0000000 2.6162724 23 Sn 4.6033328 0.0000000 0.1941512 0.0000000 3.1035874 -0.0000000 0.6888969 0.0000000 5.1826757 24 Sn 3.9923933 -0.0372616 -0.4128257 0.0827508 4.1051094 -0.5784645 -0.4214019 -0.6438041 3.9514954 25 Sn 3.9923933 0.0372616 -0.4128257 -0.0827508 4.1051094 0.5784645 -0.4214019 0.6438041 3.9514954 26 Sn 4.2058045 0.0000000 0.6177005 0.0000000 4.1274046 -0.0000000 0.5858618 0.0000000 4.0792604 27 Sn 3.9432665 0.0000000 -0.0047187 0.0000000 3.7217055 -0.0000000 0.3783566 0.0000000 3.1590016 28 Sn 3.9187662 -0.3847110 -0.1874778 -0.2710061 3.4113733 -0.8382223 -0.2133915 -0.5240189 2.6702380 29 Sn 3.4982401 0.0000000 0.8315577 0.0000000 3.8353661 -0.0000000 0.8889603 0.0000000 3.1569152 30 Os -4.3829581 0.0000000 -0.4778219 0.0000000 -5.8923489 -0.0000000 -0.0774982 0.0000000 -5.0692554 31 Os -4.2801421 0.0000000 0.1922171 0.0000000 -4.9408906 -0.0000000 0.0533458 0.0000000 -5.0847614 32 Os -4.9966736 0.0000000 0.1382301 0.0000000 -5.9236423 -0.0000000 0.0448899 0.0000000 -4.1698905 ---------------------------------------------------------------------------- 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 3, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 7, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 11, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 13, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 15, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 19, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 21, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 25, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 57, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 59, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 63, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 71, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 75, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 79, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 85, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 117, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 119, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 121, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 07:18:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:18:09]------------------------- 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 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cm (8) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.226123575065000 -3.561943535000001 0.000000000000000 b 6.226123575065000 3.561943535000001 0.000000000000000 c -4.110249074568529 0.000000000000000 12.295669578524574 Atomic positions (fractional): 1 O 0.22511257156475 0.22511257156475 0.25252429667972 15.999 2 O 0.74327942446258 0.23574000788944 0.81436572848971 15.999 3 O 0.23574000788944 0.74327942446258 0.81436572848971 15.999 4 O 0.42553517917690 0.97548217963806 0.40683565045269 15.999 5 O 0.97548217963806 0.42553517917690 0.40683565045269 15.999 6 O 0.34444781929374 0.34444781929374 0.63495043889114 15.999 7 O 0.42422135492788 0.42422135492788 0.41112582448010 15.999 8 O 0.62357534869749 0.62357534869749 0.94115603677020 15.999 9 O 0.12310134505813 0.12310134505813 0.52613324289396 15.999 10 O 0.95869270480205 0.95869270480205 0.99020714218025 15.999 11 O 0.12332981720916 0.69377097432888 0.53335876621817 15.999 12 O 0.69377097432888 0.12332981720916 0.53335876621817 15.999 13 O 0.35295805858245 0.81881527797322 0.11489320721285 15.999 14 O 0.81881527797322 0.35295805858245 0.11489320721285 15.999 15 Sn 0.14686798974132 0.67134100652859 0.08851180892252 118.710 16 Sn 0.09482231495589 0.57721120688295 0.34675266631960 118.710 17 Sn 0.57721120688295 0.09482231495589 0.34675266631960 118.710 18 Sn 0.01480431857228 0.01480431857228 0.62027331135046 118.710 19 Sn 0.42948018978273 0.90942022584397 0.83807540462032 118.710 20 Sn 0.90942022584397 0.42948018978273 0.83807540462032 118.710 21 Sn 0.15087084271485 0.15087084271485 0.08022499080091 118.710 22 Sn 0.44096119526832 0.44096119526832 0.87005678145101 118.710 23 Sn 0.09527829878538 0.09527829878538 0.34100575939389 118.710 24 Sn 0.48925082319727 0.00359133059523 0.57502613804509 118.710 25 Sn 0.00359133059523 0.48925082319727 0.57502613804509 118.710 26 Sn 0.48691161296768 0.48691161296768 0.58025818409151 118.710 27 Sn 0.90231795959436 0.90231795959436 0.82183798201225 118.710 28 Sn 0.67134100652859 0.14686798974132 0.08851180892252 118.710 29 Sn 0.67940819976763 0.67940819976763 0.11054699454153 118.710 30 Os 0.28879064408856 0.28879064408856 0.96492375922082 190.230 31 Os 0.88446393681927 0.88446393681927 0.23130386875545 190.230 32 Os 0.69743570028897 0.69743570028897 0.69430268592484 190.230 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.452247150130001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.247774140000004 0.000000000000000 c -4.110249074568529 0.000000000000000 12.295669578524574 Atomic positions (fractional): 1 O 0.22511257156475 0.00000000000000 0.25252429667972 15.999 > 1 2 O 0.22511257156475 0.50000000000000 0.25252429667972 15.999 > 1 3 O 0.48950971617601 0.37311514585672 0.81436572848971 15.999 > 3 4 O 0.48950971617601 0.87311514585672 0.81436572848971 15.999 > 3 5 O 0.48950971617601 0.12688485414328 0.81436572848971 15.999 > 5 6 O 0.48950971617601 0.62688485414328 0.81436572848971 15.999 > 5 7 O 0.20050867940748 0.38748675011529 0.40683565045269 15.999 > 7 8 O 0.20050867940748 0.88748675011529 0.40683565045269 15.999 > 7 9 O 0.20050867940748 0.11251324988471 0.40683565045269 15.999 > 9 10 O 0.20050867940748 0.61251324988471 0.40683565045269 15.999 > 9 11 O 0.34444781929374 0.00000000000000 0.63495043889114 15.999 > 11 12 O 0.34444781929374 0.50000000000000 0.63495043889114 15.999 > 11 13 O 0.42422135492788 0.00000000000000 0.41112582448010 15.999 > 13 14 O 0.42422135492788 0.50000000000000 0.41112582448010 15.999 > 13 15 O 0.12357534869749 0.25000000000000 0.94115603677020 15.999 > 15 16 O 0.12357534869749 0.75000000000000 0.94115603677020 15.999 > 15 17 O 0.12310134505813 0.00000000000000 0.52613324289396 15.999 > 17 18 O 0.12310134505813 0.50000000000000 0.52613324289396 15.999 > 17 19 O 0.45869270480205 0.25000000000000 0.99020714218025 15.999 > 19 20 O 0.45869270480205 0.75000000000000 0.99020714218025 15.999 > 19 21 O 0.40855039576902 0.14261028927993 0.53335876621817 15.999 > 21 22 O 0.40855039576902 0.64261028927993 0.53335876621817 15.999 > 21 23 O 0.40855039576902 0.35738971072007 0.53335876621817 15.999 > 23 24 O 0.40855039576902 0.85738971072007 0.53335876621817 15.999 > 23 25 O 0.08588666827784 0.36646430484769 0.11489320721285 15.999 > 25 26 O 0.08588666827784 0.86646430484769 0.11489320721285 15.999 > 25 27 O 0.08588666827784 0.13353569515231 0.11489320721285 15.999 > 27 28 O 0.08588666827784 0.63353569515231 0.11489320721285 15.999 > 27 29 O 0.72511257156474 0.25000000000000 0.25252429667972 15.999 > 1 30 O 0.72511257156474 0.75000000000000 0.25252429667972 15.999 > 1 31 O 0.98950971617601 0.12311514585671 0.81436572848971 15.999 > 3 32 O 0.98950971617601 0.62311514585672 0.81436572848971 15.999 > 3 33 O 0.98950971617601 0.37688485414328 0.81436572848971 15.999 > 5 34 O 0.98950971617601 0.87688485414328 0.81436572848971 15.999 > 5 35 O 0.70050867940748 0.13748675011529 0.40683565045269 15.999 > 7 36 O 0.70050867940748 0.63748675011529 0.40683565045269 15.999 > 7 37 O 0.70050867940748 0.36251324988471 0.40683565045269 15.999 > 9 38 O 0.70050867940748 0.86251324988471 0.40683565045269 15.999 > 9 39 O 0.84444781929374 0.25000000000000 0.63495043889114 15.999 > 11 40 O 0.84444781929374 0.75000000000000 0.63495043889114 15.999 > 11 41 O 0.92422135492788 0.25000000000000 0.41112582448010 15.999 > 13 42 O 0.92422135492788 0.75000000000000 0.41112582448010 15.999 > 13 43 O 0.62357534869749 0.00000000000000 0.94115603677020 15.999 > 15 44 O 0.62357534869749 0.50000000000000 0.94115603677020 15.999 > 15 45 O 0.62310134505812 0.25000000000000 0.52613324289396 15.999 > 17 46 O 0.62310134505812 0.75000000000000 0.52613324289396 15.999 > 17 47 O 0.95869270480205 0.00000000000000 0.99020714218025 15.999 > 19 48 O 0.95869270480205 0.50000000000000 0.99020714218025 15.999 > 19 49 O 0.90855039576902 0.39261028927993 0.53335876621817 15.999 > 21 50 O 0.90855039576902 0.89261028927993 0.53335876621817 15.999 > 21 51 O 0.90855039576902 0.10738971072007 0.53335876621817 15.999 > 23 52 O 0.90855039576902 0.60738971072007 0.53335876621817 15.999 > 23 53 O 0.58588666827784 0.11646430484769 0.11489320721285 15.999 > 25 54 O 0.58588666827784 0.61646430484769 0.11489320721285 15.999 > 25 55 O 0.58588666827784 0.38353569515231 0.11489320721285 15.999 > 27 56 O 0.58588666827784 0.88353569515231 0.11489320721285 15.999 > 27 57 Sn 0.40910449813496 0.13111825419682 0.08851180892252 118.710 > 57 58 Sn 0.40910449813496 0.63111825419682 0.08851180892252 118.710 > 57 59 Sn 0.33601676091942 0.12059722298177 0.34675266631960 118.710 > 59 60 Sn 0.33601676091942 0.62059722298177 0.34675266631960 118.710 > 59 61 Sn 0.33601676091942 0.37940277701823 0.34675266631960 118.710 > 61 62 Sn 0.33601676091942 0.87940277701823 0.34675266631960 118.710 > 61 63 Sn 0.01480431857228 0.00000000000000 0.62027331135046 118.710 > 63 64 Sn 0.01480431857228 0.50000000000000 0.62027331135046 118.710 > 63 65 Sn 0.16945020781335 0.36998500901531 0.83807540462032 118.710 > 65 66 Sn 0.16945020781335 0.86998500901531 0.83807540462032 118.710 > 65 67 Sn 0.16945020781335 0.13001499098469 0.83807540462032 118.710 > 67 68 Sn 0.16945020781335 0.63001499098469 0.83807540462032 118.710 > 67 69 Sn 0.15087084271485 0.00000000000000 0.08022499080091 118.710 > 69 70 Sn 0.15087084271485 0.50000000000000 0.08022499080091 118.710 > 69 71 Sn 0.44096119526832 0.00000000000000 0.87005678145101 118.710 > 71 72 Sn 0.44096119526832 0.50000000000000 0.87005678145101 118.710 > 71 73 Sn 0.09527829878538 0.00000000000000 0.34100575939389 118.710 > 73 74 Sn 0.09527829878538 0.50000000000000 0.34100575939389 118.710 > 73 75 Sn 0.24642107689625 0.37858512684949 0.57502613804509 118.710 > 75 76 Sn 0.24642107689625 0.87858512684949 0.57502613804509 118.710 > 75 77 Sn 0.24642107689625 0.12141487315051 0.57502613804509 118.710 > 77 78 Sn 0.24642107689625 0.62141487315051 0.57502613804509 118.710 > 77 79 Sn 0.48691161296768 0.00000000000000 0.58025818409151 118.710 > 79 80 Sn 0.48691161296768 0.50000000000000 0.58025818409151 118.710 > 79 81 Sn 0.40231795959436 0.25000000000000 0.82183798201225 118.710 > 81 82 Sn 0.40231795959436 0.75000000000000 0.82183798201225 118.710 > 81 83 Sn 0.40910449813496 0.36888174580318 0.08851180892252 118.710 > 83 84 Sn 0.40910449813496 0.86888174580318 0.08851180892252 118.710 > 83 85 Sn 0.17940819976763 0.25000000000000 0.11054699454153 118.710 > 85 86 Sn 0.17940819976763 0.75000000000000 0.11054699454153 118.710 > 85 87 Sn 0.90910449813496 0.38111825419682 0.08851180892252 118.710 > 57 88 Sn 0.90910449813496 0.88111825419682 0.08851180892252 118.710 > 57 89 Sn 0.83601676091942 0.37059722298177 0.34675266631960 118.710 > 59 90 Sn 0.83601676091942 0.87059722298177 0.34675266631960 118.710 > 59 91 Sn 0.83601676091942 0.12940277701823 0.34675266631960 118.710 > 61 92 Sn 0.83601676091942 0.62940277701823 0.34675266631960 118.710 > 61 93 Sn 0.51480431857228 0.25000000000000 0.62027331135046 118.710 > 63 94 Sn 0.51480431857228 0.75000000000000 0.62027331135046 118.710 > 63 95 Sn 0.66945020781335 0.11998500901531 0.83807540462032 118.710 > 65 96 Sn 0.66945020781335 0.61998500901531 0.83807540462032 118.710 > 65 97 Sn 0.66945020781335 0.38001499098469 0.83807540462032 118.710 > 67 98 Sn 0.66945020781335 0.88001499098469 0.83807540462032 118.710 > 67 99 Sn 0.65087084271485 0.25000000000000 0.08022499080091 118.710 > 69 100 Sn 0.65087084271485 0.75000000000000 0.08022499080091 118.710 > 69 101 Sn 0.94096119526832 0.25000000000000 0.87005678145101 118.710 > 71 102 Sn 0.94096119526832 0.75000000000000 0.87005678145101 118.710 > 71 103 Sn 0.59527829878538 0.25000000000000 0.34100575939389 118.710 > 73 104 Sn 0.59527829878538 0.75000000000000 0.34100575939389 118.710 > 73 105 Sn 0.74642107689625 0.12858512684949 0.57502613804509 118.710 > 75 106 Sn 0.74642107689625 0.62858512684949 0.57502613804509 118.710 > 75 107 Sn 0.74642107689625 0.37141487315051 0.57502613804509 118.710 > 77 108 Sn 0.74642107689625 0.87141487315051 0.57502613804509 118.710 > 77 109 Sn 0.98691161296768 0.25000000000000 0.58025818409151 118.710 > 79 110 Sn 0.98691161296768 0.75000000000000 0.58025818409151 118.710 > 79 111 Sn 0.90231795959436 0.00000000000000 0.82183798201225 118.710 > 81 112 Sn 0.90231795959436 0.50000000000000 0.82183798201225 118.710 > 81 113 Sn 0.90910449813496 0.11888174580318 0.08851180892252 118.710 > 83 114 Sn 0.90910449813496 0.61888174580318 0.08851180892252 118.710 > 83 115 Sn 0.67940819976763 0.00000000000000 0.11054699454153 118.710 > 85 116 Sn 0.67940819976763 0.50000000000000 0.11054699454153 118.710 > 85 117 Os 0.28879064408856 0.00000000000000 0.96492375922082 190.230 > 117 118 Os 0.28879064408856 0.50000000000000 0.96492375922082 190.230 > 117 119 Os 0.38446393681927 0.25000000000000 0.23130386875545 190.230 > 119 120 Os 0.38446393681927 0.75000000000000 0.23130386875545 190.230 > 119 121 Os 0.19743570028897 0.25000000000000 0.69430268592484 190.230 > 121 122 Os 0.19743570028897 0.75000000000000 0.69430268592484 190.230 > 121 123 Os 0.78879064408856 0.25000000000000 0.96492375922082 190.230 > 117 124 Os 0.78879064408856 0.75000000000000 0.96492375922082 190.230 > 117 125 Os 0.88446393681927 0.00000000000000 0.23130386875545 190.230 > 119 126 Os 0.88446393681927 0.50000000000000 0.23130386875545 190.230 > 119 127 Os 0.69743570028897 0.00000000000000 0.69430268592484 190.230 > 121 128 Os 0.69743570028897 0.50000000000000 0.69430268592484 190.230 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7032591 0.0000000 -0.0950251 0.0000000 8.3481570 0.0000000 -0.0952788 0.0000000 7.7848352 -------------------------- Born effective charges -------------------------- 1 O -2.7878413 0.0000000 0.3482752 0.0000000 -2.7901911 -0.0000000 0.1382427 0.0000000 -3.3343298 2 O -3.9826380 0.1770488 0.2087884 0.0128501 -3.2263542 -0.3469588 0.1412819 -0.7802762 -1.4394749 3 O -3.9826380 -0.1770488 0.2087884 -0.0128501 -3.2263542 0.3469588 0.1412819 0.7802762 -1.4394749 4 O -2.8891565 0.7839699 0.4203320 0.8962865 -1.9656425 0.6943895 0.5375367 0.6027930 -3.8280988 5 O -2.8891565 -0.7839699 0.4203320 -0.8962865 -1.9656425 -0.6943895 0.5375367 -0.6027930 -3.8280988 6 O -3.1763978 0.0000000 0.1688718 0.0000000 -3.3149604 -0.0000000 0.1509431 0.0000000 -1.9147627 7 O -1.3459913 0.0000000 -0.6843137 0.0000000 -3.5680020 -0.0000000 -0.6896078 0.0000000 -3.8247111 8 O -3.0320562 0.0000000 -0.2367949 0.0000000 -2.6500941 -0.0000000 -0.0800330 0.0000000 -2.8644232 9 O -2.8580849 0.0000000 0.8961327 0.0000000 -2.8518475 -0.0000000 0.5264169 0.0000000 -3.6782197 10 O -3.1177217 0.0000000 -0.2718325 0.0000000 -2.4372847 -0.0000000 0.0188723 0.0000000 -2.7633526 11 O -2.8146530 -0.1791967 -0.4383345 -0.0574505 -2.8449655 -0.5085259 -0.2474623 -0.4739224 -3.6938134 12 O -2.8146530 0.1791967 -0.4383345 0.0574505 -2.8449655 0.5085259 -0.2474623 0.4739224 -3.6938134 13 O -3.9516463 0.2893902 -0.1367072 0.2800026 -2.9530115 -0.0536332 -0.2343220 0.0513593 -1.3956933 14 O -3.9516463 -0.2893902 -0.1367072 -0.2800026 -2.9530115 0.0536332 -0.2343220 -0.0513593 -1.3956933 15 Sn 3.9187662 0.3847110 -0.1874778 0.2710061 3.4113733 0.8382223 -0.2133915 0.5240189 2.6702380 16 Sn 3.1544973 0.6184208 -0.1234857 0.6774533 4.0872305 -0.3034366 -0.5423766 -0.7580280 5.0693453 17 Sn 3.1544973 -0.6184208 -0.1234857 -0.6774533 4.0872305 0.3034366 -0.5423766 0.7580280 5.0693453 18 Sn 2.4596369 0.0000000 -0.0855626 0.0000000 2.9081724 -0.0000000 0.0247708 0.0000000 2.6114582 19 Sn 3.8592239 0.1527981 0.1110295 0.1055076 3.7411107 0.2012822 -0.0896230 -0.0161169 2.8085706 20 Sn 3.8592239 -0.1527981 0.1110295 -0.1055076 3.7411107 -0.2012822 -0.0896230 0.0161169 2.8085706 21 Sn 4.1869489 0.0000000 -0.2702657 0.0000000 3.8079511 -0.0000000 -0.1442921 0.0000000 3.6129852 22 Sn 4.5070632 0.0000000 -0.2384646 0.0000000 4.1553738 -0.0000000 -0.3686081 0.0000000 2.6162724 23 Sn 4.6033328 0.0000000 0.1941512 0.0000000 3.1035874 -0.0000000 0.6888969 0.0000000 5.1826757 24 Sn 3.9923933 -0.0372616 -0.4128257 0.0827508 4.1051094 -0.5784645 -0.4214019 -0.6438041 3.9514954 25 Sn 3.9923933 0.0372616 -0.4128257 -0.0827508 4.1051094 0.5784645 -0.4214019 0.6438041 3.9514954 26 Sn 4.2058045 0.0000000 0.6177005 0.0000000 4.1274046 -0.0000000 0.5858618 0.0000000 4.0792604 27 Sn 3.9432665 0.0000000 -0.0047187 0.0000000 3.7217055 -0.0000000 0.3783566 0.0000000 3.1590016 28 Sn 3.9187662 -0.3847110 -0.1874778 -0.2710061 3.4113733 -0.8382223 -0.2133915 -0.5240189 2.6702380 29 Sn 3.4982401 0.0000000 0.8315577 0.0000000 3.8353661 -0.0000000 0.8889603 0.0000000 3.1569152 30 Os -4.3829581 0.0000000 -0.4778219 0.0000000 -5.8923489 -0.0000000 -0.0774982 0.0000000 -5.0692554 31 Os -4.2801421 0.0000000 0.1922171 0.0000000 -4.9408906 -0.0000000 0.0533458 0.0000000 -5.0847614 32 Os -4.9966736 0.0000000 0.1382301 0.0000000 -5.9236423 -0.0000000 0.0448899 0.0000000 -4.1698905 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 315, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/78) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.732 ( -0.000 0.000 0.000) 0.000 2.754 ( -0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.491 ( -0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 6.133 ( 0.000 0.000 0.000) 0.000 6.275 ( 0.000 0.000 0.000) 0.000 6.415 ( 0.000 0.000 0.000) 0.000 6.483 ( 0.000 0.000 0.000) 0.000 6.568 ( 0.000 0.000 0.000) 0.000 6.666 ( 0.000 0.000 -0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.891 ( 0.000 0.000 0.000) 0.000 6.960 ( 0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 7.147 ( 0.000 0.000 0.000) 0.000 7.402 ( 0.000 0.000 0.000) 0.000 7.489 ( 0.000 0.000 0.000) 0.000 7.583 ( 0.000 0.000 0.000) 0.000 7.793 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 0.000 0.000) 0.000 8.144 ( 0.000 0.000 0.000) 0.000 8.208 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 9.003 ( 0.000 0.000 0.000) 0.000 9.095 ( 0.000 0.000 0.000) 0.000 9.116 ( 0.000 0.000 0.000) 0.000 9.168 ( 0.000 0.000 0.000) 0.000 9.466 ( 0.000 0.000 0.000) 0.000 9.704 ( 0.000 0.000 0.000) 0.000 9.839 ( 0.000 0.000 0.000) 0.000 9.886 ( 0.000 0.000 0.000) 0.000 10.334 ( 0.000 0.000 0.000) 0.000 10.601 ( 0.000 0.000 0.000) 0.000 10.766 ( 0.000 0.000 0.000) 0.000 10.934 ( 0.000 0.000 0.000) 0.000 11.677 ( 0.000 0.000 0.000) 0.000 12.160 ( 0.000 0.000 0.000) 0.000 12.185 ( 0.000 0.000 0.000) 0.000 12.470 ( 0.000 0.000 0.000) 0.000 13.033 ( 0.000 0.000 0.000) 0.000 13.129 ( 0.000 0.000 0.000) 0.000 13.265 ( 0.000 0.000 0.000) 0.000 13.400 ( 0.000 0.000 0.000) 0.000 14.180 ( 0.000 0.000 0.000) 0.000 15.386 ( 0.000 0.000 -0.000) 0.000 15.426 ( 0.000 0.000 0.000) 0.000 15.497 ( 0.000 0.000 0.000) 0.000 15.510 ( 0.000 0.000 0.000) 0.000 16.315 ( 0.000 0.000 0.000) 0.000 16.663 ( 0.000 0.000 0.000) 0.000 16.801 ( 0.000 0.000 0.000) 0.000 16.841 ( 0.000 0.000 0.000) 0.000 16.905 ( 0.000 0.000 0.000) 0.000 16.985 ( 0.000 0.000 0.000) 0.000 17.860 ( 0.000 0.000 0.000) 0.000 17.981 ( 0.000 0.000 0.000) 0.000 18.038 ( 0.000 0.000 0.000) 0.000 18.463 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/78) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 11.744 -23.368 7.333) 27.162 0.621 ( 13.258 -26.769 2.097) 29.946 0.994 ( 25.878 -39.073 7.315) 47.433 1.748 ( 0.463 2.853 -1.208) 3.132 1.791 ( 0.158 -4.987 -0.347) 5.001 1.864 ( 4.321 -2.770 0.431) 5.150 1.998 ( -2.094 -3.729 -5.322) 6.827 2.072 ( 3.900 -6.109 -3.024) 7.853 2.126 ( 3.276 -7.606 1.612) 8.437 2.212 ( 3.390 -7.443 -0.904) 8.229 2.414 ( 4.594 -0.925 1.456) 4.907 2.685 ( -1.788 -2.928 0.484) 3.465 2.747 ( -0.029 -0.010 0.429) 0.430 2.792 ( 2.011 -3.430 1.029) 4.108 2.885 ( -0.538 -2.154 0.703) 2.329 2.909 ( -0.433 -2.989 -2.081) 3.667 2.994 ( 1.248 -2.632 0.094) 2.914 3.020 ( 2.535 -1.335 -0.058) 2.866 3.157 ( 1.911 0.004 -1.217) 2.265 3.227 ( 3.270 -0.312 0.453) 3.316 3.331 ( 4.443 -3.801 -3.298) 6.713 3.356 ( -1.260 -3.426 -3.560) 5.099 3.481 ( 0.498 -0.840 -1.748) 2.002 3.578 ( 3.187 -1.407 6.932) 7.758 3.886 ( -2.146 7.292 -0.250) 7.605 3.955 ( -1.438 3.921 -1.028) 4.301 4.071 ( 0.324 0.075 4.244) 4.257 4.091 ( -2.055 0.438 4.632) 5.086 4.304 ( -2.391 -5.409 -4.413) 7.379 4.438 ( -1.603 1.602 -0.683) 2.367 4.533 ( 1.633 -2.535 4.874) 5.731 4.711 ( -0.606 1.576 -0.222) 1.703 4.820 ( -1.159 -0.742 1.363) 1.937 4.922 ( -3.308 1.429 -3.758) 5.206 4.996 ( -3.741 -1.797 -1.881) 4.557 5.121 ( -2.542 7.606 3.119) 8.605 5.369 ( 0.754 5.896 -5.020) 7.781 5.541 ( 6.837 6.110 7.003) 11.538 5.620 ( -4.409 -0.130 1.681) 4.720 5.774 ( 0.352 -1.276 -5.068) 5.237 5.792 ( -0.790 2.745 1.156) 3.081 5.852 ( -0.355 -5.610 0.156) 5.623 6.139 ( 0.267 2.185 0.246) 2.215 6.232 ( 1.891 5.675 -2.945) 6.667 6.381 ( -1.570 4.627 4.404) 6.578 6.503 ( 2.155 -0.845 -1.354) 2.682 6.599 ( -3.130 -1.892 -2.514) 4.438 6.696 ( 1.227 -0.792 2.741) 3.106 6.782 ( 0.137 3.562 0.441) 3.592 6.929 ( -1.353 2.051 -0.666) 2.545 7.032 ( -4.515 -0.175 -1.613) 4.797 7.080 ( -4.015 -1.432 -3.773) 5.693 7.187 ( 1.335 -0.909 1.306) 2.077 7.359 ( -2.955 4.593 -0.404) 5.477 7.459 ( -3.200 4.061 1.835) 5.486 7.574 ( 0.563 3.199 3.103) 4.492 7.751 ( 0.220 4.459 3.617) 5.746 7.882 ( 1.887 -3.641 -0.163) 4.105 8.082 ( -3.576 4.256 -0.204) 5.563 8.249 ( 6.893 1.436 1.853) 7.281 8.502 ( 3.070 -8.978 1.585) 9.620 8.973 ( -2.328 1.719 -2.091) 3.571 9.052 ( 0.742 2.517 0.166) 2.629 9.135 ( -0.918 0.564 -0.135) 1.085 9.215 ( 2.657 -4.620 -0.055) 5.330 9.688 ( -0.931 0.397 -0.137) 1.021 9.740 ( -4.320 0.466 0.842) 4.425 9.899 ( -4.199 -6.642 -0.277) 7.863 10.001 ( 2.044 -3.211 -3.086) 4.901 10.477 ( -10.537 -1.490 1.588) 10.760 10.724 ( 0.397 1.470 -0.886) 1.762 10.875 ( 2.773 -1.627 -3.245) 4.568 11.152 ( -8.212 -3.901 -16.199) 18.576 11.599 ( -2.796 8.038 6.448) 10.678 12.046 ( -1.274 9.057 7.042) 11.543 12.358 ( -1.362 -10.022 0.799) 10.145 12.640 ( -11.217 -7.992 1.087) 13.816 13.090 ( 3.449 1.370 1.445) 3.983 13.252 ( -0.571 -0.408 -1.512) 1.667 13.471 ( 6.737 -2.111 2.821) 7.603 13.998 ( 10.683 3.177 -32.079) 33.960 14.450 ( 14.530 9.920 19.801) 26.488 15.131 ( 1.499 25.739 1.071) 25.805 15.452 ( 1.415 1.096 0.218) 1.803 15.520 ( -0.006 -1.339 -0.059) 1.340 15.924 ( 3.003 -5.968 6.746) 9.494 16.327 ( 0.639 -0.974 0.012) 1.165 16.599 ( -5.927 4.362 2.055) 7.641 16.859 ( 5.194 2.498 -0.274) 5.770 16.889 ( 0.351 0.229 -0.306) 0.519 17.044 ( -0.328 -10.100 0.487) 10.117 17.130 ( -0.379 -5.101 -5.159) 7.265 17.867 ( 3.334 5.176 1.050) 6.246 18.039 ( 0.412 0.172 0.185) 0.483 18.302 ( 7.902 3.722 -3.943) 9.583 18.491 ( 2.084 0.293 6.695) 7.018 ======================= Grid point 2 (3/78) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 10.625 -20.911 6.788) 24.418 1.201 ( 11.836 -23.637 1.680) 26.488 1.690 ( 1.474 0.184 -4.033) 4.298 1.849 ( 3.108 -4.321 1.489) 5.527 1.921 ( 12.620 -24.795 3.940) 28.100 2.018 ( 6.257 -11.163 0.100) 12.797 2.068 ( 3.564 -9.393 -8.173) 12.951 2.212 ( 4.971 -4.626 -2.696) 7.306 2.340 ( 6.087 -10.016 -1.630) 11.833 2.377 ( 1.520 -7.063 0.164) 7.227 2.509 ( 4.982 -3.343 0.921) 6.070 2.649 ( -3.189 2.466 0.769) 4.104 2.744 ( 1.351 0.185 1.292) 1.879 2.842 ( 0.563 2.364 4.270) 4.913 2.902 ( -1.150 -0.266 -3.293) 3.498 2.974 ( 0.980 -2.514 -0.127) 2.701 3.035 ( 3.447 -3.296 1.478) 4.993 3.111 ( 0.112 -5.017 -0.116) 5.020 3.244 ( 6.578 -2.638 -1.352) 7.215 3.280 ( 0.314 -0.537 1.903) 2.002 3.375 ( 2.269 -7.546 -1.831) 8.090 3.514 ( 3.855 -2.452 -1.110) 4.701 3.568 ( 4.296 -10.465 -1.305) 11.387 3.676 ( 3.199 -1.685 2.454) 4.370 3.741 ( 0.464 2.751 -0.078) 2.791 3.874 ( -1.030 1.590 -2.037) 2.782 4.060 ( -2.802 -0.331 3.659) 4.620 4.135 ( 2.817 -0.511 6.650) 7.240 4.324 ( -0.358 1.572 -1.587) 2.262 4.406 ( 0.256 -1.759 -5.034) 5.338 4.524 ( -2.407 4.544 0.435) 5.160 4.664 ( -2.590 4.662 -1.073) 5.440 4.794 ( -2.352 1.436 -4.832) 5.562 4.866 ( -2.109 -0.609 1.116) 2.463 4.921 ( -10.123 -0.209 -1.795) 10.283 5.059 ( 1.804 2.056 6.223) 6.798 5.259 ( -2.155 4.498 -1.586) 5.234 5.419 ( -3.579 7.859 0.622) 8.658 5.554 ( -1.737 6.650 3.538) 7.730 5.682 ( -3.701 6.219 -0.894) 7.292 5.763 ( 1.010 1.412 1.957) 2.616 5.986 ( -0.363 -2.870 -4.126) 5.039 6.116 ( 2.231 -2.173 -2.271) 3.854 6.197 ( 1.635 -2.204 -1.230) 3.008 6.303 ( -1.046 3.502 5.885) 6.927 6.511 ( 0.832 4.032 2.092) 4.618 6.588 ( -0.385 -0.206 -3.812) 3.837 6.669 ( -1.248 1.104 -0.904) 1.896 6.765 ( -0.805 0.348 3.021) 3.145 6.862 ( -1.336 2.679 -1.691) 3.439 6.974 ( -2.541 2.121 0.413) 3.335 7.052 ( -3.442 -0.480 -2.450) 4.252 7.172 ( -4.646 4.163 0.819) 6.292 7.242 ( -0.407 3.362 0.215) 3.393 7.345 ( -2.596 4.264 -0.670) 5.036 7.509 ( -0.951 4.516 1.399) 4.823 7.693 ( 0.372 3.466 1.791) 3.920 7.926 ( -0.401 3.739 -0.659) 3.818 7.974 ( -2.436 0.387 -0.027) 2.466 8.349 ( 7.209 -4.004 1.077) 8.317 8.712 ( 4.606 -7.136 3.044) 9.022 8.907 ( -2.763 0.520 -4.134) 4.999 9.040 ( 1.131 -0.654 -0.251) 1.331 9.130 ( -0.287 -1.345 0.018) 1.375 9.345 ( 3.585 -6.192 0.550) 7.176 9.660 ( 0.970 3.636 -0.202) 3.769 9.693 ( -3.583 0.171 1.011) 3.727 9.944 ( -1.863 -2.355 -3.625) 4.707 10.070 ( -0.896 -3.753 1.035) 3.995 10.399 ( -4.137 2.023 2.163) 5.088 10.693 ( 1.168 2.467 -0.780) 2.839 10.921 ( -1.555 -3.042 -2.669) 4.336 11.035 ( -6.459 3.737 -5.110) 9.044 11.473 ( -2.524 4.243 2.519) 5.543 11.890 ( -1.889 8.290 3.785) 9.307 12.517 ( -1.389 -9.174 -0.129) 9.279 12.683 ( -4.379 -5.595 -0.814) 7.151 13.109 ( -0.185 -1.027 2.299) 2.525 13.275 ( 2.811 -1.534 -1.921) 3.734 13.578 ( 5.013 -1.665 1.810) 5.584 13.929 ( 5.758 6.067 -5.768) 10.160 14.478 ( 5.654 4.289 2.805) 7.631 14.700 ( 2.480 23.202 -0.157) 23.335 15.452 ( 1.373 0.741 0.097) 1.563 15.553 ( 0.411 -2.054 -0.141) 2.100 16.029 ( -0.019 -2.470 2.403) 3.446 16.357 ( 0.604 -1.393 -0.176) 1.528 16.452 ( -6.428 4.166 0.608) 7.684 16.836 ( 1.385 2.836 -1.513) 3.500 16.900 ( 1.864 0.208 0.263) 1.894 17.185 ( -0.326 -6.019 0.149) 6.030 17.293 ( 0.723 -12.598 -0.661) 12.636 17.806 ( 1.873 4.695 0.128) 5.057 18.035 ( -0.028 0.394 0.069) 0.401 18.281 ( 1.180 3.252 -0.159) 3.463 18.543 ( 3.888 -0.949 1.073) 4.143 ======================= Grid point 3 (4/78) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 6.625 -14.179 5.733) 16.667 1.622 ( 4.157 -5.813 -5.299) 8.897 1.720 ( 4.529 -11.650 1.608) 12.602 1.898 ( 1.394 -2.567 0.326) 2.939 2.101 ( 3.111 -2.664 -5.320) 6.714 2.162 ( 2.286 -4.582 -2.254) 5.595 2.291 ( 0.493 -1.819 -2.317) 2.987 2.411 ( -0.481 -0.942 0.721) 1.280 2.462 ( -0.482 -1.511 -3.878) 4.189 2.546 ( -0.703 1.314 -2.061) 2.544 2.609 ( 0.590 -2.376 2.561) 3.543 2.763 ( 9.658 -9.185 2.428) 13.548 2.809 ( 5.260 -11.884 1.472) 13.079 2.867 ( 6.165 -4.865 7.769) 11.047 2.884 ( -0.384 -1.768 -1.057) 2.095 3.007 ( -0.521 -2.866 -1.921) 3.489 3.117 ( 3.527 0.881 0.489) 3.668 3.176 ( 0.039 -2.563 0.692) 2.655 3.297 ( 4.216 -2.552 -0.795) 4.992 3.336 ( 3.639 -0.992 2.155) 4.343 3.479 ( -0.439 1.440 2.244) 2.702 3.590 ( -0.643 -1.545 -2.925) 3.370 3.625 ( -1.190 -3.821 1.724) 4.358 3.811 ( 3.321 -7.096 2.790) 8.317 3.838 ( 6.009 -4.045 0.021) 7.243 3.948 ( 3.661 -5.626 0.170) 6.715 4.063 ( -3.056 -1.887 2.358) 4.296 4.145 ( 0.575 2.281 -1.136) 2.613 4.309 ( 4.190 1.833 -3.846) 5.976 4.368 ( -1.651 6.426 -4.110) 7.804 4.466 ( -0.362 -0.556 -0.770) 1.016 4.534 ( 1.826 1.033 -2.309) 3.120 4.674 ( -11.727 4.496 -1.088) 12.606 4.754 ( -3.197 3.831 -2.635) 5.642 4.945 ( -3.895 -4.555 3.993) 7.201 5.058 ( -0.145 1.037 3.071) 3.244 5.166 ( -1.909 3.383 0.658) 3.940 5.269 ( -3.950 4.951 -1.221) 6.450 5.422 ( -2.185 7.062 3.265) 8.081 5.506 ( -1.801 7.001 0.530) 7.248 5.722 ( -2.621 2.323 -3.036) 4.635 5.975 ( 1.509 0.354 -1.459) 2.129 6.197 ( -1.147 1.675 3.578) 4.114 6.228 ( 3.973 -3.007 -0.363) 4.996 6.357 ( 1.383 -6.033 -2.434) 6.651 6.462 ( 0.745 2.402 2.767) 3.739 6.535 ( -1.600 0.195 0.260) 1.633 6.658 ( -0.831 3.154 0.637) 3.324 6.737 ( -2.461 0.484 -1.525) 2.935 6.806 ( -0.333 2.374 -1.447) 2.800 6.915 ( -0.580 2.432 -0.479) 2.546 7.014 ( -1.633 0.554 -0.027) 1.724 7.063 ( -2.688 1.869 0.085) 3.275 7.186 ( -0.373 2.442 0.572) 2.536 7.284 ( -1.267 1.280 0.278) 1.822 7.427 ( -1.398 3.060 0.561) 3.411 7.637 ( -1.323 3.105 0.367) 3.395 7.807 ( -1.497 4.882 -0.400) 5.122 7.978 ( -0.408 -0.369 -0.116) 0.562 8.498 ( 4.960 -3.986 0.567) 6.389 8.783 ( -0.265 0.351 0.953) 1.049 8.914 ( 0.673 -2.047 -1.705) 2.748 9.101 ( 4.957 -2.014 0.070) 5.350 9.190 ( -0.338 -5.512 -0.104) 5.523 9.485 ( 3.074 -2.173 0.907) 3.872 9.592 ( -3.390 -1.062 -0.222) 3.559 9.666 ( -1.865 0.089 0.444) 1.919 9.908 ( -0.010 4.230 -3.604) 5.557 10.109 ( -1.713 -1.586 1.286) 2.665 10.357 ( -1.259 0.290 1.796) 2.212 10.662 ( 0.284 1.549 -0.250) 1.594 10.855 ( -4.210 3.556 -1.911) 5.833 10.978 ( -0.508 -0.816 -0.226) 0.988 11.404 ( -2.413 1.786 0.351) 3.022 11.772 ( -0.508 4.285 1.204) 4.480 12.637 ( -1.014 -5.340 1.013) 5.530 12.735 ( -1.369 -3.767 -1.681) 4.346 13.137 ( -1.365 -1.887 2.125) 3.153 13.336 ( 4.235 -1.427 -1.655) 4.766 13.630 ( 0.008 -1.431 -0.051) 1.432 13.887 ( 4.615 3.268 -0.084) 5.655 14.292 ( -1.791 14.570 0.382) 14.685 14.535 ( 5.670 4.240 -0.152) 7.082 15.452 ( 0.727 0.447 0.023) 0.854 15.593 ( 0.717 -1.652 -0.120) 1.805 16.025 ( -1.953 1.573 0.145) 2.512 16.344 ( -2.686 0.313 0.147) 2.708 16.408 ( 0.512 -1.061 0.370) 1.234 16.792 ( -0.268 1.928 -1.326) 2.355 16.914 ( 0.967 0.056 0.358) 1.033 17.289 ( 1.043 -5.078 -0.044) 5.184 17.478 ( -1.769 -7.331 0.997) 7.607 17.759 ( 3.393 2.778 -0.331) 4.398 18.033 ( -0.266 -0.433 0.080) 0.515 18.215 ( -1.017 3.910 0.006) 4.040 18.595 ( 2.508 -0.780 0.021) 2.626 ======================= Grid point 4 (5/78) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 0.000 -0.000 0.000) 0.000 1.728 ( 0.000 -0.000 0.000) 0.000 1.929 ( 0.000 -0.000 -0.000) 0.000 1.973 ( 0.000 -0.000 0.000) 0.000 2.114 ( 0.000 -0.000 -0.000) 0.000 2.195 ( 0.000 -0.000 -0.000) 0.000 2.290 ( 0.000 -0.000 -0.000) 0.000 2.364 ( 0.000 -0.000 0.000) 0.000 2.458 ( 0.000 -0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 -0.000 0.000) 0.000 2.824 ( 0.000 -0.000 -0.000) 0.000 2.871 ( 0.000 -0.000 0.000) 0.000 2.911 ( 0.000 -0.000 -0.000) 0.000 2.991 ( 0.000 -0.000 0.000) 0.000 3.100 ( 0.000 -0.000 0.000) 0.000 3.179 ( 0.000 -0.000 0.000) 0.000 3.230 ( 0.000 -0.000 -0.000) 0.000 3.365 ( -0.000 -0.000 0.000) 0.000 3.407 ( -0.000 -0.000 0.000) 0.000 3.514 ( 0.000 -0.000 0.000) 0.000 3.571 ( -0.000 0.000 -0.000) 0.000 3.605 ( 0.000 0.000 -0.000) 0.000 3.892 ( -0.000 -0.000 -0.000) 0.000 3.933 ( 0.000 -0.000 0.000) 0.000 4.002 ( 0.000 -0.000 0.000) 0.000 4.055 ( -0.000 -0.000 0.000) 0.000 4.125 ( 0.000 -0.000 -0.000) 0.000 4.262 ( 0.000 -0.000 0.000) 0.000 4.348 ( 0.000 -0.000 -0.000) 0.000 4.450 ( -0.000 0.000 0.000) 0.000 4.490 ( 0.000 -0.000 -0.000) 0.000 4.561 ( -0.000 -0.000 0.000) 0.000 4.791 ( 0.000 -0.000 0.000) 0.000 4.972 ( -0.000 -0.000 0.000) 0.000 5.027 ( 0.000 -0.000 0.000) 0.000 5.095 ( 0.000 -0.000 0.000) 0.000 5.190 ( 0.000 -0.000 -0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 -0.000 0.000) 0.000 5.662 ( 0.000 -0.000 0.000) 0.000 5.983 ( 0.000 -0.000 0.000) 0.000 6.170 ( 0.000 -0.000 -0.000) 0.000 6.294 ( 0.000 -0.000 0.000) 0.000 6.405 ( 0.000 -0.000 0.000) 0.000 6.450 ( 0.000 -0.000 0.000) 0.000 6.571 ( 0.000 -0.000 0.000) 0.000 6.609 ( -0.000 -0.000 0.000) 0.000 6.684 ( 0.000 -0.000 0.000) 0.000 6.771 ( 0.000 -0.000 0.000) 0.000 6.894 ( 0.000 -0.000 -0.000) 0.000 7.008 ( -0.000 -0.000 -0.000) 0.000 7.037 ( 0.000 -0.000 0.000) 0.000 7.171 ( 0.000 -0.000 -0.000) 0.000 7.263 ( 0.000 -0.000 0.000) 0.000 7.395 ( 0.000 -0.000 -0.000) 0.000 7.587 ( -0.000 -0.000 -0.000) 0.000 7.757 ( 0.000 -0.000 0.000) 0.000 7.978 ( 0.000 -0.000 -0.000) 0.000 8.558 ( 0.000 -0.000 0.000) 0.000 8.780 ( 0.000 -0.000 0.000) 0.000 8.933 ( 0.000 -0.000 0.000) 0.000 9.162 ( 0.000 -0.000 -0.000) 0.000 9.254 ( 0.000 -0.000 0.000) 0.000 9.449 ( 0.000 -0.000 0.000) 0.000 9.636 ( 0.000 -0.000 0.000) 0.000 9.701 ( 0.000 -0.000 0.000) 0.000 9.811 ( 0.000 -0.000 -0.000) 0.000 10.111 ( 0.000 -0.000 -0.000) 0.000 10.357 ( 0.000 -0.000 0.000) 0.000 10.649 ( 0.000 -0.000 0.000) 0.000 10.796 ( 0.000 -0.000 0.000) 0.000 10.982 ( 0.000 -0.000 0.000) 0.000 11.373 ( 0.000 -0.000 0.000) 0.000 11.736 ( 0.000 -0.000 0.000) 0.000 12.681 ( 0.000 -0.000 -0.000) 0.000 12.762 ( 0.000 -0.000 -0.000) 0.000 13.152 ( 0.000 -0.000 -0.000) 0.000 13.372 ( 0.000 -0.000 0.000) 0.000 13.645 ( 0.000 -0.000 0.000) 0.000 13.890 ( 0.000 -0.000 -0.000) 0.000 14.132 ( 0.000 -0.000 0.000) 0.000 14.528 ( 0.000 -0.000 0.000) 0.000 15.452 ( 0.000 -0.000 0.000) 0.000 15.613 ( 0.000 -0.000 -0.000) 0.000 15.991 ( 0.000 -0.000 0.000) 0.000 16.333 ( 0.000 -0.000 0.000) 0.000 16.425 ( 0.000 -0.000 0.000) 0.000 16.768 ( 0.000 -0.000 -0.000) 0.000 16.919 ( 0.000 -0.000 0.000) 0.000 17.351 ( 0.000 -0.000 0.000) 0.000 17.518 ( 0.000 -0.000 0.000) 0.000 17.766 ( 0.000 -0.000 0.000) 0.000 18.042 ( 0.000 -0.000 0.000) 0.000 18.161 ( 0.000 -0.000 0.000) 0.000 18.615 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/78) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 26.646 0.000 3.249) 26.844 0.580 ( 25.486 0.000 8.605) 26.899 1.087 ( 47.109 0.000 17.080) 50.110 1.737 ( 1.517 0.000 -0.253) 1.537 1.796 ( 1.147 0.000 -6.371) 6.473 1.933 ( 5.968 0.000 3.959) 7.161 1.937 ( 2.835 0.000 -7.248) 7.783 2.030 ( 1.506 0.000 2.828) 3.204 2.092 ( 9.441 0.000 -6.872) 11.677 2.198 ( 7.155 0.000 0.676) 7.187 2.496 ( 8.902 0.000 1.604) 9.045 2.613 ( -1.034 -0.000 0.659) 1.226 2.749 ( 0.716 0.000 1.416) 1.586 2.810 ( -1.516 -0.000 2.600) 3.009 2.854 ( 2.281 0.000 -1.629) 2.804 2.869 ( 1.036 0.000 -0.034) 1.037 2.976 ( 3.036 0.000 -0.198) 3.043 3.064 ( 4.444 0.000 -1.196) 4.602 3.182 ( 2.873 0.000 -4.034) 4.952 3.278 ( 6.510 0.000 -7.457) 9.899 3.296 ( 8.754 0.000 -1.553) 8.890 3.394 ( 3.004 0.000 5.127) 5.942 3.450 ( 0.752 0.000 -5.452) 5.503 3.622 ( 2.578 0.000 7.921) 8.330 3.943 ( -6.739 -0.000 1.553) 6.916 3.955 ( 0.012 0.000 -7.517) 7.517 4.081 ( -2.174 -0.000 7.280) 7.597 4.089 ( -0.403 -0.000 4.329) 4.348 4.198 ( -2.636 -0.000 4.363) 5.098 4.418 ( -3.624 -0.000 0.053) 3.624 4.559 ( 1.970 0.000 5.864) 6.187 4.712 ( -0.694 -0.000 -0.253) 0.739 4.800 ( -3.191 -0.000 0.968) 3.335 4.881 ( -11.233 -0.000 -4.092) 11.955 4.908 ( -1.102 -0.000 -0.094) 1.106 5.186 ( -1.863 -0.000 3.400) 3.877 5.492 ( 1.503 0.000 -10.278) 10.387 5.552 ( -2.843 -0.000 0.494) 2.886 5.656 ( -0.965 -0.000 0.145) 0.976 5.658 ( -0.997 -0.000 3.281) 3.429 5.803 ( -2.257 -0.000 -0.883) 2.424 5.878 ( 2.121 0.000 2.296) 3.125 6.143 ( -6.304 -0.000 -0.262) 6.310 6.300 ( -4.201 -0.000 -5.899) 7.242 6.410 ( -1.214 -0.000 1.703) 2.091 6.474 ( -0.218 -0.000 -1.649) 1.663 6.581 ( 0.252 0.000 3.372) 3.382 6.717 ( 0.068 0.000 2.748) 2.749 6.855 ( 1.549 0.000 -2.182) 2.676 6.885 ( -0.638 -0.000 0.124) 0.650 6.941 ( -1.793 -0.000 -0.072) 1.794 7.008 ( -5.830 -0.000 -6.580) 8.791 7.191 ( 0.194 0.000 2.459) 2.467 7.382 ( -1.650 -0.000 -0.183) 1.660 7.443 ( -8.049 -0.000 1.218) 8.140 7.616 ( -2.531 -0.000 3.653) 4.444 7.815 ( -2.576 -0.000 6.326) 6.830 7.893 ( 7.129 0.000 0.056) 7.129 8.075 ( -5.008 -0.000 -0.095) 5.009 8.387 ( 1.965 0.000 0.310) 1.990 8.455 ( 7.004 0.000 4.019) 8.075 8.977 ( -2.779 -0.000 0.786) 2.888 9.111 ( -0.512 -0.000 0.019) 0.513 9.203 ( 7.356 0.000 1.606) 7.529 9.220 ( 3.039 0.000 -0.754) 3.132 9.453 ( -1.158 -0.000 -0.210) 1.177 9.709 ( 0.429 0.000 -0.514) 0.670 9.806 ( -3.403 -0.000 -0.023) 3.403 10.024 ( 3.033 0.000 -3.915) 4.953 10.317 ( -1.551 -0.000 0.053) 1.552 10.719 ( -0.752 -0.000 -0.292) 0.807 10.939 ( 0.414 0.000 0.078) 0.422 10.957 ( -0.358 -0.000 -17.027) 17.031 11.652 ( -7.679 -0.000 6.923) 10.339 12.169 ( 0.609 0.000 0.383) 0.720 12.197 ( -10.228 -0.000 10.562) 14.703 12.469 ( 0.101 0.000 -0.520) 0.529 13.125 ( -0.388 -0.000 0.110) 0.403 13.219 ( -1.730 -0.000 -1.876) 2.552 13.526 ( 8.000 0.000 2.082) 8.266 14.033 ( 13.598 0.000 -28.443) 31.527 14.713 ( -3.070 -0.000 6.534) 7.220 15.440 ( 1.360 0.000 -0.072) 1.362 15.482 ( 0.917 0.000 0.139) 0.928 15.505 ( -0.431 -0.000 0.069) 0.437 15.940 ( -6.736 -0.000 