----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:58:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.528660929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.300620239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.688348720000000 Atomic positions (fractional): *1 Ca 0.33571012776960 0.58060415824556 0.88450953149652 40.078 *2 Ca 0.95979597752076 0.25000000000000 0.90306040696140 40.078 3 Ca 0.66428987223040 0.41939584175444 0.11549046850348 40.078 4 Ca 0.04020402247924 0.75000000000000 0.09693959303860 40.078 5 Ca 0.16428987223040 0.41939584175444 0.38450953149652 40.078 6 Ca 0.45979597752076 0.25000000000000 0.59693959303860 40.078 7 Ca 0.16428987223040 0.08060415824556 0.38450953149652 40.078 8 Ca 0.33571012776960 0.91939584175444 0.88450953149652 40.078 9 Ca 0.83571012776960 0.91939584175444 0.61549046850348 40.078 10 Ca 0.83571012776960 0.58060415824556 0.61549046850348 40.078 11 Ca 0.54020402247924 0.75000000000000 0.40306040696140 40.078 12 Ca 0.66428987223040 0.08060415824556 0.11549046850348 40.078 *13 Ge 0.22157963637972 0.25000000000000 0.82294013026940 72.640 14 Ge 0.77842036362028 0.75000000000000 0.17705986973060 72.640 15 Ge 0.72157963637972 0.25000000000000 0.67705986973060 72.640 16 Ge 0.27842036362028 0.75000000000000 0.32294013026940 72.640 *17 Cl 0.92864720315121 0.43283179925286 0.25284135202977 35.453 18 Cl 0.07135279684879 0.93283179925286 0.74715864797023 35.453 19 Cl 0.07135279684879 0.56716820074714 0.74715864797023 35.453 20 Cl 0.57135279684879 0.56716820074714 0.75284135202977 35.453 21 Cl 0.42864720315121 0.43283179925286 0.24715864797022 35.453 22 Cl 0.92864720315121 0.06716820074714 0.25284135202977 35.453 23 Cl 0.57135279684879 0.93283179925286 0.75284135202977 35.453 24 Cl 0.42864720315121 0.06716820074714 0.24715864797022 35.453 *25 O 0.30412982855528 0.38320785146666 0.71957146592572 15.999 26 O 0.80412982855528 0.11679214853334 0.78042853407428 15.999 *27 O 0.89957697696855 0.75000000000000 0.37190088881183 15.999 28 O 0.19587017144472 0.88320785146666 0.21957146592572 15.999 *29 O 0.66391133798670 0.25000000000000 0.39116436692158 15.999 30 O 0.83608866201330 0.75000000000000 0.89116436692158 15.999 31 O 0.33608866201330 0.75000000000000 0.60883563307842 15.999 32 O 0.39957697696855 0.75000000000000 0.12809911118817 15.999 33 O 0.19587017144472 0.61679214853334 0.21957146592572 15.999 34 O 0.69587017144472 0.61679214853334 0.28042853407427 15.999 35 O 0.30412982855528 0.11679214853334 0.71957146592572 15.999 36 O 0.69587017144472 0.88320785146666 0.28042853407427 15.999 37 O 0.10042302303145 0.25000000000000 0.62809911118817 15.999 38 O 0.16391133798670 0.25000000000000 0.10883563307842 15.999 39 O 0.80412982855528 0.38320785146666 0.78042853407428 15.999 40 O 0.60042302303145 0.25000000000000 0.87190088881183 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.528660929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.300620239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.688348720000000 Atomic positions (fractional): *1 Ca 0.33571012776960 0.58060415824556 0.88450953149652 40.078 > 1 *2 Ca 0.95979597752076 0.25000000000000 0.90306040696140 40.078 > 2 3 Ca 0.66428987223040 0.41939584175444 0.11549046850348 40.078 > 3 4 Ca 0.04020402247924 0.75000000000000 0.09693959303860 40.078 > 4 5 Ca 0.16428987223040 0.41939584175444 0.38450953149652 40.078 > 5 6 Ca 0.45979597752076 0.25000000000000 0.59693959303860 40.078 > 6 7 Ca 0.16428987223040 0.08060415824556 0.38450953149652 40.078 > 7 8 Ca 0.33571012776960 0.91939584175444 0.88450953149652 40.078 > 8 9 Ca 0.83571012776960 0.91939584175444 0.61549046850348 40.078 > 9 10 Ca 0.83571012776960 0.58060415824556 0.61549046850348 40.078 > 10 11 Ca 0.54020402247924 0.75000000000000 0.40306040696140 40.078 > 11 12 Ca 0.66428987223040 0.08060415824556 0.11549046850348 40.078 > 12 *13 Ge 0.22157963637972 0.25000000000000 0.82294013026940 72.640 > 13 14 Ge 0.77842036362028 0.75000000000000 0.17705986973060 72.640 > 14 15 Ge 0.72157963637972 0.25000000000000 0.67705986973060 72.640 > 15 16 Ge 0.27842036362028 0.75000000000000 0.32294013026940 72.640 > 16 *17 Cl 0.92864720315121 0.43283179925286 0.25284135202977 35.453 > 17 18 Cl 0.07135279684879 0.93283179925286 0.74715864797023 35.453 > 18 19 Cl 0.07135279684879 0.56716820074714 0.74715864797023 35.453 > 19 20 Cl 0.57135279684879 0.56716820074714 0.75284135202977 35.453 > 20 21 Cl 0.42864720315121 0.43283179925286 0.24715864797022 35.453 > 21 22 Cl 0.92864720315121 0.06716820074714 0.25284135202977 35.453 > 22 23 Cl 0.57135279684879 0.93283179925286 0.75284135202977 35.453 > 23 24 Cl 0.42864720315121 0.06716820074714 0.24715864797022 35.453 > 24 *25 O 0.30412982855528 0.38320785146666 0.71957146592572 15.999 > 25 26 O 0.80412982855528 0.11679214853334 0.78042853407428 15.999 > 26 *27 O 0.89957697696855 0.75000000000000 0.37190088881183 15.999 > 27 28 O 0.19587017144472 0.88320785146666 0.21957146592572 15.999 > 28 *29 O 0.66391133798670 0.25000000000000 0.39116436692158 15.999 > 29 30 O 0.83608866201330 0.75000000000000 0.89116436692158 15.999 > 30 31 O 0.33608866201330 0.75000000000000 0.60883563307842 15.999 > 31 32 O 0.39957697696855 0.75000000000000 0.12809911118817 15.999 > 32 33 O 0.19587017144472 0.61679214853334 0.21957146592572 15.999 > 33 34 O 0.69587017144472 0.61679214853334 0.28042853407427 15.999 > 34 35 O 0.30412982855528 0.11679214853334 0.71957146592572 15.999 > 35 36 O 0.69587017144472 0.88320785146666 0.28042853407427 15.999 > 36 37 O 0.10042302303145 0.25000000000000 0.62809911118817 15.999 > 37 38 O 0.16391133798670 0.25000000000000 0.10883563307842 15.999 > 38 39 O 0.80412982855528 0.38320785146666 0.78042853407428 15.999 > 39 40 O 0.60042302303145 0.25000000000000 0.87190088881183 15.999 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.528660929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.300620239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.376697439999999 Atomic positions (fractional): *1 Ca 0.33571012776960 0.58060415824556 0.44225476574826 40.078 > 1 2 Ca 0.33571012776960 0.58060415824556 0.94225476574826 40.078 > 1 *3 Ca 0.95979597752076 0.25000000000000 0.45153020348070 40.078 > 2 4 Ca 0.95979597752076 0.25000000000000 0.95153020348070 40.078 > 2 5 Ca 0.66428987223040 0.41939584175444 0.05774523425174 40.078 > 3 6 Ca 0.66428987223040 0.41939584175444 0.55774523425174 40.078 > 3 7 Ca 0.04020402247924 0.75000000000000 0.04846979651930 40.078 > 4 8 Ca 0.04020402247924 0.75000000000000 0.54846979651930 40.078 > 4 9 Ca 0.16428987223040 0.41939584175444 0.19225476574826 40.078 > 5 10 Ca 0.16428987223040 0.41939584175444 0.69225476574826 40.078 > 5 11 Ca 0.45979597752076 0.25000000000000 0.29846979651930 40.078 > 6 12 Ca 0.45979597752076 0.25000000000000 0.79846979651930 40.078 > 6 13 Ca 0.16428987223040 0.08060415824556 0.19225476574826 40.078 > 7 14 Ca 0.16428987223040 0.08060415824556 0.69225476574826 40.078 > 7 15 Ca 0.33571012776960 0.91939584175444 0.44225476574826 40.078 > 8 16 Ca 0.33571012776960 0.91939584175444 0.94225476574826 40.078 > 8 17 Ca 0.83571012776960 0.91939584175444 0.30774523425174 40.078 > 9 18 Ca 0.83571012776960 0.91939584175444 0.80774523425174 40.078 > 9 19 Ca 0.83571012776960 0.58060415824556 0.30774523425174 40.078 > 10 20 Ca 0.83571012776960 0.58060415824556 0.80774523425174 40.078 > 10 21 Ca 0.54020402247924 0.75000000000000 0.20153020348070 40.078 > 11 22 Ca 0.54020402247924 0.75000000000000 0.70153020348070 40.078 > 11 23 Ca 0.66428987223040 0.08060415824556 0.05774523425174 40.078 > 12 24 Ca 0.66428987223040 0.08060415824556 0.55774523425174 40.078 > 12 *25 Ge 0.22157963637972 0.25000000000000 0.41147006513470 72.640 > 13 26 Ge 0.22157963637972 0.25000000000000 0.91147006513470 72.640 > 13 27 Ge 0.77842036362028 0.75000000000000 0.08852993486530 72.640 > 14 28 Ge 0.77842036362028 0.75000000000000 0.58852993486530 72.640 > 14 29 Ge 0.72157963637972 0.25000000000000 0.33852993486530 72.640 > 15 30 Ge 0.72157963637972 0.25000000000000 0.83852993486530 72.640 > 15 31 Ge 0.27842036362028 0.75000000000000 0.16147006513470 72.640 > 16 32 Ge 0.27842036362028 0.75000000000000 0.66147006513470 72.640 > 16 *33 Cl 0.92864720315121 0.43283179925286 0.12642067601489 35.453 > 17 34 Cl 0.92864720315121 0.43283179925286 0.62642067601489 35.453 > 17 35 Cl 0.07135279684879 0.93283179925286 0.37357932398511 35.453 > 18 36 Cl 0.07135279684879 0.93283179925286 0.87357932398511 35.453 > 18 37 Cl 0.07135279684879 0.56716820074714 0.37357932398511 35.453 > 19 38 Cl 0.07135279684879 0.56716820074714 0.87357932398511 35.453 > 19 39 Cl 0.57135279684879 0.56716820074714 0.37642067601489 35.453 > 20 40 Cl 0.57135279684879 0.56716820074714 0.87642067601489 35.453 > 20 41 Cl 0.42864720315121 0.43283179925286 0.12357932398511 35.453 > 21 42 Cl 0.42864720315121 0.43283179925286 0.62357932398511 35.453 > 21 43 Cl 0.92864720315121 0.06716820074714 0.12642067601489 35.453 > 22 44 Cl 0.92864720315121 0.06716820074714 0.62642067601489 35.453 > 22 45 Cl 0.57135279684879 0.93283179925286 0.37642067601489 35.453 > 23 46 Cl 0.57135279684879 0.93283179925286 0.87642067601489 35.453 > 23 47 Cl 0.42864720315121 0.06716820074714 0.12357932398511 35.453 > 24 48 Cl 0.42864720315121 0.06716820074714 0.62357932398511 35.453 > 24 *49 O 0.30412982855528 0.38320785146666 0.35978573296286 15.999 > 25 50 O 0.30412982855528 0.38320785146666 0.85978573296286 15.999 > 25 51 O 0.80412982855528 0.11679214853334 0.39021426703714 15.999 > 26 52 O 0.80412982855528 0.11679214853334 0.89021426703714 15.999 > 26 *53 O 0.89957697696855 0.75000000000000 0.18595044440591 15.999 > 27 54 O 0.89957697696855 0.75000000000000 0.68595044440591 15.999 > 27 55 O 0.19587017144472 0.88320785146666 0.10978573296286 15.999 > 28 56 O 0.19587017144472 0.88320785146666 0.60978573296286 15.999 > 28 *57 O 0.66391133798670 0.25000000000000 0.19558218346079 15.999 > 29 58 O 0.66391133798670 0.25000000000000 0.69558218346079 15.999 > 29 59 O 0.83608866201330 0.75000000000000 0.44558218346079 15.999 > 30 60 O 0.83608866201330 0.75000000000000 0.94558218346079 15.999 > 30 61 O 0.33608866201330 0.75000000000000 0.30441781653921 15.999 > 31 62 O 0.33608866201330 0.75000000000000 0.80441781653921 15.999 > 31 63 O 0.39957697696855 0.75000000000000 0.06404955559409 15.999 > 32 64 O 0.39957697696855 0.75000000000000 0.56404955559409 15.999 > 32 65 O 0.19587017144472 0.61679214853334 0.10978573296286 15.999 > 33 66 O 0.19587017144472 0.61679214853334 0.60978573296286 15.999 > 33 67 O 0.69587017144472 0.61679214853334 0.14021426703714 15.999 > 34 68 O 0.69587017144472 0.61679214853334 0.64021426703714 15.999 > 34 69 O 0.30412982855528 0.11679214853334 0.35978573296286 15.999 > 35 70 O 0.30412982855528 0.11679214853334 0.85978573296286 15.999 > 35 71 O 0.69587017144472 0.88320785146666 0.14021426703714 15.999 > 36 72 O 0.69587017144472 0.88320785146666 0.64021426703714 15.999 > 36 73 O 0.10042302303145 0.25000000000000 0.31404955559409 15.999 > 37 74 O 0.10042302303145 0.25000000000000 0.81404955559409 15.999 > 37 75 O 0.16391133798670 0.25000000000000 0.05441781653921 15.999 > 38 76 O 0.16391133798670 0.25000000000000 0.55441781653921 15.999 > 38 77 O 0.80412982855528 0.38320785146666 0.39021426703714 15.999 > 39 78 O 0.80412982855528 0.38320785146666 0.89021426703714 15.999 > 39 79 O 0.60042302303145 0.25000000000000 0.43595044440591 15.999 > 40 80 O 0.60042302303145 0.25000000000000 0.93595044440591 15.999 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2961243 0.0000000 0.0000000 0.0000000 3.2730950 0.0000000 0.0000000 0.0000000 3.3173120 -------------------------- Born effective charges -------------------------- 1 Ca 2.3126949 -0.0105834 0.0892236 0.0302968 2.5913226 0.1821588 0.0102751 -0.0141378 2.5141738 2 Ca 2.7112179 0.0000000 -0.0610940 0.0000000 2.2309504 -0.0000000 -0.0296477 -0.0000000 2.2133151 3 Ca 2.3126949 -0.0105834 0.0892236 0.0302968 2.5913226 0.1821588 0.0102751 -0.0141378 2.5141738 4 Ca 2.7112179 0.0000000 -0.0610940 0.0000000 2.2309504 -0.0000000 -0.0296477 -0.0000000 2.2133151 5 Ca 2.3126949 -0.0105834 -0.0892236 0.0302968 2.5913226 -0.1821588 -0.0102751 0.0141378 2.5141738 6 Ca 2.7112179 0.0000000 0.0610940 0.0000000 2.2309504 -0.0000000 0.0296477 -0.0000000 2.2133151 7 Ca 2.3126949 0.0105834 -0.0892236 -0.0302968 2.5913226 0.1821588 -0.0102751 -0.0141378 2.5141738 8 Ca 2.3126949 0.0105834 0.0892236 -0.0302968 2.5913226 -0.1821588 0.0102751 0.0141378 2.5141738 9 Ca 2.3126949 0.0105834 -0.0892236 -0.0302968 2.5913226 0.1821588 -0.0102751 -0.0141378 2.5141738 10 Ca 2.3126949 -0.0105834 -0.0892236 0.0302968 2.5913226 -0.1821588 -0.0102751 0.0141378 2.5141738 11 Ca 2.7112179 0.0000000 0.0610940 0.0000000 2.2309504 -0.0000000 0.0296477 -0.0000000 2.2133151 12 Ca 2.3126949 0.0105834 0.0892236 -0.0302968 2.5913226 -0.1821588 0.0102751 0.0141378 2.5141738 13 Ge 2.8825727 0.0000000 -0.1511359 0.0000000 2.9154742 -0.0000000 -0.1655749 -0.0000000 2.9338031 14 Ge 2.8825727 0.0000000 -0.1511359 0.0000000 2.9154742 -0.0000000 -0.1655749 -0.0000000 2.9338031 15 Ge 2.8825727 0.0000000 0.1511359 0.0000000 2.9154742 -0.0000000 0.1655749 -0.0000000 2.9338031 16 Ge 2.8825727 0.0000000 0.1511359 0.0000000 2.9154742 -0.0000000 0.1655749 -0.0000000 2.9338031 17 Cl -1.3522215 0.0836966 0.0040828 0.0750245 -1.1043882 -0.3120883 0.0042468 -0.3061266 -1.1777783 18 Cl -1.3522215 -0.0836966 0.0040828 -0.0750245 -1.1043882 0.3120883 0.0042468 0.3061266 -1.1777783 19 Cl -1.3522215 0.0836966 0.0040828 0.0750245 -1.1043882 -0.3120883 0.0042468 -0.3061266 -1.1777783 20 Cl -1.3522215 0.0836966 -0.0040828 0.0750245 -1.1043882 0.3120883 -0.0042468 0.3061266 -1.1777783 21 Cl -1.3522215 0.0836966 -0.0040828 0.0750245 -1.1043882 0.3120883 -0.0042468 0.3061266 -1.1777783 22 Cl -1.3522215 -0.0836966 0.0040828 -0.0750245 -1.1043882 0.3120883 0.0042468 0.3061266 -1.1777783 23 Cl -1.3522215 -0.0836966 -0.0040828 -0.0750245 -1.1043882 -0.3120883 -0.0042468 -0.3061266 -1.1777783 24 Cl -1.3522215 -0.0836966 -0.0040828 -0.0750245 -1.1043882 -0.3120883 -0.0042468 -0.3061266 -1.1777783 25 O -1.9138607 -0.2149221 0.1125678 -0.2454540 -2.3008706 0.0396866 0.0454747 -0.0794481 -1.6001956 26 O -1.9138607 0.2149221 -0.1125678 0.2454540 -2.3008706 0.0396866 -0.0454747 -0.0794481 -1.6001956 27 O -2.0393861 0.0000000 0.0129427 0.0000000 -1.8346092 -0.0000000 0.0349395 -0.0000000 -2.0213475 28 O -1.9138607 0.2149221 -0.1125678 0.2454540 -2.3008706 0.0396866 -0.0454747 -0.0794481 -1.6001956 29 O -1.6476299 0.0000000 -0.2023601 0.0000000 -1.6839429 -0.0000000 -0.2814245 -0.0000000 -2.5981705 30 O -1.6476299 0.0000000 0.2023601 0.0000000 -1.6839429 -0.0000000 0.2814245 -0.0000000 -2.5981705 31 O -1.6476299 0.0000000 -0.2023601 0.0000000 -1.6839429 -0.0000000 -0.2814245 -0.0000000 -2.5981705 32 O -2.0393861 0.0000000 -0.0129427 0.0000000 -1.8346092 -0.0000000 -0.0349395 -0.0000000 -2.0213475 33 O -1.9138607 -0.2149221 -0.1125678 -0.2454540 -2.3008706 -0.0396866 -0.0454747 0.0794481 -1.6001956 34 O -1.9138607 -0.2149221 0.1125678 -0.2454540 -2.3008706 0.0396866 0.0454747 -0.0794481 -1.6001956 35 O -1.9138607 0.2149221 0.1125678 0.2454540 -2.3008706 -0.0396866 0.0454747 0.0794481 -1.6001956 36 O -1.9138607 0.2149221 0.1125678 0.2454540 -2.3008706 -0.0396866 0.0454747 0.0794481 -1.6001956 37 O -2.0393861 0.0000000 0.0129427 0.0000000 -1.8346092 -0.0000000 0.0349395 -0.0000000 -2.0213475 38 O -1.6476299 0.0000000 0.2023601 0.0000000 -1.6839429 -0.0000000 0.2814245 -0.0000000 -2.5981705 39 O -1.9138607 -0.2149221 -0.1125678 -0.2454540 -2.3008706 -0.0396866 -0.0454747 0.0794481 -1.6001956 40 O -2.0393861 0.0000000 -0.0129427 0.0000000 -1.8346092 -0.0000000 -0.0349395 -0.0000000 -2.0213475 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1922 Number of blocks in projector: 1922 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 336 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 336 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 262 Use standard eigh solver. Tree of FC basis block matrices: - (1922, 1875), data: False |-- (262, 255), data: True |-- (262, 255), data: True |-- (262, 255), data: True |-- (336, 330), data: True |-- (336, 330), data: True |-- (464, 450), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.230 Solver_block: 200 / 640 - Time: 2.266 Solver_block: 300 / 640 - Time: 2.281 Solver_block: 400 / 640 - Time: 2.348 Solver_block: 500 / 640 - Time: 2.285 Solver_block: 600 / 640 - Time: 2.368 Solver_block: 640 / 640 - Time: 0.983 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.047 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1922 Number of blocks in projector: 1922 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 336 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 336 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 262 Use standard eigh solver. Tree of FC basis block matrices: - (1922, 1875), data: False |-- (262, 255), data: True |-- (262, 255), data: True |-- (262, 255), data: True |-- (336, 330), data: True |-- (336, 330), data: True |-- (464, 450), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 11:58:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:58:45]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.528660929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.300620239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.688348720000000 Atomic positions (fractional): 1 Ca 0.33571012776960 0.58060415824556 0.88450953149652 40.078 2 Ca 0.95979597752076 0.25000000000000 0.90306040696140 40.078 3 Ca 0.66428987223040 0.41939584175444 0.11549046850348 40.078 4 Ca 0.04020402247924 0.75000000000000 0.09693959303860 40.078 5 Ca 0.16428987223040 0.41939584175444 0.38450953149652 40.078 6 Ca 0.45979597752076 0.25000000000000 0.59693959303860 40.078 7 Ca 0.16428987223040 0.08060415824556 0.38450953149652 40.078 8 Ca 0.33571012776960 0.91939584175444 0.88450953149652 40.078 9 Ca 0.83571012776960 0.91939584175444 0.61549046850348 40.078 10 Ca 0.83571012776960 0.58060415824556 0.61549046850348 40.078 11 Ca 0.54020402247924 0.75000000000000 0.40306040696140 40.078 12 Ca 0.66428987223040 0.08060415824556 0.11549046850348 40.078 13 Ge 0.22157963637972 0.25000000000000 0.82294013026940 72.640 14 Ge 0.77842036362028 0.75000000000000 0.17705986973060 72.640 15 Ge 0.72157963637972 0.25000000000000 0.67705986973060 72.640 16 Ge 0.27842036362028 0.75000000000000 0.32294013026940 72.640 17 Cl 0.92864720315121 0.43283179925286 0.25284135202977 35.453 18 Cl 0.07135279684879 0.93283179925286 0.74715864797023 35.453 19 Cl 0.07135279684879 0.56716820074714 0.74715864797023 35.453 20 Cl 0.57135279684879 0.56716820074714 0.75284135202977 35.453 21 Cl 0.42864720315121 0.43283179925286 0.24715864797022 35.453 22 Cl 0.92864720315121 0.06716820074714 0.25284135202977 35.453 23 Cl 0.57135279684879 0.93283179925286 0.75284135202977 35.453 24 Cl 0.42864720315121 0.06716820074714 0.24715864797022 35.453 25 O 0.30412982855528 0.38320785146666 0.71957146592572 15.999 26 O 0.80412982855528 0.11679214853334 0.78042853407428 15.999 27 O 0.89957697696855 0.75000000000000 0.37190088881183 15.999 28 O 0.19587017144472 0.88320785146666 0.21957146592572 15.999 29 O 0.66391133798670 0.25000000000000 0.39116436692158 15.999 30 O 0.83608866201330 0.75000000000000 0.89116436692158 15.999 31 O 0.33608866201330 0.75000000000000 0.60883563307842 15.999 32 O 0.39957697696855 0.75000000000000 0.12809911118817 15.999 33 O 0.19587017144472 0.61679214853334 0.21957146592572 15.999 34 O 0.69587017144472 0.61679214853334 0.28042853407427 15.999 35 O 0.30412982855528 0.11679214853334 0.71957146592572 15.999 36 O 0.69587017144472 0.88320785146666 0.28042853407427 15.999 37 O 0.10042302303145 0.25000000000000 0.62809911118817 15.999 38 O 0.16391133798670 0.25000000000000 0.10883563307842 15.999 39 O 0.80412982855528 0.38320785146666 0.78042853407428 15.999 40 O 0.60042302303145 0.25000000000000 0.87190088881183 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.528660929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.300620239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.376697439999999 Atomic positions (fractional): 1 Ca 0.33571012776960 0.58060415824556 0.44225476574826 40.078 > 1 2 Ca 0.33571012776960 0.58060415824556 0.94225476574826 40.078 > 1 3 Ca 0.95979597752076 0.25000000000000 0.45153020348070 40.078 > 3 4 Ca 0.95979597752076 0.25000000000000 0.95153020348070 40.078 > 3 5 Ca 0.66428987223040 0.41939584175444 0.05774523425174 40.078 > 5 6 Ca 0.66428987223040 0.41939584175444 0.55774523425174 40.078 > 5 7 Ca 0.04020402247924 0.75000000000000 0.04846979651930 40.078 > 7 8 Ca 0.04020402247924 0.75000000000000 0.54846979651930 40.078 > 7 9 Ca 0.16428987223040 0.41939584175444 0.19225476574826 40.078 > 9 10 Ca 0.16428987223040 0.41939584175444 0.69225476574826 40.078 > 9 11 Ca 0.45979597752076 0.25000000000000 0.29846979651930 40.078 > 11 12 Ca 0.45979597752076 0.25000000000000 0.79846979651930 40.078 > 11 13 Ca 0.16428987223040 0.08060415824556 0.19225476574826 40.078 > 13 14 Ca 0.16428987223040 0.08060415824556 0.69225476574826 40.078 > 13 15 Ca 0.33571012776960 0.91939584175444 0.44225476574826 40.078 > 15 16 Ca 0.33571012776960 0.91939584175444 0.94225476574826 40.078 > 15 17 Ca 0.83571012776960 0.91939584175444 0.30774523425174 40.078 > 17 18 Ca 0.83571012776960 0.91939584175444 0.80774523425174 40.078 > 17 19 Ca 0.83571012776960 0.58060415824556 0.30774523425174 40.078 > 19 20 Ca 0.83571012776960 0.58060415824556 0.80774523425174 40.078 > 19 21 Ca 0.54020402247924 0.75000000000000 0.20153020348070 40.078 > 21 22 Ca 0.54020402247924 0.75000000000000 0.70153020348070 40.078 > 21 23 Ca 0.66428987223040 0.08060415824556 0.05774523425174 40.078 > 23 24 Ca 0.66428987223040 0.08060415824556 0.55774523425174 40.078 > 23 25 Ge 0.22157963637972 0.25000000000000 0.41147006513470 72.640 > 25 26 Ge 0.22157963637972 0.25000000000000 0.91147006513470 72.640 > 25 27 Ge 0.77842036362028 0.75000000000000 0.08852993486530 72.640 > 27 28 Ge 0.77842036362028 0.75000000000000 0.58852993486530 72.640 > 27 29 Ge 0.72157963637972 0.25000000000000 0.33852993486530 72.640 > 29 30 Ge 0.72157963637972 0.25000000000000 0.83852993486530 72.640 > 29 31 Ge 0.27842036362028 0.75000000000000 0.16147006513470 72.640 > 31 32 Ge 0.27842036362028 0.75000000000000 0.66147006513470 72.640 > 31 33 Cl 0.92864720315121 0.43283179925286 0.12642067601489 35.453 > 33 34 Cl 0.92864720315121 0.43283179925286 0.62642067601489 35.453 > 33 35 Cl 0.07135279684879 0.93283179925286 0.37357932398511 35.453 > 35 36 Cl 0.07135279684879 0.93283179925286 0.87357932398511 35.453 > 35 37 Cl 0.07135279684879 0.56716820074714 0.37357932398511 35.453 > 37 38 Cl 0.07135279684879 0.56716820074714 0.87357932398511 35.453 > 37 39 Cl 0.57135279684879 0.56716820074714 0.37642067601489 35.453 > 39 40 Cl 0.57135279684879 0.56716820074714 0.87642067601489 35.453 > 39 41 Cl 0.42864720315121 0.43283179925286 0.12357932398511 35.453 > 41 42 Cl 0.42864720315121 0.43283179925286 0.62357932398511 35.453 > 41 43 Cl 0.92864720315121 0.06716820074714 0.12642067601489 35.453 > 43 44 Cl 0.92864720315121 0.06716820074714 0.62642067601489 35.453 > 43 45 Cl 0.57135279684879 0.93283179925286 0.37642067601489 35.453 > 45 46 Cl 0.57135279684879 0.93283179925286 0.87642067601489 35.453 > 45 47 Cl 0.42864720315121 0.06716820074714 0.12357932398511 35.453 > 47 48 Cl 0.42864720315121 0.06716820074714 0.62357932398511 35.453 > 47 49 O 0.30412982855528 0.38320785146666 0.35978573296286 15.999 > 49 50 O 0.30412982855528 0.38320785146666 0.85978573296286 15.999 > 49 51 O 0.80412982855528 0.11679214853334 0.39021426703714 15.999 > 51 52 O 0.80412982855528 0.11679214853334 0.89021426703714 15.999 > 51 53 O 0.89957697696855 0.75000000000000 0.18595044440591 15.999 > 53 54 O 0.89957697696855 0.75000000000000 0.68595044440591 15.999 > 53 55 O 0.19587017144472 0.88320785146666 0.10978573296286 15.999 > 55 56 O 0.19587017144472 0.88320785146666 0.60978573296286 15.999 > 55 57 O 0.66391133798670 0.25000000000000 0.19558218346079 15.999 > 57 58 O 0.66391133798670 0.25000000000000 0.69558218346079 15.999 > 57 59 O 0.83608866201330 0.75000000000000 0.44558218346079 15.999 > 59 60 O 0.83608866201330 0.75000000000000 0.94558218346079 15.999 > 59 61 O 0.33608866201330 0.75000000000000 0.30441781653921 15.999 > 61 62 O 0.33608866201330 0.75000000000000 0.80441781653921 15.999 > 61 63 O 0.39957697696855 0.75000000000000 0.06404955559409 15.999 > 63 64 O 0.39957697696855 0.75000000000000 0.56404955559409 15.999 > 63 65 O 0.19587017144472 0.61679214853334 0.10978573296286 15.999 > 65 66 O 0.19587017144472 0.61679214853334 0.60978573296286 15.999 > 65 67 O 0.69587017144472 0.61679214853334 0.14021426703714 15.999 > 67 68 O 0.69587017144472 0.61679214853334 0.64021426703714 15.999 > 67 69 O 0.30412982855528 0.11679214853334 0.35978573296286 15.999 > 69 70 O 0.30412982855528 0.11679214853334 0.85978573296286 15.999 > 69 71 O 0.69587017144472 0.88320785146666 0.14021426703714 15.999 > 71 72 O 0.69587017144472 0.88320785146666 0.64021426703714 15.999 > 71 73 O 0.10042302303145 0.25000000000000 0.31404955559409 15.999 > 73 74 O 0.10042302303145 0.25000000000000 0.81404955559409 15.999 > 73 75 O 0.16391133798670 0.25000000000000 0.05441781653921 15.999 > 75 76 O 0.16391133798670 0.25000000000000 0.55441781653921 15.999 > 75 77 O 0.80412982855528 0.38320785146666 0.39021426703714 15.999 > 77 78 O 0.80412982855528 0.38320785146666 0.89021426703714 15.999 > 77 79 O 0.60042302303145 0.25000000000000 0.43595044440591 15.999 > 79 80 O 0.60042302303145 0.25000000000000 0.93595044440591 15.999 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2961243 0.0000000 0.0000000 0.0000000 3.2730950 0.0000000 0.0000000 0.0000000 3.3173120 -------------------------- Born effective charges -------------------------- 1 Ca 2.3126949 -0.0105834 0.0892236 0.0302968 2.5913226 0.1821588 0.0102751 -0.0141378 2.5141738 2 Ca 2.7112179 0.0000000 -0.0610940 0.0000000 2.2309504 -0.0000000 -0.0296477 -0.0000000 2.2133151 3 Ca 2.3126949 -0.0105834 0.0892236 0.0302968 2.5913226 0.1821588 0.0102751 -0.0141378 2.5141738 4 Ca 2.7112179 0.0000000 -0.0610940 0.0000000 2.2309504 -0.0000000 -0.0296477 -0.0000000 2.2133151 5 Ca 2.3126949 -0.0105834 -0.0892236 0.0302968 2.5913226 -0.1821588 -0.0102751 0.0141378 2.5141738 6 Ca 2.7112179 0.0000000 0.0610940 0.0000000 2.2309504 -0.0000000 0.0296477 -0.0000000 2.2133151 7 Ca 2.3126949 0.0105834 -0.0892236 -0.0302968 2.5913226 0.1821588 -0.0102751 -0.0141378 2.5141738 8 Ca 2.3126949 0.0105834 0.0892236 -0.0302968 2.5913226 -0.1821588 0.0102751 0.0141378 2.5141738 9 Ca 2.3126949 0.0105834 -0.0892236 -0.0302968 2.5913226 0.1821588 -0.0102751 -0.0141378 2.5141738 10 Ca 2.3126949 -0.0105834 -0.0892236 0.0302968 2.5913226 -0.1821588 -0.0102751 0.0141378 2.5141738 11 Ca 2.7112179 0.0000000 0.0610940 0.0000000 2.2309504 -0.0000000 0.0296477 -0.0000000 2.2133151 12 Ca 2.3126949 0.0105834 0.0892236 -0.0302968 2.5913226 -0.1821588 0.0102751 0.0141378 2.5141738 13 Ge 2.8825727 0.0000000 -0.1511359 0.0000000 2.9154742 -0.0000000 -0.1655749 -0.0000000 2.9338031 14 Ge 2.8825727 0.0000000 -0.1511359 0.0000000 2.9154742 -0.0000000 -0.1655749 -0.0000000 2.9338031 15 Ge 2.8825727 0.0000000 0.1511359 0.0000000 2.9154742 -0.0000000 0.1655749 -0.0000000 2.9338031 16 Ge 2.8825727 0.0000000 0.1511359 0.0000000 2.9154742 -0.0000000 0.1655749 -0.0000000 2.9338031 17 Cl -1.3522215 0.0836966 0.0040828 0.0750245 -1.1043882 -0.3120883 0.0042468 -0.3061266 -1.1777783 18 Cl -1.3522215 -0.0836966 0.0040828 -0.0750245 -1.1043882 0.3120883 0.0042468 0.3061266 -1.1777783 19 Cl -1.3522215 0.0836966 0.0040828 0.0750245 -1.1043882 -0.3120883 0.0042468 -0.3061266 -1.1777783 20 Cl -1.3522215 0.0836966 -0.0040828 0.0750245 -1.1043882 0.3120883 -0.0042468 0.3061266 -1.1777783 21 Cl -1.3522215 0.0836966 -0.0040828 0.0750245 -1.1043882 0.3120883 -0.0042468 0.3061266 -1.1777783 22 Cl -1.3522215 -0.0836966 0.0040828 -0.0750245 -1.1043882 0.3120883 0.0042468 0.3061266 -1.1777783 23 Cl -1.3522215 -0.0836966 -0.0040828 -0.0750245 -1.1043882 -0.3120883 -0.0042468 -0.3061266 -1.1777783 24 Cl -1.3522215 -0.0836966 -0.0040828 -0.0750245 -1.1043882 -0.3120883 -0.0042468 -0.3061266 -1.1777783 25 O -1.9138607 -0.2149221 0.1125678 -0.2454540 -2.3008706 0.0396866 0.0454747 -0.0794481 -1.6001956 26 O -1.9138607 0.2149221 -0.1125678 0.2454540 -2.3008706 0.0396866 -0.0454747 -0.0794481 -1.6001956 27 O -2.0393861 0.0000000 0.0129427 0.0000000 -1.8346092 -0.0000000 0.0349395 -0.0000000 -2.0213475 28 O -1.9138607 0.2149221 -0.1125678 0.2454540 -2.3008706 0.0396866 -0.0454747 -0.0794481 -1.6001956 29 O -1.6476299 0.0000000 -0.2023601 0.0000000 -1.6839429 -0.0000000 -0.2814245 -0.0000000 -2.5981705 30 O -1.6476299 0.0000000 0.2023601 0.0000000 -1.6839429 -0.0000000 0.2814245 -0.0000000 -2.5981705 31 O -1.6476299 0.0000000 -0.2023601 0.0000000 -1.6839429 -0.0000000 -0.2814245 -0.0000000 -2.5981705 32 O -2.0393861 0.0000000 -0.0129427 0.0000000 -1.8346092 -0.0000000 -0.0349395 -0.0000000 -2.0213475 33 O -1.9138607 -0.2149221 -0.1125678 -0.2454540 -2.3008706 -0.0396866 -0.0454747 0.0794481 -1.6001956 34 O -1.9138607 -0.2149221 0.1125678 -0.2454540 -2.3008706 0.0396866 0.0454747 -0.0794481 -1.6001956 35 O -1.9138607 0.2149221 0.1125678 0.2454540 -2.3008706 -0.0396866 0.0454747 0.0794481 -1.6001956 36 O -1.9138607 0.2149221 0.1125678 0.2454540 -2.3008706 -0.0396866 0.0454747 0.0794481 -1.6001956 37 O -2.0393861 0.0000000 0.0129427 0.0000000 -1.8346092 -0.0000000 0.0349395 -0.0000000 -2.0213475 38 O -1.6476299 0.0000000 0.2023601 0.0000000 -1.6839429 -0.0000000 0.2814245 -0.0000000 -2.5981705 39 O -1.9138607 -0.2149221 -0.1125678 -0.2454540 -2.3008706 -0.0396866 -0.0454747 0.0794481 -1.6001956 40 O -2.0393861 0.0000000 -0.0129427 0.0000000 -1.8346092 -0.0000000 -0.0349395 -0.0000000 -2.0213475 