----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:34:19]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.698203740000002 0.000000000000000 0.000000000000000 b 0.000000000000000 20.921419600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.537690850000002 Atomic positions (fractional): *1 O 0.27496220157973 0.79737548155357 0.88312660019139 15.999 2 O 0.77496220157973 0.70262451844643 0.11687339980861 15.999 3 O 0.22503779842027 0.20262451844643 0.38312660019139 15.999 4 O 0.72503779842027 0.29737548155357 0.61687339980861 15.999 5 O 0.72503779842027 0.20262451844643 0.11687339980861 15.999 6 O 0.22503779842027 0.29737548155357 0.88312660019139 15.999 7 O 0.77496220157973 0.79737548155357 0.61687339980861 15.999 8 O 0.27496220157973 0.70262451844643 0.38312660019139 15.999 *9 O 0.31213568050558 0.55571145387613 0.39442294348875 15.999 10 O 0.81213568050558 0.94428854612387 0.60557705651125 15.999 11 O 0.81213568050558 0.55571145387613 0.10557705651125 15.999 12 O 0.31213568050558 0.94428854612387 0.89442294348875 15.999 13 O 0.68786431949442 0.44428854612387 0.60557705651125 15.999 14 O 0.18786431949442 0.05571145387613 0.39442294348875 15.999 *15 O 0.08778761978454 0.37966279604991 0.53981896442310 15.999 16 O 0.58778761978454 0.12033720395009 0.46018103557690 15.999 17 O 0.41221238021546 0.62033720395009 0.03981896442310 15.999 18 O 0.91221238021546 0.87966279604991 0.96018103557690 15.999 19 O 0.91221238021546 0.62033720395009 0.46018103557690 15.999 20 O 0.41221238021546 0.87966279604991 0.53981896442310 15.999 21 O 0.18786431949442 0.44428854612387 0.89442294348875 15.999 22 O 0.58778761978454 0.37966279604991 0.96018103557690 15.999 23 O 0.08778761978454 0.12033720395009 0.03981896442310 15.999 *24 O 0.72576697300291 0.36525712487105 0.37670783094290 15.999 25 O 0.22576697300291 0.13474287512895 0.62329216905710 15.999 26 O 0.77423302699709 0.63474287512895 0.87670783094290 15.999 27 O 0.27423302699709 0.86525712487105 0.12329216905710 15.999 28 O 0.27423302699709 0.63474287512895 0.62329216905710 15.999 29 O 0.77423302699709 0.86525712487105 0.37670783094290 15.999 30 O 0.22576697300291 0.36525712487105 0.12329216905710 15.999 31 O 0.72576697300291 0.13474287512895 0.87670783094290 15.999 32 O 0.68786431949442 0.05571145387613 0.10557705651125 15.999 *33 K 0.59344628676560 0.25265331808461 0.91947086757318 39.098 34 K 0.09344628676560 0.24734668191539 0.08052913242682 39.098 35 K 0.90655371323440 0.74734668191539 0.41947086757318 39.098 36 K 0.40655371323440 0.75265331808461 0.58052913242682 39.098 37 K 0.40655371323440 0.74734668191539 0.08052913242682 39.098 38 K 0.90655371323440 0.75265331808461 0.91947086757318 39.098 39 K 0.09344628676560 0.25265331808461 0.58052913242682 39.098 40 K 0.59344628676560 0.24734668191539 0.41947086757318 39.098 *41 K 0.40792518015175 0.06687784359264 0.94022129881933 39.098 42 K 0.59207481984826 0.56687784359264 0.55977870118067 39.098 43 K 0.09207481984825 0.93312215640736 0.44022129881933 39.098 44 K 0.09207481984825 0.56687784359264 0.94022129881933 39.098 45 K 0.59207481984826 0.93312215640736 0.05977870118067 39.098 46 K 0.40792518015175 0.43312215640736 0.44022129881933 39.098 47 K 0.90792518015174 0.06687784359264 0.55977870118067 39.098 *48 K 0.09329245514034 0.32238701779958 0.32709275230493 39.098 49 K 0.59329245514034 0.17761298220042 0.67290724769507 39.098 50 K 0.40670754485966 0.67761298220042 0.82709275230493 39.098 51 K 0.90670754485966 0.67761298220042 0.67290724769507 39.098 52 K 0.40670754485966 0.82238701779958 0.32709275230493 39.098 53 K 0.59329245514034 0.32238701779958 0.17290724769507 39.098 54 K 0.09329245514034 0.17761298220042 0.82709275230493 39.098 *55 K 0.41036419026604 0.36219823160214 0.70320156977217 39.098 56 K 0.91036419026604 0.13780176839786 0.29679843022783 39.098 57 K 0.08963580973396 0.63780176839786 0.20320156977217 39.098 58 K 0.58963580973396 0.86219823160214 0.79679843022783 39.098 59 K 0.58963580973396 0.63780176839786 0.29679843022783 39.098 60 K 0.08963580973396 0.86219823160214 0.70320156977217 39.098 61 K 0.91036419026604 0.36219823160214 0.79679843022783 39.098 62 K 0.41036419026604 0.13780176839786 0.20320156977217 39.098 63 K 0.90792518015174 0.43312215640736 0.05977870118067 39.098 64 K 0.90670754485966 0.82238701779958 0.17290724769507 39.098 *65 Ga 0.80599374491021 0.37207395964044 0.53399179179415 69.723 66 Ga 0.30599374491021 0.12792604035956 0.46600820820585 69.723 67 Ga 0.69400625508979 0.62792604035956 0.03399179179415 69.723 68 Ga 0.19400625508979 0.87207395964044 0.96600820820585 69.723 69 Ga 0.19400625508979 0.62792604035956 0.46600820820585 69.723 70 Ga 0.69400625508979 0.87207395964044 0.53399179179415 69.723 71 Ga 0.30599374491021 0.37207395964044 0.96600820820585 69.723 72 Ga 0.80599374491021 0.12792604035956 0.03399179179415 69.723 *73 Cs 0.42182621960047 0.49766183724415 0.15398747470912 132.905 74 Cs 0.92182621960047 0.00233816275585 0.84601252529088 132.905 75 Cs 0.07817378039953 0.50233816275585 0.65398747470912 132.905 76 Cs 0.57817378039953 0.99766183724415 0.34601252529088 132.905 77 Cs 0.57817378039953 0.50233816275585 0.84601252529088 132.905 78 Cs 0.07817378039953 0.99766183724415 0.15398747470912 132.905 79 Cs 0.92182621960047 0.49766183724415 0.34601252529088 132.905 80 Cs 0.42182621960047 0.00233816275585 0.65398747470912 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.698203740000002 0.000000000000000 0.000000000000000 b 0.000000000000000 20.921419600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.537690850000002 