3.331) 7.515 16.328 ( 1.270 0.000 0.005) 1.270 16.580 ( -10.994 -0.000 3.796) 11.631 16.813 ( 1.075 0.000 0.037) 1.076 16.912 ( -0.506 -0.000 -3.863) 3.896 16.982 ( -0.321 -0.000 -0.051) 0.325 17.130 ( 9.708 0.000 -3.228) 10.231 17.977 ( -0.384 -0.000 0.001) 0.384 18.015 ( -0.288 -0.000 -1.539) 1.566 18.403 ( 0.567 0.000 -6.841) 6.864 18.666 ( 3.712 0.000 8.022) 8.839 ======================= Grid point 11 (7/78) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 19.876 -14.182 9.021) 26.030 1.037 ( 22.601 -15.616 2.328) 27.570 1.707 ( 13.634 -3.842 0.821) 14.189 1.765 ( 18.919 -7.809 4.161) 20.886 1.822 ( 5.025 -6.412 0.244) 8.150 1.962 ( 4.657 0.281 -0.316) 4.676 2.015 ( 10.438 -4.370 -6.467) 13.034 2.156 ( 4.482 -7.079 0.716) 8.409 2.249 ( 9.920 -6.788 -4.373) 12.791 2.329 ( 7.449 -4.657 -0.108) 8.786 2.557 ( 7.206 1.324 -0.080) 7.327 2.666 ( -1.540 -0.663 2.734) 3.207 2.753 ( 0.773 -2.076 0.926) 2.401 2.828 ( -0.268 -1.947 1.377) 2.400 2.873 ( 2.804 -1.319 -1.405) 3.403 2.926 ( -0.037 -4.163 0.455) 4.188 3.026 ( 3.919 -0.026 -0.394) 3.939 3.096 ( 5.036 -0.451 -2.426) 5.608 3.230 ( 5.501 -0.666 0.059) 5.541 3.275 ( 1.025 -0.208 -2.785) 2.975 3.379 ( 5.671 2.357 2.739) 6.725 3.485 ( 10.353 -6.044 -7.545) 14.164 3.514 ( 4.367 -2.290 0.289) 4.939 3.696 ( 3.466 -2.139 2.897) 4.998 3.816 ( -0.221 3.708 -0.515) 3.750 3.901 ( -3.191 3.904 -1.375) 5.226 4.033 ( -3.936 0.023 3.613) 5.342 4.164 ( -0.887 -2.682 5.998) 6.630 4.234 ( -1.510 -4.371 -1.519) 4.867 4.393 ( -2.037 0.087 0.770) 2.180 4.570 ( -1.071 2.078 2.768) 3.623 4.693 ( -2.119 1.353 0.043) 2.514 4.730 ( -7.810 0.609 -0.870) 7.882 4.803 ( -4.509 -2.344 1.235) 5.230 4.885 ( -2.791 2.033 -2.746) 4.412 5.144 ( -0.603 3.079 3.395) 4.622 5.330 ( -2.476 8.223 -4.116) 9.523 5.479 ( -6.084 4.168 0.823) 7.420 5.598 ( -7.264 1.979 -1.258) 7.633 5.721 ( -2.706 3.679 0.295) 4.577 5.808 ( 0.548 -4.433 0.516) 4.496 5.863 ( -1.786 -2.315 2.382) 3.772 6.137 ( 3.087 -1.332 0.501) 3.399 6.185 ( -2.532 3.397 -5.985) 7.333 6.372 ( -2.273 3.342 5.737) 7.018 6.510 ( -1.953 -2.577 -4.465) 5.513 6.576 ( 0.714 -0.614 3.252) 3.386 6.696 ( -1.409 3.159 -1.930) 3.961 6.794 ( -0.840 2.717 2.575) 3.837 6.888 ( -1.045 2.331 -1.954) 3.216 6.935 ( -3.847 -1.151 -2.403) 4.679 6.971 ( -4.227 -3.742 -0.966) 5.727 7.188 ( -1.908 1.616 2.147) 3.296 7.297 ( -2.208 4.248 -0.940) 4.879 7.366 ( -4.492 2.133 -0.460) 4.994 7.563 ( -3.655 3.025 2.091) 5.184 7.767 ( -1.471 3.616 1.797) 4.298 7.982 ( 7.313 -0.275 0.093) 7.319 7.993 ( -3.454 3.747 0.206) 5.100 8.401 ( 6.058 0.878 1.361) 6.271 8.621 ( 7.430 -8.134 1.184) 11.081 8.921 ( -1.303 3.697 0.262) 3.929 9.071 ( 0.869 3.780 -0.023) 3.879 9.143 ( 1.384 1.655 -0.738) 2.280 9.310 ( 6.825 -3.007 0.444) 7.471 9.620 ( -4.459 -6.748 1.247) 8.184 9.714 ( -0.280 1.011 -0.282) 1.086 9.787 ( -5.246 -5.021 -2.617) 7.719 10.041 ( 2.373 -1.179 0.041) 2.650 10.360 ( -2.706 -3.616 0.655) 4.564 10.716 ( -1.293 -0.529 -0.675) 1.552 10.858 ( -2.431 1.186 -6.696) 7.221 10.974 ( -2.575 -1.645 -2.413) 3.893 11.537 ( -6.341 5.237 4.290) 9.276 11.994 ( -6.023 7.945 3.673) 10.625 12.333 ( -1.248 -10.308 1.831) 10.544 12.530 ( -1.990 -5.882 -0.685) 6.247 13.114 ( -0.386 0.556 0.770) 1.025 13.224 ( -0.755 -2.891 -2.145) 3.678 13.617 ( 4.011 -1.172 0.697) 4.236 14.057 ( 8.558 2.777 -11.071) 14.266 14.655 ( 3.516 6.460 5.681) 9.294 15.164 ( 0.957 24.763 -1.568) 24.831 15.488 ( 1.341 1.051 0.127) 1.708 15.523 ( 0.525 -1.569 -0.042) 1.655 15.951 ( -3.563 -6.557 0.826) 7.509 16.348 ( 0.862 -0.368 -0.100) 0.942 16.436 ( -9.515 3.687 0.690) 10.227 16.853 ( -1.390 0.472 -1.888) 2.391 16.959 ( 0.568 -3.009 0.102) 3.064 16.997 ( -1.536 -8.042 -2.037) 8.437 17.220 ( 10.158 -0.230 1.262) 10.239 17.907 ( 0.817 4.924 -0.123) 4.993 18.029 ( -0.861 -0.825 -1.142) 1.651 18.343 ( -2.166 3.329 0.604) 4.018 18.671 ( 10.336 5.519 2.457) 11.972 ======================= Grid point 12 (8/78) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 15.627 -13.987 7.985) 22.441 1.510 ( 16.214 -13.562 0.811) 21.154 1.686 ( 3.919 1.227 -3.153) 5.177 1.914 ( 4.228 -1.563 0.628) 4.552 2.028 ( 3.934 -6.032 -0.461) 7.216 2.132 ( 10.355 -4.631 -7.137) 13.402 2.297 ( 5.647 -3.782 -2.610) 7.281 2.367 ( 6.585 -7.820 -1.233) 10.297 2.423 ( 3.912 -1.472 0.251) 4.188 2.543 ( 13.672 -10.486 0.182) 17.231 2.599 ( 4.455 -2.406 -2.928) 5.849 2.635 ( 1.036 -0.468 4.666) 4.803 2.805 ( 3.626 -0.522 0.434) 3.689 2.851 ( 0.344 -0.809 -1.057) 1.374 2.910 ( 1.798 1.522 0.754) 2.474 3.003 ( 1.761 -0.942 1.580) 2.546 3.091 ( 3.696 -5.546 4.390) 7.981 3.175 ( 4.598 -1.777 0.824) 4.998 3.233 ( 0.032 -0.838 -0.193) 0.860 3.385 ( 1.723 -5.570 -0.559) 5.857 3.440 ( 4.133 -2.465 2.167) 5.278 3.543 ( 0.137 -1.104 -0.444) 1.198 3.580 ( -2.244 1.521 -0.498) 2.756 3.760 ( 5.449 -2.567 0.676) 6.061 3.821 ( 2.532 -1.837 -1.589) 3.509 3.962 ( 11.108 -4.364 1.202) 11.995 4.031 ( -1.716 -1.601 4.215) 4.824 4.175 ( -0.769 0.355 -0.082) 0.851 4.298 ( -1.521 -3.157 -5.172) 6.247 4.351 ( -3.960 -1.510 -5.702) 7.104 4.506 ( 0.015 3.841 1.504) 4.125 4.590 ( -1.338 4.744 0.873) 5.006 4.692 ( -6.278 7.983 -5.028) 11.333 4.731 ( -4.403 -1.779 2.015) 5.159 4.845 ( -2.508 -2.979 3.526) 5.253 5.107 ( -0.784 3.258 3.325) 4.721 5.176 ( -5.184 2.536 -0.957) 5.850 5.335 ( -4.184 6.075 0.312) 7.383 5.483 ( -5.222 2.370 0.235) 5.739 5.595 ( -4.101 6.259 -0.053) 7.483 5.725 ( -5.812 3.584 0.060) 6.829 5.982 ( 0.554 -0.696 -1.853) 2.055 6.137 ( 0.230 -7.307 -3.860) 8.267 6.239 ( 3.356 -1.488 0.873) 3.773 6.329 ( 1.106 2.160 5.537) 6.046 6.455 ( -4.627 0.657 1.314) 4.855 6.576 ( -2.335 4.365 -1.995) 5.337 6.667 ( 0.036 -3.726 -1.333) 3.957 6.738 ( -1.398 3.831 1.247) 4.264 6.832 ( -0.385 1.971 -2.268) 3.029 6.910 ( -2.925 -0.588 -0.886) 3.112 6.977 ( -2.667 -1.188 0.671) 2.995 7.098 ( -2.139 4.519 -0.332) 5.011 7.236 ( -0.258 2.739 0.011) 2.752 7.289 ( -2.243 1.430 0.446) 2.697 7.465 ( -4.205 3.837 1.813) 5.974 7.681 ( -3.125 3.752 -0.282) 4.891 7.881 ( -1.362 5.412 -0.029) 5.581 8.041 ( 7.186 2.432 0.677) 7.616 8.488 ( 5.135 -2.824 0.642) 5.895 8.807 ( 2.717 -0.785 0.746) 2.925 8.863 ( 1.469 -2.182 -1.386) 2.973 9.057 ( -0.404 -1.939 0.426) 2.026 9.173 ( 4.491 -1.560 0.279) 4.762 9.449 ( 6.256 -5.206 0.464) 8.152 9.581 ( -7.238 4.040 -0.386) 8.298 9.653 ( -3.369 0.567 0.566) 3.463 9.860 ( -1.155 -5.549 -3.467) 6.644 10.102 ( 1.260 -2.096 2.752) 3.682 10.370 ( 0.359 0.952 0.243) 1.046 10.678 ( -3.586 2.064 -1.109) 4.284 10.815 ( -3.616 -2.057 -2.981) 5.118 10.969 ( 0.060 -0.128 -0.065) 0.156 11.410 ( -5.133 3.304 1.652) 6.325 11.827 ( -4.795 5.523 1.791) 7.530 12.510 ( 0.096 -9.189 2.034) 9.412 12.610 ( -2.177 -6.002 -1.416) 6.539 13.110 ( -0.800 -0.479 1.094) 1.437 13.282 ( -0.709 -4.807 -2.513) 5.470 13.632 ( -0.319 0.799 -0.867) 1.222 14.040 ( 7.130 5.018 -3.277) 9.314 14.554 ( 1.215 13.322 5.038) 14.295 14.779 ( 4.724 17.527 -2.165) 18.281 15.479 ( 1.034 1.327 0.019) 1.682 15.564 ( 0.665 -2.261 -0.246) 2.370 16.016 ( -2.004 -2.330 -0.833) 3.184 16.267 ( -9.099 0.040 -0.379) 9.106 16.397 ( 1.226 -1.067 0.172) 1.635 16.806 ( -1.761 1.447 -1.977) 3.017 16.970 ( 2.797 1.715 0.692) 3.353 17.167 ( -1.419 -10.438 -0.253) 10.537 17.354 ( 5.163 -4.420 2.129) 7.122 17.841 ( 1.337 3.764 -0.109) 3.996 18.025 ( -0.451 -0.238 -1.060) 1.177 18.261 ( -2.961 3.335 0.351) 4.474 18.691 ( 8.774 4.418 1.451) 9.930 ======================= Grid point 13 (9/78) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 3.656 0.936 -1.045) 3.916 1.793 ( 11.212 -3.893 4.462) 12.680 1.880 ( 8.513 -6.677 3.663) 11.422 1.990 ( 6.099 -2.387 1.478) 6.714 2.160 ( 4.516 -3.003 -2.487) 5.966 2.231 ( 6.293 5.136 -4.374) 9.226 2.341 ( 5.828 0.952 -3.006) 6.626 2.401 ( 0.276 2.977 2.192) 3.707 2.478 ( 4.049 -1.598 -4.004) 5.915 2.532 ( 0.285 0.642 -1.896) 2.021 2.654 ( 2.325 0.587 3.413) 4.172 2.774 ( -2.973 -1.060 -3.394) 4.635 2.847 ( -0.433 -0.962 -0.833) 1.344 2.877 ( -0.901 -3.641 -2.755) 4.654 2.996 ( 0.527 -0.318 8.713) 8.735 3.087 ( 0.748 -7.738 0.332) 7.781 3.151 ( 3.194 2.799 -1.812) 4.617 3.242 ( 2.138 -0.368 0.720) 2.286 3.322 ( -0.967 -2.323 1.600) 2.982 3.392 ( 1.173 -0.216 1.511) 1.925 3.494 ( 1.252 -2.350 -1.113) 2.886 3.541 ( -2.082 -3.240 1.038) 3.989 3.628 ( 0.157 -1.185 1.353) 1.806 3.839 ( -2.681 0.000 1.673) 3.160 3.913 ( -0.369 -4.746 2.466) 5.362 4.020 ( 0.174 0.759 0.506) 0.929 4.093 ( 4.356 1.465 1.250) 4.762 4.171 ( 4.309 -1.614 -0.006) 4.602 4.246 ( -1.554 3.685 -6.024) 7.230 4.368 ( -3.721 2.497 -2.435) 5.100 4.432 ( -6.500 1.342 -0.426) 6.651 4.496 ( 11.249 -3.105 -3.850) 12.288 4.580 ( -0.683 3.566 -1.389) 3.888 4.771 ( 0.564 -5.018 2.809) 5.778 4.906 ( 0.601 -3.552 2.738) 4.525 5.041 ( -1.770 1.223 1.123) 2.427 5.125 ( -3.711 1.159 -0.909) 3.992 5.206 ( -1.446 3.564 0.572) 3.888 5.368 ( -3.500 6.170 0.336) 7.101 5.479 ( -2.728 2.493 0.664) 3.754 5.649 ( -1.565 -1.287 -1.261) 2.387 5.956 ( -1.784 0.415 -1.976) 2.694 6.202 ( -1.004 1.480 2.822) 3.341 6.313 ( -0.425 -2.851 -1.439) 3.222 6.324 ( 0.661 -0.731 -1.576) 1.859 6.465 ( -0.452 -4.681 1.680) 4.994 6.527 ( 1.004 0.874 0.101) 1.335 6.644 ( -3.892 0.108 -0.325) 3.907 6.669 ( -0.490 3.397 1.604) 3.788 6.799 ( -0.003 2.830 -0.913) 2.973 6.899 ( -0.326 -1.196 -1.984) 2.339 6.955 ( -3.954 0.247 -0.051) 3.962 7.049 ( 1.339 -0.032 0.722) 1.522 7.202 ( 0.728 1.618 -0.718) 1.914 7.267 ( 0.041 0.392 1.308) 1.366 7.384 ( -2.982 0.871 0.827) 3.215 7.588 ( -3.449 1.773 -0.118) 3.880 7.792 ( 0.315 3.816 -0.111) 3.831 8.059 ( 7.527 3.943 0.940) 8.549 8.553 ( 0.400 -0.581 -0.710) 1.001 8.799 ( 1.909 0.902 1.145) 2.402 8.929 ( 1.081 -1.164 -1.075) 1.918 9.101 ( -3.608 -3.249 0.269) 4.862 9.264 ( 3.793 -1.794 -0.134) 4.198 9.427 ( -6.052 1.698 -0.518) 6.307 9.606 ( 1.852 -3.187 0.199) 3.692 9.640 ( 1.024 -3.913 1.325) 4.256 9.890 ( 0.939 2.131 -2.609) 3.497 10.134 ( 1.437 0.749 3.375) 3.744 10.357 ( 0.854 0.380 -1.084) 1.431 10.610 ( -4.662 -0.464 -0.509) 4.713 10.820 ( 1.401 0.078 -0.794) 1.612 10.980 ( 0.887 -0.512 0.279) 1.062 11.341 ( -4.018 -0.787 -0.020) 4.094 11.724 ( -4.059 1.855 0.991) 4.571 12.643 ( 0.038 -4.566 1.039) 4.683 12.694 ( -1.017 -5.786 -0.541) 5.899 13.123 ( -1.015 -1.627 0.537) 1.992 13.331 ( -2.669 -2.901 -3.160) 5.052 13.624 ( 0.033 -1.358 -0.194) 1.373 14.003 ( 5.621 5.955 -1.064) 8.258 14.278 ( -0.144 15.158 1.628) 15.246 14.610 ( 1.745 8.736 0.527) 8.924 15.464 ( 0.459 1.095 -0.074) 1.189 15.602 ( 0.148 -1.315 -0.203) 1.338 15.996 ( -0.132 0.590 -1.046) 1.208 16.247 ( -6.281 -5.129 -0.682) 8.137 16.425 ( 0.901 -0.377 0.081) 0.980 16.769 ( -0.781 0.554 -0.511) 1.085 16.966 ( 2.871 2.229 0.476) 3.666 17.319 ( 1.331 -6.245 0.609) 6.414 17.447 ( -1.794 -3.428 1.749) 4.246 17.797 ( 0.580 2.842 -0.479) 2.940 18.036 ( 1.149 -1.216 -1.132) 2.020 18.175 ( -2.495 2.699 -0.356) 3.693 18.691 ( 5.643 4.509 1.351) 7.349 ======================= Grid point 14 (10/78) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 1.527 1.818 3.757) 4.444 1.813 ( 6.159 12.319 -0.800) 13.796 1.893 ( -1.258 10.821 -0.664) 10.914 2.014 ( 2.578 9.806 0.011) 10.139 2.111 ( -0.398 0.012 2.243) 2.278 2.230 ( 3.311 1.689 1.612) 4.051 2.377 ( 5.972 1.855 -1.867) 6.527 2.433 ( 5.846 -2.144 0.685) 6.264 2.500 ( 3.102 2.073 2.041) 4.253 2.593 ( 5.929 -1.064 -0.057) 6.024 2.653 ( 1.725 2.907 -1.647) 3.760 2.720 ( -4.908 0.544 -1.671) 5.213 2.822 ( -5.897 1.762 -2.532) 6.655 2.903 ( -1.912 -0.021 0.806) 2.075 2.986 ( -1.778 4.019 1.729) 4.723 3.056 ( -5.743 2.099 -0.458) 6.131 3.113 ( -6.133 3.665 0.780) 7.188 3.192 ( 1.615 1.340 1.452) 2.552 3.286 ( -6.667 7.606 -3.086) 10.574 3.361 ( -3.448 3.928 -1.611) 5.469 3.464 ( 2.175 1.330 -1.936) 3.201 3.580 ( -2.262 -2.769 1.110) 3.744 3.634 ( -2.735 -0.169 -4.220) 5.032 3.783 ( -3.371 0.455 2.828) 4.424 3.944 ( -0.734 3.520 2.525) 4.394 4.025 ( 2.379 -0.028 -3.288) 4.058 4.092 ( 1.503 -1.099 1.748) 2.554 4.179 ( 2.798 2.073 1.767) 3.905 4.215 ( -3.132 1.107 0.879) 3.436 4.309 ( 0.139 -2.307 0.015) 2.312 4.471 ( 0.465 -1.439 0.766) 1.695 4.557 ( -1.108 5.249 0.520) 5.390 4.669 ( 7.806 -8.098 1.199) 11.311 4.758 ( 2.996 -0.403 -0.304) 3.038 4.993 ( -1.777 1.768 0.689) 2.600 5.049 ( 3.446 -2.781 -0.657) 4.477 5.141 ( 4.807 -3.781 -1.040) 6.204 5.218 ( 0.639 -4.965 1.904) 5.356 5.311 ( -0.874 -3.205 -1.420) 3.613 5.418 ( -2.290 -1.092 -3.428) 4.265 5.707 ( 0.904 -2.865 1.849) 3.527 5.935 ( -1.829 -1.139 0.901) 2.335 6.166 ( -1.661 -0.336 -2.784) 3.260 6.279 ( -0.470 3.233 1.759) 3.710 6.369 ( -1.051 -2.779 -0.759) 3.066 6.452 ( -3.330 3.955 -0.914) 5.250 6.544 ( 0.955 0.829 -1.602) 2.041 6.647 ( 1.905 -0.481 2.538) 3.210 6.703 ( 0.993 -6.577 1.025) 6.731 6.765 ( -0.280 -1.010 -0.308) 1.092 6.895 ( -1.285 0.380 2.640) 2.961 6.952 ( -1.731 -4.122 -3.850) 5.900 7.074 ( 1.387 -0.341 1.415) 2.010 7.188 ( 2.068 0.760 -0.834) 2.356 7.271 ( 0.127 -0.292 -0.295) 0.434 7.382 ( -1.197 -2.227 0.643) 2.609 7.592 ( 0.176 -3.545 -0.090) 3.550 7.763 ( 0.645 -0.520 0.247) 0.864 8.065 ( 7.275 4.246 0.929) 8.474 8.517 ( -3.147 2.964 -0.158) 4.325 8.788 ( -1.301 1.678 -1.396) 2.541 8.934 ( 0.265 0.231 0.312) 0.471 9.063 ( -5.023 0.364 0.086) 5.037 9.274 ( -0.196 1.718 0.313) 1.757 9.455 ( 2.247 -3.290 0.554) 4.022 9.623 ( -1.587 -1.160 0.140) 1.970 9.735 ( 1.469 3.522 -0.742) 3.888 9.818 ( 0.140 -1.171 0.769) 1.408 10.162 ( 2.869 0.125 2.100) 3.557 10.368 ( 2.524 0.012 -1.453) 2.913 10.604 ( -3.051 -3.415 -1.267) 4.751 10.841 ( 3.142 -1.062 0.470) 3.349 10.999 ( 1.230 0.149 0.430) 1.311 11.368 ( -0.161 -4.358 -0.109) 4.362 11.679 ( -5.014 -1.884 -0.208) 5.360 12.692 ( 0.626 -0.781 -0.496) 1.117 12.753 ( -0.671 -1.324 0.875) 1.723 13.144 ( -0.464 -1.569 -0.660) 1.764 13.307 ( -3.683 0.680 -1.696) 4.111 13.657 ( 0.473 -0.210 0.830) 0.978 13.921 ( 2.313 7.344 -0.839) 7.745 14.147 ( 0.808 -1.246 1.058) 1.823 14.489 ( -3.110 3.782 -0.006) 4.897 15.450 ( -0.097 0.668 -0.048) 0.677 15.606 ( -0.552 0.471 -0.076) 0.730 16.023 ( 2.850 -1.510 -0.132) 3.228 16.282 ( -3.914 -5.271 -1.187) 6.672 16.422 ( -0.087 1.162 -0.067) 1.167 16.770 ( -0.020 -0.902 0.594) 1.080 16.952 ( 2.280 2.495 0.245) 3.388 17.355 ( -0.100 3.005 1.104) 3.203 17.518 ( -0.168 -5.330 0.414) 5.349 17.721 ( -2.882 4.087 -0.862) 5.075 18.052 ( 1.019 1.090 -1.026) 1.810 18.157 ( -0.276 -2.864 -0.090) 2.879 18.654 ( 2.563 4.824 1.131) 5.579 ======================= Grid point 15 (11/78) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -0.982 23.776 -0.269) 23.798 1.539 ( -2.087 21.775 -1.372) 21.917 1.701 ( -0.187 2.042 1.493) 2.536 1.933 ( 3.892 5.169 -0.441) 6.486 2.051 ( -4.183 5.227 1.500) 6.861 2.210 ( 2.504 5.406 3.287) 6.804 2.319 ( -0.613 13.359 0.265) 13.376 2.362 ( -3.150 15.621 -1.050) 15.970 2.461 ( -3.088 8.272 3.293) 9.423 2.525 ( -1.368 11.341 -0.979) 11.465 2.571 ( -1.992 7.746 2.475) 8.372 2.660 ( 2.312 -0.114 -2.655) 3.522 2.731 ( 2.541 -0.521 -4.549) 5.237 2.783 ( 1.209 1.154 -1.324) 2.132 2.898 ( -3.017 -0.947 3.509) 4.724 2.987 ( -4.328 1.975 -2.869) 5.556 3.055 ( 0.275 0.799 -0.122) 0.853 3.148 ( -4.539 -0.781 1.074) 4.729 3.201 ( 1.049 1.586 -0.454) 1.955 3.330 ( -0.028 1.057 -0.221) 1.081 3.424 ( -4.913 2.116 -0.682) 5.393 3.498 ( -4.757 3.077 -1.008) 5.754 3.648 ( -0.369 -3.057 0.423) 3.108 3.727 ( 1.351 5.415 -0.544) 5.607 3.860 ( 3.703 8.115 -0.108) 8.921 3.930 ( -1.956 11.985 3.231) 12.566 4.091 ( 1.179 2.956 -2.259) 3.903 4.114 ( -2.400 2.160 -1.539) 3.577 4.244 ( -1.078 -5.346 0.044) 5.454 4.396 ( 0.316 -4.639 0.402) 4.667 4.466 ( -0.520 -2.433 2.511) 3.534 4.575 ( 1.274 -8.147 1.010) 8.307 4.822 ( 3.955 -1.114 4.079) 5.790 4.878 ( 3.260 -2.724 -1.352) 4.458 4.944 ( -2.734 -0.619 -2.526) 3.774 5.082 ( 4.117 2.896 0.960) 5.125 5.225 ( 4.078 -3.320 0.006) 5.259 5.316 ( -1.011 -4.001 -0.391) 4.145 5.422 ( 1.188 -9.085 -3.255) 9.723 5.542 ( 1.127 -11.304 0.380) 11.366 5.727 ( -2.211 -0.829 -0.714) 2.467 5.987 ( 1.173 -3.513 4.428) 5.773 6.167 ( -0.185 0.541 -2.774) 2.833 6.220 ( 1.409 1.543 -2.113) 2.971 6.295 ( -5.031 7.359 1.822) 9.099 6.416 ( -0.873 -3.627 -0.724) 3.801 6.569 ( 1.124 -3.685 -0.203) 3.858 6.678 ( 0.614 0.869 0.460) 1.159 6.761 ( -0.029 -1.339 -0.009) 1.339 6.833 ( 0.947 -2.745 0.780) 3.007 6.916 ( -0.345 -3.616 -0.362) 3.650 7.062 ( 2.264 -7.934 0.900) 8.300 7.106 ( 1.405 -2.223 -0.240) 2.641 7.205 ( 0.665 -0.724 0.016) 0.983 7.293 ( 0.051 -2.774 -0.552) 2.829 7.435 ( -0.070 -3.971 -0.008) 3.972 7.643 ( 0.065 -1.814 -0.705) 1.948 7.843 ( 1.264 -6.387 0.519) 6.531 8.055 ( 4.932 4.450 0.559) 6.666 8.380 ( -5.331 6.567 -0.191) 8.460 8.731 ( -2.755 1.281 -2.093) 3.690 8.942 ( 1.178 0.366 1.104) 1.655 9.040 ( -0.588 -0.462 0.947) 1.206 9.209 ( 0.381 5.235 0.329) 5.259 9.450 ( 0.012 8.167 0.021) 8.167 9.585 ( -2.003 -2.322 -0.178) 3.072 9.722 ( 2.604 -0.214 -0.331) 2.633 9.897 ( -1.898 -5.671 0.810) 6.035 10.164 ( 1.932 3.203 0.736) 3.812 10.399 ( 3.048 -0.882 -1.301) 3.429 10.639 ( -0.927 -2.727 -0.228) 2.889 10.966 ( 3.663 -8.206 2.000) 9.206 10.991 ( 0.527 1.495 0.294) 1.612 11.446 ( 1.987 -1.916 -0.016) 2.761 11.711 ( -4.068 -8.333 -2.038) 9.494 12.663 ( 1.077 5.316 0.174) 5.427 12.758 ( 0.228 -0.026 0.410) 0.470 13.152 ( 1.327 1.743 -1.648) 2.742 13.237 ( -4.169 1.125 0.620) 4.362 13.621 ( -0.223 4.807 -0.104) 4.813 13.839 ( -1.294 0.714 0.658) 1.618 14.323 ( 1.000 -15.495 -0.012) 15.528 14.420 ( -4.087 0.083 -0.163) 4.091 15.439 ( -0.407 0.253 -0.028) 0.480 15.582 ( -0.317 1.538 0.029) 1.571 16.057 ( 1.099 0.770 -0.489) 1.428 16.367 ( 0.435 -5.508 -0.242) 5.531 16.392 ( -0.757 -0.103 -0.394) 0.859 16.792 ( -0.349 -1.238 0.516) 1.386 16.925 ( 0.937 2.419 0.261) 2.607 17.281 ( -0.268 4.802 0.713) 4.862 17.493 ( 0.389 9.672 -0.851) 9.717 17.697 ( -2.064 -5.607 0.183) 5.978 18.036 ( 0.206 0.708 -0.404) 0.841 18.218 ( -0.227 -3.343 -0.020) 3.351 18.585 ( 0.389 4.772 0.417) 4.805 ======================= Grid point 16 (12/78) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.000 27.491 -0.000) 27.491 1.073 ( 0.000 28.203 -0.000) 28.203 1.596 ( 0.000 35.107 -0.000) 35.107 1.715 ( 0.000 2.926 -0.000) 2.926 1.915 ( 0.000 6.317 -0.000) 6.317 1.924 ( 0.000 7.666 -0.000) 7.666 2.131 ( 0.000 9.023 -0.000) 9.023 2.203 ( 0.000 7.747 -0.000) 7.747 2.237 ( 0.000 9.185 -0.000) 9.185 2.363 ( 0.000 10.189 -0.000) 10.189 2.444 ( 0.000 5.462 -0.000) 5.462 2.701 ( -0.000 -1.802 0.000) 1.802 2.734 ( -0.000 -0.742 0.000) 0.742 2.828 ( -0.000 -0.792 0.000) 0.792 2.909 ( -0.000 -0.769 0.000) 0.769 2.939 ( 0.000 1.636 -0.000) 1.636 3.012 ( 0.000 2.618 -0.000) 2.618 3.122 ( 0.000 7.547 -0.000) 7.547 3.157 ( -0.000 -1.076 0.000) 1.076 3.254 ( 0.000 5.408 -0.000) 5.408 3.360 ( 0.000 1.727 -0.000) 1.727 3.452 ( 0.000 2.097 -0.000) 2.097 3.557 ( 0.000 9.877 -0.000) 9.877 3.614 ( 0.000 9.427 -0.000) 9.427 3.775 ( -0.000 -6.388 0.000) 6.388 3.888 ( -0.000 -3.095 0.000) 3.095 4.070 ( 0.000 1.029 -0.000) 1.029 4.077 ( -0.000 -0.453 0.000) 0.453 4.341 ( -0.000 -4.201 0.000) 4.201 4.426 ( 0.000 0.304 -0.000) 0.304 4.549 ( -0.000 -2.516 0.000) 2.516 4.679 ( -0.000 -1.572 0.000) 1.572 4.849 ( 0.000 0.261 -0.000) 0.261 4.896 ( -0.000 -2.545 0.000) 2.545 4.983 ( -0.000 -3.036 0.000) 3.036 5.073 ( 0.000 0.067 -0.000) 0.067 5.336 ( -0.000 -3.500 0.000) 3.500 5.358 ( -0.000 -5.379 0.000) 5.379 5.577 ( -0.000 -6.877 0.000) 6.877 5.709 ( -0.000 -5.826 0.000) 5.826 5.749 ( -0.000 -3.608 0.000) 3.608 6.022 ( 0.000 7.828 -0.000) 7.828 6.105 ( -0.000 -0.553 0.000) 0.553 6.174 ( 0.000 0.229 -0.000) 0.229 6.284 ( -0.000 -5.156 0.000) 5.156 6.473 ( -0.000 -2.989 0.000) 2.989 6.633 ( -0.000 -0.936 0.000) 0.936 6.694 ( -0.000 -2.969 0.000) 2.969 6.742 ( 0.000 2.272 -0.000) 2.272 6.887 ( -0.000 -3.493 0.000) 3.493 6.994 ( -0.000 -4.216 0.000) 4.216 7.128 ( -0.000 -0.360 0.000) 0.360 7.189 ( 0.000 0.427 -0.000) 0.427 7.261 ( -0.000 -7.745 0.000) 7.745 7.379 ( -0.000 -6.247 0.000) 6.247 7.506 ( -0.000 -3.903 0.000) 3.903 7.677 ( -0.000 -2.818 0.000) 2.818 7.937 ( 0.000 0.051 -0.000) 0.051 8.027 ( -0.000 -1.336 0.000) 1.336 8.246 ( 0.000 4.310 -0.000) 4.310 8.642 ( 0.000 7.476 -0.000) 7.476 8.955 ( -0.000 -1.359 0.000) 1.359 9.044 ( 0.000 0.621 -0.000) 0.621 9.144 ( 0.000 1.471 -0.000) 1.471 9.301 ( 0.000 6.905 -0.000) 6.905 9.639 ( -0.000 -3.879 0.000) 3.879 9.734 ( -0.000 -0.163 0.000) 0.163 9.954 ( -0.000 -0.907 0.000) 0.907 10.098 ( 0.000 5.360 -0.000) 5.360 10.458 ( -0.000 -4.332 0.000) 4.332 10.680 ( -0.000 -2.535 0.000) 2.535 10.937 ( 0.000 3.942 -0.000) 3.942 11.173 ( -0.000 -8.693 0.000) 8.693 11.485 ( -0.000 -3.382 0.000) 3.382 11.863 ( -0.000 -10.391 0.000) 10.391 12.539 ( 0.000 9.087 -0.000) 9.087 12.757 ( 0.000 1.013 -0.000) 1.013 13.090 ( 0.000 3.687 -0.000) 3.687 13.232 ( -0.000 -1.803 0.000) 1.803 13.507 ( 0.000 6.231 -0.000) 6.231 13.887 ( -0.000 -5.986 0.000) 5.986 14.358 ( 0.000 3.133 -0.000) 3.133 14.689 ( -0.000 -23.510 0.000) 23.510 15.436 ( -0.000 -0.192 0.000) 0.192 15.550 ( 0.000 1.869 -0.000) 1.869 16.013 ( 0.000 4.424 -0.000) 4.424 16.349 ( 0.000 1.795 -0.000) 1.795 16.520 ( -0.000 -7.716 0.000) 7.716 16.806 ( -0.000 -0.757 0.000) 0.757 16.896 ( 0.000 1.078 -0.000) 1.078 17.190 ( 0.000 6.021 -0.000) 6.021 17.290 ( 0.000 11.669 -0.000) 11.669 17.782 ( -0.000 -4.385 0.000) 4.385 18.031 ( -0.000 -0.035 0.000) 0.035 18.256 ( -0.000 -1.241 0.000) 1.241 18.511 ( 0.000 3.464 -0.000) 3.464 ======================= Grid point 19 (13/78) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 23.496 0.000 3.035) 23.691 1.123 ( 22.472 0.000 7.865) 23.809 1.767 ( 2.107 0.000 -1.081) 2.368 1.774 ( 4.267 0.000 -6.732) 7.971 1.988 ( 5.568 0.000 -4.762) 7.327 2.061 ( 26.294 0.000 10.111) 28.171 2.084 ( 3.475 0.000 -1.575) 3.815 2.146 ( 20.853 0.000 4.717) 21.380 2.301 ( 14.386 0.000 -5.854) 15.531 2.350 ( 5.559 0.000 1.583) 5.780 2.599 ( -0.908 -0.000 1.046) 1.385 2.664 ( 4.436 0.000 -0.747) 4.498 2.749 ( -1.821 -0.000 0.720) 1.959 2.793 ( 1.581 0.000 5.922) 6.130 2.862 ( -0.634 -0.000 -0.305) 0.703 2.968 ( 7.509 0.000 -2.558) 7.933 3.069 ( 5.806 0.000 0.042) 5.806 3.154 ( 6.671 0.000 -2.670) 7.185 3.232 ( 3.627 0.000 -3.314) 4.913 3.373 ( 5.658 0.000 -1.970) 5.991 3.499 ( 7.129 0.000 -4.761) 8.572 3.510 ( 11.163 0.000 0.385) 11.170 3.546 ( 10.132 0.000 1.999) 10.327 3.692 ( -0.615 -0.000 1.145) 1.300 3.832 ( 0.064 0.000 -0.994) 0.996 3.898 ( -0.796 -0.000 -5.505) 5.562 4.030 ( -3.911 -0.000 -0.199) 3.916 4.081 ( -2.334 -0.000 6.210) 6.635 4.183 ( -6.574 -0.000 4.559) 8.000 4.365 ( -4.182 -0.000 -0.705) 4.241 4.569 ( -5.902 -0.000 3.417) 6.820 4.675 ( -0.888 -0.000 2.573) 2.722 4.695 ( -0.656 -0.000 -0.259) 0.706 4.753 ( -4.302 -0.000 1.688) 4.621 4.870 ( -2.631 -0.000 -0.180) 2.637 5.138 ( -5.583 -0.000 1.367) 5.748 5.371 ( -7.449 -0.000 -5.503) 9.261 5.470 ( -5.409 -0.000 0.216) 5.413 5.598 ( -2.325 -0.000 -2.924) 3.736 5.638 ( -0.848 -0.000 0.040) 0.849 5.732 ( -4.004 -0.000 -0.711) 4.067 5.815 ( -11.993 -0.000 4.512) 12.814 6.142 ( -1.667 -0.000 -2.667) 3.145 6.226 ( 6.575 0.000 1.837) 6.827 6.388 ( -2.319 -0.000 2.609) 3.491 6.458 ( 0.270 0.000 -2.760) 2.773 6.562 ( -3.893 -0.000 3.132) 4.996 6.701 ( -3.419 -0.000 -3.659) 5.008 6.820 ( -2.172 -0.000 -2.751) 3.505 6.864 ( -1.791 -0.000 -0.135) 1.796 6.900 ( -1.727 -0.000 0.302) 1.753 6.911 ( 0.593 0.000 -0.750) 0.956 7.192 ( -2.242 -0.000 1.894) 2.935 7.311 ( -3.532 -0.000 -1.325) 3.773 7.345 ( -1.736 -0.000 -0.137) 1.742 7.550 ( -5.300 -0.000 2.549) 5.882 7.768 ( -5.002 -0.000 0.040) 5.002 8.010 ( -1.240 -0.000 0.399) 1.302 8.061 ( 8.182 0.000 0.164) 8.184 8.465 ( 6.147 0.000 0.401) 6.160 8.648 ( 10.717 0.000 -0.508) 10.729 8.953 ( -0.914 -0.000 3.111) 3.242 9.100 ( -0.401 -0.000 0.042) 0.403 9.255 ( 0.942 0.000 -0.551) 1.092 9.388 ( 9.214 0.000 1.890) 9.406 9.419 ( -2.080 -0.000 -0.285) 2.099 9.699 ( -7.078 -0.000 -0.105) 7.079 9.714 ( 0.538 0.000 -1.568) 1.657 10.056 ( 0.598 0.000 -1.056) 1.213 10.282 ( -1.809 -0.000 0.022) 1.809 10.683 ( -2.371 -0.000 -0.710) 2.475 10.826 ( -4.016 -0.000 -4.603) 6.109 10.951 ( 0.634 0.000 0.180) 0.659 11.523 ( -8.225 -0.000 3.829) 9.073 12.071 ( -6.471 -0.000 5.511) 8.500 12.182 ( 0.411 0.000 0.059) 0.416 12.472 ( 0.501 0.000 -0.219) 0.547 13.116 ( -0.583 -0.000 0.074) 0.588 13.178 ( -1.359 -0.000 -2.351) 2.716 13.630 ( 1.111 0.000 -1.262) 1.681 14.130 ( 7.929 0.000 -8.448) 11.586 14.772 ( 4.428 0.000 8.368) 9.467 15.474 ( 1.831 0.000 -0.132) 1.836 15.482 ( -1.812 -0.000 -0.584) 1.904 15.495 ( -0.524 -0.000 0.123) 0.539 15.756 ( -9.021 -0.000 -5.860) 10.757 16.361 ( 1.902 0.000 0.005) 1.902 16.376 ( -9.757 -0.000 -1.143) 9.823 16.839 ( -2.718 -0.000 -3.476) 4.412 16.839 ( 1.359 0.000 0.069) 1.361 16.974 ( -0.388 -0.000 -0.082) 0.397 17.358 ( 11.274 0.000 2.888) 11.638 17.967 ( -0.557 -0.000 0.001) 0.557 17.992 ( -0.481 -0.000 -2.345) 2.394 18.340 ( -4.860 -0.000 1.783) 5.176 18.839 ( 9.175 0.000 1.394) 9.281 ======================= Grid point 20 (14/78) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 18.301 -9.053 4.675) 20.946 1.483 ( 18.354 -11.569 4.055) 22.072 1.764 ( 5.977 2.194 -2.269) 6.759 1.859 ( 3.118 -5.635 0.029) 6.440 2.048 ( 5.384 -0.286 -1.937) 5.729 2.128 ( 7.384 -4.000 -1.984) 8.629 2.255 ( 5.469 -4.863 -0.398) 7.329 2.351 ( 7.937 -1.588 -5.088) 9.560 2.418 ( 4.730 -2.527 -0.798) 5.422 2.562 ( 12.969 -5.533 -0.345) 14.104 2.609 ( -1.781 0.926 0.356) 2.038 2.699 ( 8.094 -0.963 1.241) 8.245 2.782 ( -0.353 0.176 2.400) 2.432 2.872 ( 7.213 -4.495 3.915) 9.357 2.901 ( 0.095 -3.901 2.714) 4.754 2.998 ( 7.752 1.963 -1.761) 8.189 3.153 ( 5.703 -2.498 0.945) 6.297 3.195 ( 7.179 1.726 -2.709) 7.864 3.295 ( 3.830 -1.904 -0.386) 4.294 3.344 ( 4.579 4.882 3.135) 7.392 3.498 ( 4.008 4.410 1.128) 6.065 3.579 ( 1.925 1.916 -0.556) 2.773 3.609 ( 3.252 3.430 -0.926) 4.816 3.779 ( 5.014 -1.908 -1.353) 5.533 3.827 ( 3.197 -1.729 -2.128) 4.212 3.972 ( 7.934 -7.766 -1.138) 11.161 3.998 ( -1.265 1.111 2.853) 3.312 4.118 ( -3.514 -3.153 -1.603) 4.986 4.169 ( -2.936 -5.457 2.068) 6.533 4.288 ( -5.055 0.372 -5.940) 7.808 4.522 ( -5.071 -0.419 3.721) 6.304 4.657 ( -4.624 2.265 2.402) 5.682 4.681 ( -0.872 2.407 -0.098) 2.562 4.732 ( -1.034 0.184 1.837) 2.116 4.807 ( -3.840 1.516 -0.492) 4.157 5.084 ( -6.662 -1.140 0.973) 6.828 5.243 ( -4.269 5.926 -0.817) 7.349 5.359 ( -4.773 3.555 -1.483) 6.134 5.447 ( -6.006 3.361 -0.441) 6.897 5.636 ( -5.746 3.700 0.805) 6.881 5.698 ( -9.583 1.013 1.336) 9.729 5.858 ( 1.455 -12.752 -0.869) 12.864 6.071 ( -2.414 2.361 -4.128) 5.333 6.282 ( 2.578 1.926 3.983) 5.121 6.392 ( 2.370 -0.222 3.208) 3.994 6.438 ( -2.397 1.419 -0.882) 2.922 6.554 ( -4.316 -1.304 -0.055) 4.509 6.624 ( -2.332 0.815 -3.160) 4.011 6.795 ( 0.858 2.697 0.808) 2.943 6.821 ( -1.918 0.235 -4.266) 4.683 6.889 ( -1.501 0.221 0.521) 1.604 6.941 ( 0.736 -1.773 0.653) 2.027 7.152 ( -1.398 2.691 0.736) 3.120 7.260 ( -1.863 1.679 -1.458) 2.901 7.305 ( -1.834 2.130 0.912) 2.955 7.483 ( -4.994 2.574 2.275) 6.061 7.687 ( -5.878 2.339 -0.594) 6.354 7.964 ( 0.155 4.176 -0.182) 4.183 8.146 ( 7.275 -0.562 0.438) 7.310 8.529 ( 7.082 1.014 0.301) 7.160 8.787 ( 7.989 -3.499 -2.259) 9.010 8.929 ( 0.424 3.586 4.427) 5.713 9.082 ( 0.461 4.113 -0.258) 4.147 9.174 ( 2.311 -0.735 0.203) 2.434 9.462 ( 4.703 -1.239 -0.491) 4.889 9.543 ( -2.489 -3.829 1.502) 4.808 9.602 ( -7.605 1.216 -0.638) 7.728 9.751 ( 1.367 -4.786 -2.040) 5.380 10.056 ( -1.768 -2.383 -0.487) 3.007 10.336 ( -0.662 -5.618 0.235) 5.662 10.654 ( -3.141 0.904 -0.481) 3.303 10.762 ( -2.797 0.943 -1.411) 3.271 10.966 ( 0.787 -0.730 0.099) 1.078 11.421 ( -6.656 3.474 2.133) 7.806 11.914 ( -3.557 8.465 2.981) 9.654 12.332 ( -0.459 -11.118 1.778) 11.269 12.511 ( 0.118 -3.552 -0.167) 3.558 13.105 ( -0.621 0.392 -0.019) 0.734 13.183 ( -2.036 -3.245 -2.359) 4.499 13.622 ( -1.626 -0.079 -2.092) 2.651 14.157 ( 6.209 2.601 -4.783) 8.258 14.792 ( 4.077 7.490 8.573) 12.092 15.144 ( -0.470 20.421 -3.540) 20.731 15.500 ( 0.262 -0.416 0.093) 0.500 15.537 ( 0.489 -0.845 -0.048) 0.978 15.836 ( -5.282 -11.986 -2.862) 13.408 16.226 ( -8.419 4.478 -2.138) 9.773 16.393 ( 1.570 -1.096 -0.041) 1.915 16.798 ( -2.048 0.627 -1.993) 2.926 16.945 ( -0.515 -8.720 -0.091) 8.735 16.990 ( 0.296 -2.539 -0.331) 2.577 17.449 ( 9.445 2.490 3.395) 10.341 17.913 ( 0.094 3.610 -0.308) 3.625 18.004 ( -0.313 -1.064 -1.616) 1.960 18.274 ( -4.626 2.123 1.212) 5.232 18.882 ( 8.679 5.033 1.473) 10.141 ======================= Grid point 21 (15/78) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 8.350 0.112 -1.203) 8.436 1.759 ( 9.621 -8.453 3.887) 13.384 1.917 ( 9.948 -8.300 5.452) 14.056 2.010 ( 6.831 -4.283 2.800) 8.535 2.123 ( 5.868 -4.324 -1.379) 7.419 2.296 ( 7.296 -5.437 -4.157) 10.003 2.373 ( 4.517 -2.784 -4.737) 7.113 2.402 ( 0.220 -3.550 -4.179) 5.488 2.489 ( 0.337 -2.003 -0.131) 2.036 2.538 ( -0.532 3.053 0.903) 3.228 2.677 ( -2.103 -0.427 -2.276) 3.128 2.721 ( 2.068 0.046 -2.629) 3.345 2.855 ( 6.549 -0.527 0.858) 6.626 2.909 ( 2.065 5.765 0.485) 6.143 2.985 ( -0.649 -3.799 -0.541) 3.892 3.054 ( 6.408 0.580 6.104) 8.869 3.199 ( 1.810 -0.987 0.222) 2.074 3.287 ( 1.404 -0.406 -0.495) 1.543 3.325 ( 0.360 3.301 1.745) 3.751 3.414 ( 9.387 0.098 3.185) 9.913 3.457 ( -1.464 0.022 -0.016) 1.464 3.528 ( 0.089 2.400 1.599) 2.886 3.592 ( 2.375 -1.406 -1.148) 2.989 3.794 ( 0.766 -2.244 0.928) 2.546 3.891 ( -5.957 2.548 0.884) 6.539 4.032 ( -1.502 0.286 2.321) 2.779 4.065 ( 6.324 -7.787 -0.175) 10.033 4.167 ( -2.297 -1.243 -0.553) 2.670 4.255 ( 6.176 -5.538 -4.533) 9.453 4.366 ( 4.583 -2.232 0.388) 5.112 4.452 ( -6.023 9.494 -2.645) 11.550 4.534 ( 4.397 -2.082 -1.888) 5.219 4.638 ( -2.948 2.276 -1.173) 3.905 4.667 ( -3.635 -1.938 1.120) 4.269 4.850 ( -1.180 -5.243 1.228) 5.512 5.052 ( -5.362 -1.759 -1.071) 5.744 5.100 ( -0.221 5.853 3.008) 6.585 5.253 ( -3.647 4.108 -0.496) 5.516 5.397 ( -3.582 -0.518 0.690) 3.684 5.521 ( -4.515 5.292 0.513) 6.975 5.575 ( -6.419 -0.668 0.027) 6.454 5.979 ( 1.936 2.433 -2.127) 3.767 6.119 ( -0.025 -11.092 -0.452) 11.101 6.253 ( -3.250 2.721 2.261) 4.804 6.350 ( -1.820 1.548 -2.520) 3.472 6.442 ( 0.653 0.936 2.658) 2.892 6.528 ( -0.129 -1.902 -0.225) 1.920 6.590 ( -3.538 0.777 -0.871) 3.725 6.745 ( -0.446 2.630 0.060) 2.668 6.827 ( 1.892 -0.292 -1.467) 2.412 6.861 ( -1.098 0.654 -0.054) 1.279 6.968 ( 0.096 1.609 1.027) 1.911 7.083 ( 0.954 2.967 -0.519) 3.159 7.215 ( -1.093 0.903 -1.178) 1.843 7.277 ( -0.485 -0.134 1.919) 1.984 7.386 ( -4.057 3.042 0.406) 5.087 7.581 ( -5.168 2.720 0.159) 5.842 7.882 ( 0.765 5.287 -0.297) 5.350 8.216 ( 8.112 2.025 0.763) 8.396 8.564 ( 3.614 1.416 -0.512) 3.915 8.844 ( 0.330 0.776 1.443) 1.671 8.916 ( 2.363 0.435 -0.020) 2.403 9.044 ( -0.342 -0.157 -0.625) 0.730 9.257 ( 0.934 -1.566 0.097) 1.826 9.398 ( -5.107 1.213 0.107) 5.250 9.563 ( -3.544 -1.471 -0.635) 3.889 9.616 ( 6.061 -2.963 0.614) 6.774 9.862 ( 1.961 -4.780 -0.654) 5.208 10.100 ( -2.957 -4.889 -0.486) 5.734 10.402 ( 1.831 0.279 0.308) 1.878 10.570 ( -4.457 2.637 1.029) 5.280 10.777 ( -0.081 -4.490 -1.315) 4.679 10.989 ( 1.455 -0.471 0.083) 1.532 11.304 ( -5.432 2.869 0.662) 6.179 11.761 ( -2.677 6.094 1.723) 6.875 12.520 ( -0.637 -9.238 0.791) 9.293 12.589 ( 0.504 -5.303 0.573) 5.358 13.097 ( -0.627 -0.367 -0.059) 0.729 13.221 ( -2.883 -4.370 -2.567) 5.830 13.601 ( -1.101 -0.471 -1.448) 1.879 14.135 ( 4.307 4.303 -2.257) 6.493 14.582 ( -1.661 17.565 1.932) 17.748 14.866 ( 4.329 14.963 1.365) 15.636 15.494 ( 0.582 1.517 -0.041) 1.625 15.570 ( 0.077 -2.306 -0.161) 2.312 15.956 ( -1.927 -6.134 -2.754) 6.995 16.098 ( -6.589 -0.823 -0.111) 6.641 16.426 ( 1.230 -0.850 0.014) 1.495 16.766 ( -1.072 0.436 -0.848) 1.434 17.006 ( 0.743 -0.679 0.217) 1.030 17.140 ( -0.839 -11.570 -0.389) 11.607 17.480 ( 4.279 3.404 2.783) 6.135 17.857 ( 0.442 3.109 -0.055) 3.140 18.019 ( 0.951 -1.240 -1.298) 2.031 18.192 ( -3.508 2.622 0.039) 4.380 18.860 ( 6.101 6.419 1.287) 8.949 ======================= Grid point 22 (16/78) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 2.875 3.035 1.818) 4.559 1.937 ( 2.814 -0.750 0.900) 3.048 2.058 ( 2.502 -0.013 0.538) 2.560 2.115 ( 5.221 0.388 1.658) 5.492 2.273 ( 5.065 6.863 0.372) 8.538 2.306 ( 2.806 3.161 1.291) 4.420 2.431 ( 6.259 0.459 -5.966) 8.660 2.470 ( 4.010 -0.382 0.642) 4.079 2.521 ( 0.450 -3.713 -0.417) 3.763 2.576 ( 6.532 -4.235 -1.343) 7.900 2.602 ( -7.328 -1.963 0.283) 7.592 2.734 ( -5.744 -3.284 -2.619) 7.116 2.824 ( 2.198 2.301 -0.948) 3.321 2.912 ( 5.051 4.808 1.342) 7.101 3.005 ( -1.558 0.030 0.579) 1.662 3.072 ( -0.423 5.127 3.871) 6.439 3.142 ( -4.768 7.435 2.062) 9.070 3.225 ( -1.174 -0.251 -0.722) 1.401 3.272 ( -3.505 2.048 -1.610) 4.367 3.439 ( 0.698 0.304 0.249) 0.801 3.484 ( -0.582 -1.045 -1.428) 1.862 3.526 ( 1.765 0.695 0.194) 1.907 3.632 ( -1.003 1.927 -1.796) 2.819 3.775 ( -1.989 2.079 2.456) 3.783 3.873 ( -2.239 -7.464 -0.558) 7.813 4.036 ( -1.021 2.734 3.280) 4.390 4.131 ( -2.834 0.557 -1.516) 3.262 4.148 ( -0.657 2.028 -2.017) 2.935 4.279 ( 3.963 -1.812 -0.043) 4.357 4.349 ( 3.414 5.378 0.319) 6.378 4.482 ( 3.440 -1.447 1.128) 3.899 4.544 ( 0.328 -3.518 2.164) 4.143 4.694 ( 1.591 -1.076 0.019) 1.921 4.718 ( 2.395 -4.518 -1.775) 5.413 4.942 ( -1.014 -7.727 -3.243) 8.441 5.027 ( -3.432 -0.296 0.425) 3.470 5.102 ( 5.629 -2.230 1.672) 6.281 5.179 ( -0.994 0.245 -0.076) 1.027 5.316 ( -1.093 4.641 -0.454) 4.790 5.380 ( -6.570 1.918 0.565) 6.867 5.638 ( -0.129 -5.441 0.077) 5.443 5.964 ( 4.517 1.962 0.922) 5.010 6.117 ( -7.319 2.243 -2.042) 7.923 6.290 ( -0.806 -5.017 3.054) 5.929 6.323 ( 0.260 0.433 -3.076) 3.117 6.457 ( -0.039 0.333 -0.228) 0.406 6.566 ( -2.278 -4.786 -0.262) 5.307 6.580 ( 1.824 -1.671 0.033) 2.474 6.708 ( 2.012 2.998 1.474) 3.900 6.783 ( -1.216 3.607 0.925) 3.917 6.868 ( -0.742 -0.163 -2.670) 2.776 6.903 ( -1.455 0.639 1.373) 2.101 7.094 ( 1.887 0.288 0.631) 2.010 7.194 ( -0.238 -0.394 -1.378) 1.452 7.289 ( 0.363 0.658 0.869) 1.149 7.338 ( -1.395 -0.919 -0.038) 1.671 7.524 ( -2.198 -1.764 0.362) 2.841 7.805 ( 0.595 3.888 -0.059) 3.934 8.236 ( 7.077 4.806 0.650) 8.579 8.546 ( 0.057 2.674 0.241) 2.686 8.806 ( -3.127 3.375 -0.377) 4.616 8.923 ( -0.282 -1.389 -0.698) 1.580 9.034 ( -1.360 0.573 -0.233) 1.494 9.245 ( -1.830 -2.514 0.250) 3.119 9.444 ( 4.096 -2.242 1.019) 4.779 9.555 ( -3.538 -2.675 -0.289) 4.445 9.725 ( 2.839 -2.841 0.202) 4.021 9.898 ( 0.611 3.287 -0.803) 3.439 10.158 ( -0.474 -3.593 0.559) 3.667 10.399 ( 3.125 0.511 0.983) 3.316 10.513 ( -3.883 -0.538 -0.752) 3.992 10.860 ( 1.986 -2.184 -0.665) 3.026 11.010 ( 1.451 -0.213 0.257) 1.489 11.256 ( -3.515 -3.897 -0.001) 5.248 11.656 ( -2.413 3.526 0.605) 4.315 12.627 ( -0.730 -4.881 -0.394) 4.951 12.706 ( 0.696 -5.110 0.928) 5.239 13.106 ( -0.494 -1.404 -0.113) 1.493 13.252 ( -2.127 -2.773 -1.733) 3.901 13.625 ( 0.009 -2.990 -0.197) 2.997 14.075 ( 2.268 6.285 -0.804) 6.729 14.284 ( -0.284 13.545 0.472) 13.556 14.631 ( 0.173 14.131 0.867) 14.158 15.470 ( 0.183 1.460 -0.046) 1.472 15.598 ( -0.234 -0.837 -0.098) 0.874 16.019 ( 3.072 -2.453 -1.003) 4.057 16.117 ( -5.659 -6.645 -0.089) 8.729 16.440 ( 0.451 0.415 0.001) 0.613 16.759 ( -0.192 -0.435 0.050) 0.478 17.010 ( 1.150 1.354 0.030) 1.777 17.335 ( 0.140 -10.730 -0.165) 10.732 17.436 ( -0.577 3.778 1.564) 4.129 17.795 ( -0.101 4.700 -0.337) 4.714 18.065 ( 2.195 -1.944 -0.791) 3.037 18.122 ( -2.411 1.253 -0.070) 2.718 18.792 ( 2.719 6.696 0.783) 7.269 ======================= Grid point 23 (17/78) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 0.000 3.881 -0.000) 3.881 1.845 ( 0.000 11.813 -0.000) 11.813 1.917 ( 0.000 20.364 -0.000) 20.364 2.057 ( 0.000 6.673 -0.000) 6.673 2.118 ( 0.000 4.628 -0.000) 4.628 2.288 ( 0.000 1.770 -0.000) 1.770 2.440 ( 0.000 3.018 -0.000) 3.018 2.514 ( -0.000 -2.615 0.000) 2.615 2.557 ( 0.000 2.935 -0.000) 2.935 2.611 ( 0.000 1.951 -0.000) 1.951 2.666 ( 0.000 3.916 -0.000) 3.916 2.734 ( 0.000 2.132 -0.000) 2.132 2.761 ( 0.000 5.266 -0.000) 5.266 2.809 ( -0.000 -0.306 0.000) 0.306 2.971 ( 0.000 5.362 -0.000) 5.362 2.979 ( 0.000 3.095 -0.000) 3.095 3.045 ( -0.000 -0.031 0.000) 0.031 3.192 ( 0.000 7.661 -0.000) 7.661 3.254 ( -0.000 -1.753 0.000) 1.753 3.297 ( 0.000 7.465 -0.000) 7.465 3.452 ( 0.000 3.020 -0.000) 3.020 3.530 ( 0.000 2.873 -0.000) 2.873 3.576 ( -0.000 -4.021 0.000) 4.021 3.789 ( 0.000 0.638 -0.000) 0.638 3.947 ( 0.000 2.431 -0.000) 2.431 4.026 ( -0.000 -5.945 0.000) 5.945 4.129 ( -0.000 -0.689 0.000) 0.689 4.170 ( 0.000 0.910 -0.000) 0.910 4.245 ( 0.000 7.575 -0.000) 7.575 4.323 ( -0.000 -1.763 0.000) 1.763 4.455 ( -0.000 -3.646 0.000) 3.646 4.522 ( 0.000 10.274 -0.000) 10.274 4.768 ( -0.000 -8.039 0.000) 8.039 4.818 ( -0.000 -4.268 0.000) 4.268 4.976 ( 0.000 