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (zzz) -0.00000003 (zzz) -0.00000003 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zx) -0.00000001 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:59:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:59:05]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.528660929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.300620239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.688348720000000 Atomic positions (fractional): 1 Ca 0.33571012776960 0.58060415824556 0.88450953149652 40.078 2 Ca 0.95979597752076 0.25000000000000 0.90306040696140 40.078 3 Ca 0.66428987223040 0.41939584175444 0.11549046850348 40.078 4 Ca 0.04020402247924 0.75000000000000 0.09693959303860 40.078 5 Ca 0.16428987223040 0.41939584175444 0.38450953149652 40.078 6 Ca 0.45979597752076 0.25000000000000 0.59693959303860 40.078 7 Ca 0.16428987223040 0.08060415824556 0.38450953149652 40.078 8 Ca 0.33571012776960 0.91939584175444 0.88450953149652 40.078 9 Ca 0.83571012776960 0.91939584175444 0.61549046850348 40.078 10 Ca 0.83571012776960 0.58060415824556 0.61549046850348 40.078 11 Ca 0.54020402247924 0.75000000000000 0.40306040696140 40.078 12 Ca 0.66428987223040 0.08060415824556 0.11549046850348 40.078 13 Ge 0.22157963637972 0.25000000000000 0.82294013026940 72.640 14 Ge 0.77842036362028 0.75000000000000 0.17705986973060 72.640 15 Ge 0.72157963637972 0.25000000000000 0.67705986973060 72.640 16 Ge 0.27842036362028 0.75000000000000 0.32294013026940 72.640 17 Cl 0.92864720315121 0.43283179925286 0.25284135202977 35.453 18 Cl 0.07135279684879 0.93283179925286 0.74715864797023 35.453 19 Cl 0.07135279684879 0.56716820074714 0.74715864797023 35.453 20 Cl 0.57135279684879 0.56716820074714 0.75284135202977 35.453 21 Cl 0.42864720315121 0.43283179925286 0.24715864797022 35.453 22 Cl 0.92864720315121 0.06716820074714 0.25284135202977 35.453 23 Cl 0.57135279684879 0.93283179925286 0.75284135202977 35.453 24 Cl 0.42864720315121 0.06716820074714 0.24715864797022 35.453 25 O 0.30412982855528 0.38320785146666 0.71957146592572 15.999 26 O 0.80412982855528 0.11679214853334 0.78042853407428 15.999 27 O 0.89957697696855 0.75000000000000 0.37190088881183 15.999 28 O 0.19587017144472 0.88320785146666 0.21957146592572 15.999 29 O 0.66391133798670 0.25000000000000 0.39116436692158 15.999 30 O 0.83608866201330 0.75000000000000 0.89116436692158 15.999 31 O 0.33608866201330 0.75000000000000 0.60883563307842 15.999 32 O 0.39957697696855 0.75000000000000 0.12809911118817 15.999 33 O 0.19587017144472 0.61679214853334 0.21957146592572 15.999 34 O 0.69587017144472 0.61679214853334 0.28042853407427 15.999 35 O 0.30412982855528 0.11679214853334 0.71957146592572 15.999 36 O 0.69587017144472 0.88320785146666 0.28042853407427 15.999 37 O 0.10042302303145 0.25000000000000 0.62809911118817 15.999 38 O 0.16391133798670 0.25000000000000 0.10883563307842 15.999 39 O 0.80412982855528 0.38320785146666 0.78042853407428 15.999 40 O 0.60042302303145 0.25000000000000 0.87190088881183 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.528660929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.300620239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.376697439999999 Atomic positions (fractional): 1 Ca 0.33571012776960 0.58060415824556 0.44225476574826 40.078 > 1 2 Ca 0.33571012776960 0.58060415824556 0.94225476574826 40.078 > 1 3 Ca 0.95979597752076 0.25000000000000 0.45153020348070 40.078 > 3 4 Ca 0.95979597752076 0.25000000000000 0.95153020348070 40.078 > 3 5 Ca 0.66428987223040 0.41939584175444 0.05774523425174 40.078 > 5 6 Ca 0.66428987223040 0.41939584175444 0.55774523425174 40.078 > 5 7 Ca 0.04020402247924 0.75000000000000 0.04846979651930 40.078 > 7 8 Ca 0.04020402247924 0.75000000000000 0.54846979651930 40.078 > 7 9 Ca 0.16428987223040 0.41939584175444 0.19225476574826 40.078 > 9 10 Ca 0.16428987223040 0.41939584175444 0.69225476574826 40.078 > 9 11 Ca 0.45979597752076 0.25000000000000 0.29846979651930 40.078 > 11 12 Ca 0.45979597752076 0.25000000000000 0.79846979651930 40.078 > 11 13 Ca 0.16428987223040 0.08060415824556 0.19225476574826 40.078 > 13 14 Ca 0.16428987223040 0.08060415824556 0.69225476574826 40.078 > 13 15 Ca 0.33571012776960 0.91939584175444 0.44225476574826 40.078 > 15 16 Ca 0.33571012776960 0.91939584175444 0.94225476574826 40.078 > 15 17 Ca 0.83571012776960 0.91939584175444 0.30774523425174 40.078 > 17 18 Ca 0.83571012776960 0.91939584175444 0.80774523425174 40.078 > 17 19 Ca 0.83571012776960 0.58060415824556 0.30774523425174 40.078 > 19 20 Ca 0.83571012776960 0.58060415824556 0.80774523425174 40.078 > 19 21 Ca 0.54020402247924 0.75000000000000 0.20153020348070 40.078 > 21 22 Ca 0.54020402247924 0.75000000000000 0.70153020348070 40.078 > 21 23 Ca 0.66428987223040 0.08060415824556 0.05774523425174 40.078 > 23 24 Ca 0.66428987223040 0.08060415824556 0.55774523425174 40.078 > 23 25 Ge 0.22157963637972 0.25000000000000 0.41147006513470 72.640 > 25 26 Ge 0.22157963637972 0.25000000000000 0.91147006513470 72.640 > 25 27 Ge 0.77842036362028 0.75000000000000 0.08852993486530 72.640 > 27 28 Ge 0.77842036362028 0.75000000000000 0.58852993486530 72.640 > 27 29 Ge 0.72157963637972 0.25000000000000 0.33852993486530 72.640 > 29 30 Ge 0.72157963637972 0.25000000000000 0.83852993486530 72.640 > 29 31 Ge 0.27842036362028 0.75000000000000 0.16147006513470 72.640 > 31 32 Ge 0.27842036362028 0.75000000000000 0.66147006513470 72.640 > 31 33 Cl 0.92864720315121 0.43283179925286 0.12642067601489 35.453 > 33 34 Cl 0.92864720315121 0.43283179925286 0.62642067601489 35.453 > 33 35 Cl 0.07135279684879 0.93283179925286 0.37357932398511 35.453 > 35 36 Cl 0.07135279684879 0.93283179925286 0.87357932398511 35.453 > 35 37 Cl 0.07135279684879 0.56716820074714 0.37357932398511 35.453 > 37 38 Cl 0.07135279684879 0.56716820074714 0.87357932398511 35.453 > 37 39 Cl 0.57135279684879 0.56716820074714 0.37642067601489 35.453 > 39 40 Cl 0.57135279684879 0.56716820074714 0.87642067601489 35.453 > 39 41 Cl 0.42864720315121 0.43283179925286 0.12357932398511 35.453 > 41 42 Cl 0.42864720315121 0.43283179925286 0.62357932398511 35.453 > 41 43 Cl 0.92864720315121 0.06716820074714 0.12642067601489 35.453 > 43 44 Cl 0.92864720315121 0.06716820074714 0.62642067601489 35.453 > 43 45 Cl 0.57135279684879 0.93283179925286 0.37642067601489 35.453 > 45 46 Cl 0.57135279684879 0.93283179925286 0.87642067601489 35.453 > 45 47 Cl 0.42864720315121 0.06716820074714 0.12357932398511 35.453 > 47 48 Cl 0.42864720315121 0.06716820074714 0.62357932398511 35.453 > 47 49 O 0.30412982855528 0.38320785146666 0.35978573296286 15.999 > 49 50 O 0.30412982855528 0.38320785146666 0.85978573296286 15.999 > 49 51 O 0.80412982855528 0.11679214853334 0.39021426703714 15.999 > 51 52 O 0.80412982855528 0.11679214853334 0.89021426703714 15.999 > 51 53 O 0.89957697696855 0.75000000000000 0.18595044440591 15.999 > 53 54 O 0.89957697696855 0.75000000000000 0.68595044440591 15.999 > 53 55 O 0.19587017144472 0.88320785146666 0.10978573296286 15.999 > 55 56 O 0.19587017144472 0.88320785146666 0.60978573296286 15.999 > 55 57 O 0.66391133798670 0.25000000000000 0.19558218346079 15.999 > 57 58 O 0.66391133798670 0.25000000000000 0.69558218346079 15.999 > 57 59 O 0.83608866201330 0.75000000000000 0.44558218346079 15.999 > 59 60 O 0.83608866201330 0.75000000000000 0.94558218346079 15.999 > 59 61 O 0.33608866201330 0.75000000000000 0.30441781653921 15.999 > 61 62 O 0.33608866201330 0.75000000000000 0.80441781653921 15.999 > 61 63 O 0.39957697696855 0.75000000000000 0.06404955559409 15.999 > 63 64 O 0.39957697696855 0.75000000000000 0.56404955559409 15.999 > 63 65 O 0.19587017144472 0.61679214853334 0.10978573296286 15.999 > 65 66 O 0.19587017144472 0.61679214853334 0.60978573296286 15.999 > 65 67 O 0.69587017144472 0.61679214853334 0.14021426703714 15.999 > 67 68 O 0.69587017144472 0.61679214853334 0.64021426703714 15.999 > 67 69 O 0.30412982855528 0.11679214853334 0.35978573296286 15.999 > 69 70 O 0.30412982855528 0.11679214853334 0.85978573296286 15.999 > 69 71 O 0.69587017144472 0.88320785146666 0.14021426703714 15.999 > 71 72 O 0.69587017144472 0.88320785146666 0.64021426703714 15.999 > 71 73 O 0.10042302303145 0.25000000000000 0.31404955559409 15.999 > 73 74 O 0.10042302303145 0.25000000000000 0.81404955559409 15.999 > 73 75 O 0.16391133798670 0.25000000000000 0.05441781653921 15.999 > 75 76 O 0.16391133798670 0.25000000000000 0.55441781653921 15.999 > 75 77 O 0.80412982855528 0.38320785146666 0.39021426703714 15.999 > 77 78 O 0.80412982855528 0.38320785146666 0.89021426703714 15.999 > 77 79 O 0.60042302303145 0.25000000000000 0.43595044440591 15.999 > 79 80 O 0.60042302303145 0.25000000000000 0.93595044440591 15.999 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2961243 0.0000000 0.0000000 0.0000000 3.2730950 0.0000000 0.0000000 0.0000000 3.3173120 -------------------------- Born effective charges -------------------------- 1 Ca 2.3126949 -0.0105834 0.0892236 0.0302968 2.5913226 0.1821588 0.0102751 -0.0141378 2.5141738 2 Ca 2.7112179 0.0000000 -0.0610940 0.0000000 2.2309504 -0.0000000 -0.0296477 -0.0000000 2.2133151 3 Ca 2.3126949 -0.0105834 0.0892236 0.0302968 2.5913226 0.1821588 0.0102751 -0.0141378 2.5141738 4 Ca 2.7112179 0.0000000 -0.0610940 0.0000000 2.2309504 -0.0000000 -0.0296477 -0.0000000 2.2133151 5 Ca 2.3126949 -0.0105834 -0.0892236 0.0302968 2.5913226 -0.1821588 -0.0102751 0.0141378 2.5141738 6 Ca 2.7112179 0.0000000 0.0610940 0.0000000 2.2309504 -0.0000000 0.0296477 -0.0000000 2.2133151 7 Ca 2.3126949 0.0105834 -0.0892236 -0.0302968 2.5913226 0.1821588 -0.0102751 -0.0141378 2.5141738 8 Ca 2.3126949 0.0105834 0.0892236 -0.0302968 2.5913226 -0.1821588 0.0102751 0.0141378 2.5141738 9 Ca 2.3126949 0.0105834 -0.0892236 -0.0302968 2.5913226 0.1821588 -0.0102751 -0.0141378 2.5141738 10 Ca 2.3126949 -0.0105834 -0.0892236 0.0302968 2.5913226 -0.1821588 -0.0102751 0.0141378 2.5141738 11 Ca 2.7112179 0.0000000 0.0610940 0.0000000 2.2309504 -0.0000000 0.0296477 -0.0000000 2.2133151 12 Ca 2.3126949 0.0105834 0.0892236 -0.0302968 2.5913226 -0.1821588 0.0102751 0.0141378 2.5141738 13 Ge 2.8825727 0.0000000 -0.1511359 0.0000000 2.9154742 -0.0000000 -0.1655749 -0.0000000 2.9338031 14 Ge 2.8825727 0.0000000 -0.1511359 0.0000000 2.9154742 -0.0000000 -0.1655749 -0.0000000 2.9338031 15 Ge 2.8825727 0.0000000 0.1511359 0.0000000 2.9154742 -0.0000000 0.1655749 -0.0000000 2.9338031 16 Ge 2.8825727 0.0000000 0.1511359 0.0000000 2.9154742 -0.0000000 0.1655749 -0.0000000 2.9338031 17 Cl -1.3522215 0.0836966 0.0040828 0.0750245 -1.1043882 -0.3120883 0.0042468 -0.3061266 -1.1777783 18 Cl -1.3522215 -0.0836966 0.0040828 -0.0750245 -1.1043882 0.3120883 0.0042468 0.3061266 -1.1777783 19 Cl -1.3522215 0.0836966 0.0040828 0.0750245 -1.1043882 -0.3120883 0.0042468 -0.3061266 -1.1777783 20 Cl -1.3522215 0.0836966 -0.0040828 0.0750245 -1.1043882 0.3120883 -0.0042468 0.3061266 -1.1777783 21 Cl -1.3522215 0.0836966 -0.0040828 0.0750245 -1.1043882 0.3120883 -0.0042468 0.3061266 -1.1777783 22 Cl -1.3522215 -0.0836966 0.0040828 -0.0750245 -1.1043882 0.3120883 0.0042468 0.3061266 -1.1777783 23 Cl -1.3522215 -0.0836966 -0.0040828 -0.0750245 -1.1043882 -0.3120883 -0.0042468 -0.3061266 -1.1777783 24 Cl -1.3522215 -0.0836966 -0.0040828 -0.0750245 -1.1043882 -0.3120883 -0.0042468 -0.3061266 -1.1777783 25 O -1.9138607 -0.2149221 0.1125678 -0.2454540 -2.3008706 0.0396866 0.0454747 -0.0794481 -1.6001956 26 O -1.9138607 0.2149221 -0.1125678 0.2454540 -2.3008706 0.0396866 -0.0454747 -0.0794481 -1.6001956 27 O -2.0393861 0.0000000 0.0129427 0.0000000 -1.8346092 -0.0000000 0.0349395 -0.0000000 -2.0213475 28 O -1.9138607 0.2149221 -0.1125678 0.2454540 -2.3008706 0.0396866 -0.0454747 -0.0794481 -1.6001956 29 O -1.6476299 0.0000000 -0.2023601 0.0000000 -1.6839429 -0.0000000 -0.2814245 -0.0000000 -2.5981705 30 O -1.6476299 0.0000000 0.2023601 0.0000000 -1.6839429 -0.0000000 0.2814245 -0.0000000 -2.5981705 31 O -1.6476299 0.0000000 -0.2023601 0.0000000 -1.6839429 -0.0000000 -0.2814245 -0.0000000 -2.5981705 32 O -2.0393861 0.0000000 -0.0129427 0.0000000 -1.8346092 -0.0000000 -0.0349395 -0.0000000 -2.0213475 33 O -1.9138607 -0.2149221 -0.1125678 -0.2454540 -2.3008706 -0.0396866 -0.0454747 0.0794481 -1.6001956 34 O -1.9138607 -0.2149221 0.1125678 -0.2454540 -2.3008706 0.0396866 0.0454747 -0.0794481 -1.6001956 35 O -1.9138607 0.2149221 0.1125678 0.2454540 -2.3008706 -0.0396866 0.0454747 0.0794481 -1.6001956 36 O -1.9138607 0.2149221 0.1125678 0.2454540 -2.3008706 -0.0396866 0.0454747 0.0794481 -1.6001956 37 O -2.0393861 0.0000000 0.0129427 0.0000000 -1.8346092 -0.0000000 0.0349395 -0.0000000 -2.0213475 38 O -1.6476299 0.0000000 0.2023601 0.0000000 -1.6839429 -0.0000000 0.2814245 -0.0000000 -2.5981705 39 O -1.9138607 -0.2149221 -0.1125678 -0.2454540 -2.3008706 -0.0396866 -0.0454747 0.0794481 -1.6001956 40 O -2.0393861 0.0000000 -0.0129427 0.0000000 -1.8346092 -0.0000000 -0.0349395 -0.0000000 -2.0213475 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (zzz) -0.00000003 (zzz) -0.00000003 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 4 5 9 ] 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: 0.47, Number of G-points: 299, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.384 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.301 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000 5.456 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 0.000) 0.000 6.144 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 6.315 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 0.000 0.000) 0.000 6.469 ( 0.000 0.000 0.000) 0.000 6.499 ( 0.000 0.000 0.000) 0.000 6.600 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.661 ( 0.000 0.000 0.000) 0.000 6.731 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.818 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.173 ( 0.000 0.000 0.000) 0.000 7.196 ( 0.000 0.000 0.000) 0.000 7.512 ( 0.000 0.000 0.000) 0.000 7.540 ( 0.000 0.000 0.000) 0.000 7.580 ( 0.000 0.000 0.000) 0.000 7.829 ( 0.000 0.000 0.000) 0.000 7.940 ( 0.000 0.000 0.000) 0.000 7.948 ( 0.000 0.000 0.000) 0.000 8.066 ( 0.000 0.000 0.000) 0.000 8.295 ( 0.000 0.000 0.000) 0.000 8.297 ( 0.000 0.000 0.000) 0.000 8.450 ( 0.000 0.000 0.000) 0.000 8.894 ( 0.000 0.000 0.000) 0.000 8.957 ( 0.000 0.000 0.000) 0.000 9.020 ( 0.000 0.000 0.000) 0.000 9.037 ( 0.000 0.000 0.000) 0.000 9.063 ( 0.000 0.000 0.000) 0.000 9.307 ( 0.000 0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 9.825 ( 0.000 0.000 0.000) 0.000 9.830 ( 0.000 0.000 0.000) 0.000 10.135 ( 0.000 0.000 0.000) 0.000 10.148 ( 0.000 0.000 0.000) 0.000 10.175 ( 0.000 0.000 0.000) 0.000 10.195 ( 0.000 0.000 0.000) 0.000 10.598 ( 0.000 0.000 0.000) 0.000 10.999 ( 0.000 0.000 0.000) 0.000 11.729 ( 0.000 0.000 0.000) 0.000 11.854 ( 0.000 0.000 0.000) 0.000 12.281 ( 0.000 0.000 0.000) 0.000 12.496 ( 0.000 0.000 0.000) 0.000 12.696 ( 0.000 0.000 0.000) 0.000 12.817 ( 0.000 0.000 0.000) 0.000 12.913 ( 0.000 0.000 0.000) 0.000 13.322 ( 0.000 0.000 0.000) 0.000 13.332 ( 0.000 0.000 0.000) 0.000 13.447 ( 0.000 0.000 0.000) 0.000 14.152 ( 0.000 0.000 0.000) 0.000 14.580 ( 0.000 0.000 0.000) 0.000 19.451 ( 0.000 0.000 0.000) 0.000 19.526 ( 0.000 0.000 0.000) 0.000 19.705 ( 0.000 0.000 0.000) 0.000 19.892 ( 0.000 0.000 0.000) 0.000 20.400 ( 0.000 0.000 0.000) 0.000 20.499 ( 0.000 0.000 0.000) 0.000 20.738 ( 0.000 0.000 0.000) 0.000 21.245 ( 0.000 0.000 0.000) 0.000 21.451 ( 0.000 0.000 0.000) 0.000 21.514 ( 0.000 0.000 0.000) 0.000 21.616 ( 0.000 0.000 0.000) 0.000 21.726 ( 0.000 0.000 0.000) 0.000 21.843 ( 0.000 0.000 0.000) 0.000 21.850 ( 0.000 0.000 0.000) 0.000 22.287 ( 0.000 0.000 0.000) 0.000 22.532 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 11.446 0.000 0.000) 11.446 0.519 ( 17.142 0.000 0.000) 17.142 0.658 ( 29.738 0.000 0.000) 29.738 0.961 ( -12.018 0.000 0.000) 12.018 0.981 ( 40.510 0.000 0.000) 40.510 1.235 ( -9.844 0.000 0.000) 9.844 1.865 ( -20.166 0.000 0.000) 20.166 1.906 ( -3.425 0.000 0.000) 3.425 2.206 ( -1.178 0.000 0.000) 1.178 2.277 ( -4.482 0.000 0.000) 4.482 2.327 ( -6.249 0.000 0.000) 6.249 2.402 ( 3.542 0.000 0.000) 3.542 2.568 ( -2.231 0.000 0.000) 2.231 2.779 ( 10.055 0.000 0.000) 10.055 2.793 ( -12.644 0.000 0.000) 12.644 2.808 ( -7.728 0.000 0.000) 7.728 2.956 ( 4.580 0.000 0.000) 4.580 3.058 ( 2.033 0.000 0.000) 2.033 3.169 ( -3.095 0.000 0.000) 3.095 3.225 ( 15.359 0.000 0.000) 15.359 3.259 ( 12.831 0.000 0.000) 12.831 3.362 ( -7.246 0.000 0.000) 7.246 3.457 ( 1.804 0.000 0.000) 1.804 3.615 ( -5.777 0.000 0.000) 5.777 3.827 ( -1.537 0.000 0.000) 1.537 3.861 ( -13.012 0.000 0.000) 13.012 3.999 ( 1.152 0.000 0.000) 1.152 4.183 ( 11.838 0.000 0.000) 11.838 4.224 ( -0.442 0.000 0.000) 0.442 4.232 ( -3.350 0.000 0.000) 3.350 4.318 ( -15.815 0.000 0.000) 15.815 4.469 ( 7.521 0.000 0.000) 7.521 4.621 ( 15.633 0.000 0.000) 15.633 4.625 ( 6.601 0.000 0.000) 6.601 4.804 ( 4.241 0.000 0.000) 4.241 4.904 ( 24.376 0.000 0.000) 24.376 4.962 ( -4.763 0.000 0.000) 4.763 5.009 ( -4.836 0.000 0.000) 4.836 5.069 ( -1.891 0.000 0.000) 1.891 5.098 ( 7.736 0.000 0.000) 7.736 5.148 ( -18.321 0.000 0.000) 18.321 5.174 ( -6.980 0.000 0.000) 6.980 5.332 ( 0.246 0.000 0.000) 0.246 5.457 ( 6.420 0.000 0.000) 6.420 5.479 ( 8.471 0.000 0.000) 8.471 5.636 ( 0.257 0.000 0.000) 0.257 5.697 ( -4.755 0.000 0.000) 4.755 5.879 ( -3.362 0.000 0.000) 3.362 5.963 ( -7.348 0.000 0.000) 7.348 6.004 ( -10.348 0.000 0.000) 10.348 6.239 ( 2.868 0.000 0.000) 2.868 6.248 ( -5.251 0.000 0.000) 5.251 6.330 ( -1.911 0.000 0.000) 1.911 6.430 ( 1.177 0.000 0.000) 1.177 6.467 ( 2.662 0.000 0.000) 2.662 6.478 ( -1.239 0.000 0.000) 1.239 6.489 ( 1.279 0.000 0.000) 1.279 6.519 ( 2.206 0.000 0.000) 2.206 6.607 ( -0.574 0.000 0.000) 0.574 6.661 ( -4.558 0.000 0.000) 4.558 6.726 ( 1.488 0.000 0.000) 1.488 6.769 ( 0.130 0.000 0.000) 0.130 6.799 ( -1.456 0.000 0.000) 1.456 6.911 ( -2.531 0.000 0.000) 2.531 7.057 ( 0.542 0.000 0.000) 0.542 7.164 ( -2.727 0.000 0.000) 2.727 7.177 ( 1.015 0.000 0.000) 1.015 7.375 ( -8.260 0.000 0.000) 8.260 7.479 ( -3.073 0.000 0.000) 3.073 7.601 ( -2.840 0.000 0.000) 2.840 7.800 ( 5.544 0.000 0.000) 5.544 7.939 ( -0.987 0.000 0.000) 0.987 8.097 ( 2.732 0.000 0.000) 2.732 8.223 ( 4.085 0.000 0.000) 4.085 8.259 ( -3.148 0.000 0.000) 3.148 8.417 ( -5.346 0.000 0.000) 5.346 8.597 ( 27.917 0.000 0.000) 27.917 8.909 ( 1.355 0.000 0.000) 1.355 8.994 ( -1.944 0.000 0.000) 1.944 9.043 ( 0.487 0.000 0.000) 0.487 9.061 ( 9.013 0.000 0.000) 9.013 9.064 ( -0.107 0.000 0.000) 0.107 9.300 ( -2.100 0.000 0.000) 2.100 9.734 ( -13.975 0.000 0.000) 13.975 9.826 ( 0.090 0.000 0.000) 0.090 9.830 ( -0.068 0.000 0.000) 0.068 10.139 ( 0.332 0.000 0.000) 0.332 10.148 ( 0.010 0.000 0.000) 0.010 10.166 ( -0.453 0.000 0.000) 0.453 10.185 ( -0.799 0.000 0.000) 0.799 11.082 ( 7.200 0.000 0.000) 7.200 11.417 ( -4.226 0.000 0.000) 4.226 11.733 ( 0.459 0.000 0.000) 0.459 11.812 ( -2.996 0.000 0.000) 2.996 12.241 ( -2.918 0.000 0.000) 2.918 12.354 ( -10.055 0.000 0.000) 10.055 12.830 ( 11.056 0.000 0.000) 11.056 12.895 ( -0.093 0.000 0.000) 0.093 12.919 ( 0.341 0.000 0.000) 0.341 13.352 ( -8.428 0.000 0.000) 8.428 13.569 ( 15.648 0.000 0.000) 15.648 14.084 ( -6.245 0.000 0.000) 6.245 14.398 ( 2.820 0.000 0.000) 2.820 14.550 ( -2.647 0.000 0.000) 2.647 19.487 ( 3.101 0.000 0.000) 3.101 19.663 ( -3.481 0.000 0.000) 3.481 19.909 ( 1.303 0.000 0.000) 1.303 19.958 ( -0.642 0.000 0.000) 0.642 20.405 ( 0.463 0.000 0.000) 0.463 20.464 ( -2.285 0.000 0.000) 2.285 20.828 ( 7.135 0.000 0.000) 7.135 21.175 ( -6.077 0.000 0.000) 6.077 21.460 ( 0.737 0.000 0.000) 0.737 21.504 ( -0.866 0.000 0.000) 0.866 21.731 ( 0.408 0.000 0.000) 0.408 21.751 ( -0.350 0.000 0.000) 0.350 21.844 ( 0.136 0.000 0.000) 0.136 21.850 ( -0.063 0.000 0.000) 0.063 22.551 ( 1.707 0.000 0.000) 1.707 22.650 ( -1.878 0.000 0.000) 1.878 ======================= Grid point 2 (3/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -13.345 0.000 0.000) 13.345 0.665 ( 13.345 0.000 0.000) 13.345 0.932 ( -17.613 0.000 0.000) 17.613 0.932 ( 17.613 0.000 0.000) 17.613 1.259 ( -23.199 0.000 0.000) 23.199 1.259 ( 23.199 0.000 0.000) 23.199 1.751 ( -14.276 0.000 0.000) 14.276 1.751 ( 14.276 0.000 0.000) 14.276 2.201 ( -1.425 0.000 0.000) 1.425 2.201 ( 1.425 0.000 0.000) 1.425 2.313 ( -9.789 0.000 0.000) 9.789 2.313 ( 9.789 0.000 0.000) 9.789 2.548 ( -9.288 0.000 0.000) 9.288 2.548 ( 9.288 0.000 0.000) 9.288 2.856 ( -5.335 0.000 0.000) 5.335 2.856 ( 5.335 0.000 0.000) 5.335 3.067 ( -5.308 0.000 0.000) 5.308 3.067 ( 5.308 0.000 0.000) 5.308 3.148 ( -10.760 0.000 0.000) 10.760 3.148 ( 10.760 0.000 0.000) 10.760 3.487 ( -0.119 0.000 0.000) 0.119 3.487 ( 0.119 0.000 0.000) 0.119 3.564 ( -14.339 0.000 0.000) 14.339 3.564 ( 14.339 0.000 0.000) 14.339 3.676 ( -13.657 0.000 0.000) 13.657 3.676 ( 13.657 0.000 0.000) 13.657 4.034 ( -6.260 0.000 0.000) 6.260 4.034 ( 6.260 0.000 0.000) 6.260 4.203 ( -0.490 0.000 0.000) 0.490 4.203 ( 0.490 0.000 0.000) 0.490 4.623 ( -24.757 0.000 0.000) 24.757 4.623 ( 24.757 0.000 0.000) 24.757 4.644 ( -6.239 0.000 0.000) 6.239 4.644 ( 6.239 0.000 0.000) 6.239 4.878 ( -5.561 0.000 0.000) 5.561 4.878 ( 5.561 0.000 0.000) 5.561 4.912 ( -5.361 0.000 0.000) 5.361 4.912 ( 5.361 0.000 0.000) 5.361 5.045 ( -2.631 0.000 0.000) 2.631 5.045 ( 2.631 0.000 0.000) 2.631 5.266 ( -6.566 0.000 0.000) 6.566 5.266 ( 6.566 0.000 0.000) 6.566 5.409 ( -17.143 0.000 0.000) 17.143 5.409 ( 17.143 0.000 0.000) 17.143 5.611 ( -2.686 0.000 0.000) 2.686 5.611 ( 2.686 0.000 0.000) 2.686 5.750 ( -10.860 0.000 0.000) 10.860 5.750 ( 10.860 0.000 0.000) 10.860 5.818 ( -0.614 0.000 0.000) 0.614 5.818 ( 0.614 0.000 0.000) 0.614 6.218 ( -2.300 0.000 0.000) 2.300 6.218 ( 2.300 0.000 0.000) 2.300 6.404 ( -6.998 0.000 0.000) 6.998 6.404 ( 6.998 0.000 0.000) 6.998 6.456 ( -0.977 0.000 0.000) 0.977 6.456 ( 0.977 0.000 0.000) 0.977 6.547 ( -4.258 0.000 0.000) 4.258 6.547 ( 4.258 0.000 0.000) 4.258 6.572 ( -2.482 0.000 0.000) 2.482 6.572 ( 2.482 0.000 0.000) 2.482 6.775 ( -0.582 0.000 0.000) 0.582 6.775 ( 0.582 0.000 0.000) 0.582 6.818 ( -5.472 0.000 0.000) 5.472 6.818 ( 5.472 0.000 0.000) 5.472 7.097 ( -2.964 0.000 0.000) 2.964 7.097 ( 2.964 0.000 0.000) 2.964 7.239 ( -4.690 0.000 0.000) 4.690 7.239 ( 4.690 0.000 0.000) 4.690 7.518 ( -4.275 0.000 0.000) 4.275 7.518 ( 4.275 0.000 0.000) 4.275 7.898 ( -3.049 0.000 0.000) 3.049 7.898 ( 3.049 0.000 0.000) 3.049 8.175 ( -4.154 0.000 0.000) 4.154 8.175 ( 4.154 0.000 0.000) 4.154 8.303 ( -4.489 0.000 0.000) 4.489 8.303 ( 4.489 0.000 0.000) 4.489 8.948 ( -2.127 0.000 0.000) 2.127 8.948 ( 2.127 0.000 0.000) 2.127 9.056 ( -0.595 0.000 0.000) 0.595 9.056 ( 0.595 0.000 0.000) 0.595 9.135 ( -16.024 0.000 0.000) 16.024 9.135 ( 16.024 0.000 0.000) 16.024 9.341 ( -18.261 0.000 0.000) 18.261 9.341 ( 18.261 0.000 0.000) 18.261 9.828 ( -0.101 0.000 0.000) 0.101 9.828 ( 0.101 0.000 0.000) 0.101 10.146 ( -0.232 0.000 0.000) 0.232 10.146 ( 0.232 0.000 0.000) 0.232 10.168 ( -0.606 0.000 0.000) 0.606 10.168 ( 0.606 0.000 0.000) 0.606 11.272 ( -8.906 0.000 0.000) 8.906 11.272 ( 8.906 0.000 0.000) 8.906 11.756 ( -1.828 0.000 0.000) 1.828 11.756 ( 1.828 0.000 0.000) 1.828 12.211 ( -1.809 0.000 0.000) 1.809 12.211 ( 1.809 0.000 0.000) 1.809 12.915 ( -0.886 0.000 0.000) 0.886 12.915 ( 0.886 0.000 0.000) 0.886 13.108 ( -13.156 0.000 0.000) 13.156 13.108 ( 13.156 0.000 0.000) 13.156 13.882 ( -12.256 0.000 0.000) 12.256 13.882 ( 12.256 0.000 0.000) 12.256 14.475 ( -3.915 0.000 0.000) 3.915 14.475 ( 3.915 0.000 0.000) 3.915 19.572 ( -4.444 0.000 0.000) 4.444 19.572 ( 4.444 0.000 0.000) 4.444 19.938 ( -1.172 0.000 0.000) 1.172 19.938 ( 1.172 0.000 0.000) 1.172 20.423 ( -1.342 0.000 0.000) 1.342 20.423 ( 1.342 0.000 0.000) 1.342 21.007 ( -8.705 0.000 0.000) 8.705 21.007 ( 8.705 0.000 0.000) 8.705 21.481 ( -1.119 0.000 0.000) 1.119 21.481 ( 1.119 0.000 0.000) 1.119 21.741 ( -0.520 0.000 0.000) 0.520 21.741 ( 0.520 0.000 0.000) 0.520 21.847 ( -0.141 0.000 0.000) 0.141 21.847 ( 0.141 0.000 0.000) 0.141 22.600 ( -2.534 0.000 0.000) 2.534 22.600 ( 2.534 0.000 0.000) 2.534 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 24.147 0.000) 24.147 0.615 ( 0.000 32.462 0.000) 32.462 1.102 ( 0.000 29.545 0.000) 29.545 1.191 ( 0.000 8.132 0.000) 8.132 1.349 ( 0.000 33.698 0.000) 33.698 1.683 ( 0.000 27.201 0.000) 27.201 1.879 ( 0.000 -4.961 0.000) 4.961 2.114 ( 0.000 -8.309 0.000) 8.309 2.266 ( 0.000 5.862 0.000) 5.862 2.313 ( 0.000 0.552 0.000) 0.552 2.402 ( 0.000 9.904 0.000) 9.904 2.418 ( 0.000 -0.378 0.000) 0.378 2.424 ( 0.000 -12.162 0.000) 12.162 2.433 ( 0.000 -15.861 0.000) 15.861 2.784 ( 0.000 1.935 0.000) 1.935 2.851 ( 0.000 -2.526 0.000) 2.526 2.860 ( 0.000 -14.787 0.000) 14.787 3.035 ( 0.000 -4.673 0.000) 4.673 3.136 ( 0.000 16.178 0.000) 16.178 3.207 ( 0.000 -17.148 0.000) 17.148 3.230 ( 0.000 5.513 0.000) 5.513 3.345 ( 0.000 15.060 0.000) 15.060 3.586 ( 0.000 -10.359 0.000) 10.359 3.684 ( 0.000 15.224 0.000) 15.224 3.781 ( 0.000 -5.510 0.000) 5.510 3.864 ( 0.000 2.884 0.000) 2.884 3.946 ( 0.000 -12.551 0.000) 12.551 4.017 ( 0.000 -14.152 0.000) 14.152 4.257 ( 0.000 1.204 0.000) 1.204 4.308 ( 0.000 3.203 0.000) 3.203 4.328 ( 0.000 2.672 0.000) 2.672 4.476 ( 0.000 1.884 0.000) 1.884 4.496 ( 0.000 -1.531 0.000) 1.531 4.615 ( 0.000 4.863 0.000) 4.863 4.692 ( 0.000 3.425 0.000) 3.425 4.763 ( 0.000 5.570 0.000) 5.570 4.816 ( 0.000 -7.893 0.000) 7.893 4.877 ( 0.000 -5.456 0.000) 5.456 4.925 ( 0.000 -10.280 0.000) 10.280 5.086 ( 0.000 -0.580 0.000) 0.580 5.199 ( 0.000 -4.025 0.000) 4.025 5.209 ( 0.000 -0.708 0.000) 0.708 5.278 ( 0.000 6.000 0.000) 6.000 5.369 ( 0.000 3.242 0.000) 3.242 5.420 ( 0.000 -0.639 0.000) 0.639 5.504 ( 0.000 -2.071 0.000) 2.071 5.743 ( 0.000 12.478 0.000) 12.478 5.772 ( 0.000 8.155 0.000) 8.155 5.915 ( 0.000 -18.041 0.000) 18.041 6.041 ( 0.000 -10.756 0.000) 10.756 6.142 ( 0.000 -4.095 0.000) 4.095 6.179 ( 0.000 0.805 0.000) 0.805 6.217 ( 0.000 5.250 0.000) 5.250 6.314 ( 0.000 -3.974 0.000) 3.974 6.376 ( 0.000 -1.951 0.000) 1.951 6.436 ( 0.000 -2.936 0.000) 2.936 6.469 ( 0.000 -2.788 0.000) 2.788 6.657 ( 0.000 -1.873 0.000) 1.873 6.684 ( 0.000 5.875 0.000) 5.875 6.760 ( 0.000 -0.572 0.000) 0.572 6.792 ( 0.000 9.080 0.000) 9.080 6.844 ( 0.000 4.846 0.000) 4.846 6.981 ( 0.000 18.046 0.000) 18.046 6.999 ( 0.000 6.656 0.000) 6.656 7.002 ( 0.000 -3.535 0.000) 3.535 7.142 ( 0.000 -2.861 0.000) 2.861 7.192 ( 0.000 -0.341 0.000) 0.341 7.401 ( 0.000 -13.058 0.000) 13.058 7.522 ( 0.000 0.359 0.000) 0.359 7.538 ( 0.000 -4.490 0.000) 4.490 7.745 ( 0.000 -17.412 0.000) 17.412 7.766 ( 0.000 -6.296 0.000) 6.296 7.943 ( 0.000 0.338 0.000) 0.338 8.072 ( 0.000 -8.257 0.000) 8.257 8.205 ( 0.000 -0.818 0.000) 0.818 8.331 ( 0.000 -8.845 0.000) 8.845 8.462 ( 0.000 4.224 0.000) 4.224 8.741 ( 0.000 -11.876 0.000) 11.876 9.093 ( 0.000 6.506 0.000) 6.506 9.117 ( 0.000 8.294 0.000) 8.294 9.137 ( 0.000 7.031 0.000) 7.031 9.235 ( 0.000 7.714 0.000) 7.714 9.320 ( 0.000 1.309 0.000) 1.309 9.409 ( 0.000 -0.866 0.000) 0.866 9.848 ( 0.000 2.232 0.000) 2.232 9.883 ( 0.000 4.777 0.000) 4.777 10.076 ( 0.000 -3.445 0.000) 3.445 10.079 ( 0.000 -6.748 0.000) 6.748 10.340 ( 0.000 10.715 0.000) 10.715 10.625 ( 0.000 8.468 0.000) 8.468 10.633 ( 0.000 3.511 0.000) 3.511 10.942 ( 0.000 -5.689 0.000) 5.689 11.968 ( 0.000 10.543 0.000) 10.543 12.298 ( 0.000 1.784 0.000) 1.784 12.497 ( 0.000 0.399 0.000) 0.399 12.670 ( 0.000 -2.643 0.000) 2.643 12.757 ( 0.000 -5.563 0.000) 5.563 12.848 ( 0.000 -6.237 0.000) 6.237 13.311 ( 0.000 -0.629 0.000) 0.629 13.326 ( 0.000 -0.510 0.000) 0.510 13.513 ( 0.000 5.745 0.000) 5.745 13.838 ( 0.000 -2.940 0.000) 2.940 14.190 ( 0.000 3.888 0.000) 3.888 14.538 ( 0.000 -4.165 0.000) 4.165 19.458 ( 0.000 0.719 0.000) 0.719 19.519 ( 0.000 -0.699 0.000) 0.699 19.721 ( 0.000 1.668 0.000) 1.668 19.874 ( 0.000 -1.839 0.000) 1.839 20.542 ( 0.000 3.933 0.000) 3.933 20.728 ( 0.000 -1.089 0.000) 1.089 21.273 ( 0.000 2.806 0.000) 2.806 21.454 ( 0.000 0.010 0.000) 0.010 21.555 ( 0.000 3.883 0.000) 3.883 21.608 ( 0.000 -0.781 0.000) 0.781 21.692 ( 0.000 -6.668 0.000) 6.668 21.718 ( 0.000 -0.827 0.000) 0.827 21.882 ( 0.000 3.602 0.000) 3.602 21.974 ( 0.000 6.910 0.000) 6.910 22.264 ( 0.000 -2.339 0.000) 2.339 22.445 ( 0.000 -8.568 0.000) 8.568 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 19.924 13.656 0.000) 24.155 0.835 ( -6.439 20.035 0.000) 21.045 0.876 ( 19.139 20.115 0.000) 27.765 1.096 ( -7.665 11.739 0.000) 14.019 1.403 ( 10.085 39.663 0.000) 40.925 1.580 ( -9.350 28.151 0.000) 29.663 1.838 ( -2.484 -6.269 0.000) 6.744 1.972 ( -13.238 8.706 0.000) 15.844 2.102 ( -7.142 -5.227 0.000) 8.850 2.186 ( -11.664 -5.677 0.000) 12.972 2.369 ( 2.874 -2.518 0.000) 3.821 2.446 ( 2.458 -15.592 0.000) 15.785 2.497 ( 1.982 13.434 0.000) 13.579 2.535 ( 7.536 -11.425 0.000) 13.687 2.866 ( -1.750 -6.457 0.000) 6.690 2.883 ( -2.500 6.675 0.000) 7.128 2.998 ( -3.851 6.329 0.000) 7.408 3.024 ( 8.996 -9.689 0.000) 13.221 3.123 ( -4.852 5.741 0.000) 7.517 3.202 ( 13.504 -2.270 0.000) 13.693 3.258 ( -7.102 6.248 0.000) 9.460 3.283 ( 3.556 -11.641 0.000) 12.172 3.489 ( -2.532 -7.662 0.000) 8.070 3.617 ( -4.993 11.790 0.000) 12.803 3.814 ( -0.448 -8.502 0.000) 8.514 3.882 ( 1.237 5.475 0.000) 5.613 3.954 ( 1.900 0.300 0.000) 1.923 4.113 ( 12.592 -5.025 0.000) 13.557 4.281 ( -2.557 3.804 0.000) 4.584 4.296 ( 0.764 4.234 0.000) 4.303 4.327 ( -14.534 1.883 0.000) 14.656 4.485 ( 2.262 0.858 0.000) 2.419 4.536 ( 14.464 -11.019 0.000) 18.183 4.643 ( 0.343 -0.835 0.000) 0.903 4.785 ( 6.057 -0.616 0.000) 6.088 4.889 ( 14.419 -4.640 0.000) 15.147 4.891 ( -2.738 -10.681 0.000) 11.027 4.988 ( -6.876 1.334 0.000) 7.005 5.027 ( 11.887 0.709 0.000) 11.908 5.134 ( -8.360 -0.128 0.000) 8.361 5.209 ( -4.792 -4.599 0.000) 6.642 5.238 ( -7.616 4.028 0.000) 8.616 5.288 ( 12.168 -14.663 0.000) 19.054 5.310 ( -1.751 6.691 0.000) 6.916 5.373 ( 4.276 -3.235 0.000) 5.361 5.658 ( 7.621 -10.176 0.000) 12.713 5.769 ( -0.152 10.305 0.000) 