Atomic positions (fractional): *1 O 0.27496220157973 0.79737548155357 0.88312660019139 15.999 > 1 2 O 0.77496220157973 0.70262451844643 0.11687339980861 15.999 > 2 3 O 0.22503779842027 0.20262451844643 0.38312660019139 15.999 > 3 4 O 0.72503779842027 0.29737548155357 0.61687339980861 15.999 > 4 5 O 0.72503779842027 0.20262451844643 0.11687339980861 15.999 > 5 6 O 0.22503779842027 0.29737548155357 0.88312660019139 15.999 > 6 7 O 0.77496220157973 0.79737548155357 0.61687339980861 15.999 > 7 8 O 0.27496220157973 0.70262451844643 0.38312660019139 15.999 > 8 *9 O 0.31213568050558 0.55571145387613 0.39442294348875 15.999 > 9 10 O 0.81213568050558 0.94428854612387 0.60557705651125 15.999 > 10 11 O 0.81213568050558 0.55571145387613 0.10557705651125 15.999 > 11 12 O 0.31213568050558 0.94428854612387 0.89442294348875 15.999 > 12 13 O 0.68786431949442 0.44428854612387 0.60557705651125 15.999 > 13 14 O 0.18786431949442 0.05571145387613 0.39442294348875 15.999 > 14 *15 O 0.08778761978454 0.37966279604991 0.53981896442310 15.999 > 15 16 O 0.58778761978454 0.12033720395009 0.46018103557690 15.999 > 16 17 O 0.41221238021546 0.62033720395009 0.03981896442310 15.999 > 17 18 O 0.91221238021546 0.87966279604991 0.96018103557690 15.999 > 18 19 O 0.91221238021546 0.62033720395009 0.46018103557690 15.999 > 19 20 O 0.41221238021546 0.87966279604991 0.53981896442310 15.999 > 20 21 O 0.18786431949442 0.44428854612387 0.89442294348875 15.999 > 21 22 O 0.58778761978454 0.37966279604991 0.96018103557690 15.999 > 22 23 O 0.08778761978454 0.12033720395009 0.03981896442310 15.999 > 23 *24 O 0.72576697300291 0.36525712487105 0.37670783094290 15.999 > 24 25 O 0.22576697300291 0.13474287512895 0.62329216905710 15.999 > 25 26 O 0.77423302699709 0.63474287512895 0.87670783094290 15.999 > 26 27 O 0.27423302699709 0.86525712487105 0.12329216905710 15.999 > 27 28 O 0.27423302699709 0.63474287512895 0.62329216905710 15.999 > 28 29 O 0.77423302699709 0.86525712487105 0.37670783094290 15.999 > 29 30 O 0.22576697300291 0.36525712487105 0.12329216905710 15.999 > 30 31 O 0.72576697300291 0.13474287512895 0.87670783094290 15.999 > 31 32 O 0.68786431949442 0.05571145387613 0.10557705651125 15.999 > 32 *33 K 0.59344628676560 0.25265331808461 0.91947086757318 39.098 > 33 34 K 0.09344628676560 0.24734668191539 0.08052913242682 39.098 > 34 35 K 0.90655371323440 0.74734668191539 0.41947086757318 39.098 > 35 36 K 0.40655371323440 0.75265331808461 0.58052913242682 39.098 > 36 37 K 0.40655371323440 0.74734668191539 0.08052913242682 39.098 > 37 38 K 0.90655371323440 0.75265331808461 0.91947086757318 39.098 > 38 39 K 0.09344628676560 0.25265331808461 0.58052913242682 39.098 > 39 40 K 0.59344628676560 0.24734668191539 0.41947086757318 39.098 > 40 *41 K 0.40792518015175 0.06687784359264 0.94022129881933 39.098 > 41 42 K 0.59207481984826 0.56687784359264 0.55977870118067 39.098 > 42 43 K 0.09207481984825 0.93312215640736 0.44022129881933 39.098 > 43 44 K 0.09207481984825 0.56687784359264 0.94022129881933 39.098 > 44 45 K 0.59207481984826 0.93312215640736 0.05977870118067 39.098 > 45 46 K 0.40792518015175 0.43312215640736 0.44022129881933 39.098 > 46 47 K 0.90792518015174 0.06687784359264 0.55977870118067 39.098 > 47 *48 K 0.09329245514034 0.32238701779958 0.32709275230493 39.098 > 48 49 K 0.59329245514034 0.17761298220042 0.67290724769507 39.098 > 49 50 K 0.40670754485966 0.67761298220042 0.82709275230493 39.098 > 50 51 K 0.90670754485966 0.67761298220042 0.67290724769507 39.098 > 51 52 K 0.40670754485966 0.82238701779958 0.32709275230493 39.098 > 52 53 K 0.59329245514034 0.32238701779958 0.17290724769507 39.098 > 53 54 K 0.09329245514034 0.17761298220042 0.82709275230493 39.098 > 54 *55 K 0.41036419026604 0.36219823160214 0.70320156977217 39.098 > 55 56 K 0.91036419026604 0.13780176839786 0.29679843022783 39.098 > 56 57 K 0.08963580973396 0.63780176839786 0.20320156977217 39.098 > 57 58 K 0.58963580973396 0.86219823160214 0.79679843022783 39.098 > 58 59 K 0.58963580973396 0.63780176839786 0.29679843022783 39.098 > 59 60 K 0.08963580973396 0.86219823160214 0.70320156977217 39.098 > 60 61 K 0.91036419026604 0.36219823160214 0.79679843022783 39.098 > 61 62 K 0.41036419026604 0.13780176839786 0.20320156977217 39.098 > 62 63 K 0.90792518015174 0.43312215640736 0.05977870118067 39.098 > 63 64 K 0.90670754485966 0.82238701779958 0.17290724769507 39.098 > 64 *65 Ga 0.80599374491021 0.37207395964044 0.53399179179415 69.723 > 65 66 Ga 0.30599374491021 0.12792604035956 0.46600820820585 69.723 > 66 67 Ga 0.69400625508979 0.62792604035956 0.03399179179415 69.723 > 67 68 Ga 0.19400625508979 0.87207395964044 0.96600820820585 69.723 > 68 69 Ga 0.19400625508979 0.62792604035956 0.46600820820585 69.723 > 69 70 Ga 0.69400625508979 0.87207395964044 0.53399179179415 69.723 > 70 71 Ga 0.30599374491021 0.37207395964044 0.96600820820585 69.723 > 71 72 Ga 0.80599374491021 0.12792604035956 0.03399179179415 69.723 > 72 *73 Cs 0.42182621960047 0.49766183724415 0.15398747470912 132.905 > 73 74 Cs 0.92182621960047 0.00233816275585 0.84601252529088 132.905 > 74 75 Cs 0.07817378039953 0.50233816275585 0.65398747470912 132.905 > 75 76 Cs 0.57817378039953 0.99766183724415 0.34601252529088 132.905 > 76 77 Cs 0.57817378039953 0.50233816275585 0.84601252529088 132.905 > 77 78 Cs 0.07817378039953 0.99766183724415 0.15398747470912 132.905 > 78 79 Cs 0.92182621960047 0.49766183724415 0.34601252529088 132.905 > 79 80 Cs 0.42182621960047 0.00233816275585 0.65398747470912 132.905 > 80 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.698203740000002 