3.041 -0.000) 3.041 5.111 ( -0.000 -6.015 0.000) 6.015 5.179 ( -0.000 -2.242 0.000) 2.242 5.239 ( -0.000 -6.612 0.000) 6.612 5.292 ( -0.000 -2.388 0.000) 2.388 5.373 ( -0.000 -6.137 0.000) 6.137 5.695 ( -0.000 -1.600 0.000) 1.600 5.967 ( 0.000 0.680 -0.000) 0.680 6.096 ( -0.000 -4.587 0.000) 4.587 6.290 ( 0.000 2.741 -0.000) 2.741 6.358 ( -0.000 -1.805 0.000) 1.805 6.400 ( 0.000 4.357 -0.000) 4.357 6.549 ( 0.000 2.569 -0.000) 2.569 6.687 ( -0.000 -2.297 0.000) 2.297 6.717 ( -0.000 -5.720 0.000) 5.720 6.759 ( -0.000 -0.441 0.000) 0.441 6.879 ( -0.000 -3.646 0.000) 3.646 6.926 ( -0.000 -3.642 0.000) 3.642 7.096 ( -0.000 -0.205 0.000) 0.205 7.219 ( -0.000 -0.920 0.000) 0.920 7.260 ( 0.000 1.092 -0.000) 1.092 7.369 ( -0.000 -3.219 0.000) 3.219 7.592 ( -0.000 -4.748 0.000) 4.748 7.774 ( -0.000 -0.912 0.000) 0.912 8.183 ( 0.000 5.737 -0.000) 5.737 8.466 ( 0.000 5.889 -0.000) 5.889 8.729 ( 0.000 1.617 -0.000) 1.617 8.948 ( -0.000 -0.785 0.000) 0.785 9.024 ( -0.000 -0.517 0.000) 0.517 9.267 ( 0.000 0.739 -0.000) 0.739 9.512 ( -0.000 -2.596 0.000) 2.596 9.587 ( -0.000 -0.036 0.000) 0.036 9.740 ( 0.000 2.718 -0.000) 2.718 9.821 ( 0.000 0.410 -0.000) 0.410 10.198 ( -0.000 -0.495 0.000) 0.495 10.418 ( 0.000 1.029 -0.000) 1.029 10.553 ( -0.000 -6.252 0.000) 6.252 10.882 ( -0.000 -1.648 0.000) 1.648 11.019 ( 0.000 0.433 -0.000) 0.433 11.370 ( -0.000 -8.506 0.000) 8.506 11.602 ( 0.000 0.171 -0.000) 0.171 12.691 ( -0.000 -2.532 0.000) 2.532 12.754 ( -0.000 -0.075 0.000) 0.075 13.135 ( -0.000 -2.041 0.000) 2.041 13.260 ( 0.000 0.766 -0.000) 0.766 13.666 ( -0.000 -0.181 0.000) 0.181 13.943 ( 0.000 9.016 -0.000) 9.016 14.162 ( -0.000 -1.095 0.000) 1.095 14.448 ( 0.000 5.647 -0.000) 5.647 15.449 ( 0.000 0.987 -0.000) 0.987 15.599 ( 0.000 0.501 -0.000) 0.501 16.067 ( -0.000 -0.614 0.000) 0.614 16.219 ( -0.000 -8.349 0.000) 8.349 16.421 ( 0.000 1.766 -0.000) 1.766 16.773 ( -0.000 -1.030 0.000) 1.030 16.980 ( 0.000 2.695 -0.000) 2.695 17.357 ( 0.000 4.206 -0.000) 4.206 17.517 ( -0.000 -8.516 0.000) 8.516 17.685 ( 0.000 6.980 -0.000) 6.980 18.060 ( 0.000 1.815 -0.000) 1.815 18.153 ( -0.000 -3.936 0.000) 3.936 18.690 ( 0.000 6.291 -0.000) 6.291 ======================= Grid point 28 (18/78) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 16.449 0.000 1.998) 16.569 1.541 ( 12.694 0.000 4.867) 13.595 1.835 ( 6.195 0.000 0.519) 6.216 1.864 ( 6.045 0.000 -0.478) 6.064 2.058 ( 2.838 0.000 -2.283) 3.643 2.151 ( 4.833 0.000 -3.199) 5.796 2.271 ( 3.964 0.000 3.027) 4.987 2.389 ( 5.166 0.000 -8.875) 10.269 2.403 ( -0.641 -0.000 1.204) 1.364 2.541 ( -5.683 -0.000 -1.572) 5.896 2.604 ( 2.383 0.000 -3.403) 4.154 2.731 ( -0.160 -0.000 2.323) 2.329 2.860 ( 8.620 0.000 7.279) 11.282 2.873 ( 1.657 0.000 0.596) 1.761 2.971 ( 10.921 0.000 3.763) 11.551 3.102 ( 7.788 0.000 0.120) 7.789 3.172 ( 3.189 0.000 -0.186) 3.195 3.273 ( 3.323 0.000 -3.058) 4.516 3.320 ( 10.932 0.000 1.317) 11.011 3.458 ( 3.426 0.000 1.286) 3.659 3.602 ( 3.152 0.000 0.429) 3.181 3.692 ( 5.810 0.000 -1.445) 5.987 3.718 ( 5.922 0.000 -0.237) 5.926 3.768 ( 8.766 0.000 0.719) 8.795 3.884 ( 1.844 0.000 0.879) 2.042 3.886 ( 2.568 0.000 -3.399) 4.260 3.996 ( 4.431 0.000 -4.074) 6.019 4.076 ( -0.520 -0.000 2.175) 2.236 4.092 ( -6.018 -0.000 3.007) 6.727 4.231 ( 1.194 0.000 -4.077) 4.248 4.443 ( -9.040 -0.000 2.443) 9.364 4.630 ( -7.889 -0.000 0.141) 7.890 4.685 ( -0.224 -0.000 -0.253) 0.338 4.716 ( -4.171 -0.000 2.629) 4.930 4.808 ( -3.076 -0.000 0.210) 3.083 4.985 ( -9.177 -0.000 0.255) 9.181 5.188 ( -6.658 -0.000 -1.350) 6.793 5.354 ( -5.283 -0.000 -0.646) 5.322 5.505 ( -5.507 -0.000 0.612) 5.541 5.622 ( -0.645 -0.000 -0.561) 0.855 5.651 ( -3.373 -0.000 0.566) 3.420 5.657 ( -3.988 -0.000 0.463) 4.015 6.072 ( -0.142 -0.000 -0.585) 0.602 6.358 ( -0.544 -0.000 0.946) 1.091 6.361 ( -1.664 -0.000 1.981) 2.587 6.446 ( 0.231 0.000 -2.362) 2.373 6.496 ( -5.106 -0.000 -0.708) 5.155 6.624 ( 3.746 0.000 0.294) 3.758 6.818 ( -2.095 -0.000 -0.071) 2.097 6.822 ( 0.933 0.000 -2.369) 2.546 6.884 ( -0.391 -0.000 0.394) 0.555 6.925 ( 2.085 0.000 -0.381) 2.119 7.161 ( -1.654 -0.000 0.456) 1.715 7.251 ( -2.011 -0.000 0.013) 2.011 7.315 ( -1.055 -0.000 -0.030) 1.055 7.464 ( -5.036 -0.000 1.034) 5.141 7.651 ( -4.951 -0.000 0.204) 4.956 8.005 ( 0.236 0.000 -0.540) 0.589 8.182 ( 3.542 0.000 0.203) 3.548 8.639 ( 9.596 0.000 0.239) 9.599 8.848 ( 8.935 0.000 -2.979) 9.418 8.975 ( 0.556 0.000 3.864) 3.904 9.107 ( 1.598 0.000 0.114) 1.602 9.266 ( 0.214 0.000 2.450) 2.459 9.356 ( -4.810 -0.000 -0.325) 4.821 9.544 ( -6.957 -0.000 -0.057) 6.957 9.574 ( 6.819 0.000 0.604) 6.846 9.704 ( 1.052 0.000 -3.093) 3.267 9.994 ( -5.776 -0.000 -1.170) 5.893 10.252 ( -1.037 -0.000 -0.056) 1.039 10.651 ( -0.274 -0.000 0.715) 0.766 10.749 ( -2.551 -0.000 -0.028) 2.552 10.964 ( 0.483 0.000 0.179) 0.515 11.400 ( -5.087 -0.000 1.492) 5.301 12.022 ( -2.300 -0.000 4.842) 5.360 12.184 ( -0.049 -0.000 -0.327) 0.330 12.485 ( 0.655 0.000 0.257) 0.704 13.105 ( -0.458 -0.000 -0.024) 0.459 13.124 ( -2.151 -0.000 -2.496) 3.295 13.594 ( -1.842 -0.000 -2.262) 2.917 14.227 ( 5.328 0.000 -3.175) 6.203 14.929 ( 2.533 0.000 7.720) 8.125 15.367 ( -5.252 -0.000 -3.449) 6.283 15.484 ( -0.369 -0.000 0.074) 0.376 15.509 ( 1.286 0.000 -0.083) 1.289 15.631 ( -0.773 -0.000 -1.446) 1.639 16.181 ( -7.287 -0.000 -4.223) 8.422 16.397 ( 1.440 0.000 -0.000) 1.440 16.779 ( -1.594 -0.000 -1.402) 2.122 16.861 ( 0.726 0.000 0.063) 0.729 16.968 ( -0.127 -0.000 -0.066) 0.142 17.573 ( 7.205 0.000 2.916) 7.773 17.957 ( -0.404 -0.000 -0.000) 0.404 17.977 ( 0.672 0.000 -2.042) 2.149 18.248 ( -4.812 -0.000 1.257) 4.973 19.008 ( 5.977 0.000 1.125) 6.082 ======================= Grid point 29 (19/78) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 8.166 -5.969 2.033) 10.317 1.748 ( 5.899 -9.441 -0.504) 11.144 1.878 ( 3.010 1.407 3.231) 4.635 1.990 ( 8.068 -6.988 2.599) 10.985 2.106 ( 1.319 -3.152 -1.585) 3.767 2.230 ( 3.533 -4.958 -1.422) 6.252 2.315 ( 0.728 -2.506 -1.900) 3.228 2.378 ( -0.059 1.437 -4.440) 4.667 2.432 ( -0.328 -3.241 0.014) 3.258 2.519 ( -5.042 -3.426 -0.409) 6.109 2.606 ( 1.251 0.273 -1.544) 2.006 2.809 ( 1.168 -5.302 0.291) 5.437 2.862 ( 3.780 1.385 0.904) 4.126 2.938 ( 0.827 -1.173 4.332) 4.564 3.019 ( 0.431 3.188 -1.879) 3.726 3.147 ( 5.137 2.455 -0.108) 5.695 3.211 ( 2.147 -0.853 -0.237) 2.322 3.293 ( 2.060 -0.391 -0.460) 2.147 3.414 ( 3.480 3.941 1.398) 5.440 3.474 ( 3.892 -0.054 1.374) 4.128 3.589 ( 4.455 8.311 0.326) 9.436 3.609 ( 0.546 2.709 0.985) 2.934 3.695 ( 6.454 9.081 0.915) 11.179 3.809 ( -2.277 3.372 -1.611) 4.376 3.863 ( -1.493 0.798 0.153) 1.700 4.004 ( 0.986 -2.805 1.293) 3.242 4.022 ( 0.237 -2.110 -1.434) 2.562 4.099 ( 3.485 -4.927 2.524) 6.542 4.198 ( 10.553 -8.348 -2.300) 13.650 4.353 ( 2.073 -5.125 0.739) 5.577 4.410 ( -3.544 -6.757 -1.262) 7.733 4.540 ( -4.112 2.718 -1.097) 5.050 4.634 ( -5.759 0.673 -0.679) 5.838 4.673 ( -3.813 4.887 0.776) 6.247 4.707 ( -6.253 -1.373 -1.049) 6.487 4.969 ( -2.585 -3.449 0.349) 4.324 5.169 ( -2.778 -1.707 1.775) 3.712 5.280 ( -2.316 2.847 -1.136) 3.842 5.390 ( 0.785 6.538 -0.153) 6.587 5.492 ( -6.739 1.401 0.584) 6.908 5.588 ( -2.314 3.758 0.126) 4.415 5.875 ( 0.511 -14.231 0.080) 14.240 6.068 ( 2.877 2.353 0.948) 3.836 6.280 ( -3.906 2.777 -0.386) 4.808 6.360 ( -1.365 2.158 -1.973) 3.227 6.438 ( -0.516 -1.794 1.189) 2.213 6.474 ( -1.761 -1.136 -1.291) 2.461 6.643 ( 2.339 3.994 2.633) 5.325 6.749 ( -1.542 1.674 -2.646) 3.490 6.852 ( -0.934 -1.044 0.219) 1.417 6.868 ( 2.024 0.939 0.457) 2.277 6.990 ( 4.669 -1.920 0.225) 5.054 7.117 ( -4.571 1.285 -1.321) 4.928 7.239 ( 1.815 2.233 1.042) 3.060 7.284 ( -0.308 1.432 1.031) 1.791 7.388 ( -5.220 2.162 -1.259) 5.789 7.591 ( -2.521 2.570 0.789) 3.685 7.970 ( 0.340 3.765 -0.380) 3.799 8.243 ( 2.145 -3.275 0.145) 3.918 8.691 ( 7.127 4.106 -0.089) 8.225 8.863 ( 0.932 2.825 -0.594) 3.034 8.979 ( 1.235 1.240 1.862) 2.555 9.093 ( 1.009 5.567 -0.596) 5.689 9.245 ( 2.472 -1.143 0.354) 2.746 9.352 ( -5.791 -1.290 1.292) 6.072 9.488 ( -3.684 -1.354 -1.029) 4.058 9.633 ( 3.338 -1.920 -0.246) 3.858 9.796 ( 5.118 -5.855 -0.173) 7.778 9.955 ( -6.766 -3.842 -1.306) 7.890 10.323 ( -0.569 -7.243 0.183) 7.268 10.631 ( 0.040 3.625 0.798) 3.712 10.716 ( -1.318 -0.359 -0.101) 1.370 10.981 ( 0.470 -1.251 0.032) 1.336 11.331 ( -2.674 3.619 0.618) 4.542 11.888 ( -0.920 9.289 1.671) 9.483 12.332 ( -0.271 -11.308 0.708) 11.334 12.520 ( 0.379 -3.148 0.242) 3.180 13.095 ( -0.147 0.404 -0.294) 0.521 13.125 ( -1.721 -2.797 -1.362) 3.556 13.577 ( -1.029 -0.412 -1.281) 1.694 14.233 ( 2.967 3.128 -1.315) 4.507 14.839 ( -2.015 12.382 1.642) 12.652 15.161 ( 2.414 13.112 0.711) 13.352 15.508 ( 0.417 -1.881 0.176) 1.935 15.536 ( -0.410 -0.142 -0.129) 0.453 15.756 ( -1.320 -11.031 -0.783) 11.138 16.077 ( -3.928 2.771 -2.225) 5.297 16.419 ( 0.755 -1.011 -0.014) 1.262 16.760 ( -0.771 0.246 -0.657) 1.042 16.937 ( -0.238 -6.960 0.058) 6.964 16.994 ( 0.206 -3.225 -0.143) 3.235 17.604 ( 3.581 3.650 1.723) 5.396 17.912 ( -0.050 3.063 -0.119) 3.066 18.003 ( 0.887 -1.309 -0.964) 1.852 18.196 ( -2.923 1.519 0.460) 3.326 19.014 ( 3.256 4.648 0.680) 5.715 ======================= Grid point 30 (20/78) ======================= q-point: ( 0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 0.000 3.053 -0.000) 3.053 1.886 ( -0.000 -6.297 0.000) 6.297 1.989 ( -0.000 -7.995 0.000) 7.995 2.157 ( -0.000 -1.468 0.000) 1.468 2.225 ( -0.000 -9.804 0.000) 9.804 2.349 ( -0.000 -5.095 0.000) 5.095 2.353 ( -0.000 -4.316 0.000) 4.316 2.396 ( -0.000 -5.783 0.000) 5.783 2.480 ( -0.000 -1.318 0.000) 1.318 2.551 ( -0.000 -3.458 0.000) 3.458 2.606 ( -0.000 -0.239 0.000) 0.239 2.791 ( 0.000 11.171 -0.000) 11.171 2.839 ( 0.000 4.210 -0.000) 4.210 2.979 ( -0.000 -3.195 0.000) 3.195 3.005 ( -0.000 -2.693 0.000) 2.693 3.150 ( -0.000 -1.101 0.000) 1.101 3.234 ( 0.000 1.960 -0.000) 1.960 3.255 ( 0.000 6.138 -0.000) 6.138 3.307 ( 0.000 7.466 -0.000) 7.466 3.452 ( 0.000 3.400 -0.000) 3.400 3.520 ( 0.000 4.884 -0.000) 4.884 3.581 ( 0.000 0.075 -0.000) 0.075 3.595 ( 0.000 1.459 -0.000) 1.459 3.767 ( -0.000 -2.451 0.000) 2.451 3.836 ( 0.000 3.147 -0.000) 3.147 4.018 ( -0.000 -2.821 0.000) 2.821 4.066 ( -0.000 -2.381 0.000) 2.381 4.257 ( -0.000 -0.891 0.000) 0.891 4.319 ( 0.000 7.675 -0.000) 7.675 4.393 ( -0.000 -4.913 0.000) 4.913 4.443 ( -0.000 -2.802 0.000) 2.802 4.534 ( -0.000 -3.357 0.000) 3.357 4.590 ( 0.000 0.072 -0.000) 0.072 4.685 ( -0.000 -4.105 0.000) 4.105 4.748 ( -0.000 -10.033 0.000) 10.033 5.006 ( -0.000 -1.394 0.000) 1.394 5.135 ( 0.000 2.700 -0.000) 2.700 5.212 ( 0.000 3.693 -0.000) 3.693 5.345 ( 0.000 0.098 -0.000) 0.098 5.435 ( 0.000 5.427 -0.000) 5.427 5.536 ( -0.000 -3.675 0.000) 3.675 6.033 ( 0.000 2.118 -0.000) 2.118 6.116 ( -0.000 -8.408 0.000) 8.408 6.175 ( 0.000 3.190 -0.000) 3.190 6.327 ( 0.000 0.622 -0.000) 0.622 6.472 ( -0.000 -0.625 0.000) 0.625 6.481 ( -0.000 -1.922 0.000) 1.922 6.589 ( 0.000 2.038 -0.000) 2.038 6.724 ( 0.000 0.024 -0.000) 0.024 6.835 ( 0.000 1.410 -0.000) 1.410 6.886 ( 0.000 0.018 -0.000) 0.018 6.973 ( 0.000 7.571 -0.000) 7.571 7.097 ( -0.000 -2.163 0.000) 2.163 7.195 ( 0.000 1.953 -0.000) 1.953 7.306 ( -0.000 -1.123 0.000) 1.123 7.308 ( 0.000 1.447 -0.000) 1.447 7.526 ( 0.000 2.902 -0.000) 2.902 7.890 ( 0.000 5.095 -0.000) 5.095 8.307 ( -0.000 -1.198 0.000) 1.198 8.630 ( 0.000 5.850 -0.000) 5.850 8.834 ( 0.000 0.930 -0.000) 0.930 8.931 ( 0.000 4.080 -0.000) 4.080 9.042 ( 0.000 0.603 -0.000) 0.603 9.210 ( 0.000 0.944 -0.000) 0.944 9.428 ( -0.000 -4.423 0.000) 4.423 9.484 ( -0.000 -1.452 0.000) 1.452 9.697 ( -0.000 -2.647 0.000) 2.647 9.907 ( -0.000 -2.070 0.000) 2.070 10.027 ( -0.000 -8.858 0.000) 8.858 10.419 ( -0.000 -2.223 0.000) 2.223 10.539 ( 0.000 5.269 -0.000) 5.269 10.774 ( -0.000 -6.313 0.000) 6.313 11.009 ( -0.000 -1.234 0.000) 1.234 11.242 ( 0.000 3.927 -0.000) 3.927 11.741 ( 0.000 6.948 -0.000) 6.948 12.512 ( -0.000 -8.372 0.000) 8.372 12.603 ( -0.000 -6.016 0.000) 6.016 13.090 ( -0.000 -0.196 0.000) 0.196 13.175 ( -0.000 -3.955 0.000) 3.955 13.583 ( -0.000 -1.338 0.000) 1.338 14.177 ( 0.000 4.480 -0.000) 4.480 14.556 ( 0.000 16.844 -0.000) 16.844 14.925 ( 0.000 16.369 -0.000) 16.369 15.501 ( 0.000 1.778 -0.000) 1.778 15.569 ( -0.000 -2.418 0.000) 2.418 15.925 ( -0.000 -9.234 0.000) 9.234 16.028 ( 0.000 0.034 -0.000) 0.034 16.440 ( -0.000 -0.724 0.000) 0.724 16.753 ( -0.000 -0.049 0.000) 0.049 17.013 ( -0.000 -1.664 0.000) 1.664 17.130 ( -0.000 -11.192 0.000) 11.192 17.534 ( 0.000 5.923 -0.000) 5.923 17.861 ( 0.000 2.961 -0.000) 2.961 18.034 ( -0.000 -1.942 0.000) 1.942 18.147 ( 0.000 2.365 -0.000) 2.365 18.928 ( 0.000 6.729 -0.000) 6.729 ======================= Grid point 39 (21/78) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -0.000 -0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.060 ( -0.000 -0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 -0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 -0.000) 0.000 3.628 ( 0.000 0.000 -0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 -0.000) 0.000 3.893 ( -0.000 -0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 -0.000) 0.000 4.379 ( 0.000 0.000 -0.000) 0.000 4.475 ( -0.000 -0.000 -0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.679 ( -0.000 -0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 5.444 ( 0.000 0.000 -0.000) 0.000 5.604 ( -0.000 -0.000 0.000) 0.000 5.626 ( 0.000 0.000 -0.000) 0.000 5.631 ( 0.000 0.000 -0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 6.440 ( 0.000 0.000 -0.000) 0.000 6.447 ( 0.000 0.000 0.000) 0.000 6.715 ( 0.000 0.000 -0.000) 0.000 6.791 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 7.006 ( 0.000 0.000 0.000) 0.000 7.081 ( 0.000 0.000 0.000) 0.000 7.288 ( 0.000 0.000 0.000) 0.000 7.304 ( 0.000 0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 8.006 ( 0.000 0.000 0.000) 0.000 8.216 ( 0.000 0.000 0.000) 0.000 8.759 ( 0.000 0.000 0.000) 0.000 8.923 ( 0.000 0.000 -0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 9.173 ( 0.000 0.000 0.000) 0.000 9.236 ( 0.000 0.000 0.000) 0.000 9.292 ( 0.000 0.000 0.000) 0.000 9.474 ( 0.000 0.000 0.000) 0.000 9.603 ( 0.000 0.000 0.000) 0.000 9.773 ( 0.000 0.000 0.000) 0.000 9.880 ( 0.000 0.000 0.000) 0.000 10.241 ( 0.000 0.000 0.000) 0.000 10.658 ( 0.000 0.000 0.000) 0.000 10.721 ( 0.000 0.000 0.000) 0.000 10.970 ( 0.000 0.000 0.000) 0.000 11.354 ( 0.000 0.000 -0.000) 0.000 12.020 ( 0.000 0.000 -0.000) 0.000 12.181 ( 0.000 0.000 0.000) 0.000 12.494 ( 0.000 0.000 0.000) 0.000 13.087 ( 0.000 0.000 0.000) 0.000 13.100 ( 0.000 0.000 0.000) 0.000 13.565 ( 0.000 0.000 0.000) 0.000 14.277 ( 0.000 0.000 0.000) 0.000 14.949 ( 0.000 0.000 0.000) 0.000 15.325 ( 0.000 0.000 0.000) 0.000 15.480 ( 0.000 0.000 0.000) 0.000 15.522 ( 0.000 0.000 0.000) 0.000 15.631 ( 0.000 0.000 0.000) 0.000 16.078 ( 0.000 0.000 0.000) 0.000 16.412 ( 0.000 0.000 0.000) 0.000 16.757 ( 0.000 0.000 0.000) 0.000 16.869 ( 0.000 0.000 0.000) 0.000 16.967 ( 0.000 0.000 0.000) 0.000 17.658 ( 0.000 0.000 0.000) 0.000 17.953 ( 0.000 0.000 0.000) 0.000 17.984 ( 0.000 0.000 -0.000) 0.000 18.194 ( 0.000 0.000 -0.000) 0.000 19.074 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 69 (22/78) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 3.382 0.000 28.941) 29.137 0.625 ( -2.147 -0.000 29.849) 29.926 0.895 ( 0.257 0.000 41.542) 41.543 1.606 ( -1.724 -0.000 -16.957) 17.044 1.668 ( 0.561 0.000 -15.260) 15.270 1.764 ( 0.693 0.000 -1.955) 2.075 1.861 ( 5.527 0.000 -0.239) 5.532 1.988 ( -6.413 -0.000 -3.366) 7.242 2.042 ( 0.842 0.000 -0.154) 0.856 2.112 ( -0.337 -0.000 -0.060) 0.342 2.397 ( -0.141 -0.000 -3.215) 3.218 2.649 ( -0.242 -0.000 2.098) 2.112 2.726 ( 1.998 0.000 -7.116) 7.391 2.750 ( 1.069 0.000 0.900) 1.398 2.830 ( 0.631 0.000 -7.818) 7.843 2.864 ( -0.324 -0.000 1.726) 1.756 2.919 ( -0.352 -0.000 -8.924) 8.931 2.947 ( -0.288 -0.000 -0.086) 0.300 3.113 ( 1.117 0.000 3.664) 3.830 3.134 ( -2.043 -0.000 -3.021) 3.647 3.182 ( -0.082 -0.000 -1.408) 1.410 3.387 ( 0.482 0.000 -1.629) 1.699 3.423 ( 1.467 0.000 5.354) 5.551 3.699 ( 0.681 0.000 6.374) 6.410 3.823 ( 0.457 0.000 -7.992) 8.005 4.064 ( 0.003 0.000 4.074) 4.074 4.146 ( -1.169 -0.000 0.903) 1.477 4.282 ( -2.271 -0.000 12.364) 12.571 4.305 ( 0.263 0.000 1.246) 1.274 4.508 ( 4.542 0.000 -1.218) 4.702 4.625 ( 0.282 0.000 5.953) 5.960 4.699 ( 0.542 0.000 -2.924) 2.973 4.861 ( 1.480 0.000 -4.466) 4.705 4.913 ( -2.808 -0.000 -4.490) 5.295 4.999 ( -5.827 -0.000 1.024) 5.916 5.306 ( -1.002 -0.000 -3.225) 3.377 5.452 ( 5.910 0.000 1.020) 5.997 5.496 ( 1.351 0.000 -3.490) 3.742 5.694 ( -6.187 -0.000 5.477) 8.262 5.770 ( -0.479 -0.000 3.370) 3.404 5.838 ( -1.288 -0.000 0.236) 1.309 5.877 ( -3.268 -0.000 6.473) 7.251 6.171 ( -1.161 -0.000 -4.727) 4.867 6.210 ( 3.284 0.000 -2.386) 4.059 6.282 ( 3.343 0.000 -8.642) 9.266 6.565 ( -1.527 -0.000 3.712) 4.014 6.602 ( -0.616 -0.000 1.463) 1.587 6.707 ( 2.876 0.000 2.272) 3.665 6.821 ( 0.903 0.000 0.041) 0.903 6.888 ( 0.193 0.000 -0.220) 0.293 6.958 ( -0.015 -0.000 -0.183) 0.184 7.014 ( -4.399 -0.000 -6.104) 7.524 7.208 ( 1.131 0.000 2.034) 2.327 7.398 ( -0.048 -0.000 -0.296) 0.300 7.562 ( -1.116 -0.000 1.704) 2.037 7.776 ( -1.256 -0.000 2.826) 3.093 7.818 ( -0.037 -0.000 0.156) 0.160 8.109 ( 0.338 0.000 -4.322) 4.336 8.138 ( -1.794 -0.000 -0.273) 1.815 8.368 ( 15.725 0.000 3.276) 16.062 8.374 ( 0.056 0.000 0.519) 0.522 8.999 ( -1.464 -0.000 -0.309) 1.497 9.099 ( 1.556 0.000 0.268) 1.579 9.116 ( 0.004 0.000 0.026) 0.027 9.157 ( -1.131 -0.000 -0.880) 1.433 9.471 ( -0.287 -0.000 0.364) 0.464 9.701 ( -0.498 -0.000 -0.253) 0.559 9.820 ( 0.516 0.000 -1.500) 1.587 9.910 ( -6.418 -0.000 -0.310) 6.425 10.346 ( -0.251 -0.000 0.868) 0.904 10.621 ( -2.557 -0.000 1.432) 2.931 10.754 ( -1.074 -0.000 -1.274) 1.666 10.935 ( 0.019 0.000 0.072) 0.074 11.810 ( -0.546 -0.000 0.385) 0.668 12.165 ( 0.246 0.000 0.393) 0.464 12.462 ( -0.252 -0.000 -0.673) 0.719 12.593 ( 16.156 0.000 -0.145) 16.157 13.048 ( -9.598 -0.000 0.232) 9.600 13.132 ( 0.023 0.000 0.202) 0.204 13.298 ( -0.367 -0.000 -0.766) 0.849 13.561 ( -8.467 -0.000 0.895) 8.514 15.147 ( -16.408 -0.000 -0.595) 16.419 15.425 ( -0.009 -0.000 -0.105) 0.105 15.454 ( 1.562 0.000 -0.019) 1.562 15.511 ( 0.005 0.000 0.114) 0.114 15.842 ( 17.336 0.000 0.567) 17.345 16.315 ( -0.004 -0.000 0.024) 0.024 16.755 ( 8.012 0.000 0.210) 8.015 16.801 ( 0.028 0.000 -0.014) 0.031 16.894 ( -0.352 -0.000 -0.039) 0.355 16.985 ( -0.029 -0.000 -0.019) 0.034 16.998 ( -11.771 -0.000 0.150) 11.772 17.880 ( 7.210 0.000 -0.263) 7.215 17.981 ( 0.002 0.000 -0.004) 0.005 18.038 ( -0.540 -0.000 -0.037) 0.542 18.920 ( -1.627 -0.000 0.058) 1.628 ======================= Grid point 70 (23/78) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 10.239 -12.138 18.680) 24.518 0.916 ( 9.063 -14.311 22.144) 27.881 1.440 ( 13.726 -21.298 20.142) 32.368 1.586 ( 2.195 -5.017 -11.677) 12.897 1.628 ( 2.889 -3.741 -17.158) 17.797 1.828 ( 0.934 -5.790 1.312) 6.010 1.941 ( 0.878 -1.605 -0.794) 1.994 1.986 ( 5.896 -5.339 0.042) 7.954 2.120 ( 0.194 -7.707 -2.005) 7.966 2.203 ( 4.840 -6.517 -0.403) 8.128 2.419 ( 3.807 -2.181 -4.185) 6.064 2.689 ( 1.101 -1.010 -2.768) 3.146 2.769 ( 0.279 -3.923 -1.452) 4.193 2.775 ( 0.086 -2.638 -0.446) 2.676 2.869 ( 1.163 -2.715 -6.013) 6.699 2.888 ( 1.464 -4.445 -1.238) 4.841 2.940 ( 1.159 -4.025 0.119) 4.190 2.997 ( 1.367 -5.266 0.146) 5.443 3.137 ( 3.044 -2.330 -2.585) 4.624 3.162 ( 3.258 -0.966 -2.011) 3.949 3.223 ( 4.071 -3.073 -0.874) 5.174 3.332 ( 0.304 2.209 0.595) 2.308 3.506 ( 1.152 -3.007 2.651) 4.172 3.712 ( 1.599 0.879 1.400) 2.300 3.825 ( -1.125 -1.544 -1.396) 2.366 3.999 ( -3.759 6.878 5.608) 9.638 4.104 ( -2.131 1.364 -2.861) 3.820 4.223 ( 0.896 2.351 5.259) 5.830 4.342 ( -0.520 3.074 5.505) 6.326 4.432 ( -1.744 4.280 -0.349) 4.635 4.615 ( -1.218 4.731 -1.859) 5.227 4.724 ( 1.892 -0.511 2.444) 3.133 4.791 ( -2.514 2.308 -3.380) 4.804 4.907 ( -4.128 -0.734 3.441) 5.424 4.940 ( -4.703 -1.700 -2.147) 5.442 5.242 ( -3.182 3.776 3.314) 5.947 5.340 ( -2.132 4.540 2.373) 5.549 5.541 ( -1.573 -2.222 -4.253) 5.050 5.678 ( 1.240 3.356 1.965) 4.083 5.748 ( 2.416 3.435 3.123) 5.234 5.798 ( -1.101 3.557 -0.181) 3.728 5.915 ( -2.940 -1.467 2.181) 3.944 6.077 ( -0.343 2.118 -2.168) 3.050 6.193 ( 0.229 2.590 -0.809) 2.723 6.360 ( 3.068 -5.395 -6.981) 9.341 6.493 ( -0.686 4.400 2.040) 4.898 6.609 ( -0.240 1.674 1.856) 2.511 6.719 ( -1.095 1.193 -0.096) 1.622 6.833 ( 2.388 0.872 3.706) 4.494 6.901 ( -3.384 2.312 -2.202) 4.653 6.972 ( -2.821 -1.933 -2.547) 4.264 6.994 ( -0.794 -5.594 -2.921) 6.361 7.226 ( 0.379 -0.641 1.332) 1.526 7.353 ( -1.865 4.365 -0.097) 4.748 7.501 ( -5.280 5.884 2.613) 8.326 7.640 ( -2.738 7.642 1.161) 8.200 7.845 ( 1.033 3.694 1.161) 4.008 7.926 ( -2.820 4.004 4.140) 6.413 8.068 ( -3.033 4.188 -0.815) 5.235 8.295 ( 6.304 3.425 1.807) 7.398 8.544 ( 2.987 -9.043 1.446) 9.633 8.934 ( -0.242 4.913 -0.861) 4.994 9.052 ( 0.407 2.470 -0.094) 2.505 9.129 ( -0.790 0.419 -0.276) 0.936 9.214 ( 2.713 -5.315 -0.066) 5.968 9.676 ( 0.776 1.319 -1.085) 1.876 9.720 ( -4.069 -10.068 -4.545) 11.772 9.781 ( 1.498 -1.216 -3.697) 4.170 9.976 ( 1.533 -5.773 0.135) 5.974 10.463 ( -6.207 -4.935 -2.062) 8.194 10.688 ( 3.672 -2.359 -1.251) 4.540 10.759 ( 0.736 -4.059 -2.333) 4.740 10.955 ( 0.193 -1.668 -2.011) 2.620 11.683 ( -2.693 8.668 1.448) 9.192 12.167 ( -2.813 5.449 1.727) 6.371 12.421 ( -1.328 -1.316 3.730) 4.173 12.640 ( -8.217 -5.276 -0.835) 9.800 13.073 ( 7.433 0.263 -3.425) 8.188 13.198 ( -0.793 -3.088 -1.460) 3.507 13.461 ( 10.588 -9.253 -4.186) 14.672 13.599 ( 4.310 -5.364 -1.303) 7.003 14.835 ( -4.460 16.209 10.517) 19.830 15.138 ( 0.926 25.550 -0.236) 25.568 15.455 ( 1.418 0.945 0.086) 1.706 15.523 ( -0.138 -1.383 0.196) 1.403 16.006 ( 0.489 -6.028 0.392) 6.061 16.328 ( 0.608 -0.952 0.020) 1.130 16.638 ( -7.295 7.970 0.855) 10.839 16.839 ( 3.127 2.302 -1.061) 4.025 16.896 ( 2.372 0.792 0.646) 2.583 17.017 ( -3.024 -12.759 -1.844) 13.241 17.087 ( 1.419 -7.141 1.013) 7.351 17.882 ( 2.721 4.528 0.270) 5.290 18.029 ( 0.139 -0.338 -0.929) 0.998 18.156 ( 8.993 -6.642 -3.886) 11.836 18.718 ( -2.892 12.074 6.631) 14.075 ======================= Grid point 71 (24/78) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 13.519 -16.189 4.614) 21.590 1.343 ( 7.584 -15.921 13.500) 22.209 1.530 ( 4.326 -3.781 -8.616) 10.356 1.707 ( 3.625 -7.550 -16.519) 18.521 1.895 ( 1.275 -3.823 -1.230) 4.214 2.040 ( 0.114 -8.362 0.462) 8.376 2.089 ( 8.738 -7.393 0.617) 11.463 2.235 ( 7.908 -12.983 3.802) 15.670 2.327 ( 9.740 -16.796 9.302) 21.529 2.379 ( 3.867 -8.165 0.077) 9.035 2.504 ( 1.825 -3.229 -1.500) 4.001 2.681 ( -0.031 2.290 1.367) 2.667 2.770 ( 0.249 0.205 0.901) 0.957 2.828 ( -0.163 -2.669 -3.778) 4.628 2.927 ( 3.019 -3.696 -0.308) 4.782 2.981 ( -2.728 -4.556 1.674) 5.568 3.068 ( 4.778 -5.820 0.298) 7.536 3.128 ( 1.473 -4.882 0.756) 5.155 3.195 ( 3.088 0.071 -0.988) 3.244 3.262 ( 7.005 -2.671 -2.884) 8.033 3.312 ( 3.783 -7.483 -3.469) 9.074 3.433 ( 5.225 -8.798 -2.040) 10.434 3.580 ( 1.343 -3.933 1.165) 4.316 3.726 ( 2.982 -1.148 -2.752) 4.217 3.821 ( -0.943 4.285 6.164) 7.566 3.870 ( -1.049 0.547 6.614) 6.719 4.088 ( -1.462 -2.294 -5.177) 5.848 4.219 ( -1.974 3.719 0.613) 4.255 4.238 ( 0.958 2.552 -2.303) 3.568 4.368 ( -2.560 3.646 -2.493) 5.106 4.485 ( 0.397 5.409 -1.204) 5.556 4.652 ( -3.673 6.544 0.683) 7.535 4.739 ( -1.521 1.407 0.153) 2.078 4.871 ( -5.744 1.517 1.548) 6.140 4.966 ( -3.456 -4.565 3.168) 6.543 5.171 ( -1.180 3.489 2.671) 4.550 5.264 ( -2.904 3.336 1.518) 4.676 5.447 ( -5.316 6.087 1.389) 8.200 5.580 ( -4.152 4.537 -0.225) 6.154 5.659 ( -1.747 8.214 -1.423) 8.517 5.741 ( -0.665 5.152 -4.481) 6.860 5.923 ( 4.770 -3.179 -0.308) 5.740 6.085 ( -0.876 -1.841 -0.672) 2.147 6.201 ( 1.652 -2.347 1.638) 3.305 6.394 ( -0.587 2.837 2.495) 3.823 6.493 ( 2.593 -3.835 -4.912) 6.750 6.559 ( 0.104 3.647 1.489) 3.941 6.663 ( -2.004 1.966 1.208) 3.056 6.811 ( -2.150 2.499 -0.613) 3.353 6.841 ( -1.989 1.540 1.004) 2.709 6.959 ( -2.645 -1.437 -0.751) 3.102 7.044 ( -1.369 -0.365 1.113) 1.801 7.175 ( -5.763 6.723 -0.386) 8.863 7.243 ( -0.859 3.035 -0.201) 3.161 7.343 ( -2.401 4.117 0.605) 4.805 7.531 ( -0.498 5.414 0.357) 5.449 7.722 ( -1.656 5.555 0.433) 5.813 7.920 ( -0.953 5.186 0.059) 5.273 7.983 ( -1.051 -0.881 0.899) 1.639 8.366 ( 7.220 -2.845 0.227) 7.764 8.750 ( 0.911 -9.391 -1.913) 9.627 8.852 ( 1.115 3.436 1.632) 3.964 9.044 ( 2.268 -0.377 0.551) 2.364 9.130 ( -0.363 -1.502 -0.047) 1.546 9.352 ( 3.361 -6.832 0.006) 7.614 9.649 ( 1.312 3.487 -0.627) 3.778 9.693 ( -2.963 1.127 -1.387) 3.460 9.863 ( -2.992 -4.820 -2.384) 6.153 10.091 ( 2.123 -4.005 0.605) 4.573 10.418 ( -4.678 0.929 -0.618) 4.809 10.695 ( 0.581 1.195 1.064) 1.702 10.840 ( -2.613 -3.687 -2.648) 5.238 10.965 ( -0.148 -0.463 -1.559) 1.633 11.524 ( -2.989 6.327 1.585) 7.175 11.950 ( -4.308 11.443 1.005) 12.268 12.526 ( 0.593 -7.860 0.889) 7.932 12.667 ( -5.161 -4.911 -0.321) 7.131 13.115 ( 1.345 -1.316 -2.333) 2.997 13.251 ( 2.207 -2.930 0.388) 3.689 13.600 ( 3.923 -0.974 -0.060) 4.043 13.754 ( 7.011 -3.542 -6.512) 10.204 14.631 ( 0.367 12.904 6.589) 14.494 14.707 ( 3.127 20.066 1.719) 20.381 15.454 ( 1.314 0.852 0.072) 1.567 15.553 ( 0.227 -1.924 0.125) 1.941 16.065 ( -2.405 -1.556 0.455) 2.901 16.353 ( -0.004 -0.958 -0.177) 0.974 16.441 ( -6.087 4.569 -1.384) 7.736 16.809 ( -0.078 1.867 -0.622) 1.969 16.911 ( 2.833 1.074 0.541) 3.078 17.183 ( -0.367 -8.262 -0.249) 8.274 17.301 ( 2.099 -12.633 1.074) 12.851 17.817 ( 1.400 5.071 0.791) 5.320 18.026 ( -0.530 -0.022 -0.818) 0.975 18.265 ( 3.025 0.994 -0.956) 3.325 18.591 ( 2.046 3.497 2.437) 4.728 ======================= Grid point 72 (25/78) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 5.975 -6.044 -4.643) 9.685 1.676 ( 6.386 -7.283 5.914) 11.349 1.801 ( 6.227 -14.525 4.709) 16.490 1.825 ( 5.568 -7.858 -3.979) 10.421 1.984 ( 2.521 -4.932 -4.308) 7.017 2.172 ( -0.746 -6.515 -0.256) 6.563 2.231 ( 4.156 -3.348 -0.454) 5.356 2.372 ( 1.673 -1.977 -2.213) 3.406 2.440 ( -3.279 3.668 0.013) 4.920 2.514 ( 1.130 -1.976 -1.066) 2.514 2.627 ( 0.077 1.159 -0.071) 1.164 2.776 ( 4.865 -3.290 -0.980) 5.954 2.849 ( 0.754 -4.493 1.259) 4.726 2.922 ( -1.649 -8.690 1.992) 9.067 2.975 ( 1.434 -3.881 2.403) 4.785 3.056 ( 3.185 -3.789 4.497) 6.688 3.129 ( 3.226 1.742 2.085) 4.218 3.212 ( -0.993 -1.132 0.944) 1.777 3.284 ( 5.668 -6.275 2.753) 8.893 3.365 ( 6.176 -3.322 -0.344) 7.021 3.457 ( 5.425 -3.352 -4.522) 7.817 3.550 ( -2.214 0.978 0.996) 2.618 3.622 ( 0.845 -2.419 -3.115) 4.033 3.847 ( 3.628 -4.817 -0.771) 6.080 3.866 ( 6.660 -1.856 0.166) 6.916 3.939 ( 2.525 -6.749 -1.702) 7.404 4.073 ( 0.316 1.848 -2.898) 3.452 4.140 ( -2.983 3.252 2.762) 5.206 4.216 ( -0.006 -4.483 1.115) 4.620 4.287 ( -1.236 0.197 -3.045) 3.292 4.449 ( -1.340 0.725 -1.224) 1.954 4.536 ( 0.276 3.196 1.385) 3.494 4.647 ( -9.325 2.462 -0.909) 9.688 4.778 ( -0.649 4.406 3.552) 5.697 4.994 ( -2.869 -1.528 0.731) 3.332 5.099 ( -1.904 3.543 0.644) 4.074 5.190 ( -1.944 2.499 1.445) 3.480 5.270 ( -4.695 8.045 0.768) 9.346 5.428 ( -2.726 9.903 -2.920) 10.678 5.491 ( -2.081 4.711 -2.983) 5.952 5.657 ( -1.469 0.449 -0.355) 1.576 5.993 ( 0.842 -0.867 2.265) 2.567 6.181 ( 3.742 -6.056 -3.368) 7.875 6.231 ( 0.376 0.534 -0.210) 0.686 6.352 ( -0.266 1.376 1.839) 2.312 6.488 ( -1.164 2.480 -1.400) 3.077 6.581 ( 0.178 -3.949 3.426) 5.231 6.653 ( 1.296 0.679 -0.365) 1.508 6.736 ( -3.405 2.948 1.217) 4.665 6.789 ( -1.046 1.808 -0.021) 2.088 6.911 ( -3.002 3.919 -0.246) 4.943 6.996 ( -0.844 0.938 -0.239) 1.284 7.072 ( -1.593 0.951 -0.082) 1.857 7.187 ( -0.355 1.555 -0.513) 1.675 7.292 ( -1.286 1.547 0.261) 2.029 7.430 ( -0.791 4.531 -0.165) 4.602 7.630 ( -1.863 3.247 -0.871) 3.844 7.803 ( -1.102 4.784 0.080) 4.910 7.998 ( -0.042 -0.109 1.695) 1.699 8.496 ( 4.535 -3.613 -0.777) 5.850 8.775 ( -0.526 0.197 -1.468) 1.572 8.909 ( 1.235 -2.452 1.238) 3.012 9.112 ( 5.248 -1.593 0.849) 5.550 9.188 ( 0.096 -5.205 -0.040) 5.206 9.495 ( 1.739 -1.525 -0.119) 2.316 9.579 ( -2.632 -2.203 -0.845) 3.535 9.662 ( -1.082 0.042 -0.846) 1.375 9.861 ( -0.588 2.245 -0.193) 2.329 10.138 ( 1.288 0.895 1.084) 1.906 10.374 ( -3.636 -1.028 -0.469) 3.808 10.680 ( -1.158 0.824 1.942) 2.406 10.812 ( -2.249 1.607 -1.608) 3.198 10.976 ( -0.022 -0.904 0.047) 0.905 11.414 ( -2.826 3.087 0.454) 4.210 11.767 ( -0.164 6.038 -1.470) 6.216 12.666 ( 0.540 -5.342 1.370) 5.541 12.694 ( -1.964 -3.293 -1.616) 4.161 13.127 ( -0.763 -0.586 -2.568) 2.742 13.345 ( 2.338 -3.987 2.130) 5.089 13.623 ( -0.869 -1.138 -0.350) 1.474 13.816 ( 5.152 0.241 -4.980) 7.169 14.304 ( -0.815 16.364 0.344) 16.388 14.625 ( 3.876 4.426 6.663) 8.888 15.452 ( 0.652 0.496 -0.045) 0.821 15.592 ( 0.613 -1.768 0.029) 1.872 16.020 ( -3.327 2.063 -0.477) 3.944 16.322 ( -2.820 -0.114 -1.994) 3.456 16.409 ( 0.677 -0.996 -0.247) 1.229 16.780 ( -0.344 0.849 0.428) 1.011 16.915 ( 1.464 0.891 -0.221) 1.728 17.316 ( 1.194 -5.814 2.001) 6.264 17.500 ( -0.864 -7.463 0.829) 7.558 17.753 ( 2.781 3.933 -0.182) 4.820 18.020 ( -1.062 -0.805 -1.074) 1.712 18.210 ( -1.178 4.112 -0.326) 4.290 18.608 ( 3.338 0.081 0.965) 3.476 ======================= Grid point 73 (26/78) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 1.304 -0.875 -0.634) 1.694 1.745 ( 2.347 0.627 3.061) 3.908 1.944 ( -1.595 4.530 -1.681) 5.088 1.969 ( -0.794 3.816 1.487) 4.172 2.116 ( 4.700 -8.115 0.820) 9.414 2.217 ( -3.727 -0.864 1.258) 4.027 2.297 ( -0.280 -0.711 -0.633) 0.992 2.323 ( 2.174 -2.260 -1.939) 3.687 2.470 ( 3.374 -3.227 -2.067) 5.106 2.546 ( -1.145 -2.378 -0.776) 2.751 2.582 ( -0.360 3.186 2.341) 3.970 2.787 ( -1.302 2.829 -2.389) 3.925 2.854 ( -2.596 -1.052 -1.795) 3.327 2.949 ( 0.217 -1.247 4.779) 4.944 3.054 ( 1.123 2.104 1.514) 2.825 3.110 ( 0.487 -0.500 0.743) 1.019 3.200 ( -1.196 -0.263 0.691) 1.406 3.256 ( 0.556 -0.755 2.806) 2.959 3.311 ( -1.367 2.054 -2.272) 3.355 3.421 ( -3.692 4.934 -3.192) 6.940 3.454 ( -4.279 5.730 -3.589) 8.002 3.548 ( 2.783 -1.304 -1.650) 3.488 3.593 ( 1.161 -0.418 0.076) 1.236 3.879 ( -0.532 -1.963 -0.249) 2.049 3.924 ( 5.058 2.149 0.371) 5.508 4.001 ( -2.122 1.186 0.026) 2.431 4.100 ( 0.620 -0.748 3.676) 3.802 4.153 ( -1.551 2.221 1.890) 3.303 4.253 ( 1.084 -2.822 -2.353) 3.831 4.370 ( 6.489 -5.351 -3.186) 8.994 4.470 ( -6.037 -4.668 7.575) 10.752 4.527 ( -0.219 -2.170 2.396) 3.240 4.563 ( 1.508 -2.167 0.387) 2.668 4.764 ( 0.460 1.573 -2.206) 2.749 4.970 ( 1.469 9.662 -2.572) 10.105 5.009 ( 0.105 -2.588 0.342) 2.613 5.071 ( -1.547 1.599 -0.944) 2.416 5.217 ( 1.630 -0.295 -0.036) 1.657 5.308 ( -1.980 -0.523 -1.974) 2.844 5.399 ( -0.821 0.108 -3.094) 3.203 5.691 ( 1.840 -2.126 1.158) 3.041 6.013 ( -1.387 -1.086 2.149) 2.779 6.163 ( 0.002 3.815 0.582) 3.859 6.297 ( -0.372 -0.139 -2.328) 2.362 6.367 ( 0.012 -4.437 -1.835) 4.802 6.439 ( -0.085 1.793 0.937) 2.025 6.612 ( -3.881 2.230 0.338) 4.489 6.633 ( 2.899 3.221 3.135) 5.349 6.696 ( 0.986 -2.288 1.488) 2.902 6.776 ( -0.510 -2.028 0.409) 2.131 6.887 ( 1.300 -2.164 -2.197) 3.347 6.977 ( -1.085 0.410 0.932) 1.488 7.070 ( 0.741 -0.021 0.918) 1.179 7.148 ( -1.275 1.321 -2.225) 2.885 7.267 ( 0.283 0.468 0.225) 0.592 7.385 ( 0.783 0.326 -0.562) 1.018 7.582 ( 0.230 -0.006 -0.354) 0.422 7.757 ( 0.053 -0.202 0.017) 0.210 8.002 ( 0.247 0.387 1.843) 1.899 8.545 ( -0.640 -0.141 -1.054) 1.241 8.776 ( 0.725 0.347 -0.234) 0.837 8.939 ( -0.225 -0.692 0.461) 0.862 9.161 ( -0.188 0.444 -0.122) 0.497 9.257 ( -0.038 -0.231 0.194) 0.304 9.441 ( -0.727 -0.450 -0.585) 1.035 9.637 ( 0.459 0.060 0.081) 0.470 9.675 ( 1.138 2.872 -1.802) 3.576 9.842 ( 0.057 -4.614 2.087) 5.065 10.122 ( 2.175 2.409 0.824) 3.349 10.353 ( -2.344 0.291 -0.311) 2.382 10.665 ( -2.252 -0.849 1.597) 2.888 10.782 ( 1.646 -0.179 -1.425) 2.185 10.987 ( 0.296 -0.063 0.350) 0.463 11.373 ( -0.147 -0.179 0.081) 0.246 11.711 ( 0.622 0.713 -1.982) 2.196 12.681 ( -0.075 1.292 0.366) 1.345 12.756 ( 0.714 -1.492 -0.827) 1.849 13.109 ( 0.132 0.941 -2.662) 2.826 13.412 ( -3.304 -2.305 2.690) 4.844 13.641 ( 1.783 0.159 -0.322) 1.819 13.823 ( 0.869 0.581 -4.776) 4.889 14.140 ( 0.495 0.283 0.350) 0.669 14.615 ( -1.949 0.188 6.438) 6.729 15.451 ( -0.029 -0.036 -0.089) 0.100 15.614 ( -0.124 -0.138 0.068) 0.197 15.980 ( 0.158 -0.398 -0.858) 0.959 16.307 ( -0.530 -0.369 -2.096) 2.193 16.422 ( -0.033 0.156 -0.198) 0.254 16.782 ( 0.283 -0.782 1.105) 1.383 16.910 ( 0.591 0.622 -0.764) 1.149 17.393 ( -0.073 0.176 3.188) 3.194 17.533 ( 0.114 1.820 1.486) 2.352 17.746 ( -0.313 -0.912 -1.884) 2.117 18.022 ( -0.701 -0.541 -1.570) 1.802 18.157 ( 0.048 -0.210 -0.237) 0.320 18.629 ( 0.835 0.599 1.090) 1.498 ======================= Grid point 74 (27/78) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -4.785 15.006 -0.645) 15.763 1.639 ( -10.984 16.767 -3.386) 20.328 1.763 ( -0.577 3.299 5.307) 6.275 1.868 ( -1.272 2.614 -1.221) 3.154 2.140 ( -1.363 5.199 -1.171) 5.501 2.210 ( -3.331 2.256 -0.949) 4.134 2.294 ( -0.055 3.573 -1.713) 3.963 2.382 ( 1.539 -1.589 -1.932) 2.937 2.450 ( 1.167 3.419 -3.785) 5.232 2.566 ( 0.014 -2.002 -0.975) 2.227 2.659 ( -0.069 -2.330 5.508) 5.981 2.708 ( -3.406 2.035 -0.245) 3.975 2.795 ( -3.610 3.754 0.139) 5.210 2.823 ( -15.971 21.878 4.771) 27.504 2.971 ( -0.691 2.887 2.331) 3.774 3.054 ( -0.550 0.094 4.601) 4.635 3.115 ( -3.927 1.777 1.118) 4.453 3.158 ( -0.456 2.948 -3.178) 4.359 3.233 ( -0.572 1.770 -0.789) 2.020 3.353 ( -4.629 0.668 0.557) 4.710 3.435 ( 0.484 -1.168 -1.121) 1.690 3.563 ( 1.276 0.638 -1.830) 2.320 3.619 ( 1.162 -0.661 -1.615) 2.096 3.807 ( -5.521 9.000 -0.657) 10.579 3.856 ( -5.135 2.783 2.601) 6.394 3.970 ( 1.528 5.543 1.454) 5.930 4.034 ( 2.486 3.818 -0.318) 4.567 4.118 ( -3.135 1.192 -1.824) 3.818 4.265 ( -4.754 2.347 -5.258) 7.467 4.392 ( 1.225 -6.224 -0.351) 6.353 4.528 ( 0.309 0.510 -0.062) 0.599 4.585 ( -0.986 -1.782 1.961) 2.827 4.728 ( 8.040 -9.766 3.777) 13.202 4.809 ( 3.340 -0.723 -2.588) 4.287 4.879 ( 7.546 2.233 2.298) 8.198 5.011 ( 0.677 0.885 0.226) 1.137 5.170 ( 2.768 -6.476 1.276) 7.158 5.292 ( 3.833 -5.759 -1.345) 7.048 5.358 ( -0.113 -6.046 -0.806) 6.101 5.497 ( 2.896 -8.721 -0.647) 9.212 5.725 ( 0.950 0.121 -1.684) 1.937 6.023 ( -0.554 -0.345 1.248) 1.409 6.116 ( 0.245 0.243 -2.107) 2.135 6.237 ( -1.885 3.547 0.365) 4.033 6.378 ( -1.436 1.783 -0.224) 2.300 6.455 ( -3.043 -0.544 0.795) 3.192 6.540 ( 2.363 -0.833 1.390) 2.866 6.652 ( 1.918 -0.798 0.202) 2.087 6.760 ( 0.736 -0.688 0.354) 1.068 6.829 ( 0.272 -2.542 0.204) 2.564 6.947 ( -0.478 -0.859 2.386) 2.581 6.983 ( 3.781 -5.076 -2.049) 6.653 7.078 ( 1.247 -0.290 0.766) 1.492 7.161 ( 2.399 -2.233 -1.576) 3.637 7.284 ( 0.509 -1.974 0.142) 2.044 7.420 ( 1.873 -2.715 0.151) 3.302 7.621 ( 0.896 -2.618 -0.849) 2.894 7.813 ( 1.813 -4.952 0.049) 5.274 8.001 ( 0.331 0.844 1.688) 1.916 8.481 ( -4.400 4.213 -0.804) 6.145 8.759 ( -1.875 0.934 -0.977) 2.312 8.944 ( -0.277 -0.163 0.644) 0.720 9.112 ( -4.557 1.016 0.907) 4.756 9.192 ( 1.063 6.144 0.018) 6.235 9.470 ( -1.911 2.970 -0.254) 3.541 9.585 ( 3.194 0.948 -0.761) 3.417 9.653 ( 1.484 -0.154 -0.621) 1.616 9.948 ( -1.433 -4.651 -0.761) 4.926 10.107 ( 3.578 3.346 1.393) 5.093 10.330 ( 0.535 0.358 -0.215) 0.678 10.681 ( -1.672 -2.428 1.457) 3.288 10.863 ( 6.071 -4.874 -1.456) 7.920 10.982 ( 0.327 1.149 0.061) 1.196 11.408 ( 2.288 -1.851 0.671) 3.018 11.734 ( -0.298 -4.301 -1.615) 4.604 12.634 ( 1.467 5.344 0.694) 5.585 12.743 ( 1.413 3.184 -1.024) 3.631 13.087 ( 0.904 1.349 -1.677) 2.334 13.375 ( -6.216 1.111 1.349) 6.457 13.623 ( 0.584 3.034 -0.443) 3.121 13.817 ( -0.641 -2.576 -5.019) 5.678 14.297 ( 1.375 -14.907 0.504) 14.979 14.628 ( -8.021 -4.900 6.654) 11.517 15.451 ( -0.737 -0.481 -0.037) 0.881 15.595 ( -0.792 1.518 0.027) 1.712 16.017 ( 2.207 -1.079 -0.477) 2.503 16.317 ( 2.921 -1.115 -2.062) 3.745 16.402 ( -0.868 1.288 -0.101) 1.556 16.813 ( -0.179 -2.037 0.303) 2.067 16.905 ( 0.150 0.091 -0.326) 0.370 17.323 ( -0.869 6.910 2.421) 7.373 17.471 ( 0.470 7.029 0.515) 7.064 17.762 ( -2.926 -3.903 -0.156) 4.881 18.019 ( 0.187 -0.197 -1.035) 1.070 18.210 ( 1.050 -3.926 -0.347) 4.079 18.607 ( -2.143 1.394 0.976) 2.737 ======================= Grid point 75 (28/78) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -7.538 21.629 2.927) 23.091 1.161 ( -14.221 20.652 1.179) 25.102 1.708 ( -2.936 1.612 -1.677) 3.746 1.815 ( -0.897 2.083 -3.347) 4.043 1.964 ( -6.330 13.858 2.950) 15.519 2.044 ( -8.107 10.231 -7.387) 14.999 2.088 ( -9.518 22.826 6.899) 25.675 2.210 ( -2.267 7.916 -0.133) 8.235 2.314 ( -4.358 8.366 -4.179) 10.317 2.386 ( -6.043 