10.306 5.772 ( 3.140 6.534 0.000) 7.249 5.850 ( -6.830 -10.734 0.000) 12.723 5.975 ( -6.387 -14.972 0.000) 16.277 6.120 ( 0.164 0.250 0.000) 0.299 6.142 ( -4.631 4.979 0.000) 6.800 6.280 ( 1.633 -4.697 0.000) 4.972 6.325 ( 4.263 -3.426 0.000) 5.469 6.390 ( -3.197 -3.261 0.000) 4.566 6.423 ( 4.253 -2.175 0.000) 4.776 6.445 ( -1.584 -3.225 0.000) 3.594 6.627 ( -3.016 -1.721 0.000) 3.473 6.679 ( 0.587 7.018 0.000) 7.042 6.750 ( -0.786 -1.009 0.000) 1.279 6.770 ( -2.076 3.413 0.000) 3.995 6.872 ( 2.162 10.141 0.000) 10.369 6.931 ( -6.211 12.883 0.000) 14.302 7.011 ( 1.708 -3.228 0.000) 3.652 7.042 ( 0.745 8.711 0.000) 8.743 7.108 ( -0.462 -5.023 0.000) 5.044 7.160 ( -2.788 -0.280 0.000) 2.802 7.296 ( -6.353 -7.594 0.000) 9.901 7.469 ( -1.413 -1.080 0.000) 1.779 7.530 ( -0.239 -2.800 0.000) 2.810 7.666 ( 0.928 -11.831 0.000) 11.867 7.733 ( -1.098 -16.834 0.000) 16.870 8.126 ( 4.657 -4.262 0.000) 6.312 8.165 ( -0.361 1.979 0.000) 2.011 8.266 ( 3.426 -2.505 0.000) 4.244 8.306 ( -2.940 -8.191 0.000) 8.703 8.594 ( 19.268 0.044 0.000) 19.268 8.832 ( 7.490 -10.395 0.000) 12.812 9.018 ( -2.222 7.326 0.000) 7.656 9.092 ( -3.382 3.466 0.000) 4.843 9.116 ( 0.474 9.381 0.000) 9.393 9.257 ( 2.155 7.022 0.000) 7.345 9.333 ( -0.618 2.935 0.000) 2.999 9.514 ( -1.712 -8.963 0.000) 9.125 9.862 ( 1.122 2.446 0.000) 2.691 9.882 ( -0.096 4.619 0.000) 4.620 10.058 ( -1.424 -5.082 0.000) 5.278 10.065 ( -0.859 -3.712 0.000) 3.810 10.351 ( 0.995 11.905 0.000) 11.947 10.447 ( -4.474 15.708 0.000) 16.333 10.974 ( 13.154 -11.946 0.000) 17.769 11.004 ( 5.092 -7.001 0.000) 8.657 11.947 ( -0.806 11.620 0.000) 11.648 12.262 ( -2.654 2.042 0.000) 3.349 12.329 ( -20.256 9.584 0.000) 22.409 12.378 ( -13.812 8.062 0.000) 15.993 12.781 ( 8.009 -4.366 0.000) 9.121 12.885 ( 4.252 -3.535 0.000) 5.529 12.966 ( -7.114 8.044 0.000) 10.739 13.318 ( -6.970 -3.000 0.000) 7.589 13.632 ( 13.610 5.993 0.000) 14.872 14.124 ( -6.137 4.013 0.000) 7.333 14.209 ( 12.225 -13.407 0.000) 18.144 14.500 ( -3.415 -4.864 0.000) 5.943 19.496 ( 3.322 0.977 0.000) 3.463 19.679 ( -3.512 1.691 0.000) 3.898 19.684 ( 9.213 -9.334 0.000) 13.115 19.870 ( -0.711 -3.447 0.000) 3.520 20.544 ( 1.193 6.950 0.000) 7.051 20.816 ( 7.124 -1.321 0.000) 7.246 20.958 ( -24.777 23.780 0.000) 34.342 21.190 ( -7.372 1.391 0.000) 7.502 21.496 ( 1.119 3.818 0.000) 3.979 21.546 ( -0.803 4.017 0.000) 4.096 21.722 ( 0.362 -0.900 0.000) 0.970 21.737 ( 0.110 -2.011 0.000) 2.014 21.882 ( -0.052 3.619 0.000) 3.619 21.886 ( -0.875 5.181 0.000) 5.254 22.459 ( 1.236 -9.009 0.000) 9.093 22.481 ( 3.751 -12.860 0.000) 13.396 ======================= Grid point 7 (6/45) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -8.755 14.265 0.000) 16.737 0.868 ( 8.755 14.265 0.000) 16.737 1.247 ( -13.979 23.767 0.000) 27.573 1.247 ( 13.979 23.767 0.000) 27.573 1.357 ( -11.955 6.999 0.000) 13.853 1.357 ( 11.955 6.999 0.000) 13.853 1.810 ( -0.447 9.472 0.000) 9.482 1.810 ( 0.447 9.472 0.000) 9.482 2.026 ( -1.678 -8.345 0.000) 8.512 2.026 ( 1.678 -8.345 0.000) 8.512 2.439 ( -2.740 -7.869 0.000) 8.332 2.439 ( 2.740 -7.869 0.000) 8.332 2.634 ( -10.579 22.529 0.000) 24.890 2.634 ( 10.579 22.529 0.000) 24.890 2.739 ( -7.653 -12.292 0.000) 14.480 2.739 ( 7.653 -12.292 0.000) 14.480 3.072 ( -4.436 -0.929 0.000) 4.532 3.072 ( 4.436 -0.929 0.000) 4.532 3.136 ( -1.829 0.238 0.000) 1.844 3.136 ( 1.829 0.238 0.000) 1.844 3.336 ( -0.877 -11.036 0.000) 11.071 3.336 ( 0.877 -11.036 0.000) 11.071 3.523 ( -3.666 0.147 0.000) 3.669 3.523 ( 3.666 0.147 0.000) 3.669 3.917 ( -1.421 13.828 0.000) 13.901 3.917 ( 1.421 13.828 0.000) 13.901 3.975 ( -13.974 -1.372 0.000) 14.041 3.975 ( 13.974 -1.372 0.000) 14.041 4.256 ( -0.061 4.083 0.000) 4.084 4.256 ( 0.061 4.083 0.000) 4.084 4.517 ( -13.470 -6.471 0.000) 14.944 4.517 ( 13.470 -6.471 0.000) 14.944 4.671 ( -17.375 -1.306 0.000) 17.424 4.671 ( 17.375 -1.306 0.000) 17.424 4.784 ( -7.394 -11.874 0.000) 13.988 4.784 ( 7.394 -11.874 0.000) 13.988 4.941 ( -6.358 2.590 0.000) 6.865 4.941 ( 6.358 2.590 0.000) 6.865 5.082 ( -5.142 -10.255 0.000) 11.472 5.082 ( 5.142 -10.255 0.000) 11.472 5.217 ( -0.333 9.646 0.000) 9.652 5.217 ( 0.333 9.646 0.000) 9.652 5.362 ( -6.732 -3.929 0.000) 7.795 5.362 ( 6.732 -3.929 0.000) 7.795 5.556 ( -16.059 -7.343 0.000) 17.658 5.556 ( 16.059 -7.343 0.000) 17.658 5.755 ( -2.706 8.027 0.000) 8.471 5.755 ( 2.706 8.027 0.000) 8.471 5.842 ( -3.861 -8.477 0.000) 9.315 5.842 ( 3.861 -8.477 0.000) 9.315 6.112 ( -1.108 -0.159 0.000) 1.119 6.112 ( 1.108 -0.159 0.000) 1.119 6.315 ( -3.285 -3.626 0.000) 4.892 6.315 ( 3.285 -3.626 0.000) 4.892 6.411 ( -2.302 -2.195 0.000) 3.181 6.411 ( 2.302 -2.195 0.000) 3.181 6.529 ( -5.159 -1.576 0.000) 5.394 6.529 ( 5.159 -1.576 0.000) 5.394 6.732 ( -1.750 5.261 0.000) 5.545 6.732 ( 1.750 5.261 0.000) 5.545 6.759 ( -4.728 1.700 0.000) 5.024 6.759 ( 4.728 1.700 0.000) 5.024 6.969 ( -4.752 9.609 0.000) 10.720 6.969 ( 4.752 9.609 0.000) 10.720 7.083 ( -3.955 -0.794 0.000) 4.034 7.083 ( 3.955 -0.794 0.000) 4.034 7.181 ( -4.790 -4.558 0.000) 6.612 7.181 ( 4.790 -4.558 0.000) 6.612 7.498 ( -2.370 -1.518 0.000) 2.815 7.498 ( 2.370 -1.518 0.000) 2.815 7.701 ( -1.712 -16.061 0.000) 16.152 7.701 ( 1.712 -16.061 0.000) 16.152 8.202 ( -1.125 0.233 0.000) 1.149 8.202 ( 1.125 0.233 0.000) 1.149 8.234 ( -1.397 -4.673 0.000) 4.877 8.234 ( 1.397 -4.673 0.000) 4.877 8.956 ( -6.984 -0.698 0.000) 7.019 8.956 ( 6.984 -0.698 0.000) 7.019 8.999 ( -5.792 -2.853 0.000) 6.457 8.999 ( 5.792 -2.853 0.000) 6.457 9.221 ( -10.120 5.877 0.000) 11.703 9.221 ( 10.120 5.877 0.000) 11.703 9.349 ( -7.490 1.512 0.000) 7.641 9.349 ( 7.490 1.512 0.000) 7.641 9.879 ( -0.341 3.930 0.000) 3.944 9.879 ( 0.341 3.930 0.000) 3.944 10.047 ( -0.532 -4.195 0.000) 4.229 10.047 ( 0.532 -4.195 0.000) 4.229 10.383 ( -1.988 14.653 0.000) 14.787 10.383 ( 1.988 14.653 0.000) 14.787 11.099 ( -1.259 -10.896 0.000) 10.968 11.099 ( 1.259 -10.896 0.000) 10.968 11.998 ( -7.358 14.943 0.000) 16.657 11.998 ( 7.358 14.943 0.000) 16.657 12.236 ( -1.697 2.610 0.000) 3.114 12.236 ( 1.697 2.610 0.000) 3.114 12.884 ( -2.687 -1.746 0.000) 3.204 12.884 ( 2.687 -1.746 0.000) 3.204 13.092 ( -12.249 -2.062 0.000) 12.421 13.092 ( 12.249 -2.062 0.000) 12.421 13.926 ( -11.909 4.473 0.000) 12.721 13.926 ( 11.909 4.473 0.000) 12.721 14.394 ( -6.349 -7.499 0.000) 9.825 14.394 ( 6.349 -7.499 0.000) 9.825 19.587 ( -4.636 1.478 0.000) 4.866 19.587 ( 4.636 1.478 0.000) 4.866 19.824 ( -3.908 -7.416 0.000) 8.383 19.824 ( 3.908 -7.416 0.000) 8.383 20.633 ( -7.910 15.031 0.000) 16.986 20.633 ( 7.910 15.031 0.000) 16.986 21.001 ( -9.328 -0.737 0.000) 9.357 21.001 ( 9.328 -0.737 0.000) 9.357 21.523 ( -1.226 4.145 0.000) 4.323 21.523 ( 1.226 4.145 0.000) 4.323 21.732 ( -0.432 -1.138 0.000) 1.217 21.732 ( 0.432 -1.138 0.000) 1.217 21.881 ( -0.029 3.821 0.000) 3.821 21.881 ( 0.029 3.821 0.000) 3.821 22.490 ( -1.281 -10.316 0.000) 10.395 22.490 ( 1.281 -10.316 0.000) 10.395 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 0.000 22.882 0.000) 22.882 1.216 ( 0.000 25.972 0.000) 25.972 1.218 ( 0.000 -4.841 0.000) 4.841 1.362 ( 0.000 7.059 0.000) 7.059 1.750 ( 0.000 -2.088 0.000) 2.088 1.906 ( 0.000 -3.246 0.000) 3.246 1.941 ( 0.000 -7.807 0.000) 7.807 2.017 ( 0.000 -24.631 0.000) 24.631 2.239 ( 0.000 23.364 0.000) 23.364 2.354 ( 0.000 1.399 0.000) 1.399 2.396 ( 0.000 -1.020 0.000) 1.020 2.472 ( 0.000 30.253 0.000) 30.253 2.577 ( 0.000 24.207 0.000) 24.207 2.609 ( 0.000 -13.338 0.000) 13.338 2.618 ( 0.000 11.053 0.000) 11.053 2.756 ( 0.000 -6.796 0.000) 6.796 2.822 ( 0.000 0.192 0.000) 0.192 2.904 ( 0.000 -4.991 0.000) 4.991 2.911 ( 0.000 -10.561 0.000) 10.561 3.302 ( 0.000 -7.296 0.000) 7.296 3.464 ( 0.000 0.451 0.000) 0.451 3.532 ( 0.000 0.930 0.000) 0.930 3.596 ( 0.000 29.539 0.000) 29.539 3.599 ( 0.000 -21.977 0.000) 21.977 3.604 ( 0.000 -10.867 0.000) 10.867 3.850 ( 0.000 5.708 0.000) 5.708 3.878 ( 0.000 2.864 0.000) 2.864 3.936 ( 0.000 4.826 0.000) 4.826 4.068 ( 0.000 -13.897 0.000) 13.897 4.318 ( 0.000 -30.493 0.000) 30.493 4.396 ( 0.000 4.002 0.000) 4.002 4.428 ( 0.000 5.629 0.000) 5.629 4.471 ( 0.000 -4.048 0.000) 4.048 4.498 ( 0.000 -1.107 0.000) 1.107 4.692 ( 0.000 1.071 0.000) 1.071 4.730 ( 0.000 -1.510 0.000) 1.510 4.851 ( 0.000 2.411 0.000) 2.411 4.886 ( 0.000 2.177 0.000) 2.177 4.904 ( 0.000 10.433 0.000) 10.433 5.052 ( 0.000 -3.532 0.000) 3.532 5.145 ( 0.000 2.172 0.000) 2.172 5.200 ( 0.000 -0.636 0.000) 0.636 5.330 ( 0.000 -0.230 0.000) 0.230 5.390 ( 0.000 0.338 0.000) 0.338 5.432 ( 0.000 -4.203 0.000) 4.203 5.503 ( 0.000 -19.434 0.000) 19.434 5.593 ( 0.000 14.135 0.000) 14.135 5.847 ( 0.000 -11.480 0.000) 11.480 6.025 ( 0.000 10.651 0.000) 10.651 6.094 ( 0.000 21.796 0.000) 21.796 6.097 ( 0.000 -0.516 0.000) 0.516 6.194 ( 0.000 0.486 0.000) 0.486 6.237 ( 0.000 -3.730 0.000) 3.730 6.314 ( 0.000 5.059 0.000) 5.059 6.364 ( 0.000 -4.781 0.000) 4.781 6.442 ( 0.000 11.610 0.000) 11.610 6.497 ( 0.000 5.022 0.000) 5.022 6.526 ( 0.000 -12.626 0.000) 12.626 6.666 ( 0.000 -13.872 0.000) 13.872 6.698 ( 0.000 -7.994 0.000) 7.994 6.791 ( 0.000 5.537 0.000) 5.537 6.951 ( 0.000 -11.027 0.000) 11.027 6.956 ( 0.000 7.030 0.000) 7.030 7.109 ( 0.000 -2.978 0.000) 2.978 7.166 ( 0.000 3.433 0.000) 3.433 7.185 ( 0.000 4.633 0.000) 4.633 7.188 ( 0.000 -0.075 0.000) 0.075 7.314 ( 0.000 12.668 0.000) 12.668 7.409 ( 0.000 -6.341 0.000) 6.341 7.474 ( 0.000 -5.457 0.000) 5.457 7.495 ( 0.000 -3.217 0.000) 3.217 7.595 ( 0.000 -11.139 0.000) 11.139 7.954 ( 0.000 0.842 0.000) 0.842 7.981 ( 0.000 -2.270 0.000) 2.270 8.186 ( 0.000 -0.756 0.000) 0.756 8.203 ( 0.000 -3.409 0.000) 3.409 8.504 ( 0.000 1.559 0.000) 1.559 8.567 ( 0.000 -5.753 0.000) 5.753 9.203 ( 0.000 3.952 0.000) 3.952 9.228 ( 0.000 1.664 0.000) 1.664 9.265 ( 0.000 5.636 0.000) 5.636 9.315 ( 0.000 0.643 0.000) 0.643 9.352 ( 0.000 1.793 0.000) 1.793 9.385 ( 0.000 -1.541 0.000) 1.541 9.900 ( 0.000 2.996 0.000) 2.996 9.969 ( 0.000 -4.375 0.000) 4.375 9.974 ( 0.000 3.724 0.000) 3.724 10.025 ( 0.000 -2.052 0.000) 2.052 10.571 ( 0.000 12.211 0.000) 12.211 10.715 ( 0.000 3.949 0.000) 3.949 10.740 ( 0.000 2.300 0.000) 2.300 10.789 ( 0.000 -9.815 0.000) 9.815 12.195 ( 0.000 10.999 0.000) 10.999 12.323 ( 0.000 -1.158 0.000) 1.158 12.531 ( 0.000 3.457 0.000) 3.457 12.621 ( 0.000 -0.465 0.000) 0.465 12.632 ( 0.000 -6.522 0.000) 6.522 12.702 ( 0.000 -7.550 0.000) 7.550 13.306 ( 0.000 0.169 0.000) 0.169 13.315 ( 0.000 -0.606 0.000) 0.606 13.638 ( 0.000 6.621 0.000) 6.621 13.757 ( 0.000 -5.347 0.000) 5.347 14.295 ( 0.000 6.560 0.000) 6.560 14.429 ( 0.000 -6.720 0.000) 6.720 19.477 ( 0.000 1.151 0.000) 1.151 19.500 ( 0.000 -1.138 0.000) 1.138 19.767 ( 0.000 2.873 0.000) 2.873 19.825 ( 0.000 -2.958 0.000) 2.958 20.626 ( 0.000 4.197 0.000) 4.197 20.693 ( 0.000 -2.572 0.000) 2.572 21.348 ( 0.000 4.623 0.000) 4.623 21.431 ( 0.000 -3.036 0.000) 3.036 21.590 ( 0.000 -0.774 0.000) 0.774 21.598 ( 0.000 -2.366 0.000) 2.366 21.637 ( 0.000 3.808 0.000) 3.808 21.692 ( 0.000 -1.946 0.000) 1.946 22.007 ( 0.000 9.480 0.000) 9.480 22.099 ( 0.000 5.846 0.000) 5.846 22.198 ( 0.000 -4.329 0.000) 4.329 22.230 ( 0.000 -12.422 0.000) 12.422 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 10.843 11.746 0.000) 15.986 1.106 ( -4.138 6.115 0.000) 7.383 1.264 ( -0.129 15.448 0.000) 15.448 1.366 ( 2.998 10.785 0.000) 11.194 1.735 ( -1.412 2.231 0.000) 2.640 1.833 ( -7.768 0.451 0.000) 7.781 1.881 ( -2.435 -8.286 0.000) 8.636 1.989 ( -12.758 2.334 0.000) 12.970 2.110 ( -7.524 -5.025 0.000) 9.048 2.141 ( 1.579 -12.591 0.000) 12.690 2.284 ( -11.390 12.193 0.000) 16.685 2.466 ( 4.806 11.380 0.000) 12.353 2.467 ( -5.300 8.376 0.000) 9.912 2.726 ( -4.672 4.268 0.000) 6.327 2.771 ( 6.564 -15.625 0.000) 16.948 2.861 ( 11.402 23.745 0.000) 26.341 2.939 ( 8.440 2.287 0.000) 8.744 3.012 ( 7.908 -5.551 0.000) 9.662 3.014 ( 0.566 -11.512 0.000) 11.525 3.229 ( 0.022 -1.031 0.000) 1.031 3.361 ( -8.448 3.293 0.000) 9.067 3.435 ( 0.376 -0.258 0.000) 0.456 3.503 ( -7.950 27.432 0.000) 28.561 3.625 ( 6.591 -5.940 0.000) 8.872 3.758 ( -8.585 2.511 0.000) 8.945 3.850 ( 19.036 -21.919 0.000) 29.031 3.964 ( -0.090 3.294 0.000) 3.296 4.028 ( 13.753 3.636 0.000) 14.225 4.174 ( 5.904 -12.845 0.000) 14.137 4.298 ( -2.894 -23.903 0.000) 24.077 4.370 ( -0.778 -0.691 0.000) 1.040 4.393 ( -5.463 -0.271 0.000) 5.469 4.420 ( -1.418 5.326 0.000) 5.512 4.495 ( -0.287 -1.633 0.000) 1.658 4.816 ( 8.921 4.160 0.000) 9.843 4.830 ( -10.252 8.301 0.000) 13.191 4.882 ( 10.102 1.851 0.000) 10.270 4.993 ( -10.306 -4.027 0.000) 11.065 5.032 ( 13.886 -6.208 0.000) 15.210 5.067 ( 13.355 -1.471 0.000) 13.436 5.091 ( -3.605 -0.241 0.000) 3.613 5.127 ( -5.422 -1.831 0.000) 5.723 5.276 ( -1.818 2.573 0.000) 3.151 5.397 ( 0.327 1.449 0.000) 1.485 5.449 ( -4.095 -7.397 0.000) 8.455 5.449 ( 2.430 -6.721 0.000) 7.147 5.584 ( -0.669 0.727 0.000) 0.988 5.754 ( -8.792 -9.896 0.000) 13.237 6.032 ( 1.141 12.248 0.000) 12.301 6.093 ( -0.463 20.046 0.000) 20.051 6.161 ( 2.829 -0.441 0.000) 2.863 6.230 ( 2.881 -0.036 0.000) 2.881 6.248 ( -4.365 5.552 0.000) 7.062 6.263 ( 3.954 -3.218 0.000) 5.097 6.310 ( -3.516 -3.855 0.000) 5.218 6.446 ( 0.487 8.970 0.000) 8.983 6.485 ( -0.757 5.496 0.000) 5.548 6.502 ( -2.318 -12.227 0.000) 12.444 6.651 ( -0.957 -12.106 0.000) 12.144 6.676 ( -1.670 -8.267 0.000) 8.434 6.805 ( 1.656 6.278 0.000) 6.492 6.964 ( 1.243 -9.742 0.000) 9.821 6.998 ( 2.725 5.388 0.000) 6.038 7.109 ( -6.327 7.099 0.000) 9.510 7.125 ( -4.679 -2.319 0.000) 5.222 7.150 ( -4.182 2.730 0.000) 4.995 7.159 ( -2.174 1.332 0.000) 2.550 7.176 ( 0.280 1.579 0.000) 1.604 7.423 ( 0.774 -3.263 0.000) 3.353 7.445 ( -1.879 -3.567 0.000) 4.032 7.457 ( -3.514 -7.436 0.000) 8.224 7.496 ( -0.468 -5.184 0.000) 5.205 8.104 ( 6.070 2.050 0.000) 6.407 8.171 ( -0.405 -0.405 0.000) 0.572 8.183 ( 6.374 -5.147 0.000) 8.193 8.188 ( -1.199 -3.122 0.000) 3.344 8.610 ( 13.305 1.864 0.000) 13.435 8.678 ( 10.410 -5.481 0.000) 11.764 9.120 ( -5.461 2.955 0.000) 6.209 9.139 ( -6.242 0.927 0.000) 6.311 9.273 ( 1.000 5.779 0.000) 5.865 9.327 ( 1.176 0.342 0.000) 1.224 9.386 ( 0.236 2.120 0.000) 2.133 9.422 ( -0.374 -2.205 0.000) 2.236 9.913 ( 1.188 2.652 0.000) 2.906 9.966 ( -0.722 3.296 0.000) 3.374 9.970 ( 0.227 -3.576 0.000) 3.583 10.012 ( -1.097 -2.023 0.000) 2.302 10.605 ( 2.820 13.150 0.000) 13.449 10.700 ( -0.159 10.236 0.000) 10.237 10.835 ( 3.729 -10.334 0.000) 10.986 10.845 ( 5.810 -5.192 0.000) 7.792 12.171 ( -1.301 9.797 0.000) 9.883 12.286 ( -2.536 -1.419 0.000) 2.906 12.378 ( -10.761 2.612 0.000) 11.073 12.438 ( -12.499 -2.509 0.000) 12.748 12.719 ( 7.636 -0.076 0.000) 7.637 12.789 ( 7.919 -5.685 0.000) 9.749 13.134 ( -10.808 7.314 0.000) 13.051 13.245 ( -7.661 -4.541 0.000) 8.906 13.783 ( 12.185 9.059 0.000) 15.184 13.975 ( 13.065 -10.738 0.000) 16.911 14.233 ( -5.721 6.918 0.000) 8.977 14.377 ( -4.788 -7.399 0.000) 8.813 19.525 ( 4.088 2.029 0.000) 4.564 19.576 ( 5.867 -3.413 0.000) 6.788 19.727 ( -3.437 3.137 0.000) 4.653 19.796 ( -2.754 -3.866 0.000) 4.747 20.680 ( 5.302 6.186 0.000) 8.147 20.772 ( 6.837 -3.327 0.000) 7.604 21.186 ( -15.422 4.068 0.000) 15.950 21.215 ( -11.516 0.487 0.000) 11.527 21.588 ( 1.759 4.831 0.000) 5.141 21.633 ( -0.408 4.136 0.000) 4.156 21.675 ( 1.868 -4.061 0.000) 4.470 21.693 ( 0.094 -2.175 0.000) 2.177 22.008 ( 0.091 9.626 0.000) 9.626 22.041 ( -2.295 9.827 0.000) 10.091 22.236 ( 0.506 -12.794 0.000) 12.804 22.245 ( 1.389 -11.184 0.000) 11.270 ======================= Grid point 12 (9/45) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -6.846 13.755 0.000) 15.364 1.151 ( 6.846 13.755 0.000) 15.364 1.344 ( -12.973 -4.958 0.000) 13.888 1.344 ( 12.973 -4.958 0.000) 13.888 1.678 ( -3.191 15.280 0.000) 15.610 1.678 ( 3.191 15.280 0.000) 15.610 1.849 ( -0.292 -5.431 0.000) 5.439 1.849 ( 0.292 -5.431 0.000) 5.439 2.053 ( -6.568 7.071 0.000) 9.651 2.053 ( 6.568 7.071 0.000) 9.651 2.314 ( -8.553 -14.187 0.000) 16.566 2.314 ( 8.553 -14.187 0.000) 16.566 2.585 ( -6.521 10.642 0.000) 12.481 2.585 ( 6.521 10.642 0.000) 12.481 2.891 ( -5.187 -14.271 0.000) 15.184 2.891 ( 5.187 -14.271 0.000) 15.184 3.079 ( -0.326 11.295 0.000) 11.300 3.079 ( 0.326 11.295 0.000) 11.300 3.166 ( -6.290 -0.533 0.000) 6.312 3.166 ( 6.290 -0.533 0.000) 6.312 3.310 ( -6.541 16.619 0.000) 17.860 3.310 ( 6.541 16.619 0.000) 17.860 3.553 ( -9.108 -0.319 0.000) 9.113 3.553 ( 9.108 -0.319 0.000) 9.113 3.864 ( -9.989 0.116 0.000) 9.989 3.864 ( 9.989 0.116 0.000) 9.989 4.187 ( -8.808 -21.205 0.000) 22.961 4.187 ( 8.808 -21.205 0.000) 22.961 4.283 ( -5.254 8.949 0.000) 10.377 4.283 ( 5.254 8.949 0.000) 10.377 4.375 ( -0.861 0.482 0.000) 0.987 4.375 ( 0.861 0.482 0.000) 0.987 4.478 ( -21.402 -4.506 0.000) 21.871 4.478 ( 21.402 -4.506 0.000) 21.871 4.591 ( -14.818 -7.478 0.000) 16.598 4.591 ( 14.818 -7.478 0.000) 16.598 4.993 ( -6.557 4.164 0.000) 7.767 4.993 ( 6.557 4.164 0.000) 7.767 5.043 ( -3.985 1.592 0.000) 4.291 5.043 ( 3.985 1.592 0.000) 4.291 5.265 ( -4.221 -2.994 0.000) 5.175 5.265 ( 4.221 -2.994 0.000) 5.175 5.328 ( -7.193 -1.953 0.000) 7.454 5.328 ( 7.193 -1.953 0.000) 7.454 5.479 ( -11.210 -0.571 0.000) 11.225 5.479 ( 11.210 -0.571 0.000) 11.225 5.538 ( -5.268 -10.102 0.000) 11.393 5.538 ( 5.268 -10.102 0.000) 11.393 6.065 ( -1.725 15.219 0.000) 15.317 6.065 ( 1.725 15.219 0.000) 15.317 6.195 ( -1.030 3.340 0.000) 3.495 6.195 ( 1.030 3.340 0.000) 3.495 6.258 ( -1.110 0.198 0.000) 1.127 6.258 ( 1.110 0.198 0.000) 1.127 6.410 ( -6.442 -7.148 0.000) 9.623 6.410 ( 6.442 -7.148 0.000) 9.623 6.465 ( -1.068 4.639 0.000) 4.760 6.465 ( 1.068 4.639 0.000) 4.760 6.646 ( -0.714 -9.554 0.000) 9.580 6.646 ( 0.714 -9.554 0.000) 9.580 6.892 ( -6.909 6.880 0.000) 9.751 6.892 ( 6.909 6.880 0.000) 9.751 7.014 ( -3.525 -5.016 0.000) 6.131 7.014 ( 3.525 -5.016 0.000) 6.131 7.094 ( -3.454 3.306 0.000) 4.782 7.094 ( 3.454 3.306 0.000) 4.782 7.173 ( -0.859 -0.198 0.000) 0.882 7.173 ( 0.859 -0.198 0.000) 0.882 7.414 ( -0.521 -4.083 0.000) 4.116 7.414 ( 0.521 -4.083 0.000) 4.116 7.472 ( -1.638 -5.369 0.000) 5.613 7.472 ( 1.638 -5.369 0.000) 5.613 8.166 ( -0.962 -0.490 0.000) 1.080 8.166 ( 0.962 -0.490 0.000) 1.080 8.191 ( -1.920 -2.052 0.000) 2.810 8.191 ( 1.920 -2.052 0.000) 2.810 8.940 ( -11.967 -0.197 0.000) 11.968 8.940 ( 11.967 -0.197 0.000) 11.968 8.955 ( -12.353 -1.652 0.000) 12.463 8.955 ( 12.353 -1.652 0.000) 12.463 9.326 ( -4.101 4.202 0.000) 5.871 9.326 ( 4.101 4.202 0.000) 5.871 9.370 ( -2.749 -0.247 0.000) 2.760 9.370 ( 2.749 -0.247 0.000) 2.760 9.944 ( -1.349 2.495 0.000) 2.836 9.944 ( 1.349 2.495 0.000) 2.836 9.985 ( -1.165 -2.268 0.000) 2.550 9.985 ( 1.165 -2.268 0.000) 2.550 10.672 ( -2.688 13.921 0.000) 14.178 10.672 ( 2.688 13.921 0.000) 14.178 10.904 ( -1.099 -10.150 0.000) 10.209 10.904 ( 1.099 -10.150 0.000) 10.209 12.192 ( -4.564 6.206 0.000) 7.703 12.192 ( 4.564 6.206 0.000) 7.703 12.270 ( -2.460 -1.108 0.000) 2.699 12.270 ( 2.460 -1.108 0.000) 2.699 12.908 ( -9.706 4.637 0.000) 10.756 12.908 ( 9.706 4.637 0.000) 10.756 13.019 ( -11.878 -5.394 0.000) 13.045 13.019 ( 11.878 -5.394 0.000) 13.045 14.050 ( -10.987 7.960 0.000) 13.567 14.050 ( 10.987 7.960 0.000) 13.567 14.222 ( -9.393 -9.411 0.000) 13.296 14.222 ( 9.393 -9.411 0.000) 13.296 19.631 ( -5.094 3.058 0.000) 5.942 19.631 ( 5.094 3.058 0.000) 5.942 19.706 ( -5.425 -4.817 0.000) 7.255 19.706 ( 5.425 -4.817 0.000) 7.255 20.867 ( -12.024 8.307 0.000) 14.615 20.867 ( 12.024 8.307 0.000) 14.615 20.969 ( -10.859 -2.917 0.000) 11.243 20.969 ( 10.859 -2.917 0.000) 11.243 21.618 ( -0.986 4.813 0.000) 4.913 21.618 ( 0.986 4.813 0.000) 4.913 21.693 ( -0.227 -2.872 0.000) 2.881 21.693 ( 0.227 -2.872 0.000) 2.881 22.014 ( -0.545 10.017 0.000) 10.032 22.014 ( 0.545 10.017 0.000) 10.032 22.249 ( -0.519 -13.295 0.000) 13.306 22.249 ( 0.519 -13.295 0.000) 13.306 ======================= Grid point 25 (10/45) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.000 0.000 18.493) 18.493 0.572 ( 0.000 0.000 28.911) 28.911 0.734 ( 0.000 0.000 32.042) 32.042 1.108 ( 0.000 0.000 0.142) 0.142 1.208 ( 0.000 0.000 59.450) 59.450 1.463 ( 0.000 0.000 10.766) 10.766 2.049 ( 0.000 0.000 -3.340) 3.340 2.170 ( 0.000 0.000 -3.528) 3.528 2.218 ( 0.000 0.000 -3.206) 3.206 2.395 ( 0.000 0.000 7.184) 7.184 2.415 ( 0.000 0.000 15.928) 15.928 2.432 ( 0.000 0.000 2.155) 2.155 2.633 ( 0.000 0.000 -3.440) 3.440 2.634 ( 0.000 0.000 -4.787) 4.787 2.745 ( 0.000 0.000 12.307) 12.307 2.929 ( 0.000 0.000 2.357) 2.357 2.976 ( 0.000 0.000 -0.651) 0.651 2.988 ( 0.000 0.000 -5.464) 5.464 3.072 ( 0.000 0.000 0.721) 0.721 3.198 ( 0.000 0.000 4.728) 4.728 3.306 ( 0.000 0.000 9.135) 9.135 3.388 ( 0.000 0.000 -5.667) 5.667 3.587 ( 0.000 0.000 13.665) 13.665 3.752 ( 0.000 0.000 3.047) 3.047 3.752 ( 0.000 0.000 -0.672) 0.672 3.975 ( 0.000 0.000 2.586) 2.586 3.989 ( 0.000 0.000 -20.138) 20.138 4.129 ( 0.000 0.000 -4.255) 4.255 4.142 ( 0.000 0.000 -0.164) 0.164 4.160 ( 0.000 0.000 -8.200) 8.200 4.229 ( 0.000 0.000 -5.955) 5.955 4.360 ( 0.000 0.000 -5.531) 5.531 4.389 ( 0.000 0.000 -6.319) 6.319 4.431 ( 0.000 0.000 -5.752) 5.752 4.498 ( 0.000 0.000 -3.020) 3.020 4.749 ( 0.000 0.000 -0.720) 0.720 4.934 ( 0.000 0.000 2.433) 2.433 5.038 ( 0.000 0.000 -9.124) 9.124 5.070 ( 0.000 0.000 -2.792) 2.792 5.150 ( 0.000 0.000 4.492) 4.492 5.208 ( 0.000 0.000 10.810) 10.810 5.236 ( 0.000 0.000 -9.234) 9.234 5.297 ( 0.000 0.000 7.663) 7.663 5.354 ( 0.000 0.000 0.248) 0.248 5.395 ( 0.000 0.000 6.578) 6.578 5.441 ( 0.000 0.000 -1.023) 1.023 5.571 ( 0.000 0.000 -1.811) 1.811 5.887 ( 0.000 0.000 10.891) 10.891 5.977 ( 0.000 0.000 -4.295) 4.295 6.023 ( 0.000 0.000 -12.698) 12.698 6.129 ( 0.000 0.000 0.926) 0.926 6.141 ( 0.000 0.000 -10.920) 10.920 6.278 ( 0.000 0.000 7.087) 7.087 6.352 ( 0.000 0.000 -11.979) 11.979 6.454 ( 0.000 0.000 2.353) 2.353 6.476 ( 0.000 0.000 4.024) 4.024 6.517 ( 0.000 0.000 4.573) 4.573 6.588 ( 0.000 0.000 -1.168) 1.168 6.631 ( 0.000 0.000 -2.578) 2.578 6.633 ( 0.000 0.000 8.144) 8.144 6.640 ( 0.000 0.000 4.821) 4.821 6.798 ( 0.000 0.000 2.101) 2.101 6.867 ( 0.000 0.000 5.254) 5.254 6.867 ( 0.000 0.000 -6.067) 6.067 7.048 ( 0.000 0.000 -1.087) 1.087 7.133 ( 0.000 0.000 -2.678) 2.678 7.166 ( 0.000 0.000 -2.757) 2.757 7.336 ( 0.000 0.000 -12.707) 12.707 7.610 ( 0.000 0.000 -1.568) 1.568 7.623 ( 0.000 0.000 -10.790) 10.790 7.968 ( 0.000 0.000 2.527) 2.527 8.060 ( 0.000 0.000 -1.012) 1.012 8.131 ( 0.000 0.000 3.727) 3.727 8.216 ( 0.000 0.000 -6.651) 6.651 8.279 ( 0.000 0.000 8.544) 8.544 8.476 ( 0.000 0.000 2.287) 2.287 8.946 ( 0.000 0.000 -1.063) 1.063 8.975 ( 0.000 0.000 6.844) 6.844 9.026 ( 0.000 0.000 1.351) 1.351 9.034 ( 0.000 0.000 0.331) 0.331 9.062 ( 0.000 0.000 3.732) 3.732 9.102 ( 0.000 0.000 2.965) 2.965 9.337 ( 0.000 0.000 2.769) 2.769 9.394 ( 0.000 0.000 -2.364) 2.364 9.868 ( 0.000 0.000 4.335) 4.335 9.878 ( 0.000 0.000 4.870) 4.870 10.179 ( 0.000 0.000 4.522) 4.522 10.193 ( 0.000 0.000 4.636) 4.636 10.194 ( 0.000 0.000 2.001) 2.001 10.593 ( 0.000 0.000 -0.464) 0.464 10.949 ( 0.000 0.000 -0.150) 0.150 10.976 ( 0.000 0.000 -2.334) 2.334 11.715 ( 0.000 0.000 -1.304) 1.304 11.827 ( 0.000 0.000 -2.532) 2.532 12.210 ( 0.000 0.000 -5.451) 5.451 12.479 ( 0.000 0.000 -2.017) 2.017 12.645 ( 0.000 0.000 -5.228) 5.228 12.857 ( 0.000 0.000 -5.491) 5.491 12.886 ( 0.000 0.000 5.343) 5.343 13.341 ( 0.000 0.000 2.001) 2.001 13.355 ( 0.000 0.000 -9.249) 9.249 13.423 ( 0.000 0.000 7.342) 7.342 14.580 ( 0.000 0.000 0.033) 0.033 15.100 ( 0.000 0.000 -4.857) 4.857 19.491 ( 0.000 0.000 3.834) 3.834 19.552 ( 0.000 0.000 2.632) 2.632 19.916 ( 0.000 0.000 2.141) 2.141 20.037 ( 0.000 0.000 -1.272) 1.272 20.405 ( 0.000 0.000 0.522) 0.522 20.494 ( 0.000 0.000 -0.502) 0.502 20.718 ( 0.000 0.000 -1.970) 1.970 21.182 ( 0.000 0.000 -6.117) 6.117 21.499 ( 0.000 0.000 4.534) 4.534 21.645 ( 0.000 0.000 2.862) 2.862 21.724 ( 0.000 0.000 -0.071) 0.071 21.836 ( 0.000 0.000 0.312) 0.312 21.857 ( 0.000 0.000 1.170) 1.170 22.271 ( 0.000 0.000 -1.467) 1.467 22.445 ( 0.000 0.000 -1.675) 1.675 22.492 ( 0.000 0.000 -3.859) 3.859 ======================= Grid point 26 (11/45) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 6.013 0.000 12.351) 13.737 0.800 ( 7.737 0.000 26.039) 27.164 0.808 ( 20.221 0.000 18.478) 27.392 1.012 ( -7.877 0.000 4.902) 9.278 1.349 ( -9.527 0.000 10.952) 14.515 1.544 ( 18.545 0.000 38.799) 43.003 1.809 ( -9.352 0.000 5.867) 11.040 2.124 ( -6.896 0.000 7.870) 10.464 2.171 ( -0.075 0.000 -3.038) 3.039 2.314 ( -3.445 0.000 3.348) 4.804 2.316 ( -6.220 0.000 3.768) 7.272 2.431 ( 2.487 0.000 2.782) 3.732 2.584 ( -3.690 0.000 4.464) 5.791 2.770 ( -11.404 0.000 -1.576) 11.512 2.834 ( 4.629 0.000 -1.809) 4.970 2.906 ( 6.163 0.000 4.590) 7.685 3.001 ( 5.074 0.000 4.726) 6.934 3.067 ( 3.096 0.000 3.003) 4.313 3.099 ( 0.393 0.000 1.952) 1.991 3.121 ( 4.374 0.000 -3.007) 5.308 3.359 ( 5.485 0.000 7.766) 9.508 3.398 ( 0.387 0.000 -4.054) 4.072 3.529 ( -6.674 0.000 0.817) 6.724 3.646 ( 0.754 0.000 12.673) 12.695 3.809 ( -2.839 0.000 -0.952) 2.994 3.856 ( -11.850 0.000 -0.921) 11.886 4.042 ( -3.275 0.000 -4.532) 5.591 4.088 ( 0.580 0.000 -16.530) 16.540 4.113 ( 9.363 0.000 1.345) 9.459 4.177 ( -2.698 0.000 -6.504) 7.041 4.283 ( 8.951 0.000 -10.667) 13.925 4.352 ( -6.267 0.000 1.392) 6.419 4.499 ( 12.166 0.000 -1.035) 12.209 4.607 ( 10.883 0.000 -6.801) 12.834 4.791 ( 4.506 0.000 -2.249) 5.036 4.851 ( 21.615 0.000 -3.550) 21.905 4.879 ( -9.959 0.000 -10.105) 14.188 5.012 ( -5.719 0.000 -6.723) 8.826 5.017 ( -4.119 0.000 -0.298) 4.130 5.067 ( -5.879 0.000 -2.884) 6.548 5.133 ( -18.473 0.000 -1.544) 18.538 5.298 ( 3.816 0.000 -6.597) 7.621 5.350 ( 3.345 0.000 9.624) 10.189 5.458 ( 11.729 0.000 -1.184) 11.788 5.546 ( 10.385 0.000 7.000) 12.524 5.571 ( 10.717 0.000 -15.264) 18.651 5.574 ( 1.318 0.000 -0.050) 1.319 5.819 ( -5.511 0.000 10.565) 11.916 5.942 ( -3.866 0.000 -0.831) 3.954 5.982 ( -11.149 0.000 -6.998) 13.163 6.077 ( 4.566 0.000 -7.947) 9.166 6.194 ( -0.103 0.000 -4.333) 4.334 6.279 ( 3.557 0.000 -2.944) 4.618 6.359 ( 0.842 0.000 -9.509) 9.546 6.438 ( -1.072 0.000 3.781) 3.930 6.466 ( -2.948 0.000 -0.627) 3.014 6.521 ( 2.909 0.000 6.127) 6.783 6.543 ( -1.887 0.000 1.454) 2.382 6.619 ( 0.460 0.000 -1.861) 1.917 6.656 ( 0.478 0.000 4.762) 4.786 6.680 ( -2.451 0.000 2.810) 3.728 6.762 ( -9.624 0.000 -10.854) 14.507 6.796 ( -0.343 0.000 2.337) 2.362 6.837 ( -2.360 0.000 3.695) 4.384 7.046 ( 0.502 0.000 -0.917) 1.045 7.120 ( 4.018 0.000 -1.183) 4.189 7.140 ( -2.280 0.000 -2.105) 3.103 7.403 ( 2.123 0.000 -8.669) 8.925 7.495 ( -3.256 0.000 -3.863) 5.052 7.523 ( -7.040 0.000 -0.569) 7.063 7.967 ( 3.520 0.000 4.307) 5.563 8.080 ( 1.805 0.000 -1.803) 2.551 8.191 ( -2.189 0.000 -5.812) 6.210 8.220 ( -5.132 0.000 8.692) 10.094 8.389 ( -1.339 0.000 5.289) 5.456 8.496 ( -14.841 0.000 17.313) 22.804 8.621 ( 25.475 0.000 4.044) 25.795 8.982 ( 0.718 0.000 6.209) 6.251 9.029 ( -0.700 0.000 2.370) 2.471 9.046 ( 8.121 0.000 -1.229) 8.214 9.061 ( 0.229 0.000 2.588) 2.598 9.094 ( -0.689 0.000 2.504) 2.597 9.307 ( -2.752 0.000 0.619) 2.821 9.581 ( -4.503 0.000 -9.960) 10.931 9.870 ( 0.162 0.000 4.437) 4.440 9.877 ( -0.102 0.000 4.815) 4.816 10.183 ( 0.365 0.000 4.550) 4.565 10.194 ( -0.014 0.000 4.623) 4.623 10.197 ( 0.664 0.000 3.219) 3.287 10.353 ( -8.204 0.000 10.362) 13.216 11.053 ( 6.675 0.000 -2.860) 7.262 11.256 ( 6.027 0.000 -11.442) 12.932 11.718 ( 0.405 0.000 -1.358) 1.417 11.789 ( -2.709 0.000 -2.125) 3.443 12.193 ( -1.512 0.000 -4.321) 4.578 12.371 ( -8.500 0.000 0.354) 8.507 12.756 ( -2.592 0.000 -5.761) 6.318 12.771 ( 10.422 0.000 -6.028) 12.040 12.844 ( -1.471 0.000 -7.316) 7.462 13.264 ( -8.003 0.000 -8.773) 11.875 13.611 ( 18.129 0.000 2.015) 18.241 13.801 ( 18.596 0.000 -2.240) 18.731 14.537 ( -3.700 0.000 -1.168) 3.880 14.759 ( -19.707 0.000 9.592) 21.917 19.528 ( 3.285 0.000 3.944) 5.133 19.657 ( 3.426 0.000 0.703) 3.498 19.874 ( -1.187 0.000 0.059) 1.188 19.997 ( -2.857 0.000 0.523) 2.905 20.409 ( 0.395 0.000 0.447) 0.596 20.462 ( -2.075 0.000 -0.181) 2.083 20.801 ( 6.566 0.000 -2.676) 7.090 21.119 ( -5.532 0.000 -5.505) 7.804 21.512 ( 1.274 0.000 4.924) 5.086 21.620 ( -2.467 0.000 5.485) 6.014 21.731 ( 0.805 0.000 0.302) 0.860 21.827 ( -1.669 0.000 1.948) 2.565 21.856 ( -0.080 0.000 1.185) 1.188 21.921 ( -9.838 0.000 9.126) 13.419 22.499 ( 1.767 0.000 -5.007) 5.310 22.572 ( 0.648 0.000 -5.969) 6.004 ======================= Grid point 27 (12/45) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -8.242 0.000 9.057) 12.246 0.787 ( 8.242 0.000 9.057) 12.246 1.088 ( -13.440 0.000 15.172) 20.269 1.088 ( 13.440 0.000 15.172) 20.269 1.305 ( -22.892 0.000 7.285) 24.024 1.305 ( 22.892 0.000 7.285) 24.024 2.011 ( -6.706 0.000 17.895) 19.110 2.011 ( 6.706 0.000 17.895) 19.110 2.201 ( -3.519 0.000 0.159) 3.523 2.201 ( 3.519 0.000 0.159) 3.523 2.390 ( -12.402 0.000 10.039) 15.956 2.390 ( 12.402 0.000 10.039) 15.956 2.551 ( -8.177 0.000 0.816) 8.218 2.551 ( 8.177 0.000 0.816) 8.218 2.877 ( -3.962 0.000 0.401) 3.983 2.877 ( 3.962 0.000 0.401) 3.983 3.106 ( -3.922 0.000 3.440) 5.217 3.106 ( 3.922 0.000 3.440) 5.217 3.174 ( -5.088 0.000 4.920) 7.077 3.174 ( 5.088 0.000 4.920) 7.077 3.421 ( -2.700 0.000 -5.972) 6.554 3.421 ( 2.700 0.000 -5.972) 6.554 3.578 ( -12.777 0.000 1.272) 12.840 3.578 ( 12.777 0.000 1.272) 12.840 3.716 ( -5.345 0.000 3.806) 6.561 3.716 ( 5.345 0.000 3.806) 6.561 4.060 ( -5.908 0.000 2.360) 6.362 4.060 ( 5.908 0.000 2.360) 6.362 4.119 ( -2.304 0.000 -8.918) 9.211 4.119 ( 2.304 0.000 -8.918) 9.211 4.535 ( -11.892 0.000 -8.842) 14.819 4.535 ( 11.892 0.000 -8.842) 14.819 4.593 ( -22.158 0.000 -2.594) 22.309 4.593 ( 22.158 0.000 -2.594) 22.309 4.786 ( -9.125 0.000 -4.687) 10.258 4.786 ( 9.125 0.000 -4.687) 10.258 4.915 ( -5.218 0.000 0.145) 5.220 4.915 ( 5.218 0.000 0.145) 5.220 4.923 ( -5.746 0.000 -9.932) 11.474 4.923 ( 5.746 0.000 -9.932) 11.474 5.369 ( -1.993 0.000 -2.012) 2.832 5.369 ( 1.993 0.000 -2.012) 2.832 5.376 ( -19.101 0.000 -2.758) 19.299 5.376 ( 19.101 0.000 -2.758) 19.299 5.657 ( -5.662 0.000 9.973) 11.469 5.657 ( 5.662 0.000 9.973) 11.469 5.746 ( -7.508 0.000 -7.678) 10.739 5.746 ( 7.508 0.000 -7.678) 10.739 5.798 ( -8.584 0.000 4.390) 9.642 5.798 ( 