0.000000000000000 0.000000000000000 b 0.000000000000000 20.921419600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.537690850000002 Atomic positions (fractional): *1 O 0.27496220157973 0.79737548155357 0.88312660019139 15.999 > 1 2 O 0.77496220157973 0.70262451844643 0.11687339980861 15.999 > 2 3 O 0.22503779842027 0.20262451844643 0.38312660019139 15.999 > 3 4 O 0.72503779842027 0.29737548155357 0.61687339980861 15.999 > 4 5 O 0.72503779842027 0.20262451844643 0.11687339980861 15.999 > 5 6 O 0.22503779842027 0.29737548155357 0.88312660019139 15.999 > 6 7 O 0.77496220157973 0.79737548155357 0.61687339980861 15.999 > 7 8 O 0.27496220157973 0.70262451844643 0.38312660019139 15.999 > 8 *9 O 0.31213568050558 0.55571145387613 0.39442294348875 15.999 > 9 10 O 0.81213568050558 0.94428854612387 0.60557705651125 15.999 > 10 11 O 0.81213568050558 0.55571145387613 0.10557705651125 15.999 > 11 12 O 0.31213568050558 0.94428854612387 0.89442294348875 15.999 > 12 13 O 0.68786431949442 0.44428854612387 0.60557705651125 15.999 > 13 14 O 0.18786431949442 0.05571145387613 0.39442294348875 15.999 > 14 *15 O 0.08778761978454 0.37966279604991 0.53981896442310 15.999 > 15 16 O 0.58778761978454 0.12033720395009 0.46018103557690 15.999 > 16 17 O 0.41221238021546 0.62033720395009 0.03981896442310 15.999 > 17 18 O 0.91221238021546 0.87966279604991 0.96018103557690 15.999 > 18 19 O 0.91221238021546 0.62033720395009 0.46018103557690 15.999 > 19 20 O 0.41221238021546 0.87966279604991 0.53981896442310 15.999 > 20 21 O 0.18786431949442 0.44428854612387 0.89442294348875 15.999 > 21 22 O 0.58778761978454 0.37966279604991 0.96018103557690 15.999 > 22 23 O 0.08778761978454 0.12033720395009 0.03981896442310 15.999 > 23 *24 O 0.72576697300291 0.36525712487105 0.37670783094290 15.999 > 24 25 O 0.22576697300291 0.13474287512895 0.62329216905710 15.999 > 25 26 O 0.77423302699709 0.63474287512895 0.87670783094290 15.999 > 26 27 O 0.27423302699709 0.86525712487105 0.12329216905710 15.999 > 27 28 O 0.27423302699709 0.63474287512895 0.62329216905710 15.999 > 28 29 O 0.77423302699709 0.86525712487105 0.37670783094290 15.999 > 29 30 O 0.22576697300291 0.36525712487105 0.12329216905710 15.999 > 30 31 O 0.72576697300291 0.13474287512895 0.87670783094290 15.999 > 31 32 O 0.68786431949442 0.05571145387613 0.10557705651125 15.999 > 32 *33 K 0.59344628676560 0.25265331808461 0.91947086757318 39.098 > 33 34 K 0.09344628676560 0.24734668191539 0.08052913242682 39.098 > 34 35 K 0.90655371323440 0.74734668191539 0.41947086757318 39.098 > 35 36 K 0.40655371323440 0.75265331808461 0.58052913242682 39.098 > 36 37 K 0.40655371323440 0.74734668191539 0.08052913242682 39.098 > 37 38 K 0.90655371323440 0.75265331808461 0.91947086757318 39.098 > 38 39 K 0.09344628676560 0.25265331808461 0.58052913242682 39.098 > 39 40 K 0.59344628676560 0.24734668191539 0.41947086757318 39.098 > 40 *41 K 0.40792518015175 0.06687784359264 0.94022129881933 39.098 > 41 42 K 0.59207481984826 0.56687784359264 0.55977870118067 39.098 > 42 43 K 0.09207481984825 0.93312215640736 0.44022129881933 39.098 > 43 44 K 0.09207481984825 0.56687784359264 0.94022129881933 39.098 > 44 45 K 0.59207481984826 0.93312215640736 0.05977870118067 39.098 > 45 46 K 0.40792518015175 0.43312215640736 0.44022129881933 39.098 > 46 47 K 0.90792518015174 0.06687784359264 0.55977870118067 39.098 > 47 *48 K 0.09329245514034 0.32238701779958 0.32709275230493 39.098 > 48 49 K 0.59329245514034 0.17761298220042 0.67290724769507 39.098 > 49 50 K 0.40670754485966 0.67761298220042 0.82709275230493 39.098 > 50 51 K 0.90670754485966 0.67761298220042 0.67290724769507 39.098 > 51 52 K 0.40670754485966 0.82238701779958 0.32709275230493 39.098 > 52 53 K 0.59329245514034 0.32238701779958 0.17290724769507 39.098 > 53 54 K 0.09329245514034 0.17761298220042 0.82709275230493 39.098 > 54 *55 K 0.41036419026604 0.36219823160214 0.70320156977217 39.098 > 55 56 K 0.91036419026604 0.13780176839786 0.29679843022783 39.098 > 56 57 K 0.08963580973396 0.63780176839786 0.20320156977217 39.098 > 57 58 K 0.58963580973396 0.86219823160214 0.79679843022783 39.098 > 58 59 K 0.58963580973396 0.63780176839786 0.29679843022783 39.098 > 59 60 K 0.08963580973396 0.86219823160214 0.70320156977217 39.098 > 60 61 K 0.91036419026604 0.36219823160214 0.79679843022783 39.098 > 61 62 K 0.41036419026604 0.13780176839786 0.20320156977217 39.098 > 62 63 K 0.90792518015174 0.43312215640736 0.05977870118067 39.098 > 63 64 K 0.90670754485966 0.82238701779958 0.17290724769507 39.098 > 64 *65 Ga 0.80599374491021 0.37207395964044 0.53399179179415 69.723 > 65 66 Ga 0.30599374491021 0.12792604035956 0.46600820820585 69.723 > 66 67 Ga 0.69400625508979 0.62792604035956 0.03399179179415 69.723 > 67 68 Ga 0.19400625508979 0.87207395964044 0.96600820820585 69.723 > 68 69 Ga 0.19400625508979 0.62792604035956 0.46600820820585 69.723 > 69 70 Ga 0.69400625508979 0.87207395964044 0.53399179179415 69.723 > 70 71 Ga 0.30599374491021 0.37207395964044 0.96600820820585 69.723 > 71 72 Ga 0.80599374491021 0.12792604035956 0.03399179179415 69.723 > 72 *73 Cs 0.42182621960047 0.49766183724415 0.15398747470912 132.905 > 73 74 Cs 0.92182621960047 0.00233816275585 0.84601252529088 132.905 > 74 75 Cs 0.07817378039953 0.50233816275585 0.65398747470912 132.905 > 75 76 Cs 0.57817378039953 0.99766183724415 0.34601252529088 132.905 > 76 77 Cs 0.57817378039953 0.50233816275585 0.84601252529088 132.905 > 77 78 Cs 0.07817378039953 0.99766183724415 0.15398747470912 132.905 > 78 79 Cs 0.92182621960047 0.49766183724415 0.34601252529088 132.905 > 79 80 Cs 