5.071 1.543) 8.039 2.509 ( -4.601 3.226 0.823) 5.679 2.668 ( 2.064 0.018 1.401) 2.494 2.732 ( -0.619 -1.473 0.963) 1.866 2.826 ( 0.425 -2.142 0.795) 2.323 2.936 ( -1.736 0.082 -1.243) 2.137 2.988 ( -1.795 6.895 -0.022) 7.125 3.045 ( -0.914 3.088 2.759) 4.240 3.123 ( -2.789 2.391 1.114) 3.839 3.185 ( 0.409 2.095 -1.703) 2.731 3.261 ( -3.408 5.248 -2.342) 6.681 3.403 ( -4.195 3.848 0.998) 5.779 3.471 ( -5.240 4.023 -4.283) 7.873 3.584 ( -2.978 6.698 0.938) 7.390 3.701 ( -4.677 5.778 0.646) 7.461 3.746 ( -0.547 -5.315 -1.346) 5.510 3.862 ( 0.966 -1.301 2.390) 2.888 4.018 ( 2.253 0.140 -2.776) 3.578 4.106 ( 3.279 0.256 5.625) 6.516 4.305 ( 1.695 -4.664 -2.430) 5.526 4.447 ( -3.651 -1.112 -4.460) 5.870 4.538 ( 3.203 0.546 1.590) 3.617 4.644 ( 2.031 -3.902 -0.817) 4.474 4.797 ( 3.613 -0.733 -1.952) 4.171 4.926 ( 1.395 -1.097 2.862) 3.367 4.979 ( 7.169 -3.294 4.311) 8.990 5.026 ( 2.089 0.107 2.286) 3.098 5.332 ( 1.770 -7.749 5.042) 9.413 5.404 ( -3.234 -5.071 -2.612) 6.557 5.475 ( 5.778 -4.727 -1.581) 7.631 5.675 ( 3.057 -6.182 -1.584) 7.076 5.727 ( 1.849 -0.962 -1.055) 2.336 6.026 ( 0.705 -0.115 -0.685) 0.990 6.127 ( -0.491 -1.245 -5.689) 5.844 6.180 ( -3.339 1.486 3.729) 5.222 6.297 ( 0.170 2.156 3.524) 4.135 6.475 ( -0.613 -2.989 -1.405) 3.359 6.624 ( 1.043 -1.948 -1.846) 2.879 6.678 ( 0.641 -2.792 1.483) 3.226 6.736 ( 0.599 2.174 0.371) 2.285 6.881 ( 1.307 -2.394 -0.203) 2.735 6.972 ( 2.209 -0.697 0.665) 2.410 7.105 ( 3.302 -0.689 0.924) 3.497 7.147 ( 3.586 -2.174 -0.328) 4.206 7.225 ( 1.984 -5.645 -1.219) 6.107 7.358 ( 2.060 -5.066 0.484) 5.491 7.513 ( 1.154 -5.339 1.556) 5.680 7.671 ( 0.370 -3.280 0.140) 3.304 7.936 ( 1.365 -4.941 -0.054) 5.126 7.984 ( 1.127 1.450 1.016) 2.099 8.336 ( -6.812 4.109 0.038) 7.956 8.671 ( -2.940 6.707 -0.726) 7.359 8.956 ( -0.527 -1.904 0.293) 1.997 9.055 ( -0.615 2.236 0.941) 2.503 9.128 ( 0.084 1.074 -0.106) 1.082 9.336 ( -2.914 6.247 -0.154) 6.895 9.653 ( -0.260 -4.070 -0.750) 4.147 9.669 ( 3.573 0.650 -1.051) 3.780 9.946 ( 0.543 3.777 -3.147) 4.946 10.074 ( 1.741 4.001 1.065) 4.491 10.365 ( 3.895 -1.743 -0.331) 4.280 10.715 ( -1.152 -2.281 1.040) 2.759 10.935 ( 0.589 2.762 -0.989) 2.992 11.021 ( 5.195 -3.107 -6.336) 8.763 11.491 ( 3.118 -4.825 3.355) 6.652 11.863 ( 1.685 -9.703 1.897) 10.030 12.526 ( 1.139 8.371 0.647) 8.473 12.687 ( 4.142 5.921 -0.413) 7.238 13.067 ( -0.839 0.465 -1.369) 1.672 13.294 ( -3.421 1.982 -0.311) 3.966 13.548 ( -4.257 3.209 -0.489) 5.354 13.856 ( -1.273 -4.063 -8.352) 9.375 14.602 ( -3.352 -13.336 8.107) 15.963 14.716 ( -7.374 -18.508 2.250) 20.050 15.452 ( -1.336 -0.710 0.077) 1.515 15.557 ( -0.516 1.884 0.132) 1.958 16.005 ( 1.202 4.803 0.611) 4.989 16.359 ( -0.720 1.408 -0.064) 1.582 16.425 ( 7.113 -4.673 -1.398) 8.625 16.842 ( -2.023 -2.535 -1.025) 3.401 16.907 ( -0.625 -0.374 0.701) 1.011 17.179 ( 0.916 9.682 -0.253) 9.728 17.318 ( -2.148 8.460 1.084) 8.796 17.815 ( -2.119 -4.293 0.842) 4.861 18.024 ( -0.082 -0.526 -0.773) 0.938 18.265 ( -1.375 -0.996 -1.195) 2.076 18.571 ( -3.090 -1.322 2.855) 4.410 ======================= Grid point 76 (29/78) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -10.448 14.605 14.711) 23.214 0.716 ( -9.639 17.225 17.271) 26.228 1.309 ( -18.745 32.471 26.493) 45.909 1.677 ( -1.616 -0.530 -11.166) 11.294 1.752 ( -2.232 2.608 -9.752) 10.339 1.812 ( -1.167 6.052 0.075) 6.164 1.888 ( -0.148 5.790 -6.097) 8.409 2.087 ( -3.860 4.593 -0.999) 6.082 2.120 ( -2.570 6.607 -2.040) 7.377 2.208 ( -5.024 6.426 -0.613) 8.180 2.432 ( -4.453 1.041 1.300) 4.754 2.691 ( 2.485 1.479 -0.828) 3.008 2.738 ( 0.231 2.117 -0.830) 2.286 2.789 ( -1.446 3.239 -0.212) 3.553 2.853 ( 0.514 4.347 -1.443) 4.609 2.939 ( -0.287 2.799 -2.716) 3.910 2.960 ( -1.166 2.354 -3.071) 4.041 3.011 ( -4.482 4.307 0.135) 6.217 3.116 ( 0.591 2.929 -5.069) 5.884 3.189 ( -3.836 -0.167 -2.315) 4.484 3.249 ( -5.742 3.693 -0.781) 6.872 3.363 ( -2.663 1.068 -1.793) 3.384 3.474 ( 0.118 4.543 1.512) 4.790 3.652 ( 0.407 -1.389 4.561) 4.786 3.859 ( 0.677 0.330 -4.732) 4.791 3.957 ( 1.804 -8.496 7.072) 11.200 4.101 ( 2.245 -4.278 2.338) 5.367 4.159 ( 3.852 -1.562 7.375) 8.466 4.334 ( -2.117 -0.149 -1.744) 2.747 4.450 ( 1.807 -2.185 -2.311) 3.658 4.568 ( 2.360 -0.201 6.214) 6.650 4.716 ( 0.689 -0.929 -1.170) 1.645 4.824 ( 1.036 -0.920 -1.417) 1.982 4.948 ( 0.309 0.086 2.729) 2.748 5.021 ( -3.128 -1.108 -0.104) 3.320 5.169 ( 12.766 -5.215 4.903) 14.636 5.369 ( -4.008 -1.534 -5.228) 6.764 5.535 ( 2.876 -0.049 -1.147) 3.097 5.560 ( 0.155 -7.812 5.909) 9.797 5.748 ( 1.103 -3.449 -2.338) 4.310 5.809 ( 2.203 -3.138 -0.741) 3.905 5.986 ( -4.059 4.811 8.628) 10.681 6.123 ( -0.807 -1.707 -1.783) 2.597 6.174 ( -1.145 -4.478 -5.547) 7.220 6.323 ( 3.201 1.310 -3.423) 4.866 6.508 ( -1.042 -3.093 1.151) 3.461 6.632 ( -1.639 -0.598 -1.204) 2.120 6.693 ( 2.865 3.109 3.546) 5.518 6.777 ( 0.899 -3.651 -0.521) 3.796 6.931 ( 0.686 -1.793 -0.357) 1.952 6.979 ( 2.539 3.685 -2.737) 5.246 7.095 ( -2.635 2.237 -6.239) 7.133 7.173 ( 2.836 -0.399 3.832) 4.784 7.360 ( 1.577 -4.213 -0.211) 4.503 7.505 ( 3.842 -5.991 3.900) 8.115 7.625 ( 2.056 -7.314 2.315) 7.942 7.789 ( 3.077 -7.102 5.466) 9.475 7.907 ( -0.242 2.268 2.674) 3.514 8.074 ( 3.351 -4.224 -0.756) 5.445 8.244 ( -5.527 -0.751 1.696) 5.830 8.496 ( -0.942 9.129 0.949) 9.226 8.993 ( -1.837 -2.841 -0.579) 3.433 9.048 ( -0.036 -1.622 0.015) 1.622 9.132 ( 0.686 -0.373 -0.374) 0.866 9.214 ( -2.480 4.386 -0.195) 5.043 9.676 ( 3.244 2.015 -1.714) 4.185 9.708 ( 2.185 1.800 -1.984) 3.457 9.817 ( 0.879 6.904 -5.135) 8.648 10.013 ( -2.575 2.567 -1.310) 3.864 10.434 ( 7.722 2.256 -1.331) 8.155 10.734 ( -0.327 0.491 0.290) 0.658 10.843 ( -7.653 4.549 -7.387) 11.569 10.987 ( -0.869 4.459 -8.476) 9.617 11.669 ( 3.777 -8.861 3.284) 10.177 12.101 ( 5.610 -9.280 6.146) 12.465 12.395 ( 0.985 6.416 3.856) 7.550 12.611 ( 7.717 9.349 -1.018) 12.165 13.052 ( -3.978 -2.741 -1.851) 5.173 13.242 ( -0.616 2.017 -1.893) 2.834 13.420 ( -5.059 6.032 -1.478) 8.010 13.778 ( -12.896 3.010 -14.043) 19.302 14.875 ( -7.929 -27.117 16.682) 32.810 15.102 ( 1.402 -22.808 -0.942) 22.871 15.450 ( -1.143 -0.555 0.126) 1.277 15.525 ( -0.180 1.378 0.196) 1.404 15.887 ( 5.222 12.486 3.548) 13.991 16.327 ( -0.642 1.001 0.023) 1.189 16.593 ( 7.752 -5.041 1.297) 9.337 16.851 ( -3.884 -1.544 -0.800) 4.256 16.900 ( -0.391 0.864 0.458) 1.054 17.023 ( 1.127 7.208 -1.242) 7.401 17.161 ( -3.383 6.307 -1.645) 7.343 17.860 ( -3.162 -3.101 0.601) 4.469 18.023 ( -0.286 0.335 -0.916) 1.017 18.154 ( -5.154 7.822 -4.407) 10.352 18.693 ( 0.011 -12.907 8.926) 15.693 ======================= Grid point 78 (30/78) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 9.901 0.000 21.954) 24.083 0.952 ( 13.568 0.000 23.243) 26.913 1.499 ( 6.923 0.000 -17.501) 18.821 1.596 ( 31.195 0.000 24.698) 39.788 1.624 ( 5.822 0.000 -16.056) 17.079 1.797 ( 3.086 0.000 -1.205) 3.313 1.951 ( 6.315 0.000 -1.446) 6.479 2.023 ( 0.157 0.000 -1.790) 1.797 2.041 ( 10.477 0.000 2.255) 10.717 2.210 ( 7.531 0.000 0.212) 7.534 2.444 ( 8.422 0.000 -10.476) 13.442 2.644 ( -1.320 -0.000 1.767) 2.205 2.725 ( 4.862 0.000 -11.911) 12.865 2.768 ( -0.019 -0.000 -0.410) 0.410 2.852 ( 4.240 0.000 -0.243) 4.246 2.887 ( -0.167 -0.000 1.542) 1.551 2.913 ( 4.059 0.000 -3.309) 5.237 2.969 ( 3.475 0.000 -0.190) 3.480 3.129 ( 2.663 0.000 -0.597) 2.729 3.217 ( 6.547 0.000 1.446) 6.705 3.267 ( 9.106 0.000 -1.032) 9.164 3.377 ( 0.426 0.000 -1.040) 1.124 3.497 ( 2.984 0.000 4.075) 5.051 3.734 ( -1.189 -0.000 1.719) 2.090 3.782 ( 0.717 0.000 -6.871) 6.908 3.977 ( -7.423 -0.000 3.819) 8.348 4.107 ( -3.153 -0.000 -1.399) 3.449 4.300 ( -4.055 -0.000 11.688) 12.372 4.349 ( -3.764 -0.000 1.974) 4.250 4.441 ( -1.822 -0.000 0.570) 1.909 4.683 ( -2.916 -0.000 4.604) 5.450 4.683 ( 0.162 0.000 -3.465) 3.468 4.798 ( -4.615 -0.000 2.654) 5.324 4.847 ( 0.071 0.000 -4.584) 4.584 4.891 ( -5.603 -0.000 2.418) 6.103 5.250 ( -3.422 -0.000 1.176) 3.618 5.360 ( -2.964 -0.000 -2.378) 3.800 5.474 ( -1.249 -0.000 -3.688) 3.893 5.658 ( -6.902 -0.000 -2.230) 7.254 5.766 ( -1.991 -0.000 2.341) 3.073 5.837 ( -5.076 -0.000 7.555) 9.102 5.960 ( 4.948 0.000 3.154) 5.867 6.107 ( 3.230 0.000 -0.356) 3.249 6.189 ( -4.913 -0.000 -3.748) 6.179 6.283 ( 2.419 0.000 -8.686) 9.017 6.551 ( -2.285 -0.000 3.904) 4.523 6.628 ( 1.374 0.000 1.223) 1.839 6.728 ( -1.830 -0.000 -1.117) 2.144 6.857 ( -4.696 -0.000 -6.051) 7.659 6.883 ( -0.546 -0.000 -0.254) 0.602 6.889 ( 0.998 0.000 3.522) 3.660 6.939 ( -1.658 -0.000 -0.104) 1.661 7.221 ( -0.423 -0.000 -0.126) 0.442 7.377 ( -1.563 -0.000 -0.167) 1.571 7.490 ( -9.530 -0.000 3.835) 10.273 7.660 ( -5.604 -0.000 0.293) 5.611 7.896 ( 7.115 0.000 0.130) 7.116 7.939 ( -9.790 -0.000 2.964) 10.229 8.071 ( -4.051 -0.000 -0.144) 4.053 8.396 ( 1.952 0.000 0.409) 1.995 8.480 ( 4.197 0.000 -1.547) 4.473 9.019 ( -1.102 -0.000 2.514) 2.745 9.111 ( -0.508 -0.000 0.020) 0.508 9.167 ( 5.944 0.000 -3.361) 6.829 9.228 ( 7.687 0.000 0.411) 7.698 9.456 ( -1.380 -0.000 0.445) 1.450 9.689 ( 0.080 0.000 -0.672) 0.676 9.787 ( -2.885 -0.000 -1.450) 3.229 9.961 ( 5.325 0.000 -0.823) 5.388 10.328 ( -1.925 -0.000 0.744) 2.064 10.706 ( 0.969 0.000 -0.247) 1.000 10.751 ( 2.905 0.000 -2.982) 4.163 10.941 ( 0.482 0.000 0.086) 0.490 11.732 ( -6.538 -0.000 1.552) 6.720 12.174 ( 0.398 0.000 0.053) 0.401 12.425 ( -16.758 -0.000 6.699) 18.047 12.458 ( 0.355 0.000 -0.270) 0.446 13.128 ( -0.446 -0.000 0.128) 0.464 13.150 ( 2.873 0.000 -3.341) 4.406 13.473 ( 16.469 0.000 -6.030) 17.538 13.666 ( 11.934 0.000 -2.557) 12.205 14.961 ( -5.868 -0.000 11.451) 12.867 15.438 ( 1.333 0.000 -0.097) 1.337 15.482 ( 1.089 0.000 -0.281) 1.125 15.508 ( -0.415 -0.000 0.102) 0.427 15.850 ( -7.681 -0.000 -7.802) 10.949 16.328 ( 1.262 0.000 0.019) 1.262 16.620 ( -14.696 -0.000 -0.164) 14.697 16.813 ( 1.143 0.000 0.014) 1.143 16.860 ( -1.747 -0.000 -0.655) 1.866 16.981 ( -0.374 -0.000 -0.031) 0.376 17.092 ( 13.880 0.000 -0.117) 13.881 17.977 ( -0.382 -0.000 -0.005) 0.382 17.986 ( 0.000 0.000 -0.667) 0.667 18.218 ( 14.957 0.000 -5.950) 16.097 18.825 ( -4.792 -0.000 3.946) 6.207 ======================= Grid point 79 (31/78) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 13.581 -9.862 9.428) 19.251 1.294 ( 14.500 -10.765 17.333) 25.031 1.529 ( 8.928 -0.850 -9.924) 13.376 1.664 ( 12.113 -2.598 -15.812) 20.088 1.863 ( 3.584 -4.028 -0.421) 5.408 1.964 ( 5.340 -0.165 -3.422) 6.345 2.068 ( 16.082 -7.268 8.031) 19.390 2.150 ( 4.531 -6.809 -0.922) 8.231 2.240 ( 15.729 -8.611 11.155) 21.118 2.340 ( 8.917 -4.921 1.597) 10.309 2.496 ( 7.136 -0.477 -7.104) 10.081 2.700 ( -0.713 -2.708 0.426) 2.832 2.773 ( 5.863 -4.651 -6.613) 9.987 2.799 ( 1.664 -1.122 -0.046) 2.008 2.875 ( -0.719 -2.578 0.580) 2.738 2.918 ( 5.650 0.967 0.029) 5.732 2.980 ( 2.919 -5.653 -2.357) 6.785 3.066 ( 4.441 -4.596 1.754) 6.628 3.196 ( 4.192 -4.143 -3.183) 6.699 3.261 ( 7.589 1.753 -2.719) 8.250 3.345 ( 4.010 2.357 2.313) 5.194 3.421 ( 9.381 -2.932 -0.146) 9.830 3.573 ( 4.403 -1.680 2.236) 5.216 3.709 ( 0.396 -1.155 -2.883) 3.131 3.818 ( -0.399 -3.182 2.512) 4.073 3.921 ( -4.394 1.674 2.338) 5.251 4.028 ( -3.226 1.480 -2.069) 4.109 4.248 ( -4.187 3.250 5.340) 7.524 4.289 ( -2.901 2.095 -0.327) 3.593 4.373 ( -7.400 2.826 -2.314) 8.252 4.588 ( 0.371 5.179 -1.340) 5.363 4.710 ( -2.587 1.061 0.659) 2.873 4.747 ( -2.370 3.096 -0.291) 3.910 4.824 ( -6.793 -1.309 3.084) 7.574 4.875 ( -1.238 -2.378 3.223) 4.192 5.201 ( -2.632 1.793 0.728) 3.267 5.285 ( -3.505 2.954 -1.023) 4.697 5.436 ( -5.783 0.537 -3.162) 6.613 5.583 ( -5.353 1.860 -0.025) 5.667 5.727 ( -3.295 3.405 -0.005) 4.738 5.834 ( -2.673 -0.351 1.233) 2.965 5.888 ( -0.764 2.573 0.231) 2.694 6.081 ( -4.639 2.983 -1.781) 5.795 6.211 ( 7.418 -1.580 4.732) 8.939 6.350 ( 0.622 -5.349 -6.475) 8.422 6.499 ( -0.810 3.378 2.739) 4.424 6.629 ( -0.280 2.603 -0.604) 2.687 6.665 ( -3.757 0.600 1.242) 4.002 6.784 ( -3.784 -0.489 -4.544) 5.933 6.860 ( -3.039 2.396 1.170) 4.043 6.919 ( -1.366 -0.334 0.915) 1.677 6.971 ( -1.192 -4.663 0.683) 4.861 7.203 ( -2.757 1.520 -1.036) 3.315 7.294 ( -3.384 5.386 0.599) 6.389 7.382 ( -5.235 2.778 1.912) 6.227 7.595 ( -2.477 3.104 0.698) 4.032 7.795 ( -5.688 5.396 0.357) 7.848 7.985 ( 2.358 1.867 0.048) 3.008 7.999 ( 1.705 1.142 0.279) 2.071 8.418 ( 5.223 0.591 -0.048) 5.257 8.606 ( 5.397 -7.647 -2.014) 9.574 8.979 ( 1.024 5.308 3.968) 6.706 9.068 ( 1.133 4.127 -0.268) 4.288 9.135 ( 1.691 0.363 0.140) 1.735 9.309 ( 6.928 -2.575 -0.556) 7.412 9.627 ( -3.083 -7.924 -1.380) 8.614 9.703 ( 1.091 -4.391 -0.353) 4.538 9.716 ( -4.902 3.073 -2.342) 6.241 10.035 ( 2.461 -3.965 -0.489) 4.693 10.362 ( -2.584 -3.421 -0.390) 4.305 10.706 ( -1.798 -0.762 0.029) 1.954 10.764 ( 0.425 -0.282 -0.575) 0.768 10.953 ( 0.482 -0.560 -0.370) 0.826 11.601 ( -6.535 6.027 1.395) 8.999 12.065 ( -6.814 8.999 1.708) 11.416 12.397 ( -2.826 -7.686 3.056) 8.741 12.519 ( -2.152 -5.490 -0.013) 5.897 13.109 ( -0.039 0.548 -1.535) 1.631 13.200 ( 0.096 -3.563 0.579) 3.611 13.608 ( 2.546 -1.923 -1.438) 3.500 13.792 ( 14.541 -1.356 -8.862) 17.083 14.880 ( 2.037 9.679 11.378) 15.076 15.129 ( -0.880 23.909 -1.670) 23.983 15.489 ( 1.362 0.922 -0.035) 1.645 15.525 ( 0.415 -1.395 0.238) 1.474 15.913 ( -6.388 -11.053 -3.655) 13.279 16.346 ( 0.396 0.008 -0.031) 0.397 16.425 ( -10.778 3.940 -1.291) 11.548 16.827 ( -1.817 1.185 -0.115) 2.172 16.951 ( -0.296 -10.916 -0.880) 10.955 16.976 ( 0.719 -0.454 0.087) 0.855 17.244 ( 11.323 -2.338 0.716) 11.584 17.913 ( 0.603 4.174 0.658) 4.268 18.010 ( -1.124 -0.850 -0.456) 1.481 18.310 ( 4.062 0.600 -2.566) 4.842 18.741 ( 4.276 6.989 2.713) 8.631 ======================= Grid point 80 (32/78) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 10.912 -7.423 -3.930) 13.770 1.646 ( 10.577 -10.293 7.223) 16.431 1.731 ( 15.868 -7.580 6.042) 18.595 1.823 ( 14.539 -2.574 -7.229) 16.440 1.965 ( 6.813 -2.953 -1.775) 7.635 2.041 ( 1.791 -6.345 -3.559) 7.492 2.225 ( 3.610 -2.144 -1.432) 4.436 2.311 ( 3.414 -6.818 -3.316) 8.315 2.470 ( 3.768 -2.480 2.169) 5.005 2.520 ( 2.314 0.844 -0.442) 2.502 2.638 ( 6.919 -7.250 3.417) 10.588 2.732 ( -0.099 -2.187 3.457) 4.092 2.801 ( -0.405 0.444 -0.242) 0.648 2.853 ( 2.942 1.435 0.581) 3.325 2.941 ( 5.535 -4.748 2.448) 7.692 3.017 ( 4.328 -3.505 0.401) 5.584 3.128 ( 3.441 -5.639 -1.751) 6.834 3.204 ( 5.292 -4.739 1.351) 7.231 3.285 ( 4.886 -1.322 4.209) 6.583 3.342 ( 5.333 -2.475 -5.182) 7.837 3.396 ( 2.969 -5.631 -1.366) 6.511 3.521 ( 1.829 -2.275 -0.267) 2.931 3.627 ( -1.278 2.972 1.090) 3.414 3.773 ( 6.417 -5.345 -0.272) 8.356 3.857 ( 0.247 -1.933 3.968) 4.421 3.967 ( 8.672 -4.046 -0.907) 9.613 4.032 ( 0.424 -3.089 -5.308) 6.156 4.150 ( -4.355 1.869 0.077) 4.740 4.217 ( -2.964 3.688 -2.523) 5.362 4.270 ( -0.550 -0.014 0.774) 0.950 4.474 ( -2.721 5.143 -2.826) 6.469 4.603 ( -6.629 5.196 -0.585) 8.443 4.646 ( -1.451 4.718 1.039) 5.044 4.808 ( -4.671 -1.357 3.391) 5.929 4.907 ( -3.445 -2.312 1.605) 4.449 5.144 ( -1.954 3.805 -0.810) 4.353 5.186 ( -5.373 1.656 2.412) 6.118 5.347 ( -4.747 3.998 0.741) 6.250 5.490 ( -4.374 1.826 0.908) 4.826 5.602 ( -3.186 7.977 -0.123) 8.590 5.667 ( -2.739 5.903 -3.894) 7.584 5.990 ( -1.708 -0.504 2.017) 2.691 6.047 ( 0.893 -8.595 -3.806) 9.442 6.270 ( 2.417 2.334 1.015) 3.510 6.391 ( -1.080 -0.409 0.607) 1.305 6.476 ( -0.342 -1.945 0.113) 1.978 6.542 ( -1.764 3.047 -0.675) 3.585 6.677 ( -1.738 -0.711 1.791) 2.595 6.752 ( -1.979 2.523 0.268) 3.217 6.781 ( -1.357 -0.695 -1.723) 2.301 6.906 ( -2.672 0.732 1.006) 2.947 7.007 ( -2.463 -1.418 1.293) 3.122 7.086 ( -2.090 5.224 -0.470) 5.646 7.214 ( -1.029 2.309 -1.669) 3.029 7.312 ( -1.465 1.900 1.051) 2.619 7.490 ( -4.087 4.867 0.389) 6.368 7.669 ( -3.131 3.985 -0.703) 5.117 7.879 ( -1.545 5.305 -0.113) 5.526 8.063 ( 7.006 1.795 1.094) 7.314 8.482 ( 4.060 -2.091 -1.139) 4.707 8.763 ( 4.173 -3.800 -2.192) 6.054 8.920 ( 1.499 2.728 3.916) 5.003 9.064 ( -1.199 -2.848 0.179) 3.095 9.183 ( 5.017 -1.444 0.559) 5.251 9.443 ( 5.705 -5.436 -1.114) 7.959 9.563 ( -7.218 4.588 -1.305) 8.652 9.642 ( -2.860 -0.605 -1.126) 3.132 9.830 ( 0.862 -5.031 0.919) 5.186 10.124 ( -0.378 -4.603 -1.014) 4.729 10.364 ( 0.907 1.662 -0.409) 1.937 10.687 ( -2.948 1.037 1.471) 3.454 10.769 ( -2.755 -2.118 -0.507) 3.512 10.968 ( 0.865 -0.554 -0.012) 1.027 11.442 ( -5.842 4.709 0.908) 7.558 11.854 ( -4.611 7.492 0.224) 8.800 12.545 ( -0.239 -8.784 0.346) 8.795 12.593 ( -1.520 -5.041 0.441) 5.284 13.100 ( -0.557 -0.426 -1.706) 1.845 13.276 ( -1.193 -4.823 2.139) 5.409 13.604 ( -1.486 0.407 -1.440) 2.109 13.895 ( 9.888 1.098 -7.302) 12.341 14.633 ( -1.930 20.696 0.205) 20.787 14.849 ( 6.120 11.844 7.747) 15.419 15.479 ( 1.000 1.456 0.034) 1.767 15.562 ( 0.573 -2.148 0.169) 2.230 15.985 ( -4.043 -3.280 -1.614) 5.451 16.244 ( -8.402 0.008 -1.413) 8.520 16.398 ( 1.269 -1.183 -0.113) 1.739 16.791 ( -1.258 0.965 0.570) 1.685 16.970 ( 2.385 1.737 -0.684) 3.028 17.158 ( -1.356 -12.047 -0.376) 12.129 17.399 ( 5.600 -4.478 1.418) 7.309 17.851 ( 1.223 4.264 0.950) 4.537 18.003 ( -0.761 -0.120 -0.652) 1.009 18.262 ( -2.688 3.783 -0.251) 4.648 18.716 ( 8.174 4.712 0.478) 9.447 ======================= Grid point 81 (33/78) ======================= q-point: ( 0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 7.856 -2.821 0.181) 8.349 1.839 ( 8.431 1.020 -0.312) 8.498 1.983 ( 5.471 -2.698 3.962) 7.274 2.014 ( 11.040 -4.566 -2.593) 12.225 2.109 ( 10.443 -1.808 2.308) 10.847 2.157 ( 2.312 -4.418 -2.176) 5.440 2.275 ( 2.413 -3.127 -2.350) 4.596 2.373 ( -0.013 4.834 -0.751) 4.893 2.458 ( 3.920 -1.628 -2.927) 5.156 2.547 ( 1.428 2.352 3.762) 4.661 2.667 ( 2.997 3.607 -0.629) 4.731 2.764 ( -3.789 -0.545 0.993) 3.955 2.805 ( -2.570 -2.621 -1.158) 3.849 2.885 ( 0.552 -4.636 2.692) 5.389 3.057 ( -1.578 -4.428 -1.192) 4.849 3.124 ( 4.147 1.248 0.539) 4.364 3.209 ( 0.164 3.938 2.157) 4.493 3.240 ( 1.835 -3.109 4.249) 5.576 3.329 ( 1.067 -1.048 -0.761) 1.678 3.423 ( -2.829 5.364 -0.699) 6.105 3.484 ( 0.322 -2.773 -0.422) 2.824 3.538 ( -0.524 -3.048 -0.617) 3.153 3.579 ( -2.155 0.653 -4.914) 5.406 3.844 ( 0.604 0.186 -1.591) 1.712 3.917 ( -3.353 -1.144 -1.072) 3.701 4.040 ( 4.321 -1.347 0.534) 4.558 4.110 ( 3.540 -2.400 -1.281) 4.464 4.163 ( 2.419 -1.338 1.900) 3.355 4.235 ( 2.560 -3.241 1.667) 4.454 4.320 ( -3.405 -2.066 -1.038) 4.116 4.416 ( 7.004 -1.635 1.625) 7.373 4.475 ( -0.876 0.060 2.635) 2.777 4.579 ( 0.824 1.332 0.397) 1.616 4.788 ( -3.470 0.878 -1.608) 3.924 4.925 ( -2.280 -4.479 -1.214) 5.170 5.046 ( -1.170 1.929 -0.417) 2.295 5.123 ( -3.779 3.692 0.821) 5.347 5.234 ( -2.528 2.422 0.807) 3.593 5.364 ( -1.689 7.920 -0.748) 8.132 5.423 ( -1.465 6.547 -3.455) 7.546 5.653 ( -0.494 -3.569 1.093) 3.765 5.983 ( -1.793 -1.314 3.757) 4.365 6.182 ( -0.100 -3.289 -4.713) 5.748 6.246 ( -1.551 -1.747 -1.432) 2.740 6.349 ( -0.094 3.575 1.469) 3.866 6.499 ( 2.289 0.732 1.162) 2.670 6.554 ( -2.749 -4.049 1.756) 5.200 6.621 ( -4.519 -0.679 -1.114) 4.704 6.710 ( 0.281 1.367 1.009) 1.722 6.801 ( 1.064 2.391 1.193) 2.876 6.852 ( -1.945 0.142 -1.300) 2.344 6.989 ( -2.177 1.561 2.760) 3.846 7.054 ( 1.480 -1.735 -0.375) 2.311 7.166 ( -0.366 1.674 -2.648) 3.154 7.284 ( 0.134 0.941 0.053) 0.952 7.386 ( -3.127 1.573 -0.526) 3.540 7.584 ( -2.589 1.686 -0.148) 3.093 7.791 ( 0.278 3.663 0.009) 3.674 8.087 ( 7.039 3.661 1.215) 8.027 8.533 ( 0.981 -0.822 -0.797) 1.507 8.806 ( 2.269 1.559 -0.591) 2.816 8.929 ( 0.000 -0.803 1.047) 1.319 9.103 ( -4.501 -2.896 -0.071) 5.353 9.260 ( 3.171 -1.728 -0.149) 3.614 9.423 ( -3.278 1.216 0.217) 3.503 9.600 ( 0.642 -3.655 -0.581) 3.756 9.645 ( 1.782 -4.036 -1.151) 4.560 9.874 ( 1.270 1.973 1.266) 2.666 10.165 ( -0.562 -0.894 -1.168) 1.575 10.351 ( 2.728 0.957 1.016) 3.065 10.628 ( -5.170 0.703 2.231) 5.674 10.786 ( 0.995 -1.190 -2.187) 2.681 10.989 ( 1.122 -0.575 0.384) 1.318 11.348 ( -4.054 0.065 0.576) 4.095 11.720 ( -3.333 3.299 -1.296) 4.866 12.645 ( -1.606 -4.311 -0.330) 4.612 12.696 ( 0.966 -5.414 0.053) 5.500 13.100 ( -0.053 -0.730 -1.794) 1.937 13.333 ( -4.270 -3.035 3.107) 6.091 13.610 ( 0.333 -2.918 -0.954) 3.088 13.910 ( 7.031 4.156 -5.707) 9.963 14.291 ( -0.682 15.033 -0.270) 15.051 14.720 ( 0.368 10.025 7.151) 12.320 15.463 ( 0.486 1.139 -0.006) 1.238 15.602 ( 0.168 -1.338 0.177) 1.360 15.971 ( -0.455 -0.531 -1.053) 1.264 16.223 ( -5.241 -4.254 -1.118) 6.842 16.425 ( 0.911 -0.287 -0.085) 0.958 16.777 ( -0.550 -0.123 1.102) 1.238 16.956 ( 2.604 2.223 -1.294) 3.660 17.336 ( -0.137 -8.425 0.771) 8.461 17.489 ( -1.426 -2.632 1.470) 3.335 17.790 ( 0.943 4.479 -0.046) 4.578 18.010 ( 1.283 -0.908 -0.883) 1.802 18.169 ( -2.351 2.745 -0.111) 3.616 18.710 ( 5.332 4.256 0.166) 6.824 ======================= Grid point 82 (34/78) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 1.735 5.396 -2.193) 6.077 1.833 ( 1.350 13.312 -1.140) 13.429 1.892 ( 2.085 6.782 3.172) 7.772 1.997 ( 2.210 12.618 -0.155) 12.811 2.166 ( -1.417 0.706 0.635) 1.705 2.254 ( 4.118 0.308 1.621) 4.436 2.341 ( 6.235 -1.131 -1.784) 6.583 2.392 ( 4.153 0.680 -3.633) 5.560 2.475 ( 1.801 -1.417 -6.556) 6.945 2.564 ( 3.296 0.970 1.718) 3.841 2.627 ( 0.144 -0.045 1.546) 1.554 2.746 ( -0.902 1.782 -0.296) 2.019 2.823 ( 1.170 0.483 2.073) 2.429 2.959 ( -5.676 0.095 2.805) 6.332 3.031 ( -5.695 3.729 4.572) 8.200 3.089 ( -2.529 3.922 -0.008) 4.667 3.120 ( -1.023 -0.745 -0.751) 1.472 3.174 ( -6.753 12.111 3.584) 14.322 3.299 ( -1.841 6.497 -0.047) 6.753 3.324 ( -2.057 -0.070 -0.313) 2.082 3.423 ( 2.270 -0.026 -1.905) 2.964 3.515 ( -3.015 -2.078 -4.556) 5.846 3.595 ( -1.094 -0.892 -0.300) 1.443 3.815 ( -4.972 0.625 -0.864) 5.085 3.951 ( 1.048 1.881 -1.692) 2.738 4.054 ( 1.241 -1.850 1.231) 2.545 4.096 ( -1.878 6.196 3.979) 7.600 4.176 ( 3.939 3.007 0.403) 4.972 4.273 ( -1.781 2.460 -0.522) 3.082 4.306 ( 0.310 -2.988 -1.304) 3.275 4.475 ( -2.518 -3.246 1.625) 4.419 4.580 ( -2.111 3.520 2.809) 4.974 4.675 ( 9.566 -5.744 -1.577) 11.269 4.748 ( 0.628 -6.002 -1.469) 6.211 4.983 ( 1.666 0.165 -2.447) 2.965 5.049 ( 1.950 -0.553 1.629) 2.600 5.122 ( 6.023 -4.375 -0.813) 7.489 5.216 ( -0.242 -3.065 -2.877) 4.211 5.286 ( 0.763 -0.530 1.171) 1.495 5.372 ( -0.727 -4.462 -0.821) 4.595 5.698 ( -1.292 -2.253 -1.481) 2.990 6.017 ( -0.257 -0.378 3.943) 3.970 6.140 ( -2.434 1.628 1.503) 3.291 6.259 ( -1.233 -0.526 -3.138) 3.413 6.332 ( 0.411 -0.917 -1.722) 1.994 6.469 ( -2.636 3.153 1.083) 4.250 6.549 ( 0.118 0.961 2.141) 2.350 6.700 ( 0.830 -5.324 0.464) 5.408 6.717 ( 1.008 0.851 1.706) 2.156 6.764 ( -0.895 -2.111 0.575) 2.364 6.867 ( -0.886 -4.617 -3.750) 6.014 6.960 ( -1.616 -0.135 2.739) 3.183 7.082 ( 0.723 0.153 -0.702) 1.020 7.174 ( 3.783 -1.231 -0.081) 3.979 7.263 ( -0.711 0.760 -0.488) 1.149 7.378 ( -0.939 -2.512 -0.853) 2.815 7.585 ( 0.220 -2.902 -0.432) 2.942 7.766 ( 0.686 -0.707 -0.009) 0.985 8.091 ( 6.544 4.114 1.062) 7.803 8.511 ( -2.387 3.277 -0.317) 4.067 8.758 ( -2.381 2.083 -0.882) 3.284 8.944 ( 0.347 -0.296 0.417) 0.618 9.068 ( -4.502 -0.213 0.244) 4.514 9.277 ( -0.368 1.834 -0.034) 1.871 9.467 ( 3.215 -3.352 0.385) 4.661 9.617 ( -2.274 -1.046 -0.619) 2.578 9.702 ( 2.219 3.863 -1.701) 4.768 9.846 ( -0.896 -1.774 1.354) 2.405 10.159 ( 0.929 0.406 -2.344) 2.554 10.392 ( 5.040 0.797 3.067) 5.953 10.608 ( -3.792 -3.116 2.094) 5.336 10.824 ( 2.925 -2.623 -2.158) 4.483 11.006 ( 1.147 0.402 0.096) 1.220 11.370 ( -0.132 -4.445 0.204) 4.452 11.651 ( -4.419 -0.614 -1.931) 4.861 12.689 ( 0.158 -1.215 0.217) 1.245 12.754 ( -0.050 -0.816 -0.826) 1.162 13.113 ( 1.622 -0.328 -1.427) 2.185 13.317 ( -5.391 -0.003 2.177) 5.814 13.667 ( 0.321 -1.071 0.112) 1.124 13.857 ( 4.348 5.944 -4.000) 8.381 14.148 ( 0.195 -0.820 -0.602) 1.035 14.582 ( -4.948 4.607 6.619) 9.462 15.450 ( -0.028 0.679 -0.005) 0.680 15.606 ( -0.555 0.491 0.132) 0.752 16.016 ( 3.488 -2.283 -0.427) 4.191 16.252 ( -3.082 -4.563 -1.184) 5.633 16.420 ( 0.029 1.246 -0.058) 1.248 16.787 ( -0.449 -1.004 0.786) 1.352 16.938 ( 2.305 2.080 -1.284) 3.360 17.393 ( -1.800 2.223 1.692) 3.324 17.535 ( -0.962 -4.106 0.939) 4.321 17.703 ( -1.535 4.097 -0.463) 4.400 18.033 ( 1.904 0.707 -0.551) 2.105 18.153 ( -0.189 -2.664 -0.185) 2.677 18.667 ( 1.794 4.673 -0.073) 5.006 ======================= Grid point 83 (35/78) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -3.259 18.801 -6.297) 20.094 1.506 ( 3.434 23.769 5.181) 24.569 1.730 ( -4.823 7.506 -0.106) 8.922 1.893 ( 4.314 5.015 -2.381) 7.030 2.070 ( -3.501 6.540 -1.692) 7.609 2.169 ( -0.115 8.992 -3.864) 9.788 2.291 ( 0.595 7.772 -5.612) 9.605 2.393 ( -3.986 5.378 -0.327) 6.702 2.441 ( 1.646 7.716 -3.877) 8.790 2.512 ( -4.706 8.650 4.979) 11.034 2.579 ( -2.015 14.483 2.407) 14.819 2.685 ( -0.968 1.372 1.200) 2.064 2.746 ( 4.937 1.530 2.971) 5.962 2.843 ( 2.718 1.020 6.215) 6.860 2.913 ( -5.106 2.303 -0.981) 5.686 3.006 ( -5.043 -0.353 2.961) 5.858 3.094 ( -1.066 1.462 2.689) 3.242 3.146 ( -1.711 -1.068 -0.409) 2.058 3.192 ( 0.166 4.059 1.525) 4.339 3.322 ( -0.059 2.142 -1.539) 2.638 3.411 ( -3.410 1.255 1.385) 3.888 3.477 ( -1.897 2.317 -1.807) 3.498 3.606 ( 0.182 -4.078 -3.648) 5.475 3.739 ( -0.824 5.483 -0.598) 5.577 3.856 ( 0.629 8.641 -0.201) 8.666 3.952 ( -1.372 13.727 -0.084) 13.795 4.024 ( 1.246 1.197 -4.748) 5.052 4.144 ( 1.600 -1.548 5.922) 6.327 4.239 ( 0.847 -3.304 -0.019) 3.411 4.371 ( -1.437 -1.378 -2.296) 3.039 4.496 ( -1.719 -3.771 -3.104) 5.178 4.598 ( -0.204 -4.396 3.203) 5.443 4.769 ( -1.044 -0.821 -7.094) 7.218 4.897 ( 4.896 -7.298 2.943) 9.268 4.973 ( -0.440 -1.522 2.678) 3.112 5.091 ( 2.284 2.267 0.764) 3.308 5.249 ( 3.951 -6.198 2.373) 7.724 5.306 ( -0.248 -3.365 -0.990) 3.516 5.405 ( 4.073 -9.015 1.007) 9.944 5.537 ( 1.438 -11.063 -0.921) 11.194 5.714 ( -0.313 -1.227 -0.585) 1.395 5.979 ( -3.495 0.146 -2.420) 4.253 6.145 ( 2.385 2.089 -2.681) 4.152 6.217 ( 0.418 2.578 3.052) 4.017 6.342 ( -3.509 0.778 2.236) 4.233 6.397 ( -0.409 -1.497 -0.539) 1.642 6.594 ( 0.710 -3.230 2.103) 3.920 6.663 ( 0.104 2.309 -1.648) 2.839 6.762 ( 0.062 -1.065 0.745) 1.301 6.842 ( 0.334 -3.567 -0.234) 3.590 6.947 ( -1.029 -3.130 2.491) 4.131 7.047 ( 2.299 -9.211 -1.487) 9.609 7.105 ( 1.102 -2.760 -1.033) 3.147 7.201 ( 1.148 0.634 -0.084) 1.314 7.289 ( 0.602 -3.368 0.443) 3.449 7.434 ( -0.209 -4.594 -0.203) 4.604 7.639 ( 1.250 -1.986 0.388) 2.378 7.839 ( 0.595 -6.354 -0.783) 6.430 8.074 ( 4.000 4.573 0.929) 6.146 8.369 ( -5.306 6.317 -0.700) 8.279 8.725 ( 0.267 1.348 1.521) 2.050 8.942 ( -0.299 0.580 -1.041) 1.229 9.046 ( -2.084 -0.622 -0.431) 2.217 9.206 ( -0.033 5.030 -0.614) 5.068 9.460 ( -0.021 9.177 0.817) 9.214 9.574 ( -1.647 -3.071 -0.742) 3.563 9.704 ( 2.994 -0.274 -1.162) 3.223 9.901 ( -2.057 -4.720 -0.363) 5.162 10.150 ( 1.020 1.890 -1.687) 2.731 10.417 ( 4.210 1.843 2.376) 5.174 10.655 ( -1.266 -3.277 1.969) 4.027 10.936 ( 1.937 -6.975 -4.411) 8.477 10.988 ( 0.176 2.347 -0.519) 2.410 11.458 ( 1.747 -3.031 0.721) 3.572 11.690 ( -1.294 -9.572 0.480) 9.671 12.658 ( 0.359 5.530 -0.508) 5.565 12.756 ( 0.583 -0.288 -0.555) 0.855 13.115 ( 2.527 2.968 -1.154) 4.065 13.257 ( -4.411 0.601 0.934) 4.548 13.625 ( -0.165 5.540 0.457) 5.561 13.796 ( 0.273 1.391 -3.480) 3.758 14.315 ( 0.341 -16.256 -0.251) 16.261 14.517 ( -5.755 -0.925 6.674) 8.861 15.439 ( -0.360 0.230 0.046) 0.430 15.583 ( -0.354 1.500 0.028) 1.542 16.067 ( 1.810 0.501 1.315) 2.293 16.343 ( 1.423 -7.376 -1.609) 7.682 16.388 ( -0.364 1.667 0.030) 1.706 16.802 ( -0.783 -0.996 0.210) 1.285 16.917 ( 0.665 1.719 -0.826) 2.020 17.302 ( -2.144 5.169 0.809) 5.655 17.484 ( 1.042 9.687 0.202) 9.745 17.710 ( -1.904 -5.704 0.891) 6.079 18.029 ( 0.941 0.821 -0.198) 1.264 18.215 ( -0.100 -3.275 -0.208) 3.283 18.592 ( -0.370 4.008 0.122) 4.027 ======================= Grid point 84 (36/78) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 2.519 22.983 2.507) 23.256 1.142 ( 4.297 23.999 12.928) 27.596 1.585 ( -2.455 2.752 -10.245) 10.888 1.803 ( -0.665 9.267 -8.018) 12.272 1.884 ( -1.442 16.451 4.877) 17.219 1.941 ( 2.041 14.103 4.454) 14.930 2.033 ( -0.989 13.895 -0.217) 13.932 2.113 ( -4.878 8.666 -0.796) 9.976 2.262 ( 0.527 7.789 -1.398) 7.931 2.326 ( 0.992 9.458 -1.492) 9.626 2.476 ( 0.318 5.435 1.557) 5.662 2.698 ( 0.298 -0.329 -1.562) 1.624 2.763 ( 0.041 0.318 1.959) 1.985 2.852 ( 3.295 1.546 0.205) 3.645 2.896 ( -2.293 0.319 -1.681) 2.861 2.965 ( 0.249 2.463 2.322) 3.394 3.031 ( -1.270 5.030 1.468) 5.392 3.109 ( 1.331 7.365 0.164) 7.486 3.137 ( -1.836 -0.094 -1.888) 2.635 3.213 ( 1.294 4.424 -6.041) 7.598 3.320 ( -0.079 7.093 -1.179) 7.191 3.396 ( -0.783 7.828 -3.538) 8.626 3.562 ( -0.999 7.244 0.403) 7.324 3.678 ( 2.825 0.964 1.855) 3.514 3.787 ( 0.527 -8.997 4.730) 10.179 3.869 ( -1.171 -0.113 1.803) 2.153 4.093 ( 3.060 -1.624 0.936) 3.588 4.198 ( 1.674 -1.597 5.907) 6.344 4.292 ( -2.233 -0.267 -4.428) 4.966 4.350 ( 0.091 -4.425 -3.649) 5.736 4.554 ( -1.625 -5.058 -3.317) 6.263 4.677 ( 1.329 -2.785 1.330) 3.360 4.778 ( -3.047 -3.835 -1.990) 5.286 4.939 ( -1.371 1.221 2.587) 3.172 5.024 ( -1.361 1.950 -1.680) 2.912 5.141 ( 0.540 -6.461 7.695) 10.062 5.302 ( -2.340 -1.585 -0.712) 2.915 5.451 ( 4.296 -7.957 5.933) 10.816 5.585 ( 3.859 -4.709 0.068) 6.089 5.678 ( -0.372 -4.143 -2.210) 4.710 5.745 ( 0.212 -3.350 -0.506) 3.395 5.958 ( -4.189 -2.712 -6.683) 8.341 6.090 ( -0.224 2.884 0.505) 2.936 6.170 ( 0.404 2.368 1.895) 3.059 6.368 ( 2.666 -1.616 3.532) 4.711 6.445 ( 0.604 -2.176 -2.078) 3.069 6.590 ( -1.786 -0.347 -2.190) 2.847 6.700 ( -1.175 -3.368 0.175) 3.571 6.783 ( 2.794 0.142 3.119) 4.190 6.881 ( -1.259 -2.521 -0.424) 2.849 6.999 ( 0.029 -1.525 -0.276) 1.550 7.084 ( -2.697 0.814 -2.877) 4.026 7.218 ( 2.113 0.040 1.887) 2.833 7.256 ( -0.371 -8.313 0.066) 8.322 7.381 ( -0.654 -7.968 0.382) 8.004 7.526 ( 0.158 -5.490 0.623) 5.528 7.710 ( 1.508 -5.116 2.615) 5.940 7.936 ( -0.817 -2.050 -0.197) 2.215 8.026 ( -0.473 0.366 0.059) 0.601 8.254 ( 1.064 3.226 0.708) 3.470 8.673 ( 2.598 8.078 2.872) 8.958 8.917 ( -2.697 -1.112 -3.705) 4.715 9.031 ( -1.013 -0.313 -0.765) 1.307 9.143 ( 0.040 1.587 -0.091) 1.590 9.309 ( 0.355 7.346 0.645) 7.383 9.627 ( 0.044 -3.552 -0.879) 3.659 9.724 ( 1.244 -0.544 -1.097) 1.746 9.922 ( -0.943 2.043 -2.482) 3.350 10.077 ( -0.281 5.663 -1.429) 5.847 10.463 ( 2.417 -2.470 0.612) 3.509 10.693 ( -1.509 -1.876 0.926) 2.580 10.906 ( -1.729 5.489 -3.780) 6.885 10.999 ( -0.478 -0.188 -7.231) 7.249 11.545 ( -0.257 -6.667 2.119) 7.000 11.946 ( 2.965 -14.813 4.894) 15.880 12.527 ( -0.570 7.993 -0.533) 8.031 12.750 ( -0.219 2.110 -0.472) 2.174 13.058 ( 3.092 4.072 -2.190) 5.562 13.235 ( -1.323 -0.225 -0.038) 1.343 13.517 ( 1.506 6.088 0.797) 6.321 13.747 ( -2.172 3.883 -6.584) 7.947 14.565 ( -2.141 -9.367 10.960) 14.575 14.687 ( 0.111 -23.405 -0.168) 23.406 15.437 ( 0.027 -0.284 0.150) 0.322 15.551 ( -0.128 1.734 0.120) 1.743 16.056 ( 1.604 2.977 3.116) 4.598 16.349 ( -0.052 1.735 -0.029) 1.736 16.512 ( 1.047 -8.953 -0.586) 9.033 16.806 ( -0.592 -0.503 -0.053) 0.779 16.891 ( -0.701 0.558 -0.341) 0.958 17.185 ( -0.088 6.930 -0.321) 6.938 17.290 ( -0.553 12.307 -0.009) 12.319 17.795 ( -0.125 -4.379 0.933) 4.479 18.026 ( 0.623 0.243 -0.399) 0.779 18.225 ( 0.194 2.514 -1.781) 3.087 18.569 ( -0.591 -2.915 3.661) 4.717 ======================= Grid point 87 (37/78) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 14.797 0.000 8.450) 17.040 1.392 ( 15.153 0.000 16.722) 22.566 1.619 ( 14.844 0.000 -5.602) 15.866 1.679 ( 8.195 0.000 -10.248) 13.122 1.866 ( 5.715 0.000 -4.069) 7.015 2.042 ( 2.836 0.000 -1.907) 3.418 2.074 ( 8.796 0.000 -6.207) 10.766 2.222 ( 9.741 0.000 2.165) 9.978 2.357 ( 5.639 0.000 -0.461) 5.658 2.414 ( 17.068 0.000 11.856) 20.782 2.610 ( 19.530 0.000 -4.972) 20.153 2.614 ( -2.961 -0.000 -0.121) 2.964 2.751 ( -0.347 -0.000 -0.621) 0.712 2.824 ( 13.505 0.000 -7.129) 15.271 2.879 ( -0.662 -0.000 1.759) 1.880 2.927 ( 2.713 0.000 2.491) 3.683 3.068 ( 11.162 0.000 -0.175) 11.164 3.071 ( 5.791 0.000 0.254) 5.796 3.183 ( 1.915 0.000 -0.821) 2.083 3.383 ( 8.691 0.000 -0.566) 8.710 3.417 ( 4.958 0.000 -1.108) 5.080 3.500 ( 13.350 0.000 -0.447) 13.358 3.617 ( 6.165 0.000 3.535) 7.107 3.687 ( -1.614 -0.000 -1.173) 1.995 3.778 ( 3.613 0.000 -4.807) 6.013 3.892 ( -5.096 -0.000 5.736) 7.673 3.999 ( -5.183 -0.000 -1.411) 5.372 4.234 ( -7.094 -0.000 -6.701) 9.759 4.273 ( -6.130 -0.000 10.650) 12.288 4.306 ( -7.818 -0.000 2.965) 8.362 4.626 ( -6.563 -0.000 -0.393) 6.575 4.664 ( 0.496 0.000 -3.956) 3.987 4.738 ( -5.352 -0.000 1.789) 5.643 4.801 ( -1.407 -0.000 -4.819) 5.020 4.837 ( -2.433 -0.000 5.564) 6.072 5.170 ( -6.401 -0.000 0.749) 6.444 5.273 ( -3.089 -0.000 -2.543) 4.001 5.399 ( -3.567 -0.000 -3.558) 5.038 5.541 ( -3.096 -0.000 -1.829) 3.595 5.717 ( -3.665 -0.000 0.447) 3.692 5.790 ( -5.155 -0.000 9.628) 10.921 5.858 ( -10.143 -0.000 -0.476) 10.154 6.073 ( -2.707 -0.000 -2.004) 3.368 6.262 ( 1.546 0.000 -9.016) 9.147 6.334 ( 9.817 0.000 6.506) 11.777 6.531 ( -2.217 -0.000 4.168) 4.721 6.593 ( -7.504 -0.000 -4.339) 8.668 6.639 ( -3.112 -0.000 2.061) 3.733 6.743 ( 0.365 0.000 -3.433) 3.452 6.861 ( -1.697 -0.000 -0.082) 1.699 6.902 ( -1.536 -0.000 -0.195) 1.548 6.926 ( -1.144 -0.000 1.776) 2.113 7.187 ( -1.821 -0.000 -1.681) 2.478 7.331 ( -6.054 -0.000 1.972) 6.367 7.343 ( -1.637 -0.000 0.028) 1.637 7.596 ( -3.990 -0.000 1.759) 4.361 7.773 ( -7.049 -0.000 0.127) 7.050 8.005 ( -1.980 -0.000 -0.808) 2.138 8.063 ( 8.167 0.000 -0.022) 8.167 8.473 ( 6.059 0.000 0.197) 6.063 8.616 ( 9.652 0.000 -1.903) 9.838 9.010 ( -0.728 -0.000 1.133) 1.347 9.101 ( -0.372 -0.000 0.011) 0.372 9.258 ( 4.081 0.000 1.016) 4.206 9.407 ( 9.095 0.000 -0.746) 9.126 9.423 ( -2.323 -0.000 0.597) 2.398 9.677 ( -0.750 -0.000 -1.108) 1.338 9.683 ( -6.513 -0.000 -1.228) 6.628 10.021 ( 0.677 0.000 -1.498) 1.644 10.288 ( -2.196 -0.000 0.460) 2.244 10.680 ( -1.617 -0.000 0.352) 1.655 10.776 ( -0.357 -0.000 0.247) 0.434 10.954 ( 0.663 0.000 0.047) 0.664 11.579 ( -8.988 -0.000 1.047) 9.049 12.179 ( 0.161 0.000 -0.315) 0.354 12.203 ( -9.339 -0.000 4.361) 10.307 12.472 ( 0.842 0.000 0.238) 0.875 13.117 ( -0.673 -0.000 0.013) 0.673 13.157 ( -0.717 -0.000 1.192) 1.391 13.602 ( -0.187 -0.000 -0.884) 0.904 13.902 ( 14.487 0.000 -9.270) 17.199 15.035 ( 1.851 0.000 12.416) 12.553 15.447 ( -5.205 -0.000 -2.864) 5.941 15.471 ( 1.742 0.000 -0.102) 1.745 15.498 ( -0.443 -0.000 0.102) 0.454 15.641 ( -3.835 -0.000 -3.122) 4.945 16.335 ( -12.384 -0.000 -2.264) 12.589 16.361 ( 1.891 0.000 0.009) 1.891 16.820 ( -2.169 -0.000 1.496) 2.635 16.841 ( 1.436 0.000 0.100) 1.439 16.971 ( -0.448 -0.000 -0.084) 0.456 17.361 ( 12.537 0.000 -2.287) 12.743 17.967 ( -0.555 -0.000 -0.006) 0.555 17.978 ( -0.524 -0.000 1.082) 1.202 18.329 ( -0.677 -0.000 -2.273) 2.372 18.870 ( 6.662 0.000 0.988) 6.735 ======================= Grid point 88 (38/78) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 14.162 -5.036 1.029) 15.065 1.649 ( 10.382 -5.658 6.989) 13.735 1.773 ( 14.595 -6.008 2.273) 15.946 1.852 ( 10.986 -7.230 -1.267) 13.212 1.950 ( 8.141 -3.472 -3.484) 9.512 2.048 ( 5.604 1.244 -4.124) 7.068 2.179 ( 2.293 -5.529 -5.100) 7.864 2.275 ( 4.873 0.570 -1.677) 5.185 2.444 ( 2.558 -3.648 1.483) 4.696 2.544 ( 3.566 -2.021 0.462) 4.125 2.613 ( -0.652 -2.184 -0.523) 2.338 2.752 ( 6.174 -1.461 1.362) 6.489 2.809 ( 1.329 2.599 1.021) 3.092 2.922 ( 4.479 -1.065 1.508) 4.844 2.967 ( 8.631 0.301 1.362) 8.743 2.995 ( 7.099 -5.748 -0.731) 9.164 3.139 ( 5.541 0.168 -0.684) 5.585 3.190 ( 11.227 -3.123 3.210) 12.087 3.269 ( 6.361 -5.321 -1.762) 8.478 3.399 ( 6.415 3.811 -2.563) 7.889 3.453 ( 7.354 2.837 0.069) 7.882 3.549 ( 3.252 4.279 -0.469) 5.395 3.672 ( 0.487 2.202 1.928) 2.967 3.747 ( 2.952 -3.599 -0.738) 4.713 3.839 ( 3.048 -2.508 2.730) 4.800 3.935 ( 6.904 -5.831 -1.181) 9.114 3.992 ( 0.175 -3.227 -0.255) 3.242 4.114 ( -5.945 0.897 -3.697) 7.058 4.219 ( -4.443 1.352 4.534) 6.490 4.263 ( -3.760 -0.093 3.921) 5.433 4.524 ( -3.655 3.470 -5.367) 7.362 4.618 ( -6.488 4.466 -2.609) 8.298 4.678 ( -4.720 -0.545 -1.672) 5.037 4.722 ( -2.633 1.591 -0.005) 3.076 4.856 ( -4.114 -1.801 1.611) 4.771 5.106 ( -7.825 -0.705 1.001) 7.920 5.245 ( -0.843 3.179 0.522) 3.330 5.307 ( -4.857 -0.185 -1.128) 4.989 5.480 ( -5.178 2.773 1.458) 6.052 5.646 ( -4.773 3.802 -0.014) 6.102 5.711 ( -8.356 2.568 0.006) 8.742 5.884 ( -1.045 -8.552 3.538) 9.314 6.014 ( 0.995 3.777 -1.202) 4.087 6.285 ( -0.091 -3.681 -6.025) 7.061 6.374 ( -0.832 3.700 1.946) 4.263 6.482 ( -2.540 0.644 -0.242) 2.631 6.558 ( -2.087 -0.571 1.484) 2.623 6.636 ( -0.238 0.042 3.454) 3.462 6.744 ( -0.310 0.134 -2.180) 2.206 6.806 ( 0.861 2.558 0.349) 2.721 6.896 ( -1.440 -0.394 -0.020) 1.493 6.948 ( -1.220 -2.693 0.215) 2.965 7.144 ( -1.941 2.482 -1.606) 3.537 7.249 ( -1.207 3.459 0.417) 3.687 7.321 ( -2.411 1.032 0.415) 2.655 7.514 ( -6.617 3.417 0.390) 7.457 7.690 ( -4.542 2.676 0.893) 5.347 7.952 ( -0.218 3.841 -0.828) 3.935 8.152 ( 6.993 -1.159 0.038) 7.089 8.526 ( 6.893 1.853 -0.548) 7.158 8.742 ( 7.930 -3.506 -1.533) 8.805 9.001 ( -0.319 0.986 1.392) 1.735 9.078 ( 0.118 4.957 -0.014) 4.958 9.201 ( 3.304 0.797 2.137) 4.015 9.449 ( 5.043 -0.928 -0.722) 5.178 9.547 ( -5.530 -2.008 -3.175) 6.686 9.573 ( -3.511 0.864 0.377) 3.636 9.738 ( 1.637 -6.882 1.155) 7.168 10.026 ( -2.426 -2.669 -1.858) 4.058 10.338 ( -0.415 -5.596 -0.038) 5.611 10.666 ( -2.091 0.162 0.811) 2.249 10.744 ( -2.199 1.755 0.330) 2.832 10.967 ( 0.837 -0.657 -0.011) 1.064 11.457 ( -7.457 3.908 0.829) 8.459 11.962 ( -4.389 9.980 0.711) 10.925 12.358 ( -1.962 -11.001 -0.004) 11.175 12.512 ( 0.397 -3.390 0.226) 3.420 13.097 ( -0.329 0.817 -0.162) 0.895 13.190 ( -2.088 -3.542 2.998) 5.088 13.588 ( -1.700 0.062 -0.620) 1.811 13.997 ( 11.210 1.166 -7.721) 13.662 14.929 ( -4.071 14.974 0.463) 15.524 15.165 ( 3.809 14.086 6.739) 16.073 15.503 ( 0.365 -0.448 0.146) 0.596 15.540 ( 0.393 -0.734 0.286) 0.881 15.789 ( -3.194 -12.429 -0.752) 12.855 16.181 ( -9.111 2.902 -1.684) 9.709 16.392 ( 1.667 -1.106 -0.065) 2.002 16.794 ( -1.734 0.807 1.654) 2.529 16.946 ( -0.195 -8.934 0.041) 8.936 16.984 ( 0.363 -1.578 -0.185) 1.630 17.454 ( 8.970 0.823 -2.709) 9.406 17.926 ( 0.008 3.019 1.064) 3.201 17.993 ( -0.147 -0.497 0.720) 0.887 18.280 ( -3.946 2.068 -0.704) 4.511 18.895 ( 7.879 4.980 -0.441) 9.331 ======================= Grid point 89 (39/78) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 10.191 -3.516 -1.355) 10.865 1.854 ( 5.749 -6.218 1.334) 8.573 1.993 ( 5.757 -5.968 -1.858) 8.498 2.057 ( 6.948 -0.373 3.433) 7.758 2.120 ( 12.215 -7.032 -4.637) 14.838 2.160 ( 7.986 -6.083 2.022) 10.240 2.252 ( 5.050 -1.772 -4.102) 6.743 2.355 ( 2.611 -5.484 -0.505) 6.095 2.491 ( -2.054 -1.029 -0.189) 2.305 2.595 ( 0.153 -1.117 -1.289) 1.712 2.651 ( -0.452 -2.057 4.374) 4.855 2.749 ( -0.861 3.500 2.608) 4.449 2.837 ( 5.919 0.828 -0.887) 6.042 2.920 ( 2.654 5.730 1.706) 6.541 2.977 ( -0.354 -2.074 -0.034) 2.105 3.142 ( 1.503 -3.032 -0.921) 3.507 3.226 ( 6.166 -2.714 2.852) 7.315 3.297 ( -0.166 2.085 0.980) 2.310 3.360 ( 1.744 3.014 1.057) 3.639 3.424 ( 1.229 -2.780 -2.261) 3.788 3.472 ( 4.225 1.716 1.632) 4.843 3.518 ( -0.035 -0.552 -4.871) 4.902 3.582 ( 3.065 5.775 3.225) 7.290 3.802 ( -4.661 -1.685 -0.588) 4.991 3.899 ( -3.169 0.646 -0.929) 3.365 4.011 ( 8.009 -4.179 -4.998) 10.324 4.089 ( -2.579 -2.224 2.327) 4.125 4.147 ( 0.381 -0.761 -0.936) 1.265 4.230 ( 7.270 -6.416 3.077) 10.173 4.314 ( 1.632 3.736 -3.739) 5.532 4.412 ( 3.998 -2.840 0.428) 4.923 4.529 ( 0.747 -0.857 0.452) 1.223 4.621 ( -2.359 2.722 0.334) 3.618 4.693 ( -6.073 -1.933 0.115) 6.375 4.827 ( -5.711 -2.501 -2.534) 6.730 5.037 ( -5.046 0.333 -0.355) 5.070 5.157 ( -0.200 3.791 1.161) 3.970 5.263 ( -4.268 3.452 1.135) 5.605 5.424 ( -3.050 1.713 1.945) 4.003 5.528 ( -4.551 4.590 0.151) 6.466 5.585 ( -4.340 0.391 0.836) 4.438 5.976 ( 2.047 1.156 0.979) 2.547 6.060 ( 1.508 -8.805 -3.186) 9.484 6.237 ( -4.551 3.720 -2.650) 6.447 6.370 ( -1.151 -3.571 2.068) 4.284 6.463 ( 0.150 0.627 -0.300) 0.712 6.541 ( -4.125 -0.574 1.552) 4.444 6.594 ( -0.015 3.365 0.447) 3.395 6.716 ( -1.154 -0.290 -0.849) 1.462 6.844 ( 3.578 0.587 1.986) 4.134 6.871 ( -1.133 1.848 0.765) 2.298 6.979 ( -0.636 -0.834 -0.440) 1.137 7.076 ( 0.643 2.010 -0.071) 2.111 7.187 ( -0.460 2.683 -1.493) 3.105 7.292 ( -0.260 0.198 -0.128) 0.351 7.380 ( -5.980 3.169 -1.028) 6.845 7.594 ( -4.314 3.294 0.846) 5.493 7.876 ( 0.957 4.864 -0.170) 4.960 8.225 ( 7.231 1.407 -0.019) 7.366 8.550 ( 4.431 1.309 -0.528) 4.650 8.853 ( 4.480 -1.737 -0.651) 4.849 8.932 ( -3.276 4.593 1.177) 5.763 9.034 ( -0.521 -0.732 -0.162) 0.913 9.251 ( -0.607 -0.546 -0.483) 0.949 9.416 ( -1.966 0.369 1.278) 2.373 9.538 ( -2.994 -2.360 -1.226) 4.005 9.613 ( 5.764 -2.793 -1.029) 6.488 9.881 ( 2.635 -4.117 2.471) 5.477 10.059 ( -3.624 -5.710 -2.952) 7.379 10.415 ( 2.150 -0.806 0.738) 2.412 10.602 ( -5.314 2.572 1.362) 6.058 10.741 ( 0.411 -3.341 -1.459) 3.668 10.991 ( 1.242 -0.850 0.078) 1.507 11.325 ( -5.708 3.251 1.009) 6.646 11.773 ( -3.334 7.012 -0.845) 7.810 12.518 ( -1.132 -8.576 -0.846) 8.692 12.595 ( 0.238 -5.707 -0.335) 5.721 13.088 ( 0.002 -0.100 -0.301) 0.318 13.246 ( -2.873 -3.918 4.514) 6.632 13.577 ( -0.092 -0.606 -0.448) 0.759 14.029 ( 7.661 3.195 -6.141) 10.325 14.577 ( -2.436 18.254 -1.139) 18.451 14.985 ( 1.408 14.576 6.605) 16.065 15.495 ( 0.599 1.667 0.170) 1.780 15.573 ( 0.136 -2.248 0.389) 2.286 15.919 ( -1.364 -5.286 -0.293) 5.467 16.092 ( -5.262 -2.280 -0.242) 5.740 16.426 ( 1.242 -0.870 -0.043) 1.517 16.775 ( -0.986 0.352 1.604) 1.915 16.996 ( 0.986 -0.035 -1.138) 1.506 17.137 ( -0.560 -11.697 0.141) 11.712 17.489 ( 2.657 1.344 -1.872) 3.518 17.873 ( 0.163 3.516 1.105) 3.689 18.008 ( 1.654 -0.639 0.534) 1.852 18.193 ( -3.462 2.931 0.038) 4.536 18.862 ( 5.548 6.124 -1.133) 8.341 ======================= Grid point 90 (40/78) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 0.292 2.843 -1.747) 3.349 1.957 ( 2.161 -1.102 1.302) 2.754 2.064 ( 4.409 4.568 -1.543) 6.534 2.152 ( -0.540 -0.826 0.387) 1.060 2.240 ( 6.760 -5.553 -0.683) 8.774 2.279 ( 4.960 9.356 -2.430) 10.865 2.367 ( 3.335 -2.409 -0.406) 4.134 2.425 ( 3.793 -1.554 -5.439) 6.811 2.498 ( 5.116 1.744 2.115) 5.804 2.592 ( 1.121 -1.202 2.073) 2.645 2.676 ( 0.953 -0.382 3.247) 3.405 2.729 ( -4.655 -3.645 1.317) 6.057 2.815 ( 2.973 4.502 -0.217) 5.400 2.911 ( 2.697 -0.777 0.159) 2.811 3.026 ( -1.773 -0.579 2.783) 3.350 3.118 ( -5.138 2.485 -2.501) 6.231 3.158 ( -4.822 7.581 0.433) 8.994 3.257 ( -4.918 3.927 6.072) 8.746 3.322 ( 0.815 1.036 1.951) 2.354 3.411 ( -0.669 1.663 -2.522) 3.094 3.449 ( 1.523 2.363 -0.662) 2.888 3.495 ( 2.521 3.258 -3.891) 5.667 3.594 ( 2.431 -0.500 -0.679) 2.573 3.785 ( -3.845 3.373 -2.416) 5.657 3.855 ( -1.492 -6.530 -0.534) 6.719 4.042 ( -3.829 -0.102 1.830) 4.245 4.133 ( -1.428 -3.259 0.982) 3.691 4.190 ( 1.333 -0.522 2.045) 2.496 4.270 ( 3.557 -2.094 -1.063) 4.262 4.374 ( 6.043 3.574 0.287) 7.027 4.466 ( -2.758 3.786 0.858) 4.762 4.564 ( -3.049 -6.815 -2.549) 7.889 4.665 ( -2.495 -1.601 -3.302) 4.437 4.697 ( 9.134 -2.136 1.728) 9.538 4.896 ( 2.962 -8.089 -0.389) 8.623 5.033 ( -1.432 -3.015 0.346) 3.356 5.112 ( 1.199 0.783 -1.775) 2.281 5.183 ( -1.113 0.974 0.363) 1.523 5.315 ( -2.448 4.616 0.244) 5.231 5.394 ( -2.254 4.891 1.635) 5.628 5.626 ( -0.917 -3.719 -0.822) 3.917 6.031 ( 2.417 -2.912 2.095) 4.325 6.090 ( -4.806 1.517 0.590) 5.074 6.206 ( 0.152 -3.386 -2.625) 4.287 6.385 ( 1.532 2.646 1.339) 3.338 6.457 ( -2.551 -0.070 0.347) 2.575 6.551 ( -1.229 -5.668 -0.578) 5.828 6.608 ( 1.906 -2.521 2.188) 3.844 6.712 ( 0.836 0.839 -0.808) 1.434 6.775 ( -3.804 3.376 -1.102) 5.204 6.852 ( 1.478 3.574 0.956) 3.984 6.943 ( -2.543 -0.279 1.686) 3.064 7.102 ( 0.779 0.858 -0.396) 1.224 7.163 ( 2.212 -1.963 -0.891) 3.089 7.295 ( 0.976 1.439 -0.285) 1.763 7.316 ( -2.280 -1.583 -1.594) 3.201 7.526 ( -2.585 -1.014 -0.211) 2.784 7.806 ( 0.669 3.777 0.185) 3.840 8.243 ( 6.052 4.203 -0.126) 7.369 8.549 ( -0.146 2.777 -0.033) 2.781 8.788 ( -2.043 4.294 -0.804) 4.822 8.928 ( -0.246 -1.968 0.889) 2.173 9.037 ( -0.874 0.297 0.405) 1.008 9.248 ( -2.137 -2.634 -0.045) 3.392 9.454 ( 3.033 -1.438 -0.246) 3.366 9.539 ( -3.402 -3.133 -0.924) 4.716 9.719 ( 3.405 -2.560 -0.737) 4.323 9.911 ( 0.862 3.684 2.137) 4.345 10.125 ( -0.352 -3.838 -3.193) 5.005 10.424 ( 0.871 -0.450 0.527) 1.113 10.545 ( -3.370 -0.792 3.888) 5.206 10.816 ( 3.167 -2.344 -3.033) 4.972 11.017 ( 1.124 -0.386 0.259) 1.217 11.269 ( -3.560 -3.056 0.995) 4.796 11.642 ( -2.517 4.086 -1.613) 5.063 12.625 ( -0.188 -4.913 0.122) 4.918 12.700 ( -0.242 -5.440 -1.313) 5.601 13.101 ( 0.381 -1.303 -0.269) 1.384 13.286 ( -1.695 -1.240 4.381) 4.858 13.615 ( 0.508 -3.409 -0.564) 3.492 13.999 ( 4.810 5.370 -4.979) 8.761 14.273 ( -0.542 13.572 -0.791) 13.606 14.734 ( -2.970 13.871 6.292) 15.518 15.471 ( 0.237 1.519 0.140) 1.543 15.601 ( -0.211 -0.727 0.390) 0.851 15.998 ( 3.500 -3.538 -0.807) 5.042 16.120 ( -4.303 -5.302 0.470) 6.845 16.439 ( 0.476 0.432 -0.035) 0.643 16.772 ( -0.639 -0.320 1.019) 1.244 16.991 ( 1.635 1.546 -1.616) 2.770 17.334 ( -0.046 -10.366 0.112) 10.367 17.449 ( -2.561 1.925 -0.587) 3.257 17.804 ( 0.266 5.261 1.113) 5.384 18.056 ( 3.050 -1.460 0.084) 3.383 18.124 ( -2.097 1.215 0.251) 2.437 18.785 ( 1.915 6.348 -1.306) 6.758 ======================= Grid point 91 (41/78) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -1.826 8.034 -5.452) 9.879 1.884 ( -0.450 11.370 0.036) 11.378 1.951 ( 1.275 16.158 4.400) 16.795 2.046 ( 1.179 9.600 0.631) 9.693 2.118 ( -2.530 3.687 -0.374) 4.487 2.245 ( -4.049 3.862 -3.302) 6.497 2.391 ( 0.253 1.323 -3.946) 4.170 2.461 ( 6.599 2.477 -4.369) 8.293 2.554 ( 1.970 5.276 -2.849) 6.312 2.591 ( -0.402 -1.027 0.142) 1.112 2.653 ( 0.551 7.551 1.729) 7.766 2.753 ( -5.501 -0.693 -3.322) 6.463 2.807 ( 5.303 -2.062 3.555) 6.709 2.865 ( -4.626 3.687 8.138) 10.060 2.974 ( -0.390 -0.259 -0.044) 0.470 3.041 ( -2.069 5.296 2.698) 6.294 3.061 ( -0.225 -2.301 0.886) 2.476 3.197 ( 1.710 6.306 3.592) 7.456 3.276 ( -2.213 6.357 0.332) 6.740 3.340 ( 2.094 2.176 3.315) 4.485 3.412 ( 1.869 0.923 -1.700) 2.690 3.504 ( 3.459 -0.646 -3.418) 4.906 3.594 ( 1.806 3.038 1.779) 3.956 3.733 ( -1.765 -2.270 -6.148) 6.787 3.933 ( -0.637 -2.176 1.369) 2.648 4.053 ( 0.979 6.140 -4.641) 7.759 4.088 ( -1.968 -4.128 2.589) 5.255 4.211 ( -1.595 4.339 4.330) 6.334 4.250 ( -0.758 8.429 0.140) 8.464 4.350 ( 0.078 -3.714 1.289) 3.932 4.447 ( 0.249 -0.710 -0.700) 1.028 4.556 ( -0.419 5.357 2.876) 6.094 4.661 ( -3.270 -7.524 -8.213) 11.609 4.820 ( 3.943 -5.813 -0.307) 7.031 4.977 ( -1.927 2.492 -0.216) 3.157 5.118 ( -1.006 -0.761 -1.902) 2.282 5.161 ( 1.670 -8.250 1.147) 8.495 5.224 ( -0.245 -5.629 -0.839) 5.696 5.302 ( 1.094 -4.426 0.507) 4.587 5.395 ( 2.299 -5.143 1.671) 5.876 5.672 ( 0.554 -2.541 -1.783) 3.153 5.973 ( -3.724 2.924 2.210) 5.225 6.166 ( 1.612 -3.699 -1.568) 4.329 6.240 ( 0.804 -0.644 3.229) 3.389 6.347 ( 1.814 2.893 -1.480) 3.722 6.417 ( -0.787 2.963 0.249) 3.075 6.589 ( 0.641 1.315 2.606) 2.989 6.678 ( -2.284 -1.207 -0.222) 2.593 6.720 ( -1.702 -6.740 0.355) 6.961 6.767 ( 0.285 -0.583 0.785) 1.019 6.835 ( 0.743 -4.931 -2.746) 5.693 6.968 ( 0.677 -2.343 2.391) 3.416 7.075 ( -0.727 0.172 -2.032) 2.165 7.229 ( -0.684 -0.094 0.816) 1.069 7.263 ( 2.129 0.212 0.388) 2.175 7.347 ( -0.634 -4.032 -1.788) 4.456 7.587 ( 0.274 -5.452 -0.362) 5.470 7.771 ( -0.261 -0.155 -0.268) 0.405 8.187 ( -1.280 5.309 0.371) 5.474 8.446 ( 0.007 5.961 -1.417) 6.127 8.763 ( 2.807 0.699 2.634) 3.912 8.941 ( -0.924 0.085 -0.633) 1.123 9.022 ( -0.427 0.168 -0.091) 0.468 9.259 ( -0.297 1.042 -0.654) 1.265 9.491 ( -1.620 -2.527 -1.474) 3.344 9.586 ( 0.881 -1.251 -0.221) 1.546 9.736 ( 1.229 3.099 -0.236) 3.342 9.836 ( -0.800 1.568 1.163) 2.110 10.152 ( 0.115 -1.147 -3.076) 3.285 10.454 ( -1.830 -1.253 1.481) 2.667 10.597 ( 0.915 -4.031 4.820) 6.350 10.849 ( 0.736 -1.592 -3.150) 3.605 11.016 ( -0.464 1.007 -0.228) 1.132 11.371 ( -0.056 -8.079 -0.043) 8.080 11.586 ( 0.990 -0.813 -1.059) 1.662 12.695 ( 0.650 -2.199 0.269) 2.309 12.742 ( -0.777 -0.450 -0.995) 1.340 13.134 ( 0.397 -1.698 -0.132) 1.749 13.283 ( 1.146 2.433 1.839) 3.258 13.662 ( -0.654 -0.641 -0.195) 0.937 13.900 ( 1.737 7.882 -3.276) 8.711 14.139 ( -0.330 -1.550 -1.023) 1.887 14.546 ( -2.358 6.046 6.605) 9.260 15.450 ( 0.023 1.028 0.084) 1.031 15.601 ( 0.006 0.665 0.173) 0.687 16.068 ( -0.134 -1.707 -0.130) 1.717 16.214 ( 1.530 -7.283 -0.221) 7.445 16.421 ( 0.043 1.736 -0.003) 1.737 16.778 ( -0.733 -0.824 0.402) 1.174 16.961 ( 0.376 2.497 -1.509) 2.942 17.359 ( -1.155 3.601 0.140) 3.784 17.517 ( -0.584 -8.061 -0.012) 8.083 17.703 ( 0.569 6.624 1.433) 6.801 18.065 ( 0.865 2.022 0.403) 2.236 18.150 ( 0.108 -3.934 -0.249) 3.943 18.676 ( -0.714 5.861 -1.120) 6.010 ======================= Grid point 92 (42/78) ======================= q-point: (-0.12 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 5.610 13.644 -4.317) 15.371 1.594 ( -0.882 17.401 2.569) 17.611 1.676 ( 2.134 15.668 3.423) 16.179 1.901 ( -4.010 7.084 -5.148) 9.632 2.018 ( -1.008 6.530 -2.635) 7.113 2.113 ( 1.590 6.100 -3.015) 6.988 2.239 ( -1.627 11.481 -4.672) 12.501 2.350 ( 1.887 5.499 -2.133) 6.192 2.468 ( 3.669 7.252 -2.018) 8.374 2.552 ( -3.267 1.848 0.114) 3.755 2.565 ( 3.758 13.175 7.484) 15.611 2.696 ( -1.682 1.191 0.762) 2.198 2.808 ( -1.279 6.658 3.280) 7.532 2.880 ( 1.999 2.771 1.425) 3.702 2.912 ( 4.518 1.497 5.677) 7.408 3.025 ( 2.005 -0.795 2.226) 3.100 3.100 ( -0.200 0.017 1.124) 1.141 3.119 ( 3.746 4.800 1.106) 6.188 3.207 ( -1.148 -0.775 1.601) 2.117 3.299 ( 2.074 6.180 -2.903) 7.135 3.412 ( 1.479 3.328 -2.949) 4.686 3.533 ( 5.183 2.506 -0.561) 5.785 3.599 ( 1.705 -1.278 -0.455) 2.179 3.712 ( 1.970 2.207 -3.520) 4.598 3.870 ( -0.544 6.790 -0.390) 6.823 3.927 ( -1.481 12.772 4.170) 13.517 4.063 ( 3.537 -3.681 -3.746) 6.332 4.182 ( -2.666 -1.327 3.884) 4.894 4.216 ( -0.205 -3.405 -1.754) 3.836 4.363 ( -0.040 2.099 -0.982) 2.318 4.431 ( -0.756 -1.565 -3.197) 3.640 4.579 ( -3.922 -5.941 2.091) 7.420 4.715 ( 0.316 -2.535 -3.916) 4.676 4.901 ( -7.609 -2.162 0.498) 7.926 4.991 ( 2.641 -4.971 0.402) 5.643 5.099 ( -0.735 -0.267 3.208) 3.302 5.230 ( -3.039 -3.412 0.753) 4.631 5.353 ( -1.434 -7.007 2.101) 7.454 5.464 ( 0.985 -10.074 -0.684) 10.145 5.532 ( -1.207 -7.797 -0.428) 7.901 5.710 ( -0.816 -2.482 -2.481) 3.604 5.928 ( 1.449 1.826 0.631) 2.415 6.140 ( 1.351 3.708 -3.437) 5.234 6.258 ( -1.272 3.895 -0.508) 4.129 6.324 ( 1.434 -2.477 3.413) 4.454 6.438 ( 3.785 -2.542 1.544) 4.814 6.589 ( -1.860 0.438 0.820) 2.079 6.653 ( -0.109 1.239 -0.987) 1.588 6.770 ( -0.725 -2.876 1.171) 3.188 6.822 ( -1.759 -3.584 -0.309) 4.005 6.947 ( -0.721 -5.319 1.987) 5.723 7.031 ( -1.937 -2.834 -1.420) 3.715 7.102 ( -0.697 -5.317 -1.168) 5.488 7.200 ( -0.710 -0.855 -0.226) 1.134 7.309 ( -0.030 -1.714 0.893) 1.933 7.430 ( 0.405 -5.626 -0.518) 5.665 7.659 ( -0.261 -2.827 0.513) 2.885 7.825 ( -0.980 -6.258 -0.872) 6.394 8.059 ( -5.250 4.168 0.916) 6.766 8.375 ( 6.125 5.547 -0.586) 8.284 8.794 ( 2.569 0.364 3.153) 4.083 8.894 ( -2.113 3.144 -3.001) 4.833 9.024 ( 1.382 0.055 -0.232) 1.402 9.198 ( -0.232 4.648 -0.523) 4.684 9.459 ( 0.269 6.734 0.742) 6.780 9.579 ( 1.981 -1.506 -0.711) 2.588 9.711 ( -1.512 -0.168 -1.230) 1.957 9.879 ( -0.439 -4.224 -0.437) 4.269 10.139 ( -0.788 1.735 -1.160) 2.231 10.443 ( -2.747 -0.055 1.891) 3.335 10.666 ( 0.383 -1.346 2.572) 2.928 10.886 ( -2.657 -3.531 -4.442) 6.266 10.982 ( -0.228 1.521 -0.468) 1.607 11.456 ( -1.795 -3.731 0.671) 4.194 11.737 ( 3.597 -11.441 0.014) 11.994 12.654 ( 0.157 6.329 -0.472) 6.349 12.746 ( -1.682 -0.368 -0.528) 1.801 13.145 ( 0.922 1.559 -1.778) 2.537 13.253 ( 3.213 2.615 1.501) 4.406 13.625 ( 0.168 3.517 0.291) 3.533 13.786 ( 1.161 3.806 -3.051) 5.014 14.316 ( -0.150 -16.987 -0.270) 16.990 14.517 ( 1.217 -0.972 6.454) 6.640 15.440 ( 0.392 0.222 0.053) 0.454 15.582 ( 0.255 1.597 0.028) 1.617 16.078 ( -1.861 -0.950 1.181) 2.400 16.354 ( 0.291 -5.076 -1.334) 5.257 16.395 ( 0.953 0.148 -0.158) 0.977 16.788 ( -0.638 -1.026 0.185) 1.222 16.911 ( -0.391 1.944 -0.776) 2.130 17.284 ( 0.347 4.897 0.813) 4.976 17.505 ( 0.468 9.612 0.130) 9.624 17.706 ( 0.966 -5.500 0.936) 5.662 18.040 ( -0.093 1.150 -0.187) 1.169 18.215 ( 0.363 -3.102 -0.204) 3.130 18.581 ( -0.464 3.129 0.116) 3.165 ======================= Grid point 96 (43/78) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 11.248 0.000 2.138) 11.449 1.666 ( 3.316 0.000 4.663) 5.722 1.861 ( 12.651 0.000 2.029) 12.813 1.934 ( 14.949 0.000 0.934) 14.978 1.971 ( 6.801 0.000 -4.382) 8.090 2.101 ( 4.022 0.000 -1.282) 4.221 2.118 ( 0.269 0.000 -4.641) 4.649 2.341 ( 4.472 0.000 -3.117) 5.451 2.395 ( -0.723 -0.000 -1.806) 1.946 2.515 ( -5.558 -0.000 -0.597) 5.590 2.607 ( 4.602 0.000 4.264) 6.274 2.748 ( -0.580 -0.000 -0.864) 1.041 2.898 ( 0.888 0.000 1.190) 1.485 2.930 ( 3.118 0.000 0.247) 3.128 3.027 ( 9.176 0.000 0.663) 9.200 3.128 ( 11.903 0.000 -0.097) 11.903 3.168 ( 2.308 0.000 0.008) 2.308 3.221 ( 4.703 0.000 -0.901) 4.788 3.329 ( 10.461 0.000 -1.102) 10.519 3.480 ( 2.757 0.000 1.254) 3.029 3.567 ( 8.101 0.000 -3.147) 8.691 3.680 ( 1.390 0.000 0.202) 1.404 3.730 ( 6.668 0.000 -0.151) 6.670 3.776 ( 10.164 0.000 0.001) 10.164 3.881 ( -0.061 -0.000 4.046) 4.046 3.909 ( 9.190 0.000 0.865) 9.230 3.952 ( 4.889 0.000 2.373) 5.434 4.047 ( -4.128 -0.000 -5.246) 6.675 4.198 ( -7.834 -0.000 9.060) 11.977 4.240 ( -0.800 -0.000 2.201) 2.342 4.430 ( -11.241 -0.000 -3.979) 11.925 4.609 ( -5.271 -0.000 -0.706) 5.318 4.645 ( 0.734 0.000 -6.054) 6.099 4.737 ( -1.465 -0.000 -3.981) 4.241 4.758 ( -10.096 -0.000 0.238) 10.099 5.008 ( -9.177 -0.000 1.665) 9.326 5.189 ( -4.676 -0.000 1.294) 4.852 5.302 ( -3.321 -0.000 -2.191) 3.979 5.481 ( -1.731 -0.000 -2.471) 3.017 5.643 ( -3.313 -0.000 -0.039) 3.313 5.670 ( -7.106 -0.000 0.506) 7.124 5.757 ( -4.537 -0.000 9.695) 10.704 6.087 ( 3.365 0.000 1.779) 3.806 6.231 ( 1.618 0.000 -9.253) 9.394 6.355 ( -7.172 -0.000 -2.021) 7.451 6.475 ( -1.874 -0.000 0.826) 2.048 6.524 ( -1.319 -0.000 4.629) 4.813 6.692 ( 3.707 0.000 3.828) 5.328 6.778 ( 3.490 0.000 -0.431) 3.517 6.820 ( -2.064 -0.000 0.247) 2.079 6.880 ( -0.425 -0.000 -0.736) 0.849 6.907 ( 1.470 0.000 -1.273) 1.945 7.123 ( -3.649 -0.000 -3.301) 4.920 7.285 ( 0.397 0.000 2.421) 2.454 7.316 ( -1.058 -0.000 0.052) 1.059 7.468 ( -8.169 -0.000 -0.803) 8.208 7.676 ( -4.275 -0.000 1.810) 4.642 7.989 ( 0.780 0.000 -0.771) 1.097 8.181 ( 3.488 0.000 -0.287) 3.500 8.643 ( 9.483 0.000 0.084) 9.483 8.795 ( 8.290 0.000 -1.937) 8.514 9.010 ( 0.506 0.000 0.009) 0.506 9.109 ( 1.692 0.000 -0.007) 1.692 9.322 ( -0.030 -0.000 1.268) 1.269 9.358 ( -5.349 -0.000 0.543) 5.377 9.533 ( -6.225 -0.000 -0.781) 6.274 9.555 ( 6.129 0.000 -2.105) 6.480 9.679 ( 2.682 0.000 1.602) 3.124 9.972 ( -4.374 -0.000 -0.612) 4.417 10.255 ( -1.208 -0.000 0.288) 1.242 10.656 ( -0.868 -0.000 -0.605) 1.058 10.745 ( -2.464 -0.000 -0.087) 2.466 10.965 ( 0.410 0.000 -0.101) 0.422 11.426 ( -6.036 -0.000 0.574) 6.063 12.069 ( -5.647 -0.000 -1.467) 5.834 12.180 ( 0.174 0.000 0.048) 0.181 12.488 ( 0.483 0.000 -0.045) 0.485 13.105 ( -0.457 -0.000 0.027) 0.458 13.148 ( -1.708 -0.000 4.738) 5.037 13.575 ( -0.803 -0.000 0.929) 1.228 14.092 ( 9.780 0.000 -7.506) 12.328 15.025 ( -5.497 -0.000 -0.750) 5.548 15.381 ( -1.293 -0.000 4.654) 4.830 15.483 ( -0.273 -0.000 -0.168) 0.320 15.510 ( 1.192 0.000 0.168) 1.204 15.641 ( 0.476 0.000 2.601) 2.644 16.132 ( -5.362 -0.000 0.152) 5.364 16.397 ( 1.435 0.000 0.002) 1.435 16.796 ( -1.646 -0.000 3.070) 3.483 16.865 ( 0.719 0.000 0.230) 0.755 16.964 ( -0.120 -0.000 -0.189) 0.224 17.533 ( 6.790 0.000 -5.868) 8.974 17.957 ( -0.402 -0.000 -0.005) 0.402 17.994 ( 1.031 0.000 2.958) 3.132 18.251 ( -4.412 -0.000 -0.897) 4.503 19.006 ( 5.430 0.000 -1.261) 5.575 ======================= Grid point 97 (44/78) ======================= q-point: ( 0.50 0.38 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 6.341 -3.809 -1.188) 7.492 1.776 ( 1.142 -7.466 1.220) 7.650 1.957 ( 2.798 0.635 -3.799) 4.761 2.067 ( 3.841 -8.460 3.833) 10.051 2.101 ( 2.233 -2.093 -4.682) 5.593 2.132 ( 7.870 -3.077 4.421) 9.537 2.213 ( 5.001 -7.112 -0.437) 8.705 2.339 ( 4.977 1.485 -4.444) 6.835 2.434 ( -0.593 -2.957 -0.450) 3.049 2.497 ( -3.753 -3.298 0.460) 5.017 2.674 ( 1.982 -1.847 3.446) 4.383 2.789 ( -1.189 -4.143 -1.677) 4.625 2.865 ( 1.760 2.492 0.012) 3.051 2.934 ( -1.391 0.043 1.564) 2.094 3.067 ( 3.206 4.290 1.896) 5.682 3.183 ( 4.700 2.070 0.586) 5.169 3.221 ( 2.457 -2.671 2.601) 4.465 3.298 ( 1.385 -2.109 -0.030) 2.524 3.398 ( 3.580 -1.290 -5.159) 6.411 3.463 ( 0.115 4.435 -0.437) 4.458 3.545 ( 4.120 7.261 -0.710) 8.379 3.660 ( 4.051 5.063 0.926) 6.550 3.717 ( -1.026 2.872 -0.849) 3.166 3.779 ( 3.112 6.865 1.772) 7.742 3.899 ( 2.987 0.898 0.535) 3.164 3.990 ( -0.234 -2.715 -0.787) 2.837 4.041 ( -0.485 -0.723 3.018) 3.141 4.132 ( 1.720 -2.608 -0.448) 3.156 4.182 ( 6.632 -6.943 1.703) 9.751 4.326 ( -4.664 -5.763 -2.330) 7.771 4.389 ( 4.225 -6.516 -0.374) 7.775 4.476 ( -2.236 6.921 -5.465) 9.097 4.617 ( -4.021 -0.335 -0.325) 4.048 4.664 ( -3.145 0.147 -1.307) 3.409 4.704 ( -5.707 -1.301 0.741) 5.900 4.976 ( -3.125 -2.344 0.530) 3.942 5.194 ( -4.344 -1.554 -0.091) 4.614 5.251 ( -0.466 0.665 0.244) 0.848 5.433 ( -0.066 2.671 1.535) 3.081 5.522 ( -6.950 3.807 1.836) 8.134 5.594 ( -3.046 3.403 0.706) 4.621 5.885 ( -1.007 -10.680 2.023) 10.917 6.069 ( 2.372 4.251 -1.706) 5.158 6.226 ( -1.865 0.399 -5.149) 5.491 6.316 ( 0.941 -1.768 -0.106) 2.005 6.462 ( -1.452 -0.166 2.104) 2.562 6.528 ( -1.094 0.602 3.633) 3.842 6.667 ( -2.781 4.682 -0.439) 5.463 6.728 ( 2.519 2.795 0.971) 3.886 6.857 ( -1.189 -1.250 0.098) 1.728 6.889 ( 0.666 -0.621 1.478) 1.736 6.975 ( 6.262 -2.641 -1.678) 7.001 7.070 ( -3.474 0.430 -2.683) 4.411 7.258 ( 0.135 4.374 0.552) 4.410 7.299 ( -0.827 0.837 0.152) 1.186 7.370 ( -4.074 2.298 -0.113) 4.679 7.612 ( -3.941 2.846 0.794) 4.926 7.964 ( 1.081 3.564 -0.063) 3.725 8.241 ( 2.038 -3.356 -0.363) 3.943 8.680 ( 6.757 4.982 -0.834) 8.436 8.854 ( 3.065 -0.537 -0.292) 3.125 8.990 ( -1.182 2.711 -0.656) 3.029 9.091 ( 1.364 5.712 0.421) 5.887 9.240 ( -0.284 0.505 -0.649) 0.870 9.375 ( -6.013 -2.815 -0.174) 6.641 9.471 ( -1.322 -0.495 0.378) 1.461 9.633 ( 4.470 -1.718 -0.094) 4.789 9.808 ( 4.776 -7.721 1.258) 9.166 9.934 ( -5.120 -2.143 -0.277) 5.558 10.326 ( -0.712 -7.348 0.060) 7.383 10.633 ( -1.159 2.590 -0.765) 2.939 10.701 ( -1.372 0.333 -0.973) 1.714 10.980 ( 0.435 -1.241 -0.140) 1.322 11.347 ( -3.580 3.441 0.559) 4.997 11.885 ( -2.811 9.194 -1.897) 9.799 12.325 ( -0.775 -10.965 -1.207) 11.059 12.518 ( 0.050 -3.052 -0.349) 3.073 13.093 ( -0.070 0.648 0.131) 0.665 13.180 ( -1.307 -2.886 5.516) 6.361 13.578 ( 0.469 0.047 1.588) 1.656 14.130 ( 6.580 2.303 -6.665) 9.645 14.838 ( -2.647 13.676 -1.090) 13.972 15.241 ( -1.306 11.519 4.385) 12.395 15.512 ( 0.218 -2.114 0.106) 2.128 15.537 ( -0.439 -0.261 0.202) 0.549 15.757 ( -0.985 -9.959 0.896) 10.047 16.079 ( -0.609 2.955 2.577) 3.968 16.419 ( 0.787 -1.005 0.001) 1.276 16.784 ( -0.707 0.772 2.821) 3.009 16.940 ( -0.321 -6.410 0.211) 6.421 16.992 ( 0.423 -3.477 -0.047) 3.503 17.542 ( 2.823 2.097 -6.305) 7.220 17.926 ( -0.378 2.570 0.689) 2.687 18.024 ( 1.672 -0.325 2.508) 3.032 18.196 ( -3.172 1.339 -0.311) 3.457 18.999 ( 2.812 4.583 -1.868) 5.692 ======================= Grid point 98 (45/78) ======================= q-point: (-0.38 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( -0.047 0.209 -2.966) 2.974 1.884 ( -2.652 -5.099 -0.365) 5.759 2.020 ( -2.004 -8.309 0.012) 8.547 2.119 ( -3.821 -2.239 -0.160) 4.432 2.209 ( 0.847 -5.097 -1.772) 5.463 2.305 ( 1.121 -5.208 -3.780) 6.532 2.365 ( 4.161 -2.606 1.140) 5.040 2.396 ( 2.909 -4.654 -1.126) 5.603 2.499 ( 5.129 -2.681 2.874) 6.462 2.536 ( -0.756 -3.665 1.070) 3.892 2.718 ( -2.256 2.783 5.372) 6.457 2.746 ( 1.948 0.814 -3.521) 4.105 2.876 ( -1.096 1.169 0.932) 1.854 2.973 ( 0.541 0.047 2.507) 2.565 3.003 ( 0.596 -0.049 1.898) 1.990 3.183 ( 1.952 7.144 0.222) 7.409 3.201 ( -6.195 3.327 -1.388) 7.168 3.290 ( -2.908 3.651 1.683) 4.962 3.337 ( -1.078 0.456 0.031) 1.171 3.427 ( -0.450 0.816 -1.115) 1.453 3.491 ( 1.133 2.222 -2.391) 3.455 3.566 ( -0.579 4.925 0.945) 5.048 3.637 ( 0.524 3.716 2.727) 4.639 3.754 ( 1.242 -1.792 -1.459) 2.623 3.856 ( -1.691 3.964 1.336) 4.512 3.998 ( -2.027 -0.372 0.000) 2.061 4.080 ( 3.282 -4.415 0.139) 5.503 4.219 ( -4.770 -2.457 -2.657) 5.987 4.266 ( 4.647 3.905 -4.528) 7.573 4.330 ( -2.229 -6.229 -4.110) 7.788 4.434 ( 2.761 -4.348 -1.748) 5.439 4.536 ( -0.627 0.722 0.354) 1.020 4.604 ( -0.123 0.792 0.380) 0.887 4.716 ( 1.978 -5.506 2.341) 6.301 4.774 ( 4.211 -9.213 2.767) 10.501 4.998 ( 0.912 -0.887 -0.553) 1.387 5.116 ( -3.924 2.899 -1.414) 5.079 5.231 ( 0.515 3.144 0.878) 3.305 5.395 ( -1.714 3.444 3.114) 4.950 5.446 ( -1.109 4.511 2.007) 5.060 5.541 ( -0.524 -3.647 0.385) 3.705 6.006 ( 0.565 0.017 -4.330) 4.367 6.080 ( 1.260 -7.052 -0.753) 7.203 6.165 ( 0.625 2.834 0.683) 2.982 6.378 ( 0.440 -2.623 0.371) 2.686 6.447 ( -1.984 0.519 0.496) 2.110 6.521 ( 2.648 1.114 1.876) 3.431 6.589 ( -2.321 0.181 1.426) 2.730 6.713 ( 1.321 1.491 -0.637) 2.092 6.852 ( -0.486 2.424 0.348) 2.497 6.890 ( -1.029 -0.721 0.451) 1.334 6.966 ( -0.531 5.348 -0.486) 5.397 7.096 ( 1.153 -2.139 0.077) 2.431 7.182 ( 1.600 2.548 -1.225) 3.248 7.256 ( -3.135 -0.551 -2.428) 4.003 7.346 ( 2.575 1.861 1.666) 3.587 7.524 ( -1.398 3.052 -0.227) 3.364 7.893 ( 0.276 5.034 0.212) 5.046 8.302 ( -0.201 -1.121 -0.397) 1.206 8.618 ( 0.194 5.049 -0.902) 5.133 8.840 ( -2.942 3.313 0.466) 4.455 8.918 ( 2.063 0.900 -0.878) 2.416 9.056 ( 1.203 0.860 1.029) 1.802 9.209 ( 0.186 1.113 -0.086) 1.132 9.413 ( -2.935 -4.367 -1.088) 5.373 9.490 ( 2.082 -0.828 0.492) 2.294 9.694 ( 0.116 -2.367 -0.365) 2.398 9.921 ( -2.340 -3.078 1.350) 4.096 10.020 ( 3.711 -7.160 -0.751) 8.099 10.423 ( -0.962 -2.249 0.251) 2.459 10.536 ( -1.322 3.483 -0.137) 3.728 10.753 ( 1.467 -5.482 -1.631) 5.905 11.010 ( 0.084 -1.425 0.099) 1.431 11.257 ( -0.886 3.437 1.047) 3.701 11.718 ( -0.825 6.797 -1.675) 7.049 12.503 ( 0.054 -9.675 -0.763) 9.705 12.585 ( -0.420 -4.954 -1.100) 5.092 13.088 ( 0.112 -0.171 -0.087) 0.222 13.252 ( 0.013 -3.650 5.614) 6.696 13.591 ( 1.126 -0.272 0.728) 1.368 14.103 ( 3.193 3.993 -5.476) 7.492 14.546 ( -0.191 16.905 -0.703) 16.921 14.991 ( -3.590 15.349 4.542) 16.405 15.504 ( -0.047 1.760 0.236) 1.776 15.574 ( -0.095 -2.508 0.397) 2.541 15.932 ( 2.462 -8.907 0.477) 9.253 16.042 ( -0.342 1.350 1.150) 1.806 16.439 ( 0.012 -0.700 0.000) 0.700 16.776 ( -0.045 0.673 1.975) 2.087 17.000 ( 0.269 -1.159 -0.972) 1.537 17.136 ( 0.161 -10.952 0.399) 10.960 17.481 ( -0.973 3.385 -4.042) 5.361 17.877 ( -0.373 2.949 1.093) 3.167 18.051 ( 0.615 -0.844 1.204) 1.594 18.149 ( -0.031 2.045 0.378) 2.080 18.904 ( -0.397 6.536 -1.957) 6.835 ======================= Grid point 99 (46/78) ======================= q-point: (-0.25 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -1.658 4.636 -1.536) 5.158 1.926 ( -4.970 -2.936 0.657) 5.809 2.048 ( -7.679 1.125 -2.493) 8.152 2.108 ( -6.398 -2.292 2.585) 7.271 2.223 ( -2.233 2.832 -1.796) 4.029 2.312 ( 0.700 7.843 0.739) 7.909 2.364 ( -1.157 -1.723 -6.605) 6.923 2.489 ( -0.804 -0.630 0.750) 1.267 2.547 ( 4.749 -3.414 -2.598) 6.400 2.613 ( -7.025 0.906 3.150) 7.752 2.676 ( 2.322 -1.406 5.483) 6.118 2.769 ( -0.604 3.954 -1.499) 4.272 2.880 ( 1.683 -0.838 -1.264) 2.265 2.893 ( -5.638 6.783 3.935) 9.658 2.936 ( -0.608 0.363 0.014) 0.708 3.065 ( 2.297 -1.540 0.013) 2.766 3.138 ( 4.611 5.681 2.153) 7.627 3.236 ( -3.429 1.675 0.269) 3.825 3.324 ( -2.026 0.239 1.988) 2.848 3.424 ( 4.366 -0.265 -0.039) 4.374 3.478 ( 1.110 0.206 -2.971) 3.178 3.533 ( 0.546 1.413 0.935) 1.780 3.605 ( -1.406 -1.935 -4.651) 5.230 3.749 ( 2.096 5.942 1.101) 6.397 3.862 ( 1.736 -5.252 -1.175) 5.656 4.008 ( -0.498 -1.850 1.873) 2.680 4.138 ( -0.993 1.950 -0.058) 2.189 4.227 ( 0.834 -2.667 2.019) 3.447 4.269 ( -1.819 -2.306 -0.527) 2.984 4.368 ( -1.193 0.885 1.175) 1.894 4.410 ( -4.146 0.166 -2.656) 4.927 4.536 ( 4.658 3.698 0.208) 5.951 4.651 ( 2.989 -3.720 -3.378) 5.846 4.762 ( -5.177 -1.950 2.255) 5.974 4.970 ( -0.282 -6.479 -0.843) 6.539 5.018 ( -3.945 0.656 -1.273) 4.197 5.061 ( 2.069 -3.349 -1.389) 4.175 5.194 ( 0.806 1.738 0.719) 2.047 5.333 ( 2.701 4.932 0.314) 5.632 5.377 ( 1.141 0.657 1.888) 2.302 5.626 ( 0.912 -3.605 -0.662) 3.777 5.998 ( -0.189 1.272 2.336) 2.666 6.112 ( 1.144 -1.493 -3.275) 3.777 6.246 ( 3.809 -3.090 2.511) 5.510 6.390 ( -1.584 0.394 0.468) 1.698 6.449 ( 1.080 -1.262 -1.112) 1.999 6.566 ( 2.306 -3.518 -0.301) 4.217 6.602 ( -3.625 -2.384 1.589) 4.621 6.674 ( -2.507 2.784 0.000) 3.747 6.771 ( 3.700 4.383 -0.222) 5.740 6.885 ( 1.359 3.778 0.115) 4.016 6.930 ( 0.057 -3.273 1.828) 3.749 7.078 ( -1.588 1.421 -0.836) 2.289 7.216 ( 1.811 -1.073 0.641) 2.201 7.253 ( -1.695 -2.168 -2.257) 3.560 7.326 ( 0.830 1.535 -0.756) 1.902 7.516 ( 2.484 -1.507 -0.263) 2.918 7.808 ( -0.619 4.033 0.196) 4.085 8.226 ( -7.538 4.552 -0.115) 8.807 8.543 ( 1.452 3.307 -0.028) 3.612 8.799 ( 0.671 0.470 -0.741) 1.105 8.943 ( 1.589 -0.375 0.683) 1.770 9.045 ( 0.783 1.303 0.603) 1.635 9.241 ( 2.795 -2.214 -0.068) 3.567 9.427 ( -3.508 -1.873 -0.373) 3.994 9.547 ( 3.193 -2.428 -0.881) 4.107 9.716 ( -3.710 -2.750 -0.594) 4.656 9.934 ( 0.257 3.035 2.509) 3.947 10.107 ( -0.474 -1.551 -3.663) 4.006 10.401 ( -1.117 -0.475 0.822) 1.466 10.560 ( 1.433 -3.382 3.482) 5.061 10.832 ( -0.002 -1.568 -3.015) 3.399 11.012 ( -1.812 -0.021 0.365) 1.849 11.268 ( 2.986 -3.439 0.909) 4.644 11.628 ( 2.342 3.253 -1.455) 4.264 12.638 ( 0.590 -5.038 0.510) 5.098 12.674 ( -0.429 -5.755 -1.624) 5.995 13.103 ( 0.016 -1.445 -0.304) 1.477 13.330 ( 2.612 -1.329 4.389) 5.278 13.619 ( 0.164 -2.105 -0.624) 2.202 14.014 ( -0.175 5.854 -5.342) 7.927 14.261 ( -0.150 13.892 -0.687) 13.909 14.714 ( -2.703 12.660 6.403) 14.443 15.473 ( -0.213 1.542 0.156) 1.564 15.604 ( 0.188 -0.730 0.379) 0.844 16.024 ( -1.620 -0.510 -0.808) 1.881 16.123 ( 5.132 -7.685 0.546) 9.258 16.439 ( -0.475 0.409 -0.032) 0.628 16.771 ( 0.069 0.433 1.072) 1.159 16.990 ( -0.847 1.589 -1.651) 2.443 17.338 ( -0.063 -10.893 0.072) 10.893 17.408 ( -0.164 2.290 -0.562) 2.364 17.812 ( -0.282 4.530 1.053) 4.659 18.077 ( -1.704 -2.006 0.062) 2.633 18.127 ( 2.573 1.858 0.396) 3.199 18.764 ( -2.862 6.381 -1.389) 7.130 ======================= Grid point 100 (47/78) ======================= q-point: (-0.12 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 2.148 6.192 -1.711) 6.774 1.814 ( -6.591 7.274 -1.413) 9.917 1.942 ( -1.827 5.522 4.085) 7.107 2.004 ( -1.877 11.499 0.066) 11.652 2.086 ( -2.416 3.695 -0.768) 4.481 2.225 ( 2.954 3.819 1.308) 5.002 2.337 ( -2.774 3.646 -3.372) 5.689 2.425 ( -8.593 3.974 -2.135) 9.705 2.476 ( -2.720 3.644 -1.953) 4.949 2.550 ( -0.668 2.017 0.093) 2.127 2.623 ( -2.203 -1.730 -2.287) 3.617 2.775 ( 5.403 1.545 0.535) 5.645 2.872 ( 0.777 0.602 1.829) 2.076 2.931 ( -0.656 -5.304 -0.774) 5.400 3.000 ( 2.929 -1.084 4.040) 5.107 3.093 ( 4.654 5.853 2.031) 7.748 3.139 ( -0.843 4.755 3.816) 6.155 3.160 ( 4.126 -2.436 1.457) 5.008 3.349 ( -1.217 -1.968 -0.292) 2.332 3.390 ( 7.887 11.064 2.968) 13.907 3.474 ( 2.453 3.666 -2.139) 4.902 3.522 ( 1.690 -2.057 -3.449) 4.357 3.628 ( -2.036 -4.183 -5.856) 7.479 3.760 ( 8.625 -0.330 1.561) 8.771 3.941 ( -1.597 -0.837 0.167) 1.811 4.011 ( -0.226 5.507 -2.517) 6.059 4.068 ( -0.957 -2.921 1.583) 3.458 4.193 ( -3.740 6.702 0.813) 7.718 4.277 ( 2.893 4.970 6.207) 8.461 4.300 ( -3.092 -1.131 -1.319) 3.547 4.432 ( -1.535 -2.911 -0.380) 3.313 4.542 ( -0.027 0.186 -0.445) 0.483 4.664 ( 4.781 2.047 -1.381) 5.381 4.753 ( -9.830 -3.206 0.230) 10.342 4.967 ( 2.309 -1.436 -1.979) 3.363 5.054 ( -3.241 -5.133 0.121) 6.072 5.145 ( -3.800 -5.242 -0.665) 6.508 5.203 ( -0.927 -2.997 -0.116) 3.140 5.326 ( 0.420 -2.639 0.632) 2.746 5.430 ( 0.917 -4.058 -2.609) 4.911 5.663 ( -0.193 -0.521 -0.569) 0.795 5.989 ( 1.891 1.487 3.659) 4.379 6.160 ( 0.287 -3.190 -1.667) 3.611 6.278 ( 1.857 3.462 -0.047) 3.929 6.363 ( -0.483 1.194 -0.362) 1.338 6.471 ( 3.069 1.007 0.069) 3.230 6.567 ( -1.675 -0.790 0.628) 1.955 6.660 ( -0.754 -1.362 2.589) 3.021 6.681 ( -1.469 -6.268 0.302) 6.445 6.776 ( 0.115 0.249 0.785) 0.832 6.854 ( 2.153 -0.430 -1.436) 2.624 7.005 ( 0.400 -2.365 -0.292) 2.417 7.041 ( -0.201 -0.087 -0.095) 0.239 7.203 ( -2.225 1.368 0.510) 2.661 7.273 ( -0.933 -2.040 -0.392) 2.278 7.358 ( 2.191 -2.848 -1.183) 3.783 7.585 ( -0.163 -3.947 -0.528) 3.985 7.760 ( -0.409 0.091 0.048) 0.421 8.067 ( -7.026 3.692 1.066) 8.008 8.516 ( 4.199 3.455 -0.273) 5.445 8.791 ( -1.536 -0.095 -1.098) 1.891 8.938 ( 0.416 1.885 0.579) 2.015 9.066 ( 5.410 0.442 0.288) 5.436 9.269 ( 0.763 2.552 -0.032) 2.664 9.452 ( -0.828 -3.898 0.341) 4.000 9.613 ( 1.622 -1.475 -0.702) 2.302 9.717 ( -2.527 0.406 -1.856) 3.161 9.832 ( -0.432 4.155 1.619) 4.480 10.118 ( -1.228 -1.897 -1.567) 2.750 10.410 ( -3.013 -0.989 1.810) 3.651 10.654 ( 1.252 -2.632 3.453) 4.519 10.806 ( -1.994 -0.303 -2.961) 3.583 10.995 ( -1.113 0.478 0.113) 1.217 11.371 ( 0.218 -4.115 0.059) 4.121 11.658 ( 5.092 -2.852 -1.775) 6.100 12.699 ( -1.478 -1.998 0.027) 2.485 12.732 ( 1.691 0.084 -0.721) 1.840 13.129 ( -0.266 -1.673 -1.528) 2.281 13.364 ( 4.382 2.903 2.457) 5.802 13.641 ( -1.070 -0.525 -0.249) 1.218 13.874 ( -1.547 6.054 -4.186) 7.521 14.132 ( 0.073 -1.674 -0.025) 1.676 14.578 ( 0.553 3.993 6.373) 7.541 15.451 ( 0.035 0.721 0.008) 0.722 15.608 ( 0.501 0.699 0.141) 0.871 16.018 ( -2.960 -1.728 -0.554) 3.472 16.284 ( 3.726 -4.581 -1.083) 6.004 16.422 ( 0.067 1.055 -0.074) 1.059 16.771 ( -0.113 -0.174 0.736) 0.765 16.932 ( -1.665 1.954 -1.244) 2.853 17.366 ( 0.735 2.475 1.853) 3.178 17.519 ( 0.472 -6.641 0.433) 6.672 17.730 ( 1.617 4.778 -0.050) 5.044 18.061 ( -1.354 1.574 -0.453) 2.125 18.154 ( 0.359 -2.694 -0.306) 2.735 18.638 ( -1.859 4.095 -0.063) 4.498 ======================= Grid point 105 (48/78) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -0.413 -0.000 -0.003) 0.413 1.689 ( -2.725 -0.000 1.950) 3.351 1.972 ( -6.377 -0.000 0.121) 6.378 1.989 ( -5.042 -0.000 -5.639) 7.565 2.057 ( 4.281 0.000 -0.378) 4.297 2.192 ( 4.633 0.000 -0.419) 4.652 2.210 ( 5.371 0.000 4.570) 7.052 2.360 ( -0.597 -0.000 -2.833) 2.895 2.416 ( 4.910 0.000 -3.985) 6.323 2.462 ( 2.062 0.000 2.294) 3.084 2.676 ( -0.217 -0.000 3.350) 3.357 2.705 ( -1.702 -0.000 -3.504) 3.896 2.901 ( -0.847 -0.000 0.389) 0.932 2.920 ( -2.896 -0.000 2.885) 4.088 3.116 ( -0.879 -0.000 2.624) 2.767 3.196 ( 0.579 0.000 0.395) 0.701 3.238 ( -3.570 -0.000 0.707) 3.639 3.313 ( 2.416 0.000 0.159) 2.421 3.394 ( 1.424 0.000 -4.211) 4.445 3.508 ( -0.934 -0.000 -1.009) 1.375 3.629 ( -3.038 -0.000 0.823) 3.148 3.677 ( 1.011 0.000 -2.340) 2.549 3.861 ( 7.338 0.000 0.353) 7.346 3.872 ( -1.528 -0.000 -0.210) 1.543 3.902 ( -0.146 -0.000 0.067) 0.161 4.011 ( -10.789 -0.000 -3.941) 11.486 4.041 ( -3.376 -0.000 10.857) 11.370 4.089 ( 6.127 0.000 -2.979) 6.813 4.095 ( -3.170 -0.000 1.209) 3.393 4.233 ( 2.121 0.000 -1.097) 2.388 4.381 ( 9.509 0.000 0.260) 9.512 4.502 ( -10.003 -0.000 1.611) 10.132 4.564 ( 3.862 0.000 0.963) 3.980 4.636 ( 4.440 0.000 -8.273) 9.389 4.695 ( -0.642 -0.000 -2.591) 2.669 4.925 ( -0.443 -0.000 2.240) 2.284 5.133 ( -0.848 -0.000 1.506) 1.728 5.267 ( 1.131 0.000 -0.922) 1.459 5.447 ( -0.720 -0.000 0.217) 0.752 5.587 ( 0.371 0.000 -3.231) 3.253 5.604 ( 0.010 0.000 -0.440) 0.440 5.743 ( -3.224 -0.000 9.649) 10.174 6.093 ( -2.611 -0.000 -1.324) 2.928 6.211 ( 2.646 0.000 -9.132) 9.507 6.334 ( 3.879 0.000 2.168) 4.444 6.461 ( -0.387 -0.000 2.794) 2.821 6.537 ( -0.818 -0.000 4.892) 4.960 6.694 ( -2.642 -0.000 0.069) 2.643 6.796 ( -0.087 -0.000 0.122) 0.149 6.831 ( 1.162 0.000 1.050) 1.566 6.870 ( -0.005 -0.000 -1.009) 1.009 6.965 ( -0.707 -0.000 -2.909) 2.994 7.074 ( 4.296 0.000 -0.520) 4.328 7.270 ( -4.628 -0.000 -1.230) 4.788 7.305 ( -0.002 -0.000 0.038) 0.038 7.397 ( 2.948 0.000 2.246) 3.706 7.611 ( -1.786 -0.000 0.143) 1.792 8.007 ( 0.681 0.000 0.173) 0.703 8.211 ( -0.030 -0.000 -0.436) 0.437 8.760 ( -0.187 -0.000 0.092) 0.208 8.889 ( 2.606 0.000 -2.725) 3.771 9.017 ( -1.745 -0.000 0.944) 1.984 9.172 ( -0.728 -0.000 -0.106) 0.736 9.240 ( 0.875 0.000 0.258) 0.912 9.261 ( -3.174 -0.000 -1.972) 3.737 9.471 ( 0.091 0.000 -0.285) 0.299 9.642 ( 1.273 0.000 2.256) 2.590 9.775 ( 1.254 0.000 0.310) 1.292 9.885 ( 0.503 0.000 0.619) 0.797 10.245 ( -0.025 -0.000 0.278) 0.279 10.640 ( -0.064 -0.000 -1.488) 1.489 10.700 ( -0.400 -0.000 -1.503) 1.555 10.967 ( -0.079 -0.000 -0.196) 0.211 11.357 ( -0.980 -0.000 0.248) 1.011 11.964 ( -2.230 -0.000 -3.938) 4.526 12.187 ( 0.206 0.000 0.416) 0.464 12.488 ( -0.174 -0.000 -0.417) 0.452 13.101 ( 0.016 0.000 0.085) 0.087 13.165 ( -0.232 -0.000 5.670) 5.675 13.594 ( 1.211 0.000 2.611) 2.879 14.182 ( 3.923 0.000 -7.222) 8.219 14.941 ( -2.517 -0.000 -0.575) 2.582 15.369 ( -1.174 -0.000 2.749) 2.990 15.478 ( 0.000 0.000 -0.171) 0.171 15.525 ( 0.006 0.000 0.172) 0.172 15.640 ( -0.611 -0.000 0.567) 0.834 16.148 ( 3.194 0.000 5.810) 6.630 16.412 ( 0.001 0.000 -0.000) 0.001 16.802 ( -0.099 -0.000 4.097) 4.098 16.872 ( -0.151 -0.000 0.295) 0.331 16.964 ( 0.135 0.000 -0.247) 0.282 17.554 ( 0.246 0.000 -8.096) 8.100 17.953 ( 0.002 0.000 -0.004) 0.005 18.042 ( 0.331 0.000 3.761) 3.775 18.182 ( -0.815 -0.000 -0.814) 1.152 19.048 ( -0.232 -0.000 -2.111) 2.124 ======================= Grid point 106 (49/78) ======================= q-point: (-0.38 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -8.306 -4.184 -0.748) 9.331 1.763 ( -4.346 -9.943 1.648) 10.975 1.856 ( -7.704 1.894 -2.547) 8.332 1.968 ( -7.963 -4.914 -0.681) 9.382 2.134 ( -0.676 -3.704 1.102) 3.923 2.199 ( -2.130 -1.646 -1.008) 2.874 2.332 ( 3.313 -6.146 1.720) 7.191 2.387 ( 0.650 -3.193 -2.917) 4.374 2.442 ( 1.435 -1.687 -2.900) 3.649 2.545 ( 4.619 -2.577 3.512) 6.349 2.683 ( 0.562 -2.032 -4.525) 4.992 2.741 ( -1.720 -3.253 2.682) 4.553 2.862 ( -1.286 1.479 -0.456) 2.012 2.914 ( -4.077 -1.466 5.678) 7.142 3.073 ( -6.315 1.985 1.535) 6.795 3.164 ( -5.918 0.091 -2.021) 6.254 3.228 ( -3.226 -0.628 3.003) 4.452 3.301 ( 0.090 0.305 -0.722) 0.789 3.374 ( -6.446 -1.931 -3.659) 7.660 3.404 ( -5.118 7.922 -1.776) 9.597 3.566 ( -0.067 2.770 0.366) 2.795 3.632 ( -5.853 6.211 1.190) 8.617 3.688 ( -4.112 6.031 -0.084) 7.300 3.819 ( 0.347 5.955 0.704) 6.006 3.906 ( 1.053 1.768 0.584) 2.139 3.977 ( -6.436 -0.907 0.297) 6.506 4.030 ( -1.478 -1.762 0.192) 2.308 4.091 ( 4.738 -3.952 1.906) 6.458 4.228 ( -2.029 -7.448 0.643) 7.747 4.311 ( 4.766 -3.846 -2.791) 6.730 4.437 ( -3.273 -1.974 -0.066) 3.823 4.493 ( 3.239 1.518 -4.117) 5.454 4.607 ( 6.800 -3.319 -3.161) 8.200 4.658 ( 1.020 2.156 -0.204) 2.394 4.738 ( 5.385 -3.768 1.026) 6.652 4.980 ( 2.950 -2.993 1.460) 4.449 5.146 ( 1.289 2.097 -0.025) 2.462 5.275 ( 2.568 0.652 -0.341) 2.671 5.436 ( -1.081 1.687 1.486) 2.495 5.506 ( 4.715 3.652 1.652) 6.189 5.591 ( 2.485 3.941 0.581) 4.695 5.887 ( 0.566 -10.709 2.449) 11.000 6.060 ( 0.411 1.666 0.022) 1.716 6.200 ( 1.903 0.872 -6.950) 7.258 6.369 ( 0.899 -0.579 -1.273) 1.663 6.460 ( -0.557 1.568 2.330) 2.863 6.544 ( -0.208 -0.234 4.284) 4.295 6.628 ( 0.496 4.062 1.746) 4.449 6.786 ( 2.351 2.971 0.680) 3.849 6.833 ( -1.181 -0.932 -2.221) 2.683 6.872 ( -0.684 -0.682 0.783) 1.244 6.977 ( -2.182 -1.892 -0.601) 2.950 7.109 ( 2.079 0.104 -2.435) 3.203 7.230 ( 1.195 1.628 0.747) 2.153 7.268 ( 0.917 3.777 -0.303) 3.899 7.408 ( 1.114 2.006 0.280) 2.312 7.589 ( 3.290 2.731 0.656) 4.326 7.975 ( -0.221 3.787 0.051) 3.794 8.237 ( -2.242 -3.253 -0.377) 3.969 8.681 ( -6.325 4.636 -0.902) 7.894 8.869 ( -0.155 1.917 -0.569) 2.006 8.945 ( -3.127 2.350 -0.183) 3.916 9.104 ( -0.844 4.269 0.290) 4.362 9.227 ( -3.410 -2.196 -0.852) 4.144 9.349 ( 8.100 -1.534 0.554) 8.263 9.495 ( 2.471 -1.517 -0.043) 2.900 9.636 ( -5.275 -0.892 -0.280) 5.358 9.810 ( -2.633 -4.850 0.979) 5.605 9.973 ( 6.141 -4.062 0.108) 7.364 10.321 ( 0.370 -6.802 0.032) 6.812 10.616 ( 0.657 3.442 -0.391) 3.526 10.698 ( 2.137 -1.061 -1.450) 2.792 10.979 ( -0.471 -1.437 -0.134) 1.518 11.331 ( 1.660 3.200 0.566) 3.649 11.843 ( 0.456 7.971 -1.759) 8.176 12.312 ( -0.012 -10.526 -0.864) 10.562 12.513 ( -0.123 -3.013 -0.283) 3.029 13.095 ( 0.218 0.627 -0.032) 0.664 13.210 ( 0.419 -2.914 4.880) 5.699 13.615 ( 1.621 0.388 1.913) 2.537 14.161 ( 0.947 2.362 -6.905) 7.359 14.802 ( -1.766 11.557 -0.763) 11.716 15.218 ( -1.809 13.209 4.173) 13.970 15.507 ( -0.440 -2.006 0.098) 2.056 15.539 ( 0.277 -0.397 0.114) 0.497 15.775 ( 2.918 -11.158 0.641) 11.551 16.144 ( 3.440 5.725 3.111) 7.368 16.419 ( -0.743 -1.013 0.019) 1.256 16.806 ( 0.867 1.116 3.294) 3.584 16.940 ( 0.197 -6.123 0.450) 6.143 16.996 ( -0.061 -3.948 -0.063) 3.949 17.495 ( -2.811 2.051 -6.827) 7.663 17.925 ( -0.104 2.653 0.620) 2.726 18.049 ( -1.249 0.007 2.343) 2.655 18.185 ( 2.375 0.570 -0.230) 2.454 18.980 ( -3.230 4.660 -1.962) 6.000 ======================= Grid point 107 (50/78) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -9.646 -5.792 -2.186) 11.462 1.771 ( -6.631 -2.252 0.458) 7.018 1.875 ( -14.740 -8.131 2.301) 16.991 1.978 ( -3.612 -3.794 -0.847) 5.306 2.128 ( -6.189 -3.210 -0.589) 6.997 2.255 ( -1.484 -5.243 -3.063) 6.251 2.400 ( -3.108 -3.325 -3.470) 5.723 2.457 ( -0.623 -1.474 0.186) 1.611 2.526 ( 0.857 -3.696 1.477) 4.071 2.591 ( -1.845 1.477 3.003) 3.821 2.666 ( -1.012 0.653 -2.541) 2.812 2.797 ( -1.220 -3.091 1.408) 3.609 2.846 ( 0.541 -2.061 1.283) 2.487 2.913 ( -4.039 -2.469 2.564) 5.384 3.000 ( -8.984 10.061 0.530) 13.498 3.040 ( -2.055 -0.944 5.983) 6.396 3.196 ( -3.024 -0.535 -1.008) 3.233 3.221 ( -6.375 -0.771 -5.001) 8.139 3.302 ( -4.329 -0.744 -0.134) 4.395 3.368 ( -3.420 -2.835 -1.571) 4.712 3.475 ( -2.619 1.628 0.604) 3.143 3.538 ( 0.698 1.013 3.010) 3.252 3.600 ( -1.961 3.439 0.992) 4.081 3.778 ( 1.691 -2.013 -1.430) 2.993 3.859 ( 0.050 4.281 -1.384) 4.500 3.968 ( -1.857 -2.777 -3.629) 4.932 4.087 ( -1.416 -4.712 1.919) 5.282 4.183 ( 2.189 -0.303 -0.110) 2.213 4.307 ( 1.598 -0.090 -0.049) 1.602 4.354 ( 5.231 -0.404 0.176) 5.250 4.479 ( -1.173 -1.863 -0.381) 2.235 4.519 ( -0.079 -5.373 -2.518) 5.934 4.615 ( 0.563 1.395 0.050) 1.505 4.710 ( 3.680 0.168 -0.350) 3.700 4.812 ( -3.700 -3.655 -0.204) 5.205 5.064 ( 3.053 5.168 -1.127) 6.108 5.082 ( 3.642 -0.799 2.140) 4.299 5.270 ( 2.830 3.413 0.475) 4.459 5.407 ( 1.599 2.493 2.169) 3.671 5.517 ( 3.992 7.367 0.319) 8.385 5.582 ( 5.190 -2.960 0.507) 5.996 6.043 ( 2.087 0.381 -1.216) 2.446 6.067 ( 1.774 -3.893 0.568) 4.316 6.214 ( 2.684 -4.072 -2.366) 5.421 6.350 ( -3.592 -0.318 -2.915) 4.637 6.429 ( -0.395 0.777 2.779) 2.912 6.558 ( -0.161 1.418 1.289) 1.923 6.614 ( 4.453 0.537 0.777) 4.552 6.736 ( 0.534 4.163 0.931) 4.299 6.857 ( 1.622 -1.187 -0.641) 2.110 6.875 ( -0.664 0.184 1.452) 1.608 6.957 ( -0.210 1.351 0.200) 1.382 7.088 ( -0.893 1.873 -0.276) 2.093 7.210 ( 0.882 1.510 -3.066) 3.530 7.249 ( 2.388 0.992 1.434) 2.957 7.368 ( 1.695 2.763 -1.094) 3.421 7.589 ( 5.791 3.257 0.770) 6.688 7.884 ( -0.985 5.217 -0.107) 5.310 8.205 ( -8.090 2.107 -0.057) 8.360 8.563 ( -3.618 0.539 -0.557) 3.700 8.823 ( -0.849 2.796 -0.215) 2.930 8.925 ( -0.662 -2.607 0.697) 2.779 9.052 ( -0.777 0.539 -0.049) 0.946 9.247 ( -1.260 -2.305 -0.609) 2.697 9.417 ( 6.498 2.135 1.542) 7.011 9.553 ( 3.775 -1.393 -1.288) 4.225 9.596 ( -7.665 -2.961 -1.126) 8.294 9.900 ( -0.524 -5.767 2.716) 6.396 10.069 ( 0.710 -2.206 -3.275) 4.012 10.405 ( -1.856 -1.279 0.527) 2.315 10.581 ( 6.258 2.352 1.854) 6.938 10.770 ( 1.574 -4.136 -1.839) 4.792 10.990 ( -1.583 -0.611 0.144) 1.703 11.309 ( 4.347 2.170 1.047) 4.970 11.731 ( 2.908 5.870 -0.641) 6.582 12.495 ( -0.459 -10.013 -1.053) 10.078 12.586 ( 1.256 -4.862 0.145) 5.023 13.089 ( 0.095 0.020 -0.430) 0.441 13.304 ( 1.365 -4.886 3.918) 6.410 13.621 ( 1.298 1.030 0.158) 1.665 14.073 ( -2.091 4.464 -7.181) 8.710 14.539 ( -0.118 16.212 -0.440) 16.218 14.947 ( -4.151 15.177 6.436) 17.000 15.497 ( -0.690 1.449 0.178) 1.615 15.576 ( -0.102 -2.409 0.303) 2.430 15.999 ( 2.228 -6.988 0.363) 7.344 16.089 ( 5.772 2.026 -0.645) 6.151 16.426 ( -1.297 -0.798 -0.034) 1.523 16.803 ( 1.358 1.570 2.142) 2.983 16.990 ( -0.837 0.033 -1.241) 1.497 17.146 ( 0.640 -11.056 0.012) 11.075 17.415 ( -3.060 0.434 -1.995) 3.679 17.872 ( -0.903 3.184 0.961) 3.446 18.042 ( -1.027 -0.297 0.476) 1.171 18.194 ( 3.075 1.877 0.222) 3.609 18.827 ( -5.787 6.191 -1.248) 8.566 ======================= Grid point 108 (51/78) ======================= q-point: (-0.12 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -5.666 -1.887 -1.483) 6.153 1.761 ( -7.498 -0.893 3.066) 8.150 1.861 ( -8.771 -8.474 0.802) 12.222 1.957 ( -6.813 -2.348 -1.445) 7.350 2.175 ( -2.057 -2.956 -0.776) 3.684 2.279 ( -3.555 1.777 1.033) 4.107 2.339 ( 0.200 3.292 -2.154) 3.939 2.419 ( -6.760 4.046 -0.442) 7.890 2.494 ( -3.696 -3.459 -2.267) 5.546 2.543 ( 0.839 3.640 0.513) 3.770 2.670 ( -2.966 6.495 3.324) 7.876 2.770 ( -1.579 0.633 -4.104) 4.443 2.839 ( 0.853 -5.709 0.895) 5.841 2.915 ( 0.685 0.235 2.056) 2.180 2.996 ( 1.468 -2.644 5.423) 6.209 3.093 ( -2.382 -6.186 1.160) 6.730 3.161 ( -1.013 -1.273 -0.197) 1.639 3.234 ( -5.051 -4.775 -0.647) 6.980 3.291 ( -2.576 -2.652 -1.072) 3.850 3.367 ( -1.731 -0.620 -0.543) 1.917 3.478 ( -1.359 -1.230 -1.697) 2.498 3.528 ( 0.226 -0.970 -0.925) 1.359 3.596 ( 1.978 0.742 -0.773) 2.249 3.808 ( 3.139 -0.715 -0.705) 3.295 3.865 ( 0.895 -4.144 -0.340) 4.253 4.010 ( -1.322 -5.049 -1.001) 5.315 4.085 ( -4.681 2.143 0.602) 5.184 4.179 ( -2.590 -0.798 -0.493) 2.754 4.307 ( 3.611 3.518 -0.260) 5.048 4.404 ( 3.970 2.849 -0.272) 4.894 4.493 ( 1.690 -0.593 3.654) 4.069 4.537 ( -2.049 0.682 2.563) 3.352 4.642 ( -0.925 4.239 2.799) 5.163 4.716 ( 3.322 -4.561 -2.407) 6.135 4.833 ( -4.118 -4.918 -2.859) 7.023 5.017 ( 0.584 0.399 -0.874) 1.124 5.106 ( 3.017 3.736 -1.095) 4.925 5.232 ( 2.410 3.378 0.455) 4.174 5.365 ( -0.080 3.775 0.740) 3.848 5.435 ( 3.770 4.910 -1.834) 6.456 5.674 ( 3.627 -1.072 0.688) 3.844 6.029 ( -0.489 0.963 2.236) 2.483 6.118 ( 1.546 -0.947 -2.048) 2.735 6.287 ( -1.141 -3.244 -4.654) 5.786 6.370 ( 0.888 -1.145 3.826) 4.091 6.476 ( -0.015 -4.174 0.708) 4.234 6.516 ( -1.078 0.388 -0.178) 1.160 6.618 ( 1.360 2.288 -1.128) 2.891 6.701 ( 3.116 1.931 2.726) 4.568 6.825 ( 0.608 2.928 1.206) 3.224 6.923 ( 2.146 3.128 0.384) 3.813 6.949 ( 1.182 -3.436 -1.059) 3.785 7.054 ( -0.399 0.843 1.592) 1.845 7.176 ( -2.257 0.440 -3.267) 3.995 7.259 ( 1.366 0.484 0.585) 1.563 7.364 ( 3.314 0.548 -0.621) 3.416 7.587 ( 3.314 2.301 -0.194) 4.039 7.794 ( -0.326 3.748 0.045) 3.763 8.062 ( -7.002 3.380 1.182) 7.865 8.552 ( -1.554 -0.967 -0.744) 1.976 8.781 ( -0.712 0.813 -0.308) 1.123 8.953 ( -0.958 -0.046 0.784) 1.238 9.096 ( 3.636 -3.398 -0.077) 4.977 9.263 ( -4.293 -2.626 -0.199) 5.037 9.440 ( 5.968 2.394 0.476) 6.448 9.588 ( -3.598 -4.141 -1.003) 5.576 9.615 ( 1.039 -2.672 -0.846) 2.989 9.956 ( -0.103 3.805 2.653) 4.640 10.063 ( -0.194 -1.947 -2.408) 3.103 10.376 ( -2.896 0.226 0.659) 2.979 10.646 ( 4.103 -0.932 2.733) 5.017 10.801 ( 0.226 1.037 -2.696) 2.897 10.983 ( -0.901 -0.486 0.469) 1.126 11.348 ( 3.481 -0.748 0.584) 3.608 11.696 ( 4.255 2.046 -1.177) 4.866 12.621 ( -0.621 -5.564 -0.432) 5.616 12.706 ( 2.510 -5.056 0.065) 5.646 13.094 ( -0.239 -1.059 -1.415) 1.784 13.412 ( 1.428 -3.021 3.238) 4.653 13.613 ( 0.276 -0.202 -1.174) 1.223 13.920 ( -4.400 5.471 -6.722) 9.720 14.266 ( 0.907 13.827 0.558) 13.868 14.702 ( -3.813 9.249 6.973) 12.194 15.465 ( -0.565 1.171 0.011) 1.300 15.607 ( -0.283 -1.197 0.188) 1.244 15.998 ( 0.094 1.579 -1.052) 1.900 16.240 ( 5.697 -5.325 -1.160) 7.884 16.423 ( -1.033 -0.362 -0.075) 1.097 16.793 ( 1.130 1.600 1.317) 2.360 16.940 ( -2.454 1.922 -1.598) 3.503 17.326 ( -0.986 -7.724 1.186) 7.876 17.439 ( 1.984 -3.937 1.071) 4.537 17.804 ( -1.090 3.363 0.071) 3.536 18.040 ( -1.476 -0.633 -0.807) 1.797 18.177 ( 2.218 2.851 -0.194) 3.617 18.676 ( -4.691 3.737 0.206) 6.001 ======================= Grid point 114 (52/78) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( -16.959 -0.000 3.033) 17.228 1.522 ( -15.531 -0.000 3.708) 15.968 1.829 ( -4.279 -0.000 -0.100) 4.280 1.862 ( -2.871 -0.000 -4.174) 5.066 2.070 ( -1.680 -0.000 -0.678) 1.811 2.203 ( -4.813 -0.000 0.891) 4.895 2.225 ( -5.361 -0.000 1.129) 5.479 2.342 ( 1.578 0.000 -3.920) 4.225 2.417 ( -3.381 -0.000 -6.140) 7.009 2.558 ( 3.004 0.000 -0.599) 3.063 2.677 ( -1.623 -0.000 1.977) 2.558 2.684 ( 2.673 0.000 -0.927) 2.829 2.846 ( -18.794 -0.000 5.457) 19.570 2.885 ( -1.177 -0.000 1.330) 1.776 2.901 ( -16.086 -0.000 0.431) 16.092 3.123 ( -4.164 -0.000 0.549) 4.200 3.174 ( -3.597 -0.000 0.045) 3.597 3.244 ( -8.564 -0.000 -4.705) 9.772 3.294 ( -2.081 -0.000 -1.279) 2.443 3.458 ( -1.810 -0.000 1.170) 2.156 3.571 ( 0.055 0.000 -2.268) 2.268 3.706 ( -1.299 -0.000 -0.582) 1.424 3.763 ( -9.792 -0.000 0.361) 9.799 3.763 ( -6.432 -0.000 3.675) 7.408 3.900 ( -9.209 -0.000 1.567) 9.341 3.929 ( 1.076 0.000 -5.584) 5.687 3.960 ( -0.328 -0.000 2.422) 2.444 4.129 ( -0.418 -0.000 7.893) 7.904 4.142 ( 0.094 0.000 4.759) 4.760 4.291 ( 3.497 0.000 -1.750) 3.910 4.377 ( 3.531 0.000 -2.831) 4.526 4.564 ( 6.364 0.000 -2.328) 6.777 4.673 ( 1.378 0.000 -3.752) 3.997 4.707 ( 3.344 0.000 0.448) 3.374 4.720 ( 6.418 0.000 -5.068) 8.178 5.010 ( 7.232 0.000 2.245) 7.572 5.216 ( 8.852 0.000 0.680) 8.878 5.319 ( 4.433 0.000 -2.210) 4.954 5.473 ( 5.148 0.000 -1.866) 5.476 5.639 ( 3.164 0.000 -0.269) 3.175 5.653 ( 4.957 0.000 0.191) 4.961 5.763 ( -1.275 -0.000 10.109) 10.189 6.099 ( 3.838 0.000 1.578) 4.150 6.216 ( 3.867 0.000 -8.917) 9.720 6.330 ( -5.044 -0.000 -1.814) 5.361 6.489 ( 1.327 0.000 0.421) 1.392 6.548 ( -1.121 -0.000 4.174) 4.322 6.698 ( 1.853 0.000 5.385) 5.695 6.822 ( 2.252 0.000 0.298) 2.272 6.825 ( -0.280 -0.000 -2.052) 2.071 6.869 ( 0.585 0.000 -0.874) 1.051 6.928 ( -1.546 -0.000 -0.498) 1.624 7.106 ( 1.498 0.000 -3.738) 4.027 7.290 ( 3.658 0.000 2.981) 4.719 7.316 ( 1.100 0.000 0.053) 1.101 7.436 ( 1.864 0.000 -1.326) 2.287 7.669 ( 5.930 0.000 1.656) 6.157 8.006 ( -0.745 -0.000 -0.528) 0.913 8.176 ( -3.402 -0.000 -0.290) 3.414 8.637 ( -9.827 -0.000 0.086) 9.827 8.846 ( -6.988 -0.000 -4.616) 8.375 8.938 ( -2.880 -0.000 2.781) 4.004 9.106 ( -1.538 -0.000 -0.006) 1.538 9.252 ( 1.487 0.000 0.838) 1.707 9.367 ( 4.919 0.000 0.567) 4.951 9.534 ( 6.915 0.000 -0.807) 6.962 9.553 ( -8.925 -0.000 -1.126) 8.996 9.749 ( -1.229 -0.000 0.839) 1.488 10.002 ( 5.511 0.000 -0.608) 5.545 10.256 ( 0.985 0.000 0.290) 1.027 10.643 ( 1.791 0.000 -0.140) 1.797 10.737 ( 4.791 0.000 -0.711) 4.844 10.960 ( -0.470 -0.000 -0.102) 0.481 11.389 ( 3.610 0.000 0.713) 3.680 11.951 ( 2.780 0.000 -0.892) 2.919 12.189 ( -0.251 -0.000 0.049) 0.256 12.481 ( -0.280 -0.000 -0.047) 0.284 13.106 ( 0.375 0.000 0.027) 0.376 13.201 ( 0.352 0.000 3.761) 3.777 13.641 ( 1.476 0.000 1.653) 2.216 14.154 ( -1.110 -0.000 -8.873) 8.942 14.867 ( -4.603 -0.000 2.215) 5.108 15.433 ( 4.169 0.000 1.983) 4.616 15.481 ( 0.380 0.000 -0.149) 0.408 15.512 ( -1.292 -0.000 0.149) 1.300 15.677 ( 4.467 0.000 2.260) 5.006 16.255 ( 4.091 0.000 1.235) 4.273 16.397 ( -1.440 -0.000 0.002) 1.440 16.851 ( 2.014 0.000 4.871) 5.272 16.863 ( -0.920 -0.000 0.223) 0.947 16.966 ( 0.304 0.000 -0.182) 0.354 17.448 ( -5.341 -0.000 -7.112) 8.895 17.957 ( 0.405 0.000 -0.005) 0.405 18.041 ( -1.528 -0.000 2.609) 3.024 18.218 ( 3.700 0.000 -0.921) 3.812 18.976 ( -5.398 -0.000 -1.376) 5.571 ======================= Grid point 115 (53/78) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -20.454 -5.952 1.499) 21.355 1.503 ( -20.066 -10.890 4.450) 23.260 1.778 ( -1.028 1.607 -2.243) 2.944 1.863 ( -2.973 -4.477 0.110) 5.375 2.064 ( -7.021 2.224 1.001) 7.432 2.117 ( -3.827 -4.953 -1.795) 6.511 2.241 ( -7.337 -5.725 -4.242) 10.227 2.344 ( -12.569 -4.967 -2.389) 13.724 2.425 ( -0.878 -7.566 -0.793) 7.658 2.568 ( -11.969 -3.509 0.937) 12.508 2.591 ( -7.781 -0.612 -4.522) 9.020 2.706 ( -6.528 -1.878 3.644) 7.708 2.774 ( -0.211 -5.102 -0.131) 5.108 2.852 ( -1.104 -1.445 4.526) 4.878 2.907 ( -3.023 -4.213 2.022) 5.566 3.036 ( -7.604 2.571 1.380) 8.144 3.125 ( -6.355 1.134 -1.497) 6.626 3.172 ( -4.599 -1.434 -2.331) 5.352 3.290 ( -1.981 5.353 -2.043) 6.063 3.325 ( -2.687 2.401 0.312) 3.617 3.507 ( -7.259 6.144 2.746) 9.899 3.565 ( -0.906 0.579 -0.751) 1.312 3.663 ( -2.781 2.174 2.078) 4.096 3.811 ( 3.224 0.655 -0.142) 3.293 3.844 ( -8.932 -3.498 0.168) 9.594 3.922 ( 1.687 1.812 -2.188) 3.304 3.989 ( -6.960 -3.766 -0.015) 7.914 4.095 ( -3.754 -3.017 0.283) 4.825 4.273 ( 2.828 -5.968 5.727) 8.741 4.343 ( 1.390 -1.727 -0.899) 2.392 4.438 ( 8.217 -0.897 -3.556) 8.998 4.591 ( 3.340 2.767 -2.961) 5.252 4.648 ( 3.301 2.402 -0.416) 4.103 4.712 ( 3.987 -1.028 -0.453) 4.142 4.820 ( 4.158 -1.627 -0.325) 4.477 5.099 ( 3.928 -1.100 2.455) 4.760 5.248 ( 7.291 7.507 -0.739) 10.491 5.353 ( 6.249 1.446 -0.841) 6.470 5.487 ( 4.618 3.164 1.270) 5.740 5.621 ( 5.910 2.031 -0.228) 6.253 5.677 ( 4.409 3.398 -0.141) 5.568 5.917 ( -0.634 -9.431 4.617) 10.519 6.137 ( 4.334 0.668 0.413) 4.405 6.197 ( 2.253 1.525 -6.063) 6.645 6.284 ( -3.752 -0.180 -0.968) 3.879 6.476 ( 0.840 2.440 1.369) 2.922 6.586 ( 1.286 -2.551 1.701) 3.325 6.693 ( 3.190 4.465 2.494) 6.028 6.771 ( -2.024 1.026 -1.258) 2.594 6.868 ( 3.467 0.539 -0.612) 3.562 6.896 ( -0.181 1.032 -0.155) 1.060 6.923 ( 0.822 -3.242 0.838) 3.448 7.115 ( 2.473 0.825 -2.371) 3.524 7.285 ( 0.633 4.056 -0.214) 4.111 7.306 ( 2.454 1.986 1.454) 3.475 7.450 ( 5.407 2.495 0.087) 5.955 7.707 ( 5.088 2.765 0.984) 5.874 7.957 ( -0.658 3.868 -0.806) 4.005 8.141 ( -7.005 -0.522 0.052) 7.025 8.518 ( -7.554 1.563 -0.571) 7.735 8.773 ( -8.234 -3.245 -3.040) 9.357 8.919 ( 0.154 1.229 3.332) 3.555 9.083 ( -0.735 3.120 -0.139) 3.209 9.188 ( -1.318 0.893 1.412) 2.128 9.458 ( -8.136 -1.003 -0.966) 8.255 9.526 ( 4.109 -5.799 -0.347) 7.116 9.585 ( 8.031 2.613 -1.532) 8.583 9.788 ( -1.094 -5.783 1.003) 5.970 10.038 ( 1.116 -0.631 -1.943) 2.328 10.331 ( 0.387 -4.891 -0.063) 4.906 10.680 ( 3.662 -0.995 1.002) 3.925 10.774 ( 7.140 1.850 -0.228) 7.380 10.964 ( -0.675 -0.875 -0.017) 1.105 11.407 ( 4.782 2.917 1.256) 5.740 11.888 ( 3.978 7.864 0.923) 8.861 12.310 ( 0.349 -10.245 -0.167) 10.252 12.516 ( 0.517 -3.976 0.224) 4.015 13.100 ( 0.295 0.898 -0.193) 0.965 13.245 ( 0.268 -3.376 2.640) 4.294 13.650 ( 0.442 0.536 0.256) 0.741 14.081 ( -2.577 2.588 -10.164) 10.801 14.763 ( -1.839 8.911 4.676) 10.230 15.229 ( -1.205 17.853 3.868) 18.307 15.501 ( -0.320 -0.471 0.175) 0.596 15.539 ( -0.513 -1.321 0.068) 1.419 15.870 ( 4.470 -10.136 -0.093) 11.078 16.234 ( 5.976 5.778 -1.887) 8.524 16.392 ( -1.717 -1.021 -0.114) 2.001 16.855 ( 1.555 1.043 2.321) 2.982 16.957 ( 1.012 -5.663 0.991) 5.837 16.991 ( -0.081 -3.803 -0.533) 3.841 17.356 ( -6.811 0.045 -3.502) 7.658 17.926 ( -0.334 3.335 0.596) 3.404 18.038 ( -0.453 0.053 0.926) 1.032 18.248 ( 3.465 0.587 -0.664) 3.577 18.857 ( -7.773 5.280 -0.465) 9.408 ======================= Grid point 116 (54/78) ======================= q-point: (-0.12 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -17.582 -12.961 -0.764) 21.856 1.508 ( -18.077 -13.150 0.377) 22.357 1.748 ( -2.324 0.053 1.867) 2.982 1.891 ( -4.415 -0.054 -0.605) 4.457 2.030 ( -2.911 -7.577 -0.202) 8.120 2.186 ( -4.026 -6.228 -0.549) 7.436 2.258 ( -7.393 -6.407 -5.363) 11.156 2.358 ( -5.900 -7.738 -1.734) 9.884 2.454 ( -5.213 0.639 -2.438) 5.791 2.579 ( -12.508 -12.554 2.934) 17.963 2.591 ( -5.397 -3.118 3.475) 7.136 2.678 ( -5.462 -3.554 2.826) 7.103 2.774 ( -5.683 -0.660 0.305) 5.729 2.854 ( -3.015 7.013 0.385) 7.644 2.933 ( 1.359 -1.902 -2.491) 3.416 3.025 ( -4.107 -1.729 7.940) 9.105 3.057 ( -0.863 -6.342 -0.629) 6.431 3.155 ( -0.732 -0.162 -0.612) 0.968 3.206 ( -2.037 -0.835 -2.198) 3.112 3.342 ( -1.896 -4.924 -2.076) 5.670 3.437 ( -2.891 -1.257 1.649) 3.558 3.545 ( -1.167 0.159 0.137) 1.185 3.621 ( 2.815 3.233 1.306) 4.482 3.778 ( -7.637 -1.795 -0.552) 7.864 3.830 ( 0.974 -0.872 0.734) 1.499 3.944 ( 1.293 -0.699 -2.650) 3.031 3.965 ( -8.331 -4.732 1.132) 9.647 4.124 ( -5.210 -4.559 -3.436) 7.729 4.311 ( -1.976 0.999 -3.825) 4.420 4.425 ( 6.509 -0.764 0.613) 6.582 4.503 ( 1.071 0.985 2.584) 2.965 4.588 ( 4.268 -0.441 -2.664) 5.051 4.676 ( 6.377 -1.333 -0.607) 6.543 4.778 ( 6.778 1.538 2.171) 7.281 4.851 ( 3.589 2.660 2.890) 5.321 5.058 ( -2.372 4.844 -0.217) 5.398 5.221 ( 6.494 4.368 3.051) 8.400 5.344 ( 4.054 4.812 0.858) 6.351 5.464 ( 2.255 5.399 -0.950) 5.927 5.598 ( 4.323 7.148 -0.227) 8.357 5.687 ( 4.118 -1.303 -2.304) 4.895 6.020 ( -0.652 -2.188 -0.003) 2.283 6.156 ( 1.966 3.047 -4.246) 5.584 6.191 ( -0.781 -2.433 -0.481) 2.600 6.307 ( -1.506 -5.931 4.146) 7.391 6.448 ( 1.805 1.455 0.587) 2.391 6.592 ( 2.438 5.237 -0.851) 5.839 6.692 ( 2.644 1.607 -0.775) 3.190 6.729 ( -2.976 -1.195 1.952) 3.755 6.852 ( 0.872 1.553 -0.939) 2.013 6.916 ( 2.676 -1.368 0.585) 3.062 6.999 ( 4.332 0.039 1.637) 4.631 7.093 ( 1.588 3.092 -0.632) 3.533 7.209 ( 0.986 4.209 -1.920) 4.730 7.302 ( 2.625 2.020 1.046) 3.474 7.444 ( 4.537 3.895 0.508) 6.001 7.676 ( 1.444 4.062 -0.657) 4.361 7.880 ( 1.830 4.965 -0.111) 5.293 8.047 ( -6.804 1.973 1.159) 7.179 8.466 ( -5.491 -3.021 -1.080) 6.360 8.763 ( -4.103 -2.647 -1.852) 5.222 8.940 ( 0.347 -0.728 3.832) 3.916 9.050 ( 0.465 -2.220 -0.177) 2.275 9.175 ( -4.231 -0.782 0.467) 4.328 9.431 ( -6.264 -4.931 -1.077) 8.044 9.577 ( 5.855 3.371 -1.055) 6.838 9.630 ( 4.280 -0.092 -0.941) 4.383 9.926 ( 1.606 -7.242 1.388) 7.547 10.042 ( -0.082 -0.361 -1.728) 1.767 10.360 ( -1.953 0.531 -0.338) 2.052 10.714 ( 1.794 1.665 1.505) 2.873 10.839 ( 8.155 0.197 -1.215) 8.247 10.971 ( -0.047 -0.198 0.063) 0.213 11.406 ( 4.004 2.428 1.433) 4.897 11.806 ( 3.858 6.129 0.164) 7.244 12.492 ( 0.892 -9.016 0.493) 9.073 12.627 ( 2.375 -6.367 -0.037) 6.796 13.084 ( -0.218 0.541 -0.864) 1.042 13.334 ( -0.720 -5.474 1.764) 5.796 13.628 ( -1.198 1.227 -1.277) 2.138 13.946 ( -3.362 5.234 -9.100) 11.023 14.559 ( 1.385 15.408 3.235) 15.805 14.878 ( -8.016 16.201 6.098) 19.076 15.479 ( -1.189 1.314 0.046) 1.773 15.569 ( -0.709 -2.205 0.202) 2.325 16.006 ( -0.229 -2.821 -1.707) 3.305 16.251 ( 9.662 0.139 -1.555) 9.787 16.394 ( -1.614 -1.132 -0.107) 1.974 16.849 ( 1.541 2.330 1.114) 3.008 16.943 ( -2.658 1.998 -1.419) 3.615 17.161 ( 1.042 -10.343 -0.571) 10.411 17.353 ( -2.827 -5.894 2.033) 6.846 17.851 ( -1.746 3.924 0.722) 4.355 18.031 ( -0.119 0.528 -0.555) 0.775 18.253 ( 2.515 2.423 -0.264) 3.502 18.679 ( -7.817 4.080 0.576) 8.836 ======================= Grid point 123 (55/78) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -24.213 -0.000 7.781) 25.432 1.146 ( -24.204 -0.000 6.710) 25.117 1.779 ( -1.844 -0.000 0.400) 1.887 1.796 ( -3.735 -0.000 -5.222) 6.420 1.962 ( -37.973 -0.000 3.903) 38.173 2.015 ( -2.564 -0.000 -3.202) 4.102 2.054 ( -6.844 -0.000 -4.517) 8.200 2.065 ( -10.427 -0.000 -3.592) 11.029 2.313 ( -3.799 -0.000 -0.321) 3.813 2.373 ( -11.355 -0.000 -0.851) 11.387 2.589 ( 1.612 0.000 -0.015) 1.612 2.632 ( -5.100 -0.000 0.100) 5.101 2.738 ( 1.103 0.000 -0.266) 1.135 2.821 ( -4.104 -0.000 6.042) 7.304 2.883 ( 0.087 0.000 1.453) 1.456 2.966 ( -9.223 -0.000 -3.190) 9.759 3.069 ( -5.595 -0.000 0.060) 5.595 3.125 ( -3.340 -0.000 -1.406) 3.624 3.268 ( 0.121 0.000 -0.948) 0.956 3.406 ( -4.903 -0.000 -2.433) 5.474 3.480 ( -13.089 -0.000 -0.355) 13.094 3.511 ( -4.887 -0.000 -2.521) 5.499 3.570 ( -13.184 -0.000 2.809) 13.480 3.706 ( -2.677 -0.000 1.489) 3.063 3.857 ( 3.247 0.000 -6.077) 6.890 3.871 ( -1.581 -0.000 1.321) 2.060 3.996 ( 5.976 0.000 -1.211) 6.097 4.173 ( -1.359 -0.000 11.520) 11.599 4.174 ( 0.055 0.000 1.957) 1.958 4.348 ( 3.527 0.000 0.885) 3.636 4.498 ( 5.936 0.000 -2.567) 6.467 4.672 ( 8.017 0.000 1.026) 8.082 4.683 ( 1.548 0.000 -2.185) 2.678 4.791 ( 4.418 0.000 5.005) 6.676 4.804 ( 4.940 0.000 -5.199) 7.171 5.136 ( 2.490 0.000 1.030) 2.694 5.400 ( 5.165 0.000 -3.361) 6.162 5.411 ( 8.543 0.000 -2.933) 9.032 5.636 ( 11.161 0.000 -1.912) 11.323 5.700 ( 2.180 0.000 1.403) 2.593 5.730 ( 1.965 0.000 0.380) 2.002 5.822 ( 0.296 0.000 8.952) 8.957 6.109 ( -3.668 -0.000 -2.618) 4.506 6.241 ( 4.372 0.000 -8.878) 9.896 6.319 ( 4.505 0.000 7.021) 8.342 6.515 ( 0.974 0.000 -1.488) 1.778 6.554 ( -0.826 -0.000 3.602) 3.696 6.723 ( -2.490 -0.000 -1.496) 2.905 6.818 ( 2.010 0.000 -2.797) 3.444 6.863 ( 1.202 0.000 -0.178) 1.215 6.894 ( 2.495 0.000 -0.149) 2.499 6.957 ( 5.346 0.000 2.566) 5.930 7.143 ( 2.291 0.000 -1.672) 2.836 7.340 ( 2.701 0.000 0.331) 2.721 7.347 ( 1.787 0.000 0.029) 1.787 7.547 ( 6.791 0.000 3.208) 7.511 7.771 ( 1.711 0.000 0.088) 1.714 7.994 ( 1.609 0.000 -0.919) 1.852 8.059 ( -8.008 -0.000 -0.021) 8.008 8.463 ( -6.267 -0.000 0.194) 6.270 8.619 ( -11.413 -0.000 -2.487) 11.681 8.943 ( 0.999 0.000 2.109) 2.333 9.100 ( 0.412 0.000 0.010) 0.412 9.266 ( -1.784 -0.000 0.518) 1.858 9.357 ( -8.785 -0.000 -0.815) 8.823 9.430 ( 1.882 0.000 0.619) 1.981 9.685 ( 7.276 0.000 -1.252) 7.383 9.722 ( -1.242 -0.000 -0.793) 1.474 10.047 ( 0.595 0.000 -1.591) 1.699 10.287 ( 1.779 0.000 0.467) 1.840 10.691 ( 2.075 0.000 -0.116) 2.078 10.884 ( 9.126 0.000 -0.714) 9.154 10.949 ( -0.592 -0.000 0.046) 0.594 11.499 ( 6.046 0.000 2.507) 6.545 12.057 ( 6.155 0.000 4.203) 7.453 12.177 ( -0.681 -0.000 -0.308) 0.747 12.477 ( -0.205 -0.000 0.232) 0.310 13.115 ( 0.531 0.000 0.013) 0.531 13.222 ( -0.048 -0.000 1.431) 1.432 13.637 ( -3.828 -0.000 -0.671) 3.886 14.050 ( -0.562 -0.000 -12.657) 12.669 14.864 ( 0.653 0.000 13.181) 13.198 15.474 ( -1.648 -0.000 -0.129) 1.653 15.480 ( 0.404 0.000 -0.781) 0.880 15.496 ( 0.343 0.000 0.128) 0.366 15.797 ( 3.324 0.000 -2.820) 4.359 16.350 ( 7.795 0.000 -3.332) 8.478 16.361 ( -1.902 -0.000 0.009) 1.902 16.839 ( -1.471 -0.000 0.098) 1.475 16.936 ( 2.915 0.000 3.261) 4.374 16.974 ( 0.485 0.000 -0.081) 0.491 17.266 ( -8.206 -0.000 -3.836) 9.058 17.967 ( 0.558 0.000 -0.006) 0.558 18.034 ( -0.580 -0.000 0.695) 0.905 18.278 ( 2.382 0.000 -2.530) 3.475 18.840 ( -6.904 -0.000 1.396) 7.044 ======================= Grid point 124 (56/78) ======================= q-point: (-0.12 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -22.353 -8.645 6.719) 24.891 1.074 ( -24.844 -11.509 4.094) 27.685 1.695 ( -17.370 -11.325 3.926) 21.104 1.782 ( -12.908 -5.513 3.206) 14.398 1.826 ( -6.427 -6.353 0.926) 9.084 1.924 ( -7.006 -1.342 -3.499) 7.945 2.035 ( -6.746 -6.834 -10.412) 14.164 2.094 ( -2.262 -7.388 0.298) 7.732 2.288 ( -8.512 -3.587 -2.382) 9.539 2.343 ( -7.443 -6.860 1.560) 10.242 2.548 ( -6.107 1.317 1.789) 6.499 2.645 ( 0.139 -1.638 0.310) 1.673 2.755 ( -0.752 -0.441 0.212) 0.897 2.843 ( -2.761 -4.042 1.925) 5.260 2.882 ( -3.378 -2.396 -2.716) 4.953 2.927 ( 0.080 -3.330 1.698) 3.739 3.019 ( -3.216 -0.111 -0.593) 3.272 3.105 ( -4.137 -2.835 1.373) 5.200 3.209 ( -4.552 4.775 -4.378) 7.917 3.269 ( -1.717 1.557 -4.209) 4.805 3.375 ( -6.188 -2.222 3.879) 7.634 3.485 ( -5.336 -2.297 -3.768) 6.924 3.555 ( -10.005 -6.720 0.116) 12.053 3.696 ( -6.826 -2.421 0.583) 7.266 3.828 ( 2.376 4.520 -0.310) 5.116 3.891 ( 3.171 1.533 -0.472) 3.554 4.023 ( 3.233 4.544 1.214) 5.707 4.060 ( 0.864 0.856 3.348) 3.562 4.330 ( 1.751 -2.298 1.326) 3.179 4.415 ( 3.184 -4.095 2.774) 5.882 4.517 ( 0.423 1.201 -0.467) 1.356 4.666 ( 5.022 2.709 -0.915) 5.779 4.761 ( 5.379 1.300 0.551) 5.561 4.842 ( 8.912 -2.116 2.842) 9.591 4.900 ( 4.481 -1.837 1.112) 4.968 5.108 ( -2.591 3.887 -0.330) 4.683 5.390 ( 6.433 4.092 -0.521) 7.642 5.469 ( 4.399 2.875 -1.476) 5.458 5.572 ( -0.166 7.367 -0.009) 7.369 5.714 ( 3.939 1.526 -3.247) 5.328 5.735 ( 3.551 3.553 -0.668) 5.068 5.943 ( -0.019 -6.054 6.957) 9.223 6.133 ( -0.021 -4.116 0.746) 4.183 6.213 ( 3.429 3.607 -8.971) 10.259 6.319 ( -0.443 4.718 5.094) 6.958 6.500 ( 1.654 1.455 -1.965) 2.952 6.614 ( 0.828 -4.386 3.445) 5.639 6.689 ( -2.814 0.627 -2.675) 3.933 6.762 ( 2.049 4.815 -0.581) 5.265 6.899 ( 2.114 1.017 -0.469) 2.392 6.927 ( 3.403 -1.533 -1.369) 3.976 7.039 ( 6.113 -1.264 2.884) 6.876 7.147 ( 1.145 0.669 -1.428) 1.949 7.306 ( 2.421 5.120 -0.079) 5.664 7.381 ( 4.432 1.656 0.938) 4.823 7.575 ( 3.968 4.564 3.351) 6.915 7.740 ( -0.766 3.363 -0.526) 3.489 7.983 ( -2.202 0.975 0.032) 2.409 7.994 ( -0.831 1.572 0.358) 1.814 8.381 ( -6.618 1.407 -0.196) 6.768 8.582 ( -7.473 -7.846 -1.553) 10.946 8.964 ( 1.786 0.047 3.361) 3.806 9.069 ( -0.943 3.936 -0.211) 4.053 9.158 ( -2.449 2.289 0.476) 3.386 9.297 ( -5.972 -2.885 -0.640) 6.664 9.593 ( 3.895 -6.055 -1.164) 7.293 9.708 ( 2.421 2.445 -0.713) 3.514 9.788 ( 2.486 -8.347 -2.178) 8.978 10.034 ( 0.025 0.109 -0.510) 0.522 10.347 ( 1.842 -2.158 -0.242) 2.847 10.724 ( 0.986 -1.264 -0.016) 1.604 10.911 ( 1.818 1.296 -1.036) 2.461 10.989 ( 5.827 -1.186 -3.592) 6.947 11.527 ( 5.554 4.752 3.996) 8.331 11.986 ( 3.765 8.966 2.900) 10.148 12.338 ( 1.937 -10.335 2.269) 10.757 12.536 ( 1.560 -6.010 -0.182) 6.212 13.099 ( -0.420 1.757 -0.544) 1.887 13.253 ( -0.320 -3.147 0.298) 3.178 13.585 ( -6.959 -1.161 -1.889) 7.304 13.976 ( 0.182 3.524 -13.150) 13.616 14.821 ( 0.708 11.983 14.103) 18.519 15.183 ( -4.985 23.080 -0.227) 23.613 15.485 ( -1.625 0.947 -0.074) 1.882 15.527 ( -0.413 -1.895 0.354) 1.972 15.878 ( -1.283 -8.747 -4.677) 10.002 16.349 ( -0.839 -0.530 0.009) 0.992 16.403 ( 9.806 2.935 -1.598) 10.360 16.881 ( 0.325 -1.970 0.516) 2.062 16.949 ( -2.509 2.122 -1.105) 3.467 17.008 ( 1.772 -6.267 -1.414) 6.664 17.220 ( -4.763 -4.765 1.380) 6.877 17.913 ( -1.544 4.730 0.435) 4.994 18.037 ( -0.111 -0.028 -0.596) 0.607 18.282 ( -0.669 -0.721 -3.060) 3.214 18.700 ( -6.981 7.466 3.931) 10.951 ======================= Grid point 132 (57/78) ======================= q-point: (-0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -25.673 -0.000 10.615) 27.781 0.724 ( -22.151 -0.000 19.271) 29.361 1.152 ( -39.567 -0.000 23.046) 45.789 1.743 ( -1.850 -0.000 -0.769) 2.003 1.762 ( -1.246 -0.000 -10.254) 10.330 1.849 ( -4.243 -0.000 -13.069) 13.741 1.850 ( -7.080 -0.000 -1.504) 7.238 2.007 ( 0.668 0.000 0.294) 0.730 2.173 ( -9.449 -0.000 -0.047) 9.449 2.202 ( -6.412 -0.000 0.661) 6.446 2.495 ( -8.232 -0.000 2.207) 8.522 2.625 ( 1.196 0.000 1.589) 1.989 2.737 ( -0.161 -0.000 0.044) 0.167 2.779 ( -2.881 -0.000 -6.309) 6.935 2.833 ( 0.560 0.000 0.106) 0.570 2.882 ( -1.369 -0.000 1.028) 1.712 2.979 ( -3.195 -0.000 0.218) 3.202 3.034 ( -3.651 -0.000 -5.902) 6.940 3.196 ( -9.066 -0.000 -6.184) 10.974 3.245 ( -5.971 -0.000 0.650) 6.007 3.256 ( -5.149 -0.000 -4.374) 6.756 3.393 ( -4.297 -0.000 5.075) 6.650 3.418 ( -2.496 -0.000 -3.638) 4.412 3.664 ( -1.606 -0.000 5.478) 5.709 3.859 ( 1.540 0.000 -7.832) 7.982 3.967 ( 5.221 0.000 3.392) 6.226 4.098 ( 2.825 0.000 5.717) 6.377 4.231 ( -1.239 -0.000 12.694) 12.754 4.252 ( 6.952 0.000 1.881) 7.202 4.398 ( 0.669 0.000 -1.333) 1.491 4.562 ( 1.747 0.000 4.605) 4.925 4.698 ( 1.264 0.000 -2.305) 2.629 4.848 ( 2.904 0.000 -4.766) 5.581 4.877 ( 6.129 0.000 7.529) 9.708 4.986 ( 11.615 0.000 6.440) 13.280 5.127 ( 0.392 0.000 -3.126) 3.151 5.456 ( -2.108 -0.000 -9.710) 9.936 5.468 ( 3.727 0.000 -3.522) 5.128 5.717 ( 1.562 0.000 1.579) 2.221 5.745 ( 0.824 0.000 2.986) 3.098 5.847 ( 7.425 0.000 0.575) 7.447 5.873 ( -0.920 -0.000 7.198) 7.256 6.115 ( 2.709 0.000 -0.423) 2.742 6.267 ( 4.030 0.000 -8.792) 9.671 6.341 ( -6.015 -0.000 -3.054) 6.746 6.553 ( 4.050 0.000 2.873) 4.966 6.563 ( -0.803 -0.000 3.579) 3.668 6.675 ( -0.654 -0.000 -1.146) 1.320 6.836 ( 0.812 0.000 -4.119) 4.198 6.880 ( 0.755 0.000 -0.276) 0.804 6.941 ( 1.786 0.000 -0.108) 1.789 7.095 ( 3.873 0.000 -1.637) 4.205 7.150 ( 0.641 0.000 0.595) 0.874 7.382 ( 1.565 0.000 -0.169) 1.574 7.469 ( 8.798 0.000 5.529) 10.391 7.660 ( 1.899 0.000 2.843) 3.419 7.804 ( 5.195 0.000 6.288) 8.156 7.894 ( -7.082 -0.000 0.134) 7.083 8.072 ( 5.149 0.000 -0.278) 5.156 8.388 ( -7.467 0.000 -0.465) 7.481 8.388 ( -4.199 0.000 0.049) 4.199 8.997 ( 2.439 0.000 2.218) 3.297 9.111 ( 0.518 0.000 0.021) 0.518 9.156 ( -6.288 -0.000 -2.210) 6.665 9.231 ( -4.823 -0.000 0.316) 4.833 9.462 ( 0.883 0.000 0.463) 0.997 9.701 ( -0.203 -0.000 -0.800) 0.826 9.787 ( 3.779 0.000 -1.472) 4.055 10.036 ( -0.675 -0.000 -2.307) 2.403 10.327 ( 1.455 0.000 0.752) 1.637 10.714 ( 0.330 0.000 -0.575) 0.663 10.939 ( -0.412 -0.000 0.085) 0.420 10.958 ( -2.381 -0.000 -13.068) 13.284 11.675 ( 8.745 0.000 6.139) 10.685 12.164 ( -0.379 -0.000 0.042) 0.382 12.232 ( 6.835 0.000 10.975) 12.930 12.472 ( -0.353 -0.000 -0.261) 0.439 13.126 ( 0.422 0.000 0.130) 0.442 13.217 ( -0.590 -0.000 -2.012) 2.097 13.460 ( -10.904 -0.000 -3.385) 11.418 13.935 ( -5.620 -0.000 -19.100) 19.909 15.135 ( 16.002 0.000 22.249) 27.405 15.440 ( -1.354 -0.000 -0.102) 1.358 15.462 ( -1.008 -0.000 -3.308) 3.458 15.506 ( 0.425 0.000 0.107) 0.439 15.666 ( -10.033 -0.000 -12.074) 15.699 16.328 ( -1.271 -0.000 0.019) 1.271 16.545 ( 11.145 0.000 1.012) 11.191 16.812 ( -1.104 -0.000 0.014) 1.104 16.948 ( -3.337 -0.000 -1.424) 3.628 16.982 ( 0.337 0.000 -0.030) 0.338 17.128 ( -2.246 -0.000 -2.471) 3.340 17.977 ( 0.386 0.000 -0.005) 0.386 18.004 ( -3.269 -0.000 -2.314) 4.005 18.180 ( -10.794 -0.000 -7.492) 13.139 18.814 ( 3.809 0.000 6.467) 7.505 ======================= Grid point 133 (58/78) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -0.000 -0.000 -0.000) 0.000 1.137 ( 0.000 0.000 -0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.279 ( -0.000 -0.000 0.000) 0.000 1.500 ( 0.000 0.000 -0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 2.030 ( -0.000 -0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.204 ( -0.000 -0.000 0.000) 0.000 2.602 ( -0.000 -0.000 0.000) 0.000 2.677 ( -0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.848 ( -0.000 -0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.166 ( -0.000 -0.000 0.000) 0.000 3.172 ( -0.000 -0.000 0.000) 0.000 3.375 ( -0.000 -0.000 0.000) 0.000 3.497 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.760 ( -0.000 -0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.135 ( -0.000 -0.000 0.000) 0.000 4.356 ( -0.000 -0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.751 ( -0.000 -0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 5.272 ( -0.000 -0.000 0.000) 0.000 5.462 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.730 ( -0.000 -0.000 0.000) 0.000 5.792 ( 0.000 0.000 0.000) 0.000 5.888 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 -0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 6.134 ( -0.000 -0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.614 ( 0.000 0.000 0.000) 0.000 6.732 ( -0.000 -0.000 0.000) 0.000 6.853 ( -0.000 -0.000 0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 6.955 ( 0.000 0.000 0.000) 0.000 7.227 ( -0.000 -0.000 0.000) 0.000 7.394 ( 0.000 0.000 0.000) 0.000 7.580 ( -0.000 -0.000 0.000) 0.000 7.820 ( -0.000 -0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 8.048 ( 0.000 0.000 0.000) 0.000 8.135 ( -0.000 -0.000 0.000) 0.000 8.381 ( 0.000 0.000 0.000) 0.000 8.407 ( -0.000 -0.000 0.000) 0.000 8.995 ( 0.000 0.000 0.000) 0.000 9.102 ( -0.000 -0.000 0.000) 0.000 9.117 ( 0.000 0.000 0.000) 0.000 9.146 ( 0.000 0.000 0.000) 0.000 9.476 ( -0.000 -0.000 0.000) 0.000 9.698 ( 0.000 0.000 0.000) 0.000 9.800 ( 0.000 0.000 0.000) 0.000 9.906 ( 0.000 0.000 0.000) 0.000 10.357 ( 0.000 0.000 0.000) 0.000 10.642 ( -0.000 -0.000 0.000) 0.000 10.735 ( 0.000 0.000 0.000) 0.000 10.936 ( 0.000 0.000 0.000) 0.000 11.815 ( 0.000 0.000 0.000) 0.000 12.170 ( 0.000 0.000 0.000) 0.000 12.453 ( 0.000 0.000 0.000) 0.000 12.592 ( 0.000 0.000 0.000) 0.000 13.051 ( -0.000 -0.000 0.000) 0.000 13.134 ( 0.000 0.000 0.000) 0.000 13.288 ( -0.000 -0.000 0.000) 0.000 13.572 ( -0.000 -0.000 0.000) 0.000 15.139 ( 0.000 0.000 0.000) 0.000 15.423 ( 0.000 0.000 0.000) 0.000 15.454 ( 0.000 0.000 0.000) 0.000 15.513 ( -0.000 -0.000 0.000) 0.000 15.849 ( 0.000 0.000 0.000) 0.000 16.315 ( 0.000 0.000 0.000) 0.000 16.757 ( -0.000 -0.000 0.000) 0.000 16.800 ( 0.000 0.000 0.000) 0.000 16.894 ( -0.000 -0.000 0.000) 0.000 16.985 ( 0.000 0.000 0.000) 0.000 17.000 ( 0.000 0.000 0.000) 0.000 17.876 ( -0.000 -0.000 0.000) 0.000 17.981 ( 0.000 0.000 0.000) 0.000 18.038 ( -0.000 -0.000 0.000) 0.000 18.921 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 135 (59/78) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 1.916 0.307 -18.002) 18.107 1.151 ( 4.034 -8.742 -22.059) 24.068 1.293 ( 5.696 -2.968 16.260) 17.483 1.393 ( 6.858 -7.882 20.637) 23.131 1.749 ( 7.231 -12.562 -4.512) 15.181 1.853 ( 1.435 -8.583 -0.795) 8.739 1.937 ( 4.785 -5.147 -6.357) 9.476 2.061 ( 4.664 -8.985 -1.451) 10.227 2.104 ( 3.252 -10.531 -1.304) 11.098 2.198 ( 5.705 -5.881 0.299) 8.199 2.281 ( 4.682 -6.422 12.088) 14.467 2.605 ( 0.214 -0.932 -0.124) 0.964 2.760 ( -2.214 -5.830 -0.115) 6.237 2.781 ( 0.693 -1.174 -0.970) 1.673 2.822 ( 1.231 -1.954 2.374) 3.312 2.862 ( 2.051 -4.624 -1.245) 5.209 2.952 ( 1.428 -4.719 0.100) 4.932 3.018 ( 1.380 -7.451 0.559) 7.599 3.102 ( 2.102 1.138 -0.490) 2.440 3.151 ( 3.221 0.975 0.175) 3.369 3.233 ( 4.979 -3.039 1.336) 5.984 3.353 ( 1.494 1.479 0.486) 2.158 3.523 ( 0.425 -2.367 -1.599) 2.888 3.676 ( -0.981 1.993 -0.741) 2.342 3.847 ( -0.549 -6.804 -1.152) 6.923 4.048 ( -3.407 4.626 1.500) 5.938 4.094 ( -1.401 4.662 0.635) 4.909 4.281 ( -0.663 5.204 -5.279) 7.442 4.337 ( -1.301 7.710 0.713) 7.851 4.436 ( -2.314 5.373 -1.852) 6.137 4.568 ( -0.140 2.817 2.456) 3.740 4.746 ( -0.476 0.998 -2.042) 2.322 4.793 ( -0.298 -0.384 1.463) 1.542 4.936 ( -1.213 -3.037 1.835) 3.750 4.979 ( 0.074 -0.625 3.762) 3.815 5.254 ( -3.532 1.538 -1.068) 3.998 5.348 ( -5.346 4.036 -2.836) 7.274 5.498 ( -2.366 -3.467 0.227) 4.203 5.670 ( -3.357 4.105 -0.685) 5.348 5.751 ( -0.192 4.807 -3.420) 5.903 5.813 ( -0.228 6.755 -2.015) 7.053 5.955 ( 2.942 5.160 8.040) 9.996 6.125 ( 0.105 1.517 0.181) 1.531 6.188 ( 0.072 -1.959 -2.732) 3.363 6.227 ( 0.675 -8.469 0.666) 8.522 6.522 ( 0.902 4.970 0.556) 5.081 6.628 ( -0.114 2.434 -0.265) 2.451 6.724 ( -0.732 0.306 0.594) 0.991 6.807 ( -4.481 