8.584 0.000 4.390) 9.642 6.159 ( -2.751 0.000 -4.773) 5.510 6.159 ( 2.751 0.000 -4.773) 5.510 6.397 ( -2.702 0.000 -5.086) 5.760 6.397 ( 2.702 0.000 -5.086) 5.760 6.419 ( -5.603 0.000 -2.802) 6.265 6.419 ( 5.603 0.000 -2.802) 6.265 6.525 ( -6.503 0.000 -7.355) 9.818 6.525 ( 6.503 0.000 -7.355) 9.818 6.611 ( -4.403 0.000 5.206) 6.818 6.611 ( 4.403 0.000 5.206) 6.818 6.645 ( -1.841 0.000 0.381) 1.880 6.645 ( 1.841 0.000 0.381) 1.880 6.798 ( -1.061 0.000 2.038) 2.297 6.798 ( 1.061 0.000 2.038) 2.297 7.082 ( -2.581 0.000 -1.064) 2.792 7.082 ( 2.581 0.000 -1.064) 2.792 7.282 ( -8.939 0.000 0.850) 8.980 7.282 ( 8.939 0.000 0.850) 8.980 7.479 ( -1.483 0.000 -5.556) 5.751 7.479 ( 1.483 0.000 -5.556) 5.751 8.085 ( -6.393 0.000 10.811) 12.560 8.085 ( 6.393 0.000 10.811) 12.560 8.133 ( -2.827 0.000 -3.783) 4.722 8.133 ( 2.827 0.000 -3.783) 4.722 8.363 ( -1.227 0.000 6.810) 6.920 8.363 ( 1.227 0.000 6.810) 6.920 9.005 ( -1.267 0.000 4.832) 4.996 9.005 ( 1.267 0.000 4.832) 4.996 9.075 ( -0.926 0.000 1.904) 2.117 9.075 ( 0.926 0.000 1.904) 2.117 9.131 ( -14.766 0.000 0.262) 14.768 9.131 ( 14.766 0.000 0.262) 14.768 9.301 ( -14.987 0.000 -3.853) 15.475 9.301 ( 14.987 0.000 -3.853) 15.475 9.874 ( -0.178 0.000 4.649) 4.653 9.874 ( 0.178 0.000 4.649) 4.653 10.191 ( -0.264 0.000 4.594) 4.602 10.191 ( 0.264 0.000 4.594) 4.602 10.238 ( -3.264 0.000 6.367) 7.156 10.238 ( 3.264 0.000 6.367) 7.156 11.217 ( -6.830 0.000 -5.061) 8.501 11.217 ( 6.830 0.000 -5.061) 8.501 11.739 ( -1.655 0.000 -1.598) 2.300 11.739 ( 1.655 0.000 -1.598) 2.300 12.207 ( -4.295 0.000 -0.438) 4.317 12.207 ( 4.295 0.000 -0.438) 4.317 12.791 ( -3.180 0.000 -9.586) 10.100 12.791 ( 3.180 0.000 -9.586) 10.100 13.033 ( -12.471 0.000 -7.530) 14.568 13.033 ( 12.471 0.000 -7.530) 14.568 13.938 ( -7.850 0.000 4.182) 8.894 13.938 ( 7.850 0.000 4.182) 8.894 14.491 ( -3.451 0.000 1.070) 3.612 14.491 ( 3.451 0.000 1.070) 3.612 19.619 ( -4.488 0.000 4.221) 6.160 19.619 ( 4.488 0.000 4.221) 6.160 19.923 ( -3.839 0.000 -1.225) 4.030 19.923 ( 3.839 0.000 -1.225) 4.030 20.425 ( -1.197 0.000 0.214) 1.216 20.425 ( 1.197 0.000 0.214) 1.216 20.965 ( -7.976 0.000 -4.097) 8.967 20.965 ( 7.976 0.000 -4.097) 8.967 21.556 ( -2.765 0.000 6.222) 6.809 21.556 ( 2.765 0.000 6.222) 6.809 21.763 ( -2.305 0.000 2.397) 3.326 21.763 ( 2.305 0.000 2.397) 3.326 21.858 ( -0.387 0.000 1.112) 1.178 21.858 ( 0.387 0.000 1.112) 1.178 22.545 ( -2.205 0.000 -5.061) 5.520 22.545 ( 2.205 0.000 -5.061) 5.520 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.00 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.000 13.491 21.427) 25.320 0.889 ( 0.000 21.064 19.419) 28.650 1.032 ( 0.000 20.120 2.062) 20.225 1.196 ( 0.000 8.305 0.163) 8.307 1.580 ( 0.000 27.820 22.754) 35.940 1.805 ( 0.000 23.360 11.292) 25.946 1.967 ( 0.000 -0.518 8.307) 8.323 2.073 ( 0.000 -7.826 -2.591) 8.243 2.294 ( 0.000 3.956 -2.145) 4.500 2.361 ( 0.000 -8.490 -1.989) 8.720 2.424 ( 0.000 -5.440 6.579) 8.537 2.441 ( 0.000 5.450 4.503) 7.070 2.537 ( 0.000 -18.305 5.625) 19.149 2.548 ( 0.000 8.364 14.172) 16.456 2.693 ( 0.000 5.374 -1.230) 5.513 2.910 ( 0.000 -1.927 5.306) 5.645 2.936 ( 0.000 -11.396 2.652) 11.700 3.003 ( 0.000 2.910 0.468) 2.947 3.192 ( 0.000 -4.838 -2.550) 5.469 3.215 ( 0.000 5.686 -0.658) 5.723 3.309 ( 0.000 -2.865 7.025) 7.587 3.324 ( 0.000 16.180 2.271) 16.339 3.541 ( 0.000 -10.989 0.794) 11.017 3.740 ( 0.000 -1.507 -1.833) 2.373 3.761 ( 0.000 7.195 4.256) 8.359 3.894 ( 0.000 -4.410 1.289) 4.594 3.947 ( 0.000 -8.857 -7.570) 11.651 3.950 ( 0.000 -13.321 1.055) 13.362 4.175 ( 0.000 4.100 -6.788) 7.930 4.283 ( 0.000 8.207 -5.962) 10.144 4.285 ( 0.000 3.873 -3.832) 5.448 4.379 ( 0.000 0.774 -4.714) 4.778 4.443 ( 0.000 4.718 -5.297) 7.094 4.449 ( 0.000 3.259 -8.263) 8.882 4.641 ( 0.000 7.145 -3.604) 8.002 4.705 ( 0.000 -0.715 -2.597) 2.694 4.809 ( 0.000 -10.701 0.103) 10.701 5.049 ( 0.000 -11.636 6.605) 13.379 5.087 ( 0.000 1.020 5.077) 5.178 5.150 ( 0.000 -0.458 4.054) 4.080 5.202 ( 0.000 -2.287 6.115) 6.528 5.227 ( 0.000 -0.622 -2.766) 2.835 5.269 ( 0.000 0.856 1.194) 1.470 5.367 ( 0.000 -0.080 -0.933) 0.937 5.378 ( 0.000 -0.205 -6.940) 6.943 5.421 ( 0.000 3.665 -0.545) 3.705 5.714 ( 0.000 11.253 0.248) 11.256 5.764 ( 0.000 -1.232 -0.429) 1.305 5.847 ( 0.000 -17.288 -7.058) 18.673 5.966 ( 0.000 -3.810 -11.786) 12.387 6.037 ( 0.000 -2.484 -0.867) 2.631 6.199 ( 0.000 4.171 2.886) 5.072 6.304 ( 0.000 -4.897 -0.468) 4.919 6.326 ( 0.000 4.491 8.009) 9.182 6.411 ( 0.000 -2.836 2.623) 3.863 6.475 ( 0.000 -3.331 1.222) 3.548 6.551 ( 0.000 -2.040 6.998) 7.289 6.576 ( 0.000 4.041 -8.355) 9.281 6.663 ( 0.000 5.665 -4.487) 7.227 6.704 ( 0.000 6.136 1.343) 6.281 6.826 ( 0.000 -1.177 -1.539) 1.938 6.859 ( 0.000 7.984 1.045) 8.052 6.896 ( 0.000 -1.257 -0.699) 1.439 6.951 ( 0.000 2.395 -5.124) 5.656 6.975 ( 0.000 12.028 0.567) 12.041 7.145 ( 0.000 -2.158 0.096) 2.160 7.169 ( 0.000 0.461 -1.990) 2.043 7.362 ( 0.000 1.877 -9.343) 9.530 7.406 ( 0.000 -17.611 -5.301) 18.391 7.594 ( 0.000 -1.126 -0.452) 1.213 7.845 ( 0.000 -20.892 1.307) 20.932 7.949 ( 0.000 -7.364 8.278) 11.080 7.962 ( 0.000 -0.605 1.861) 1.957 8.192 ( 0.000 -2.747 9.803) 10.181 8.348 ( 0.000 -9.311 1.342) 9.408 8.377 ( 0.000 0.345 -4.634) 4.646 8.494 ( 0.000 -20.919 19.995) 28.938 8.741 ( 0.000 -11.973 0.004) 11.973 9.100 ( 0.000 5.899 0.165) 5.901 9.144 ( 0.000 7.661 2.460) 8.046 9.147 ( 0.000 7.749 1.079) 7.824 9.267 ( 0.000 8.098 2.230) 8.400 9.352 ( 0.000 1.732 3.312) 3.737 9.389 ( 0.000 -0.314 -1.809) 1.836 9.886 ( 0.000 1.806 4.055) 4.438 9.920 ( 0.000 3.907 4.076) 5.646 10.081 ( 0.000 -4.777 3.218) 5.760 10.148 ( 0.000 -4.763 5.472) 7.255 10.368 ( 0.000 11.099 2.990) 11.495 10.634 ( 0.000 4.097 0.116) 4.098 10.732 ( 0.000 0.434 7.996) 8.008 10.926 ( 0.000 -4.945 -1.545) 5.181 11.934 ( 0.000 9.812 -3.299) 10.352 12.229 ( 0.000 1.826 -5.416) 5.716 12.481 ( 0.000 2.577 -3.084) 4.019 12.618 ( 0.000 -2.517 -4.968) 5.570 12.682 ( 0.000 30.639 -31.785) 44.148 12.823 ( 0.000 -5.817 4.905) 7.610 12.841 ( 0.000 8.002 -16.868) 18.670 13.331 ( 0.000 0.016 1.504) 1.504 13.400 ( 0.000 2.832 -10.411) 10.790 13.406 ( 0.000 -1.595 6.580) 6.771 14.550 ( 0.000 -2.753 1.002) 2.929 14.799 ( 0.000 -19.064 13.033) 23.093 19.495 ( 0.000 0.476 3.610) 3.641 19.546 ( 0.000 -0.644 2.683) 2.760 19.833 ( 0.000 -4.991 6.968) 8.571 19.898 ( 0.000 -1.706 2.246) 2.821 20.531 ( 0.000 3.538 -1.024) 3.683 20.707 ( 0.000 -1.136 -2.001) 2.301 20.908 ( 0.000 23.589 -23.281) 33.143 21.200 ( 0.000 1.618 -6.992) 7.177 21.519 ( 0.000 2.109 4.608) 5.068 21.639 ( 0.000 -0.561 3.113) 3.163 21.726 ( 0.000 0.251 0.748) 0.788 21.860 ( 0.000 0.543 1.421) 1.521 21.873 ( 0.000 2.420 0.484) 2.468 22.243 ( 0.000 -2.978 -1.888) 3.526 22.247 ( 0.000 -11.145 9.319) 14.528 22.417 ( 0.000 -7.178 -2.746) 7.686 ======================= Grid point 31 (14/45) ======================= q-point: ( 0.25 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -2.523 18.017 6.315) 19.258 0.919 ( 17.239 10.463 13.732) 24.397 1.087 ( 11.173 20.830 18.726) 30.157 1.116 ( -5.916 9.187 3.151) 11.373 1.560 ( -5.434 18.516 8.975) 21.282 1.724 ( -9.841 8.493 6.224) 14.412 1.926 ( 3.452 14.020 20.145) 24.785 2.049 ( -2.124 -7.194 -0.059) 7.501 2.130 ( -9.062 1.474 4.237) 10.111 2.274 ( -9.740 -2.165 8.964) 13.413 2.394 ( 0.165 -5.451 1.145) 5.572 2.463 ( 2.095 8.516 0.090) 8.771 2.483 ( 4.222 -7.472 6.982) 11.064 2.660 ( 2.035 -3.978 6.979) 8.286 2.858 ( 2.180 -0.521 -6.513) 6.888 2.916 ( 4.611 -4.789 3.264) 7.406 2.958 ( 2.299 -1.706 3.640) 4.631 3.072 ( -6.342 0.551 2.879) 6.986 3.142 ( 3.162 7.964 2.132) 8.830 3.172 ( 5.324 -0.923 1.618) 5.641 3.286 ( -4.828 3.537 2.649) 6.545 3.361 ( -0.177 -9.288 3.986) 10.109 3.460 ( 0.823 -1.021 0.110) 1.316 3.674 ( -3.213 2.592 4.852) 6.370 3.739 ( -4.211 -3.712 -3.117) 6.421 3.928 ( 3.842 2.036 -0.403) 4.367 3.974 ( -1.434 -3.286 -1.571) 3.914 4.058 ( 12.139 -3.626 -1.326) 12.739 4.195 ( -0.607 6.010 -8.842) 10.709 4.265 ( -1.865 6.096 -3.553) 7.298 4.313 ( -3.709 3.659 -6.520) 8.346 4.362 ( 0.641 0.873 -2.504) 2.728 4.511 ( 10.981 -0.012 0.133) 10.982 4.600 ( 8.774 0.231 -5.712) 10.472 4.709 ( 0.346 -4.721 -7.184) 8.603 4.825 ( 9.589 -2.752 -3.240) 10.489 4.968 ( -5.757 -5.158 1.807) 7.938 4.991 ( 7.766 0.263 -6.097) 9.877 5.044 ( -5.056 1.420 -2.771) 5.938 5.073 ( -8.499 -5.110 -0.693) 9.942 5.168 ( -4.902 3.088 -0.783) 5.846 5.240 ( -0.817 -2.446 2.857) 3.849 5.288 ( 2.412 -2.145 0.508) 3.268 5.382 ( 9.010 -3.816 0.529) 9.799 5.401 ( 2.944 -6.343 2.768) 7.521 5.533 ( 7.991 -5.569 -3.680) 10.413 5.685 ( -1.492 3.396 -6.425) 7.419 5.731 ( -1.510 2.273 -2.347) 3.600 5.858 ( -0.426 -9.817 -4.263) 10.711 5.931 ( -10.491 -6.472 0.671) 12.345 6.042 ( 3.499 1.825 -6.589) 7.680 6.188 ( -2.941 3.060 1.867) 4.637 6.243 ( 2.009 0.557 0.183) 2.093 6.372 ( 0.488 -3.608 2.224) 4.267 6.429 ( -0.948 -3.276 3.193) 4.671 6.449 ( 1.235 0.497 1.438) 1.960 6.476 ( -4.808 -3.323 3.263) 6.694 6.586 ( -0.498 -1.318 -2.308) 2.705 6.636 ( -1.068 7.335 -6.448) 9.825 6.731 ( 0.528 6.745 -1.027) 6.844 6.741 ( -3.098 -0.108 -4.489) 5.456 6.844 ( -0.401 7.594 0.674) 7.635 6.912 ( -1.896 8.776 -3.016) 9.471 6.943 ( -0.954 0.103 -1.915) 2.142 6.989 ( -3.282 5.755 3.629) 7.554 7.123 ( -0.548 -2.500 -1.541) 2.988 7.149 ( 1.735 1.407 0.305) 2.255 7.337 ( -3.608 -12.720 -1.958) 13.366 7.396 ( 2.230 -1.278 -7.818) 8.230 7.508 ( -3.993 -0.743 -0.698) 4.121 7.847 ( -0.055 -14.779 10.438) 18.094 7.863 ( 0.976 -13.528 4.500) 14.291 8.134 ( 2.837 1.553 -1.896) 3.748 8.243 ( -0.927 -8.297 4.461) 9.465 8.333 ( -3.404 -2.650 3.923) 5.831 8.339 ( -6.122 -11.054 9.319) 15.701 8.597 ( 22.458 -0.925 1.698) 22.541 8.836 ( 7.280 -10.339 0.413) 12.652 9.053 ( -1.966 4.274 2.277) 5.227 9.102 ( -2.368 5.127 2.269) 6.087 9.154 ( -0.067 7.945 2.648) 8.375 9.277 ( 1.013 7.828 1.415) 8.019 9.345 ( -0.969 3.414 1.266) 3.768 9.463 ( -1.825 -5.808 -4.895) 7.812 9.895 ( 0.743 2.085 3.819) 4.414 9.918 ( -0.207 3.701 3.960) 5.424 10.080 ( 0.123 -4.666 4.026) 6.165 10.132 ( -1.414 -4.561 5.688) 7.427 10.384 ( 1.523 11.993 3.410) 12.561 10.513 ( -4.641 11.973 5.189) 13.850 10.967 ( 10.101 -8.868 -0.562) 13.453 10.990 ( 5.737 -6.914 -1.374) 9.089 11.921 ( -0.311 11.333 -2.664) 11.646 12.163 ( -7.164 8.048 -6.390) 12.527 12.323 ( -14.725 18.753 -7.125) 24.885 12.376 ( -9.102 1.525 0.777) 9.262 12.725 ( 5.526 -4.003 -5.187) 8.571 12.752 ( 1.837 0.510 -9.497) 9.686 12.836 ( -0.047 0.502 -8.642) 8.657 13.239 ( -8.414 -2.750 -8.721) 12.427 13.642 ( 18.439 3.217 0.253) 18.719 13.812 ( 18.846 0.852 -3.471) 19.182 14.493 ( -5.113 -4.090 -0.212) 6.551 14.611 ( -13.029 -11.228 12.245) 21.113 19.535 ( 3.453 0.695 3.697) 5.106 19.645 ( 5.588 -1.675 0.609) 5.866 19.783 ( -2.552 -4.541 4.896) 7.148 19.896 ( -1.185 -4.085 2.233) 4.804 20.531 ( 0.841 6.142 -1.152) 6.305 20.757 ( -6.597 16.245 -10.307) 20.338 20.795 ( 3.322 3.317 -4.333) 6.388 21.125 ( -6.343 0.475 -6.099) 8.812 21.543 ( 1.927 3.093 4.803) 6.028 21.634 ( -0.910 1.160 4.636) 4.865 21.729 ( 0.524 -0.169 0.827) 0.994 21.834 ( -3.244 -1.152 4.568) 5.720 21.876 ( 0.293 2.796 0.312) 2.829 21.944 ( -7.453 3.883 5.930) 10.285 22.404 ( 2.331 -9.245 -4.373) 10.489 22.458 ( 1.570 -9.306 -2.737) 9.827 ======================= Grid point 32 (15/45) ======================= q-point: (-0.50 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -6.549 12.890 6.550) 15.873 0.947 ( 6.549 12.890 6.550) 15.873 1.338 ( -12.565 14.161 5.445) 19.700 1.338 ( 12.565 14.161 5.445) 19.700 1.394 ( -13.009 13.365 10.500) 21.403 1.394 ( 13.009 13.365 10.500) 21.403 2.010 ( -3.194 -3.669 8.354) 9.667 2.010 ( 3.194 -3.669 8.354) 9.667 2.070 ( -6.355 -1.121 9.600) 11.567 2.070 ( 6.355 -1.121 9.600) 11.567 2.448 ( -2.701 -4.458 0.880) 5.286 2.448 ( 2.701 -4.458 0.880) 5.286 2.666 ( -5.047 6.863 2.068) 8.767 2.666 ( 5.047 6.863 2.068) 8.767 2.830 ( -5.223 1.666 10.291) 11.661 2.830 ( 5.223 1.666 10.291) 11.661 3.047 ( -2.072 -0.628 -1.685) 2.744 3.047 ( 2.072 -0.628 -1.685) 2.744 3.190 ( -2.695 -3.840 4.487) 6.492 3.190 ( 2.695 -3.840 4.487) 6.492 3.298 ( -3.897 -5.714 -1.371) 7.051 3.298 ( 3.897 -5.714 -1.371) 7.051 3.557 ( -5.261 -0.789 2.202) 5.757 3.557 ( 5.261 -0.789 2.202) 5.757 3.839 ( -9.608 7.485 -3.452) 12.659 3.839 ( 9.608 7.485 -3.452) 12.659 4.045 ( -7.076 1.942 2.044) 7.617 4.045 ( 7.076 1.942 2.044) 7.617 4.213 ( -1.911 6.957 -3.594) 8.060 4.213 ( 1.911 6.957 -3.594) 8.060 4.451 ( -4.230 -5.860 -5.682) 9.193 4.451 ( 4.230 -5.860 -5.682) 9.193 4.630 ( -10.146 0.281 -3.620) 10.776 4.630 ( 10.146 0.281 -3.620) 10.776 4.758 ( -7.915 -4.799 -1.827) 9.434 4.758 ( 7.915 -4.799 -1.827) 9.434 4.878 ( -5.777 1.036 -6.382) 8.671 4.878 ( 5.777 1.036 -6.382) 8.671 5.035 ( -6.097 2.971 -3.685) 7.719 5.035 ( 6.097 2.971 -3.685) 7.719 5.266 ( -1.169 -6.208 1.167) 6.424 5.266 ( 1.169 -6.208 1.167) 6.424 5.398 ( -8.617 -2.793 4.510) 10.119 5.398 ( 8.617 -2.793 4.510) 10.119 5.555 ( -10.479 -8.718 -3.024) 13.962 5.555 ( 10.479 -8.718 -3.024) 13.962 5.655 ( -2.505 -1.328 -5.445) 6.139 5.655 ( 2.505 -1.328 -5.445) 6.139 5.808 ( -3.729 -2.252 -1.841) 4.729 5.808 ( 3.729 -2.252 -1.841) 4.729 6.120 ( -3.917 1.825 -0.952) 4.425 6.120 ( 3.917 1.825 -0.952) 4.425 6.329 ( -5.233 -1.811 -0.121) 5.539 6.329 ( 5.233 -1.811 -0.121) 5.539 6.406 ( -2.396 -2.840 0.467) 3.745 6.406 ( 2.396 -2.840 0.467) 3.745 6.529 ( -3.826 -2.879 2.296) 5.311 6.529 ( 3.826 -2.879 2.296) 5.311 6.659 ( -2.857 6.157 -10.560) 12.554 6.659 ( 2.857 6.157 -10.560) 12.554 6.790 ( -4.443 5.564 3.101) 7.766 6.790 ( 4.443 5.564 3.101) 7.766 6.876 ( -2.476 8.966 -0.489) 9.314 6.876 ( 2.476 8.966 -0.489) 9.314 7.051 ( -4.160 -1.904 -0.034) 4.575 7.051 ( 4.160 -1.904 -0.034) 4.575 7.247 ( -4.730 -4.505 0.489) 6.550 7.247 ( 4.730 -4.505 0.489) 6.550 7.447 ( -2.424 -1.461 -4.662) 5.453 7.447 ( 2.424 -1.461 -4.662) 5.453 7.863 ( -0.917 -15.590 9.513) 18.286 7.863 ( 0.917 -15.590 9.513) 18.286 8.201 ( -3.893 0.665 -0.481) 3.978 8.201 ( 3.893 0.665 -0.481) 3.978 8.274 ( -2.114 -6.268 4.823) 8.186 8.274 ( 2.114 -6.268 4.823) 8.186 8.966 ( -5.720 -2.807 0.716) 6.412 8.966 ( 5.720 -2.807 0.716) 6.412 9.039 ( -5.991 -3.113 3.822) 7.758 9.039 ( 5.991 -3.113 3.822) 7.758 9.219 ( -9.139 6.357 -0.424) 11.141 9.219 ( 9.139 6.357 -0.424) 11.141 9.337 ( -4.230 3.699 -1.342) 5.777 9.337 ( 4.230 3.699 -1.342) 5.777 9.910 ( -0.550 3.018 3.716) 4.819 9.910 ( 0.550 3.018 3.716) 4.819 10.097 ( -1.451 -4.535 5.390) 7.192 10.097 ( 1.451 -4.535 5.390) 7.192 10.433 ( -2.951 13.636 4.586) 14.686 10.433 ( 2.951 13.636 4.586) 14.686 11.075 ( -1.400 -9.188 -2.106) 9.530 11.075 ( 1.400 -9.188 -2.106) 9.530 11.970 ( -6.014 15.555 -2.863) 16.921 11.970 ( 6.014 15.555 -2.863) 16.921 12.228 ( -2.557 2.180 -0.835) 3.462 12.228 ( 2.557 2.180 -0.835) 3.462 12.769 ( -2.059 -1.203 -9.304) 9.604 12.769 ( 2.059 -1.203 -9.304) 9.604 13.010 ( -11.852 -2.607 -8.063) 14.570 13.010 ( 11.852 -2.607 -8.063) 14.570 13.971 ( -7.665 3.516 3.514) 9.135 13.971 ( 7.665 3.516 3.514) 9.135 14.411 ( -2.968 -7.456 1.295) 8.129 14.411 ( 2.968 -7.456 1.295) 8.129 19.629 ( -4.607 1.059 3.860) 6.103 19.629 ( 4.607 1.059 3.860) 6.103 19.833 ( -4.462 -6.268 0.804) 7.736 19.833 ( 4.462 -6.268 0.804) 7.736 20.593 ( -5.254 12.795 -3.220) 14.202 20.593 ( 5.254 12.795 -3.220) 14.202 20.957 ( -8.416 -0.990 -4.288) 9.497 20.957 ( 8.416 -0.990 -4.288) 9.497 21.593 ( -2.488 3.512 5.780) 7.206 21.593 ( 2.488 3.512 5.780) 7.206 21.758 ( -2.350 -0.762 2.835) 3.760 21.758 ( 2.350 -0.762 2.835) 3.760 21.886 ( -0.764 3.426 0.573) 3.556 21.886 ( 0.764 3.426 0.573) 3.556 22.448 ( -1.733 -9.182 -3.908) 10.128 22.448 ( 1.733 -9.182 -3.908) 10.128 ======================= Grid point 35 (16/45) ======================= q-point: ( 0.00 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 0.000 17.884 11.416) 21.217 1.229 ( 0.000 3.426 3.176) 4.672 1.376 ( 0.000 19.194 13.598) 23.522 1.386 ( 0.000 9.713 1.142) 9.780 1.680 ( 0.000 -4.002 -3.812) 5.527 1.888 ( 0.000 -11.443 -1.906) 11.600 1.966 ( 0.000 -7.857 3.911) 8.777 2.088 ( 0.000 -22.227 4.958) 22.773 2.200 ( 0.000 22.770 -0.009) 22.770 2.353 ( 0.000 1.839 -0.252) 1.856 2.382 ( 0.000 -0.302 0.029) 0.303 2.591 ( 0.000 -6.023 -2.837) 6.658 2.600 ( 0.000 17.111 6.254) 18.218 2.612 ( 0.000 -4.382 2.434) 5.013 2.759 ( 0.000 11.131 17.400) 20.656 2.822 ( 0.000 4.601 6.252) 7.763 2.949 ( 0.000 -0.673 3.665) 3.726 3.012 ( 0.000 14.995 15.966) 21.904 3.044 ( 0.000 -10.791 10.733) 15.219 3.330 ( 0.000 -2.381 -3.394) 4.146 3.400 ( 0.000 5.360 -6.951) 8.777 3.408 ( 0.000 2.529 0.719) 2.630 3.571 ( 0.000 -3.819 -0.886) 3.920 3.649 ( 0.000 -20.288 3.195) 20.538 3.709 ( 0.000 15.737 3.314) 16.082 3.831 ( 0.000 1.996 -2.275) 3.027 3.851 ( 0.000 0.323 -2.290) 2.313 3.926 ( 0.000 9.772 3.909) 10.524 4.075 ( 0.000 -14.595 1.794) 14.705 4.312 ( 0.000 -17.198 -3.908) 17.636 4.352 ( 0.000 2.656 -4.151) 4.928 4.386 ( 0.000 -4.711 -2.619) 5.390 4.461 ( 0.000 5.803 1.085) 5.904 4.546 ( 0.000 5.139 -5.127) 7.259 4.576 ( 0.000 -5.854 0.054) 5.854 4.630 ( 0.000 -3.543 -3.949) 5.306 4.829 ( 0.000 4.804 -4.477) 6.567 4.845 ( 0.000 -0.662 2.069) 2.173 5.101 ( 0.000 -0.376 0.579) 0.690 5.123 ( 0.000 2.036 5.404) 5.775 5.132 ( 0.000 -1.243 -0.793) 1.474 5.209 ( 0.000 -1.684 0.770) 1.852 5.241 ( 0.000 -1.820 -2.539) 3.124 5.293 ( 0.000 -8.639 -5.411) 10.193 5.435 ( 0.000 2.242 1.021) 2.463 5.537 ( 0.000 -10.838 0.105) 10.839 5.595 ( 0.000 13.303 1.278) 13.364 5.833 ( 0.000 -10.146 -1.215) 10.218 5.918 ( 0.000 11.607 -10.413) 15.593 5.991 ( 0.000 13.861 -5.953) 15.085 6.010 ( 0.000 -0.622 -6.835) 6.863 6.196 ( 0.000 -6.741 -2.843) 7.316 6.295 ( 0.000 6.600 5.316) 8.474 6.406 ( 0.000 3.921 3.451) 5.224 6.443 ( 0.000 7.485 4.167) 8.567 6.468 ( 0.000 -6.489 5.496) 8.504 6.493 ( 0.000 5.183 1.001) 5.279 6.523 ( 0.000 -7.517 -2.682) 7.981 6.604 ( 0.000 -9.129 -2.613) 9.496 6.700 ( 0.000 -12.430 0.203) 12.431 6.808 ( 0.000 4.839 -0.657) 4.883 6.911 ( 0.000 -4.277 -6.332) 7.641 6.989 ( 0.000 6.345 3.973) 7.486 7.044 ( 0.000 4.902 -5.111) 7.082 7.077 ( 0.000 0.145 -1.544) 1.551 7.159 ( 0.000 -0.729 -6.222) 6.264 7.196 ( 0.000 6.275 -2.904) 6.914 7.232 ( 0.000 1.427 1.780) 2.281 7.365 ( 0.000 -1.823 -3.832) 4.244 7.472 ( 0.000 -15.543 1.893) 15.658 7.627 ( 0.000 6.374 7.867) 10.125 7.800 ( 0.000 -8.903 11.902) 14.864 7.956 ( 0.000 0.794 0.737) 1.083 8.039 ( 0.000 -8.741 6.294) 10.771 8.220 ( 0.000 -2.904 0.971) 3.062 8.228 ( 0.000 -3.439 2.608) 4.316 8.472 ( 0.000 2.976 -2.408) 3.828 8.559 ( 0.000 -6.616 -0.758) 6.660 9.201 ( 0.000 4.209 -1.365) 4.425 9.240 ( 0.000 1.041 0.253) 1.071 9.283 ( 0.000 5.287 1.183) 5.418 9.338 ( 0.000 -0.411 0.383) 0.562 9.390 ( 0.000 1.634 4.128) 4.439 9.398 ( 0.000 0.914 2.635) 2.789 9.933 ( 0.000 2.864 3.882) 4.825 9.997 ( 0.000 -3.842 3.824) 5.421 10.000 ( 0.000 3.704 3.281) 4.949 10.065 ( 0.000 -3.466 4.572) 5.737 10.593 ( 0.000 11.438 2.182) 11.644 10.730 ( 0.000 4.655 1.273) 4.826 10.775 ( 0.000 0.740 3.159) 3.244 10.792 ( 0.000 -8.671 0.414) 8.681 12.140 ( 0.000 9.624 -5.123) 10.903 12.251 ( 0.000 -1.200 -5.920) 6.040 12.546 ( 0.000 5.063 0.527) 5.090 12.579 ( 0.000 0.036 -3.824) 3.824 12.663 ( 0.000 -6.234 -2.804) 6.835 12.687 ( 0.000 -7.498 3.888) 8.446 13.273 ( 0.000 14.945 -32.619) 35.880 13.342 ( 0.000 1.048 3.336) 3.497 13.371 ( 0.000 -1.759 4.667) 4.988 13.422 ( 0.000 -1.837 -18.926) 19.015 14.500 ( 0.000 -1.305 5.055) 5.221 14.545 ( 0.000 -6.979 12.066) 13.939 19.509 ( 0.000 0.949 3.174) 3.313 19.529 ( 0.000 -1.013 2.855) 3.030 19.813 ( 0.000 1.367 3.949) 4.179 19.855 ( 0.000 -2.506 2.686) 3.674 20.608 ( 0.000 3.924 -1.705) 4.279 20.672 ( 0.000 -2.552 -2.001) 3.243 21.184 ( 0.000 6.592 -17.554) 18.751 21.228 ( 0.000 0.616 -10.430) 10.448 21.575 ( 0.000 3.095 3.977) 5.040 21.620 ( 0.000 -1.521 3.431) 3.753 21.743 ( 0.000 1.866 3.651) 4.101 21.808 ( 0.000 -4.446 6.159) 7.597 21.973 ( 0.000 7.668 -1.870) 7.893 22.142 ( 0.000 -7.965 -3.363) 8.646 22.171 ( 0.000 2.065 4.206) 4.686 22.262 ( 0.000 -7.015 0.831) 7.064 ======================= Grid point 36 (17/45) ======================= q-point: ( 0.25 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 8.882 9.558 9.918) 16.390 1.170 ( -2.478 7.509 6.115) 9.996 1.327 ( -3.913 11.827 3.203) 12.863 1.470 ( 4.733 8.393 10.552) 14.290 1.650 ( -0.616 6.059 -2.292) 6.507 1.886 ( -0.418 -7.847 1.062) 7.930 1.950 ( -1.620 -4.387 6.683) 8.157 2.052 ( -10.761 11.555 5.498) 16.720 2.140 ( 1.536 -12.668 3.237) 13.165 2.182 ( -7.620 -7.142 4.441) 11.348 2.282 ( -5.874 4.253 2.293) 7.606 2.499 ( -5.005 -0.657 2.683) 5.717 2.595 ( -2.841 10.522 4.782) 11.902 2.683 ( -2.833 1.107 -0.843) 3.156 2.851 ( 4.740 -4.563 0.766) 6.624 2.869 ( 3.777 4.745 4.030) 7.281 2.909 ( 9.198 0.167 3.368) 9.797 2.987 ( -6.110 -10.538 -0.325) 12.186 3.165 ( 6.523 11.943 12.415) 18.420 3.328 ( -1.074 2.436 5.567) 6.171 3.347 ( -5.659 3.034 -0.433) 6.435 3.428 ( 1.212 0.074 -0.158) 1.224 3.525 ( 0.916 17.114 4.261) 17.661 3.672 ( 3.209 3.118 3.382) 5.608 3.737 ( -5.071 1.534 -0.933) 5.379 3.858 ( 12.206 -13.004 -2.065) 17.954 3.949 ( 7.182 1.662 -2.048) 7.651 4.024 ( 8.225 5.072 3.424) 10.252 4.153 ( 2.886 -12.887 -0.991) 13.244 4.329 ( 0.271 -12.166 1.194) 12.228 4.349 ( 0.036 -2.225 -1.803) 2.865 4.380 ( -0.569 0.331 -0.866) 1.088 4.469 ( 1.208 2.306 3.458) 4.329 4.546 ( -3.354 -3.340 2.509) 5.357 4.661 ( 6.616 1.460 -9.756) 11.878 4.714 ( 3.176 -3.530 -5.775) 7.476 4.844 ( 4.529 3.556 -2.725) 6.370 4.970 ( 2.900 -3.786 -2.447) 5.360 5.020 ( -4.705 2.036 -1.937) 5.481 5.090 ( -5.036 -2.017 -5.261) 7.557 5.157 ( 0.051 1.034 1.091) 1.504 5.191 ( 1.593 -3.749 7.225) 8.294 5.244 ( 1.445 -0.704 -1.317) 2.078 5.305 ( 0.542 -4.063 -5.315) 6.712 5.413 ( 0.145 -0.723 0.802) 1.090 5.463 ( -3.012 -5.096 -1.979) 6.242 5.561 ( -2.640 2.866 -1.743) 4.269 5.724 ( -8.998 -9.464 -0.591) 13.073 5.940 ( 2.043 12.481 -10.530) 16.457 6.010 ( 0.461 11.428 -4.290) 12.216 6.079 ( 4.294 1.160 -9.255) 10.268 6.205 ( 0.306 -3.748 -1.453) 4.031 6.293 ( 0.095 5.064 4.664) 6.886 6.357 ( -2.444 2.343 3.352) 4.765 6.403 ( -4.232 -0.632 6.360) 7.665 6.445 ( -0.650 3.235 1.626) 3.679 6.476 ( -2.225 -6.201 -1.368) 6.728 6.490 ( -1.152 2.150 0.283) 2.456 6.605 ( 0.077 -9.579 -2.349) 9.863 6.668 ( -2.371 -10.643 -0.879) 10.939 6.826 ( 1.824 5.944 -0.687) 6.256 6.924 ( 0.751 -0.770 -5.543) 5.647 7.013 ( -3.701 0.585 -2.969) 4.780 7.047 ( 2.852 5.819 3.338) 7.290 7.065 ( -0.880 0.204 -2.166) 2.347 7.103 ( -2.150 4.527 -3.751) 6.259 7.170 ( -0.749 1.445 -0.312) 1.657 7.220 ( -1.672 1.306 1.658) 2.693 7.385 ( 1.540 -1.027 -3.479) 3.940 7.463 ( -0.836 -9.541 6.140) 11.376 7.535 ( -2.710 -1.770 2.425) 4.044 7.675 ( -5.872 -10.230 12.493) 17.182 8.112 ( 4.227 -2.001 1.583) 4.937 8.126 ( 4.027 -2.313 -1.387) 4.846 8.211 ( -1.296 -1.350 1.614) 2.471 8.253 ( 0.125 -4.522 3.061) 5.462 8.607 ( 15.169 1.982 -0.009) 15.298 8.679 ( 10.949 -5.708 0.132) 12.348 9.125 ( -5.519 2.859 -0.036) 6.215 9.154 ( -5.794 0.219 1.169) 5.915 9.299 ( 0.748 5.708 1.429) 5.931 9.355 ( 0.873 0.182 1.424) 1.680 9.403 ( -0.371 1.814 1.734) 2.537 9.416 ( -0.647 -0.091 -0.390) 0.761 9.942 ( 0.940 2.707 3.748) 4.718 9.990 ( -0.729 2.685 3.196) 4.237 10.003 ( 0.466 -2.793 4.214) 5.077 10.052 ( -1.089 -3.352 4.656) 5.840 10.628 ( 2.991 12.242 2.311) 12.812 10.727 ( 0.095 9.184 2.380) 9.487 10.839 ( 3.752 -9.073 0.490) 9.830 10.860 ( 5.060 -4.588 1.524) 6.998 12.135 ( 0.248 8.886 -3.454) 9.536 12.222 ( -1.943 0.081 -4.812) 5.190 12.402 ( -10.339 2.870 1.453) 10.828 12.471 ( -14.408 -2.425 2.249) 14.783 12.665 ( 5.687 -0.441 -5.020) 7.598 12.717 ( 6.482 -4.171 -6.742) 10.241 12.985 ( -10.122 11.098 -15.011) 21.236 13.153 ( -9.831 -6.238 -10.307) 15.550 13.730 ( 18.889 5.289 -3.236) 19.881 13.809 ( 19.442 -1.980 -4.970) 20.164 14.414 ( -8.288 -2.485 4.875) 9.931 14.441 ( -8.364 -5.294 8.403) 12.984 19.557 ( 4.081 1.638 3.104) 5.383 19.598 ( 5.467 -2.508 2.245) 6.420 19.769 ( -3.723 1.834 3.655) 5.531 19.824 ( -2.984 -3.444 2.504) 5.200 20.655 ( 4.527 5.771 -2.360) 7.705 20.743 ( 6.085 -3.269 -2.795) 7.452 21.043 ( -10.756 7.992 -11.665) 17.766 21.123 ( -8.488 -1.325 -8.109) 11.813 21.616 ( 2.910 3.564 3.618) 5.853 21.651 ( 2.012 0.048 3.167) 3.752 21.732 ( -0.870 0.934 3.222) 3.466 21.779 ( -2.350 -3.458 6.022) 7.331 21.982 ( 0.834 8.247 -1.496) 8.423 22.071 ( -3.793 7.847 1.480) 8.841 22.193 ( 1.370 -10.909 -2.354) 11.244 22.264 ( -0.801 -10.131 -0.054) 10.163 ======================= Grid point 37 (18/45) ======================= q-point: (-0.50 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -5.278 12.679 4.942) 14.596 1.208 ( 5.278 12.679 4.942) 14.596 1.383 ( -11.249 -4.037 3.851) 12.557 1.383 ( 11.249 -4.037 3.851) 12.557 1.781 ( -10.134 15.737 9.647) 21.058 1.781 ( 10.134 15.737 9.647) 21.058 1.918 ( -2.087 -2.530 6.012) 6.848 1.918 ( 2.087 -2.530 6.012) 6.848 2.093 ( -6.144 2.233 4.156) 7.746 2.093 ( 6.144 2.233 4.156) 7.746 2.348 ( -8.899 -15.970 3.760) 18.665 2.348 ( 8.899 -15.970 3.760) 18.665 2.590 ( -2.931 10.002 -0.337) 10.428 2.590 ( 2.931 10.002 -0.337) 10.428 2.866 ( -3.328 -13.537 -2.715) 14.202 2.866 ( 3.328 -13.537 -2.715) 14.202 3.095 ( -5.921 5.735 0.939) 8.297 3.095 ( 5.921 5.735 0.939) 8.297 3.163 ( -6.464 -0.671 2.752) 7.057 3.163 ( 6.464 -0.671 2.752) 7.057 3.405 ( -7.944 17.768 7.977) 21.034 3.405 ( 7.944 17.768 7.977) 21.034 3.575 ( -8.625 0.482 2.350) 8.953 3.575 ( 8.625 0.482 2.350) 8.953 3.884 ( -7.256 4.095 2.078) 8.587 3.884 ( 7.256 4.095 2.078) 8.587 4.126 ( -5.304 -5.305 -4.715) 8.860 4.126 ( 5.304 -5.305 -4.715) 8.860 4.317 ( -6.439 -2.079 1.246) 6.880 4.317 ( 6.439 -2.079 1.246) 6.880 4.352 ( -4.692 0.140 -2.293) 5.225 4.352 ( 4.692 0.140 -2.293) 5.225 4.528 ( -5.899 -4.803 4.641) 8.911 4.528 ( 5.899 -4.803 4.641) 8.911 4.618 ( -4.014 -6.605 1.926) 7.966 4.618 ( 4.014 -6.605 1.926) 7.966 4.918 ( -6.171 3.772 -7.296) 10.274 4.918 ( 6.171 3.772 -7.296) 10.274 4.995 ( -1.029 -2.831 -1.227) 3.253 4.995 ( 1.029 -2.831 -1.227) 3.253 5.226 ( -3.108 1.306 -5.033) 6.058 5.226 ( 3.108 1.306 -5.033) 6.058 5.338 ( -1.686 -9.006 -3.090) 9.669 5.338 ( 1.686 -9.006 -3.090) 9.669 5.431 ( -7.774 2.527 -2.901) 8.674 5.431 ( 7.774 2.527 -2.901) 8.674 5.525 ( -5.019 -7.041 2.813) 9.093 5.525 ( 5.019 -7.041 2.813) 9.093 5.993 ( -2.305 14.461 -8.147) 16.757 5.993 ( 2.305 14.461 -8.147) 16.757 6.158 ( -3.738 -1.198 -5.362) 6.645 6.158 ( 3.738 -1.198 -5.362) 6.645 6.319 ( -2.508 1.568 4.492) 5.379 6.319 ( 2.508 1.568 4.492) 5.379 6.391 ( -3.843 -2.691 0.128) 4.693 6.391 ( 3.843 -2.691 0.128) 4.693 6.465 ( -1.157 1.506 2.037) 2.785 6.465 ( 1.157 1.506 2.037) 2.785 6.620 ( -1.599 -9.665 -1.924) 9.983 6.620 ( 1.599 -9.665 -1.924) 9.983 6.892 ( -3.841 6.204 -3.329) 8.020 6.892 ( 3.841 6.204 -3.329) 8.020 6.984 ( -2.288 -1.501 -0.566) 2.794 6.984 ( 2.288 -1.501 -0.566) 2.794 7.106 ( -0.816 6.611 0.429) 6.676 7.106 ( 0.816 6.611 0.429) 6.676 7.178 ( -1.750 -0.757 1.332) 2.326 7.178 ( 1.750 -0.757 1.332) 2.326 7.427 ( -2.232 0.253 -0.871) 2.409 7.427 ( 2.232 0.253 -0.871) 2.409 7.562 ( -4.141 -13.184 8.658) 16.307 7.562 ( 4.141 -13.184 8.658) 16.307 8.172 ( -2.039 -0.706 0.399) 2.194 8.172 ( 2.039 -0.706 0.399) 2.194 8.199 ( -3.553 -2.544 1.017) 4.486 8.199 ( 3.553 -2.544 1.017) 4.486 8.941 ( -9.180 0.273 0.091) 9.184 8.941 ( 9.180 0.273 0.091) 9.184 8.972 ( -10.505 -2.835 1.313) 10.959 8.972 ( 10.505 -2.835 1.313) 10.959 9.338 ( -3.359 4.801 0.399) 5.873 9.338 ( 3.359 4.801 0.399) 5.873 9.384 ( -1.769 0.227 0.739) 1.931 9.384 ( 1.769 0.227 0.739) 1.931 9.968 ( -1.243 2.781 3.396) 4.562 9.968 ( 1.243 2.781 3.396) 4.562 10.023 ( -1.357 -3.150 4.643) 5.773 10.023 ( 1.357 -3.150 4.643) 5.773 10.700 ( -2.858 12.764 2.629) 13.341 10.700 ( 2.858 12.764 2.629) 13.341 10.909 ( -1.299 -8.890 0.533) 9.000 10.909 ( 1.299 -8.890 0.533) 9.000 12.184 ( -3.695 6.701 -0.943) 7.710 12.184 ( 3.695 6.701 -0.943) 7.710 12.260 ( -1.879 -0.753 -1.061) 2.286 12.260 ( 1.879 -0.753 -1.061) 2.286 12.801 ( -7.021 5.173 -9.715) 13.055 12.801 ( 7.021 5.173 -9.715) 13.055 12.925 ( -10.754 -6.071 -9.030) 15.299 12.925 ( 10.754 -6.071 -9.030) 15.299 14.076 ( -6.811 7.211 2.253) 10.171 14.076 ( 6.811 7.211 2.253) 10.171 14.240 ( -4.978 -9.285 1.553) 10.649 14.240 ( 4.978 -9.285 1.553) 10.649 19.663 ( -4.956 2.574 3.073) 6.374 19.663 ( 4.956 2.574 3.073) 6.374 19.730 ( -5.263 -4.294 2.195) 7.138 19.730 ( 5.263 -4.294 2.195) 7.138 20.808 ( -9.389 8.324 -5.218) 13.590 20.808 ( 9.389 8.324 -5.218) 13.590 20.918 ( -9.339 -3.419 -4.851) 11.065 20.918 ( 9.339 -3.419 -4.851) 11.065 21.669 ( -1.279 3.745 4.439) 5.947 21.669 ( 1.279 3.745 4.439) 5.947 21.728 ( -1.524 -2.299 3.431) 4.403 21.728 ( 1.524 -2.299 3.431) 4.403 22.011 ( -1.878 9.418 -0.328) 9.609 22.011 ( 1.878 9.418 -0.328) 9.609 22.230 ( -1.922 -12.252 -1.875) 12.543 22.230 ( 1.922 -12.252 -1.875) 12.543 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.000 0.000 13.880) 13.880 1.093 ( 0.000 0.000 -1.814) 1.814 1.123 ( 0.000 0.000 27.328) 27.328 1.337 ( 0.000 0.000 27.142) 27.142 1.700 ( 0.000 0.000 12.029) 12.029 1.938 ( 0.000 0.000 -1.036) 1.036 2.080 ( 0.000 0.000 -6.299) 6.299 2.163 ( 0.000 0.000 -2.754) 2.754 2.250 ( 0.000 0.000 30.072) 30.072 2.532 ( 0.000 0.000 9.126) 9.126 2.533 ( 0.000 0.000 5.832) 5.832 2.535 ( 0.000 0.000 -3.679) 3.679 2.626 ( 0.000 0.000 20.198) 20.198 2.781 ( 0.000 0.000 9.157) 9.157 2.898 ( 0.000 0.000 -3.021) 3.021 2.921 ( 0.000 0.000 -1.608) 1.608 2.941 ( 0.000 0.000 -11.347) 11.347 2.991 ( 0.000 0.000 8.086) 8.086 3.089 ( 0.000 0.000 10.446) 10.446 3.270 ( 0.000 0.000 -4.115) 4.115 3.436 ( 0.000 0.000 20.456) 20.456 3.496 ( 0.000 0.000 10.165) 10.165 3.628 ( 0.000 0.000 -13.079) 13.079 3.793 ( 0.000 0.000 0.017) 0.017 3.822 ( 0.000 0.000 8.507) 8.507 3.895 ( 0.000 0.000 13.129) 13.129 3.942 ( 0.000 0.000 -12.813) 12.813 4.001 ( 0.000 0.000 -10.460) 10.460 4.006 ( 0.000 0.000 -7.546) 7.546 4.024 ( 0.000 0.000 6.279) 6.279 4.114 ( 0.000 0.000 -10.115) 10.115 4.294 ( 0.000 0.000 -3.676) 3.676 4.329 ( 0.000 0.000 1.848) 1.848 4.391 ( 0.000 0.000 1.898) 1.898 4.404 ( 0.000 0.000 -6.554) 6.554 4.749 ( 0.000 0.000 0.897) 0.897 4.792 ( 0.000 0.000 -11.426) 11.426 4.932 ( 0.000 0.000 -2.456) 2.456 