0.42182621960047 0.00233816275585 0.65398747470912 132.905 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2342673 0.0000000 0.0000000 0.0000000 3.2335787 0.0000000 0.0000000 0.0000000 3.2253362 -------------------------- Born effective charges -------------------------- 1 O -1.7382296 0.2510415 0.0960023 0.2132693 -2.3666724 -0.2488884 0.1715907 -0.2589433 -1.8328889 2 O -1.7382296 -0.2510415 -0.0960023 -0.2132693 -2.3666724 -0.2488884 -0.1715907 -0.2589433 -1.8328889 3 O -1.7382296 0.2510415 -0.0960023 0.2132693 -2.3666724 0.2488884 -0.1715907 0.2589433 -1.8328889 4 O -1.7382296 -0.2510415 0.0960023 -0.2132693 -2.3666724 0.2488884 0.1715907 0.2589433 -1.8328889 5 O -1.7382296 0.2510415 0.0960023 0.2132693 -2.3666724 -0.2488884 0.1715907 -0.2589433 -1.8328889 6 O -1.7382296 -0.2510415 -0.0960023 -0.2132693 -2.3666724 -0.2488884 -0.1715907 -0.2589433 -1.8328889 7 O -1.7382296 0.2510415 -0.0960023 0.2132693 -2.3666724 0.2488884 -0.1715907 0.2589433 -1.8328889 8 O -1.7382296 -0.2510415 0.0960023 -0.2132693 -2.3666724 0.2488884 0.1715907 0.2589433 -1.8328889 9 O -2.0345414 0.2048295 0.1300576 0.1700814 -2.1187381 -0.3033192 0.1896697 -0.3145879 -1.9362033 10 O -2.0345414 -0.2048295 -0.1300576 -0.1700814 -2.1187381 -0.3033192 -0.1896697 -0.3145879 -1.9362033 11 O -2.0345414 0.2048295 -0.1300576 0.1700814 -2.1187381 0.3033192 -0.1896697 0.3145879 -1.9362033 12 O -2.0345414 -0.2048295 0.1300576 -0.1700814 -2.1187381 0.3033192 0.1896697 0.3145879 -1.9362033 13 O -2.0345414 0.2048295 0.1300576 0.1700814 -2.1187381 -0.3033192 0.1896697 -0.3145879 -1.9362033 14 O -2.0345414 -0.2048295 -0.1300576 -0.1700814 -2.1187381 -0.3033192 -0.1896697 -0.3145879 -1.9362033 15 O -2.4420659 -0.0760068 -0.0177951 -0.1301716 -1.9245523 -0.1126862 -0.0650724 -0.1179942 -1.6658293 16 O -2.4420659 0.0760068 0.0177951 0.1301716 -1.9245523 -0.1126862 0.0650724 -0.1179942 -1.6658293 17 O -2.4420659 -0.0760068 0.0177951 -0.1301716 -1.9245523 0.1126862 0.0650724 0.1179942 -1.6658293 18 O -2.4420659 0.0760068 -0.0177951 0.1301716 -1.9245523 0.1126862 -0.0650724 0.1179942 -1.6658293 19 O -2.4420659 -0.0760068 -0.0177951 -0.1301716 -1.9245523 -0.1126862 -0.0650724 -0.1179942 -1.6658293 20 O -2.4420659 0.0760068 0.0177951 0.1301716 -1.9245523 -0.1126862 0.0650724 -0.1179942 -1.6658293 21 O -2.0345414 0.2048295 -0.1300576 0.1700814 -2.1187381 0.3033192 -0.1896697 0.3145879 -1.9362033 22 O -2.4420659 -0.0760068 0.0177951 -0.1301716 -1.9245523 0.1126862 0.0650724 0.1179942 -1.6658293 23 O -2.4420659 0.0760068 -0.0177951 0.1301716 -1.9245523 0.1126862 -0.0650724 0.1179942 -1.6658293 24 O -1.7658791 -0.1151336 -0.2002444 -0.0681496 -1.8880128 -0.0441973 -0.2527190 -0.1566616 -2.4551573 25 O -1.7658791 0.1151336 0.2002444 0.0681496 -1.8880128 -0.0441973 0.2527190 -0.1566616 -2.4551573 26 O -1.7658791 -0.1151336 0.2002444 -0.0681496 -1.8880128 0.0441973 0.2527190 0.1566616 -2.4551573 27 O -1.7658791 0.1151336 -0.2002444 0.0681496 -1.8880128 0.0441973 -0.2527190 0.1566616 -2.4551573 28 O -1.7658791 -0.1151336 -0.2002444 -0.0681496 -1.8880128 -0.0441973 -0.2527190 -0.1566616 -2.4551573 29 O -1.7658791 0.1151336 0.2002444 0.0681496 -1.8880128 -0.0441973 0.2527190 -0.1566616 -2.4551573 30 O -1.7658791 -0.1151336 0.2002444 -0.0681496 -1.8880128 0.0441973 0.2527190 0.1566616 -2.4551573 31 O -1.7658791 0.1151336 -0.2002444 0.0681496 -1.8880128 0.0441973 -0.2527190 0.1566616 -2.4551573 32 O -2.0345414 -0.2048295 0.1300576 -0.1700814 -2.1187381 0.3033192 0.1896697 0.3145879 -1.9362033 33 K 1.0477420 -0.2471200 0.0583079 -0.2325716 1.4051931 -0.1401858 0.0460754 -0.0954302 0.9969168 34 K 1.0477420 0.2471200 -0.0583079 0.2325716 1.4051931 -0.1401858 -0.0460754 -0.0954302 0.9969168 35 K 1.0477420 -0.2471200 -0.0583079 -0.2325716 1.4051931 0.1401858 -0.0460754 0.0954302 0.9969168 36 K 1.0477420 0.2471200 0.0583079 0.2325716 1.4051931 0.1401858 0.0460754 0.0954302 0.9969168 37 K 1.0477420 -0.2471200 0.0583079 -0.2325716 1.4051931 -0.1401858 0.0460754 -0.0954302 0.9969168 38 K 1.0477420 0.2471200 -0.0583079 0.2325716 1.4051931 -0.1401858 -0.0460754 -0.0954302 0.9969168 39 K 1.0477420 -0.2471200 -0.0583079 -0.2325716 1.4051931 0.1401858 -0.0460754 0.0954302 0.9969168 40 K 1.0477420 0.2471200 0.0583079 0.2325716 1.4051931 0.1401858 0.0460754 0.0954302 0.9969168 41 K 1.3332543 0.1212050 0.0019966 0.1093996 1.0222602 0.0809798 0.0522984 0.0543923 1.0133885 42 K 1.3332543 -0.1212050 0.0019966 -0.1093996 1.0222602 -0.0809798 0.0522984 -0.0543923 1.0133885 43 K 1.3332543 0.1212050 -0.0019966 0.1093996 1.0222602 -0.0809798 -0.0522984 -0.0543923 1.0133885 44 K 1.3332543 -0.1212050 -0.0019966 -0.1093996 1.0222602 0.0809798 -0.0522984 0.0543923 1.0133885 45 K 1.3332543 0.1212050 0.0019966 0.1093996 1.0222602 0.0809798 0.0522984 0.0543923 1.0133885 46 K 1.3332543 -0.1212050 0.0019966 -0.1093996 1.0222602 -0.0809798 0.0522984 -0.0543923 1.0133885 47 K 1.3332543 0.1212050 -0.0019966 0.1093996 1.0222602 -0.0809798 -0.0522984 -0.0543923 1.0133885 48 K 1.0470622 -0.1044987 -0.1439295 -0.1246850 1.1711960 0.0480995 -0.1163765 0.0281662 1.2337366 49 K 1.0470622 0.1044987 0.1439295 0.1246850 1.1711960 0.0480995 0.1163765 0.0281662 1.2337366 50 K 1.0470622 -0.1044987 0.1439295 -0.1246850 1.1711960 -0.0480995 0.1163765 -0.0281662 1.2337366 51 K 1.0470622 -0.1044987 -0.1439295 -0.1246850 1.1711960 0.0480995 -0.1163765 0.0281662 1.2337366 52 K 1.0470622 0.1044987 0.1439295 0.1246850 1.1711960 0.0480995 0.1163765 0.0281662 1.2337366 53 K 1.0470622 -0.1044987 0.1439295 -0.1246850 1.1711960 -0.0480995 0.1163765 -0.0281662 1.2337366 54 K 1.0470622 