0.036 -3.939) 5.967 6.917 ( -0.012 2.121 1.466) 2.578 6.955 ( -1.217 -3.386 0.373) 3.617 6.989 ( 2.047 -4.193 3.123) 5.615 7.225 ( -1.518 -0.536 -1.308) 2.074 7.354 ( -1.329 3.975 0.208) 4.197 7.543 ( -2.981 5.550 0.588) 6.328 7.644 ( -4.589 9.502 -0.485) 10.563 7.844 ( 0.929 2.749 -0.824) 3.017 7.957 ( -3.234 3.673 -0.855) 4.968 8.062 ( -2.979 4.407 0.256) 5.326 8.295 ( 4.585 3.032 -1.952) 5.833 8.532 ( -0.130 -9.575 -2.079) 9.799 8.955 ( 4.341 5.957 2.377) 7.745 9.050 ( 0.052 1.721 -0.071) 1.724 9.126 ( -0.734 0.194 0.038) 0.760 9.212 ( 2.349 -5.112 -0.074) 5.626 9.639 ( -1.369 -8.984 0.009) 9.088 9.683 ( 0.916 -0.348 0.384) 1.053 9.766 ( -1.119 -0.857 0.507) 1.498 9.987 ( 2.289 -4.538 0.973) 5.175 10.434 ( -5.032 -3.971 -0.863) 6.468 10.711 ( 4.845 -1.740 3.100) 6.010 10.745 ( 0.177 -4.191 0.109) 4.196 10.940 ( 0.285 -0.224 0.142) 0.390 11.695 ( -2.196 8.487 -0.108) 8.768 12.166 ( -3.313 4.557 -1.201) 5.760 12.455 ( -0.895 -0.994 -0.789) 1.553 12.615 ( -5.691 -7.361 -1.286) 9.393 13.028 ( 4.751 1.878 -0.102) 5.110 13.204 ( 0.363 -3.021 1.371) 3.338 13.414 ( 5.333 -9.030 -0.801) 10.518 13.632 ( 5.531 -2.261 3.216) 6.786 14.958 ( 1.655 17.001 2.777) 17.306 15.122 ( -1.004 24.699 -1.527) 24.766 15.454 ( 1.208 0.621 -0.182) 1.370 15.526 ( 0.016 -1.468 0.073) 1.470 15.970 ( -4.349 -10.178 -3.368) 11.570 16.328 ( 0.614 -0.976 -0.008) 1.153 16.628 ( -8.510 7.364 -1.570) 11.363 16.834 ( 2.477 1.845 0.578) 3.143 16.904 ( 1.728 -0.742 0.074) 1.882 17.005 ( -2.206 -8.541 0.353) 8.828 17.120 ( 3.098 -8.027 1.992) 8.832 17.877 ( 3.136 3.259 -0.720) 4.580 18.015 ( 0.299 -0.584 -0.184) 0.681 18.122 ( 5.811 -6.972 -0.141) 9.077 18.774 ( -1.889 11.481 -0.349) 11.641 ======================= Grid point 136 (60/78) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 8.828 -10.291 -8.322) 15.909 1.355 ( 5.827 -14.435 -14.875) 21.531 1.558 ( 12.288 -10.002 11.503) 19.580 1.680 ( 4.215 -9.680 12.928) 16.692 1.854 ( 1.397 -2.886 0.018) 3.206 2.029 ( -0.580 -9.126 -0.674) 9.169 2.152 ( 7.985 -4.850 2.837) 9.763 2.226 ( 0.898 -9.116 0.295) 9.164 2.375 ( 8.116 -5.624 1.131) 9.939 2.405 ( 5.043 -15.442 -9.792) 18.968 2.573 ( 10.538 -8.778 -0.141) 13.716 2.641 ( 1.008 -3.308 -0.522) 3.497 2.764 ( -1.316 -1.034 0.872) 1.887 2.812 ( 0.446 -2.370 0.576) 2.479 2.891 ( 2.525 -1.993 1.568) 3.578 2.993 ( -1.851 -6.506 0.323) 6.772 3.060 ( 2.107 -4.703 -1.570) 5.387 3.141 ( 3.595 -4.213 0.444) 5.556 3.170 ( 1.326 -5.210 0.393) 5.391 3.219 ( 5.885 -4.414 0.540) 7.377 3.369 ( 6.302 -2.251 4.411) 8.015 3.435 ( 4.946 -6.065 0.840) 7.871 3.587 ( 1.876 -4.395 -0.179) 4.782 3.663 ( 2.483 -3.244 -1.557) 4.372 3.849 ( -1.945 6.121 -6.537) 9.164 3.930 ( -0.767 6.187 -1.710) 6.465 4.005 ( -2.920 -1.932 -0.102) 3.503 4.185 ( -2.780 -0.056 -1.190) 3.025 4.280 ( -2.973 4.565 0.591) 5.480 4.311 ( 2.288 1.911 3.554) 4.639 4.509 ( -1.037 4.106 2.482) 4.909 4.663 ( -2.302 5.231 -0.687) 5.757 4.763 ( -3.498 2.122 1.585) 4.388 4.933 ( -2.584 1.741 2.645) 4.087 5.008 ( -3.039 -1.007 1.056) 3.371 5.136 ( -4.534 1.992 -6.202) 7.937 5.296 ( -0.781 1.974 3.087) 3.747 5.464 ( -6.059 3.901 0.373) 7.216 5.511 ( -0.809 9.433 -8.303) 12.593 5.633 ( -2.526 6.581 2.052) 7.341 5.709 ( -2.402 2.239 0.664) 3.351 5.958 ( 3.764 -0.469 3.523) 5.177 6.083 ( -1.854 0.705 0.284) 2.004 6.232 ( 2.659 -0.441 -0.009) 2.695 6.363 ( 0.271 -5.930 -3.864) 7.083 6.459 ( 1.561 3.519 0.672) 3.908 6.575 ( -0.540 1.657 1.390) 2.229 6.698 ( -0.731 2.599 0.837) 2.827 6.765 ( -2.315 -1.025 -2.570) 3.608 6.864 ( -2.413 2.408 0.997) 3.551 6.976 ( -1.529 -0.954 1.067) 2.095 7.071 ( -0.851 -1.710 1.780) 2.610 7.168 ( -5.429 6.339 -0.343) 8.353 7.225 ( -2.601 4.788 -1.319) 5.606 7.359 ( -1.955 5.474 0.523) 5.836 7.531 ( -0.251 5.504 -0.198) 5.513 7.702 ( -2.450 5.673 -2.066) 6.515 7.927 ( -1.495 5.576 0.563) 5.801 7.997 ( -0.254 -1.942 0.128) 1.963 8.352 ( 6.754 -2.884 -1.268) 7.453 8.687 ( 0.317 -6.977 -2.349) 7.368 8.924 ( 2.894 2.330 3.299) 4.969 9.058 ( 2.531 -1.307 0.628) 2.917 9.128 ( -0.337 -1.373 -0.077) 1.416 9.343 ( 2.625 -7.003 -0.710) 7.512 9.642 ( 0.530 4.029 0.070) 4.064 9.662 ( -3.066 -0.329 -0.670) 3.155 9.874 ( -1.989 -5.493 2.823) 6.488 10.091 ( 1.859 -4.211 -0.528) 4.633 10.387 ( -4.728 0.756 -1.886) 5.146 10.720 ( 0.310 0.849 0.772) 1.188 10.859 ( -1.588 -2.577 4.175) 5.157 10.952 ( 0.501 -0.827 0.378) 1.039 11.533 ( -3.052 6.323 -0.649) 7.051 11.927 ( -4.113 12.527 -2.897) 13.499 12.536 ( 0.570 -7.004 -0.111) 7.029 12.674 ( -4.740 -4.978 0.719) 6.911 13.065 ( 1.710 -1.365 -1.426) 2.611 13.273 ( 3.144 -3.137 1.314) 4.632 13.569 ( 3.789 -3.381 -2.178) 5.525 13.728 ( 2.052 -1.397 3.321) 4.146 14.667 ( -1.624 22.502 -0.540) 22.567 14.763 ( 8.182 11.418 0.488) 14.055 15.454 ( 1.275 0.814 -0.091) 1.515 15.556 ( 0.331 -1.783 0.149) 1.819 16.043 ( -3.464 -3.672 -2.246) 5.526 16.354 ( -0.307 -0.613 0.285) 0.742 16.417 ( -6.368 5.010 -0.618) 8.126 16.815 ( 0.353 1.537 1.095) 1.920 16.916 ( 1.891 1.166 -0.091) 2.224 17.178 ( -0.831 -10.924 -0.153) 10.957 17.321 ( 3.261 -9.574 0.673) 10.137 17.827 ( 1.739 4.727 -0.077) 5.038 18.015 ( -0.444 0.207 -0.024) 0.490 18.253 ( 2.831 -0.354 -0.101) 2.855 18.612 ( 1.712 4.574 -0.633) 4.924 ======================= Grid point 137 (61/78) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 6.816 -11.729 0.223) 13.567 1.628 ( 7.705 -11.478 -4.221) 14.454 1.826 ( 1.581 -5.018 0.400) 5.276 1.888 ( 9.149 -8.807 -1.936) 12.846 2.008 ( 3.309 -7.752 9.238) 12.505 2.152 ( -1.602 -6.484 1.524) 6.850 2.287 ( 2.596 -2.265 2.604) 4.319 2.329 ( -0.734 -2.802 -1.243) 3.152 2.429 ( -2.353 3.238 -0.327) 4.016 2.532 ( 2.991 -0.502 2.248) 3.775 2.659 ( 1.260 0.241 2.973) 3.238 2.741 ( 2.183 0.008 -2.169) 3.077 2.828 ( -0.576 -2.538 -2.230) 3.427 2.961 ( 5.302 -9.274 -1.900) 10.850 2.982 ( 2.423 -5.613 -1.815) 6.378 3.065 ( -1.411 -4.063 1.109) 4.441 3.134 ( 3.745 -2.162 -0.749) 4.389 3.200 ( 3.302 -3.765 -6.021) 7.832 3.320 ( 3.502 -0.163 -0.861) 3.610 3.341 ( 4.104 -3.700 -1.648) 5.766 3.444 ( -0.089 2.384 -0.485) 2.434 3.510 ( 3.853 -3.362 0.054) 5.114 3.586 ( -1.186 3.532 1.333) 3.957 3.795 ( 0.055 -5.487 -0.328) 5.497 3.878 ( 9.178 -0.398 -0.339) 9.193 3.948 ( 0.694 -12.348 2.287) 12.577 4.035 ( 4.299 -3.714 -0.020) 5.682 4.163 ( -2.809 -0.038 -1.985) 3.440 4.198 ( -1.779 -0.633 -1.836) 2.634 4.340 ( -1.069 2.315 5.052) 5.659 4.479 ( 2.474 -1.802 3.533) 4.675 4.573 ( -2.083 1.803 2.561) 3.761 4.673 ( -7.662 2.032 3.768) 8.776 4.816 ( -3.237 6.997 -0.730) 7.744 4.968 ( -2.836 0.959 -3.485) 4.594 5.069 ( -2.817 0.816 -3.518) 4.580 5.221 ( -5.815 7.593 -0.562) 9.581 5.253 ( 0.075 8.644 -1.296) 8.741 5.355 ( -2.358 5.632 -0.687) 6.145 5.473 ( -2.603 7.749 1.154) 8.256 5.687 ( -0.740 -0.564 1.966) 2.175 6.032 ( 1.342 -1.283 0.719) 1.991 6.106 ( 0.523 -5.301 -1.960) 5.676 6.245 ( 0.653 0.078 0.431) 0.786 6.372 ( 0.766 2.639 0.120) 2.750 6.463 ( 1.787 0.406 -0.467) 1.892 6.584 ( -1.697 -3.392 -1.881) 4.234 6.662 ( 0.328 -0.204 -0.413) 0.565 6.755 ( -1.570 2.061 0.609) 2.661 6.811 ( -0.847 0.901 1.712) 2.112 6.925 ( -4.654 6.941 2.067) 8.608 7.004 ( 0.626 0.567 -0.876) 1.217 7.065 ( -1.007 1.054 0.791) 1.658 7.163 ( -2.649 1.153 -1.543) 3.275 7.289 ( -0.427 2.332 -0.390) 2.402 7.427 ( -1.241 4.212 -0.251) 4.398 7.615 ( -1.348 2.624 -0.345) 2.970 7.808 ( -1.466 4.871 0.366) 5.099 8.022 ( 0.022 -0.546 0.109) 0.558 8.477 ( 3.962 -3.887 -0.594) 5.582 8.752 ( 1.709 -1.104 -0.452) 2.084 8.938 ( 0.635 -0.263 1.101) 1.298 9.123 ( 4.991 -0.403 -0.014) 5.008 9.190 ( -0.584 -5.876 0.164) 5.907 9.480 ( 0.334 -2.691 -1.041) 2.905 9.571 ( -2.285 -1.900 0.306) 2.987 9.648 ( -0.677 0.192 -0.228) 0.740 9.897 ( -0.070 1.931 3.091) 3.645 10.139 ( 0.923 0.079 -1.024) 1.381 10.348 ( -3.399 -1.865 -1.544) 4.173 10.706 ( 0.423 1.125 -0.295) 1.238 10.815 ( -4.233 3.368 2.123) 5.811 10.979 ( 0.135 -1.235 0.241) 1.265 11.418 ( -2.658 3.166 -0.136) 4.136 11.732 ( 0.370 6.174 -1.348) 6.330 12.657 ( -0.270 -5.511 -1.287) 5.666 12.708 ( -1.606 -2.488 1.872) 3.503 13.082 ( -0.730 -0.733 -1.191) 1.578 13.381 ( 4.905 -3.210 0.829) 5.920 13.621 ( -2.099 -2.776 -0.045) 3.480 13.754 ( 2.119 0.462 0.037) 2.169 14.304 ( -0.833 16.019 -0.200) 16.042 14.709 ( 6.287 4.980 0.132) 8.021 15.451 ( 0.661 0.543 -0.015) 0.855 15.594 ( 0.685 -1.638 0.118) 1.780 16.013 ( -3.741 1.655 -0.145) 4.094 16.292 ( -2.762 0.643 -0.225) 2.845 16.404 ( 0.889 -1.142 -0.214) 1.463 16.801 ( -0.078 0.655 1.197) 1.366 16.907 ( 0.527 0.944 -0.461) 1.175 17.346 ( 0.815 -7.667 0.455) 7.724 17.496 ( 0.736 -7.362 -1.300) 7.513 17.755 ( 2.174 5.335 0.357) 5.772 18.005 ( -0.995 -0.134 -0.040) 1.005 18.206 ( -1.160 4.055 -0.026) 4.218 18.620 ( 2.945 -0.533 -0.010) 2.993 ======================= Grid point 138 (62/78) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -0.000 0.000 0.000) 0.000 1.828 ( -0.000 0.000 -0.000) 0.000 1.880 ( 0.000 -0.000 0.000) 0.000 1.997 ( 0.000 0.000 -0.000) 0.000 2.133 ( -0.000 0.000 0.000) 0.000 2.184 ( -0.000 0.000 0.000) 0.000 2.322 ( -0.000 0.000 -0.000) 0.000 2.354 ( -0.000 0.000 -0.000) 0.000 2.371 ( -0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.700 ( -0.000 0.000 0.000) 0.000 2.724 ( -0.000 0.000 -0.000) 0.000 2.830 ( -0.000 0.000 -0.000) 0.000 3.026 ( -0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.097 ( -0.000 -0.000 -0.000) 0.000 3.189 ( -0.000 0.000 -0.000) 0.000 3.289 ( 0.000 -0.000 0.000) 0.000 3.300 ( -0.000 0.000 -0.000) 0.000 3.357 ( -0.000 0.000 0.000) 0.000 3.421 ( -0.000 0.000 0.000) 0.000 3.509 ( -0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 -0.000) 0.000 3.885 ( -0.000 0.000 0.000) 0.000 3.924 ( -0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.156 ( -0.000 0.000 0.000) 0.000 4.184 ( 0.000 -0.000 -0.000) 0.000 4.208 ( -0.000 0.000 0.000) 0.000 4.305 ( -0.000 0.000 -0.000) 0.000 4.535 ( 0.000 -0.000 -0.000) 0.000 4.542 ( -0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 -0.000 0.000) 0.000 4.887 ( 0.000 0.000 -0.000) 0.000 5.032 ( 0.000 -0.000 0.000) 0.000 5.067 ( -0.000 0.000 0.000) 0.000 5.185 ( -0.000 0.000 0.000) 0.000 5.293 ( -0.000 0.000 0.000) 0.000 5.375 ( 0.000 0.000 -0.000) 0.000 5.700 ( -0.000 0.000 0.000) 0.000 6.044 ( -0.000 0.000 0.000) 0.000 6.173 ( -0.000 -0.000 0.000) 0.000 6.259 ( -0.000 0.000 -0.000) 0.000 6.340 ( -0.000 0.000 0.000) 0.000 6.465 ( -0.000 0.000 0.000) 0.000 6.611 ( -0.000 0.000 0.000) 0.000 6.673 ( -0.000 0.000 0.000) 0.000 6.719 ( -0.000 0.000 0.000) 0.000 6.781 ( -0.000 0.000 -0.000) 0.000 6.845 ( -0.000 0.000 -0.000) 0.000 7.022 ( -0.000 0.000 0.000) 0.000 7.065 ( -0.000 0.000 -0.000) 0.000 7.109 ( -0.000 0.000 0.000) 0.000 7.269 ( -0.000 0.000 0.000) 0.000 7.381 ( -0.000 0.000 0.000) 0.000 7.578 ( -0.000 0.000 0.000) 0.000 7.757 ( -0.000 0.000 0.000) 0.000 8.025 ( -0.000 0.000 0.000) 0.000 8.531 ( -0.000 0.000 0.000) 0.000 8.774 ( -0.000 0.000 0.000) 0.000 8.945 ( -0.000 0.000 0.000) 0.000 9.159 ( -0.000 0.000 0.000) 0.000 9.260 ( -0.000 0.000 0.000) 0.000 9.434 ( -0.000 0.000 0.000) 0.000 9.639 ( -0.000 -0.000 0.000) 0.000 9.652 ( -0.000 0.000 -0.000) 0.000 9.867 ( -0.000 0.000 -0.000) 0.000 10.133 ( -0.000 0.000 0.000) 0.000 10.349 ( -0.000 0.000 0.000) 0.000 10.696 ( -0.000 0.000 0.000) 0.000 10.754 ( -0.000 0.000 0.000) 0.000 10.991 ( -0.000 0.000 0.000) 0.000 11.375 ( -0.000 0.000 0.000) 0.000 11.684 ( -0.000 0.000 0.000) 0.000 12.694 ( -0.000 0.000 0.000) 0.000 12.737 ( -0.000 0.000 -0.000) 0.000 13.080 ( -0.000 0.000 0.000) 0.000 13.445 ( -0.000 0.000 0.000) 0.000 13.636 ( -0.000 0.000 0.000) 0.000 13.764 ( -0.000 0.000 -0.000) 0.000 14.143 ( -0.000 0.000 0.000) 0.000 14.696 ( -0.000 0.000 0.000) 0.000 15.449 ( -0.000 0.000 0.000) 0.000 15.615 ( -0.000 0.000 0.000) 0.000 15.969 ( -0.000 0.000 0.000) 0.000 16.279 ( -0.000 0.000 0.000) 0.000 16.420 ( -0.000 0.000 0.000) 0.000 16.797 ( -0.000 0.000 0.000) 0.000 16.899 ( -0.000 0.000 0.000) 0.000 17.432 ( -0.000 0.000 0.000) 0.000 17.561 ( -0.000 0.000 0.000) 0.000 17.714 ( -0.000 0.000 0.000) 0.000 18.002 ( -0.000 0.000 0.000) 0.000 18.154 ( -0.000 0.000 0.000) 0.000 18.643 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 144 (63/78) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 9.485 0.000 -18.079) 20.416 1.180 ( 13.515 0.000 -21.852) 25.693 1.403 ( 7.772 0.000 17.395) 19.053 1.446 ( 6.672 0.000 20.419) 21.481 1.703 ( 21.741 0.000 -16.568) 27.335 1.789 ( 1.709 0.000 -0.767) 1.873 1.918 ( 8.365 0.000 -10.911) 13.749 2.000 ( -0.710 -0.000 -0.005) 0.710 2.137 ( 13.880 0.000 3.955) 14.432 2.210 ( 7.255 0.000 -0.169) 7.257 2.362 ( 11.564 0.000 19.478) 22.652 2.607 ( 1.310 0.000 -0.941) 1.613 2.657 ( -1.717 -0.000 -0.843) 1.913 2.745 ( -0.421 -0.000 -0.986) 1.072 2.858 ( 4.766 0.000 -0.294) 4.776 2.897 ( 0.603 0.000 -0.364) 0.705 2.902 ( 6.227 0.000 2.638) 6.763 2.981 ( 3.267 0.000 0.497) 3.305 3.158 ( 3.474 0.000 3.449) 4.895 3.213 ( 5.322 0.000 -2.364) 5.823 3.257 ( 8.770 0.000 -0.069) 8.770 3.380 ( 0.448 0.000 0.595) 0.745 3.503 ( 3.348 0.000 -4.122) 5.310 3.724 ( -2.157 -0.000 -1.345) 2.542 3.737 ( -0.095 -0.000 3.189) 3.190 4.039 ( -5.442 -0.000 -2.176) 5.861 4.126 ( -3.041 -0.000 5.207) 6.030 4.273 ( -5.989 -0.000 -5.528) 8.150 4.416 ( -2.509 -0.000 -1.915) 3.157 4.458 ( -0.726 -0.000 -4.559) 4.617 4.595 ( -1.434 -0.000 3.194) 3.501 4.686 ( -3.451 -0.000 -5.242) 6.276 4.795 ( -1.470 -0.000 -0.086) 1.472 4.898 ( -0.849 -0.000 4.000) 4.089 4.989 ( -4.794 -0.000 7.343) 8.769 5.205 ( -6.463 -0.000 -7.779) 10.113 5.323 ( -2.644 -0.000 1.337) 2.963 5.435 ( -2.557 -0.000 -0.154) 2.561 5.661 ( -6.037 -0.000 3.090) 6.782 5.771 ( -1.874 -0.000 -0.475) 1.934 5.918 ( -1.248 -0.000 -4.448) 4.620 6.004 ( -2.048 -0.000 2.257) 3.048 6.126 ( -0.305 -0.000 -1.775) 1.801 6.135 ( -3.381 -0.000 -1.617) 3.748 6.216 ( 9.260 0.000 7.577) 11.965 6.596 ( -0.776 -0.000 0.361) 0.856 6.633 ( 0.338 0.000 -1.285) 1.328 6.690 ( -5.024 -0.000 -3.899) 6.359 6.768 ( -2.035 -0.000 0.982) 2.260 6.878 ( -0.626 -0.000 -0.147) 0.643 6.938 ( -1.672 -0.000 0.067) 1.673 6.997 ( 0.972 0.000 5.605) 5.689 7.197 ( -2.129 -0.000 -2.032) 2.943 7.377 ( -1.480 -0.000 0.180) 1.491 7.545 ( -8.767 -0.000 -0.242) 8.771 7.658 ( -5.444 -0.000 0.458) 5.464 7.897 ( 7.069 0.000 -0.052) 7.070 7.931 ( -9.471 -0.000 -3.497) 10.096 8.069 ( -4.489 -0.000 -0.040) 4.490 8.398 ( 1.918 0.000 -0.312) 1.943 8.423 ( 6.172 0.000 -3.245) 6.973 9.041 ( -1.881 -0.000 -1.206) 2.235 9.111 ( -0.513 -0.000 -0.019) 0.513 9.125 ( 7.557 0.000 0.244) 7.561 9.233 ( 6.574 0.000 0.117) 6.575 9.465 ( -1.104 -0.000 0.228) 1.127 9.688 ( -0.597 -0.000 0.409) 0.724 9.768 ( -3.272 -0.000 -0.000) 3.272 9.981 ( 3.195 0.000 2.319) 3.948 10.337 ( -1.820 -0.000 -0.045) 1.820 10.708 ( -0.001 -0.000 -0.112) 0.112 10.771 ( 4.655 0.000 5.074) 6.886 10.941 ( 0.480 0.000 -0.079) 0.486 11.739 ( -6.840 -0.000 -0.943) 6.905 12.170 ( 0.161 0.000 -0.394) 0.426 12.425 ( -10.617 -0.000 -5.905) 12.149 12.462 ( 0.613 0.000 0.529) 0.810 13.129 ( -0.480 -0.000 -0.108) 0.492 13.153 ( 3.447 0.000 3.163) 4.678 13.418 ( 13.371 0.000 0.209) 13.373 13.698 ( 5.646 0.000 5.147) 7.640 15.171 ( -0.010 -0.000 9.503) 9.503 15.438 ( 1.328 0.000 0.067) 1.330 15.462 ( -0.190 -0.000 -2.095) 2.104 15.508 ( -0.410 -0.000 -0.063) 0.415 15.685 ( -7.571 -0.000 -7.759) 10.841 16.328 ( 1.262 0.000 -0.005) 1.262 16.587 ( -13.788 -0.000 -2.456) 14.005 16.813 ( 1.172 0.000 -0.037) 1.173 16.887 ( -0.539 -0.000 3.035) 3.082 16.981 ( -0.390 -0.000 0.051) 0.393 17.102 ( 8.962 0.000 0.673) 8.987 17.977 ( -0.384 -0.000 -0.001) 0.384 17.984 ( 2.991 0.000 0.120) 2.994 18.144 ( 11.963 0.000 -1.516) 12.059 18.863 ( -3.715 -0.000 0.151) 3.718 ======================= Grid point 145 (64/78) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 15.619 -3.796 -9.602) 18.723 1.276 ( 18.708 -3.341 -16.329) 25.056 1.566 ( 9.558 -5.034 11.878) 16.056 1.687 ( 9.852 -6.943 15.699) 19.792 1.852 ( 4.024 -3.469 -0.474) 5.334 1.910 ( 4.350 -2.318 -0.439) 4.949 2.065 ( 9.053 -10.487 -6.305) 15.221 2.118 ( 9.872 -9.900 -6.923) 15.601 2.259 ( 10.233 -3.227 -4.550) 11.654 2.359 ( 9.245 -6.288 0.037) 11.181 2.572 ( 5.396 -2.606 8.254) 10.200 2.637 ( 8.851 -0.737 -1.779) 9.058 2.726 ( 0.328 -5.885 2.174) 6.282 2.793 ( 1.318 -2.940 0.857) 3.334 2.888 ( 2.924 -1.179 -0.501) 3.192 2.957 ( 0.991 -5.361 -0.788) 5.508 2.971 ( 7.913 0.545 4.536) 9.137 3.092 ( 5.039 -5.662 1.374) 7.703 3.165 ( 2.922 2.842 0.265) 4.084 3.223 ( 4.543 0.831 -1.178) 4.767 3.394 ( 4.281 -1.769 1.973) 5.034 3.439 ( 8.252 -3.237 0.768) 8.897 3.575 ( 7.822 -2.670 -1.511) 8.402 3.661 ( 1.655 0.383 0.337) 1.732 3.828 ( -0.657 -4.565 -0.817) 4.684 3.936 ( -6.050 2.323 -2.084) 6.808 4.064 ( -2.557 6.022 3.114) 7.246 4.148 ( -5.640 2.391 -7.373) 9.586 4.336 ( -1.036 3.370 0.116) 3.528 4.399 ( -2.169 5.129 1.927) 5.893 4.537 ( -3.610 1.535 0.337) 3.937 4.679 ( -3.967 -0.781 -3.137) 5.117 4.753 ( -4.274 2.268 0.606) 4.876 4.890 ( -11.064 -2.802 0.816) 11.442 4.932 ( -3.524 -0.464 0.048) 3.555 5.138 ( 1.952 2.422 -4.375) 5.368 5.318 ( -1.918 -0.044 4.960) 5.318 5.416 ( -5.463 -0.771 0.520) 5.541 5.596 ( -4.543 2.628 1.226) 5.390 5.710 ( -1.929 4.329 -2.573) 5.393 5.756 ( -2.377 7.104 -3.438) 8.243 6.017 ( -2.536 2.652 8.610) 9.360 6.051 ( -4.350 -0.229 -2.142) 4.854 6.202 ( 0.435 -7.389 -5.713) 9.350 6.326 ( 7.364 1.731 3.952) 8.534 6.513 ( -2.411 3.358 -1.973) 4.580 6.618 ( -2.265 1.872 1.442) 3.273 6.679 ( -0.459 -3.294 -1.398) 3.608 6.740 ( -1.387 1.403 1.103) 2.260 6.877 ( -4.037 2.003 0.909) 4.597 6.924 ( -1.741 -2.323 -0.453) 2.938 7.021 ( -2.853 -1.929 3.390) 4.832 7.165 ( -2.202 0.705 -2.275) 3.244 7.303 ( -3.480 6.013 0.238) 6.952 7.404 ( -6.420 2.985 -0.503) 7.098 7.608 ( -1.420 3.984 0.538) 4.263 7.768 ( -4.631 5.509 -2.650) 7.670 7.984 ( -0.834 2.724 -0.098) 2.850 8.001 ( 4.106 -0.636 -0.138) 4.157 8.398 ( 5.664 1.276 -1.509) 5.999 8.574 ( 6.124 -7.402 -0.701) 9.632 9.017 ( -0.892 0.190 -0.945) 1.313 9.064 ( 1.756 5.130 0.137) 5.424 9.153 ( 3.464 1.475 1.074) 3.915 9.294 ( 5.937 -2.304 -0.533) 6.391 9.587 ( -3.012 -6.110 -1.032) 6.890 9.696 ( -3.826 2.960 0.194) 4.841 9.733 ( 0.349 -6.853 2.515) 7.308 10.028 ( 0.287 -2.613 -0.062) 2.629 10.352 ( -1.871 -2.073 -0.502) 2.838 10.715 ( -1.618 -1.264 0.648) 2.153 10.821 ( -0.567 -0.509 5.307) 5.361 10.951 ( 0.647 -0.429 0.234) 0.811 11.597 ( -6.576 5.758 -1.831) 8.930 12.054 ( -5.201 9.524 -2.482) 11.131 12.402 ( -3.214 -7.642 -2.599) 8.689 12.527 ( -1.704 -5.771 0.499) 6.038 13.091 ( 1.180 1.996 0.136) 2.323 13.232 ( 1.171 -3.733 1.951) 4.372 13.572 ( 6.720 -1.981 -1.079) 7.089 13.764 ( 4.548 -0.138 5.530) 7.161 14.999 ( -3.802 17.584 -2.291) 18.135 15.136 ( 6.335 18.763 3.527) 20.115 15.486 ( 1.583 0.766 -0.165) 1.766 15.531 ( 0.493 -1.589 0.163) 1.672 15.845 ( -3.466 -13.338 -1.839) 13.903 16.347 ( -0.017 0.032 0.130) 0.135 16.398 ( -10.680 3.254 -0.997) 11.209 16.855 ( -0.727 1.384 2.486) 2.937 16.936 ( 1.209 -5.539 -0.381) 5.682 16.984 ( -0.486 -3.417 0.677) 3.517 17.245 ( 7.623 -5.171 -0.643) 9.234 17.922 ( 1.305 4.039 -0.104) 4.246 18.016 ( -0.326 -0.178 1.013) 1.079 18.266 ( 4.657 -1.715 -1.243) 5.116 18.758 ( 3.039 7.799 -1.113) 8.443 ======================= Grid point 146 (65/78) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 15.038 -8.364 -3.216) 17.505 1.547 ( 17.627 -9.395 -5.819) 20.805 1.798 ( 7.481 -5.207 -2.375) 9.419 1.883 ( 9.326 -2.741 2.305) 9.990 1.978 ( 3.925 -4.254 4.534) 7.353 2.053 ( 6.629 -7.783 7.579) 12.727 2.223 ( 0.607 -6.230 -0.568) 6.285 2.296 ( 3.876 -3.771 3.382) 6.378 2.444 ( 3.985 -2.065 -2.905) 5.347 2.563 ( 5.449 -3.528 2.484) 6.950 2.667 ( 2.036 -4.876 -0.819) 5.347 2.753 ( 1.916 -0.536 -2.163) 2.938 2.811 ( 3.582 1.229 2.064) 4.312 2.862 ( 10.551 -7.545 -3.363) 13.400 2.928 ( 2.355 -0.865 -2.621) 3.628 3.006 ( 2.010 -1.876 1.943) 3.367 3.106 ( 3.120 -3.705 -0.912) 4.929 3.191 ( 5.157 -1.914 -3.810) 6.691 3.268 ( 4.728 -6.377 -1.521) 8.083 3.304 ( 2.895 -5.372 -0.056) 6.103 3.470 ( 1.099 0.092 -2.675) 2.894 3.488 ( 2.552 -1.349 5.727) 6.414 3.634 ( -2.526 4.060 0.417) 4.799 3.774 ( 4.898 -4.150 -1.443) 6.580 3.842 ( 4.058 1.591 -1.296) 4.548 3.929 ( 3.268 -2.917 -0.856) 4.463 3.996 ( 2.264 -2.510 -1.074) 3.546 4.103 ( 2.440 -2.982 -1.303) 4.067 4.243 ( -0.958 4.067 1.850) 4.570 4.356 ( -4.077 -0.212 6.540) 7.710 4.480 ( -3.447 0.153 2.968) 4.552 4.586 ( -5.383 3.101 -1.484) 6.387 4.664 ( -3.664 2.823 0.810) 4.696 4.823 ( -7.963 -0.827 -1.667) 8.178 4.902 ( -4.624 -0.046 -1.870) 4.988 5.092 ( 0.713 3.964 -2.815) 4.914 5.250 ( -7.394 3.825 1.785) 8.514 5.356 ( -4.534 3.136 -0.405) 5.528 5.475 ( 0.685 6.797 -2.121) 7.153 5.583 ( -2.782 8.206 0.610) 8.686 5.656 ( -3.186 -0.491 1.014) 3.379 5.997 ( -1.239 -1.778 0.303) 2.188 6.054 ( -0.396 -2.506 3.577) 4.385 6.250 ( -1.575 1.482 -2.991) 3.691 6.376 ( 2.242 -4.799 -2.080) 5.690 6.465 ( -0.160 0.336 -0.781) 0.865 6.555 ( -2.291 3.714 1.741) 4.698 6.685 ( -1.544 1.811 -0.424) 2.418 6.757 ( 0.905 -0.235 -0.254) 0.969 6.802 ( -2.180 -0.631 3.034) 3.789 6.931 ( -2.928 -1.044 0.327) 3.125 7.010 ( -4.012 0.974 -0.236) 4.135 7.090 ( -1.735 2.849 0.190) 3.341 7.186 ( -0.988 4.185 -0.326) 4.312 7.318 ( -2.305 2.234 -0.401) 3.235 7.477 ( -4.823 5.272 -1.705) 7.346 7.663 ( -1.132 4.078 0.330) 4.246 7.878 ( -2.011 4.898 0.032) 5.295 8.070 ( 6.636 1.377 -0.613) 6.805 8.459 ( 4.570 -2.304 -0.583) 5.151 8.743 ( 4.954 -4.001 0.086) 6.368 8.974 ( 0.607 3.300 0.832) 3.457 9.058 ( -1.781 -3.899 -0.801) 4.360 9.187 ( 4.801 -0.440 -0.379) 4.836 9.420 ( 5.665 -5.139 -0.413) 7.660 9.551 ( -5.791 2.815 0.619) 6.469 9.626 ( -3.619 -0.441 -0.371) 3.665 9.884 ( 0.937 -5.188 3.678) 6.428 10.073 ( -2.090 -4.083 -3.214) 5.601 10.360 ( 2.504 1.026 -0.159) 2.711 10.716 ( -1.574 0.080 1.177) 1.967 10.795 ( -6.492 0.409 2.246) 6.882 10.969 ( 0.924 -0.672 0.133) 1.150 11.440 ( -5.067 4.092 -1.135) 6.611 11.832 ( -3.918 8.105 -1.851) 9.191 12.523 ( -1.152 -8.351 -1.980) 8.659 12.612 ( -1.946 -5.725 1.035) 6.134 13.078 ( 0.574 0.603 -0.252) 0.870 13.332 ( 0.781 -5.427 2.146) 5.888 13.596 ( -0.493 0.963 1.033) 1.496 13.824 ( 6.218 1.500 1.215) 6.510 14.612 ( -2.804 19.630 -1.790) 19.910 14.950 ( 7.863 13.322 0.550) 15.480 15.480 ( 1.158 1.423 -0.006) 1.835 15.569 ( 0.669 -2.002 0.280) 2.130 15.973 ( -2.227 -3.904 0.740) 4.555 16.229 ( -8.731 0.039 0.237) 8.734 16.394 ( 1.546 -1.214 -0.167) 1.973 16.825 ( -0.768 1.687 2.401) 3.034 16.947 ( 1.818 1.833 -1.300) 2.890 17.155 ( -1.052 -12.024 0.048) 12.070 17.398 ( 3.634 -5.586 -1.510) 6.833 17.862 ( 1.582 4.381 -0.121) 4.660 18.009 ( -0.204 0.650 1.160) 1.346 18.254 ( -2.275 2.936 -0.364) 3.732 18.705 ( 7.250 4.430 -1.354) 8.604 ======================= Grid point 147 (66/78) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 8.533 -3.043 -0.456) 9.071 1.844 ( 9.404 -6.254 0.247) 11.297 1.884 ( 5.563 1.364 -5.516) 7.952 1.982 ( 7.849 -3.555 -4.239) 9.603 2.123 ( 3.231 -4.334 3.063) 6.213 2.259 ( 3.979 -1.068 5.901) 7.197 2.317 ( 2.608 -3.805 0.746) 4.673 2.370 ( 2.474 1.327 2.403) 3.696 2.411 ( 3.016 5.392 1.011) 6.260 2.579 ( 1.308 3.131 -0.915) 3.514 2.686 ( -0.808 1.841 2.278) 3.038 2.739 ( 0.417 1.959 -2.469) 3.179 2.840 ( 0.183 -2.773 2.720) 3.888 2.931 ( -1.938 -3.554 0.272) 4.057 3.055 ( 0.095 -2.953 0.944) 3.102 3.124 ( 1.449 -0.956 -1.359) 2.205 3.194 ( 5.762 -3.525 -1.143) 6.851 3.255 ( 4.348 -0.521 -3.203) 5.426 3.315 ( 0.794 -0.757 -5.577) 5.684 3.371 ( -1.388 2.708 -0.566) 3.096 3.437 ( 0.371 0.965 1.141) 1.540 3.513 ( -3.090 2.108 1.146) 3.912 3.580 ( -0.074 -1.896 0.070) 1.899 3.824 ( 1.857 -4.294 -0.271) 4.686 3.886 ( -6.736 0.760 -1.904) 7.041 4.012 ( 4.561 -11.367 -2.490) 12.499 4.093 ( 5.081 1.260 0.440) 5.254 4.170 ( 0.074 -0.877 -0.767) 1.168 4.269 ( 3.112 2.115 2.986) 4.804 4.368 ( -3.793 0.624 3.265) 5.043 4.488 ( 4.487 -4.217 2.369) 6.598 4.562 ( -0.495 -0.817 2.788) 2.947 4.607 ( -0.980 -1.824 4.391) 4.855 4.732 ( -4.805 2.826 -3.102) 6.379 4.853 ( -2.330 -1.595 -4.622) 5.416 5.029 ( 0.480 0.074 -1.499) 1.576 5.112 ( -3.524 5.321 -1.317) 6.517 5.223 ( -2.197 4.670 -0.323) 5.171 5.368 ( 2.133 6.139 0.992) 6.574 5.413 ( -3.985 6.295 0.954) 7.511 5.674 ( -2.276 -2.263 0.750) 3.296 6.028 ( -0.779 -1.902 -0.462) 2.106 6.132 ( 2.209 -3.426 0.789) 4.152 6.219 ( -2.774 -2.241 -0.407) 3.589 6.397 ( -0.914 4.055 2.749) 4.983 6.482 ( 1.041 -0.616 -2.600) 2.868 6.551 ( 0.683 -6.417 -1.632) 6.656 6.612 ( -3.558 2.101 -0.401) 4.151 6.722 ( -1.618 0.538 0.693) 1.840 6.836 ( 0.724 2.677 0.534) 2.824 6.868 ( -2.731 2.647 3.268) 5.014 6.990 ( -1.668 -1.275 -2.950) 3.621 7.079 ( 0.954 -0.093 1.707) 1.958 7.116 ( 0.877 1.013 -0.449) 1.413 7.274 ( -0.670 0.930 -0.767) 1.379 7.369 ( -3.579 1.137 -0.920) 3.866 7.584 ( -2.492 2.215 0.071) 3.335 7.792 ( 0.300 3.609 0.148) 3.624 8.090 ( 6.504 3.148 -0.973) 7.291 8.533 ( 2.111 -1.183 0.762) 2.537 8.788 ( 0.891 1.395 -0.865) 1.868 8.952 ( 0.164 0.330 0.814) 0.893 9.099 ( -4.532 -3.054 -0.275) 5.472 9.260 ( 3.704 -2.511 0.085) 4.476 9.436 ( -3.017 1.869 0.773) 3.633 9.588 ( 2.427 -4.834 -0.634) 5.446 9.613 ( -0.687 -2.448 -1.009) 2.735 9.930 ( 1.066 2.726 3.557) 4.606 10.099 ( -1.953 -2.422 -4.204) 5.230 10.377 ( 4.311 0.597 0.762) 4.418 10.682 ( -4.688 -0.726 1.282) 4.914 10.749 ( -0.373 0.620 0.013) 0.724 10.991 ( 1.083 -0.558 -0.192) 1.233 11.356 ( -3.576 0.121 0.028) 3.578 11.691 ( -3.485 3.444 -0.873) 4.977 12.631 ( -0.608 -5.313 -1.091) 5.458 12.697 ( -0.957 -4.786 0.505) 4.907 13.081 ( 0.825 -0.282 -0.108) 0.878 13.414 ( -3.039 -2.349 3.293) 5.059 13.596 ( 0.419 -2.316 -0.072) 2.355 13.840 ( 5.750 3.582 -0.067) 6.775 14.281 ( -1.080 14.376 -0.651) 14.431 14.797 ( 2.149 9.914 -0.746) 10.172 15.464 ( 0.587 1.237 0.091) 1.372 15.607 ( 0.338 -1.197 0.214) 1.262 15.969 ( -0.585 0.264 1.047) 1.228 16.217 ( -4.595 -4.269 0.640) 6.305 16.423 ( 1.019 -0.295 -0.072) 1.063 16.801 ( -0.768 0.757 0.737) 1.306 16.929 ( 2.113 1.865 -0.792) 2.928 17.344 ( -0.452 -9.671 -0.203) 9.684 17.481 ( -1.678 -3.167 -2.137) 4.173 17.798 ( 1.548 4.974 0.596) 5.243 18.014 ( 1.570 -0.243 1.207) 1.995 18.171 ( -2.130 2.817 0.274) 3.542 18.696 ( 4.422 3.526 -1.312) 5.806 ======================= Grid point 148 (67/78) ======================= q-point: (-0.38 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -3.071 8.510 -3.111) 9.567 1.795 ( 5.163 8.524 -0.464) 9.977 1.964 ( 4.374 4.271 2.579) 6.635 2.024 ( -1.178 12.295 0.146) 12.352 2.106 ( 2.762 4.484 -3.656) 6.411 2.268 ( -3.294 5.133 -2.600) 6.630 2.318 ( 3.065 3.959 -0.849) 5.079 2.342 ( 6.378 -1.910 2.452) 7.095 2.438 ( 3.701 0.001 2.346) 4.382 2.550 ( -0.822 3.659 -1.505) 4.040 2.662 ( 2.469 0.965 -2.671) 3.763 2.723 ( -1.233 -0.471 2.813) 3.108 2.876 ( 0.496 -0.002 2.014) 2.074 2.964 ( -2.436 -3.554 -3.162) 5.345 3.034 ( -3.372 4.416 -0.303) 5.564 3.105 ( -0.752 1.231 -0.057) 1.444 3.183 ( -5.689 1.563 1.065) 5.995 3.237 ( -2.620 3.717 -0.115) 4.550 3.312 ( 2.465 0.365 2.248) 3.356 3.364 ( -2.802 2.469 5.100) 6.321 3.402 ( -1.051 -0.308 1.309) 1.707 3.490 ( -1.366 -0.855 1.442) 2.163 3.559 ( -2.135 1.710 -2.251) 3.543 3.784 ( -7.198 -0.563 -0.903) 7.277 3.929 ( 2.041 -1.608 -0.852) 2.735 4.014 ( -1.369 8.669 -1.131) 8.849 4.148 ( -2.550 2.132 -4.822) 5.857 4.202 ( 3.325 5.859 -0.527) 6.758 4.250 ( 2.124 -0.752 3.925) 4.526 4.310 ( 4.777 -3.446 1.912) 6.193 4.486 ( -4.424 5.243 -1.254) 6.974 4.597 ( 0.391 -0.042 -5.977) 5.990 4.638 ( -4.012 -1.242 -1.288) 4.393 4.722 ( 5.464 -7.000 3.852) 9.679 4.944 ( 2.974 -2.885 -0.578) 4.183 5.071 ( 2.846 -4.939 -1.043) 5.795 5.119 ( 3.613 -5.412 1.581) 6.696 5.193 ( 1.040 -2.380 0.348) 2.620 5.322 ( 0.499 -0.218 1.644) 1.732 5.373 ( 0.854 -3.856 1.429) 4.200 5.674 ( -1.631 -0.935 -0.924) 2.095 6.032 ( -0.852 0.443 -1.320) 1.632 6.184 ( -4.970 0.150 -1.781) 5.282 6.223 ( 3.466 0.577 2.867) 4.535 6.341 ( -0.391 0.581 2.274) 2.380 6.468 ( -2.080 2.158 -0.436) 3.028 6.586 ( 0.494 -1.539 0.312) 1.646 6.680 ( 0.285 -5.196 -1.553) 5.431 6.734 ( 1.185 -0.613 -1.653) 2.124 6.779 ( -0.078 0.092 0.552) 0.565 6.831 ( -2.223 -2.490 0.800) 3.433 6.985 ( -0.253 -1.247 0.086) 1.275 7.058 ( -0.640 0.607 -0.937) 1.287 7.196 ( 4.562 -1.025 1.439) 4.893 7.258 ( -0.723 -0.666 0.320) 1.034 7.357 ( -1.769 -3.062 -0.944) 3.661 7.579 ( 0.179 -3.282 -0.007) 3.287 7.763 ( 0.469 -0.114 -0.189) 0.518 8.092 ( 6.326 3.534 -0.925) 7.305 8.510 ( -3.565 3.849 0.202) 5.251 8.763 ( 0.257 0.653 1.175) 1.369 8.947 ( -0.097 0.945 -0.146) 0.961 9.070 ( -4.827 -0.150 -0.043) 4.829 9.273 ( -0.904 2.673 -0.310) 2.839 9.464 ( 1.678 -3.914 -0.599) 4.300 9.606 ( -2.304 -1.313 -0.221) 2.661 9.688 ( 3.195 1.798 0.530) 3.704 9.858 ( -0.423 2.558 -0.448) 2.631 10.113 ( -0.029 -1.680 -1.296) 2.122 10.428 ( 4.233 -0.390 0.198) 4.255 10.686 ( -1.324 -1.225 3.554) 3.985 10.766 ( 1.734 -2.863 -2.229) 4.021 11.002 ( 1.025 0.738 -0.413) 1.329 11.371 ( -0.283 -4.073 -0.037) 4.083 11.632 ( -4.377 -1.715 0.364) 4.715 12.695 ( 0.215 -2.256 0.302) 2.286 12.733 ( -0.249 0.378 -0.766) 0.890 13.105 ( 1.794 -0.608 0.564) 1.977 13.368 ( -5.742 2.378 1.966) 6.518 13.656 ( 1.083 -1.522 -1.208) 2.225 13.814 ( 3.521 5.029 0.639) 6.173 14.137 ( -0.352 -1.132 -0.412) 1.255 14.660 ( -2.699 4.556 -0.273) 5.302 15.450 ( 0.042 0.736 0.061) 0.740 15.609 ( -0.499 0.742 0.085) 0.899 16.010 ( 3.559 -2.671 0.005) 4.450 16.253 ( -2.848 -3.764 1.288) 4.893 16.420 ( 0.047 1.155 0.051) 1.157 16.790 ( -0.333 -0.246 -0.646) 0.767 16.919 ( 1.693 1.421 -0.203) 2.220 17.402 ( -2.493 2.125 -0.941) 3.408 17.535 ( -1.409 -6.048 -0.908) 6.276 17.715 ( -0.049 5.101 1.262) 5.255 18.039 ( 2.267 1.136 1.120) 2.772 18.151 ( -0.301 -2.494 -0.027) 2.513 18.652 ( 1.085 3.976 -1.121) 4.271 ======================= Grid point 149 (68/78) ======================= q-point: (-0.25 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -3.534 13.013 0.163) 13.485 1.623 ( -3.122 14.579 -0.814) 14.932 1.726 ( 2.463 18.195 7.333) 19.771 1.849 ( 0.716 13.185 -6.588) 14.756 1.962 ( 2.452 8.678 -1.334) 9.116 2.135 ( -6.598 3.991 -3.131) 8.323 2.202 ( 0.424 9.139 -0.510) 9.163 2.357 ( -1.402 6.772 -1.984) 7.194 2.408 ( -1.389 3.614 1.657) 4.212 2.552 ( 5.186 0.172 0.328) 5.200 2.636 ( -1.628 6.005 -0.418) 6.235 2.697 ( -0.970 1.213 1.082) 1.893 2.860 ( 0.358 5.024 2.895) 5.809 2.896 ( -1.326 3.339 -1.290) 3.817 2.938 ( -2.847 8.758 3.291) 9.780 3.036 ( -3.506 -1.803 0.696) 4.003 3.113 ( 1.113 5.120 -0.530) 5.266 3.156 ( -5.950 2.130 2.054) 6.645 3.243 ( -2.335 7.967 -2.776) 8.754 3.287 ( 0.286 3.646 0.840) 3.753 3.372 ( 0.317 4.601 -4.131) 6.191 3.478 ( -4.152 0.242 1.939) 4.589 3.581 ( -0.368 -3.805 1.876) 4.258 3.711 ( -4.108 2.174 -0.323) 4.659 3.837 ( 2.448 0.606 -0.437) 2.559 3.944 ( 0.727 12.652 -0.872) 12.703 4.032 ( 1.216 -1.458 4.507) 4.891 4.197 ( -0.964 -1.436 -3.213) 3.649 4.270 ( 0.110 2.156 1.641) 2.712 4.316 ( 2.924 3.147 -0.492) 4.323 4.419 ( -2.008 -3.423 -2.513) 4.698 4.614 ( 2.944 -2.533 -1.380) 4.121 4.692 ( -1.784 -6.026 -0.714) 6.325 4.919 ( 4.847 -4.379 -0.866) 6.589 4.983 ( -1.855 -3.986 0.187) 4.400 5.134 ( 1.424 -2.492 1.005) 3.042 5.249 ( 1.173 -3.713 -1.046) 4.032 5.355 ( 3.850 -10.607 3.012) 11.679 5.425 ( 1.661 -7.165 1.685) 7.545 5.516 ( 2.257 -8.163 -0.200) 8.471 5.692 ( 0.626 -2.065 -0.983) 2.371 5.961 ( -3.609 4.866 -0.951) 6.132 6.098 ( -0.854 2.095 -0.208) 2.271 6.248 ( 1.327 2.328 0.258) 2.692 6.360 ( -1.048 -3.475 -0.535) 3.669 6.430 ( -1.721 -0.351 2.638) 3.169 6.601 ( -0.145 3.188 -1.073) 3.367 6.655 ( 0.275 -0.404 0.161) 0.515 6.778 ( 1.097 -2.305 0.465) 2.595 6.829 ( 0.725 -3.727 -0.807) 3.881 6.972 ( 0.007 -4.093 -0.095) 4.094 7.031 ( 2.930 -7.490 -1.035) 8.109 7.074 ( -0.144 -3.307 0.210) 3.316 7.200 ( 0.608 -0.184 -0.133) 0.649 7.311 ( 0.919 -2.166 1.004) 2.558 7.425 ( -0.624 -5.981 -0.319) 6.022 7.655 ( 1.557 -3.079 0.831) 3.549 7.821 ( 0.187 -6.189 -0.607) 6.221 8.079 ( 4.395 4.276 -0.573) 6.158 8.363 ( -6.109 5.281 0.307) 8.081 8.782 ( 2.948 0.653 3.448) 4.583 8.900 ( -2.283 3.063 -2.789) 4.730 9.031 ( -2.602 -0.031 -0.745) 2.707 9.195 ( -0.046 4.467 -0.237) 4.473 9.470 ( -0.415 7.672 -0.099) 7.684 9.566 ( -1.588 -2.215 0.213) 2.733 9.691 ( 2.077 -0.075 0.265) 2.096 9.886 ( 0.124 -3.388 -0.889) 3.505 10.127 ( 0.041 0.935 -0.184) 0.954 10.454 ( 3.610 1.591 0.798) 4.025 10.702 ( -0.258 -0.500 1.044) 1.186 10.847 ( 0.856 -3.810 -2.275) 4.520 10.979 ( 0.069 2.145 -0.208) 2.156 11.464 ( 1.579 -4.422 -0.046) 4.696 11.717 ( -1.282 -12.345 1.576) 12.511 12.650 ( -0.665 6.191 -0.138) 6.228 12.744 ( 1.904 -0.520 -0.383) 2.010 13.114 ( 0.975 2.817 0.910) 3.117 13.269 ( -4.157 2.094 0.060) 4.655 13.631 ( -0.541 4.285 -0.070) 4.319 13.752 ( 0.789 3.510 -0.204) 3.604 14.313 ( 0.045 -17.193 0.000) 17.193 14.595 ( -3.462 -1.358 -0.082) 3.720 15.440 ( -0.337 0.194 0.035) 0.390 15.583 ( -0.295 1.564 -0.030) 1.592 16.089 ( 2.572 -1.346 0.352) 2.924 16.328 ( 0.652 -6.328 0.549) 6.385 16.391 ( -0.476 1.358 0.178) 1.450 16.797 ( 0.176 -0.695 -0.541) 0.898 16.904 ( 0.028 1.193 -0.211) 1.211 17.302 ( -1.987 5.274 -0.709) 5.681 17.497 ( 0.066 9.597 0.779) 9.629 17.720 ( -0.877 -5.506 -0.139) 5.577 18.031 ( 0.860 1.270 0.415) 1.589 18.213 ( -0.235 -3.102 0.025) 3.111 18.588 ( -0.314 2.436 -0.423) 2.492 ======================= Grid point 150 (69/78) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 7.392 0.000) 7.392 1.341 ( -0.000 11.166 0.000) 11.166 1.468 ( -0.000 17.579 -0.000) 17.579 1.512 ( 0.000 16.207 0.000) 16.207 1.885 ( 0.000 5.225 0.000) 5.225 2.003 ( 0.000 5.081 -0.000) 5.081 2.031 ( 0.000 10.598 0.000) 10.598 2.199 ( -0.000 8.582 0.000) 8.582 2.286 ( 0.000 8.550 0.000) 8.550 2.413 ( 0.000 16.903 -0.000) 16.903 2.428 ( 0.000 15.099 0.000) 15.099 2.647 ( -0.000 3.864 0.000) 3.864 2.781 ( -0.000 0.483 0.000) 0.483 2.813 ( -0.000 3.123 0.000) 3.123 2.882 ( -0.000 2.203 0.000) 2.203 3.001 ( -0.000 4.761 0.000) 4.761 3.037 ( -0.000 9.107 0.000) 9.107 3.087 ( 0.000 -0.937 0.000) 0.937 3.102 ( -0.000 2.003 0.000) 2.003 3.196 ( 0.000 7.848 0.000) 7.848 3.275 ( -0.000 5.206 -0.000) 5.206 3.361 ( 0.000 5.753 0.000) 5.753 3.576 ( -0.000 3.926 0.000) 3.926 3.674 ( 0.000 1.155 0.000) 1.155 3.899 ( 0.000 -10.632 0.000) 10.632 3.965 ( 0.000 -0.212 0.000) 0.212 4.025 ( 0.000 -0.575 0.000) 0.575 4.201 ( -0.000 -4.344 0.000) 4.344 4.235 ( -0.000 -0.504 0.000) 0.504 4.386 ( 0.000 -4.258 0.000) 4.258 4.476 ( -0.000 -5.094 0.000) 5.094 4.698 ( 0.000 -4.241 0.000) 4.241 4.768 ( -0.000 -3.652 0.000) 3.652 4.946 ( 0.000 0.462 0.000) 0.462 5.018 ( -0.000 0.766 0.000) 0.766 5.234 ( -0.000 -4.796 0.000) 4.796 5.301 ( -0.000 -2.457 0.000) 2.457 5.542 ( 0.000 -2.781 -0.000) 2.781 5.574 ( -0.000 -9.935 0.000) 9.935 5.647 ( 0.000 -6.376 0.000) 6.376 5.735 ( 0.000 -2.007 0.000) 2.007 5.866 ( 0.000 0.225 0.000) 0.225 6.097 ( 0.000 -1.343 0.000) 1.343 6.209 ( 0.000 1.446 0.000) 1.446 6.377 ( -0.000 7.204 0.000) 7.204 6.430 ( -0.000 -4.686 0.000) 4.686 6.574 ( 0.000 -2.467 0.000) 2.467 6.701 ( -0.000 -2.599 0.000) 2.599 6.828 ( 0.000 -1.681 0.000) 1.681 6.875 ( -0.000 -1.664 0.000) 1.664 6.979 ( 0.000 0.626 0.000) 0.626 7.059 ( 0.000 2.638 0.000) 2.638 7.230 ( 0.000 -4.005 0.000) 4.005 7.270 ( 0.000 -5.817 0.000) 5.817 7.387 ( -0.000 -9.905 0.000) 9.905 7.528 ( -0.000 -5.541 0.000) 5.541 7.742 ( -0.000 -6.511 0.000) 6.511 7.932 ( 0.000 -4.235 0.000) 4.235 8.029 ( -0.000 1.868 0.000) 1.868 8.264 ( -0.000 1.936 0.000) 1.936 8.726 ( 0.000 10.458 0.000) 10.458 8.851 ( 0.000 -2.903 0.000) 2.903 9.023 ( -0.000 -0.813 0.000) 0.813 9.142 ( 0.000 1.595 0.000) 1.595 9.318 ( -0.000 7.743 0.000) 7.743 9.616 ( -0.000 -3.340 0.000) 3.340 9.705 ( 0.000 -0.333 0.000) 0.333 9.892 ( -0.000 4.792 0.000) 4.792 10.061 ( -0.000 5.349 0.000) 5.349 10.475 ( -0.000 -1.217 0.000) 1.217 10.701 ( -0.000 0.325 0.000) 0.325 10.848 ( 0.000 4.445 0.000) 4.445 10.946 ( -0.000 1.012 0.000) 1.012 11.563 ( 0.000 -6.701 0.000) 6.701 11.996 ( 0.000 -16.096 0.000) 16.096 12.525 ( -0.000 6.442 0.000) 6.442 12.745 ( -0.000 2.600 0.000) 2.600 13.032 ( 0.000 4.764 0.000) 4.764 13.232 ( -0.000 0.961 0.000) 0.961 13.527 ( 0.000 6.132 0.000) 6.132 13.685 ( 0.000 5.327 0.000) 5.327 14.675 ( -0.000 -11.416 0.000) 11.416 14.687 ( 0.000 -23.730 0.000) 23.730 15.440 ( 0.000 -0.356 0.000) 0.356 15.553 ( -0.000 1.631 0.000) 1.631 16.094 ( 0.000 2.405 0.000) 2.405 16.348 ( -0.000 1.633 0.000) 1.633 16.505 ( -0.000 -10.428 0.000) 10.428 16.805 ( -0.000 -0.093 0.000) 0.093 16.888 ( 0.000 0.073 0.000) 0.073 17.181 ( 0.000 7.553 0.000) 7.553 17.290 ( 0.000 12.852 0.000) 12.852 17.806 ( -0.000 -4.208 0.000) 4.208 18.020 ( -0.000 0.495 0.000) 0.495 18.207 ( 0.000 3.936 