4.976 ( 0.000 0.000 -11.491) 11.491 5.039 ( 0.000 0.000 -9.638) 9.638 5.190 ( 0.000 0.000 -2.575) 2.575 5.253 ( 0.000 0.000 -5.207) 5.207 5.332 ( 0.000 0.000 -6.450) 6.450 5.336 ( 0.000 0.000 -2.072) 2.072 5.432 ( 0.000 0.000 2.232) 2.232 5.492 ( 0.000 0.000 15.262) 15.262 5.776 ( 0.000 0.000 -12.611) 12.611 5.863 ( 0.000 0.000 19.187) 19.187 5.923 ( 0.000 0.000 -0.913) 0.913 5.965 ( 0.000 0.000 -5.659) 5.659 6.118 ( 0.000 0.000 11.905) 11.905 6.135 ( 0.000 0.000 -7.753) 7.753 6.152 ( 0.000 0.000 -0.170) 0.170 6.376 ( 0.000 0.000 1.000) 1.000 6.406 ( 0.000 0.000 -6.656) 6.656 6.499 ( 0.000 0.000 -7.155) 7.155 6.531 ( 0.000 0.000 2.003) 2.003 6.564 ( 0.000 0.000 -1.183) 1.183 6.605 ( 0.000 0.000 1.123) 1.123 6.717 ( 0.000 0.000 -2.430) 2.430 6.775 ( 0.000 0.000 6.425) 6.425 6.808 ( 0.000 0.000 2.123) 2.123 6.845 ( 0.000 0.000 2.066) 2.066 7.015 ( 0.000 0.000 -1.823) 1.823 7.025 ( 0.000 0.000 10.477) 10.477 7.078 ( 0.000 0.000 -12.053) 12.053 7.086 ( 0.000 0.000 -2.072) 2.072 7.126 ( 0.000 0.000 0.891) 0.891 7.425 ( 0.000 0.000 -8.308) 8.308 7.505 ( 0.000 0.000 -8.632) 8.632 8.009 ( 0.000 0.000 -4.305) 4.305 8.013 ( 0.000 0.000 1.482) 1.482 8.048 ( 0.000 0.000 -6.473) 6.473 8.086 ( 0.000 0.000 -6.245) 6.245 8.528 ( 0.000 0.000 2.835) 2.835 8.559 ( 0.000 0.000 13.705) 13.705 8.920 ( 0.000 0.000 -1.398) 1.398 9.024 ( 0.000 0.000 -1.995) 1.995 9.051 ( 0.000 0.000 1.347) 1.347 9.097 ( 0.000 0.000 4.321) 4.321 9.142 ( 0.000 0.000 4.250) 4.250 9.158 ( 0.000 0.000 2.484) 2.484 9.336 ( 0.000 0.000 -3.097) 3.097 9.398 ( 0.000 0.000 2.952) 2.952 9.990 ( 0.000 0.000 7.970) 7.970 10.016 ( 0.000 0.000 9.107) 9.107 10.254 ( 0.000 0.000 4.125) 4.125 10.310 ( 0.000 0.000 8.365) 8.365 10.320 ( 0.000 0.000 7.913) 7.913 10.583 ( 0.000 0.000 -0.515) 0.515 10.915 ( 0.000 0.000 -3.583) 3.583 10.938 ( 0.000 0.000 -1.040) 1.040 11.691 ( 0.000 0.000 -0.663) 0.663 11.769 ( 0.000 0.000 -2.800) 2.800 12.123 ( 0.000 0.000 -2.798) 2.798 12.409 ( 0.000 0.000 -5.004) 5.004 12.497 ( 0.000 0.000 -9.686) 9.686 12.783 ( 0.000 0.000 -1.410) 1.410 12.970 ( 0.000 0.000 2.702) 2.702 13.098 ( 0.000 0.000 -16.564) 16.564 13.403 ( 0.000 0.000 4.265) 4.265 13.562 ( 0.000 0.000 6.184) 6.184 14.583 ( 0.000 0.000 0.287) 0.287 14.976 ( 0.000 0.000 -7.363) 7.363 19.585 ( 0.000 0.000 5.321) 5.321 19.620 ( 0.000 0.000 3.969) 3.969 19.959 ( 0.000 0.000 1.898) 1.898 20.007 ( 0.000 0.000 -1.647) 1.647 20.423 ( 0.000 0.000 1.396) 1.396 20.483 ( 0.000 0.000 -0.421) 0.421 20.666 ( 0.000 0.000 -3.235) 3.235 21.025 ( 0.000 0.000 -9.383) 9.383 21.607 ( 0.000 0.000 5.876) 5.876 21.721 ( 0.000 0.000 4.568) 4.568 21.729 ( 0.000 0.000 0.711) 0.711 21.852 ( 0.000 0.000 1.317) 1.317 21.888 ( 0.000 0.000 2.080) 2.080 22.235 ( 0.000 0.000 -2.039) 2.039 22.394 ( 0.000 0.000 -5.834) 5.834 22.399 ( 0.000 0.000 -2.982) 2.982 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 1.681 0.000 10.842) 10.972 1.035 ( -4.127 0.000 2.000) 4.586 1.250 ( 11.084 0.000 24.393) 26.793 1.358 ( 1.405 0.000 23.560) 23.602 1.593 ( -8.082 0.000 11.545) 14.093 1.813 ( -9.829 0.000 4.746) 10.915 2.102 ( 2.382 0.000 -3.304) 4.073 2.137 ( -1.623 0.000 -2.728) 3.175 2.271 ( -4.218 0.000 9.100) 10.030 2.408 ( -9.133 0.000 5.417) 10.618 2.531 ( 1.600 0.000 8.308) 8.460 2.565 ( 6.860 0.000 19.185) 20.375 2.691 ( 4.790 0.000 6.466) 8.047 2.775 ( 1.200 0.000 9.104) 9.183 2.780 ( -7.451 0.000 3.685) 8.313 2.958 ( 1.428 0.000 -6.621) 6.773 3.044 ( 7.214 0.000 -4.126) 8.310 3.135 ( 2.704 0.000 6.494) 7.034 3.145 ( 10.425 0.000 5.783) 11.921 3.251 ( -1.346 0.000 6.089) 6.236 3.373 ( -0.468 0.000 12.057) 12.066 3.519 ( 1.611 0.000 7.131) 7.311 3.682 ( -10.107 0.000 8.154) 12.986 3.737 ( 6.585 0.000 -13.396) 14.927 3.761 ( -5.226 0.000 3.445) 6.259 3.804 ( -7.614 0.000 -4.879) 9.043 3.905 ( -3.177 0.000 7.059) 7.741 3.940 ( 5.597 0.000 -0.090) 5.598 4.005 ( -2.881 0.000 -8.080) 8.578 4.131 ( 6.448 0.000 -8.664) 10.800 4.162 ( 4.727 0.000 3.394) 5.819 4.399 ( 8.974 0.000 -10.090) 13.503 4.403 ( 1.751 0.000 4.411) 4.746 4.521 ( 11.501 0.000 -1.971) 11.668 4.666 ( 11.488 0.000 -9.114) 14.664 4.679 ( -9.383 0.000 -6.717) 11.539 4.822 ( 9.899 0.000 -0.335) 9.905 4.891 ( -7.049 0.000 -6.680) 9.711 4.956 ( -1.652 0.000 -5.255) 5.509 4.958 ( -8.482 0.000 -9.369) 12.638 5.094 ( 3.146 0.000 -11.280) 11.711 5.117 ( -13.602 0.000 0.637) 13.617 5.297 ( -3.303 0.000 -7.167) 7.891 5.412 ( 4.277 0.000 0.305) 4.288 5.548 ( 14.481 0.000 -2.338) 14.668 5.556 ( 2.054 0.000 5.587) 5.953 5.787 ( -13.539 0.000 -9.998) 16.831 5.859 ( -0.257 0.000 10.025) 10.028 5.923 ( 7.133 0.000 -7.559) 10.393 5.940 ( 1.158 0.000 7.977) 8.060 6.078 ( -3.257 0.000 11.030) 11.501 6.144 ( -1.735 0.000 -1.912) 2.582 6.167 ( 2.721 0.000 -7.059) 7.565 6.271 ( -3.634 0.000 -1.751) 4.034 6.404 ( -5.892 0.000 -5.965) 8.384 6.449 ( 0.438 0.000 -2.658) 2.694 6.503 ( -7.572 0.000 -5.184) 9.177 6.585 ( -1.789 0.000 1.819) 2.551 6.610 ( 4.311 0.000 1.062) 4.440 6.660 ( -3.830 0.000 -2.138) 4.386 6.747 ( -0.409 0.000 1.702) 1.750 6.760 ( -1.339 0.000 4.982) 5.158 6.843 ( -0.194 0.000 1.945) 1.955 6.927 ( -5.195 0.000 3.301) 6.155 7.059 ( 1.460 0.000 5.017) 5.225 7.117 ( 6.033 0.000 0.091) 6.033 7.123 ( -0.668 0.000 2.254) 2.351 7.214 ( 5.860 0.000 -8.741) 10.523 7.373 ( -3.255 0.000 -6.609) 7.367 7.443 ( -4.780 0.000 -7.009) 8.483 8.017 ( 5.666 0.000 0.638) 5.702 8.019 ( 0.879 0.000 -4.526) 4.611 8.073 ( -1.107 0.000 -5.900) 6.003 8.284 ( 7.827 0.000 -0.814) 7.869 8.422 ( -4.723 0.000 2.512) 5.350 8.690 ( -2.443 0.000 3.423) 4.205 8.807 ( 4.650 0.000 9.572) 10.641 9.024 ( 6.425 0.000 -1.254) 6.547 9.061 ( 0.867 0.000 1.820) 2.016 9.105 ( 0.671 0.000 4.360) 4.411 9.125 ( -1.371 0.000 3.175) 3.458 9.149 ( -0.787 0.000 2.997) 3.098 9.318 ( -4.068 0.000 0.188) 4.072 9.421 ( -2.987 0.000 -5.838) 6.558 9.995 ( 0.401 0.000 8.156) 8.166 10.013 ( -0.272 0.000 8.969) 8.973 10.284 ( 2.877 0.000 5.420) 6.137 10.314 ( 0.318 0.000 8.291) 8.297 10.321 ( 0.070 0.000 8.018) 8.019 10.503 ( -5.509 0.000 5.050) 7.473 10.983 ( 5.569 0.000 -3.903) 6.800 11.074 ( 6.730 0.000 -6.987) 9.701 11.692 ( 0.227 0.000 -0.790) 0.822 11.742 ( -1.944 0.000 -2.144) 2.894 12.119 ( 0.489 0.000 -2.488) 2.535 12.340 ( -5.326 0.000 -3.238) 6.233 12.602 ( 8.717 0.000 -11.021) 14.051 12.717 ( -4.980 0.000 -4.116) 6.460 12.721 ( -11.660 0.000 -0.106) 11.661 13.021 ( -6.849 0.000 -15.744) 17.170 13.652 ( 18.417 0.000 3.215) 18.696 13.872 ( 18.086 0.000 5.154) 18.806 14.511 ( -6.008 0.000 -1.255) 6.137 14.798 ( -14.089 0.000 -2.681) 14.342 19.622 ( 3.297 0.000 5.145) 6.110 19.696 ( 5.286 0.000 2.827) 5.995 19.894 ( -4.089 0.000 1.287) 4.287 19.989 ( -2.528 0.000 -0.846) 2.665 20.424 ( 0.191 0.000 1.247) 1.262 20.460 ( -1.513 0.000 0.096) 1.516 20.730 ( 5.143 0.000 -4.304) 6.707 20.977 ( -4.224 0.000 -8.508) 9.499 21.623 ( 1.464 0.000 5.651) 5.837 21.708 ( -1.312 0.000 3.556) 3.791 21.753 ( 2.377 0.000 2.500) 3.450 21.852 ( -0.130 0.000 1.360) 1.366 21.887 ( -0.004 0.000 2.185) 2.185 22.063 ( -10.744 0.000 4.744) 11.745 22.385 ( 1.462 0.000 -6.036) 6.210 22.454 ( 0.410 0.000 -6.027) 6.041 ======================= Grid point 52 (21/45) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -4.040 0.000 6.446) 7.607 0.941 ( 4.040 0.000 6.446) 7.607 1.427 ( -5.862 0.000 16.261) 17.285 1.427 ( 5.862 0.000 16.261) 17.285 1.546 ( -14.409 0.000 16.022) 21.548 1.546 ( 14.409 0.000 16.022) 21.548 2.147 ( -3.640 0.000 -1.600) 3.976 2.147 ( 3.640 0.000 -1.600) 3.976 2.212 ( -7.785 0.000 1.645) 7.957 2.212 ( 7.785 0.000 1.645) 7.957 2.623 ( -6.355 0.000 7.598) 9.906 2.623 ( 6.355 0.000 7.598) 9.906 2.699 ( -3.431 0.000 7.667) 8.400 2.699 ( 3.431 0.000 7.667) 8.400 2.901 ( -6.757 0.000 6.736) 9.541 2.901 ( 6.757 0.000 6.736) 9.541 3.152 ( -1.860 0.000 -0.438) 1.911 3.152 ( 1.860 0.000 -0.438) 1.911 3.329 ( -5.088 0.000 9.013) 10.349 3.329 ( 5.088 0.000 9.013) 10.349 3.399 ( -13.219 0.000 9.120) 16.060 3.399 ( 13.219 0.000 9.120) 16.060 3.604 ( -6.799 0.000 0.971) 6.868 3.604 ( 6.799 0.000 0.971) 6.868 3.775 ( -5.383 0.000 2.250) 5.834 3.775 ( 5.383 0.000 2.250) 5.834 3.909 ( -5.869 0.000 -9.366) 11.053 3.909 ( 5.869 0.000 -9.366) 11.053 4.132 ( -7.935 0.000 4.747) 9.246 4.132 ( 7.935 0.000 4.747) 9.246 4.356 ( -12.385 0.000 -10.521) 16.251 4.356 ( 12.385 0.000 -10.521) 16.251 4.547 ( -13.994 0.000 -1.408) 14.064 4.547 ( 13.994 0.000 -1.408) 14.064 4.689 ( -10.661 0.000 -3.904) 11.353 4.689 ( 10.661 0.000 -3.904) 11.353 4.767 ( -9.767 0.000 -6.273) 11.609 4.767 ( 9.767 0.000 -6.273) 11.609 4.918 ( -5.885 0.000 0.643) 5.920 4.918 ( 5.885 0.000 0.643) 5.920 5.194 ( -5.424 0.000 -11.642) 12.843 5.194 ( 5.424 0.000 -11.642) 12.843 5.314 ( -23.053 0.000 -5.108) 23.612 5.314 ( 23.053 0.000 -5.108) 23.612 5.564 ( -6.032 0.000 -7.072) 9.295 5.564 ( 6.032 0.000 -7.072) 9.295 5.797 ( -7.128 0.000 1.838) 7.361 5.797 ( 7.128 0.000 1.838) 7.361 5.991 ( -3.897 0.000 12.543) 13.134 5.991 ( 3.897 0.000 12.543) 13.134 6.058 ( -5.100 0.000 -5.239) 7.311 6.058 ( 5.100 0.000 -5.239) 7.311 6.264 ( -6.190 0.000 -7.143) 9.452 6.264 ( 6.190 0.000 -7.143) 9.452 6.320 ( -7.093 0.000 -3.597) 7.953 6.320 ( 7.093 0.000 -3.597) 7.953 6.482 ( -3.119 0.000 -0.928) 3.254 6.482 ( 3.119 0.000 -0.928) 3.254 6.705 ( -3.981 0.000 2.408) 4.653 6.705 ( 3.981 0.000 2.408) 4.653 6.709 ( -3.140 0.000 2.742) 4.169 6.709 ( 3.140 0.000 2.742) 4.169 6.848 ( -1.352 0.000 3.173) 3.449 6.848 ( 1.352 0.000 3.173) 3.449 7.095 ( -1.694 0.000 3.923) 4.274 7.095 ( 1.694 0.000 3.923) 4.274 7.264 ( -5.795 0.000 -2.220) 6.206 7.264 ( 5.795 0.000 -2.220) 6.206 7.334 ( -4.202 0.000 -7.889) 8.939 7.334 ( 4.202 0.000 -7.889) 8.939 8.044 ( -1.368 0.000 -5.148) 5.326 8.044 ( 1.368 0.000 -5.148) 5.326 8.195 ( -9.170 0.000 2.770) 9.579 8.195 ( 9.170 0.000 2.770) 9.579 8.496 ( -7.554 0.000 4.036) 8.564 8.496 ( 7.554 0.000 4.036) 8.564 9.088 ( -1.584 0.000 2.883) 3.289 9.088 ( 1.584 0.000 2.883) 3.289 9.128 ( -1.087 0.000 3.268) 3.444 9.128 ( 1.087 0.000 3.268) 3.444 9.156 ( -12.847 0.000 0.005) 12.847 9.156 ( 12.847 0.000 0.005) 12.847 9.213 ( -11.337 0.000 -2.677) 11.649 9.213 ( 11.337 0.000 -2.677) 11.649 10.005 ( -0.472 0.000 8.586) 8.599 10.005 ( 0.472 0.000 8.586) 8.599 10.320 ( -0.181 0.000 8.169) 8.171 10.320 ( 0.181 0.000 8.169) 8.171 10.378 ( -5.507 0.000 7.170) 9.040 10.378 ( 5.507 0.000 7.170) 9.040 11.102 ( -3.745 0.000 -6.034) 7.102 11.102 ( 3.745 0.000 -6.034) 7.102 11.706 ( -1.155 0.000 -1.244) 1.697 11.706 ( 1.155 0.000 -1.244) 1.697 12.192 ( -6.570 0.000 -1.105) 6.663 12.192 ( 6.570 0.000 -1.105) 6.663 12.632 ( -2.444 0.000 -5.942) 6.425 12.632 ( 2.444 0.000 -5.942) 6.425 12.823 ( -10.609 0.000 -13.598) 17.247 12.823 ( 10.609 0.000 -13.598) 17.247 14.017 ( -10.133 0.000 4.017) 10.900 14.017 ( 10.133 0.000 4.017) 10.900 14.494 ( -10.112 0.000 -1.106) 10.173 14.494 ( 10.112 0.000 -1.106) 10.173 19.712 ( -4.114 0.000 4.784) 6.310 19.712 ( 4.114 0.000 4.784) 6.310 19.901 ( -4.745 0.000 -0.885) 4.827 19.901 ( 4.745 0.000 -0.885) 4.827 20.434 ( -0.783 0.000 0.800) 1.120 20.434 ( 0.783 0.000 0.800) 1.120 20.859 ( -6.186 0.000 -6.448) 8.936 20.859 ( 6.186 0.000 -6.448) 8.936 21.667 ( -2.307 0.000 4.598) 5.144 21.667 ( 2.307 0.000 4.598) 5.144 21.824 ( -3.336 0.000 2.734) 4.313 21.824 ( 3.336 0.000 2.734) 4.313 21.903 ( -2.731 0.000 4.049) 4.884 21.903 ( 2.731 0.000 4.049) 4.884 22.428 ( -2.105 0.000 -6.331) 6.672 22.428 ( 2.105 0.000 -6.331) 6.672 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.000 16.085 8.070) 17.996 1.122 ( 0.000 5.216 10.102) 11.369 1.223 ( 0.000 8.162 12.072) 14.573 1.465 ( 0.000 10.958 26.470) 28.649 1.811 ( 0.000 6.675 5.641) 8.739 1.860 ( 0.000 -3.602 -2.475) 4.370 2.026 ( 0.000 -6.403 -2.618) 6.918 2.226 ( 0.000 6.422 -4.516) 7.851 2.359 ( 0.000 2.946 6.792) 7.404 2.431 ( 0.000 -11.467 15.332) 19.146 2.509 ( 0.000 -1.130 -0.674) 1.316 2.591 ( 0.000 -3.731 2.867) 4.706 2.613 ( 0.000 9.370 20.457) 22.501 2.743 ( 0.000 -3.702 4.142) 5.555 2.817 ( 0.000 7.692 8.812) 11.697 2.915 ( 0.000 1.038 -6.674) 6.754 2.954 ( 0.000 -15.063 0.650) 15.077 3.128 ( 0.000 10.468 6.426) 12.283 3.184 ( 0.000 9.127 6.741) 11.346 3.189 ( 0.000 5.888 1.701) 6.129 3.449 ( 0.000 -4.042 7.546) 8.561 3.506 ( 0.000 8.352 17.929) 19.779 3.639 ( 0.000 -14.853 5.778) 15.938 3.699 ( 0.000 -5.961 -2.584) 6.497 3.729 ( 0.000 -0.957 -7.665) 7.725 3.867 ( 0.000 0.452 3.673) 3.701 3.920 ( 0.000 -8.689 -1.570) 8.830 4.006 ( 0.000 0.797 7.121) 7.165 4.008 ( 0.000 4.199 -9.977) 10.825 4.119 ( 0.000 8.911 -5.896) 10.685 4.208 ( 0.000 5.858 -4.106) 7.154 4.283 ( 0.000 1.429 -7.752) 7.883 4.328 ( 0.000 0.563 -4.197) 4.234 4.413 ( 0.000 6.083 3.582) 7.060 4.539 ( 0.000 8.320 -6.481) 10.546 4.704 ( 0.000 -3.676 1.098) 3.837 4.777 ( 0.000 -4.230 -3.743) 5.648 4.983 ( 0.000 5.653 -7.106) 9.081 5.068 ( 0.000 0.883 -8.469) 8.514 5.101 ( 0.000 5.227 -4.392) 6.827 5.188 ( 0.000 -4.878 -11.790) 12.759 5.192 ( 0.000 0.702 -2.082) 2.197 5.298 ( 0.000 -3.688 -4.067) 5.491 5.305 ( 0.000 0.394 2.418) 2.450 5.432 ( 0.000 -3.818 5.734) 6.889 5.542 ( 0.000 5.035 13.685) 14.582 5.703 ( 0.000 -7.466 -8.159) 11.059 5.775 ( 0.000 -5.259 -4.985) 7.246 5.776 ( 0.000 -3.536 6.813) 7.676 5.845 ( 0.000 -16.284 7.607) 17.973 6.031 ( 0.000 0.604 0.240) 0.650 6.221 ( 0.000 2.725 -7.397) 7.883 6.235 ( 0.000 2.185 -0.172) 2.192 6.397 ( 0.000 -2.255 -7.630) 7.957 6.416 ( 0.000 1.442 0.109) 1.446 6.491 ( 0.000 0.835 6.047) 6.104 6.555 ( 0.000 4.724 -7.775) 9.098 6.558 ( 0.000 1.370 6.049) 6.202 6.634 ( 0.000 -4.857 -4.317) 6.498 6.689 ( 0.000 4.001 -2.400) 4.665 6.733 ( 0.000 -4.351 0.460) 4.375 6.876 ( 0.000 9.968 -0.103) 9.968 6.901 ( 0.000 -0.353 0.567) 0.668 6.954 ( 0.000 -0.085 0.942) 0.945 6.994 ( 0.000 -0.882 -1.705) 1.920 7.129 ( 0.000 -0.224 -1.067) 1.090 7.154 ( 0.000 3.090 2.284) 3.843 7.235 ( 0.000 7.873 -0.921) 7.927 7.296 ( 0.000 -10.123 -4.917) 11.254 7.523 ( 0.000 4.061 -5.829) 7.105 7.792 ( 0.000 -13.832 -3.989) 14.396 8.002 ( 0.000 -0.924 1.802) 2.025 8.038 ( 0.000 -1.304 0.050) 1.305 8.231 ( 0.000 5.928 -6.071) 8.486 8.375 ( 0.000 -10.859 1.450) 10.956 8.437 ( 0.000 -9.981 10.794) 14.701 8.706 ( 0.000 -24.737 1.516) 24.783 8.738 ( 0.000 -12.037 -0.449) 12.045 9.121 ( 0.000 1.327 2.092) 2.477 9.172 ( 0.000 7.178 1.204) 7.279 9.200 ( 0.000 4.874 2.926) 5.685 9.276 ( 0.000 4.580 -1.714) 4.890 9.363 ( 0.000 4.283 -0.266) 4.291 9.424 ( 0.000 2.481 3.287) 4.118 10.013 ( 0.000 2.326 8.820) 9.121 10.049 ( 0.000 3.110 8.908) 9.435 10.201 ( 0.000 -3.007 8.260) 8.790 10.289 ( 0.000 -2.726 8.431) 8.861 10.455 ( 0.000 10.030 5.633) 11.503 10.637 ( 0.000 5.223 0.103) 5.224 10.871 ( 0.000 -1.999 5.983) 6.308 10.889 ( 0.000 -2.647 -1.962) 3.295 11.851 ( 0.000 7.896 -4.757) 9.218 12.110 ( 0.000 30.050 -18.736) 35.412 12.136 ( 0.000 0.934 -3.727) 3.842 12.447 ( 0.000 4.490 -4.508) 6.363 12.483 ( 0.000 -1.089 -8.531) 8.600 12.741 ( 0.000 -4.086 -1.016) 4.211 12.893 ( 0.000 -6.687 0.980) 6.758 13.102 ( 0.000 -1.241 -16.984) 17.030 13.407 ( 0.000 0.510 4.475) 4.504 13.536 ( 0.000 -2.467 6.036) 6.521 14.569 ( 0.000 -0.963 0.871) 1.298 14.859 ( 0.000 -10.036 -2.719) 10.398 19.585 ( 0.000 0.074 5.153) 5.153 19.615 ( 0.000 -0.500 4.052) 4.082 19.925 ( 0.000 -4.293 2.566) 5.001 19.944 ( 0.000 -1.444 2.035) 2.495 20.510 ( 0.000 2.712 -0.924) 2.866 20.636 ( 0.000 15.334 -7.453) 17.050 20.655 ( 0.000 -1.062 -3.116) 3.292 21.027 ( 0.000 -0.049 -9.946) 9.946 21.632 ( 0.000 2.408 6.258) 6.705 21.721 ( 0.000 -0.089 4.923) 4.923 21.746 ( 0.000 2.006 1.401) 2.446 21.873 ( 0.000 1.928 0.924) 2.138 21.899 ( 0.000 1.063 1.652) 1.964 22.199 ( 0.000 -3.827 -2.364) 4.498 22.313 ( 0.000 -7.114 -0.345) 7.123 22.343 ( 0.000 -4.705 -4.643) 6.610 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.713 13.841 7.619) 15.815 1.135 ( -1.725 9.333 1.009) 9.544 1.281 ( 7.983 4.443 20.710) 22.636 1.536 ( 5.249 14.172 22.548) 27.144 1.712 ( -7.905 3.288 5.380) 10.112 1.797 ( -4.931 4.763 2.906) 7.446 2.025 ( 0.021 -6.293 -1.500) 6.469 2.163 ( -3.882 1.670 2.705) 5.018 2.292 ( -8.225 2.045 3.572) 9.197 2.430 ( -0.142 -4.161 2.652) 4.936 2.458 ( -5.236 -1.658 6.891) 8.812 2.546 ( -0.577 1.011 13.844) 13.893 2.639 ( 4.217 -10.857 5.352) 12.818 2.752 ( 1.349 1.207 1.157) 2.148 2.835 ( 1.697 2.760 4.808) 5.798 2.959 ( 1.333 -2.442 -6.906) 7.446 3.022 ( 4.874 -6.973 8.729) 12.189 3.144 ( -0.698 5.773 6.226) 8.520 3.218 ( 6.918 10.224 5.586) 13.550 3.284 ( 4.855 6.177 6.705) 10.329 3.378 ( -4.660 0.685 11.935) 12.831 3.453 ( -1.093 -5.336 2.840) 6.142 3.590 ( -5.991 -4.246 11.602) 13.730 3.667 ( 0.969 -3.214 -1.988) 3.901 3.777 ( -4.613 -0.607 -0.795) 4.720 3.851 ( 4.271 0.112 0.946) 4.376 3.922 ( 0.829 -0.447 -1.294) 1.600 4.002 ( 1.852 6.469 -6.997) 9.708 4.098 ( 8.059 0.549 -0.277) 8.083 4.149 ( -2.851 7.225 -4.071) 8.769 4.209 ( 3.321 6.339 -3.982) 8.190 4.365 ( 2.881 0.075 0.541) 2.933 4.444 ( 7.803 1.301 -7.784) 11.098 4.519 ( 10.092 0.316 0.862) 10.134 4.616 ( -1.618 -0.114 -2.445) 2.935 4.758 ( 7.761 0.591 -6.869) 10.381 4.837 ( 2.553 2.900 -5.094) 6.394 4.921 ( -7.186 -0.601 -5.045) 8.801 4.973 ( -0.427 2.874 -6.243) 6.886 4.993 ( -10.429 -2.139 -6.473) 12.460 5.108 ( -7.305 3.053 -2.475) 8.295 5.172 ( 3.393 5.879 -8.799) 11.113 5.311 ( -2.404 0.623 0.362) 2.509 5.366 ( 1.103 -4.449 -5.949) 7.510 5.511 ( 8.227 -4.947 3.401) 10.185 5.521 ( 2.418 -2.654 3.068) 4.723 5.641 ( -2.457 -10.146 4.747) 11.468 5.737 ( -5.902 -5.873 2.695) 8.752 5.830 ( -0.296 -13.157 3.464) 13.608 5.896 ( 6.053 -2.715 -7.155) 9.757 5.976 ( -5.976 -2.143 2.666) 6.885 6.216 ( -4.055 2.266 0.922) 4.736 6.236 ( 2.496 3.099 -2.383) 4.638 6.333 ( -1.812 0.741 -7.993) 8.230 6.396 ( -0.715 -0.686 -1.031) 1.430 6.484 ( -2.740 4.946 -4.821) 7.431 6.511 ( -3.404 1.418 0.497) 3.721 6.542 ( -6.358 1.886 -5.558) 8.653 6.574 ( 1.548 -0.687 4.564) 4.868 6.663 ( -0.566 -5.446 3.385) 6.437 6.741 ( 2.601 3.892 -0.695) 4.732 6.857 ( -1.918 7.683 -2.237) 8.229 6.895 ( -0.987 1.442 0.029) 1.748 6.941 ( -1.505 0.074 1.013) 1.816 7.079 ( 2.245 -2.990 -2.803) 4.673 7.089 ( -0.296 2.340 5.455) 5.943 7.183 ( 1.956 4.546 3.944) 6.328 7.238 ( 0.877 -2.490 -6.072) 6.621 7.284 ( -0.313 -2.697 -2.485) 3.680 7.438 ( -5.170 1.024 -6.078) 8.045 7.861 ( 4.511 -12.289 -1.964) 13.237 7.984 ( -0.394 -5.147 2.224) 5.621 8.094 ( 3.470 2.824 -2.028) 4.912 8.304 ( -4.549 -6.727 2.701) 8.558 8.321 ( 3.000 -2.216 -1.668) 4.085 8.508 ( -6.334 -16.027 2.996) 17.492 8.685 ( 15.935 -7.675 5.712) 18.586 8.841 ( 6.562 -10.762 -0.350) 12.609 9.089 ( -2.854 0.837 1.708) 3.430 9.169 ( -0.083 3.190 3.040) 4.407 9.198 ( -0.280 5.626 1.910) 5.948 9.284 ( 0.514 5.997 -1.609) 6.230 9.353 ( -2.522 1.465 -2.757) 4.013 9.386 ( -4.345 2.012 0.930) 4.878 10.021 ( 0.634 2.485 8.875) 9.238 10.045 ( -0.311 3.023 8.893) 9.398 10.215 ( 1.340 -3.239 9.131) 9.781 10.280 ( -0.853 -3.130 8.918) 9.490 10.476 ( 1.996 10.814 5.630) 12.354 10.605 ( -2.393 8.661 3.776) 9.746 10.945 ( 4.538 -3.365 -1.788) 5.926 10.977 ( 6.211 -4.957 0.636) 7.973 11.849 ( 0.346 9.742 -4.340) 10.671 12.015 ( -6.578 20.891 -9.691) 23.951 12.150 ( 0.182 5.372 -5.953) 8.020 12.355 ( -6.008 1.780 -2.508) 6.749 12.579 ( 7.459 -2.074 -9.775) 12.469 12.674 ( -7.502 -4.303 -1.817) 8.837 12.699 ( -6.644 -2.005 -3.308) 7.688 12.985 ( -7.389 -3.933 -16.524) 18.523 13.667 ( 18.918 1.668 2.895) 19.211 13.858 ( 19.165 -1.607 4.164) 19.678 14.485 ( -7.351 -2.055 -0.407) 7.644 14.708 ( -12.391 -8.009 -0.227) 14.756 19.623 ( 3.386 0.228 4.947) 5.999 19.685 ( 5.356 -1.094 2.953) 6.213 19.859 ( -4.241 -2.360 2.904) 5.656 19.935 ( -2.206 -3.441 1.363) 4.309 20.508 ( 0.349 4.447 -0.982) 4.568 20.597 ( -2.837 12.967 -5.163) 14.242 20.720 ( 4.990 -1.029 -4.254) 6.638 20.973 ( -4.629 -0.560 -8.821) 9.978 21.654 ( 1.815 2.951 5.787) 6.745 21.725 ( -0.516 1.621 4.436) 4.751 21.758 ( 2.031 0.521 2.538) 3.292 21.873 ( -0.119 1.833 1.114) 2.148 21.898 ( -0.066 1.087 1.659) 1.984 22.052 ( -9.600 -0.515 3.874) 10.365 22.312 ( 1.442 -7.075 -4.798) 8.669 22.383 ( 0.224 -6.460 -4.631) 7.951 ======================= Grid point 57 (24/45) ======================= q-point: (-0.50 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -2.936 11.350 5.324) 12.875 1.068 ( 2.936 11.350 5.324) 12.875 1.509 ( -10.726 2.913 11.494) 15.988 1.509 ( 10.726 2.913 11.494) 15.988 1.664 ( -6.536 14.161 13.335) 20.521 1.664 ( 6.536 14.161 13.335) 20.521 2.059 ( -4.141 -5.387 1.311) 6.920 2.059 ( 4.141 -5.387 1.311) 6.920 2.261 ( -6.292 2.327 4.491) 8.073 2.261 ( 6.292 2.327 4.491) 8.073 2.510 ( -3.034 -5.109 7.005) 9.186 2.510 ( 3.034 -5.109 7.005) 9.186 2.732 ( -3.676 -4.597 4.037) 7.138 2.732 ( 3.676 -4.597 4.037) 7.138 2.916 ( -4.247 -2.098 -4.105) 6.268 2.916 ( 4.247 -2.098 -4.105) 6.268 3.123 ( -2.721 0.206 5.761) 6.375 3.123 ( 2.721 0.206 5.761) 6.375 3.320 ( -1.506 -1.691 11.010) 11.240 3.320 ( 1.506 -1.691 11.010) 11.240 3.386 ( -7.161 1.581 9.737) 12.190 3.386 ( 7.161 1.581 9.737) 12.190 3.589 ( -7.850 1.874 1.992) 8.312 3.589 ( 7.850 1.874 1.992) 8.312 3.805 ( -6.777 5.031 -0.091) 8.441 3.805 ( 6.777 5.031 -0.091) 8.441 3.998 ( -5.131 2.207 -3.331) 6.503 3.998 ( 5.131 2.207 -3.331) 6.503 4.182 ( -5.614 6.753 -1.755) 8.955 4.182 ( 5.614 6.753 -1.755) 8.955 4.335 ( -9.933 -1.339 -4.325) 10.916 4.335 ( 9.933 -1.339 -4.325) 10.916 4.560 ( -12.212 1.281 -3.644) 12.808 4.560 ( 12.212 1.281 -3.644) 12.808 4.703 ( -5.280 -0.641 -2.378) 5.826 4.703 ( 5.280 -0.641 -2.378) 5.826 4.778 ( -4.765 1.475 -3.239) 5.947 4.778 ( 4.765 1.475 -3.239) 5.947 4.971 ( -6.200 4.730 -3.422) 8.516 4.971 ( 6.200 4.730 -3.422) 8.516 5.177 ( -9.091 -2.361 -8.286) 12.525 5.177 ( 9.091 -2.361 -8.286) 12.525 5.346 ( -12.338 -1.047 -10.013) 15.924 5.346 ( 12.338 -1.047 -10.013) 15.924 5.495 ( -3.002 -1.538 0.521) 3.413 5.495 ( 3.002 -1.538 0.521) 3.413 5.713 ( -1.479 -8.755 5.096) 10.238 5.713 ( 1.479 -8.755 5.096) 10.238 5.817 ( -3.817 -11.574 5.196) 13.249 5.817 ( 3.817 -11.574 5.196) 13.249 6.053 ( -8.401 -0.864 -5.267) 9.954 6.053 ( 8.401 -0.864 -5.267) 9.954 6.323 ( -3.411 2.948 -0.459) 4.532 6.323 ( 3.411 2.948 -0.459) 4.532 6.418 ( -1.480 6.211 -8.062) 10.284 6.418 ( 1.480 6.211 -8.062) 10.284 6.452 ( -2.097 1.695 -0.044) 2.697 6.452 ( 2.097 1.695 -0.044) 2.697 6.625 ( -2.527 -4.687 4.983) 7.293 6.625 ( 2.527 -4.687 4.983) 7.293 6.805 ( -2.630 3.787 -2.596) 5.292 6.805 ( 2.630 3.787 -2.596) 5.292 6.892 ( -1.512 4.170 1.530) 4.692 6.892 ( 1.512 4.170 1.530) 4.692 7.103 ( -0.916 -0.491 3.949) 4.084 7.103 ( 0.916 -0.491 3.949) 4.084 7.228 ( -1.975 -2.301 -0.182) 3.038 7.228 ( 1.975 -2.301 -0.182) 3.038 7.329 ( -4.468 0.548 -6.948) 8.278 7.329 ( 4.468 0.548 -6.948) 8.278 7.948 ( -3.107 -9.207 -0.151) 9.719 7.948 ( 3.107 -9.207 -0.151) 9.719 8.196 ( -5.271 -0.553 0.347) 5.312 8.196 ( 5.271 -0.553 0.347) 5.312 8.377 ( -3.746 -9.671 3.849) 11.062 8.377 ( 3.746 -9.671 3.849) 11.062 8.980 ( -5.563 -4.964 0.610) 7.480 8.980 ( 5.563 -4.964 0.610) 7.480 9.099 ( -12.577 -6.461 0.211) 14.141 9.099 ( 12.577 -6.461 0.211) 14.141 9.207 ( -3.174 6.127 0.035) 6.900 9.207 ( 3.174 6.127 0.035) 6.900 9.312 ( -2.274 6.516 -0.231) 6.905 9.312 ( 2.274 6.516 -0.231) 6.905 10.035 ( -0.592 2.805 8.897) 9.347 10.035 ( 0.592 2.805 8.897) 9.347 10.252 ( -1.717 -3.580 9.698) 10.479 10.252 ( 1.717 -3.580 9.698) 10.479 10.538 ( -3.457 11.563 5.682) 13.340 10.538 ( 3.457 11.563 5.682) 13.340 11.031 ( -1.787 -5.122 -2.114) 5.822 11.031 ( 1.787 -5.122 -2.114) 5.822 11.890 ( -3.873 14.735 -4.942) 16.017 11.890 ( 3.873 14.735 -4.942) 16.017 12.204 ( -5.910 1.237 -1.528) 6.229 12.204 ( 5.910 1.237 -1.528) 6.229 12.608 ( -2.133 -1.981 -6.213) 6.861 12.608 ( 2.133 -1.981 -6.213) 6.861 12.792 ( -9.819 -3.281 -13.771) 17.229 12.792 ( 9.819 -3.281 -13.771) 17.229 14.041 ( -10.144 2.572 3.601) 11.067 14.041 ( 10.144 2.572 3.601) 11.067 14.424 ( -9.613 -6.658 -0.367) 11.699 14.424 ( 9.613 -6.658 -0.367) 11.699 19.715 ( -4.202 0.445 4.535) 6.199 19.715 ( 4.202 0.445 4.535) 6.199 19.851 ( -4.703 -3.933 0.899) 6.196 19.851 ( 4.703 -3.933 0.899) 6.196 20.537 ( -2.277 8.577 -2.179) 9.137 20.537 ( 2.277 8.577 -2.179) 9.137 20.848 ( -6.374 -1.221 -6.431) 9.137 20.848 ( 6.374 -1.221 -6.431) 9.137 21.697 ( -1.868 2.849 4.432) 5.590 21.697 ( 1.868 2.849 4.432) 5.590 21.836 ( -4.343 0.505 4.181) 6.049 21.836 ( 4.343 0.505 4.181) 6.049 21.908 ( -1.968 1.529 2.117) 3.270 21.908 ( 1.968 1.529 2.117) 3.270 22.356 ( -2.138 -7.050 -5.179) 9.005 22.356 ( 2.138 -7.050 -5.179) 9.005 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.000 12.475 10.365) 16.219 1.341 ( 0.000 9.939 7.657) 12.546 1.391 ( 0.000 7.565 4.517) 8.811 1.613 ( 0.000 -14.216 -0.760) 14.236 1.711 ( 0.000 12.586 16.016) 20.370 1.876 ( 0.000 -7.569 -0.485) 7.585 2.002 ( 0.000 2.595 -0.666) 2.680 2.220 ( 0.000 -18.596 7.994) 20.241 2.279 ( 0.000 7.030 8.811) 11.272 2.347 ( 0.000 3.711 -0.187) 3.716 2.426 ( 0.000 -0.489 4.502) 4.528 2.543 ( 0.000 -9.981 -0.861) 10.018 2.698 ( 0.000 1.306 3.237) 3.491 2.758 ( 0.000 0.165 7.341) 7.343 2.891 ( 0.000 6.841 2.354) 7.235 2.914 ( 0.000 5.083 -3.837) 6.369 3.075 ( 0.000 11.188 9.609) 14.748 3.244 ( 0.000 1.599 8.863) 9.006 3.252 ( 0.000 -1.264 6.084) 6.214 3.333 ( 0.000 -13.871 8.206) 16.117 3.387 ( 0.000 11.137 0.077) 11.138 3.429 ( 0.000 1.951 -0.052) 1.952 3.529 ( 0.000 -6.368 -2.780) 6.949 3.619 ( 0.000 -9.506 -5.134) 10.804 3.810 ( 0.000 6.810 4.673) 8.259 3.838 ( 0.000 -1.559 2.155) 2.659 3.872 ( 0.000 12.751 13.749) 18.752 4.073 ( 0.000 -0.868 -6.485) 6.543 4.099 ( 0.000 10.054 10.014) 14.191 4.208 ( 0.000 0.966 -3.630) 3.756 4.267 ( 0.000 2.862 -2.617) 3.878 4.357 ( 0.000 3.284 -7.769) 8.435 4.359 ( 0.000 -0.279 -2.986) 2.999 4.493 ( 0.000 -7.935 6.211) 10.077 4.644 ( 0.000 -0.747 1.568) 1.737 4.657 ( 0.000 -2.196 3.612) 4.227 4.709 ( 0.000 8.680 -8.017) 11.816 4.912 ( 0.000 -13.027 -3.136) 13.399 4.998 ( 0.000 -6.373 2.437) 6.823 5.017 ( 0.000 -5.206 -3.200) 6.111 5.142 ( 0.000 1.200 -3.568) 3.765 5.204 ( 0.000 -3.570 -5.745) 6.764 5.244 ( 0.000 2.759 -1.027) 2.944 5.317 ( 0.000 -2.368 4.769) 5.325 5.459 ( 0.000 2.257 2.672) 3.497 5.539 ( 0.000 -6.923 1.863) 7.169 5.657 ( 0.000 9.932 -4.631) 10.958 5.738 ( 0.000 7.857 3.903) 8.773 5.766 ( 0.000 1.242 -8.500) 8.590 5.847 ( 0.000 8.942 -9.322) 12.917 5.922 ( 0.000 -11.372 -0.536) 11.385 6.122 ( 0.000 -13.318 -4.129) 13.943 6.272 ( 0.000 2.027 -5.612) 5.967 6.319 ( 0.000 -3.153 -11.948) 12.357 6.442 ( 0.000 2.380 1.168) 2.651 6.518 ( 0.000 -5.191 0.525) 5.217 6.534 ( 0.000 4.245 5.880) 7.252 6.624 ( 0.000 -1.525 -4.108) 4.381 6.666 ( 0.000 6.948 11.850) 13.737 6.719 ( 0.000 -1.161 3.515) 3.702 6.736 ( 0.000 2.071 -5.594) 5.965 6.833 ( 0.000 -3.193 -0.200) 3.199 6.980 ( 0.000 -4.225 -2.105) 4.720 6.983 ( 0.000 -0.725 -4.719) 4.774 7.051 ( 0.000 4.197 -0.380) 4.214 7.127 ( 0.000 10.895 -5.551) 12.227 7.165 ( 0.000 0.659 5.844) 5.881 7.232 ( 0.000 0.991 -2.241) 2.450 7.279 ( 0.000 -0.641 -4.186) 4.235 7.493 ( 0.000 -17.205 -0.146) 17.206 7.742 ( 0.000 16.148 3.328) 16.487 7.977 ( 0.000 -5.155 5.949) 7.871 7.994 ( 0.000 1.031 3.066) 3.234 8.161 ( 0.000 -17.139 1.685) 17.221 8.226 ( 0.000 -3.235 -0.044) 3.235 8.251 ( 0.000 -5.349 3.165) 6.216 8.429 ( 0.000 1.693 -2.693) 3.181 8.538 ( 0.000 -8.140 -1.469) 8.272 9.164 ( 0.000 2.928 -1.481) 3.281 9.215 ( 0.000 -1.640 -2.192) 2.738 9.292 ( 0.000 3.965 -0.338) 3.980 9.328 ( 0.000 0.807 -1.089) 1.356 9.449 ( 0.000 2.792 1.365) 3.108 9.464 ( 0.000 1.000 2.417) 2.616 10.074 ( 0.000 3.620 10.415) 11.026 10.125 ( 0.000 4.427 9.371) 10.364 10.142 ( 0.000 -3.219 10.566) 11.046 10.214 ( 0.000 -4.584 10.084) 11.077 10.651 ( 0.000 9.293 3.436) 9.908 10.751 ( 0.000 4.218 0.570) 4.256 10.816 ( 0.000 -3.796 2.391) 4.486 10.851 ( 0.000 -1.881 4.668) 5.032 12.016 ( 0.000 7.989 -7.118) 10.700 12.128 ( 0.000 -2.857 -6.597) 7.189 12.484 ( 0.000 1.804 -5.447) 5.738 12.484 ( 0.000 6.029 -7.784) 9.846 12.656 ( 0.000 -2.184 1.133) 2.460 12.699 ( 0.000 20.092 -22.771) 30.368 12.742 ( 0.000 -8.147 0.619) 8.171 13.000 ( 0.000 -10.067 -21.626) 23.854 13.429 ( 0.000 1.929 5.031) 5.388 13.479 ( 0.000 -3.028 5.592) 6.359 14.572 ( 0.000 2.089 2.107) 2.966 14.670 ( 0.000 -7.989 1.794) 8.188 19.590 ( 0.000 0.482 4.725) 4.749 19.602 ( 0.000 -0.699 4.308) 4.364 19.887 ( 0.000 0.097 3.118) 3.120 19.910 ( 0.000 -1.813 2.479) 3.071 20.570 ( 0.000 3.168 -1.953) 3.722 20.623 ( 0.000 -2.244 -2.721) 3.527 20.889 ( 0.000 9.559 -12.050) 15.381 21.005 ( 0.000 -2.913 -11.407) 11.773 21.685 ( 0.000 2.427 6.641) 7.070 21.714 ( 0.000 -0.725 5.750) 5.796 21.808 ( 0.000 4.247 2.973) 5.184 21.887 ( 0.000 -2.534 2.653) 3.669 21.947 ( 0.000 5.376 -0.847) 5.443 22.084 ( 0.000 -7.604 -2.526) 8.013 22.212 ( 0.000 -1.539 0.018) 1.540 22.248 ( 0.000 -4.178 -2.135) 4.692 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.25 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -1.306 11.554 5.818) 13.002 1.349 ( 0.274 10.878 3.487) 11.426 1.391 ( 2.153 4.211 13.256) 14.075 1.572 ( -3.177 -11.144 0.326) 11.593 1.805 ( 7.393 10.987 14.032) 19.294 1.894 ( 1.885 -3.893 -0.484) 4.352 2.030 ( 1.590 7.388 -1.219) 7.655 2.180 ( -6.404 4.086 10.070) 12.614 2.259 ( -7.247 -5.087 4.259) 9.825 2.294 ( 3.931 -13.253 10.317) 17.249 2.404 ( -1.906 -0.208 8.113) 8.336 2.501 ( 0.132 -3.754 -0.868) 3.855 2.615 ( -7.094 5.854 2.039) 9.421 2.765 ( -4.980 5.167 7.249) 10.201 2.790 ( -2.126 -8.245 -5.877) 10.346 2.880 ( -3.731 -0.639 -0.371) 3.803 3.047 ( 2.853 2.735 8.785) 9.633 3.131 ( -3.514 -7.439 9.948) 12.909 3.332 ( -0.506 1.809 -0.114) 1.882 3.378 ( -8.272 -1.957 -1.536) 8.638 3.401 ( 1.265 4.977 5.529) 7.546 3.431 ( 8.652 2.407 2.985) 9.464 3.662 ( 15.584 6.494 3.266) 17.196 3.713 ( -5.745 5.905 3.632) 9.004 3.769 ( -2.054 -1.107 0.970) 2.527 3.801 ( 9.064 -5.359 -0.572) 10.545 3.946 ( 3.785 9.415 5.759) 11.668 4.082 ( -0.106 0.616 -7.800) 7.825 4.169 ( 5.377 8.474 8.359) 13.061 4.269 ( 2.532 4.018 -3.724) 6.035 4.309 ( 4.306 3.567 -1.191) 5.717 4.391 ( 1.835 -3.993 -0.348) 4.408 4.438 ( 4.216 0.669 -3.851) 5.750 4.547 ( 4.192 -2.008 4.738) 6.637 4.641 ( 0.151 3.261 2.106) 3.884 4.727 ( 4.054 -7.598 3.232) 9.199 4.817 ( 8.053 2.273 -5.368) 9.942 4.885 ( -9.383 -3.968 -4.704) 11.221 4.917 ( 2.692 -1.861 -5.564) 6.455 4.970 ( -4.108 -5.479 -0.734) 6.887 5.122 ( -1.592 -3.158 -2.109) 4.118 5.200 ( -3.233 -8.437 -8.217) 12.213 5.202 ( -3.231 5.181 -2.059) 6.444 5.317 ( -2.485 -5.184 4.431) 7.258 5.454 ( 0.760 -1.784 4.066) 4.505 5.481 ( -0.169 -3.502 4.582) 5.770 5.584 ( -4.518 8.706 2.393) 10.096 5.686 ( -1.640 7.327 -7.376) 10.525 5.791 ( -2.268 -3.347 0.002) 4.043 5.853 ( 2.549 -6.290 -11.897) 13.697 5.903 ( -4.095 6.025 -5.280) 8.997 6.115 ( -2.094 -11.116 -8.945) 14.421 6.286 ( 2.515 2.454 -3.861) 5.221 6.320 ( 1.745 -0.892 -5.676) 6.005 6.430 ( -1.059 2.298 1.376) 2.880 6.490 ( -1.691 -2.390 2.561) 3.889 6.548 ( 0.222 1.206 4.677) 4.835 6.588 ( -2.421 1.957 3.345) 4.570 6.639 ( -2.949 2.714 2.479) 4.713 6.653 ( -4.484 1.000 4.218) 6.237 6.757 ( 1.972 1.552 -4.254) 4.939 6.842 ( 0.947 -2.936 -1.666) 3.506 6.924 ( -1.718 -2.390 -5.375) 6.128 7.004 ( -1.737 -3.008 -3.867) 5.197 7.049 ( 0.518 5.041 -0.746) 5.122 7.129 ( -1.194 0.998 -2.835) 3.234 7.175 ( 1.721 5.623 2.436) 6.365 7.225 ( 0.094 -1.314 -0.046) 1.318 7.308 ( 2.853 3.149 -3.073) 5.244 7.546 ( 2.275 -8.507 -0.400) 8.815 7.604 ( -5.719 4.918 5.500) 9.335 7.855 ( -6.506 -10.824 4.914) 13.551 8.121 ( 3.996 -0.051 0.478) 4.024 8.164 ( 0.839 -6.461 2.777) 7.083 8.221 ( -0.362 -1.418 0.200) 1.478 8.293 ( -1.651 -6.345 1.171) 6.660 8.609 ( 17.157 0.248 -0.215) 17.160 8.673 ( 11.487 -6.091 -1.075) 13.046 9.116 ( -4.609 2.129 -0.612) 5.113 9.163 ( -4.420 -2.291 -0.491) 5.003 9.300 ( 0.479 4.268 -1.042) 4.420 9.340 ( 0.811 0.670 -2.129) 2.375 9.413 ( -3.505 2.603 -0.218) 4.372 9.433 ( -2.558 0.872 0.593) 2.767 10.083 ( 0.803 3.658 10.439) 11.091 10.118 ( -0.483 4.048 9.670) 10.494 10.154 ( 0.991 -3.103 10.856) 11.334 10.205 ( -0.797 -4.378 10.391) 11.304 10.687 ( 3.197 10.010 3.524) 11.083 10.774 ( 1.401 6.909 2.018) 7.333 10.860 ( 3.333 -4.998 1.916) 6.306 10.904 ( 3.363 -3.859 3.097) 5.983 12.039 ( 2.488 8.184 -6.298) 10.622 12.128 ( 0.486 -0.865 -4.779) 4.881 12.415 ( -11.363 5.407 -0.835) 12.611 12.447 ( -12.553 9.157 -9.348) 18.133 12.545 ( 4.487 -0.647 -7.916) 9.122 12.573 ( -2.859 -4.606 -3.903) 6.680 12.682 ( -3.605 3.580 -10.544) 11.705 12.857 ( -7.335 -9.340 -18.341) 21.850 13.722 ( 20.129 3.955 2.094) 20.620 13.804 ( 20.666 -3.883 2.289) 21.152 14.468 ( -9.508 1.256 1.610) 9.725 14.550 ( -10.476 -6.952 2.205) 12.765 19.634 ( 3.786 0.910 4.393) 5.870 19.658 ( 4.657 -1.478 3.636) 6.090 19.842 ( -3.813 0.704 3.304) 5.094 19.876 ( -3.195 -2.564 2.451) 4.774 20.602 ( 3.062 4.642 -2.682) 6.174 20.676 ( 4.462 -2.807 -3.702) 6.442 20.826 ( -5.107 8.801 -9.498) 13.919 20.941 ( -5.370 -3.295 -9.579) 11.465 21.714 ( 2.184 2.501 5.728) 6.621 21.742 ( 2.490 -0.468 5.754) 6.287 21.796 ( -1.049 3.711 3.185) 5.001 21.870 ( -1.582 -3.002 3.460) 4.847 21.959 ( 1.129 6.196 -0.909) 6.364 22.076 ( -2.106 0.676 -0.819) 2.358 22.155 ( -1.589 -5.346 -1.628) 5.810 22.239 ( -1.861 -7.609 -2.351) 8.178 ======================= Grid point 62 (27/45) ======================= q-point: (-0.50 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -1.805 11.989 4.852) 13.059 1.309 ( 1.805 11.989 4.852) 13.059 1.488 ( -4.671 -5.472 6.718) 9.844 1.488 ( 4.671 -5.472 6.718) 9.844 1.949 ( -4.699 9.843 2.750) 11.248 1.949 ( 4.699 9.843 2.750) 11.248 2.014 ( -7.091 1.044 5.003) 8.741 2.014 ( 7.091 1.044 5.003) 8.741 2.263 ( -8.318 1.667 12.952) 15.483 2.263 ( 8.318 1.667 12.952) 15.483 2.444 ( -6.378 -9.374 5.061) 12.416 2.444 ( 6.378 -9.374 5.061) 12.416 2.617 ( -7.019 2.894 5.366) 9.297 2.617 ( 7.019 2.894 5.366) 9.297 2.785 ( -2.416 -9.913 -3.931) 10.935 2.785 ( 2.416 -9.913 -3.931) 10.935 3.143 ( -2.756 3.412 3.253) 5.461 3.143 ( 2.756 3.412 3.253) 5.461 3.240 ( -1.657 -5.683 3.555) 6.905 3.240 ( 1.657 -5.683 3.555) 6.905 3.545 ( -6.431 8.996 4.977) 12.127 3.545 ( 6.431 8.996 4.977) 12.127 3.637 ( -6.545 -0.170 2.286) 6.935 3.637 ( 6.545 -0.170 2.286) 6.935 3.935 ( -3.133 7.861 0.616) 8.485 3.935 ( 3.133 7.861 0.616) 8.485 4.017 ( -5.005 -0.041 -5.017) 7.087 4.017 ( 5.005 -0.041 -5.017) 7.087 4.298 ( -4.205 5.154 1.682) 6.862 4.298 ( 4.205 5.154 1.682) 6.862 4.372 ( -2.533 3.063 2.282) 4.583 4.372 ( 2.533 3.063 2.282) 4.583 4.573 ( -11.012 0.476 -0.937) 11.062 4.573 ( 11.012 0.476 -0.937) 11.062 4.647 ( -4.218 -5.395 0.771) 6.891 4.647 ( 4.218 -5.395 0.771) 6.891 4.812 ( -5.279 4.354 -1.591) 7.025 4.812 ( 5.279 4.354 -1.591) 7.025 5.004 ( -5.072 -11.478 -0.530) 12.560 5.004 ( 5.072 -11.478 -0.530) 12.560 5.091 ( -5.102 3.597 -7.352) 9.645 5.091 ( 5.102 3.597 -7.352) 9.645 5.218 ( -7.236 -8.910 -2.233) 11.693 5.218 ( 7.236 -8.910 -2.233) 11.693 5.488 ( -3.300 2.914 5.125) 6.756 5.488 ( 3.300 2.914 5.125) 6.756 5.602 ( -6.802 -7.054 4.506) 10.785 5.602 ( 6.802 -7.054 4.506) 10.785 5.783 ( -4.875 10.568 -11.309) 16.228 5.783 ( 4.875 10.568 -11.309) 16.228 5.983 ( -7.741 -7.308 -11.255) 15.492 5.983 ( 7.741 -7.308 -11.255) 15.492 6.373 ( -4.055 2.385 0.591) 4.741 6.373 ( 4.055 2.385 0.591) 4.741 6.419 ( -5.252 -1.537 1.263) 5.616 6.419 ( 5.252 -1.537 1.263) 5.616 6.555 ( -1.028 1.418 2.971) 3.449 6.555 ( 1.028 1.418 2.971) 3.449 6.592 ( -1.400 1.005 2.117) 2.730 6.592 ( 1.400 1.005 2.117) 2.730 6.814 ( -2.922 2.813 -3.369) 5.273 6.814 ( 2.922 2.813 -3.369) 5.273 6.942 ( -2.924 -6.304 -2.770) 7.481 6.942 ( 2.924 -6.304 -2.770) 7.481 7.088 ( -2.253 6.127 -2.009) 6.830 7.088 ( 2.253 6.127 -2.009) 6.830 7.211 ( -1.421 -4.012 -0.955) 4.362 7.211 ( 1.421 -4.012 -0.955) 4.362 7.419 ( -6.820 11.197 1.164) 13.162 7.419 ( 6.820 11.197 1.164) 13.162 7.701 ( -7.123 -15.455 4.117) 17.509 7.701 ( 7.123 -15.455 4.117) 17.509 8.180 ( -1.403 0.060 0.635) 1.542 8.180 ( 1.403 0.060 0.635) 1.542 8.226 ( -3.062 -4.823 1.494) 5.905 8.226 ( 3.062 -4.823 1.494) 5.905 8.938 ( -8.533 0.384 -0.562) 8.561 8.938 ( 8.533 0.384 -0.562) 8.561 8.985 ( -10.863 -4.385 -0.424) 11.723 8.985 ( 10.863 -4.385 -0.424) 11.723 9.324 ( -2.218 5.014 -1.428) 5.666 9.324 ( 2.218 5.014 -1.428) 5.666 9.378 ( -1.826 0.011 -1.127) 2.145 9.378 ( 1.826 0.011 -1.127) 2.145 10.103 ( -0.868 3.963 10.150) 10.930 10.103 ( 0.868 3.963 10.150) 10.930 10.181 ( -1.334 -3.876 10.919) 11.663 10.181 ( 1.334 -3.876 10.919) 11.663 10.763 ( -2.768 10.570 3.608) 11.507 10.763 ( 2.768 10.570 3.608) 11.507 10.927 ( -1.809 -6.291 1.394) 6.692 10.927 ( 1.809 -6.291 1.394) 6.692 12.140 ( -5.153 8.963 -4.282) 11.190 12.140 ( 5.153 8.963 -4.282) 11.190 12.224 ( -3.887 -0.343 -2.594) 4.686 12.224 ( 3.887 -0.343 -2.594) 4.686 12.597 ( -3.009 2.332 -9.501) 10.235 12.597 ( 3.009 2.332 -9.501) 10.235 12.697 ( -7.247 -6.218 -13.404) 16.458 12.697 ( 7.247 -6.218 -13.404) 16.458 14.124 ( -9.910 6.044 2.473) 11.869 14.124 ( 9.910 6.044 2.473) 11.869 14.268 ( -9.437 -8.429 1.047) 12.697 14.268 ( 9.437 -8.429 1.047) 12.697 19.735 ( -4.464 1.637 3.806) 6.091 19.735 ( 4.464 1.637 3.806) 6.091 19.780 ( -4.761 -3.064 2.692) 6.269 19.780 ( 4.761 -3.064 2.692) 6.269 20.699 ( -5.538 7.195 -5.257) 10.492 20.699 ( 5.538 7.195 -5.257) 10.492 20.803 ( -6.522 -3.633 -6.258) 9.742 20.803 ( 6.522 -3.633 -6.258) 9.742 21.760 ( -1.864 3.234 4.447) 5.806 21.760 ( 1.864 3.234 4.447) 5.806 21.815 ( -3.308 -2.316 4.993) 6.422 21.815 ( 3.308 -2.316 4.993) 6.422 22.002 ( -3.056 7.834 -0.523) 8.425 22.002 ( 3.056 7.834 -0.523) 8.425 22.182 ( -2.707 -9.948 -2.790) 10.681 22.182 ( 2.707 -9.948 -2.790) 10.681 ======================= Grid point 75 (28/45) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.000 0.000 -0.552) 0.552 1.083 ( 0.000 0.000 8.747) 8.747 1.619 ( 0.000 0.000 22.437) 22.437 1.658 ( 0.000 0.000 4.104) 4.104 1.895 ( 0.000 0.000 -1.428) 1.428 1.923 ( 0.000 0.000 -9.136) 9.136 1.980 ( 0.000 0.000 17.875) 17.875 2.108 ( 0.000 0.000 -2.674) 2.674 2.492 ( 0.000 0.000 -0.045) 0.045 2.511 ( 0.000 0.000 8.829) 8.829 2.603 ( 0.000 0.000 0.847) 0.847 2.646 ( 0.000 0.000 -13.983) 13.983 2.762 ( 0.000 0.000 9.680) 9.680 2.865 ( 0.000 0.000 -4.409) 4.409 2.880 ( 0.000 0.000 -0.839) 0.839 2.907 ( 0.000 0.000 8.371) 8.371 3.023 ( 0.000 0.000 -1.919) 1.919 3.214 ( 0.000 0.000 18.126) 18.126 3.263 ( 0.000 0.000 1.309) 1.309 3.333 ( 0.000 0.000 13.035) 13.035 3.547 ( 0.000 0.000 2.517) 2.517 3.684 ( 0.000 0.000 2.314) 2.314 3.719 ( 0.000 0.000 -2.223) 2.223 3.787 ( 0.000 0.000 -10.249) 10.249 3.791 ( 0.000 0.000 4.413) 4.413 3.816 ( 0.000 0.000 -8.207) 8.207 3.894 ( 0.000 0.000 20.334) 20.334 3.910 ( 0.000 0.000 -6.792) 6.792 4.061 ( 0.000 0.000 12.820) 12.820 4.157 ( 0.000 0.000 -9.923) 9.923 4.176 ( 0.000 0.000 8.460) 8.460 4.186 ( 0.000 0.000 14.083) 14.083 4.358 ( 0.000 0.000 6.625) 6.625 4.381 ( 0.000 0.000 2.251) 2.251 4.472 ( 0.000 0.000 5.277) 5.277 4.617 ( 0.000 0.000 -8.126) 8.126 4.692 ( 0.000 0.000 -15.090) 15.090 4.772 ( 0.000 0.000 1.718) 1.718 4.839 ( 0.000 0.000 -12.877) 12.877 4.861 ( 0.000 0.000 -3.629) 3.629 5.045 ( 0.000 0.000 -10.416) 10.416 5.056 ( 0.000 0.000 -7.978) 7.978 5.293 ( 0.000 0.000 -1.949) 1.949 5.353 ( 0.000 0.000 4.907) 4.907 5.468 ( 0.000 0.000 1.577) 1.577 5.535 ( 0.000 0.000 -10.904) 10.904 5.799 ( 0.000 0.000 13.584) 13.584 5.935 ( 0.000 0.000 1.853) 1.853 5.947 ( 0.000 0.000 1.830) 1.830 6.060 ( 0.000 0.000 -10.642) 10.642 6.081 ( 0.000 0.000 1.284) 1.284 6.135 ( 0.000 0.000 8.031) 8.031 6.256 ( 0.000 0.000 -7.329) 7.329 6.278 ( 0.000 0.000 -12.901) 12.901 6.320 ( 0.000 0.000 7.101) 7.101 6.328 ( 0.000 0.000 -4.649) 4.649 6.489 ( 0.000 0.000 -5.895) 5.895 6.585 ( 0.000 0.000 3.753) 3.753 6.602 ( 0.000 0.000 -7.736) 7.736 6.647 ( 0.000 0.000 0.667) 0.667 6.808 ( 0.000 0.000 -0.964) 0.964 6.822 ( 0.000 0.000 -2.571) 2.571 6.838 ( 0.000 0.000 -2.845) 2.845 6.961 ( 0.000 0.000 1.248) 1.248 6.993 ( 0.000 0.000 -0.785) 0.785 7.067 ( 0.000 0.000 0.508) 0.508 7.243 ( 0.000 0.000 12.807) 12.807 7.290 ( 0.000 0.000 12.976) 12.976 7.319 ( 0.000 0.000 -8.460) 8.460 7.320 ( 0.000 0.000 -3.084) 3.084 7.903 ( 0.000 0.000 -6.466) 6.466 7.946 ( 0.000 0.000 -3.215) 3.215 7.954 ( 0.000 0.000 -7.950) 7.950 8.018 ( 0.000 0.000 -0.977) 0.977 8.580 ( 0.000 0.000 2.326) 2.326 8.743 ( 0.000 0.000 4.327) 4.327 8.899 ( 0.000 0.000 -0.484) 0.484 8.956 ( 0.000 0.000 -3.920) 3.920 9.081 ( 0.000 0.000 1.614) 1.614 9.138 ( 0.000 0.000 0.538) 0.538 9.195 ( 0.000 0.000 1.370) 1.370 9.209 ( 0.000 0.000 2.074) 2.074 9.298 ( 0.000 0.000 -0.138) 0.138 9.433 ( 0.000 0.000 0.278) 0.278 10.165 ( 0.000 0.000 9.457) 9.457 10.220 ( 0.000 0.000 11.164) 11.164 10.349 ( 0.000 0.000 5.359) 5.359 10.444 ( 0.000 0.000 4.435) 4.435 10.485 ( 0.000 0.000 7.206) 7.206 10.570 ( 0.000 0.000 -1.066) 1.066 10.851 ( 0.000 0.000 -2.566) 2.566 10.905 ( 0.000 0.000 -2.324) 2.324 11.705 ( 0.000 0.000 2.201) 2.201 11.765 ( 0.000 0.000 4.306) 4.306 12.103 ( 0.000 0.000 0.472) 0.472 12.276 ( 0.000 0.000 -12.597) 12.597 12.300 ( 0.000 0.000 -5.650) 5.650 12.729 ( 0.000 0.000 -20.639) 20.639 12.798 ( 0.000 0.000 2.565) 2.565 12.986 ( 0.000 0.000 -0.982) 0.982 13.500 ( 0.000 0.000 5.351) 5.351 13.649 ( 0.000 0.000 2.522) 2.522 14.595 ( 0.000 0.000 1.150) 1.150 14.831 ( 0.000 0.000 -7.099) 7.099 19.683 ( 0.000 0.000 4.395) 4.395 19.696 ( 0.000 0.000 3.509) 3.509 19.979 ( 0.000 0.000 -1.176) 1.176 19.980 ( 0.000 0.000 0.235) 0.235 20.461 ( 0.000 0.000 2.288) 2.288 20.485 ( 0.000 0.000 0.978) 0.978 20.599 ( 0.000 0.000 -3.460) 3.460 20.837 ( 0.000 0.000 -9.406) 9.406 21.704 ( 0.000 0.000 3.691) 3.691 21.746 ( 0.000 0.000 1.037) 1.037 21.815 ( 0.000 0.000 4.539) 4.539 21.881 ( 0.000 0.000 1.358) 1.358 21.948 ( 0.000 0.000 4.273) 4.273 22.202 ( 0.000 0.000 -1.088) 1.088 22.276 ( 0.000 0.000 -6.081) 6.081 22.332 ( 0.000 0.000 -3.718) 3.718 ======================= Grid point 76 (29/45) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -0.794 0.000 3.590) 3.676 1.082 ( -0.788 0.000 5.635) 5.690 1.637 ( -1.872 0.000 2.728) 3.308 1.707 ( 7.571 0.000 21.151) 22.466 1.726 ( -9.007 0.000 1.113) 9.075 1.890 ( -0.228 0.000 2.433) 2.443 2.068 ( -2.673 0.000 -3.631) 4.509 2.139 ( 7.630 0.000 9.679) 12.325 2.322 ( -11.080 0.000 3.027) 11.486 2.532 ( -7.718 0.000 5.961) 9.752 2.617 ( 3.075 0.000 1.010) 3.237 2.667 ( 1.972 0.000 -9.999) 10.192 2.741 ( 1.055 0.000 10.840) 10.891 2.892 ( -0.444 0.000 6.878) 6.892 2.899 ( 1.542 0.000 0.900) 1.785 2.939 ( 4.707 0.000 -5.334) 7.114 3.004 ( -2.470 0.000 -3.082) 3.949 3.222 ( -7.511 0.000 3.532) 8.300 3.282 ( 10.117 0.000 6.210) 11.871 3.402 ( 9.261 0.000 8.088) 12.296 3.563 ( 0.935 0.000 1.118) 1.457 3.591 ( -3.630 0.000 -1.697) 4.007 3.657 ( -1.973 0.000 -3.077) 3.655 3.724 ( 1.971 0.000 0.370) 2.006 3.809 ( -5.797 0.000 18.801) 19.675 3.916 ( -2.177 0.000 -4.751) 5.226 3.962 ( 8.940 0.000 -4.305) 9.922 3.975 ( -1.115 0.000 11.462) 11.516 4.037 ( 0.096 0.000 9.873) 9.873 4.109 ( -1.707 0.000 12.165) 12.284 4.189 ( 4.483 0.000 -7.962) 9.138 4.247 ( 1.720 0.000 3.775) 4.148 4.471 ( 7.900 0.000 3.618) 8.690 4.471 ( 4.987 0.000 -3.428) 6.052 4.579 ( 6.105 0.000 3.257) 6.920 4.620 ( -1.074 0.000 -2.029) 2.295 4.648 ( -0.685 0.000 -16.889) 16.903 4.789 ( -2.752 0.000 -6.534) 7.089 4.823 ( 5.644 0.000 -0.757) 5.695 4.864 ( 1.602 0.000 -0.904) 1.840 4.920 ( -1.573 0.000 -5.783) 5.993 5.171 ( -9.438 0.000 5.008) 10.684 5.208 ( -4.793 0.000 -2.851) 5.577 5.342 ( -3.789 0.000 -8.421) 9.234 5.417 ( 13.110 0.000 -8.324) 15.529 5.656 ( -3.251 0.000 -1.929) 3.780 5.726 ( -7.682 0.000 8.230) 11.258 5.816 ( -0.248 0.000 -2.702) 2.713 5.917 ( -3.546 0.000 -0.860) 3.648 6.062 ( -2.110 0.000 -7.998) 8.272 6.073 ( -0.392 0.000 2.091) 2.127 6.162 ( -5.729 0.000 -5.680) 8.067 6.186 ( 3.114 0.000 6.731) 7.417 6.206 ( -1.326 0.000 -3.345) 3.598 6.341 ( -0.877 0.000 3.244) 3.360 6.362 ( 0.719 0.000 -5.159) 5.208 6.416 ( -7.153 0.000 -5.773) 9.192 6.574 ( -4.012 0.000 -5.254) 6.611 6.606 ( 0.468 0.000 -1.509) 1.580 6.623 ( 3.208 0.000 1.837) 3.696 6.716 ( -0.939 0.000 -4.674) 4.767 6.778 ( -2.574 0.000 -1.102) 2.801 6.851 ( 1.109 0.000 -1.639) 1.979 6.953 ( -3.086 0.000 0.237) 3.095 7.108 ( 5.912 0.000 -1.561) 6.114 7.125 ( 5.028 0.000 0.616) 5.065 7.249 ( 0.489 0.000 12.651) 12.661 7.283 ( -0.659 0.000 12.496) 12.513 7.286 ( -2.542 0.000 -3.109) 4.016 7.302 ( -1.771 0.000 -5.016) 5.319 7.909 ( 0.568 0.000 -6.725) 6.749 7.945 ( -0.740 0.000 -7.746) 7.781 8.023 ( 8.374 0.000 0.944) 8.427 8.239 ( 13.135 0.000 -3.140) 13.505 8.486 ( -7.314 0.000 3.510) 8.112 8.700 ( -6.643 0.000 -1.741) 6.867 8.926 ( 5.098 0.000 2.877) 5.854 8.982 ( 4.603 0.000 -2.796) 5.385 9.094 ( 1.104 0.000 1.559) 1.910 9.142 ( 0.145 0.000 0.460) 0.482 9.180 ( -1.031 0.000 1.861) 2.127 9.199 ( -0.843 0.000 1.736) 1.929 9.296 ( -2.123 0.000 -1.239) 2.458 9.375 ( -5.016 0.000 -0.284) 5.024 10.174 ( 0.806 0.000 9.739) 9.773 10.213 ( -0.599 0.000 10.948) 10.965 10.396 ( 4.050 0.000 5.738) 7.023 10.453 ( 0.722 0.000 4.842) 4.896 10.482 ( -0.314 0.000 6.789) 6.797 10.562 ( -1.187 0.000 1.325) 1.779 10.912 ( 4.630 0.000 -2.984) 5.508 10.968 ( 4.025 0.000 -4.232) 5.840 11.707 ( 0.272 0.000 2.659) 2.673 11.748 ( -1.282 0.000 4.380) 4.564 12.101 ( 0.699 0.000 0.409) 0.810 12.261 ( -2.969 0.000 -4.372) 5.285 12.353 ( 6.428 0.000 -14.093) 15.490 12.669 ( -5.261 0.000 -19.667) 20.359 12.671 ( -8.038 0.000 -0.492) 8.053 12.727 ( -15.111 0.000 -0.190) 15.113 13.738 ( 17.438 0.000 5.224) 18.204 13.941 ( 18.463 0.000 1.415) 18.517 14.500 ( -8.253 0.000 0.437) 8.264 14.714 ( -10.079 0.000 -5.212) 11.346 19.715 ( 2.869 0.000 4.087) 4.994 19.752 ( 4.504 0.000 2.569) 5.185 19.914 ( -4.035 0.000 0.752) 4.104 19.971 ( -2.390 0.000 -1.015) 2.597 20.459 ( -0.097 0.000 2.145) 2.147 20.471 ( -0.794 0.000 1.447) 1.650 20.642 ( 3.455 0.000 -4.489) 5.665 20.806 ( -2.762 0.000 -8.595) 9.027 21.714 ( 0.955 0.000 3.600) 3.724 21.754 ( 0.239 0.000 1.649) 1.666 21.819 ( 0.821 0.000 3.235) 3.338 21.878 ( -0.412 0.000 1.073) 1.149 21.955 ( 0.854 0.000 4.860) 4.934 22.125 ( -6.202 0.000 2.194) 6.579 22.272 ( 1.073 0.000 -5.489) 5.593 22.341 ( -0.496 0.000 -5.392) 5.415 ======================= Grid point 77 (30/45) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -1.654 0.000 5.113) 5.374 1.049 ( 1.654 0.000 5.113) 5.374 1.613 ( -1.101 0.000 1.853) 2.156 1.613 ( 1.101 0.000 1.853) 2.156 1.869 ( -3.820 0.000 14.657) 15.146 1.869 ( 3.820 0.000 14.657) 15.146 2.082 ( -7.253 0.000 -2.227) 7.587 2.082 ( 7.253 0.000 -2.227) 7.587 2.324 ( -9.725 0.000 10.072) 14.001 2.324 ( 9.725 0.000 10.072) 14.001 2.668 ( -2.094 0.000 -5.358) 5.753 2.668 ( 2.094 0.000 -5.358) 5.753 2.822 ( -4.946 0.000 10.194) 11.330 2.822 ( 4.946 0.000 10.194) 11.330 2.942 ( -3.083 0.000 -1.895) 3.619 2.942 ( 3.083 0.000 -1.895) 3.619 3.071 ( -6.464 0.000 -5.432) 8.443 3.071 ( 6.464 0.000 -5.432) 8.443 3.510 ( -6.738 0.000 1.850) 6.988 3.510 ( 6.738 0.000 1.850) 6.988 3.599 ( -2.566 0.000 -0.828) 2.696 3.599 ( 2.566 0.000 -0.828) 2.696 3.647 ( -8.984 0.000 11.651) 14.712 3.647 ( 8.984 0.000 11.651) 14.712 3.814 ( -5.348 0.000 -2.574) 5.936 3.814 ( 5.348 0.000 -2.574) 5.936 3.954 ( -3.556 0.000 17.790) 18.142 3.954 ( 3.556 0.000 17.790) 18.142 4.160 ( -7.488 0.000 -7.730) 10.762 4.160 ( 7.488 0.000 -7.730) 10.762 4.195 ( -5.480 0.000 1.633) 5.718 4.195 ( 5.480 0.000 1.633) 5.718 4.577 ( -4.468 0.000 -8.930) 9.986 4.577 ( 4.468 0.000 -8.930) 9.986 4.577 ( -3.331 0.000 5.057) 6.055 4.577 ( 3.331 0.000 5.057) 6.055 4.702 ( -5.213 0.000 -0.078) 5.214 4.702 ( 5.213 0.000 -0.078) 5.214 4.980 ( -8.149 0.000 7.262) 10.915 4.980 ( 8.149 0.000 7.262) 10.915 5.015 ( -9.394 0.000 -4.732) 10.518 5.015 ( 9.394 0.000 -4.732) 10.518 5.124 ( -17.985 0.000 -12.052) 21.649 5.124 ( 17.985 0.000 -12.052) 21.649 5.570 ( -4.033 0.000 5.397) 6.738 5.570 ( 4.033 0.000 5.397) 6.738 5.735 ( -13.161 0.000 -9.904) 16.472 5.735 ( 13.161 0.000 -9.904) 16.472 5.946 ( -7.214 0.000 -6.776) 9.898 5.946 ( 7.214 0.000 -6.776) 9.898 6.077 ( -1.296 0.000 0.960) 1.613 6.077 ( 1.296 0.000 0.960) 1.613 6.252 ( -4.946 0.000 -4.293) 6.549 6.252 ( 4.946 0.000 -4.293) 6.549 6.280 ( -4.277 0.000 5.332) 6.835 6.280 ( 4.277 0.000 5.332) 6.835 6.443 ( -4.826 0.000 -3.093) 5.732 6.443 ( 4.826 0.000 -3.093) 5.732 6.685 ( -3.034 0.000 -5.449) 6.237 6.685 ( 3.034 0.000 -5.449) 6.237 6.704 ( -3.907 0.000 -0.272) 3.917 6.704 ( 3.907 0.000 -0.272) 3.917 6.889 ( -2.446 0.000 0.231) 2.457 6.889 ( 2.446 0.000 0.231) 2.457 7.212 ( -4.025 0.000 -2.228) 4.600 7.212 ( 4.025 0.000 -2.228) 4.600 7.235 ( -4.356 0.000 -1.640) 4.655 7.235 ( 4.356 0.000 -1.640) 4.655 7.264 ( -0.892 0.000 12.334) 12.366 7.264 ( 0.892 0.000 12.334) 12.366 7.926 ( -0.919 0.000 -7.261) 7.319 7.926 ( 0.919 0.000 -7.261) 7.319 8.246 ( -10.604 0.000 2.891) 10.991 8.246 ( 10.604 0.000 2.891) 10.991 8.516 ( -9.121 0.000 -1.039) 9.180 8.516 ( 9.121 0.000 -1.039) 9.180 9.066 ( -1.716 0.000 -5.509) 5.770 9.066 ( 1.716 0.000 -5.509) 5.770 9.125 ( -1.570 0.000 1.182) 1.966 9.125 ( 1.570 0.000 1.182) 1.966 9.178 ( -0.858 0.000 1.634) 1.845 9.178 ( 0.858 0.000 1.634) 1.845 9.251 ( -2.792 0.000 2.599) 3.815 9.251 ( 2.792 0.000 2.599) 3.815 10.195 ( -1.002 0.000 10.377) 10.425 10.195 ( 1.002 0.000 10.377) 10.425 10.470 ( -0.757 0.000 5.810) 5.859 10.470 ( 0.757 0.000 5.810) 5.859 10.499 ( -4.560 0.000 5.000) 6.767 10.499 ( 4.560 0.000 5.000) 6.767 10.997 ( -2.000 0.000 -4.514) 4.937 10.997 ( 2.000 0.000 -4.514) 4.937 11.721 ( -1.043 0.000 3.759) 3.901 11.721 ( 1.043 0.000 3.759) 3.901 12.170 ( -5.263 0.000 -0.956) 5.349 12.170 ( 5.263 0.000 -0.956) 5.349 12.519 ( -8.040 0.000 -17.116) 18.910 12.519 ( 8.040 0.000 -17.116) 18.910 12.554 ( -0.598 0.000 -2.407) 2.480 12.554 ( 0.598 0.000 -2.407) 2.480 14.101 ( -11.736 0.000 4.571) 12.595 14.101 ( 11.736 0.000 4.571) 12.595 14.448 ( -11.293 0.000 -3.372) 11.786 14.448 ( 11.293 0.000 -3.372) 11.786 19.794 ( -3.572 0.000 3.473) 4.982 19.794 ( 3.572 0.000 3.473) 4.982 19.888 ( -4.296 0.000 -0.533) 4.329 19.888 ( 4.296 0.000 -0.533) 4.329 20.460 ( -0.237 0.000 1.927) 1.942 20.460 ( 0.237 0.000 1.927) 1.942 20.728 ( -4.108 0.000 -6.620) 7.791 20.728 ( 4.108 0.000 -6.620) 7.791 21.741 ( -1.227 0.000 3.110) 3.343 21.741 ( 1.227 0.000 3.110) 3.343 21.855 ( -1.809 0.000 0.791) 1.974 21.855 ( 1.809 0.000 0.791) 1.974 22.003 ( -4.051 0.000 5.388) 6.741 22.003 ( 4.051 0.000 5.388) 6.741 22.310 ( -1.998 0.000 -5.676) 6.018 22.310 ( 1.998 0.000 -5.676) 6.018 ======================= Grid point 80 (31/45) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.000 6.597 -0.468) 6.614 1.218 ( 0.000 12.150 6.674) 13.863 1.630 ( 0.000 2.546 19.759) 19.922 1.770 ( 0.000 9.059 0.313) 9.065 1.807 ( 0.000 -7.792 -1.661) 7.967 1.965 ( 0.000 -3.033 -2.794) 4.124 2.008 ( 0.000 2.030 18.857) 18.966 2.113 ( 0.000 6.134 -7.345) 9.570 2.443 ( 0.000 -2.794 -1.213) 3.046 2.509 ( 0.000 -0.634 9.690) 9.711 2.622 ( 0.000 -1.752 -6.985) 7.201 2.672 ( 0.000 -5.244 3.051) 6.067 2.705 ( 0.000 5.373 3.920) 6.651 2.780 ( 0.000 -7.128 1.833) 7.360 2.929 ( 0.000 6.991 3.841) 7.976 3.018 ( 0.000 -4.980 2.416) 5.536 3.051 ( 0.000 6.534 6.955) 9.543 3.129 ( 0.000 -1.646 -5.104) 5.363 3.189 ( 0.000 2.446 12.396) 12.635 3.380 ( 0.000 1.665 3.238) 3.641 3.592 ( 0.000 -2.045 3.186) 3.786 3.646 ( 0.000 -4.059 2.318) 4.674 3.681 ( 0.000 -8.925 0.152) 8.926 3.696 ( 0.000 -3.304 -4.404) 5.506 3.848 ( 0.000 4.213 -2.550) 4.924 3.865 ( 0.000 4.300 -3.173) 5.345 3.912 ( 0.000 -5.501 1.866) 5.809 3.931 ( 0.000 3.285 15.338) 15.686 4.058 ( 0.000 9.381 -7.371) 11.930 4.137 ( 0.000 0.901 7.059) 7.116 4.201 ( 0.000 3.474 14.490) 14.900 4.273 ( 0.000 -0.104 -1.693) 1.696 4.332 ( 0.000 2.338 11.557) 11.791 4.460 ( 0.000 4.865 0.202) 4.869 4.469 ( 0.000 6.222 2.674) 6.772 4.683 ( 0.000 2.619 -6.029) 6.573 4.708 ( 0.000 -4.319 -0.631) 4.365 4.813 ( 0.000 7.371 -9.658) 12.149 4.901 ( 0.000 4.284 -10.337) 11.190 4.906 ( 0.000 1.410 -12.985) 13.061 5.017 ( 0.000 2.962 -3.624) 4.680 5.092 ( 0.000 3.444 -5.231) 6.263 5.224 ( 0.000 -6.256 -2.943) 6.914 5.389 ( 0.000 3.345 5.829) 6.721 5.483 ( 0.000 1.143 0.941) 1.481 5.509 ( 0.000 -0.870 -9.428) 9.468 5.804 ( 0.000 -6.643 5.595) 8.685 5.821 ( 0.000 0.393 11.208) 11.215 5.926 ( 0.000 -12.156 -1.115) 12.207 5.960 ( 0.000 -15.039 9.150) 17.603 5.999 ( 0.000 -4.087 -6.857) 7.983 6.110 ( 0.000 1.205 -2.598) 2.864 6.214 ( 0.000 -4.490 -0.893) 4.578 6.263 ( 0.000 3.764 -3.325) 5.022 6.399 ( 0.000 7.575 -7.158) 10.422 6.412 ( 0.000 0.989 0.500) 1.108 6.514 ( 0.000 -5.834 -5.775) 8.209 6.540 ( 0.000 6.037 -3.548) 7.002 6.608 ( 0.000 0.405 0.825) 0.919 6.675 ( 0.000 7.877 -0.046) 7.877 6.734 ( 0.000 -3.809 -2.483) 4.547 6.860 ( 0.000 3.094 -1.450) 3.417 6.876 ( 0.000 1.365 -3.388) 3.653 6.946 ( 0.000 -0.549 1.955) 2.031 6.981 ( 0.000 -4.277 2.328) 4.870 7.088 ( 0.000 2.899 -3.917) 4.873 7.221 ( 0.000 -2.080 -1.809) 2.756 7.245 ( 0.000 -6.739 -0.574) 6.763 7.302 ( 0.000 0.716 8.580) 8.609 7.469 ( 0.000 12.801 3.285) 13.215 7.721 ( 0.000 -10.844 -2.949) 11.237 7.962 ( 0.000 1.523 -7.368) 7.524 8.024 ( 0.000 0.990 0.503) 1.111 8.123 ( 0.000 8.406 -4.920) 9.740 8.404 ( 0.000 -12.625 1.386) 12.700 8.560 ( 0.000 -16.071 -0.136) 16.071 8.699 ( 0.000 -19.063 1.186) 19.100 8.726 ( 0.000 -12.488 -0.523) 12.499 9.154 ( 0.000 -0.239 1.362) 1.383 9.190 ( 0.000 3.581 0.686) 3.646 9.235 ( 0.000 3.654 -1.665) 4.016 9.241 ( 0.000 2.007 0.822) 2.169 9.371 ( 0.000 5.801 1.004) 5.887 9.466 ( 0.000 2.117 0.795) 2.261 10.207 ( 0.000 4.063 10.239) 11.016 10.254 ( 0.000 3.418 11.484) 11.982 10.356 ( 0.000 0.988 6.711) 6.783 10.456 ( 0.000 -0.975 7.646) 7.707 10.560 ( 0.000 7.801 4.165) 8.844 10.633 ( 0.000 5.998 -0.670) 6.036 10.864 ( 0.000 1.132 -0.181) 1.146 10.965 ( 0.000 3.457 3.221) 4.725 11.771 ( 0.000 5.043 -2.655) 5.700 11.880 ( 0.000 12.503 -4.592) 13.320 12.071 ( 0.000 -3.074 -3.892) 4.959 12.309 ( 0.000 3.228 -8.044) 8.668 12.349 ( 0.000 4.935 -4.947) 6.988 12.675 ( 0.000 -5.541 -20.480) 21.216 12.763 ( 0.000 -3.357 2.706) 4.312 12.940 ( 0.000 -4.787 -1.599) 5.047 13.504 ( 0.000 0.515 5.134) 5.160 13.625 ( 0.000 -2.296 2.832) 3.646 14.587 ( 0.000 -0.563 1.082) 1.220 14.772 ( 0.000 -5.328 -5.156) 7.414 19.681 ( 0.000 -0.175 4.318) 4.321 19.692 ( 0.000 -0.340 3.574) 3.590 19.950 ( 0.000 -1.940 0.432) 1.987 19.969 ( 0.000 -1.133 0.400) 1.202 20.502 ( 0.000 1.678 0.158) 1.686 20.557 ( 0.000 8.114 -1.282) 8.214 20.593 ( 0.000 -0.593 -3.099) 3.155 20.836 ( 0.000 -0.401 -9.227) 9.235 21.737 ( 0.000 3.314 4.022) 5.211 21.773 ( 0.000 2.794 1.406) 3.128 21.822 ( 0.000 0.718 4.814) 4.868 21.898 ( 0.000 1.453 1.353) 1.986 21.944 ( 0.000 -0.304 3.318) 3.332 22.160 ( 0.000 -4.336 -1.439) 4.568 22.245 ( 0.000 -2.740 -5.132) 5.818 22.277 ( 0.000 -5.050 -2.827) 5.788 ======================= Grid point 81 (32/45) ======================= q-point: ( 0.25 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 0.596 8.222 1.566) 8.390 1.204 ( -1.387 11.530 5.803) 12.982 1.671 ( 2.412 1.738 16.084) 16.357 1.737 ( -3.425 4.085 -1.513) 5.541 1.795 ( 0.239 -1.316 1.450) 1.972 1.889 ( -2.181 4.996 6.364) 8.379 2.007 ( -0.934 -3.646 -0.822) 3.852 2.212 ( 6.350 5.576 4.694) 9.666 2.310 ( -9.141 -0.042 4.740) 10.297 2.545 ( -1.897 -2.650 7.211) 7.913 2.578 ( -1.775 -1.476 5.672) 6.124 2.642 ( 0.069 -0.568 -8.960) 8.978 2.777 ( 3.061 -4.852 4.668) 7.396 2.810 ( -0.659 -1.157 5.636) 5.791 2.885 ( -1.728 -0.787 10.522) 10.691 2.906 ( -1.446 -2.551 0.315) 2.949 3.093 ( 0.375 8.321 -6.394) 10.501 3.191 ( -1.885 -1.826 5.975) 6.526 3.270 ( 8.822 -0.047 -3.475) 9.482 3.376 ( 3.546 -2.701 1.671) 4.760 3.484 ( -4.131 -3.884 2.597) 6.237 3.606 ( -1.655 -2.643 1.914) 3.659 3.692 ( 2.447 1.205 -0.377) 2.754 3.783 ( -2.055 0.808 4.926) 5.399 3.787 ( -1.884 2.216 9.298) 9.742 3.851 ( 1.778 -4.490 -2.706) 5.536 3.926 ( -0.387 -4.037 -2.131) 4.581 3.993 ( 3.187 -0.706 2.230) 3.953 4.128 ( 0.079 12.003 8.365) 14.631 4.171 ( 4.062 8.214 9.257) 13.026 4.261 ( 3.312 2.483 4.390) 6.034 4.282 ( 5.634 1.553 -4.446) 7.343 4.443 ( 5.076 1.976 5.428) 7.690 4.499 ( 2.694 1.334 -3.397) 4.536 4.573 ( 7.213 4.135 1.340) 8.421 4.652 ( -2.930 2.268 -1.891) 4.160 4.726 ( 0.877 2.727 -10.139) 10.536 4.819 ( 4.141 -0.003 -1.979) 4.590 4.849 ( -0.894 0.570 -6.316) 6.404 4.885 ( -3.258 6.969 -3.245) 8.349 5.013 ( 1.907 8.783 -4.707) 10.145 5.102 ( -7.299 -3.240 1.686) 8.162 5.182 ( -2.678 -10.684 -9.613) 14.620 5.316 ( -4.582 7.273 0.101) 8.597 5.458 ( 7.794 1.574 -4.471) 9.122 5.659 ( -1.137 -0.035 -2.107) 2.394 5.689 ( -4.848 -3.819 5.827) 8.488 5.771 ( -3.570 -3.233 2.437) 5.398 5.865 ( -2.537 -7.854 1.049) 8.320 5.940 ( -0.687 -15.119 5.534) 16.115 5.981 ( -2.772 -7.204 -4.934) 9.161 6.177 ( 4.927 1.047 -1.967) 5.407 6.198 ( -7.845 -3.841 -2.297) 9.032 6.228 ( 0.044 1.904 -0.833) 2.079 6.345 ( -1.433 5.326 -4.358) 7.030 6.371 ( -0.234 2.591 -1.909) 3.227 6.459 ( -5.582 4.821 -2.274) 7.718 6.552 ( -1.193 -0.301 -2.218) 2.537 6.608 ( 1.225 1.156 -3.219) 3.633 6.664 ( -0.795 1.438 -0.883) 1.865 6.730 ( 1.379 4.828 -1.169) 5.155 6.829 ( -2.239 1.800 0.561) 2.927 6.856 ( 1.247 0.807 -2.461) 2.875 6.968 ( -1.915 0.510 0.667) 2.091 7.051 ( 4.650 -4.772 0.898) 6.722 7.106 ( 2.978 -0.974 -2.919) 4.282 7.203 ( -2.328 -6.289 0.011) 6.706 7.241 ( -0.318 -2.418 -2.943) 3.822 7.310 ( 0.337 1.560 8.186) 8.340 7.378 ( -4.362 7.490 4.054) 9.569 7.807 ( 4.305 -8.460 -3.933) 10.275 7.939 ( -1.971 -1.135 -6.563) 6.946 8.071 ( 5.765 3.363 0.436) 6.689 8.279 ( 7.850 2.741 -2.656) 8.728 8.355 ( -3.899 -9.811 2.491) 10.847 8.507 ( -4.538 -15.957 -1.876) 16.696 8.765 ( 9.240 -11.835 2.220) 15.178 8.820 ( 6.682 -11.215 -1.521) 13.142 9.120 ( -3.284 -1.157 1.417) 3.759 9.189 ( -1.506 -0.895 -1.054) 2.045 9.219 ( -1.152 4.234 -0.779) 4.457 9.227 ( -0.806 3.970 -1.019) 4.177 9.348 ( -1.855 4.333 1.406) 4.918 9.416 ( -3.903 2.552 1.190) 4.813 10.217 ( 0.805 4.062 10.412) 11.206 10.250 ( -0.401 3.606 11.364) 11.930 10.387 ( 2.372 0.244 7.293) 7.673 10.450 ( -0.473 -1.195 7.473) 7.583 10.581 ( 1.997 8.959 4.304) 10.138 10.655 ( 1.053 7.647 1.385) 7.843 10.919 ( 4.155 0.433 -0.470) 4.204 11.001 ( 2.138 1.820 1.235) 3.068 11.777 ( 0.803 5.921 -2.059) 6.320 11.862 ( -1.735 11.687 -3.568) 12.342 12.086 ( 1.701 -1.750 -2.478) 3.479 12.291 ( -3.947 3.160 -3.722) 6.278 12.365 ( 4.382 1.289 -10.978) 11.890 12.612 ( -5.884 -5.301 -14.863) 16.841 12.648 ( -6.631 -2.942 -5.157) 8.901 12.691 ( -14.401 -3.569 -0.339) 14.841 13.745 ( 17.698 0.943 4.744) 18.347 13.916 ( 18.957 -2.496 1.344) 19.167 14.486 ( -8.893 -0.963 0.734) 8.975 14.660 ( -9.784 -4.944 -3.743) 11.584 19.713 ( 2.917 -0.066 3.993) 4.946 19.744 ( 4.255 -0.752 2.710) 5.100 19.900 ( -3.737 -1.019 1.416) 4.124 19.947 ( -2.528 -1.919 -0.011) 3.174 20.500 ( 0.172 2.730 0.238) 2.746 20.543 ( -1.144 7.117 -0.690) 7.242 20.635 ( 3.392 -0.723 -4.133) 5.396 20.802 ( -2.913 -0.566 -8.305) 8.820 21.749 ( 0.916 3.379 3.737) 5.121 21.779 ( 0.151 2.588 1.878) 3.201 21.833 ( 1.446 1.360 3.598) 4.110 21.898 ( -0.187 1.652 1.110) 1.999 21.947 ( 0.466 -0.637 3.867) 3.947 22.102 ( -5.611 -2.157 1.764) 6.265 22.221 ( 0.648 -4.954 -4.528) 6.743 22.289 ( -0.579 -4.849 -4.733) 6.801 ======================= Grid point 82 (33/45) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -2.270 10.289 4.412) 11.422 1.160 ( 2.270 10.289 4.412) 11.422 1.682 ( -0.699 4.311 2.892) 5.238 1.682 ( 0.699 4.311 2.892) 5.238 1.853 ( -2.614 -0.780 7.052) 7.561 1.853 ( 2.614 -0.780 7.052) 7.561 2.071 ( -8.533 -0.012 0.959) 8.586 2.071 ( 8.533 -0.012 0.959) 8.586 2.400 ( -8.671 6.874 11.523) 15.976 2.400 ( 8.671 6.874 11.523) 15.976 2.603 ( -2.563 -5.034 -0.920) 5.724 2.603 ( 2.563 -5.034 -0.920) 5.724 2.805 ( -2.474 -7.419 1.090) 7.896 2.805 ( 2.474 -7.419 1.090) 7.896 2.901 ( -2.516 1.691 6.805) 7.450 2.901 ( 2.516 1.691 6.805) 7.450 3.109 ( -2.998 2.620 -4.431) 5.957 3.109 ( 2.998 2.620 -4.431) 5.957 3.403 ( -1.950 -7.360 -0.787) 7.655 3.403 ( 1.950 -7.360 -0.787) 7.655 3.588 ( -8.398 -0.765 5.547) 10.093 3.588 ( 8.398 -0.765 5.547) 10.093 3.664 ( -3.767 0.561 6.123) 7.211 3.664 ( 3.767 0.561 6.123) 7.211 3.830 ( -3.428 1.586 -0.744) 3.850 3.830 ( 3.428 1.586 -0.744) 3.850 4.017 ( -4.722 -4.306 -1.753) 6.627 4.017 ( 4.722 -4.306 -1.753) 6.627 4.145 ( -4.794 11.794 4.043) 13.357 4.145 ( 4.794 11.794 4.043) 13.357 4.336 ( -3.058 6.920 4.165) 8.636 4.336 ( 3.058 6.920 4.165) 8.636 4.487 ( -1.414 -0.740 -2.932) 3.338 4.487 ( 1.414 -0.740 -2.932) 3.338 4.691 ( -2.964 -0.074 -1.176) 3.190 4.691 ( 2.964 -0.074 -1.176) 3.190 4.742 ( -4.704 8.386 1.486) 9.729 4.742 ( 4.704 8.386 1.486) 9.729 4.927 ( -7.006 -2.025 -0.153) 7.294 4.927 ( 7.006 -2.025 -0.153) 7.294 5.008 ( -10.170 -5.470 -6.600) 13.301 5.008 ( 10.170 -5.470 -6.600) 13.301 5.173 ( -10.380 7.165 -5.577) 13.790 5.173 ( 10.380 7.165 -5.577) 13.790 5.565 ( -2.361 0.497 5.755) 6.240 5.565 ( 2.361 0.497 5.755) 6.240 5.708 ( -9.837 -3.586 -5.418) 11.789 5.708 ( 9.837 -3.586 -5.418) 11.789 5.881 ( -5.866 -6.558 -5.783) 10.529 5.881 ( 5.866 -6.558 -5.783) 10.529 6.001 ( -6.450 -11.995 4.467) 14.333 6.001 ( 6.450 -11.995 4.467) 14.333 6.273 ( -1.500 8.356 -3.788) 9.296 6.273 ( 1.500 8.356 -3.788) 9.296 6.315 ( -4.754 2.047 -1.124) 5.296 6.315 ( 4.754 2.047 -1.124) 5.296 6.463 ( -5.045 1.386 -1.266) 5.383 6.463 ( 5.045 1.386 -1.266) 5.383 6.649 ( -1.359 -0.908 -3.383) 3.757 6.649 ( 1.359 -0.908 -3.383) 3.757 6.775 ( -2.428 3.995 0.609) 4.714 6.775 ( 2.428 3.995 0.609) 4.714 6.907 ( -2.990 1.533 0.006) 3.360 6.907 ( 2.990 1.533 0.006) 3.360 7.135 ( -3.159 -6.159 0.487) 6.940 7.135 ( 3.159 -6.159 0.487) 6.940 7.197 ( -3.575 -2.554 -4.386) 6.208 7.197 ( 3.575 -2.554 -4.386) 6.208 7.322 ( -1.196 3.764 7.677) 8.633 7.322 ( 1.196 3.764 7.677) 8.633 7.883 ( -3.059 -5.112 -6.206) 8.603 7.883 ( 3.059 -5.112 -6.206) 8.603 8.222 ( -6.941 -1.781 2.197) 7.495 8.222 ( 6.941 -1.781 2.197) 7.495 8.409 ( -4.264 -9.211 0.004) 10.150 8.409 ( 4.264 -9.211 0.004) 10.150 8.971 ( -3.039 -4.991 -2.185) 6.238 8.971 ( 3.039 -4.991 -2.185) 6.238 9.057 ( -7.142 -6.680 -2.036) 9.989 9.057 ( 7.142 -6.680 -2.036) 9.989 9.215 ( -0.359 4.777 0.089) 4.791 9.215 ( 0.359 4.777 0.089) 4.791 9.341 ( -2.007 3.937 2.372) 5.016 9.341 ( 2.007 3.937 2.372) 5.016 10.236 ( -0.857 3.925 10.916) 11.632 10.236 ( 0.857 3.925 10.916) 11.632 10.432 ( -1.385 -1.037 7.518) 7.715 10.432 ( 1.385 -1.037 7.518) 7.715 10.639 ( -2.574 9.946 4.223) 11.107 10.639 ( 2.574 9.946 4.223) 11.107 11.001 ( -2.510 -0.079 -0.911) 2.672 11.001 ( 2.510 -0.079 -0.911) 2.672 11.812 ( -2.356 8.598 -1.739) 9.083 11.812 ( 2.356 8.598 -1.739) 9.083 12.174 ( -6.231 0.170 -1.674) 6.454 12.174 ( 6.231 0.170 -1.674) 6.454 12.489 ( -5.758 -2.691 -14.910) 16.208 12.489 ( 5.758 -2.691 -14.910) 16.208 12.532 ( -1.534 -2.295 -3.551) 4.498 12.532 ( 1.534 -2.295 -3.551) 4.498 14.115 ( -11.802 1.595 3.988) 12.559 14.115 ( 11.802 1.595 3.988) 12.559 14.395 ( -11.307 -5.067 -2.420) 12.625 14.395 ( 11.307 -5.067 -2.420) 12.625 19.794 ( -3.606 0.042 3.318) 4.900 19.794 ( 3.606 0.042 3.318) 4.900 19.865 ( -4.187 -1.995 0.447) 4.660 19.865 ( 4.187 -1.995 0.447) 4.660 20.515 ( -1.150 4.946 0.043) 5.078 20.515 ( 1.150 4.946 0.043) 5.078 20.721 ( -4.188 -0.790 -6.214) 7.535 20.721 ( 4.188 -0.790 -6.214) 7.535 21.770 ( -0.863 2.836 3.088) 4.281 21.770 ( 0.863 2.836 3.088) 4.281 21.879 ( -1.839 2.423 0.724) 3.127 21.879 ( 1.839 2.423 0.724) 3.127 21.985 ( -3.808 -1.604 4.905) 6.413 21.985 ( 3.808 -1.604 4.905) 6.413 22.256 ( -2.028 -5.221 -4.852) 7.411 22.256 ( 2.028 -5.221 -4.852) 7.411 ======================= Grid point 85 (34/45) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.000 11.708 -1.171) 11.766 1.462 ( 0.000 7.705 2.034) 7.969 1.606 ( 0.000 -7.135 2.904) 7.703 1.698 ( 0.000 -0.409 17.737) 17.742 1.841 ( 0.000 -3.323 -3.188) 4.605 1.897 ( 0.000 -1.507 -1.307) 1.995 2.094 ( 0.000 9.779 14.429) 17.431 2.263 ( 0.000 1.311 -5.730) 5.878 2.370 ( 0.000 -1.364 3.666) 3.911 2.469 ( 0.000 -4.523 3.856) 5.944 2.590 ( 0.000 0.894 15.250) 15.276 2.638 ( 0.000 0.498 -9.165) 9.179 2.639 ( 0.000 -3.407 8.455) 9.115 2.706 ( 0.000 -6.131 3.295) 6.960 3.013 ( 0.000 5.896 7.195) 9.302 3.070 ( 0.000 4.425 -4.158) 6.072 3.110 ( 0.000 2.320 9.491) 9.770 3.155 ( 0.000 0.180 -12.763) 12.764 3.345 ( 0.000 9.539 -0.686) 9.564 3.406 ( 0.000 3.044 6.727) 7.383 3.501 ( 0.000 -4.767 6.220) 7.837 3.514 ( 0.000 -5.429 1.592) 5.658 3.519 ( 0.000 -9.658 1.999) 9.862 3.554 ( 0.000 -7.614 4.817) 9.010 3.881 ( 0.000 2.252 -10.132) 10.379 3.909 ( 0.000 0.662 -8.717) 8.742 3.955 ( 0.000 2.071 8.515) 8.763 3.974 ( 0.000 0.161 10.387) 10.388 4.136 ( 0.000 0.811 -3.433) 3.527 4.163 ( 0.000 0.028 -3.899) 3.899 4.281 ( 0.000 6.084 0.871) 6.146 4.317 ( 0.000 2.679 -2.631) 3.755 4.501 ( 0.000 8.244 9.748) 12.766 4.587 ( 0.000 1.115 2.479) 2.718 4.591 ( 0.000 9.483 6.578) 11.541 4.658 ( 0.000 0.577 -1.011) 1.164 4.670 ( 0.000 -0.476 -3.669) 3.700 4.773 ( 0.000 -9.943 -6.246) 11.742 4.970 ( 0.000 7.332 -5.450) 9.136 5.001 ( 0.000 8.945 -1.108) 9.013 5.091 ( 0.000 -5.755 -2.107) 6.128 5.214 ( 0.000 8.148 -1.658) 8.315 5.219 ( 0.000 6.519 -1.302) 6.648 5.336 ( 0.000 -12.659 4.678) 13.496 5.507 ( 0.000 -0.271 -6.965) 6.970 5.534 ( 0.000 4.171 4.877) 6.417 5.637 ( 0.000 -11.451 3.926) 12.106 5.673 ( 0.000 -1.926 -3.273) 3.797 5.694 ( 0.000 -4.652 5.827) 7.456 5.812 ( 0.000 -12.743 -10.928) 16.787 5.940 ( 0.000 6.905 10.883) 12.889 6.117 ( 0.000 -4.833 -1.648) 5.106 6.158 ( 0.000 -1.487 -5.328) 5.532 6.162 ( 0.000 -6.836 0.805) 6.883 6.431 ( 0.000 1.968 -1.736) 2.625 6.465 ( 0.000 0.300 -5.710) 5.718 6.567 ( 0.000 4.427 0.600) 4.468 6.613 ( 0.000 0.423 -1.447) 1.508 6.678 ( 0.000 6.204 3.035) 6.906 6.764 ( 0.000 6.199 -1.679) 6.422 6.843 ( 0.000 -6.633 2.422) 7.061 6.867 ( 0.000 5.897 6.533) 8.801 6.893 ( 0.000 0.703 -3.476) 3.547 6.898 ( 0.000 0.192 -5.675) 5.678 6.962 ( 0.000 3.832 -8.921) 9.709 7.101 ( 0.000 -6.773 3.282) 7.526 7.143 ( 0.000 1.761 -6.481) 6.716 7.179 ( 0.000 -1.815 -5.170) 5.479 7.313 ( 0.000 2.683 7.717) 8.170 7.489 ( 0.000 -12.932 0.696) 12.951 7.744 ( 0.000 14.233 -2.963) 14.538 7.952 ( 0.000 -4.676 -8.840) 10.001 8.069 ( 0.000 3.475 4.392) 5.600 8.166 ( 0.000 -7.776 2.068) 8.047 8.235 ( 0.000 -2.297 0.938) 2.481 8.349 ( 0.000 1.718 -2.301) 2.872 8.367 ( 0.000 -12.271 3.212) 12.685 8.501 ( 0.000 -10.068 -2.057) 10.276 9.154 ( 0.000 0.705 0.474) 0.849 9.181 ( 0.000 -1.732 -0.853) 1.931 9.280 ( 0.000 2.024 -1.008) 2.262 9.301 ( 0.000 0.764 -1.742) 1.902 9.456 ( 0.000 2.743 -0.028) 2.743 9.484 ( 0.000 -0.300 0.089) 0.313 10.299 ( 0.000 4.707 11.411) 12.344 10.337 ( 0.000 4.568 11.265) 12.156 10.361 ( 0.000 -1.255 10.329) 10.405 10.415 ( 0.000 -3.181 9.481) 10.000 10.709 ( 0.000 6.163 2.051) 6.495 10.749 ( 0.000 3.346 -0.705) 3.420 10.894 ( 0.000 2.759 5.726) 6.356 10.970 ( 0.000 -3.018 7.601) 8.178 11.878 ( 0.000 5.883 -6.406) 8.697 11.989 ( 0.000 -5.225 -7.591) 9.216 12.187 ( 0.000 16.539 -17.498) 24.077 12.378 ( 0.000 1.452 -6.370) 6.534 12.458 ( 0.000 4.003 -5.172) 6.541 12.523 ( 0.000 -8.550 -18.311) 20.209 12.706 ( 0.000 -0.171 2.622) 2.627 12.807 ( 0.000 -8.095 -0.809) 8.135 13.525 ( 0.000 1.791 4.483) 4.827 13.572 ( 0.000 -2.832 3.600) 4.581 14.593 ( 0.000 1.694 0.388) 1.738 14.661 ( 0.000 -5.190 -1.770) 5.484 19.679 ( 0.000 0.091 4.076) 4.077 19.684 ( 0.000 -0.379 3.779) 3.798 19.929 ( 0.000 -0.066 1.240) 1.242 19.943 ( 0.000 -1.260 0.863) 1.527 20.540 ( 0.000 2.023 -0.957) 2.238 20.574 ( 0.000 -1.386 -2.171) 2.576 20.713 ( 0.000 6.913 -6.130) 9.240 20.808 ( 0.000 -2.883 -8.450) 8.928 21.813 ( 0.000 3.129 5.851) 6.635 21.827 ( 0.000 1.088 5.194) 5.306 21.860 ( 0.000 4.203 2.514) 4.897 21.923 ( 0.000 0.003 1.165) 1.165 21.942 ( 0.000 1.311 0.596) 1.440 22.044 ( 0.000 -6.923 -1.553) 7.095 22.185 ( 0.000 -2.844 -2.430) 3.741 22.189 ( 0.000 -2.439 -3.575) 4.328 ======================= Grid point 86 (35/45) ======================= q-point: ( 0.25 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 2.108 11.892 0.604) 12.092 1.455 ( -1.201 11.429 3.938) 12.148 1.586 ( -0.627 -9.777 2.703) 10.163 1.688 ( -1.829 -5.583 13.442) 14.669 1.856 ( 2.404 2.874 -1.173) 3.927 1.924 ( 2.046 1.052 -3.313) 4.033 2.085 ( -2.212 7.507 6.784) 10.357 2.222 ( -5.971 -4.752 -3.450) 8.375 2.385 ( 3.724 6.101 5.890) 9.262 2.480 ( 0.090 -2.828 8.584) 9.038 2.573 ( -2.321 1.874 7.616) 8.179 2.610 ( 1.610 -1.821 -3.497) 4.259 2.649 ( -1.365 -5.810 3.303) 6.821 2.690 ( 1.513 -6.674 13.608) 15.232 2.941 ( -4.287 5.277 7.412) 10.058 2.981 ( -6.700 3.326 5.959) 9.563 3.178 ( 2.786 1.424 3.049) 4.369 3.210 ( -2.886 0.923 -5.261) 6.072 3.258 ( -1.554 -0.391 -3.344) 3.708 3.308 ( -1.190 -3.874 0.223) 4.059 3.442 ( 1.898 1.039 1.489) 2.627 3.511 ( 2.256 -5.784 2.308) 6.623 3.696 ( 7.558 1.176 3.172) 8.280 3.755 ( 7.900 -3.959 -1.633) 8.986 3.813 ( -3.397 3.311 -1.955) 5.131 3.848 ( -3.885 0.392 3.624) 5.328 3.908 ( -2.793 1.090 -0.916) 3.135 3.954 ( -0.110 -2.920 -3.204) 4.336 4.221 ( 4.626 0.659 -0.973) 4.773 4.259 ( 6.741 -2.580 -4.464) 8.487 4.358 ( 6.254 8.244 6.474) 12.206 4.380 ( 4.534 6.750 -0.814) 8.172 4.559 ( -3.084 4.313 -1.547) 5.524 4.595 ( 1.389 5.121 4.946) 7.254 4.641 ( 1.737 3.411 -1.910) 4.278 4.692 ( 4.144 0.687 3.778) 5.650 4.735 ( 6.833 -0.492 -4.266) 8.070 4.764 ( 1.941 -5.572 -4.088) 7.179 4.941 ( -1.739 9.046 1.443) 9.324 4.985 ( -2.042 4.544 0.051) 4.982 5.031 ( -5.077 -2.975 0.504) 5.906 5.119 ( -6.416 7.505 -3.604) 10.511 5.211 ( -0.345 3.412 -0.123) 3.432 5.382 ( 0.505 -11.435 0.927) 11.484 5.489 ( 0.350 6.411 -0.158) 6.422 5.535 ( 1.566 -4.080 -1.340) 4.571 5.591 ( -1.563 -11.741 6.524) 13.523 5.655 ( -1.167 -3.418 -4.451) 5.732 5.691 ( -1.451 -1.104 3.667) 4.095 5.783 ( -3.349 -6.307 -2.459) 7.553 5.877 ( -4.678 1.044 -0.181) 4.796 6.002 ( -9.893 -10.685 2.639) 14.799 6.202 ( 4.833 1.120 -3.466) 6.052 6.227 ( 6.071 -1.192 -3.952) 7.342 6.434 ( -0.776 2.799 -1.584) 3.309 6.479 ( -0.437 -0.297 -4.340) 4.372 6.560 ( -1.263 5.101 0.084) 5.256 6.596 ( -1.252 6.398 -0.945) 6.587 6.680 ( -0.569 6.291 1.123) 6.416 6.719 ( -3.163 2.819 -1.666) 4.553 6.788 ( -3.084 -3.394 4.377) 6.339 6.844 ( -1.293 1.955 -0.825) 2.485 6.865 ( 1.062 -4.119 4.115) 5.919 6.926 ( 1.635 2.963 -3.499) 4.868 7.022 ( 2.573 -1.705 -6.739) 7.412 7.064 ( -2.019 -4.737 1.408) 5.338 7.110 ( -2.026 0.907 -5.504) 5.934 7.174 ( -1.349 -4.047 -5.700) 7.119 7.360 ( 3.699 5.810 5.843) 9.032 7.518 ( 0.850 -1.756 -1.639) 2.548 7.655 ( -3.408 1.332 -0.730) 3.731 7.845 ( -6.722 -9.737 -5.803) 13.178 8.136 ( 3.799 2.256 1.400) 4.635 8.197 ( 0.731 -6.578 0.738) 6.660 8.250 ( 0.481 -0.730 2.624) 2.766 8.320 ( -2.720 -3.739 1.525) 4.869 8.591 ( 16.934 -3.256 -1.339) 17.296 8.640 ( 12.079 -6.679 -2.032) 13.952 9.109 ( -4.884 0.503 -0.012) 4.910 9.140 ( -4.412 -2.524 -1.354) 5.260 9.278 ( 0.329 2.659 -1.066) 2.884 9.301 ( 0.284 1.226 -1.858) 2.244 9.408 ( -3.678 1.910 0.105) 4.146 9.434 ( -3.861 -0.572 -0.094) 3.905 10.309 ( 0.798 4.795 11.469) 12.457 10.336 ( -0.120 4.552 11.487) 12.357 10.380 ( 1.246 -1.745 10.716) 10.928 10.412 ( -0.212 -2.887 9.652) 10.077 10.752 ( 3.678 7.294 2.682) 8.598 10.799 ( 3.854 4.527 0.584) 5.974 10.924 ( 1.832 1.015 4.713) 5.157 10.990 ( 0.842 -3.228 5.737) 6.636 11.906 ( 2.770 6.791 -6.570) 9.847 12.021 ( 3.090 -4.575 -6.557) 8.572 12.148 ( -4.341 15.279 -15.424) 22.141 12.365 ( -8.019 -0.888 -8.306) 11.579 12.392 ( 0.855 2.737 -5.710) 6.389 12.477 ( -3.369 -6.277 -11.319) 13.374 12.576 ( -7.015 -2.998 -2.552) 8.044 12.603 ( -11.025 -4.649 -0.909) 12.000 13.781 ( 18.458 2.848 3.375) 18.979 13.850 ( 19.229 -3.901 1.858) 19.708 14.487 ( -9.586 1.600 0.640) 9.739 14.554 ( -9.555 -5.082 -1.058) 10.874 19.715 ( 3.144 0.342 3.660) 4.837 19.727 ( 3.655 -0.816 3.149) 4.893 19.891 ( -3.256 0.311 1.716) 3.693 19.911 ( -2.936 -1.622 1.057) 3.517 20.560 ( 1.882 3.053 -1.453) 3.870 20.609 ( 2.954 -1.870 -2.928) 4.561 20.684 ( -2.484 6.267 -5.102) 8.454 20.772 ( -3.046 -2.836 -7.328) 8.427 21.821 ( 0.702 3.130 4.964) 5.910 21.847 ( 0.679 2.915 3.140) 4.338 21.862 ( 1.094 1.499 4.650) 5.007 21.920 ( -0.342 -0.915 1.697) 1.958 21.949 ( 0.827 2.870 0.190) 2.993 22.053 ( 0.222 -4.203 -1.185) 4.372 22.120 ( -3.373 -1.916 -1.987) 4.359 22.181 ( -1.899 -5.537 -3.355) 6.747 ======================= Grid point 87 (36/45) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -3.632 12.772 4.048) 13.881 1.395 ( 3.632 12.772 4.048) 13.881 1.620 ( -3.359 -9.466 5.713) 11.556 1.620 ( 3.359 -9.466 5.713) 11.556 1.939 ( -3.033 8.131 -1.658) 8.835 1.939 ( 3.033 8.131 -1.658) 8.835 2.065 ( -4.627 -2.946 0.554) 5.514 2.065 ( 4.627 -2.946 0.554) 5.514 2.497 ( -0.901 0.656 7.323) 7.407 2.497 ( 0.901 0.656 7.323) 7.407 2.532 ( -5.868 -1.588 3.943) 7.246 2.532 ( 5.868 -1.588 3.943) 7.246 2.726 ( -6.177 3.663 5.550) 9.076 2.726 ( 6.177 3.663 5.550) 9.076 2.865 ( -5.698 -6.335 12.113) 14.810 2.865 ( 5.698 -6.335 12.113) 14.810 3.171 ( -1.153 4.028 -1.175) 4.351 3.171 ( 1.153 4.028 -1.175) 4.351 3.269 ( -2.186 -6.060 -0.957) 6.513 3.269 ( 2.186 -6.060 -0.957) 6.513 3.609 ( -9.690 2.523 2.072) 10.226 3.609 ( 9.690 2.523 2.072) 10.226 3.653 ( -8.569 -1.535 1.873) 8.904 3.653 ( 8.569 -1.535 1.873) 8.904 3.871 ( -1.252 2.612 -4.123) 5.039 3.871 ( 1.252 2.612 -4.123) 5.039 3.933 ( -3.712 -3.796 -4.207) 6.774 3.933 ( 3.712 -3.796 -4.207) 6.774 4.327 ( -7.365 6.563 -4.578) 10.875 4.327 ( 7.365 6.563 -4.578) 10.875 4.419 ( -5.892 -0.749 1.096) 6.039 4.419 ( 5.892 -0.749 1.096) 6.039 4.568 ( -7.549 6.766 3.216) 10.636 4.568 ( 7.549 6.766 3.216) 10.636 4.655 ( -4.127 -2.968 0.821) 5.149 4.655 ( 4.127 -2.968 0.821) 5.149 4.874 ( -6.383 1.111 1.673) 6.692 4.874 ( 6.383 1.111 1.673) 6.692 4.916 ( -4.529 -3.112 -5.001) 7.430 4.916 ( 4.529 -3.112 -5.001) 7.430 4.996 ( -5.384 14.646 3.038) 15.897 4.996 ( 5.384 14.646 3.038) 15.897 5.272 ( -6.805 -4.171 1.181) 8.069 5.272 ( 6.805 -4.171 1.181) 8.069 5.544 ( -3.001 -2.170 1.333) 3.936 5.544 ( 3.001 -2.170 1.333) 3.936 5.628 ( -4.046 -3.666 -3.464) 6.466 5.628 ( 4.046 -3.666 -3.464) 6.466 5.716 ( -3.139 -3.022 3.538) 5.613 5.716 ( 3.139 -3.022 3.538) 5.613 5.805 ( -4.612 -7.806 -1.260) 9.154 5.805 ( 4.612 -7.806 -1.260) 9.154 6.342 ( -6.058 2.381 -3.674) 7.475 6.342 ( 6.058 2.381 -3.674) 7.475 6.387 ( -6.568 -1.080 -4.538) 8.056 6.387 ( 6.568 -1.080 -4.538) 8.056 6.561 ( -1.845 9.331 1.379) 9.611 6.561 ( 1.845 9.331 1.379) 9.611 6.676 ( -0.976 0.670 0.490) 1.281 6.676 ( 0.976 0.670 0.490) 1.281 6.794 ( -2.236 1.292 2.996) 3.955 6.794 ( 2.236 1.292 2.996) 3.955 6.921 ( -2.477 -5.259 0.452) 5.831 6.921 ( 2.477 -5.259 0.452) 5.831 7.039 ( -1.310 1.075 -2.864) 3.328 7.039 ( 1.310 1.075 -2.864) 3.328 7.124 ( -2.796 -4.874 -6.121) 8.309 7.124 ( 2.796 -4.874 -6.121) 8.309 7.455 ( -4.764 10.705 1.586) 11.824 7.455 ( 4.764 10.705 1.586) 11.824 7.704 ( -5.772 -12.859 -3.573) 14.540 7.704 ( 5.772 -12.859 -3.573) 14.540 8.204 ( -1.486 0.451 1.794) 2.372 8.204 ( 1.486 0.451 1.794) 2.372 8.255 ( -2.075 -5.198 1.368) 5.762 8.255 ( 2.075 -5.198 1.368) 5.762 8.917 ( -7.826 -0.327 -1.518) 7.979 8.917 ( 7.826 -0.327 -1.518) 7.979 8.953 ( -9.454 -3.827 -2.264) 10.448 8.953 ( 9.454 -3.827 -2.264) 10.448 9.302 ( -1.246 4.167 -0.681) 4.402 9.302 ( 1.246 4.167 -0.681) 4.402 9.363 ( -1.391 -1.545 -0.127) 2.083 9.363 ( 1.391 -1.545 -0.127) 2.083 10.327 ( -0.700 4.847 11.604) 12.595 10.327 ( 0.700 4.847 11.604) 12.595 10.403 ( -0.763 -2.595 10.398) 10.744 10.403 ( 0.763 -2.595 10.398) 10.744 10.835 ( -2.312 9.186 3.584) 10.128 10.835 ( 2.312 9.186 3.584) 10.128 10.967 ( -2.654 -4.088 2.762) 5.602 10.967 ( 2.654 -4.088 2.762) 5.602 12.007 ( -6.410 10.062 -8.178) 14.464 12.007 ( 6.410 10.062 -8.178) 14.464 12.150 ( -8.786 -3.801 -5.887) 11.238 12.150 ( 8.786 -3.801 -5.887) 11.238 12.444 ( -2.940 -0.828 -9.376) 9.861 12.444 ( 2.940 -0.828 -9.376) 9.861 12.474 ( -2.089 -3.135 -4.676) 6.005 12.474 ( 2.089 -3.135 -4.676) 6.005 14.170 ( -11.791 4.253 2.262) 12.737 14.170 ( 11.791 4.253 2.262) 12.737 14.277 ( -11.525 -6.377 -0.179) 13.172 14.277 ( 11.525 -6.377 -0.179) 13.172 19.801 ( -3.760 0.793 2.780) 4.743 19.801 ( 3.760 0.793 2.780) 4.743 19.826 ( -4.009 -1.766 1.824) 4.745 19.826 ( 4.009 -1.766 1.824) 4.745 20.617 ( -3.137 4.867 -2.939) 6.493 20.617 ( 3.137 4.867 -2.939) 6.493 20.690 ( -4.092 -2.590 -5.021) 6.975 20.690 ( 4.092 -2.590 -5.021) 6.975 21.838 ( -0.747 3.823 3.475) 5.220 21.838 ( 0.747 3.823 3.475) 5.220 21.903 ( -1.453 -2.077 3.496) 4.318 21.903 ( 1.453 -2.077 3.496) 4.318 21.995 ( -3.632 4.835 0.107) 6.048 21.995 ( 3.632 4.835 0.107) 6.048 22.126 ( -2.536 -7.512 -2.865) 8.430 22.126 ( 2.536 -7.512 -2.865) 8.430 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 0.000 4.854) 4.854 1.178 ( 0.000 0.000 -0.160) 0.160 1.664 ( 0.000 0.000 0.789) 0.789 1.753 ( 0.000 0.000 -7.558) 7.558 1.892 ( 0.000 0.000 1.033) 1.033 1.901 ( 0.000 0.000 3.323) 3.323 2.138 ( 0.000 0.000 9.192) 9.192 2.296 ( 0.000 0.000 13.558) 13.558 2.372 ( 0.000 0.000 -13.008) 13.008 2.518 ( 0.000 0.000 -9.080) 9.080 2.570 ( 0.000 0.000 8.274) 8.274 2.712 ( 0.000 0.000 6.557) 6.557 2.792 ( 0.000 0.000 -3.898) 3.898 2.835 ( 0.000 0.000 1.587) 1.587 2.851 ( 0.000 0.000 1.529) 1.529 2.943 ( 0.000 0.000 -7.419) 7.419 3.193 ( 0.000 0.000 15.285) 15.285 3.288 ( 0.000 0.000 1.144) 1.144 3.303 ( 0.000 0.000 -0.654) 0.654 3.445 ( 0.000 0.000 -10.667) 10.667 3.550 ( 0.000 0.000 9.987) 9.987 3.647 ( 0.000 0.000 -1.626) 1.626 3.682 ( 0.000 0.000 0.718) 0.718 3.707 ( 0.000 0.000 -1.952) 1.952 3.736 ( 0.000 0.000 -8.220) 8.220 3.766 ( 0.000 0.000 -6.748) 6.748 3.952 ( 0.000 0.000 9.772) 9.772 4.057 ( 0.000 0.000 3.074) 3.074 4.204 ( 0.000 0.000 11.942) 11.942 4.267 ( 0.000 0.000 5.944) 5.944 4.374 ( 0.000 0.000 -10.403) 10.403 4.401 ( 0.000 0.000 -1.248) 1.248 4.404 ( 0.000 0.000 6.930) 6.930 4.432 ( 0.000 0.000 5.980) 5.980 4.507 ( 0.000 0.000 -5.778) 5.778 4.512 ( 0.000 0.000 4.599) 4.599 4.536 ( 0.000 0.000 -14.014) 14.014 4.538 ( 0.000 0.000 0.309) 0.309 4.870 ( 0.000 0.000 5.893) 5.893 4.907 ( 0.000 0.000 10.437) 10.437 4.936 ( 0.000 0.000 -1.126) 1.126 4.957 ( 0.000 0.000 -2.734) 2.734 5.249 ( 0.000 0.000 2.161) 2.161 5.449 ( 0.000 0.000 3.314) 3.314 5.455 ( 0.000 0.000 -4.770) 4.770 5.515 ( 0.000 0.000 12.057) 12.057 5.690 ( 0.000 0.000 -22.184) 22.184 5.804 ( 0.000 0.000 -15.607) 15.607 5.997 ( 0.000 0.000 4.060) 4.060 5.999 ( 0.000 0.000 3.302) 3.302 6.148 ( 0.000 0.000 3.495) 3.495 6.159 ( 0.000 0.000 -1.536) 1.536 6.196 ( 0.000 0.000 -0.724) 0.724 6.204 ( 0.000 0.000 6.240) 6.240 6.215 ( 0.000 0.000 -5.839) 5.839 6.341 ( 0.000 0.000 -4.860) 4.860 6.434 ( 0.000 0.000 -0.050) 0.050 6.470 ( 0.000 0.000 -4.549) 4.549 6.633 ( 0.000 0.000 0.797) 0.797 6.658 ( 0.000 0.000 4.275) 4.275 6.722 ( 0.000 0.000 -6.469) 6.469 6.756 ( 0.000 0.000 -5.117) 5.117 6.857 ( 0.000 0.000 5.577) 5.577 6.955 ( 0.000 0.000 -3.570) 3.570 7.041 ( 0.000 0.000 4.336) 4.336 7.082 ( 0.000 0.000 0.037) 0.037 7.233 ( 0.000 0.000 -0.414) 0.414 7.267 ( 0.000 0.000 -2.767) 2.767 7.514 ( 0.000 0.000 13.926) 13.926 7.542 ( 0.000 0.000 12.158) 12.158 7.751 ( 0.000 0.000 -9.228) 9.228 7.765 ( 0.000 0.000 -11.389) 11.389 7.934 ( 0.000 0.000 1.597) 1.597 7.981 ( 0.000 0.000 -2.555) 2.555 8.627 ( 0.000 0.000 3.225) 3.225 8.717 ( 0.000 0.000 -5.103) 5.103 8.906 ( 0.000 0.000 0.886) 0.886 8.919 ( 0.000 0.000 -0.433) 0.433 9.111 ( 0.000 0.000 1.395) 1.395 9.134 ( 0.000 0.000 -0.819) 0.819 9.216 ( 0.000 0.000 0.806) 0.806 9.226 ( 0.000 0.000 -0.066) 0.066 9.334 ( 0.000 0.000 3.416) 3.416 9.404 ( 0.000 0.000 -3.004) 3.004 10.341 ( 0.000 0.000 8.131) 8.131 10.426 ( 0.000 0.000 9.179) 9.179 10.452 ( 0.000 0.000 4.907) 4.907 10.458 ( 0.000 0.000 -3.100) 3.100 10.531 ( 0.000 0.000 -3.018) 3.018 10.543 ( 0.000 0.000 -1.883) 1.883 10.827 ( 0.000 0.000 0.248) 0.248 10.856 ( 0.000 0.000 -2.378) 2.378 11.805 ( 0.000 0.000 8.546) 8.546 11.960 ( 0.000 0.000 15.070) 15.070 12.022 ( 0.000 0.000 -12.831) 12.831 12.134 ( 0.000 0.000 2.582) 2.582 12.201 ( 0.000 0.000 -4.315) 4.315 12.318 ( 0.000 0.000 -20.580) 20.580 12.866 ( 0.000 0.000 3.995) 3.995 12.941 ( 0.000 0.000 -3.346) 3.346 13.598 ( 0.000 0.000 4.394) 4.394 13.659 ( 0.000 0.000 -1.474) 1.474 14.633 ( 0.000 0.000 2.823) 2.823 14.710 ( 0.000 0.000 -5.108) 5.108 19.745 ( 0.000 0.000 1.724) 1.724 19.747 ( 0.000 0.000 1.480) 1.480 19.965 ( 0.000 0.000 -0.083) 0.083 19.974 ( 0.000 0.000 -0.680) 0.680 20.493 ( 0.000 0.000 1.645) 1.645 20.536 ( 0.000 0.000 -2.767) 2.767 20.548 ( 0.000 0.000 4.992) 4.992 20.670 ( 0.000 0.000 -7.513) 7.513 21.751 ( 0.000 0.000 1.317) 1.317 21.760 ( 0.000 0.000 0.290) 0.290 21.883 ( 0.000 0.000 2.126) 2.126 21.899 ( 0.000 0.000 0.271) 0.271 22.047 ( 0.000 0.000 5.512) 5.512 22.157 ( 0.000 0.000 -5.656) 5.656 22.207 ( 0.000 0.000 1.400) 1.400 22.260 ( 0.000 0.000 -3.521) 3.521 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.932 0.000 4.864) 4.952 1.170 ( -0.738 0.000 0.979) 1.226 1.613 ( -3.651 0.000 -0.845) 3.748 1.666 ( -5.995 0.000 -4.974) 7.790 1.913 ( 1.888 0.000 0.927) 2.104 1.941 ( 3.215 0.000 -0.565) 3.264 2.118 ( -0.665 0.000 12.475) 12.493 2.362 ( -2.075 0.000 -10.001) 10.214 2.371 ( 5.698 0.000 10.885) 12.286 2.514 ( -3.845 0.000 9.083) 9.864 2.537 ( 0.723 0.000 -5.711) 5.756 2.706 ( -6.882 0.000 -1.851) 7.126 2.840 ( 6.604 0.000 -2.199) 6.960 2.861 ( 1.349 0.000 2.632) 2.958 2.876 ( 3.045 0.000 0.324) 3.062 2.916 ( -1.162 0.000 -4.505) 4.652 3.114 ( -5.578 0.000 11.717) 12.977 3.264 ( -10.816 0.000 -2.189) 11.035 3.336 ( 7.854 0.000 1.965) 8.096 3.396 ( 8.067 0.000 -3.911) 8.965 3.586 ( 0.630 0.000 2.251) 2.338 3.630 ( -2.188 0.000 -0.078) 2.189 3.637 ( 1.126 0.000 7.125) 7.214 3.749 ( 0.220 0.000 0.920) 0.946 3.812 ( 4.620 0.000 -4.855) 6.702 3.844 ( 3.316 0.000 -11.809) 12.266 3.899 ( -1.655 0.000 2.329) 2.858 4.110 ( -2.244 0.000 -10.703) 10.935 4.176 ( -2.903 0.000 8.514) 8.996 4.214 ( -3.352 0.000 6.155) 7.009 4.342 ( -4.204 0.000 9.134) 10.055 4.393 ( -4.203 0.000 3.972) 5.783 4.404 ( 6.679 0.000 4.403) 8.000 4.464 ( 3.613 0.000 0.063) 3.613 4.552 ( 4.452 0.000 -4.613) 6.411 4.571 ( 5.354 0.000 3.228) 6.252 4.616 ( 7.614 0.000 -1.888) 7.845 4.633 ( 4.335 0.000 -10.293) 11.169 4.851 ( -1.976 0.000 7.824) 8.069 4.912 ( 1.028 0.000 4.670) 4.781 5.009 ( 5.745 0.000 1.971) 6.073 5.063 ( 6.620 0.000 -10.014) 12.005 5.192 ( -3.842 0.000 8.824) 9.624 5.347 ( -3.658 0.000 9.610) 10.283 5.437 ( -5.408 0.000 10.068) 11.428 5.571 ( 4.636 0.000 -7.767) 9.046 5.681 ( -1.340 0.000 -17.145) 17.198 5.713 ( -8.205 0.000 -16.026) 18.004 5.856 ( -6.773 0.000 3.572) 7.657 5.911 ( -6.753 0.000 -1.742) 6.974 6.148 ( 0.122 0.000 4.403) 4.405 6.178 ( -0.961 0.000 5.085) 5.175 6.185 ( -2.685 0.000 2.538) 3.695 6.236 ( 2.313 0.000 0.029) 2.313 6.265 ( -1.723 0.000 -4.355) 4.684 6.326 ( -1.390 0.000 -0.863) 1.636 6.332 ( -1.043 0.000 -5.020) 5.127 6.435 ( -5.471 0.000 -10.258) 11.626 6.568 ( -0.489 0.000 1.191) 1.287 6.627 ( -4.203 0.000 -3.911) 5.741 6.683 ( 2.241 0.000 4.221) 4.779 6.769 ( 0.703 0.000 -3.341) 3.414 6.841 ( -0.937 0.000 4.010) 4.118 6.925 ( -2.508 0.000 -3.218) 4.080 7.116 ( 4.226 0.000 1.452) 4.469 7.136 ( 3.996 0.000 -0.189) 4.000 7.242 ( 0.159 0.000 0.037) 0.163 7.262 ( -0.681 0.000 -1.391) 1.549 7.515 ( 0.124 0.000 13.643) 13.643 7.534 ( -0.603 0.000 12.386) 12.401 7.751 ( 0.020 0.000 -9.589) 9.589 7.761 ( -0.312 0.000 -11.090) 11.094 8.074 ( 11.066 0.000 4.208) 11.839 8.165 ( 12.623 0.000 -4.476) 13.393 8.556 ( -6.066 0.000 3.936) 7.231 8.640 ( -6.303 0.000 -4.158) 7.551 8.941 ( 2.242 0.000 -0.702) 2.350 8.943 ( 2.841 0.000 -0.593) 2.902 9.121 ( 0.797 0.000 1.176) 1.421 9.139 ( 0.385 0.000 -0.649) 0.755 9.204 ( -0.852 0.000 0.842) 1.198 9.214 ( -0.943 0.000 -0.054) 0.944 9.308 ( -2.253 0.000 2.163) 3.123 9.355 ( -3.924 0.000 -2.025) 4.415 10.356 ( 1.232 0.000 8.315) 8.406 10.416 ( -0.932 0.000 9.040) 9.088 10.473 ( 1.270 0.000 -2.925) 3.189 10.497 ( 3.616 0.000 4.365) 5.668 10.533 ( -0.906 0.000 -2.086) 2.274 10.558 ( 1.825 0.000 -1.742) 2.523 10.879 ( 3.639 0.000 -0.264) 3.649 10.902 ( 3.070 0.000 -2.491) 3.954 11.825 ( 1.815 0.000 9.730) 9.898 11.934 ( -2.152 0.000 13.852) 14.018 12.071 ( 4.068 0.000 -13.760) 14.348 12.127 ( 0.098 0.000 2.168) 2.170 12.183 ( -1.128 0.000 -3.499) 3.676 12.278 ( -3.549 0.000 -19.604) 19.922 12.683 ( -11.626 0.000 1.330) 11.701 12.711 ( -14.272 0.000 -1.317) 14.333 13.843 ( 17.348 0.000 5.183) 18.106 13.925 ( 18.053 0.000 -2.828) 18.273 14.534 ( -8.809 0.000 3.030) 9.316 14.613 ( -8.684 0.000 -4.842) 9.943 19.774 ( 2.629 0.000 1.891) 3.239 19.786 ( 3.272 0.000 0.707) 3.347 19.928 ( -2.988 0.000 0.878) 3.115 19.949 ( -2.449 0.000 -1.197) 2.726 20.497 ( 0.399 0.000 2.240) 2.275 20.528 ( -0.673 0.000 2.654) 2.738 20.568 ( 1.665 0.000 -1.680) 2.366 20.653 ( -1.490 0.000 -6.823) 6.984 21.763 ( 1.029 0.000 1.482) 1.804 21.774 ( 1.068 0.000 0.314) 1.113 21.869 ( -0.954 0.000 1.818) 2.054 21.888 ( -0.997 0.000 -0.161) 1.010 22.059 ( 1.168 0.000 5.392) 5.517 22.153 ( -1.547 0.000 -2.332) 2.798 22.186 ( -0.247 0.000 -0.061) 0.254 22.246 ( -1.291 0.000 -4.254) 4.446 ======================= Grid point 102 (39/45) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -1.643 0.000 3.677) 4.027 1.143 ( 1.643 0.000 3.677) 4.027 1.574 ( -1.307 0.000 -3.027) 3.297 1.574 ( 1.307 0.000 -3.027) 3.297 1.961 ( -1.892 0.000 -0.985) 2.134 1.961 ( 1.892 0.000 -0.985) 2.134 2.208 ( -9.000 0.000 9.657) 13.201 2.208 ( 9.000 0.000 9.657) 13.201 2.496 ( -4.737 0.000 4.513) 6.542 2.496 ( 4.737 0.000 4.513) 6.542 2.544 ( -6.134 0.000 -6.138) 8.677 2.544 ( 6.134 0.000 -6.138) 8.677 2.909 ( -2.028 0.000 1.458) 2.498 2.909 ( 2.028 0.000 1.458) 2.498 2.910 ( -0.562 0.000 -0.918) 1.076 2.910 ( 0.562 0.000 -0.918) 1.076 3.075 ( -4.732 0.000 2.580) 5.390 3.075 ( 4.732 0.000 2.580) 5.390 3.524 ( -4.903 0.000 0.958) 4.996 3.524 ( 4.903 0.000 0.958) 4.996 3.599 ( -0.864 0.000 0.339) 0.928 3.599 ( 0.864 0.000 0.339) 0.928 3.735 ( -11.181 0.000 -0.506) 11.192 3.735 ( 11.181 0.000 -0.506) 11.192 3.784 ( -2.800 0.000 2.390) 3.681 3.784 ( 2.800 0.000 2.390) 3.681 3.997 ( -6.446 0.000 -10.450) 12.278 3.997 ( 6.446 0.000 -10.450) 12.278 4.152 ( -2.009 0.000 2.417) 3.143 4.152 ( 2.009 0.000 2.417) 3.143 4.310 ( -2.136 0.000 6.702) 7.034 4.310 ( 2.136 0.000 6.702) 7.034 4.503 ( -0.983 0.000 2.761) 2.931 4.503 ( 0.983 0.000 2.761) 2.931 4.648 ( -2.856 0.000 -5.307) 6.027 4.648 ( 2.856 0.000 -5.307) 6.027 4.697 ( -4.625 0.000 5.758) 7.385 4.697 ( 4.625 0.000 5.758) 7.385 4.909 ( -10.473 0.000 -8.590) 13.546 4.909 ( 10.473 0.000 -8.590) 13.546 5.042 ( -8.954 0.000 5.338) 10.425 5.042 ( 8.954 0.000 5.338) 10.425 5.258 ( -5.922 0.000 19.455) 20.336 5.258 ( 5.922 0.000 19.455) 20.336 5.486 ( -10.552 0.000 -11.349) 15.496 5.486 ( 10.552 0.000 -11.349) 15.496 5.631 ( -2.546 0.000 -6.222) 6.723 5.631 ( 2.546 0.000 -6.222) 6.723 5.804 ( -2.612 0.000 -3.393) 4.282 5.804 ( 2.612 0.000 -3.393) 4.282 6.147 ( -3.348 0.000 -5.016) 6.030 6.147 ( 3.348 0.000 -5.016) 6.030 6.158 ( -0.798 0.000 5.677) 5.732 6.158 ( 0.798 0.000 5.677) 5.732 6.292 ( -2.513 0.000 -3.418) 4.242 6.292 ( 2.513 0.000 -3.418) 4.242 6.375 ( -2.180 0.000 -2.852) 3.590 6.375 ( 2.180 0.000 -2.852) 3.590 6.578 ( -0.902 0.000 -3.176) 3.301 6.578 ( 0.902 0.000 -3.176) 3.301 6.743 ( -2.792 0.000 3.295) 4.319 6.743 ( 2.792 0.000 3.295) 4.319 6.863 ( -2.724 0.000 -2.232) 3.522 6.863 ( 2.724 0.000 -2.232) 3.522 7.189 ( -1.310 0.000 -0.553) 1.422 7.189 ( 1.310 0.000 -0.553) 1.422 7.237 ( -1.053 0.000 0.772) 1.305 7.237 ( 1.053 0.000 0.772) 1.305 7.521 ( -0.490 0.000 12.999) 13.009 7.521 ( 0.490 0.000 12.999) 13.009 7.754 ( -0.266 0.000 -10.373) 10.376 7.754 ( 0.266 0.000 -10.373) 10.376 8.302 ( -6.530 0.000 2.188) 6.887 8.302 ( 6.530 0.000 2.188) 6.887 8.485 ( -5.690 0.000 -1.434) 5.868 8.485 ( 5.690 0.000 -1.434) 5.868 8.986 ( -0.447 0.000 -2.249) 2.293 8.986 ( 0.447 0.000 -2.249) 2.293 9.139 ( -0.609 0.000 0.333) 0.694 9.139 ( 0.609 0.000 0.333) 0.694 9.195 ( -0.395 0.000 0.325) 0.511 9.195 ( 0.395 0.000 0.325) 0.511 9.281 ( -1.346 0.000 0.633) 1.488 9.281 ( 1.346 0.000 0.633) 1.488 10.388 ( -1.533 0.000 8.707) 8.841 10.388 ( 1.533 0.000 8.707) 8.841 10.505 ( -1.543 0.000 -2.527) 2.961 10.505 ( 1.543 0.000 -2.527) 2.961 10.567 ( -1.746 0.000 1.870) 2.558 10.567 ( 1.746 0.000 1.870) 2.558 10.933 ( -0.742 0.000 -1.801) 1.948 10.933 ( 0.742 0.000 -1.801) 1.948 11.877 ( -2.773 0.000 12.103) 12.416 11.877 ( 2.773 0.000 12.103) 12.416 12.158 ( -1.880 0.000 -0.313) 1.906 12.158 ( 1.880 0.000 -0.313) 1.906 12.178 ( -5.263 0.000 -16.986) 17.782 12.178 ( 5.263 0.000 -16.986) 17.782 12.526 ( -0.031 0.000 -0.649) 0.649 12.526 ( 0.031 0.000 -0.649) 0.649 14.186 ( -7.744 0.000 3.400) 8.458 14.186 ( 7.744 0.000 3.400) 8.458 14.378 ( -7.470 0.000 -3.053) 8.070 14.378 ( 7.470 0.000 -3.053) 8.070 19.846 ( -3.091 0.000 1.860) 3.607 19.846 ( 3.091 0.000 1.860) 3.607 19.876 ( -3.409 0.000 -0.799) 3.502 19.876 ( 3.409 0.000 -0.799) 3.502 20.511 ( -0.800 0.000 3.133) 3.234 20.511 ( 0.800 0.000 3.133) 3.234 20.612 ( -2.155 0.000 -4.921) 5.372 20.612 ( 2.155 0.000 -4.921) 5.372 21.786 ( -0.528 0.000 1.294) 1.398 21.786 ( 0.528 0.000 1.294) 1.398 21.863 ( -0.809 0.000 0.149) 0.822 21.863 ( 0.809 0.000 0.149) 0.822 22.099 ( -2.447 0.000 4.151) 4.819 22.099 ( 2.447 0.000 4.151) 4.819 22.210 ( -1.736 0.000 -4.275) 4.614 22.210 ( 1.736 0.000 -4.275) 4.614 ======================= Grid point 105 (40/45) ======================= q-point: ( 0.00 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 6.599 5.301) 8.464 1.271 ( 0.000 8.507 -2.324) 8.819 1.745 ( 0.000 6.805 0.540) 6.827 1.792 ( 0.000 2.098 -2.328) 3.134 1.819 ( 0.000 -6.021 3.301) 6.867 1.937 ( 0.000 4.414 -7.583) 8.774 2.090 ( 0.000 -3.933 12.894) 13.480 2.322 ( 0.000 -0.319 1.031) 1.079 2.389 ( 0.000 3.428 0.564) 3.474 2.516 ( 0.000 -0.040 6.623) 6.623 2.620 ( 0.000 3.733 -6.839) 7.791 2.706 ( 0.000 -1.415 9.411) 9.517 2.746 ( 0.000 -0.950 -7.819) 7.876 2.875 ( 0.000 2.557 -3.722) 4.516 2.923 ( 0.000 2.931 5.054) 5.843 2.940 ( 0.000 0.107 0.602) 0.611 3.141 ( 0.000 0.097 1.520) 1.523 3.145 ( 0.000 -8.043 1.822) 8.247 3.411 ( 0.000 6.498 5.083) 8.250 3.511 ( 0.000 -4.453 11.241) 12.091 3.541 ( 0.000 4.916 -7.234) 8.746 3.556 ( 0.000 -6.470 -3.780) 7.494 3.642 ( 0.000 -5.143 -0.952) 5.231 3.709 ( 0.000 0.238 1.588) 1.605 3.738 ( 0.000 1.979 -3.671) 4.171 3.787 ( 0.000 0.196 -7.439) 7.441 3.993 ( 0.000 3.464 4.489) 5.670 4.058 ( 0.000 1.382 10.371) 10.463 4.199 ( 0.000 -5.116 -6.889) 8.581 4.206 ( 0.000 -1.039 6.780) 6.860 4.255 ( 0.000 -5.006 3.976) 6.393 4.310 ( 0.000 -4.706 -0.986) 4.808 4.485 ( 0.000 0.988 -4.256) 4.369 4.520 ( 0.000 1.470 -5.405) 5.601 4.541 ( 0.000 3.969 3.276) 5.147 4.553 ( 0.000 8.371 1.243) 8.462 