0.1044987 -0.1439295 0.1246850 1.1711960 -0.0480995 -0.1163765 -0.0281662 1.2337366 55 K 1.2254595 -0.0095435 -0.1086614 -0.0073429 0.9333373 -0.0102551 -0.1376705 -0.0111987 1.1964154 56 K 1.2254595 0.0095435 0.1086614 0.0073429 0.9333373 -0.0102551 0.1376705 -0.0111987 1.1964154 57 K 1.2254595 -0.0095435 0.1086614 -0.0073429 0.9333373 0.0102551 0.1376705 0.0111987 1.1964154 58 K 1.2254595 0.0095435 -0.1086614 0.0073429 0.9333373 0.0102551 -0.1376705 0.0111987 1.1964154 59 K 1.2254595 -0.0095435 -0.1086614 -0.0073429 0.9333373 -0.0102551 -0.1376705 -0.0111987 1.1964154 60 K 1.2254595 0.0095435 0.1086614 0.0073429 0.9333373 -0.0102551 0.1376705 -0.0111987 1.1964154 61 K 1.2254595 -0.0095435 0.1086614 -0.0073429 0.9333373 0.0102551 0.1376705 0.0111987 1.1964154 62 K 1.2254595 0.0095435 -0.1086614 0.0073429 0.9333373 0.0102551 -0.1376705 0.0111987 1.1964154 63 K 1.3332543 -0.1212050 -0.0019966 -0.1093996 1.0222602 0.0809798 -0.0522984 0.0543923 1.0133885 64 K 1.0470622 0.1044987 -0.1439295 0.1246850 1.1711960 -0.0480995 -0.1163765 -0.0281662 1.2337366 65 Ga 2.1634957 0.0766778 0.0013503 0.1276818 2.3640459 -0.0681082 -0.0288464 0.0188096 2.2858557 66 Ga 2.1634957 -0.0766778 -0.0013503 -0.1276818 2.3640459 -0.0681082 0.0288464 0.0188096 2.2858557 67 Ga 2.1634957 0.0766778 -0.0013503 0.1276818 2.3640459 0.0681082 0.0288464 -0.0188096 2.2858557 68 Ga 2.1634957 -0.0766778 0.0013503 -0.1276818 2.3640459 0.0681082 -0.0288464 -0.0188096 2.2858557 69 Ga 2.1634957 0.0766778 0.0013503 0.1276818 2.3640459 -0.0681082 -0.0288464 0.0188096 2.2858557 70 Ga 2.1634957 -0.0766778 -0.0013503 -0.1276818 2.3640459 -0.0681082 0.0288464 0.0188096 2.2858557 71 Ga 2.1634957 0.0766778 -0.0013503 0.1276818 2.3640459 0.0681082 0.0288464 -0.0188096 2.2858557 72 Ga 2.1634957 -0.0766778 0.0013503 -0.1276818 2.3640459 0.0681082 -0.0288464 -0.0188096 2.2858557 73 Cs 1.1637023 0.3316223 -0.1931447 0.2169612 1.4019429 0.1191746 -0.0821689 0.0816126 1.1637658 74 Cs 1.1637023 -0.3316223 0.1931447 -0.2169612 1.4019429 0.1191746 0.0821689 0.0816126 1.1637658 75 Cs 1.1637023 0.3316223 0.1931447 0.2169612 1.4019429 -0.1191746 0.0821689 -0.0816126 1.1637658 76 Cs 1.1637023 -0.3316223 -0.1931447 -0.2169612 1.4019429 -0.1191746 -0.0821689 -0.0816126 1.1637658 77 Cs 1.1637023 0.3316223 -0.1931447 0.2169612 1.4019429 0.1191746 -0.0821689 0.0816126 1.1637658 78 Cs 1.1637023 -0.3316223 0.1931447 -0.2169612 1.4019429 0.1191746 0.0821689 0.0816126 1.1637658 79 Cs 1.1637023 0.3316223 0.1931447 0.2169612 1.4019429 -0.1191746 0.0821689 -0.0816126 1.1637658 80 Cs 1.1637023 -0.3316223 -0.1931447 -0.2169612 1.4019429 -0.1191746 -0.0821689 -0.0816126 1.1637658 ---------------------------------------------------------------------------- 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: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3630), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 0.701 Solver_block: 200 / 1200 - Time: 0.609 Solver_block: 300 / 1200 - Time: 0.611 Solver_block: 400 / 1200 - Time: 0.610 Solver_block: 500 / 1200 - Time: 0.611 Solver_block: 600 / 1200 - Time: 0.610 Solver_block: 700 / 1200 - Time: 0.609 Solver_block: 800 / 1200 - Time: 0.609 Solver_block: 900 / 1200 - Time: 0.611 Solver_block: 1000 / 1200 - Time: 0.611 Solver_block: 1100 / 1200 - Time: 0.610 Solver_block: 1200 / 1200 - Time: 0.608 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.601 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3630), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), 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 00:35:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:35:09]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.698203740000002 0.000000000000000 0.000000000000000 b 0.000000000000000 20.921419600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.537690850000002 Atomic positions (fractional): 1 O 0.27496220157973 0.79737548155357 0.88312660019139 15.999 2 O 0.77496220157973 0.70262451844643 0.11687339980861 15.999 3 O 0.22503779842027 0.20262451844643 0.38312660019139 15.999 4 O 0.72503779842027 0.29737548155357 0.61687339980861 15.999 5 O 0.72503779842027 0.20262451844643 0.11687339980861 15.999 6 O 0.22503779842027 0.29737548155357 0.88312660019139 15.999 7 O 0.77496220157973 0.79737548155357 0.61687339980861 15.999 8 O 0.27496220157973 0.70262451844643 0.38312660019139 15.999 9 O 0.31213568050558 0.55571145387613 0.39442294348875 15.999 10 O 0.81213568050558 0.94428854612387 0.60557705651125 15.999 11 O 0.81213568050558 0.55571145387613 0.10557705651125 15.999 12 O 0.31213568050558 0.94428854612387 0.89442294348875 15.999 13 O 0.68786431949442 0.44428854612387 0.60557705651125 15.999 14 O 0.18786431949442 0.05571145387613 0.39442294348875 15.999 15 O 0.08778761978454 0.37966279604991 0.53981896442310 15.999 16 O 0.58778761978454 0.12033720395009 0.46018103557690 15.999 17 O 0.41221238021546 0.62033720395009 0.03981896442310 15.999 18 O 0.91221238021546 0.87966279604991 0.96018103557690 15.999 19 O 0.91221238021546 0.62033720395009 0.46018103557690 15.999 20 O 0.41221238021546 0.87966279604991 0.53981896442310 15.999 21 O 0.18786431949442 0.44428854612387 0.89442294348875 15.999 22 O 0.58778761978454 0.37966279604991 0.96018103557690 15.999 23 O 0.08778761978454 0.12033720395009 0.03981896442310 15.999 24 O 0.72576697300291 0.36525712487105 0.37670783094290 15.999 25 O 0.22576697300291 0.13474287512895 0.62329216905710 15.999 26 O 0.77423302699709 0.63474287512895 0.87670783094290 15.999 27 O 0.27423302699709 0.86525712487105 0.12329216905710 15.999 28 O 