0.000) 3.936 18.610 ( 0.000 -6.076 0.000) 6.076 ======================= Grid point 154 (70/78) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 20.669 0.000 -4.598) 21.175 1.384 ( 18.338 0.000 -15.902) 24.273 1.657 ( 7.298 0.000 7.386) 10.383 1.721 ( 6.473 0.000 11.917) 13.562 1.849 ( 5.402 0.000 3.452) 6.410 2.006 ( 10.001 0.000 0.526) 10.015 2.023 ( 2.860 0.000 0.156) 2.864 2.154 ( 22.305 0.000 -10.631) 24.709 2.336 ( 4.466 0.000 -1.562) 4.731 2.375 ( 13.980 0.000 -4.514) 14.690 2.598 ( -3.404 -0.000 -0.924) 3.527 2.632 ( 5.529 0.000 2.298) 5.988 2.739 ( -0.008 -0.000 -0.374) 0.374 2.848 ( 17.782 0.000 6.605) 18.969 2.902 ( 0.075 0.000 0.007) 0.075 2.929 ( 3.939 0.000 -2.431) 4.629 3.072 ( 5.383 0.000 -0.232) 5.388 3.112 ( 9.618 0.000 2.001) 9.824 3.211 ( -0.368 -0.000 3.217) 3.238 3.358 ( 8.178 0.000 -0.458) 8.191 3.434 ( 5.911 0.000 3.549) 6.895 3.490 ( 13.662 0.000 -0.669) 13.679 3.635 ( 11.474 0.000 -2.669) 11.780 3.690 ( -0.926 -0.000 1.351) 1.638 3.753 ( -0.358 -0.000 3.304) 3.324 3.902 ( -3.769 -0.000 -2.117) 4.323 4.062 ( -6.321 -0.000 -3.941) 7.449 4.117 ( -4.831 -0.000 4.599) 6.670 4.364 ( -3.883 -0.000 1.600) 4.199 4.400 ( -1.361 -0.000 -5.948) 6.102 4.539 ( -7.400 -0.000 -6.119) 9.602 4.575 ( -3.131 -0.000 3.790) 4.916 4.732 ( -10.754 -0.000 -3.083) 11.188 4.753 ( -2.496 -0.000 -0.139) 2.499 4.875 ( -4.778 -0.000 -2.140) 5.235 5.166 ( -0.862 -0.000 -1.271) 1.536 5.299 ( -4.369 -0.000 5.353) 6.910 5.365 ( -4.132 -0.000 0.095) 4.134 5.556 ( -7.585 -0.000 3.215) 8.239 5.714 ( -3.415 -0.000 -0.400) 3.438 5.806 ( -5.139 -0.000 -4.082) 6.563 5.969 ( -2.841 -0.000 2.167) 3.573 6.069 ( -0.433 -0.000 1.198) 1.274 6.099 ( -0.916 -0.000 -1.924) 2.131 6.430 ( 1.271 0.000 -0.353) 1.319 6.499 ( -2.812 -0.000 -2.101) 3.510 6.584 ( -0.669 -0.000 0.718) 0.982 6.673 ( 2.397 0.000 1.909) 3.064 6.745 ( -1.971 -0.000 3.235) 3.788 6.860 ( -1.151 -0.000 0.039) 1.152 6.895 ( -2.236 -0.000 -0.257) 2.251 6.966 ( -5.153 -0.000 1.558) 5.383 7.149 ( -2.042 -0.000 -1.735) 2.680 7.345 ( -1.686 -0.000 0.139) 1.692 7.345 ( -5.459 -0.000 -0.326) 5.469 7.612 ( -6.401 -0.000 -1.202) 6.513 7.768 ( -2.850 -0.000 -0.086) 2.852 7.988 ( -2.552 -0.000 -0.509) 2.602 8.061 ( 7.994 0.000 -0.163) 7.996 8.471 ( 6.176 0.000 -0.404) 6.189 8.592 ( 10.316 0.000 -0.102) 10.316 8.995 ( -0.853 -0.000 -2.118) 2.284 9.100 ( -0.384 -0.000 -0.043) 0.387 9.276 ( 5.651 0.000 0.084) 5.651 9.366 ( 7.290 0.000 -1.969) 7.551 9.435 ( -2.121 -0.000 0.307) 2.144 9.667 ( -6.723 -0.000 0.080) 6.724 9.690 ( 0.374 0.000 1.869) 1.906 10.015 ( -0.503 -0.000 0.966) 1.089 10.294 ( -2.157 -0.000 -0.015) 2.157 10.685 ( -1.838 -0.000 0.255) 1.856 10.825 ( -3.205 -0.000 3.686) 4.885 10.952 ( 0.621 0.000 -0.181) 0.647 11.564 ( -8.099 -0.000 -2.433) 8.457 12.174 ( 0.438 0.000 -0.051) 0.441 12.182 ( -9.223 -0.000 -5.658) 10.820 12.478 ( 0.541 0.000 0.212) 0.581 13.116 ( -0.621 -0.000 -0.074) 0.626 13.213 ( 1.062 0.000 2.576) 2.787 13.611 ( 2.673 0.000 1.493) 3.062 13.842 ( 7.415 0.000 4.455) 8.651 15.102 ( -7.503 -0.000 -7.206) 10.403 15.442 ( 0.568 0.000 2.798) 2.855 15.471 ( 1.599 0.000 0.105) 1.603 15.498 ( -0.301 -0.000 -0.096) 0.316 15.675 ( 3.020 0.000 6.211) 6.906 16.305 ( -11.525 -0.000 0.078) 11.525 16.361 ( 1.891 0.000 -0.004) 1.891 16.842 ( 1.552 0.000 -0.072) 1.554 16.893 ( -1.887 -0.000 5.001) 5.346 16.971 ( -0.548 -0.000 0.084) 0.555 17.288 ( 9.465 0.000 -4.169) 10.342 17.967 ( -0.557 -0.000 -0.001) 0.557 18.016 ( 0.623 0.000 1.966) 2.062 18.277 ( 0.870 0.000 -2.060) 2.237 18.870 ( 4.913 0.000 -0.982) 5.010 ======================= Grid point 155 (71/78) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 17.664 -1.333 -4.419) 18.258 1.590 ( 16.236 -4.859 -4.006) 17.414 1.769 ( 7.367 -5.596 -4.238) 10.176 1.856 ( 2.882 -5.164 1.311) 6.057 2.026 ( 8.276 -7.457 7.830) 13.616 2.058 ( 9.018 1.107 2.779) 9.501 2.148 ( 5.010 -4.545 2.025) 7.061 2.274 ( 2.768 -1.826 2.697) 4.274 2.427 ( 3.043 -5.144 -1.217) 6.099 2.554 ( 5.697 -1.636 -0.685) 5.967 2.593 ( 5.148 -3.881 -1.395) 6.597 2.748 ( 3.643 -3.127 -0.349) 4.814 2.830 ( 8.975 -6.845 -3.232) 11.741 2.889 ( 2.141 0.966 -1.283) 2.676 2.953 ( 3.651 -0.115 -0.225) 3.659 3.022 ( 9.431 -0.628 1.862) 9.633 3.133 ( 5.829 -0.523 0.063) 5.853 3.193 ( 3.365 -1.011 -4.348) 5.590 3.251 ( 4.135 -2.040 -0.004) 4.611 3.342 ( 7.944 6.137 -1.091) 10.097 3.492 ( 3.250 0.461 2.822) 4.329 3.563 ( 5.075 4.615 1.116) 6.950 3.684 ( 2.815 2.074 0.185) 3.502 3.755 ( 0.650 -1.531 1.854) 2.490 3.855 ( 1.678 -4.407 0.268) 4.723 3.935 ( 8.290 -0.829 -1.461) 8.459 3.996 ( 1.842 -2.691 -2.143) 3.902 4.092 ( 1.506 -0.622 3.603) 3.955 4.286 ( -3.302 2.031 -0.184) 3.881 4.336 ( -5.227 3.083 2.599) 6.601 4.421 ( -7.082 -0.042 -1.821) 7.312 4.566 ( -6.838 0.266 -1.306) 6.967 4.651 ( -3.405 -0.352 -0.657) 3.485 4.713 ( -4.097 -0.783 -0.769) 4.241 4.841 ( -5.604 -1.453 -2.125) 6.167 5.130 ( -5.520 0.283 0.549) 5.555 5.242 ( -4.677 3.563 -0.546) 5.905 5.322 ( -4.645 -0.970 1.782) 5.068 5.491 ( -4.948 0.080 0.244) 4.955 5.634 ( -4.546 3.333 -0.974) 5.721 5.695 ( -3.327 4.593 -1.481) 5.861 5.994 ( -0.469 -1.460 -0.214) 1.549 6.013 ( -2.432 1.342 6.797) 7.342 6.174 ( 0.507 -5.499 -3.474) 6.524 6.342 ( -4.388 1.984 -3.922) 6.211 6.497 ( 0.854 1.041 0.135) 1.353 6.581 ( -1.306 0.692 1.300) 1.969 6.699 ( -0.787 3.401 1.854) 3.952 6.749 ( 0.964 -1.744 1.435) 2.456 6.826 ( 1.433 1.800 2.247) 3.216 6.885 ( -1.481 -1.034 -0.707) 1.940 6.954 ( -3.520 -2.593 -0.188) 4.376 7.101 ( -3.225 1.218 -1.554) 3.781 7.269 ( -0.188 4.623 1.173) 4.773 7.321 ( -2.097 1.289 -0.245) 2.473 7.489 ( -7.792 3.711 -2.541) 8.997 7.712 ( -3.505 3.174 0.682) 4.777 7.943 ( 0.221 3.423 0.203) 3.436 8.147 ( 6.690 -1.186 -0.423) 6.807 8.514 ( 7.398 2.381 -0.325) 7.778 8.732 ( 7.954 -3.804 0.659) 8.841 8.986 ( -0.569 -0.065 -2.412) 2.479 9.080 ( 0.479 3.604 0.143) 3.638 9.220 ( 1.810 2.228 -0.949) 3.023 9.440 ( 8.043 -0.799 0.302) 8.088 9.512 ( -4.573 -3.698 0.284) 5.888 9.573 ( -6.134 1.508 -0.244) 6.322 9.779 ( 1.816 -7.544 1.884) 7.985 10.007 ( -1.988 -0.706 0.399) 2.147 10.335 ( -0.231 -5.052 -0.262) 5.064 10.677 ( -2.941 -1.275 0.637) 3.268 10.765 ( -5.440 2.273 0.894) 5.963 10.965 ( 0.731 -0.795 -0.105) 1.085 11.447 ( -6.199 3.450 -1.711) 7.298 11.935 ( -4.915 9.552 -2.768) 11.093 12.329 ( -1.763 -10.512 -1.942) 10.834 12.517 ( -0.244 -3.682 0.164) 3.694 13.098 ( -0.139 1.066 0.077) 1.078 13.259 ( -0.095 -3.423 1.889) 3.911 13.618 ( -0.651 0.966 3.066) 3.280 13.924 ( 7.649 1.037 2.121) 8.005 14.871 ( -3.950 13.944 -4.706) 15.237 15.266 ( 2.877 13.877 1.163) 14.219 15.505 ( 0.470 -0.434 -0.063) 0.643 15.542 ( 0.323 -1.476 -0.179) 1.521 15.827 ( -1.497 -10.028 3.536) 10.738 16.179 ( -7.029 3.629 1.926) 8.142 16.391 ( 1.773 -1.035 -0.005) 2.053 16.851 ( -1.403 1.364 2.766) 3.389 16.951 ( -0.099 -5.883 0.886) 5.950 16.982 ( 0.269 -2.818 -0.044) 2.831 17.372 ( 6.089 -1.821 -4.111) 7.569 17.934 ( 0.110 2.751 -0.138) 2.757 18.027 ( 0.678 0.495 1.797) 1.983 18.256 ( -2.851 0.729 -1.172) 3.168 18.871 ( 6.889 5.247 -1.496) 8.788 ======================= Grid point 156 (72/78) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 9.634 -3.718 -0.847) 10.362 1.800 ( 8.012 -6.679 -3.210) 10.914 1.947 ( 7.342 -4.783 -2.403) 9.086 1.991 ( 8.692 -5.859 -3.946) 11.200 2.109 ( 6.125 0.603 0.124) 6.155 2.237 ( 2.704 -5.715 1.407) 6.478 2.276 ( 4.392 -3.574 6.179) 8.381 2.427 ( 5.885 -5.279 5.185) 9.454 2.490 ( -0.615 -1.828 1.801) 2.639 2.571 ( -3.700 -2.032 -0.224) 4.227 2.699 ( 1.537 -1.080 -1.063) 2.158 2.780 ( 2.840 3.084 1.540) 4.466 2.848 ( -1.576 -1.302 0.815) 2.200 2.940 ( 3.714 4.030 -0.174) 5.483 3.048 ( 2.561 -1.003 5.616) 6.253 3.090 ( 5.346 1.220 -3.523) 6.518 3.229 ( 1.786 -1.191 -6.918) 7.244 3.246 ( 7.113 -1.325 -3.757) 8.152 3.310 ( 5.583 -2.858 -1.351) 6.415 3.347 ( 0.283 -2.246 -1.745) 2.858 3.484 ( 2.225 3.245 0.850) 4.025 3.550 ( 0.773 2.921 1.681) 3.457 3.630 ( 3.553 5.751 0.890) 6.819 3.769 ( -6.183 -3.030 -1.967) 7.161 3.855 ( 0.554 3.203 -1.281) 3.494 3.928 ( 6.700 -1.793 -1.098) 7.023 4.122 ( -0.763 -3.685 -0.737) 3.835 4.155 ( -0.479 0.897 1.755) 2.028 4.284 ( -3.651 -1.030 2.033) 4.304 4.325 ( -2.384 -1.396 3.190) 4.220 4.440 ( 7.381 -7.175 1.979) 10.482 4.511 ( -3.045 -3.602 -1.391) 4.918 4.627 ( -1.085 0.404 -0.492) 1.258 4.700 ( -4.227 0.630 0.240) 4.281 4.798 ( -1.229 -2.116 0.725) 2.552 5.040 ( -4.658 2.303 0.750) 5.250 5.141 ( -2.208 3.255 -2.554) 4.689 5.268 ( -3.292 3.366 -0.018) 4.709 5.449 ( -2.400 3.186 -0.491) 4.019 5.532 ( -2.102 6.037 -0.341) 6.402 5.593 ( -3.641 -1.376 -0.417) 3.915 5.966 ( -2.191 -1.226 1.174) 2.772 6.097 ( -0.100 -4.765 4.098) 6.286 6.179 ( -1.385 0.363 -2.694) 3.051 6.352 ( -0.381 -4.868 -2.309) 5.402 6.469 ( -0.750 2.173 -0.299) 2.318 6.557 ( 1.667 1.227 0.292) 2.090 6.608 ( -3.609 2.834 1.044) 4.706 6.747 ( -1.419 1.667 2.241) 3.133 6.857 ( -0.070 -1.600 -1.721) 2.351 6.883 ( 0.594 2.226 0.710) 2.411 6.962 ( -0.344 -0.282 -0.297) 0.535 7.077 ( 0.282 -1.506 0.285) 1.559 7.172 ( -0.851 5.198 0.366) 5.280 7.281 ( -0.932 1.186 -1.097) 1.865 7.358 ( -4.017 2.687 -0.478) 4.857 7.602 ( -5.013 3.848 -0.236) 6.324 7.878 ( 1.219 4.786 0.359) 4.952 8.215 ( 7.186 1.527 -0.801) 7.390 8.550 ( 4.437 0.435 0.483) 4.485 8.833 ( 3.416 1.092 -0.988) 3.720 8.939 ( -3.460 0.303 -0.474) 3.506 9.042 ( 0.727 0.373 0.732) 1.097 9.242 ( -0.116 -1.276 -0.224) 1.301 9.436 ( -3.853 1.116 0.175) 4.015 9.530 ( -3.009 -1.929 0.552) 3.617 9.588 ( 7.292 -2.941 -0.708) 7.895 9.937 ( 1.858 -6.273 1.092) 6.633 10.012 ( -2.086 -2.062 -0.029) 2.933 10.418 ( 2.197 -2.015 -0.521) 3.027 10.612 ( -7.059 1.506 -0.516) 7.237 10.734 ( -0.800 -2.435 0.917) 2.722 10.992 ( 1.337 -0.965 -0.016) 1.649 11.330 ( -4.847 2.602 -0.623) 5.536 11.742 ( -3.480 6.776 -1.518) 7.767 12.494 ( -0.252 -9.667 -0.998) 9.722 12.589 ( -1.079 -4.997 -0.098) 5.113 13.085 ( 0.201 0.255 -0.008) 0.325 13.332 ( -1.446 -4.533 1.887) 5.118 13.598 ( -0.293 1.306 2.110) 2.499 13.963 ( 5.843 3.010 1.183) 6.679 14.554 ( -1.501 17.233 -1.204) 17.341 15.041 ( 1.848 14.411 -1.555) 14.612 15.499 ( 0.713 1.604 0.048) 1.756 15.579 ( 0.150 -2.377 0.073) 2.383 15.956 ( -1.869 -4.281 3.345) 5.746 16.088 ( -4.171 -1.211 -0.226) 4.349 16.425 ( 1.315 -0.833 -0.005) 1.557 16.815 ( -1.261 1.621 1.421) 2.497 16.974 ( 1.296 0.694 -0.362) 1.514 17.142 ( -0.341 -11.288 0.261) 11.296 17.430 ( 1.207 -1.418 -2.895) 3.443 17.884 ( 0.662 3.261 -0.091) 3.329 18.032 ( 1.606 0.357 1.239) 2.060 18.195 ( -2.936 2.318 0.144) 3.743 18.829 ( 5.171 5.872 -1.402) 7.950 ======================= Grid point 157 (73/78) ======================= q-point: ( 0.62 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( -0.546 4.247 -1.608) 4.574 1.961 ( 4.218 -0.750 -1.536) 4.551 2.023 ( 8.127 -0.559 -1.038) 8.212 2.134 ( 2.612 -0.745 -0.170) 2.721 2.234 ( 6.923 -1.148 1.653) 7.209 2.282 ( 0.341 1.559 -4.441) 4.719 2.323 ( -1.185 3.572 1.062) 3.910 2.420 ( -0.988 -0.917 5.065) 5.241 2.547 ( 1.229 0.018 -0.658) 1.395 2.633 ( 4.253 3.848 2.107) 6.110 2.692 ( 1.473 -3.610 0.844) 3.990 2.753 ( 2.348 5.131 1.011) 5.733 2.828 ( 1.052 2.835 1.022) 3.192 2.926 ( -1.197 -2.912 -0.375) 3.171 3.042 ( -1.780 3.532 -2.888) 4.897 3.096 ( -1.977 -0.357 -2.126) 2.925 3.148 ( -4.852 5.322 0.669) 7.233 3.252 ( 0.096 0.047 -3.463) 3.465 3.353 ( 2.023 0.303 0.460) 2.097 3.404 ( 2.210 0.063 2.018) 2.993 3.437 ( -1.543 1.985 0.950) 2.688 3.513 ( -1.410 4.167 2.531) 5.075 3.554 ( 0.020 1.724 -1.649) 2.386 3.759 ( -1.126 2.263 0.710) 2.626 3.849 ( -0.395 -4.139 -0.391) 4.176 4.070 ( 0.007 -2.080 -1.870) 2.797 4.147 ( -0.902 -2.985 -0.156) 3.123 4.204 ( 5.818 -5.585 0.670) 8.093 4.259 ( 0.159 -0.514 1.346) 1.450 4.365 ( 2.307 1.066 0.283) 2.557 4.459 ( -6.956 -2.204 -5.474) 9.122 4.518 ( -5.487 1.251 1.694) 5.877 4.618 ( -0.349 0.898 -0.587) 1.128 4.761 ( 7.383 -1.355 3.049) 8.102 4.921 ( 4.381 -5.740 2.547) 7.656 5.024 ( 0.287 -0.946 -2.305) 2.508 5.059 ( -1.211 -2.232 -0.908) 2.697 5.192 ( -0.681 1.959 0.519) 2.138 5.324 ( -3.659 4.806 0.598) 6.069 5.423 ( 1.484 4.461 -0.412) 4.719 5.619 ( -1.918 -2.782 0.104) 3.381 5.999 ( -1.587 -3.524 -0.651) 3.919 6.110 ( -2.268 -0.557 -1.217) 2.634 6.249 ( 2.801 -3.616 4.023) 6.091 6.390 ( 0.187 1.590 -0.269) 1.623 6.435 ( -2.921 -1.143 -1.282) 3.388 6.555 ( -0.942 -3.343 0.578) 3.521 6.623 ( 4.875 -1.834 -0.801) 5.270 6.707 ( -0.309 1.059 -0.671) 1.291 6.765 ( -5.653 3.941 0.102) 6.892 6.878 ( 0.534 4.003 1.223) 4.220 6.949 ( -0.774 -1.771 -0.750) 2.074 7.077 ( 0.082 1.925 -0.934) 2.141 7.183 ( 2.036 -3.956 2.305) 5.011 7.262 ( -0.625 -0.866 -2.062) 2.323 7.311 ( -0.256 1.590 0.608) 1.721 7.518 ( -2.917 -0.780 -0.415) 3.048 7.810 ( 0.690 3.941 0.069) 4.002 8.233 ( 6.547 3.953 -0.640) 7.675 8.545 ( -1.727 3.501 -0.236) 3.911 8.785 ( 0.142 1.450 0.447) 1.524 8.944 ( -1.337 -0.979 0.488) 1.727 9.047 ( -0.107 0.871 0.428) 0.976 9.244 ( -3.110 -2.376 -0.272) 3.923 9.436 ( 2.037 -1.007 -1.144) 2.544 9.532 ( -2.746 -2.813 0.329) 3.945 9.708 ( 4.293 -2.656 -0.061) 5.048 9.963 ( -0.271 4.921 1.450) 5.137 10.063 ( 0.660 -3.631 -1.301) 3.913 10.419 ( -0.469 -0.558 -0.733) 1.033 10.611 ( -1.552 -5.206 0.355) 5.444 10.776 ( 1.484 -0.548 0.713) 1.735 11.019 ( 1.417 -0.174 -0.146) 1.435 11.280 ( -3.140 -2.585 -0.085) 4.068 11.616 ( -2.395 3.751 -0.447) 4.473 12.633 ( 0.728 -5.127 0.738) 5.231 12.670 ( -1.191 -5.876 -1.193) 6.113 13.099 ( 0.611 -1.265 0.083) 1.407 13.366 ( -2.214 0.213 1.743) 2.826 13.609 ( 0.397 -2.676 0.133) 2.709 13.941 ( 3.074 4.929 0.436) 5.826 14.261 ( -0.390 13.610 -0.393) 13.621 14.799 ( -0.423 12.574 -0.730) 12.602 15.474 ( 0.272 1.617 0.063) 1.640 15.608 ( -0.161 -0.614 0.087) 0.641 15.999 ( 2.087 -1.840 1.009) 2.960 16.130 ( -3.776 -6.061 0.159) 7.143 16.439 ( 0.500 0.425 0.002) 0.656 16.786 ( -0.560 0.687 0.006) 0.886 16.967 ( 1.430 1.619 -0.066) 2.161 17.337 ( -0.172 -10.446 0.126) 10.448 17.421 ( -1.798 0.530 -1.539) 2.425 17.823 ( 0.585 4.901 0.277) 4.943 18.067 ( 2.400 -1.539 0.774) 2.954 18.130 ( -2.032 1.925 0.210) 2.806 18.757 ( 1.986 5.994 -0.866) 6.374 ======================= Grid point 158 (74/78) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 0.000 10.537 0.000) 10.537 1.873 ( 0.000 12.307 0.000) 12.307 2.024 ( -0.000 13.138 0.000) 13.138 2.064 ( 0.000 3.900 -0.000) 3.900 2.140 ( -0.000 10.524 -0.000) 10.524 2.151 ( -0.000 5.062 0.000) 5.062 2.369 ( 0.000 4.147 0.000) 4.147 2.408 ( -0.000 1.683 0.000) 1.683 2.494 ( -0.000 9.437 0.000) 9.437 2.587 ( -0.000 -1.010 0.000) 1.010 2.684 ( -0.000 0.218 0.000) 0.218 2.720 ( -0.000 2.285 0.000) 2.285 2.864 ( -0.000 -1.307 0.000) 1.307 2.943 ( -0.000 1.805 0.000) 1.805 2.964 ( 0.000 2.447 -0.000) 2.447 3.051 ( -0.000 -5.383 0.000) 5.383 3.096 ( 0.000 2.888 0.000) 2.888 3.245 ( 0.000 1.757 0.000) 1.757 3.335 ( -0.000 5.149 -0.000) 5.149 3.370 ( -0.000 4.458 0.000) 4.458 3.393 ( -0.000 1.427 0.000) 1.427 3.463 ( -0.000 1.427 0.000) 1.427 3.547 ( 0.000 -1.374 -0.000) 1.374 3.689 ( -0.000 1.276 0.000) 1.276 3.948 ( 0.000 -2.406 0.000) 2.406 4.012 ( -0.000 10.074 0.000) 10.074 4.097 ( 0.000 -1.744 0.000) 1.744 4.250 ( -0.000 8.298 0.000) 8.298 4.304 ( -0.000 -1.672 0.000) 1.672 4.379 ( 0.000 -1.457 -0.000) 1.457 4.405 ( -0.000 7.333 0.000) 7.333 4.543 ( 0.000 -7.797 -0.000) 7.797 4.602 ( -0.000 -1.977 0.000) 1.977 4.816 ( 0.000 -4.944 -0.000) 4.944 4.964 ( -0.000 2.027 0.000) 2.027 5.084 ( -0.000 -5.612 0.000) 5.612 5.184 ( -0.000 -5.349 0.000) 5.349 5.219 ( 0.000 -5.977 0.000) 5.977 5.307 ( 0.000 -5.310 0.000) 5.310 5.418 ( 0.000 -3.411 0.000) 3.411 5.651 ( -0.000 -2.160 0.000) 2.160 6.009 ( -0.000 1.764 0.000) 1.764 6.114 ( 0.000 -0.595 0.000) 0.595 6.314 ( 0.000 1.363 -0.000) 1.363 6.328 ( -0.000 1.145 0.000) 1.145 6.411 ( 0.000 1.331 0.000) 1.331 6.615 ( -0.000 1.519 0.000) 1.519 6.673 ( 0.000 -5.195 0.000) 5.195 6.733 ( 0.000 -3.209 0.000) 3.209 6.782 ( -0.000 0.735 0.000) 0.735 6.803 ( 0.000 -6.891 -0.000) 6.891 6.994 ( -0.000 -2.745 0.000) 2.745 7.043 ( -0.000 1.286 -0.000) 1.286 7.239 ( -0.000 3.127 0.000) 3.127 7.273 ( 0.000 -3.229 0.000) 3.229 7.321 ( -0.000 -4.592 0.000) 4.592 7.582 ( -0.000 -6.174 -0.000) 6.174 7.767 ( 0.000 0.587 0.000) 0.587 8.192 ( -0.000 4.835 0.000) 4.835 8.429 ( 0.000 6.109 0.000) 6.109 8.798 ( -0.000 -0.881 0.000) 0.881 8.930 ( -0.000 1.638 0.000) 1.638 9.022 ( -0.000 0.887 0.000) 0.887 9.250 ( -0.000 1.255 0.000) 1.255 9.473 ( 0.000 -2.743 0.000) 2.743 9.582 ( -0.000 -1.960 0.000) 1.960 9.734 ( -0.000 3.353 0.000) 3.353 9.851 ( 0.000 2.863 0.000) 2.863 10.115 ( -0.000 -2.117 0.000) 2.117 10.464 ( 0.000 -2.752 0.000) 2.752 10.689 ( -0.000 -2.847 0.000) 2.847 10.785 ( 0.000 -1.175 0.000) 1.175 11.014 ( 0.000 1.490 0.000) 1.490 11.368 ( 0.000 -7.680 0.000) 7.680 11.575 ( 0.000 -1.657 0.000) 1.657 12.699 ( -0.000 -1.549 0.000) 1.549 12.727 ( -0.000 -1.180 0.000) 1.180 13.131 ( -0.000 -1.411 0.000) 1.411 13.308 ( 0.000 4.178 0.000) 4.178 13.661 ( -0.000 -0.990 0.000) 0.990 13.858 ( 0.000 6.275 0.000) 6.275 14.130 ( 0.000 -1.468 0.000) 1.468 14.625 ( -0.000 6.241 0.000) 6.241 15.451 ( -0.000 1.077 0.000) 1.077 15.603 ( -0.000 0.863 0.000) 0.863 16.064 ( 0.000 -3.066 0.000) 3.066 16.213 ( -0.000 -5.985 0.000) 5.985 16.421 ( -0.000 1.708 0.000) 1.708 16.783 ( -0.000 -0.570 0.000) 0.570 16.941 ( 0.000 2.206 0.000) 2.206 17.361 ( -0.000 3.138 0.000) 3.138 17.517 ( -0.000 -7.728 0.000) 7.728 17.722 ( 0.000 6.293 0.000) 6.293 18.071 ( -0.000 2.363 0.000) 2.363 18.146 ( 0.000 -4.037 0.000) 4.037 18.661 ( 0.000 5.402 0.000) 5.402 ======================= Grid point 164 (75/78) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 12.362 0.000 0.434) 12.370 1.635 ( 11.592 0.000 -6.428) 13.255 1.777 ( 4.815 0.000 -3.931) 6.216 1.838 ( 6.442 0.000 -1.398) 6.592 2.031 ( 4.090 0.000 4.485) 6.070 2.124 ( 5.867 0.000 5.124) 7.789 2.221 ( 9.417 0.000 3.042) 9.896 2.321 ( 0.658 0.000 4.024) 4.078 2.341 ( -1.846 -0.000 -2.885) 3.426 2.526 ( -3.350 -0.000 1.566) 3.698 2.652 ( 5.028 0.000 0.532) 5.056 2.708 ( -2.633 -0.000 -2.388) 3.555 2.906 ( 0.473 0.000 -0.452) 0.654 2.933 ( 23.615 0.000 -2.945) 23.798 2.991 ( 5.149 0.000 -1.398) 5.335 3.126 ( 7.835 0.000 -0.508) 7.851 3.173 ( 3.397 0.000 0.206) 3.403 3.220 ( 4.135 0.000 -4.965) 6.462 3.244 ( 3.073 0.000 2.693) 4.086 3.496 ( 5.806 0.000 -2.319) 6.252 3.529 ( 0.278 0.000 1.517) 1.543 3.690 ( -1.030 -0.000 0.696) 1.243 3.769 ( 5.439 0.000 3.648) 6.549 3.771 ( 10.180 0.000 -0.381) 10.187 3.907 ( -1.786 -0.000 -3.037) 3.524 3.916 ( 12.821 0.000 -0.119) 12.822 3.977 ( 5.121 0.000 0.221) 5.126 4.113 ( -1.180 -0.000 9.414) 9.488 4.254 ( -6.067 -0.000 -1.201) 6.184 4.327 ( -2.288 -0.000 -5.090) 5.580 4.348 ( -5.446 -0.000 -1.604) 5.677 4.512 ( -5.478 -0.000 3.491) 6.496 4.583 ( -4.693 -0.000 -2.051) 5.122 4.704 ( -1.862 -0.000 -0.552) 1.942 4.731 ( -7.752 -0.000 -1.983) 8.002 5.038 ( -9.156 -0.000 0.317) 9.162 5.212 ( -5.229 -0.000 0.725) 5.279 5.289 ( -3.074 -0.000 0.620) 3.136 5.448 ( -2.358 -0.000 0.005) 2.358 5.639 ( -3.427 -0.000 -0.219) 3.434 5.667 ( -7.275 -0.000 -0.781) 7.316 5.925 ( -2.194 -0.000 0.760) 2.322 6.071 ( -0.753 -0.000 -0.907) 1.179 6.116 ( -0.353 -0.000 0.385) 0.523 6.313 ( -0.961 -0.000 -0.850) 1.283 6.501 ( -0.485 -0.000 0.323) 0.583 6.584 ( 0.185 0.000 0.819) 0.840 6.741 ( -0.255 -0.000 1.927) 1.944 6.808 ( 3.363 0.000 0.088) 3.364 6.825 ( -2.246 -0.000 0.136) 2.250 6.863 ( -0.604 -0.000 -0.549) 0.816 6.892 ( 0.450 0.000 1.210) 1.291 7.069 ( -3.291 -0.000 -0.857) 3.401 7.317 ( -1.104 -0.000 0.030) 1.104 7.323 ( -0.049 -0.000 0.619) 0.621 7.436 ( -6.524 -0.000 -1.637) 6.726 7.695 ( -5.435 -0.000 -0.360) 5.447 7.988 ( 1.473 0.000 0.787) 1.670 8.175 ( 3.346 0.000 -0.206) 3.353 8.641 ( 9.715 0.000 -0.238) 9.718 8.782 ( 6.981 0.000 1.038) 7.058 8.992 ( 2.092 0.000 -1.821) 2.774 9.107 ( 1.629 0.000 -0.114) 1.633 9.293 ( -1.993 -0.000 -2.855) 3.481 9.370 ( -5.533 -0.000 0.350) 5.545 9.523 ( -6.108 -0.000 0.030) 6.108 9.536 ( 9.414 0.000 0.281) 9.418 9.732 ( 2.002 0.000 2.388) 3.116 9.978 ( -4.220 -0.000 1.175) 4.381 10.259 ( -1.154 -0.000 0.058) 1.155 10.642 ( -2.067 -0.000 -0.281) 2.086 10.739 ( -4.665 -0.000 -0.564) 4.699 10.961 ( 0.396 0.000 -0.179) 0.435 11.417 ( -4.943 -0.000 -1.354) 5.125 11.992 ( -5.744 -0.000 -4.273) 7.159 12.185 ( 0.473 0.000 0.328) 0.576 12.484 ( 0.110 0.000 -0.259) 0.281 13.106 ( -0.373 -0.000 0.024) 0.374 13.233 ( -0.245 -0.000 1.514) 1.533 13.631 ( -0.720 -0.000 3.049) 3.133 14.013 ( 6.336 0.000 1.727) 6.568 14.954 ( -1.886 -0.000 -4.858) 5.211 15.444 ( -2.373 -0.000 0.948) 2.556 15.480 ( -0.312 -0.000 -0.054) 0.317 15.513 ( 1.226 0.000 0.063) 1.227 15.694 ( -3.918 -0.000 1.067) 4.061 16.200 ( -1.026 -0.000 5.317) 5.415 16.397 ( 1.434 0.000 0.000) 1.434 16.867 ( 0.928 0.000 -0.071) 0.931 16.880 ( -1.965 -0.000 3.292) 3.834 16.963 ( -0.312 -0.000 0.073) 0.320 17.405 ( 5.049 0.000 -4.224) 6.583 17.957 ( -0.403 -0.000 0.000) 0.403 18.049 ( 1.558 0.000 1.640) 2.262 18.225 ( -3.197 -0.000 -1.260) 3.437 18.974 ( 4.753 0.000 -1.241) 4.913 ======================= Grid point 165 (76/78) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 5.831 -0.361 -0.775) 5.893 1.768 ( 3.346 -4.078 -0.025) 5.275 1.840 ( 3.436 -5.811 -3.128) 7.440 1.986 ( 9.850 -5.787 -3.611) 11.981 2.119 ( 0.206 -5.606 1.263) 5.750 2.234 ( 4.479 1.886 -1.632) 5.127 2.272 ( -1.055 -6.034 5.336) 8.124 2.347 ( 3.726 -2.182 5.652) 7.112 2.395 ( -1.201 -5.040 -1.435) 5.377 2.540 ( 0.132 -2.268 2.557) 3.421 2.666 ( -3.314 -1.569 -1.973) 4.163 2.750 ( -0.249 -6.138 -1.188) 6.257 2.877 ( 0.321 3.718 0.154) 3.735 3.032 ( 4.657 0.707 2.748) 5.453 3.088 ( 6.070 1.338 1.628) 6.426 3.129 ( 1.141 -0.614 -6.341) 6.472 3.252 ( 1.811 -1.552 -0.833) 2.526 3.272 ( 1.744 -0.740 1.735) 2.569 3.333 ( 9.980 -1.807 0.050) 10.142 3.422 ( 2.295 8.893 -2.659) 9.561 3.566 ( 3.842 1.345 0.840) 4.156 3.662 ( 0.852 1.817 -1.157) 2.316 3.687 ( 3.244 6.339 -0.316) 7.128 3.818 ( 1.361 6.511 0.752) 6.694 3.896 ( 5.558 1.122 0.312) 5.678 4.009 ( 0.099 -0.613 0.444) 0.764 4.041 ( -3.927 0.236 -2.480) 4.650 4.119 ( 0.907 -3.318 0.465) 3.471 4.254 ( -2.988 -1.534 2.527) 4.203 4.289 ( -1.923 2.488 -3.993) 5.083 4.360 ( -6.271 -1.407 1.860) 6.691 4.433 ( 6.539 -6.066 2.972) 9.401 4.592 ( -4.252 -4.197 -1.709) 6.214 4.655 ( -1.127 1.321 0.162) 1.744 4.732 ( -3.535 -4.701 1.407) 6.048 4.992 ( -4.208 -1.937 0.570) 4.667 5.170 ( -2.010 1.805 -1.815) 3.255 5.268 ( -1.239 -0.448 0.613) 1.453 5.444 ( 0.420 -0.819 0.168) 0.936 5.531 ( -4.833 3.551 -0.729) 6.041 5.603 ( -3.685 2.409 -0.283) 4.412 5.959 ( -2.192 -1.915 -0.033) 2.911 6.022 ( -0.233 -0.109 1.605) 1.625 6.130 ( -1.492 -2.434 -2.570) 3.841 6.329 ( 1.951 -0.393 1.500) 2.492 6.496 ( 0.662 1.521 -0.364) 1.699 6.579 ( -0.198 1.010 1.337) 1.688 6.674 ( -1.276 5.245 -0.540) 5.425 6.757 ( -0.666 1.457 2.662) 3.107 6.828 ( -1.005 0.248 -2.933) 3.110 6.891 ( -1.287 -2.720 -0.956) 3.157 6.966 ( 4.014 -2.116 0.845) 4.615 7.052 ( 0.103 -0.433 1.607) 1.667 7.259 ( -1.767 4.721 -0.678) 5.086 7.275 ( -3.732 1.960 -1.644) 4.525 7.392 ( 1.285 2.001 1.593) 2.862 7.610 ( -4.786 3.012 -0.926) 5.730 7.970 ( 0.998 3.631 0.494) 3.798 8.234 ( 2.126 -3.329 -0.159) 3.953 8.668 ( 5.961 5.329 0.021) 7.996 8.853 ( 3.074 -1.853 0.373) 3.609 8.967 ( -0.107 4.613 -1.440) 4.833 9.102 ( 1.236 4.262 0.460) 4.461 9.225 ( 0.887 -0.496 -0.571) 1.166 9.361 ( -7.780 -2.927 -0.627) 8.336 9.489 ( -1.061 -1.059 0.689) 1.649 9.629 ( 6.310 -0.694 0.051) 6.348 9.824 ( 1.977 -6.409 -0.093) 6.707 9.954 ( -3.836 -2.490 1.684) 4.873 10.324 ( -0.546 -6.943 -0.211) 6.968 10.616 ( -1.944 2.343 -0.431) 3.075 10.685 ( -2.107 -0.316 -0.369) 2.162 10.978 ( 0.447 -1.425 -0.026) 1.493 11.346 ( -2.702 3.047 -0.611) 4.118 11.841 ( -2.293 7.889 -1.534) 8.357 12.306 ( -0.206 -10.123 -0.360) 10.132 12.512 ( -0.173 -3.007 -0.172) 3.017 13.095 ( -0.135 0.720 0.020) 0.733 13.260 ( -0.394 -2.872 0.826) 3.014 13.624 ( -0.340 1.019 1.614) 1.939 14.055 ( 3.477 1.475 1.062) 3.924 14.812 ( -0.334 12.729 -1.282) 12.798 15.276 ( -0.781 11.480 -0.952) 11.546 15.511 ( 0.259 -2.285 -0.185) 2.307 15.540 ( -0.276 -0.493 0.044) 0.567 15.776 ( -2.915 -10.295 0.536) 10.713 16.150 ( 0.119 6.246 2.747) 6.824 16.419 ( 0.797 -1.005 0.032) 1.283 16.840 ( -0.806 1.826 1.108) 2.283 16.948 ( -0.324 -5.076 0.292) 5.095 16.992 ( 0.368 -4.166 0.096) 4.183 17.430 ( 2.039 0.083 -2.267) 3.051 17.931 ( -0.127 2.155 -0.015) 2.158 18.064 ( 1.632 0.708 0.811) 1.955 18.190 ( -2.454 0.428 -0.357) 2.516 18.964 ( 2.739 4.600 -0.775) 5.410 ======================= Grid point 166 (77/78) ======================= q-point: ( 0.62 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -0.000 0.486 0.000) 0.486 1.885 ( -0.000 -6.676 0.000) 6.676 1.991 ( -0.000 -7.843 -0.000) 7.843 2.148 ( -0.000 -6.462 0.000) 6.462 2.193 ( -0.000 1.180 -0.000) 1.180 2.237 ( -0.000 -4.443 0.000) 4.443 2.360 ( 0.000 -2.430 0.000) 2.430 2.428 ( -0.000 -1.858 -0.000) 1.858 2.481 ( -0.000 -4.786 0.000) 4.786 2.600 ( -0.000 -2.637 0.000) 2.637 2.694 ( -0.000 -4.242 -0.000) 4.242 2.771 ( -0.000 2.454 0.000) 2.454 2.857 ( -0.000 -0.835 -0.000) 0.835 3.043 ( -0.000 1.027 0.000) 1.027 3.064 ( -0.000 4.926 0.000) 4.926 3.164 ( -0.000 0.156 0.000) 0.156 3.188 ( -0.000 9.828 -0.000) 9.828 3.284 ( -0.000 3.312 0.000) 3.312 3.316 ( 0.000 -4.298 0.000) 4.298 3.408 ( -0.000 -0.555 -0.000) 0.555 3.472 ( -0.000 6.182 0.000) 6.182 3.598 ( -0.000 5.011 -0.000) 5.011 3.688 ( -0.000 9.570 0.000) 9.570 3.718 ( -0.000 -3.301 -0.000) 3.301 3.870 ( -0.000 3.269 0.000) 3.269 4.035 ( -0.000 -3.066 0.000) 3.066 4.048 ( 0.000 -3.243 -0.000) 3.243 4.185 ( -0.000 -3.968 0.000) 3.968 4.203 ( 0.000 -1.090 -0.000) 1.090 4.284 ( -0.000 -2.518 -0.000) 2.518 4.409 ( 0.000 -5.245 0.000) 5.245 4.538 ( -0.000 2.537 0.000) 2.537 4.607 ( -0.000 -0.560 0.000) 0.560 4.738 ( -0.000 -8.433 0.000) 8.433 4.821 ( -0.000 -6.821 0.000) 6.821 4.994 ( -0.000 -0.392 0.000) 0.392 5.094 ( -0.000 4.664 0.000) 4.664 5.239 ( -0.000 3.105 0.000) 3.105 5.416 ( -0.000 5.641 0.000) 5.641 5.498 ( -0.000 2.041 -0.000) 2.041 5.546 ( -0.000 -2.784 0.000) 2.784 5.934 ( -0.000 -0.602 -0.000) 0.602 6.086 ( -0.000 -2.609 -0.000) 2.609 6.181 ( -0.000 -5.084 0.000) 5.084 6.355 ( -0.000 -1.303 0.000) 1.303 6.452 ( -0.000 2.197 0.000) 2.197 6.549 ( -0.000 2.337 -0.000) 2.337 6.633 ( -0.000 -0.292 -0.000) 0.292 6.706 ( -0.000 2.260 -0.000) 2.260 6.833 ( -0.000 0.790 0.000) 0.790 6.901 ( -0.000 0.455 0.000) 0.455 6.963 ( -0.000 2.962 0.000) 2.962 7.099 ( -0.000 -1.487 -0.000) 1.487 7.161 ( -0.000 2.625 0.000) 2.625 7.229 ( -0.000 -0.173 0.000) 0.173 7.366 ( -0.000 2.720 0.000) 2.720 7.520 ( 0.000 3.152 0.000) 3.152 7.896 ( -0.000 5.033 0.000) 5.033 8.297 ( -0.000 -1.049 0.000) 1.049 8.607 ( -0.000 4.294 0.000) 4.294 8.846 ( -0.000 6.062 0.000) 6.062 8.907 ( -0.000 -2.262 0.000) 2.262 9.069 ( -0.000 0.709 0.000) 0.709 9.208 ( -0.000 1.211 0.000) 1.211 9.400 ( -0.000 -4.267 0.000) 4.267 9.497 ( -0.000 -0.079 -0.000) 0.079 9.688 ( -0.000 -2.278 -0.000) 2.278 9.944 ( 0.000 -5.453 -0.000) 5.453 10.005 ( -0.000 -3.925 0.000) 3.925 10.425 ( -0.000 -1.985 0.000) 1.985 10.536 ( -0.000 1.015 0.000) 1.015 10.731 ( -0.000 -4.429 0.000) 4.429 11.011 ( -0.000 -1.616 0.000) 1.616 11.270 ( -0.000 3.019 0.000) 3.019 11.697 ( -0.000 6.617 0.000) 6.617 12.493 ( -0.000 -10.679 0.000) 10.679 12.574 ( -0.000 -4.019 -0.000) 4.019 13.087 ( -0.000 -0.123 0.000) 0.123 13.322 ( -0.000 -3.754 0.000) 3.754 13.603 ( -0.000 1.125 0.000) 1.125 14.033 ( -0.000 3.357 0.000) 3.357 14.537 ( -0.000 16.875 0.000) 16.875 15.044 ( -0.000 14.324 0.000) 14.324 15.507 ( -0.000 1.732 -0.000) 1.732 15.579 ( -0.000 -2.685 0.000) 2.685 15.938 ( -0.000 -8.624 0.000) 8.624 16.057 ( -0.000 2.938 0.000) 2.938 16.440 ( -0.000 -0.674 0.000) 0.674 16.805 ( -0.000 1.671 -0.000) 1.671 16.987 ( -0.000 -0.364 0.000) 0.364 17.141 ( -0.000 -10.792 -0.000) 10.792 17.428 ( -0.000 0.707 0.000) 0.707 17.890 ( -0.000 2.646 0.000) 2.646 18.064 ( -0.000 0.125 -0.000) 0.125 18.158 ( -0.000 1.827 0.000) 1.827 18.878 ( -0.000 6.323 -0.000) 6.323 ======================= Grid point 175 (78/78) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 0.000 0.000 -0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 -0.000) 0.000 1.976 ( 0.000 0.000 -0.000) 0.000 2.044 ( 0.000 0.000 -0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 -0.000) 0.000 2.311 ( 0.000 0.000 -0.000) 0.000 2.377 ( 0.000 0.000 -0.000) 0.000 2.501 ( 0.000 0.000 -0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 -0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.137 ( -0.000 -0.000 0.000) 0.000 3.160 ( 0.000 0.000 -0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.497 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 -0.000) 0.000 3.654 ( 0.000 0.000 -0.000) 0.000 3.826 ( 0.000 0.000 -0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.954 ( -0.000 -0.000 -0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 -0.000) 0.000 4.387 ( -0.000 -0.000 -0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 -0.000) 0.000 4.682 ( 0.000 0.000 -0.000) 0.000 4.946 ( 0.000 0.000 -0.000) 0.000 5.157 ( 0.000 0.000 -0.000) 0.000 5.261 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 -0.000) 0.000 5.598 ( 0.000 0.000 -0.000) 0.000 5.903 ( 0.000 0.000 0.000) 0.000 6.060 ( 0.000 0.000 -0.000) 0.000 6.077 ( 0.000 0.000 0.000) 0.000 6.340 ( 0.000 0.000 -0.000) 0.000 6.518 ( 0.000 0.000 -0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 -0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 -0.000) 0.000 6.946 ( 0.000 0.000 -0.000) 0.000 7.066 ( 0.000 0.000 -0.000) 0.000 7.255 ( 0.000 0.000 -0.000) 0.000 7.305 ( 0.000 0.000 0.000) 0.000 7.425 ( 0.000 0.000 -0.000) 0.000 7.611 ( 0.000 0.000 -0.000) 0.000 8.010 ( 0.000 0.000 -0.000) 0.000 8.205 ( 0.000 0.000 0.000) 0.000 8.761 ( 0.000 0.000 0.000) 0.000 8.853 ( 0.000 0.000 -0.000) 0.000 9.030 ( 0.000 0.000 -0.000) 0.000 9.171 ( 0.000 0.000 -0.000) 0.000 9.239 ( 0.000 0.000 -0.000) 0.000 9.243 ( 0.000 0.000 -0.000) 0.000 9.467 ( 0.000 0.000 0.000) 0.000 9.663 ( 0.000 0.000 0.000) 0.000 9.781 ( -0.000 -0.000 -0.000) 0.000 9.896 ( 0.000 0.000 -0.000) 0.000 10.248 ( 0.000 0.000 0.000) 0.000 10.620 ( 0.000 0.000 -0.000) 0.000 10.682 ( 0.000 0.000 -0.000) 0.000 10.965 ( 0.000 0.000 -0.000) 0.000 11.360 ( 0.000 0.000 -0.000) 0.000 11.917 ( 0.000 0.000 -0.000) 0.000 12.192 ( 0.000 0.000 0.000) 0.000 12.483 ( 0.000 0.000 0.000) 0.000 13.102 ( 0.000 0.000 0.000) 0.000 13.234 ( 0.000 0.000 -0.000) 0.000 13.634 ( 0.000 0.000 -0.000) 0.000 14.088 ( 0.000 0.000 -0.000) 0.000 14.934 ( 0.000 0.000 -0.000) 0.000 15.398 ( 0.000 0.000 -0.000) 0.000 15.476 ( 0.000 0.000 -0.000) 0.000 15.527 ( 0.000 0.000 0.000) 0.000 15.645 ( 0.000 0.000 -0.000) 0.000 16.227 ( 0.000 0.000 -0.000) 0.000 16.412 ( 0.000 0.000 0.000) 0.000 16.869 ( 0.000 0.000 0.000) 0.000 16.876 ( 0.000 0.000 0.000) 0.000 16.960 ( 0.000 0.000 -0.000) 0.000 17.440 ( 0.000 0.000 -0.000) 0.000 17.953 ( 0.000 0.000 0.000) 0.000 18.083 ( 0.000 0.000 -0.000) 0.000 18.175 ( 0.000 0.000 -0.000) 0.000 19.020 ( 0.000 0.000 0.000) 0.000 =================== 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 3/24576 10.0 1045.382 987.178 720.134 -0.000 128.772 0.000 3/24576 20.0 222.951 220.955 164.866 -0.000 9.564 0.000 3/24576 30.0 85.654 84.155 59.964 -0.000 2.886 0.000 3/24576 40.0 47.497 46.340 32.029 -0.000 1.488 0.000 3/24576 50.0 31.529 30.562 20.704 -0.000 0.930 0.000 3/24576 60.0 23.124 22.302 14.905 -0.000 0.646 0.000 3/24576 70.0 18.049 17.347 11.485 -0.000 0.483 0.000 3/24576 80.0 14.699 14.096 9.269 -0.000 0.380 0.000 3/24576 90.0 12.345 11.823 7.735 -0.000 0.311 0.000 3/24576 100.0 10.613 10.156 6.619 -0.000 0.262 0.000 3/24576 110.0 9.291 8.890 5.775 -0.000 0.226 0.000 3/24576 120.0 8.254 7.898 5.117 -0.000 0.198 0.000 3/24576 130.0 7.420 7.103 4.591 -0.000 0.177 0.000 3/24576 140.0 6.737 6.453 4.162 -0.000 0.159 0.000 3/24576 150.0 6.168 5.912 3.806 -0.000 0.145 0.000 3/24576 160.0 5.687 5.456 3.506 -0.000 0.133 0.000 3/24576 170.0 5.276 5.066 3.250 -0.000 0.123 0.000 3/24576 180.0 4.920 4.729 3.029 -0.000 0.114 0.000 3/24576 190.0 4.610 4.435 2.836 -0.000 0.107 0.000 3/24576 200.0 4.337 4.176 2.667 -0.000 0.100 0.000 3/24576 210.0 4.095 3.946 2.517 -0.000 0.094 0.000 3/24576 220.0 3.879 3.742 2.384 -0.000 0.089 0.000 3/24576 230.0 3.685 3.557 2.264 -0.000 0.084 0.000 3/24576 240.0 3.510 3.391 2.156 -0.000 0.080 0.000 3/24576 250.0 3.351 3.240 2.058 -0.000 0.076 0.000 3/24576 260.0 3.206 3.102 1.968 -0.000 0.073 0.000 3/24576 270.0 3.074 2.976 1.887 -0.000 0.070 0.000 3/24576 280.0 2.952 2.860 1.812 -0.000 0.067 0.000 3/24576 290.0 2.839 2.753 1.742 -0.000 0.064 0.000 3/24576 300.0 2.736 2.654 1.678 -0.000 0.062 0.000 3/24576 310.0 2.639 2.562 1.619 -0.000 0.060 0.000 3/24576 320.0 2.550 2.476 1.564 -0.000 0.058 0.000 3/24576 330.0 2.466 2.396 1.512 -0.000 0.056 0.000 3/24576 340.0 2.388 2.321 1.464 -0.000 0.054 0.000 3/24576 350.0 2.315 2.251 1.419 -0.000 0.052 0.000 3/24576 360.0 2.246 2.185 1.377 -0.000 0.051 0.000 3/24576 370.0 2.181 2.123 1.337 -0.000 0.049 0.000 3/24576 380.0 2.120 2.064 1.300 -0.000 0.048 0.000 3/24576 390.0 2.062 2.009 1.264 -0.000 0.046 0.000 3/24576 400.0 2.008 1.956 1.231 -0.000 0.045 0.000 3/24576 410.0 1.956 1.906 1.199 -0.000 0.044 0.000 3/24576 420.0 1.907 1.859 1.169 -0.000 0.043 0.000 3/24576 430.0 1.860 1.814 1.140 -0.000 0.042 0.000 3/24576 440.0 1.816 1.771 1.113 -0.000 0.041 0.000 3/24576 450.0 1.774 1.731 1.087 -0.000 0.040 0.000 3/24576 460.0 1.734 1.692 1.062 -0.000 0.039 0.000 3/24576 470.0 1.695 1.655 1.039 -0.000 0.038 0.000 3/24576 480.0 1.658 1.619 1.016 -0.000 0.037 0.000 3/24576 490.0 1.623 1.585 0.994 -0.000 0.036 0.000 3/24576 500.0 1.590 1.552 0.974 -0.000 0.036 0.000 3/24576 510.0 1.557 1.521 0.954 -0.000 0.035 0.000 3/24576 520.0 1.526 1.491 0.935 -0.000 0.034 0.000 3/24576 530.0 1.497 1.462 0.917 -0.000 0.034 0.000 3/24576 540.0 1.468 1.435 0.899 -0.000 0.033 0.000 3/24576 550.0 1.440 1.408 0.882 -0.000 0.032 0.000 3/24576 560.0 1.414 1.382 0.866 -0.000 0.032 0.000 3/24576 570.0 1.388 1.358 0.850 -0.000 0.031 0.000 3/24576 580.0 1.364 1.334 0.835 -0.000 0.031 0.000 3/24576 590.0 1.340 1.311 0.821 -0.000 0.030 0.000 3/24576 600.0 1.317 1.288 0.807 -0.000 0.029 0.000 3/24576 610.0 1.295 1.267 0.793 -0.000 0.029 0.000 3/24576 620.0 1.274 1.246 0.780 -0.000 0.028 0.000 3/24576 630.0 1.253 1.226 0.767 -0.000 0.028 0.000 3/24576 640.0 1.233 1.206 0.755 -0.000 0.028 0.000 3/24576 650.0 1.214 1.188 0.743 -0.000 0.027 0.000 3/24576 660.0 1.195 1.169 0.732 -0.000 0.027 0.000 3/24576 670.0 1.177 1.152 0.720 -0.000 0.026 0.000 3/24576 680.0 1.159 1.134 0.710 -0.000 0.026 0.000 3/24576 690.0 1.142 1.118 0.699 -0.000 0.026 0.000 3/24576 700.0 1.125 1.102 0.689 -0.000 0.025 0.000 3/24576 710.0 1.109 1.086 0.679 -0.000 0.025 0.000 3/24576 720.0 1.093 1.071 0.669 -0.000 0.024 0.000 3/24576 730.0 1.078 1.056 0.660 -0.000 0.024 0.000 3/24576 740.0 1.063 1.041 0.651 -0.000 0.024 0.000 3/24576 750.0 1.049 1.027 0.642 -0.000 0.023 0.000 3/24576 760.0 1.035 1.014 0.634 -0.000 0.023 0.000 3/24576 770.0 1.021 1.000 0.625 -0.000 0.023 0.000 3/24576 780.0 1.008 0.987 0.617 -0.000 0.022 0.000 3/24576 790.0 0.995 0.975 0.609 -0.000 0.022 0.000 3/24576 800.0 0.982 0.962 0.601 -0.000 0.022 0.000 3/24576 810.0 0.970 0.950 0.594 -0.000 0.022 0.000 3/24576 820.0 0.958 0.939 0.586 -0.000 0.021 0.000 3/24576 830.0 0.946 0.927 0.579 -0.000 0.021 0.000 3/24576 840.0 0.935 0.916 0.572 -0.000 0.021 0.000 3/24576 850.0 0.924 0.905 0.565 -0.000 0.021 0.000 3/24576 860.0 0.913 0.895 0.559 -0.000 0.020 0.000 3/24576 870.0 0.902 0.884 0.552 -0.000 0.020 0.000 3/24576 880.0 0.892 0.874 0.546 -0.000 0.020 0.000 3/24576 890.0 0.882 0.864 0.540 -0.000 0.020 0.000 3/24576 900.0 0.872 0.855 0.534 -0.000 0.019 0.000 3/24576 910.0 0.862 0.845 0.528 -0.000 0.019 0.000 3/24576 920.0 0.853 0.836 0.522 -0.000 0.019 0.000 3/24576 930.0 0.844 0.827 0.516 -0.000 0.019 0.000 3/24576 940.0 0.834 0.818 0.511 -0.000 0.019 0.000 3/24576 950.0 0.826 0.809 0.505 -0.000 0.018 0.000 3/24576 960.0 0.817 0.801 0.500 -0.000 0.018 0.000 3/24576 970.0 0.808 0.793 0.495 -0.000 0.018 0.000 3/24576 980.0 0.800 0.784 0.490 -0.000 0.018 0.000 3/24576 990.0 0.792 0.776 0.485 -0.000 0.018 0.000 3/24576 1000.0 0.784 0.769 0.480 -0.000 0.017 0.000 3/24576 Thermal conductivity related properties were written into "kappa-m884.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:28:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|