4.674 ( 0.000 10.127 -3.326) 10.659 4.684 ( 0.000 13.100 -3.466) 13.551 4.799 ( 0.000 -5.193 3.399) 6.207 4.858 ( 0.000 -4.229 7.109) 8.272 4.983 ( 0.000 4.388 0.034) 4.388 5.023 ( 0.000 6.083 -3.586) 7.061 5.206 ( 0.000 -2.613 8.459) 8.853 5.446 ( 0.000 -0.477 -3.635) 3.666 5.446 ( 0.000 0.209 3.645) 3.651 5.561 ( 0.000 2.474 8.581) 8.930 5.662 ( 0.000 -2.395 -17.991) 18.150 5.778 ( 0.000 -4.189 -12.545) 13.226 5.932 ( 0.000 -4.660 6.085) 7.664 5.993 ( 0.000 -0.871 1.083) 1.390 6.094 ( 0.000 -2.859 1.208) 3.104 6.117 ( 0.000 -6.587 7.299) 9.832 6.167 ( 0.000 -4.842 -4.506) 6.614 6.256 ( 0.000 5.892 -6.019) 8.423 6.319 ( 0.000 6.227 4.761) 7.838 6.434 ( 0.000 4.874 -5.143) 7.085 6.455 ( 0.000 1.990 0.336) 2.018 6.465 ( 0.000 4.856 2.200) 5.331 6.568 ( 0.000 -2.181 -1.378) 2.580 6.643 ( 0.000 -4.253 -6.017) 7.369 6.714 ( 0.000 4.919 2.796) 5.658 6.791 ( 0.000 1.530 -4.754) 4.994 6.867 ( 0.000 0.397 3.899) 3.919 6.971 ( 0.000 1.164 -5.235) 5.363 7.026 ( 0.000 -2.427 2.965) 3.832 7.039 ( 0.000 -4.642 0.735) 4.699 7.182 ( 0.000 -3.834 0.583) 3.878 7.223 ( 0.000 -3.889 -2.222) 4.479 7.518 ( 0.000 -0.643 12.513) 12.530 7.583 ( 0.000 3.661 6.117) 7.129 7.671 ( 0.000 -6.296 -2.919) 6.940 7.767 ( 0.000 -0.131 -12.084) 12.084 8.027 ( 0.000 4.823 0.027) 4.823 8.046 ( 0.000 8.669 -2.488) 9.019 8.434 ( 0.000 -14.109 2.138) 14.270 8.497 ( 0.000 -16.657 -4.106) 17.155 8.726 ( 0.000 -13.666 0.490) 13.674 8.729 ( 0.000 -15.144 0.669) 15.159 9.182 ( 0.000 1.481 1.504) 2.111 9.207 ( 0.000 2.984 0.805) 3.091 9.210 ( 0.000 1.215 -0.832) 1.473 9.234 ( 0.000 0.657 -1.206) 1.374 9.406 ( 0.000 4.504 2.457) 5.130 9.453 ( 0.000 2.799 -1.921) 3.395 10.387 ( 0.000 4.290 7.334) 8.497 10.447 ( 0.000 2.292 1.777) 2.900 10.459 ( 0.000 2.991 8.323) 8.844 10.538 ( 0.000 1.935 0.298) 1.958 10.596 ( 0.000 7.151 -0.166) 7.152 10.608 ( 0.000 6.870 -1.663) 7.069 10.894 ( 0.000 6.219 3.255) 7.019 10.968 ( 0.000 9.208 -2.969) 9.674 11.791 ( 0.000 -0.862 5.140) 5.212 11.942 ( 0.000 -5.437 -8.848) 10.385 11.944 ( 0.000 -1.045 10.835) 10.885 12.209 ( 0.000 2.358 -5.956) 6.406 12.268 ( 0.000 6.100 -3.074) 6.830 12.287 ( 0.000 -0.676 -14.268) 14.284 12.829 ( 0.000 -3.599 3.704) 5.165 12.897 ( 0.000 -4.404 -2.985) 5.320 13.594 ( 0.000 -0.280 3.856) 3.866 13.643 ( 0.000 -1.411 -0.911) 1.680 14.618 ( 0.000 -1.252 2.272) 2.594 14.679 ( 0.000 -2.758 -4.056) 4.905 19.742 ( 0.000 -0.262 1.725) 1.744 19.744 ( 0.000 -0.260 1.483) 1.506 19.955 ( 0.000 -0.860 0.285) 0.906 19.964 ( 0.000 -0.824 -0.588) 1.012 20.511 ( 0.000 1.304 0.852) 1.558 20.540 ( 0.000 0.297 -2.169) 2.190 20.579 ( 0.000 3.102 3.359) 4.572 20.678 ( 0.000 0.637 -6.684) 6.714 21.786 ( 0.000 3.555 1.225) 3.760 21.793 ( 0.000 3.280 0.450) 3.310 21.895 ( 0.000 1.200 2.359) 2.647 21.914 ( 0.000 1.463 0.133) 1.469 22.029 ( 0.000 -1.765 5.034) 5.334 22.125 ( 0.000 -3.476 -4.077) 5.358 22.175 ( 0.000 -2.800 0.085) 2.801 22.216 ( 0.000 -4.124 -3.098) 5.158 ======================= Grid point 106 (41/45) ======================= q-point: ( 0.25 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 1.840 7.654 5.015) 9.334 1.268 ( -0.450 9.091 -0.680) 9.128 1.695 ( -3.636 7.272 -0.261) 8.134 1.734 ( -4.050 4.920 -2.562) 6.869 1.852 ( 1.983 -4.583 1.321) 5.165 1.922 ( -0.410 -1.663 -5.646) 5.901 2.083 ( 0.597 -2.790 13.892) 14.182 2.319 ( -2.406 -3.388 -6.122) 7.399 2.448 ( 4.431 4.377 5.676) 8.426 2.503 ( -0.283 1.524 9.547) 9.672 2.614 ( -1.095 4.433 -3.600) 5.815 2.686 ( -3.442 -0.710 -1.785) 3.942 2.783 ( 2.320 -4.500 0.469) 5.085 2.877 ( -4.073 -2.365 -2.993) 5.580 2.922 ( 1.030 3.707 4.136) 5.649 2.938 ( 4.110 5.161 -0.785) 6.643 3.124 ( -2.704 0.529 5.874) 6.488 3.203 ( 3.320 -4.358 -2.493) 6.019 3.330 ( -5.867 0.689 4.576) 7.472 3.365 ( 0.470 -0.657 -1.330) 1.556 3.549 ( 2.507 -5.513 5.361) 8.088 3.615 ( 1.953 -0.546 2.195) 2.988 3.702 ( 1.975 -0.309 -0.107) 2.002 3.717 ( 2.690 -2.571 -1.204) 3.911 3.786 ( 2.207 -0.227 -3.609) 4.236 3.825 ( 2.879 -2.448 -7.946) 8.799 3.950 ( -3.386 6.997 3.722) 8.618 4.110 ( -4.647 -1.830 -5.712) 7.588 4.129 ( -5.538 -1.871 2.764) 6.466 4.181 ( -1.724 -1.263 0.683) 2.244 4.337 ( 7.484 -0.850 5.608) 9.391 4.362 ( 6.295 -1.262 2.773) 6.993 4.516 ( -1.185 7.866 1.739) 8.143 4.541 ( -0.772 5.053 2.403) 5.649 4.556 ( 3.631 -0.144 -2.924) 4.664 4.588 ( 6.185 1.684 -4.023) 7.568 4.684 ( 2.353 8.311 1.688) 8.801 4.759 ( 3.865 8.172 -6.255) 10.993 4.794 ( 0.289 -1.969 3.650) 4.158 4.900 ( 1.610 -3.973 1.159) 4.441 4.996 ( 0.126 1.475 -0.606) 1.600 5.062 ( 3.455 1.092 -4.831) 6.039 5.188 ( 0.348 0.313 14.857) 14.865 5.366 ( -2.915 2.186 5.686) 6.753 5.447 ( -4.403 -0.279 5.123) 6.761 5.598 ( 4.343 1.716 -3.448) 5.805 5.661 ( -0.812 -1.485 -12.253) 12.370 5.713 ( -5.384 -1.503 -12.183) 13.404 5.861 ( -5.316 -0.823 0.887) 5.452 5.869 ( -7.251 -1.384 2.473) 7.785 6.056 ( -1.629 -9.366 3.594) 10.164 6.119 ( -3.182 -6.655 -3.100) 8.001 6.213 ( 2.659 -0.815 2.411) 3.680 6.276 ( -7.317 3.083 5.172) 9.476 6.295 ( 1.760 2.740 -2.677) 4.216 6.346 ( -0.234 2.660 -0.645) 2.748 6.384 ( -3.406 7.092 -3.895) 8.779 6.463 ( -3.391 4.861 -6.888) 9.087 6.554 ( 1.941 0.371 1.282) 2.356 6.616 ( -1.973 -0.102 -3.853) 4.330 6.741 ( 1.971 4.913 2.163) 5.719 6.793 ( 0.940 2.023 -2.590) 3.418 6.874 ( -0.020 1.977 2.852) 3.470 6.947 ( -2.016 1.905 -3.286) 4.300 7.077 ( 3.505 -4.493 0.757) 5.748 7.084 ( 3.622 -5.478 0.644) 6.599 7.178 ( -0.545 -5.339 0.487) 5.389 7.211 ( -1.287 -4.415 -1.606) 4.871 7.514 ( -1.350 -0.800 10.793) 10.907 7.521 ( -1.633 -0.926 9.796) 9.974 7.692 ( 0.800 -5.404 -7.679) 9.424 7.755 ( -1.230 -1.348 -11.445) 11.590 8.120 ( 8.044 3.949 4.178) 9.887 8.210 ( 8.712 3.762 -4.416) 10.466 8.406 ( -2.270 -11.128 2.762) 11.688 8.461 ( -2.827 -13.582 -2.712) 14.135 8.784 ( 5.554 -12.226 0.300) 13.432 8.794 ( 5.987 -11.153 -0.924) 12.692 9.143 ( -4.306 -1.772 0.984) 4.759 9.161 ( -4.764 -1.991 -1.020) 5.263 9.211 ( 0.262 4.267 0.006) 4.275 9.217 ( -0.599 3.056 -0.565) 3.165 9.384 ( -1.400 3.666 2.046) 4.426 9.417 ( -2.561 2.708 -1.060) 3.875 10.400 ( 1.147 4.213 7.566) 8.736 10.449 ( -0.457 3.173 7.281) 7.955 10.477 ( 1.747 2.363 1.713) 3.402 10.530 ( -0.544 1.318 0.318) 1.461 10.629 ( 3.022 8.955 1.151) 9.521 10.657 ( 3.191 7.983 -1.261) 8.689 10.936 ( 2.946 5.037 2.229) 6.246 10.991 ( 1.269 7.318 -2.481) 7.831 11.812 ( 1.960 -0.784 5.979) 6.341 11.916 ( -1.654 -1.247 7.221) 7.512 11.989 ( 3.428 -4.774 -6.068) 8.448 12.194 ( -2.203 -1.280 -11.151) 11.438 12.227 ( -1.747 5.459 -1.691) 5.976 12.271 ( -1.334 2.396 -9.999) 10.368 12.651 ( -11.241 -3.150 1.222) 11.737 12.677 ( -13.677 -3.428 -1.170) 14.149 13.838 ( 17.419 -0.316 4.442) 17.979 13.906 ( 18.088 -1.776 -2.214) 18.309 14.518 ( -8.928 -1.290 2.564) 9.378 14.583 ( -8.705 -2.749 -3.865) 9.913 19.771 ( 2.608 -0.242 1.798) 3.177 19.780 ( 3.109 -0.471 0.850) 3.258 19.921 ( -2.828 -0.601 0.912) 3.032 19.938 ( -2.476 -0.968 -0.805) 2.777 20.517 ( 0.624 1.608 1.473) 2.268 20.554 ( 0.310 1.905 -0.894) 2.127 20.577 ( 0.585 1.340 0.927) 1.732 20.660 ( -1.592 0.540 -6.033) 6.262 21.797 ( 0.853 3.393 1.300) 3.732 21.804 ( 0.924 3.058 0.515) 3.235 21.886 ( -0.631 1.613 1.902) 2.572 21.907 ( -0.771 1.746 -0.253) 1.925 22.039 ( 0.965 -1.998 4.983) 5.455 22.130 ( -1.175 -2.343 -3.073) 4.039 22.143 ( -0.685 -4.087 0.985) 4.260 22.204 ( -1.232 -4.026 -3.912) 5.747 ======================= Grid point 107 (42/45) ======================= q-point: (-0.50 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -2.125 9.262 3.112) 9.999 1.241 ( 2.125 9.262 3.112) 9.999 1.660 ( -1.373 7.744 -2.314) 8.198 1.660 ( 1.373 7.744 -2.314) 8.198 1.899 ( -2.067 -5.670 -0.684) 6.073 1.899 ( 2.067 -5.670 -0.684) 6.073 2.180 ( -7.961 -2.806 7.069) 11.010 2.180 ( 7.961 -2.806 7.069) 11.010 2.520 ( -4.589 -0.360 -4.393) 6.363 2.520 ( 4.589 -0.360 -4.393) 6.363 2.605 ( -5.277 8.235 5.722) 11.332 2.605 ( 5.277 8.235 5.722) 11.332 2.813 ( -1.666 -7.847 -0.049) 8.022 2.813 ( 1.666 -7.847 -0.049) 8.022 2.973 ( -2.533 5.377 0.663) 5.981 2.973 ( 2.533 5.377 0.663) 5.981 3.105 ( -4.651 1.913 1.928) 5.386 3.105 ( 4.651 1.913 1.928) 5.386 3.390 ( -2.348 -7.301 0.068) 7.670 3.390 ( 2.348 -7.301 0.068) 7.670 3.663 ( -1.420 -0.146 5.553) 5.733 3.663 ( 1.420 -0.146 5.553) 5.733 3.755 ( -7.385 1.946 0.120) 7.638 3.755 ( 7.385 1.946 0.120) 7.638 3.814 ( -4.243 0.158 1.617) 4.543 3.814 ( 4.243 0.158 1.617) 4.543 3.917 ( -9.528 -4.437 -7.607) 12.974 3.917 ( 9.528 -4.437 -7.607) 12.974 4.107 ( -3.523 -0.111 -4.098) 5.405 4.107 ( 3.523 -0.111 -4.098) 5.405 4.458 ( -1.421 9.740 3.782) 10.545 4.458 ( 1.421 9.740 3.782) 10.545 4.506 ( -2.662 0.179 5.253) 5.891 4.506 ( 2.662 0.179 5.253) 5.891 4.643 ( -2.600 -0.140 -6.003) 6.543 4.643 ( 2.600 -0.140 -6.003) 6.543 4.759 ( -3.369 4.227 1.997) 5.762 4.759 ( 3.369 4.227 1.997) 5.762 4.866 ( -5.695 -2.771 -5.221) 8.208 4.866 ( 5.695 -2.771 -5.221) 8.208 5.044 ( -7.400 1.746 5.622) 9.456 5.044 ( 7.400 1.746 5.622) 9.456 5.260 ( -4.835 -0.177 11.718) 12.678 5.260 ( 4.835 -0.177 11.718) 12.678 5.505 ( -9.012 1.387 -6.369) 11.122 5.505 ( 9.012 1.387 -6.369) 11.122 5.669 ( -1.230 2.536 -3.319) 4.354 5.669 ( 1.230 2.536 -3.319) 4.354 5.781 ( -1.980 -1.684 -2.151) 3.374 5.781 ( 1.980 -1.684 -2.151) 3.374 6.039 ( -1.533 -8.370 -0.457) 8.521 6.039 ( 1.533 -8.370 -0.457) 8.521 6.228 ( -2.619 3.332 -0.371) 4.254 6.228 ( 2.619 3.332 -0.371) 4.254 6.295 ( -1.264 0.564 -2.043) 2.468 6.295 ( 1.264 0.564 -2.043) 2.468 6.416 ( -2.007 5.550 -1.729) 6.150 6.416 ( 2.007 5.550 -1.729) 6.150 6.584 ( -1.093 1.306 -2.070) 2.681 6.584 ( 1.093 1.306 -2.070) 2.681 6.787 ( -1.792 3.533 0.927) 4.069 6.787 ( 1.792 3.533 0.927) 4.069 6.896 ( -2.230 2.867 -1.112) 3.799 6.896 ( 2.230 2.867 -1.112) 3.799 7.147 ( -2.379 -6.366 0.684) 6.830 7.147 ( 2.379 -6.366 0.684) 6.830 7.162 ( -3.064 -4.978 -0.149) 5.847 7.162 ( 3.064 -4.978 -0.149) 5.847 7.501 ( -0.634 -2.068 10.064) 10.294 7.501 ( 0.634 -2.068 10.064) 10.294 7.720 ( -1.728 -3.914 -9.783) 10.678 7.720 ( 1.728 -3.914 -9.783) 10.678 8.267 ( -4.169 -2.607 1.801) 5.237 8.267 ( 4.169 -2.607 1.801) 5.237 8.397 ( -2.545 -7.514 -0.776) 7.972 8.397 ( 2.545 -7.514 -0.776) 7.972 8.920 ( -0.761 -3.436 -1.823) 3.964 8.920 ( 0.761 -3.436 -1.823) 3.964 9.041 ( -0.957 -8.371 -0.175) 8.427 9.041 ( 0.957 -8.371 -0.175) 8.427 9.214 ( -0.041 4.594 -0.036) 4.594 9.214 ( 0.041 4.594 -0.036) 4.594 9.375 ( -0.897 2.743 0.841) 3.006 9.375 ( 0.897 2.743 0.841) 3.006 10.429 ( -1.282 3.881 7.823) 8.827 10.429 ( 1.282 3.881 7.823) 8.827 10.512 ( -1.239 1.710 0.232) 2.124 10.512 ( 1.239 1.710 0.232) 2.124 10.690 ( -1.166 9.988 0.988) 10.105 10.690 ( 1.166 9.988 0.988) 10.105 10.988 ( -1.600 4.209 -0.560) 4.537 10.988 ( 1.600 4.209 -0.560) 4.537 11.867 ( -2.737 -0.447 7.467) 7.965 11.867 ( 2.737 -0.447 7.467) 7.965 12.093 ( -5.688 -4.327 -9.239) 11.680 12.093 ( 5.688 -4.327 -9.239) 11.680 12.243 ( -1.624 4.196 -5.683) 7.249 12.243 ( 1.624 4.196 -5.683) 7.249 12.500 ( -0.102 -2.611 -0.667) 2.697 12.500 ( 0.102 -2.611 -0.667) 2.697 14.188 ( -7.875 0.361 2.893) 8.397 14.188 ( 7.875 0.361 2.893) 8.397 14.341 ( -7.626 -3.400 -2.411) 8.691 14.341 ( 7.626 -3.400 -2.411) 8.691 19.842 ( -3.011 -0.293 1.666) 3.453 19.842 ( 3.011 -0.293 1.666) 3.453 19.866 ( -3.270 -0.886 -0.362) 3.407 19.866 ( 3.270 -0.886 -0.362) 3.407 20.537 ( -1.158 2.410 2.051) 3.370 20.537 ( 1.158 2.410 2.051) 3.370 20.616 ( -2.270 0.311 -4.256) 4.833 20.616 ( 2.270 0.311 -4.256) 4.833 21.814 ( -0.389 2.910 1.285) 3.205 21.814 ( 0.389 2.910 1.285) 3.205 21.885 ( -0.832 2.179 0.050) 2.333 21.885 ( 0.832 2.179 0.050) 2.333 22.074 ( -2.320 -2.386 3.988) 5.194 22.074 ( 2.320 -2.386 3.988) 5.194 22.169 ( -1.710 -4.017 -3.937) 5.879 22.169 ( 1.710 -4.017 -3.937) 5.879 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.00 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 8.980 3.908) 9.794 1.426 ( 0.000 3.499 -4.293) 5.538 1.682 ( 0.000 -2.969 3.025) 4.238 1.753 ( 0.000 -5.766 -4.546) 7.343 1.915 ( 0.000 7.544 5.683) 9.445 2.019 ( 0.000 -3.443 13.964) 14.382 2.087 ( 0.000 9.487 -10.127) 13.876 2.253 ( 0.000 -6.484 -7.698) 10.065 2.469 ( 0.000 3.691 9.992) 10.652 2.516 ( 0.000 -0.572 11.142) 11.156 2.643 ( 0.000 -1.452 -3.834) 4.100 2.651 ( 0.000 -2.634 5.599) 6.188 2.804 ( 0.000 5.207 -10.148) 11.406 2.878 ( 0.000 -1.865 -13.763) 13.889 2.927 ( 0.000 -0.395 8.930) 8.939 2.941 ( 0.000 -0.905 10.825) 10.862 3.116 ( 0.000 5.451 5.026) 7.414 3.223 ( 0.000 2.687 -0.962) 2.854 3.351 ( 0.000 -5.936 -2.402) 6.404 3.422 ( 0.000 -6.785 -7.637) 10.216 3.513 ( 0.000 4.285 4.751) 6.398 3.589 ( 0.000 -1.345 -1.825) 2.267 3.652 ( 0.000 3.366 11.846) 12.314 3.686 ( 0.000 -1.074 5.239) 5.348 3.753 ( 0.000 -0.623 -4.442) 4.485 3.761 ( 0.000 -1.995 -0.628) 2.092 4.058 ( 0.000 2.463 -0.493) 2.511 4.093 ( 0.000 -0.636 1.069) 1.244 4.133 ( 0.000 1.724 2.320) 2.891 4.185 ( 0.000 -0.160 -4.755) 4.757 4.209 ( 0.000 -1.009 -2.708) 2.890 4.221 ( 0.000 -4.376 4.937) 6.598 4.501 ( 0.000 1.584 -5.524) 5.746 4.537 ( 0.000 -0.347 -7.980) 7.988 4.625 ( 0.000 2.756 3.053) 4.112 4.653 ( 0.000 -2.434 5.022) 5.581 4.694 ( 0.000 2.178 -2.842) 3.580 4.735 ( 0.000 -3.616 -1.147) 3.794 4.912 ( 0.000 10.321 0.638) 10.341 5.000 ( 0.000 13.360 -5.471) 14.436 5.061 ( 0.000 -4.320 -0.667) 4.371 5.089 ( 0.000 4.340 -4.818) 6.485 5.275 ( 0.000 9.310 10.677) 14.166 5.426 ( 0.000 -4.362 -4.838) 6.514 5.474 ( 0.000 3.320 1.859) 3.805 5.507 ( 0.000 -3.206 1.779) 3.667 5.663 ( 0.000 -4.813 -1.199) 4.960 5.688 ( 0.000 3.299 -1.347) 3.563 5.823 ( 0.000 -13.548 8.782) 16.145 5.829 ( 0.000 -6.176 5.770) 8.452 6.038 ( 0.000 -1.605 -1.447) 2.161 6.044 ( 0.000 -2.113 -2.418) 3.211 6.133 ( 0.000 2.242 3.431) 4.098 6.210 ( 0.000 -5.245 -2.267) 5.714 6.416 ( 0.000 1.581 2.177) 2.691 6.428 ( 0.000 -1.188 2.042) 2.362 6.573 ( 0.000 4.091 -1.609) 4.396 6.584 ( 0.000 3.113 -0.112) 3.115 6.675 ( 0.000 10.860 -4.335) 11.694 6.694 ( 0.000 10.199 -3.525) 10.791 6.803 ( 0.000 1.879 -1.462) 2.381 6.808 ( 0.000 0.229 -2.534) 2.544 6.876 ( 0.000 -2.077 0.757) 2.211 6.905 ( 0.000 -8.326 2.185) 8.608 6.961 ( 0.000 1.621 1.199) 2.016 7.003 ( 0.000 2.749 -6.584) 7.135 7.099 ( 0.000 -5.339 -1.442) 5.530 7.117 ( 0.000 -7.710 -1.457) 7.846 7.491 ( 0.000 -0.776 10.348) 10.377 7.542 ( 0.000 -5.958 4.396) 7.405 7.655 ( 0.000 3.753 -5.132) 6.358 7.731 ( 0.000 -3.575 -12.176) 12.689 8.150 ( 0.000 5.056 3.359) 6.070 8.190 ( 0.000 0.571 -0.434) 0.717 8.251 ( 0.000 -0.681 0.694) 0.972 8.278 ( 0.000 1.388 -2.566) 2.917 8.440 ( 0.000 -13.134 2.439) 13.358 8.470 ( 0.000 -11.824 -1.130) 11.878 9.181 ( 0.000 -0.389 1.905) 1.944 9.187 ( 0.000 -0.974 1.096) 1.466 9.249 ( 0.000 0.727 -1.690) 1.840 9.257 ( 0.000 0.362 -2.368) 2.395 9.462 ( 0.000 1.550 0.720) 1.709 9.478 ( 0.000 -0.034 -0.676) 0.676 10.478 ( 0.000 4.074 5.813) 7.099 10.500 ( 0.000 1.858 3.405) 3.879 10.516 ( 0.000 2.289 6.085) 6.501 10.549 ( 0.000 -0.851 3.110) 3.224 10.726 ( 0.000 4.393 0.010) 4.393 10.731 ( 0.000 3.981 -0.797) 4.060 11.032 ( 0.000 6.836 7.393) 10.069 11.097 ( 0.000 1.759 2.703) 3.225 11.797 ( 0.000 1.588 -1.161) 1.967 11.848 ( 0.000 -3.841 -5.941) 7.075 11.964 ( 0.000 4.386 -2.775) 5.190 12.107 ( 0.000 -8.588 -15.192) 17.451 12.376 ( 0.000 5.219 -1.021) 5.318 12.390 ( 0.000 4.517 -2.114) 4.987 12.754 ( 0.000 -2.536 2.225) 3.374 12.790 ( 0.000 -5.455 -1.333) 5.616 13.595 ( 0.000 0.432 2.402) 2.441 13.613 ( 0.000 -1.430 0.575) 1.541 14.601 ( 0.000 -0.069 0.674) 0.678 14.624 ( 0.000 -2.385 -1.695) 2.926 19.738 ( 0.000 -0.110 1.664) 1.667 19.739 ( 0.000 -0.189 1.546) 1.558 19.943 ( 0.000 -0.213 0.348) 0.407 19.948 ( 0.000 -0.697 -0.171) 0.717 20.533 ( 0.000 0.873 0.122) 0.882 20.543 ( 0.000 -0.145 -0.987) 0.998 20.645 ( 0.000 3.026 -0.764) 3.121 20.682 ( 0.000 -0.661 -4.321) 4.372 21.881 ( 0.000 5.326 1.020) 5.423 21.883 ( 0.000 5.963 1.094) 6.063 21.924 ( 0.000 1.429 2.699) 3.054 21.942 ( 0.000 0.783 0.475) 0.916 21.978 ( 0.000 -3.504 3.157) 4.717 22.023 ( 0.000 -6.462 -0.922) 6.527 22.124 ( 0.000 -1.917 -2.334) 3.021 22.131 ( 0.000 -3.230 -2.497) 4.083 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.25 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 3.719 10.121 4.086) 11.531 1.457 ( 2.261 6.960 -2.969) 7.897 1.668 ( -0.896 -5.246 4.133) 6.739 1.740 ( -1.433 -6.907 -3.456) 7.855 1.896 ( -1.013 7.926 2.582) 8.398 2.000 ( -3.877 6.312 5.186) 9.042 2.029 ( -1.174 -0.021 -1.101) 1.609 2.208 ( -4.435 -8.496 -5.813) 11.209 2.493 ( 0.743 2.469 4.993) 5.620 2.544 ( 3.330 -0.648 9.366) 9.961 2.615 ( -3.554 -1.451 -1.914) 4.290 2.644 ( -0.631 -4.758 1.581) 5.054 2.818 ( 0.590 8.890 1.742) 9.079 2.899 ( -0.197 3.554 -6.639) 7.533 2.949 ( 2.243 -1.133 6.423) 6.897 2.990 ( 5.924 -2.270 2.864) 6.961 3.155 ( -0.146 2.167 1.861) 2.860 3.167 ( -2.327 0.533 -0.685) 2.483 3.339 ( -5.159 0.836 3.907) 6.525 3.363 ( -6.848 -0.760 2.971) 7.504 3.455 ( 4.858 -2.119 0.007) 5.300 3.512 ( 4.267 -7.103 -3.043) 8.827 3.679 ( 1.367 1.325 -1.347) 2.332 3.735 ( 1.437 -3.534 -3.821) 5.400 3.749 ( 0.552 1.818 0.864) 2.087 3.787 ( 1.066 -1.736 -1.082) 2.307 4.030 ( -8.118 1.406 7.066) 10.853 4.078 ( -5.883 -2.779 7.448) 9.890 4.163 ( 2.854 5.364 -2.364) 6.519 4.217 ( 3.458 2.089 -1.830) 4.435 4.301 ( 5.945 0.801 -2.826) 6.631 4.373 ( 12.063 -0.352 -3.992) 12.712 4.495 ( -0.540 -2.552 -4.722) 5.395 4.528 ( 1.490 -3.200 -4.390) 5.633 4.658 ( 3.703 3.425 2.564) 5.658 4.692 ( -0.334 4.372 -0.565) 4.421 4.710 ( 3.930 -0.734 2.284) 4.604 4.771 ( 2.508 -3.954 -1.578) 4.941 4.912 ( -1.429 7.547 -0.647) 7.708 4.961 ( -5.190 6.359 -4.320) 9.275 5.070 ( 0.391 5.046 -2.275) 5.549 5.084 ( 3.010 -0.140 -2.528) 3.934 5.267 ( -0.653 7.211 9.154) 11.671 5.367 ( -5.638 -3.559 -3.249) 7.417 5.476 ( 1.674 5.178 4.422) 7.012 5.542 ( 1.791 -3.760 0.111) 4.166 5.640 ( -1.032 -3.782 0.951) 4.034 5.696 ( 0.171 0.991 -0.032) 1.006 5.793 ( -3.563 -5.567 6.189) 9.055 5.813 ( 0.390 -9.467 7.076) 11.825 5.915 ( -7.248 2.743 -0.836) 7.795 5.992 ( -4.898 -5.404 -4.409) 8.523 6.198 ( 3.467 -0.272 2.005) 4.015 6.219 ( 0.811 -2.519 2.673) 3.761 6.373 ( -4.250 1.140 -3.259) 5.476 6.387 ( -3.663 0.139 -3.610) 5.145 6.560 ( 0.767 8.037 1.529) 8.217 6.620 ( 1.561 3.577 0.950) 4.016 6.632 ( -1.788 9.428 -3.883) 10.352 6.666 ( -1.532 6.400 -2.476) 7.031 6.816 ( 1.102 0.922 0.039) 1.437 6.831 ( 1.447 1.004 -1.737) 2.474 6.914 ( 2.061 2.397 0.482) 3.198 6.936 ( 2.014 -7.731 1.530) 8.134 6.952 ( 0.009 -3.517 1.201) 3.716 6.995 ( -0.620 2.008 -5.102) 5.518 7.069 ( -2.085 -5.746 -0.595) 6.142 7.093 ( -2.066 -8.111 -1.953) 8.595 7.489 ( -0.581 -0.422 7.478) 7.512 7.517 ( -1.301 -0.736 2.292) 2.737 7.594 ( -2.769 -1.467 -4.347) 5.359 7.675 ( -3.970 -6.349 -9.959) 12.460 8.172 ( 2.720 -0.164 1.900) 3.322 8.198 ( 1.588 -4.294 -0.644) 4.623 8.302 ( -0.012 1.500 2.298) 2.745 8.331 ( -1.122 1.163 -0.544) 1.705 8.579 ( 14.348 -6.504 0.408) 15.759 8.602 ( 12.678 -7.375 -1.729) 14.768 9.116 ( -6.419 -0.643 0.526) 6.472 9.124 ( -6.310 -1.396 -0.381) 6.474 9.260 ( 1.412 1.541 -0.484) 2.145 9.268 ( 1.257 1.074 -1.259) 2.079 9.418 ( -3.380 0.564 0.723) 3.502 9.430 ( -3.652 -0.642 -0.422) 3.732 10.490 ( 0.918 4.104 6.062) 7.378 10.513 ( 0.471 2.379 4.954) 5.516 10.526 ( 0.937 1.558 4.063) 4.451 10.545 ( -0.154 -0.444 3.096) 3.131 10.788 ( 5.238 5.820 1.214) 7.924 10.803 ( 5.774 4.793 -0.193) 7.506 11.036 ( -0.414 4.711 5.967) 7.613 11.088 ( -1.565 0.852 2.125) 2.773 11.821 ( 2.436 2.077 -0.987) 3.350 11.883 ( 3.140 -3.537 -6.579) 8.103 11.953 ( -1.040 3.601 -2.182) 4.337 12.082 ( -2.489 -7.805 -13.730) 15.989 12.346 ( -2.120 5.389 -0.710) 5.835 12.361 ( -1.941 4.200 -2.435) 5.228 12.576 ( -11.159 -3.421 0.785) 11.698 12.591 ( -12.406 -4.459 -0.662) 13.200 13.840 ( 17.632 0.659 2.352) 17.800 13.866 ( 17.953 -1.987 -0.298) 18.066 14.502 ( -8.997 0.005 0.980) 9.051 14.527 ( -8.836 -2.470 -1.519) 9.300 19.768 ( 2.629 -0.035 1.539) 3.047 19.771 ( 2.811 -0.374 1.178) 3.071 19.912 ( -2.615 -0.088 0.641) 2.694 19.920 ( -2.531 -0.775 -0.064) 2.648 20.548 ( 1.360 1.379 0.156) 1.943 20.565 ( 1.835 -0.328 -1.590) 2.450 20.628 ( -1.468 2.753 -0.494) 3.159 20.662 ( -1.701 -0.650 -3.813) 4.225 21.884 ( 0.286 5.045 1.308) 5.220 21.890 ( 0.381 5.215 1.179) 5.361 21.926 ( 0.288 2.097 1.660) 2.690 21.941 ( -0.100 0.939 0.326) 0.999 21.985 ( 0.777 -3.222 3.305) 4.681 22.035 ( 1.083 -6.154 -1.183) 6.360 22.086 ( -2.798 -1.462 -0.727) 3.239 22.116 ( -1.651 -4.065 -3.034) 5.335 ======================= Grid point 112 (45/45) ======================= q-point: (-0.50 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -2.839 12.443 2.241) 12.958 1.462 ( 2.839 12.443 2.241) 12.958 1.685 ( -2.919 -9.184 1.183) 9.709 1.685 ( 2.919 -9.184 1.183) 9.709 1.905 ( -2.465 9.565 -1.418) 9.979 1.905 ( 2.465 9.565 -1.418) 9.979 2.086 ( -5.290 -7.355 1.445) 9.175 2.086 ( 5.290 -7.355 1.445) 9.175 2.528 ( -3.083 2.046 -0.705) 3.767 2.528 ( 3.083 2.046 -0.705) 3.767 2.616 ( -2.208 -6.725 3.663) 7.969 2.616 ( 2.208 -6.725 3.663) 7.969 2.852 ( -3.065 11.386 2.621) 12.079 2.852 ( 3.065 11.386 2.621) 12.079 3.030 ( -4.321 -4.001 4.066) 7.156 3.030 ( 4.321 -4.001 4.066) 7.156 3.143 ( -4.864 4.612 -2.044) 7.008 3.143 ( 4.864 4.612 -2.044) 7.008 3.257 ( -2.146 -6.411 2.236) 7.121 3.257 ( 2.146 -6.411 2.236) 7.121 3.660 ( -2.623 0.981 3.626) 4.582 3.660 ( 2.623 0.981 3.626) 4.582 3.719 ( -2.092 -4.922 2.400) 5.862 3.719 ( 2.092 -4.922 2.400) 5.862 3.806 ( -5.326 1.859 -2.051) 6.002 3.806 ( 5.326 1.859 -2.051) 6.002 3.854 ( -8.761 -2.773 -3.977) 10.013 3.854 ( 8.761 -2.773 -3.977) 10.013 4.219 ( -2.887 9.239 -3.818) 10.406 4.219 ( 2.887 9.239 -3.818) 10.406 4.405 ( -4.701 -8.651 -0.579) 9.863 4.405 ( 4.701 -8.651 -0.579) 9.863 4.628 ( -6.420 6.033 2.219) 9.085 4.628 ( 6.420 6.033 2.219) 9.085 4.674 ( -5.111 1.708 -0.704) 5.434 4.674 ( 5.111 1.708 -0.704) 5.434 4.803 ( -2.049 0.824 -2.281) 3.175 4.803 ( 2.049 0.824 -2.281) 3.175 4.838 ( -0.957 -1.409 -2.476) 3.005 4.838 ( 0.957 -1.409 -2.476) 3.005 5.141 ( -2.508 7.146 2.259) 7.903 5.141 ( 2.508 7.146 2.259) 7.903 5.244 ( -0.977 -2.332 -2.073) 3.270 5.244 ( 0.977 -2.332 -2.073) 3.270 5.541 ( -2.622 3.723 4.223) 6.210 5.541 ( 2.622 3.723 4.223) 6.210 5.655 ( -3.219 -5.186 2.559) 6.619 5.655 ( 3.219 -5.186 2.559) 6.619 5.780 ( -4.068 2.347 1.730) 5.005 5.780 ( 4.068 2.347 1.730) 5.005 5.871 ( -4.919 -7.259 2.867) 9.226 5.871 ( 4.919 -7.259 2.867) 9.226 6.264 ( -2.891 1.504 -2.824) 4.312 6.264 ( 2.891 1.504 -2.824) 4.312 6.295 ( -3.327 -1.176 -3.437) 4.926 6.295 ( 3.327 -1.176 -3.437) 4.926 6.595 ( -1.737 9.898 1.376) 10.143 6.595 ( 1.737 9.898 1.376) 10.143 6.648 ( -0.607 4.270 -1.453) 4.551 6.648 ( 0.607 4.270 -1.453) 4.551 6.839 ( -0.593 1.743 0.037) 1.842 6.839 ( 0.593 1.743 0.037) 1.842 6.945 ( -1.060 -1.428 -0.619) 1.883 6.945 ( 1.060 -1.428 -0.619) 1.883 6.980 ( -1.310 -5.419 0.384) 5.588 6.980 ( 1.310 -5.419 0.384) 5.588 7.049 ( -1.108 -6.305 -1.733) 6.632 7.049 ( 1.108 -6.305 -1.733) 6.632 7.488 ( -1.074 2.318 2.432) 3.527 7.488 ( 1.074 2.318 2.432) 3.527 7.597 ( -2.616 -7.690 -5.808) 9.986 7.597 ( 2.616 -7.690 -5.808) 9.986 8.238 ( -1.057 0.024 1.213) 1.609 8.238 ( 1.057 0.024 1.213) 1.609 8.274 ( -1.320 -4.016 0.526) 4.260 8.274 ( 1.320 -4.016 0.526) 4.260 8.886 ( -1.953 -0.014 -1.110) 2.246 8.886 ( 1.953 -0.014 -1.110) 2.246 8.922 ( -2.238 -3.858 -0.738) 4.521 8.922 ( 2.238 -3.858 -0.738) 4.521 9.295 ( -0.344 3.990 -0.137) 4.007 9.295 ( 0.344 3.990 -0.137) 4.007 9.366 ( -0.496 -2.838 0.193) 2.888 9.366 ( 0.496 -2.838 0.193) 2.888 10.509 ( -0.665 3.521 5.930) 6.929 10.509 ( 0.665 3.521 5.930) 6.929 10.542 ( -0.337 0.359 3.150) 3.189 10.542 ( 0.337 0.359 3.150) 3.189 10.896 ( -1.404 9.862 2.191) 10.200 10.896 ( 1.404 9.862 2.191) 10.200 11.022 ( -2.256 -2.194 2.047) 3.755 11.022 ( 2.256 -2.194 2.047) 3.755 11.893 ( -3.322 3.603 -1.913) 5.261 11.893 ( 3.322 3.603 -1.913) 5.261 11.993 ( -5.204 -5.784 -7.977) 11.143 11.993 ( 5.204 -5.784 -7.977) 11.143 12.333 ( -0.966 5.006 -2.097) 5.513 12.333 ( 0.966 5.006 -2.097) 5.513 12.429 ( -0.417 -4.545 -0.901) 4.652 12.429 ( 0.417 -4.545 -0.901) 4.652 14.208 ( -8.057 1.943 1.382) 8.402 14.208 ( 8.057 1.943 1.382) 8.402 14.266 ( -7.947 -3.836 -0.700) 8.852 14.266 ( 7.947 -3.836 -0.700) 8.852 19.840 ( -2.950 0.101 1.159) 3.171 19.840 ( 2.950 0.101 1.159) 3.171 19.848 ( -3.055 -0.768 0.441) 3.181 19.848 ( 3.055 -0.768 0.441) 3.181 20.587 ( -1.978 2.244 -0.232) 3.000 20.587 ( 1.978 2.244 -0.232) 3.000 20.615 ( -2.372 -0.638 -2.531) 3.527 20.615 ( 2.372 -0.638 -2.531) 3.527 21.891 ( -0.253 4.483 1.688) 4.797 21.891 ( 0.253 4.483 1.688) 4.797 21.936 ( -0.421 1.830 0.110) 1.881 21.936 ( 0.421 1.830 0.110) 1.881 22.021 ( -2.502 -1.852 2.376) 3.916 22.021 ( 2.502 -1.852 2.376) 3.916 22.072 ( -2.008 -5.262 -2.690) 6.242 22.072 ( 2.008 -5.262 -2.690) 6.242 =================== 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 3/21600 10.0 36.795 105.458 79.773 0.000 0.000 -0.000 3/21600 20.0 12.531 23.989 20.436 0.000 0.000 -0.000 3/21600 30.0 5.819 12.049 10.824 0.000 0.000 -0.000 3/21600 40.0 3.620 7.884 7.194 0.000 0.000 -0.000 3/21600 50.0 2.637 5.798 5.329 0.000 0.000 -0.000 3/21600 60.0 2.097 4.567 4.215 0.000 0.000 -0.000 3/21600 70.0 1.757 3.767 3.485 0.000 0.000 -0.000 3/21600 80.0 1.523 3.212 2.973 0.000 0.000 -0.000 3/21600 90.0 1.350 2.807 2.597 0.000 0.000 -0.000 3/21600 100.0 1.218 2.498 2.309 0.000 0.000 -0.000 3/21600 110.0 1.113 2.255 2.082 0.000 0.000 -0.000 3/21600 120.0 1.027 2.058 1.898 0.000 0.000 -0.000 3/21600 130.0 0.955 1.896 1.746 0.000 0.000 -0.000 3/21600 140.0 0.895 1.759 1.619 0.000 0.000 -0.000 3/21600 150.0 0.842 1.642 1.510 0.000 0.000 -0.000 3/21600 160.0 0.797 1.541 1.416 0.000 0.000 -0.000 3/21600 170.0 0.756 1.453 1.334 0.000 0.000 -0.000 3/21600 180.0 0.720 1.375 1.261 0.000 0.000 -0.000 3/21600 190.0 0.688 1.305 1.196 0.000 0.000 -0.000 3/21600 200.0 0.659 1.243 1.139 0.000 0.000 -0.000 3/21600 210.0 0.632 1.187 1.087 0.000 0.000 -0.000 3/21600 220.0 0.608 1.136 1.039 0.000 0.000 -0.000 3/21600 230.0 0.585 1.089 0.996 0.000 0.000 -0.000 3/21600 240.0 0.564 1.047 0.957 0.000 0.000 -0.000 3/21600 250.0 0.545 1.007 0.920 0.000 0.000 -0.000 3/21600 260.0 0.527 0.971 0.887 0.000 0.000 -0.000 3/21600 270.0 0.510 0.938 0.856 0.000 0.000 -0.000 3/21600 280.0 0.495 0.906 0.827 0.000 0.000 -0.000 3/21600 290.0 0.480 0.877 0.800 0.000 0.000 -0.000 3/21600 300.0 0.466 0.850 0.775 0.000 0.000 -0.000 3/21600 310.0 0.453 0.825 0.751 0.000 0.000 -0.000 3/21600 320.0 0.440 0.801 0.729 0.000 0.000 -0.000 3/21600 330.0 0.429 0.778 0.708 0.000 0.000 -0.000 3/21600 340.0 0.418 0.757 0.688 0.000 0.000 -0.000 3/21600 350.0 0.407 0.736 0.670 0.000 0.000 -0.000 3/21600 360.0 0.397 0.717 0.652 0.000 0.000 -0.000 3/21600 370.0 0.387 0.699 0.635 0.000 0.000 -0.000 3/21600 380.0 0.378 0.682 0.619 0.000 0.000 -0.000 3/21600 390.0 0.369 0.666 0.604 0.000 0.000 -0.000 3/21600 400.0 0.361 0.650 0.590 0.000 0.000 -0.000 3/21600 410.0 0.353 0.635 0.576 0.000 0.000 -0.000 3/21600 420.0 0.346 0.621 0.563 0.000 0.000 -0.000 3/21600 430.0 0.338 0.607 0.551 0.000 0.000 -0.000 3/21600 440.0 0.331 0.594 0.539 0.000 0.000 -0.000 3/21600 450.0 0.324 0.582 0.527 0.000 0.000 -0.000 3/21600 460.0 0.318 0.570 0.516 0.000 0.000 -0.000 3/21600 470.0 0.312 0.558 0.506 0.000 0.000 -0.000 3/21600 480.0 0.306 0.547 0.496 0.000 0.000 -0.000 3/21600 490.0 0.300 0.537 0.486 0.000 0.000 -0.000 3/21600 500.0 0.294 0.527 0.477 0.000 0.000 -0.000 3/21600 510.0 0.289 0.517 0.468 0.000 0.000 -0.000 3/21600 520.0 0.284 0.507 0.459 0.000 0.000 -0.000 3/21600 530.0 0.279 0.498 0.451 0.000 0.000 -0.000 3/21600 540.0 0.274 0.490 0.443 0.000 0.000 -0.000 3/21600 550.0 0.269 0.481 0.435 0.000 0.000 -0.000 3/21600 560.0 0.265 0.473 0.427 0.000 0.000 -0.000 3/21600 570.0 0.261 0.465 0.420 0.000 0.000 -0.000 3/21600 580.0 0.256 0.457 0.413 0.000 0.000 -0.000 3/21600 590.0 0.252 0.450 0.406 0.000 0.000 -0.000 3/21600 600.0 0.248 0.443 0.400 0.000 0.000 -0.000 3/21600 610.0 0.244 0.436 0.394 0.000 0.000 -0.000 3/21600 620.0 0.241 0.429 0.387 0.000 0.000 -0.000 3/21600 630.0 0.237 0.422 0.381 0.000 0.000 -0.000 3/21600 640.0 0.234 0.416 0.376 0.000 0.000 -0.000 3/21600 650.0 0.230 0.410 0.370 0.000 0.000 -0.000 3/21600 660.0 0.227 0.404 0.365 0.000 0.000 -0.000 3/21600 670.0 0.224 0.398 0.359 0.000 0.000 -0.000 3/21600 680.0 0.221 0.393 0.354 0.000 0.000 -0.000 3/21600 690.0 0.217 0.387 0.349 0.000 0.000 -0.000 3/21600 700.0 0.215 0.382 0.344 0.000 0.000 -0.000 3/21600 710.0 0.212 0.377 0.340 0.000 0.000 -0.000 3/21600 720.0 0.209 0.371 0.335 0.000 0.000 -0.000 3/21600 730.0 0.206 0.367 0.331 0.000 0.000 -0.000 3/21600 740.0 0.203 0.362 0.326 0.000 0.000 -0.000 3/21600 750.0 0.201 0.357 0.322 0.000 0.000 -0.000 3/21600 760.0 0.198 0.353 0.318 0.000 0.000 -0.000 3/21600 770.0 0.196 0.348 0.314 0.000 0.000 -0.000 3/21600 780.0 0.193 0.344 0.310 0.000 0.000 -0.000 3/21600 790.0 0.191 0.340 0.306 0.000 0.000 -0.000 3/21600 800.0 0.189 0.335 0.302 0.000 0.000 -0.000 3/21600 810.0 0.186 0.331 0.299 0.000 0.000 -0.000 3/21600 820.0 0.184 0.327 0.295 0.000 0.000 -0.000 3/21600 830.0 0.182 0.324 0.292 0.000 0.000 -0.000 3/21600 840.0 0.180 0.320 0.288 0.000 0.000 -0.000 3/21600 850.0 0.178 0.316 0.285 0.000 0.000 -0.000 3/21600 860.0 0.176 0.313 0.282 0.000 0.000 -0.000 3/21600 870.0 0.174 0.309 0.278 0.000 0.000 -0.000 3/21600 880.0 0.172 0.306 0.275 0.000 0.000 -0.000 3/21600 890.0 0.170 0.302 0.272 0.000 0.000 -0.000 3/21600 900.0 0.168 0.299 0.269 0.000 0.000 -0.000 3/21600 910.0 0.167 0.296 0.266 0.000 0.000 -0.000 3/21600 920.0 0.165 0.293 0.264 0.000 0.000 -0.000 3/21600 930.0 0.163 0.290 0.261 0.000 0.000 -0.000 3/21600 940.0 0.161 0.287 0.258 0.000 0.000 -0.000 3/21600 950.0 0.160 0.284 0.255 0.000 0.000 -0.000 3/21600 960.0 0.158 0.281 0.253 0.000 0.000 -0.000 3/21600 970.0 0.157 0.278 0.250 0.000 0.000 -0.000 3/21600 980.0 0.155 0.275 0.248 0.000 0.000 -0.000 3/21600 990.0 0.153 0.273 0.245 0.000 0.000 -0.000 3/21600 1000.0 0.152 0.270 0.243 0.000 0.000 -0.000 3/21600 Thermal conductivity related properties were written into "kappa-m459.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:12:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|