0.27423302699709 0.63474287512895 0.62329216905710 15.999 29 O 0.77423302699709 0.86525712487105 0.37670783094290 15.999 30 O 0.22576697300291 0.36525712487105 0.12329216905710 15.999 31 O 0.72576697300291 0.13474287512895 0.87670783094290 15.999 32 O 0.68786431949442 0.05571145387613 0.10557705651125 15.999 33 K 0.59344628676560 0.25265331808461 0.91947086757318 39.098 34 K 0.09344628676560 0.24734668191539 0.08052913242682 39.098 35 K 0.90655371323440 0.74734668191539 0.41947086757318 39.098 36 K 0.40655371323440 0.75265331808461 0.58052913242682 39.098 37 K 0.40655371323440 0.74734668191539 0.08052913242682 39.098 38 K 0.90655371323440 0.75265331808461 0.91947086757318 39.098 39 K 0.09344628676560 0.25265331808461 0.58052913242682 39.098 40 K 0.59344628676560 0.24734668191539 0.41947086757318 39.098 41 K 0.40792518015175 0.06687784359264 0.94022129881933 39.098 42 K 0.59207481984826 0.56687784359264 0.55977870118067 39.098 43 K 0.09207481984825 0.93312215640736 0.44022129881933 39.098 44 K 0.09207481984825 0.56687784359264 0.94022129881933 39.098 45 K 0.59207481984826 0.93312215640736 0.05977870118067 39.098 46 K 0.40792518015175 0.43312215640736 0.44022129881933 39.098 47 K 0.90792518015174 0.06687784359264 0.55977870118067 39.098 48 K 0.09329245514034 0.32238701779958 0.32709275230493 39.098 49 K 0.59329245514034 0.17761298220042 0.67290724769507 39.098 50 K 0.40670754485966 0.67761298220042 0.82709275230493 39.098 51 K 0.90670754485966 0.67761298220042 0.67290724769507 39.098 52 K 0.40670754485966 0.82238701779958 0.32709275230493 39.098 53 K 0.59329245514034 0.32238701779958 0.17290724769507 39.098 54 K 0.09329245514034 0.17761298220042 0.82709275230493 39.098 55 K 0.41036419026604 0.36219823160214 0.70320156977217 39.098 56 K 0.91036419026604 0.13780176839786 0.29679843022783 39.098 57 K 0.08963580973396 0.63780176839786 0.20320156977217 39.098 58 K 0.58963580973396 0.86219823160214 0.79679843022783 39.098 59 K 0.58963580973396 0.63780176839786 0.29679843022783 39.098 60 K 0.08963580973396 0.86219823160214 0.70320156977217 39.098 61 K 0.91036419026604 0.36219823160214 0.79679843022783 39.098 62 K 0.41036419026604 0.13780176839786 0.20320156977217 39.098 63 K 0.90792518015174 0.43312215640736 0.05977870118067 39.098 64 K 0.90670754485966 0.82238701779958 0.17290724769507 39.098 65 Ga 0.80599374491021 0.37207395964044 0.53399179179415 69.723 66 Ga 0.30599374491021 0.12792604035956 0.46600820820585 69.723 67 Ga 0.69400625508979 0.62792604035956 0.03399179179415 69.723 68 Ga 0.19400625508979 0.87207395964044 0.96600820820585 69.723 69 Ga 0.19400625508979 0.62792604035956 0.46600820820585 69.723 70 Ga 0.69400625508979 0.87207395964044 0.53399179179415 69.723 71 Ga 0.30599374491021 0.37207395964044 0.96600820820585 69.723 72 Ga 0.80599374491021 0.12792604035956 0.03399179179415 69.723 73 Cs 0.42182621960047 0.49766183724415 0.15398747470912 132.905 74 Cs 0.92182621960047 0.00233816275585 0.84601252529088 132.905 75 Cs 0.07817378039953 0.50233816275585 0.65398747470912 132.905 76 Cs 0.57817378039953 0.99766183724415 0.34601252529088 132.905 77 Cs 0.57817378039953 0.50233816275585 0.84601252529088 132.905 78 Cs 0.07817378039953 0.99766183724415 0.15398747470912 132.905 79 Cs 0.92182621960047 0.49766183724415 0.34601252529088 132.905 80 Cs 0.42182621960047 0.00233816275585 0.65398747470912 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.698203740000002 0.000000000000000 0.000000000000000 b 0.000000000000000 20.921419600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.537690850000002 Atomic positions (fractional): 1 O 0.27496220157973 0.79737548155357 0.88312660019139 15.999 > 1 2 O 0.77496220157973 0.70262451844643 0.11687339980861 15.999 > 2 3 O 0.22503779842027 0.20262451844643 0.38312660019139 15.999 > 3 4 O 0.72503779842027 0.29737548155357 0.61687339980861 15.999 > 4 5 O 0.72503779842027 0.20262451844643 0.11687339980861 15.999 > 5 6 O 0.22503779842027 0.29737548155357 0.88312660019139 15.999 > 6 7 O 0.77496220157973 0.79737548155357 0.61687339980861 15.999 > 7 8 O 0.27496220157973 0.70262451844643 0.38312660019139 15.999 > 8 9 O 0.31213568050558 0.55571145387613 0.39442294348875 15.999 > 9 10 O 0.81213568050558 0.94428854612387 0.60557705651125 15.999 > 10 11 O 0.81213568050558 0.55571145387613 0.10557705651125 15.999 > 11 12 O 0.31213568050558 0.94428854612387 0.89442294348875 15.999 > 12 13 O 0.68786431949442 0.44428854612387 0.60557705651125 15.999 > 13 14 O 0.18786431949442 0.05571145387613 0.39442294348875 15.999 > 14 15 O 0.08778761978454 0.37966279604991 0.53981896442310 15.999 > 15 16 O 0.58778761978454 0.12033720395009 0.46018103557690 15.999 > 16 17 O 0.41221238021546 0.62033720395009 0.03981896442310 15.999 > 17 18 O 0.91221238021546 0.87966279604991 0.96018103557690 15.999 > 18 19 O 0.91221238021546 0.62033720395009 0.46018103557690 15.999 > 19 20 O 0.41221238021546 0.87966279604991 0.53981896442310 15.999 > 20 21 O 0.18786431949442 0.44428854612387 0.89442294348875 15.999 > 21 22 O 0.58778761978454 0.37966279604991 0.96018103557690 15.999 > 22 23 O 0.08778761978454 0.12033720395009 0.03981896442310 15.999 > 23 24 O 0.72576697300291 0.36525712487105 0.37670783094290 15.999 > 24 25 O 0.22576697300291 0.13474287512895 0.62329216905710 15.999 > 25 26 O 0.77423302699709 0.63474287512895 0.87670783094290 15.999 > 26 27 O 0.27423302699709 0.86525712487105 0.12329216905710 15.999 > 27 28 O 0.27423302699709 0.63474287512895 0.62329216905710 15.999 > 28 29 O 0.77423302699709 0.86525712487105 0.37670783094290 15.999 > 29 30 O 0.22576697300291 0.36525712487105 0.12329216905710 15.999 > 30 31 O 0.72576697300291 0.13474287512895 0.87670783094290 15.999 > 31 32 O 0.68786431949442 0.05571145387613 0.10557705651125 15.999 > 32 33 K 0.59344628676560 0.25265331808461 0.91947086757318 39.098 > 33 34 K 0.09344628676560 0.24734668191539 0.08052913242682 39.098 > 34 35 K 0.90655371323440 0.74734668191539 0.41947086757318 39.098 > 35 36 K 0.40655371323440 0.75265331808461 0.58052913242682 39.098 > 36 37 K 0.40655371323440 0.74734668191539 0.08052913242682 39.098 > 37 38 K 0.90655371323440 0.75265331808461 0.91947086757318 39.098 > 38 39 K 0.09344628676560 0.25265331808461 0.58052913242682 39.098 > 39 40 K 0.59344628676560 0.24734668191539 0.41947086757318 39.098 > 40 41 K 0.40792518015175 0.06687784359264 0.94022129881933 39.098 > 41 42 K 0.59207481984826 0.56687784359264 0.55977870118067 39.098 > 42 43 K 0.09207481984825 0.93312215640736 0.44022129881933 39.098 > 43 44 K 0.09207481984825 0.56687784359264 0.94022129881933 39.098 > 44 45 K 0.59207481984826 0.93312215640736 0.05977870118067 39.098 > 45 46 K 0.40792518015175 0.43312215640736 0.44022129881933 39.098 > 46 47 K 0.90792518015174 0.06687784359264 0.55977870118067 39.098 > 47 48 K 0.09329245514034 0.32238701779958 0.32709275230493 39.098 > 48 49 K 0.59329245514034 0.17761298220042 0.67290724769507 39.098 > 49 50 K 0.40670754485966 0.67761298220042 0.82709275230493 39.098 > 50 51 K 0.90670754485966 0.67761298220042 0.67290724769507 39.098 > 51 52 K 0.40670754485966 0.82238701779958 0.32709275230493 39.098 > 52 53 K 0.59329245514034 0.32238701779958 0.17290724769507 39.098 > 53 54 K 0.09329245514034 0.17761298220042 0.82709275230493 39.098 > 54 55 K 0.41036419026604 0.36219823160214 0.70320156977217 39.098 > 55 56 K 0.91036419026604 0.13780176839786 0.29679843022783 39.098 > 56 57 K 0.08963580973396 0.63780176839786 0.20320156977217 39.098 > 57 58 K 0.58963580973396 0.86219823160214 0.79679843022783 39.098 > 58 59 K 0.58963580973396 0.63780176839786 0.29679843022783 39.098 > 59 60 K 0.08963580973396 0.86219823160214 0.70320156977217 39.098 > 60 61 K 0.91036419026604 0.36219823160214 0.79679843022783 39.098 > 61 62 K 0.41036419026604 0.13780176839786 0.20320156977217 39.098 > 62 63 K 0.90792518015174 0.43312215640736 0.05977870118067 39.098 > 63 64 K 0.90670754485966 0.82238701779958 0.17290724769507 39.098 > 64 65 Ga 0.80599374491021 0.37207395964044 0.53399179179415 69.723 > 65 66 Ga 0.30599374491021 0.12792604035956 0.46600820820585 69.723 > 66 67 Ga 0.69400625508979 0.62792604035956 0.03399179179415 69.723 > 67 68 Ga 0.19400625508979 0.87207395964044 0.96600820820585 69.723 > 68 69 Ga 0.19400625508979 0.62792604035956 0.46600820820585 69.723 > 69 70 Ga 0.69400625508979 0.87207395964044 0.53399179179415 69.723 > 70 71 Ga 0.30599374491021 0.37207395964044 0.96600820820585 69.723 > 71 72 Ga 0.80599374491021 0.12792604035956 0.03399179179415 69.723 > 72 73 Cs 0.42182621960047 0.49766183724415 0.15398747470912 132.905 > 73 74 Cs 0.92182621960047 0.00233816275585 0.84601252529088 132.905 > 74 75 Cs 0.07817378039953 0.50233816275585 0.65398747470912 132.905 > 75 76 Cs 0.57817378039953 0.99766183724415 0.34601252529088 132.905 > 76 77 Cs 0.57817378039953 0.50233816275585 0.84601252529088 132.905 > 77 78 Cs 0.07817378039953 0.99766183724415 0.15398747470912 132.905 > 78 79 Cs 0.92182621960047 0.49766183724415 0.34601252529088 132.905 > 79 80 Cs 0.42182621960047 0.00233816275585 0.65398747470912 132.905 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2342673 0.0000000 0.0000000 0.0000000 3.2335787 0.0000000 0.0000000 0.0000000 3.2253362 -------------------------- Born effective charges -------------------------- 1 O -1.7382296 0.2510415 0.0960023 0.2132693 -2.3666724 -0.2488884 0.1715907 -0.2589433 -1.8328889 2 O -1.7382296 -0.2510415 -0.0960023 -0.2132693 -2.3666724 -0.2488884 -0.1715907 -0.2589433 -1.8328889 3 O -1.7382296 0.2510415 -0.0960023 0.2132693 -2.3666724 0.2488884 -0.1715907 0.2589433 -1.8328889 4 O -1.7382296 -0.2510415 0.0960023 -0.2132693 -2.3666724 0.2488884 0.1715907 0.2589433 -1.8328889 5 O -1.7382296 0.2510415 0.0960023 0.2132693 -2.3666724 -0.2488884 0.1715907 -0.2589433 -1.8328889 6 O -1.7382296 -0.2510415 -0.0960023 -0.2132693 -2.3666724 -0.2488884 -0.1715907 -0.2589433 -1.8328889 7 O -1.7382296 0.2510415 -0.0960023 0.2132693 -2.3666724 0.2488884 -0.1715907 0.2589433 -1.8328889 8 O -1.7382296 -0.2510415 0.0960023 -0.2132693 -2.3666724 0.2488884 0.1715907 0.2589433 -1.8328889 9 O -2.0345414 0.2048295 0.1300576 0.1700814 -2.1187381 -0.3033192 0.1896697 -0.3145879 -1.9362033 10 O -2.0345414 -0.2048295 -0.1300576 -0.1700814 -2.1187381 -0.3033192 -0.1896697 -0.3145879 -1.9362033 11 O -2.0345414 0.2048295 -0.1300576 0.1700814 -2.1187381 0.3033192 -0.1896697 0.3145879 -1.9362033 12 O -2.0345414 -0.2048295 0.1300576 -0.1700814 -2.1187381 0.3033192 0.1896697 0.3145879 -1.9362033 13 O -2.0345414 0.2048295 0.1300576 0.1700814 -2.1187381 -0.3033192 0.1896697 -0.3145879 -1.9362033 14 O -2.0345414 -0.2048295 -0.1300576 -0.1700814 -2.1187381 -0.3033192 -0.1896697 -0.3145879 -1.9362033 15 O -2.4420659 -0.0760068 -0.0177951 -0.1301716 -1.9245523 -0.1126862 -0.0650724 -0.1179942 -1.6658293 16 O -2.4420659 0.0760068 0.0177951 0.1301716 -1.9245523 -0.1126862 0.0650724 -0.1179942 -1.6658293 17 O -2.4420659 -0.0760068 0.0177951 -0.1301716 -1.9245523 0.1126862 0.0650724 0.1179942 -1.6658293 18 O -2.4420659 0.0760068 -0.0177951 0.1301716 -1.9245523 0.1126862 -0.0650724 0.1179942 -1.6658293 19 O -2.4420659 -0.0760068 -0.0177951 -0.1301716 -1.9245523 -0.1126862 -0.0650724 -0.1179942 -1.6658293 20 O -2.4420659 0.0760068 0.0177951 0.1301716 -1.9245523 -0.1126862 0.0650724 -0.1179942 -1.6658293 21 O -2.0345414 0.2048295 -0.1300576 0.1700814 -2.1187381 0.3033192 -0.1896697 0.3145879 -1.9362033 22 O -2.4420659 -0.0760068 0.0177951 -0.1301716 -1.9245523 0.1126862 0.0650724 0.1179942 -1.6658293 23 O -2.4420659 0.0760068 -0.0177951 0.1301716 -1.9245523 0.1126862 -0.0650724 0.1179942 -1.6658293 24 O -1.7658791 -0.1151336 -0.2002444 -0.0681496 -1.8880128 -0.0441973 -0.2527190 -0.1566616 -2.4551573 25 O -1.7658791 0.1151336 0.2002444 0.0681496 -1.8880128 -0.0441973 0.2527190 -0.1566616 -2.4551573 26 O -1.7658791 -0.1151336 0.2002444 -0.0681496 -1.8880128 0.0441973 0.2527190 0.1566616 -2.4551573 27 O -1.7658791 0.1151336 -0.2002444 0.0681496 -1.8880128 0.0441973 -0.2527190 0.1566616 -2.4551573 28 O -1.7658791 -0.1151336 -0.2002444 -0.0681496 -1.8880128 -0.0441973 -0.2527190 -0.1566616 -2.4551573 29 O -1.7658791 0.1151336 0.2002444 0.0681496 -1.8880128 -0.0441973 0.2527190 -0.1566616 -2.4551573 30 O -1.7658791 -0.1151336 0.2002444 -0.0681496 -1.8880128 0.0441973 0.2527190 0.1566616 -2.4551573 31 O -1.7658791 0.1151336 -0.2002444 0.0681496 -1.8880128 0.0441973 -0.2527190 0.1566616 -2.4551573 32 O -2.0345414 -0.2048295 0.1300576 -0.1700814 -2.1187381 0.3033192 0.1896697 0.3145879 -1.9362033 33 K 1.0477420 -0.2471200 0.0583079 -0.2325716 1.4051931 -0.1401858 0.0460754 -0.0954302 0.9969168 34 K 1.0477420 0.2471200 -0.0583079 0.2325716 1.4051931 -0.1401858 -0.0460754 -0.0954302 0.9969168 35 K 1.0477420 -0.2471200 -0.0583079 -0.2325716 1.4051931 0.1401858 -0.0460754 0.0954302 0.9969168 36 K 1.0477420 0.2471200 0.0583079 0.2325716 1.4051931 0.1401858 0.0460754 0.0954302 0.9969168 37 K 1.0477420 -0.2471200 0.0583079 -0.2325716 1.4051931 -0.1401858 0.0460754 -0.0954302 0.9969168 38 K 1.0477420 0.2471200 -0.0583079 0.2325716 1.4051931 -0.1401858 -0.0460754 -0.0954302 0.9969168 39 K 1.0477420 -0.2471200 -0.0583079 -0.2325716 1.4051931 0.1401858 -0.0460754 0.0954302 0.9969168 40 K 1.0477420 0.2471200 0.0583079 0.2325716 1.4051931 0.1401858 0.0460754 0.0954302 0.9969168 41 K 1.3332543 0.1212050 0.0019966 0.1093996 1.0222602 0.0809798 0.0522984 0.0543923 1.0133885 42 K 1.3332543 -0.1212050 0.0019966 -0.1093996 1.0222602 -0.0809798 0.0522984 -0.0543923 1.0133885 43 K 1.3332543 0.1212050 -0.0019966 0.1093996 1.0222602 -0.0809798 -0.0522984 -0.0543923 1.0133885 44 K 1.3332543 -0.1212050 -0.0019966 -0.1093996 1.0222602 0.0809798 -0.0522984 0.0543923 1.0133885 45 K 1.3332543 0.1212050 0.0019966 0.1093996 1.0222602 0.0809798 0.0522984 0.0543923 1.0133885 46 K 1.3332543 -0.1212050 0.0019966 -0.1093996 1.0222602 -0.0809798 0.0522984 -0.0543923 1.0133885 47 K 1.3332543 0.1212050 -0.0019966 0.1093996 1.0222602 -0.0809798 -0.0522984 -0.0543923 1.0133885 48 K 1.0470622 -0.1044987 -0.1439295 -0.1246850 1.1711960 0.0480995 -0.1163765 0.0281662 1.2337366 49 K 1.0470622 0.1044987 0.1439295 0.1246850 1.1711960 0.0480995 0.1163765 0.0281662 1.2337366 50 K 1.0470622 -0.1044987 0.1439295 -0.1246850 1.1711960 -0.0480995 0.1163765 -0.0281662 1.2337366 51 K 1.0470622 -0.1044987 -0.1439295 -0.1246850 1.1711960 0.0480995 -0.1163765 0.0281662 1.2337366 52 K 1.0470622 0.1044987 0.1439295 0.1246850 1.1711960 0.0480995 0.1163765 0.0281662 1.2337366 53 K 1.0470622 -0.1044987 0.1439295 -0.1246850 1.1711960 -0.0480995 0.1163765 -0.0281662 1.2337366 54 K 1.0470622 0.1044987 -0.1439295 0.1246850 1.1711960 -0.0480995 -0.1163765 -0.0281662 1.2337366 55 K 1.2254595 -0.0095435 -0.1086614 -0.0073429 0.9333373 -0.0102551 -0.1376705 -0.0111987 1.1964154 56 K 1.2254595 0.0095435 0.1086614 0.0073429 0.9333373 -0.0102551 0.1376705 -0.0111987 1.1964154 57 K 1.2254595 -0.0095435 0.1086614 -0.0073429 0.9333373 0.0102551 0.1376705 0.0111987 1.1964154 58 K 1.2254595 0.0095435 -0.1086614 0.0073429 0.9333373 0.0102551 -0.1376705 0.0111987 1.1964154 59 K 1.2254595 -0.0095435 -0.1086614 -0.0073429 0.9333373 -0.0102551 -0.1376705 -0.0111987 1.1964154 60 K 1.2254595 0.0095435 0.1086614 0.0073429 0.9333373 -0.0102551 0.1376705 -0.0111987 1.1964154 61 K 1.2254595 -0.0095435 0.1086614 -0.0073429 0.9333373 0.0102551 0.1376705 0.0111987 1.1964154 62 K 1.2254595 0.0095435 -0.1086614 0.0073429 0.9333373 0.0102551 -0.1376705 0.0111987 1.1964154 63 K 1.3332543 -0.1212050 -0.0019966 -0.1093996 1.0222602 0.0809798 -0.0522984 0.0543923 1.0133885 64 K 1.0470622 0.1044987 -0.1439295 0.1246850 1.1711960 -0.0480995 -0.1163765 -0.0281662 1.2337366 65 Ga 2.1634957 0.0766778 0.0013503 0.1276818 2.3640459 -0.0681082 -0.0288464 0.0188096 2.2858557 66 Ga 2.1634957 -0.0766778 -0.0013503 -0.1276818 2.3640459 -0.0681082 0.0288464 0.0188096 2.2858557 67 Ga 2.1634957 0.0766778 -0.0013503 0.1276818 2.3640459 0.0681082 0.0288464 -0.0188096 2.2858557 68 Ga 2.1634957 -0.0766778 0.0013503 -0.1276818 2.3640459 0.0681082 -0.0288464 -0.0188096 2.2858557 69 Ga 2.1634957 0.0766778 0.0013503 0.1276818 2.3640459 -0.0681082 -0.0288464 0.0188096 2.2858557 70 Ga 2.1634957 -0.0766778 -0.0013503 -0.1276818 2.3640459 -0.0681082 0.0288464 0.0188096 2.2858557 71 Ga 2.1634957 0.0766778 -0.0013503 0.1276818 2.3640459 0.0681082 0.0288464 -0.0188096 2.2858557 72 Ga 2.1634957 -0.0766778 0.0013503 -0.1276818 2.3640459 0.0681082 -0.0288464 -0.0188096 2.2858557 73 Cs 1.1637023 0.3316223 -0.1931447 0.2169612 1.4019429 0.1191746 -0.0821689 0.0816126 1.1637658 74 Cs 1.1637023 -0.3316223 0.1931447 -0.2169612 1.4019429 0.1191746 0.0821689 0.0816126 1.1637658 75 Cs 1.1637023 0.3316223 0.1931447 0.2169612 1.4019429 -0.1191746 0.0821689 -0.0816126 1.1637658 76 Cs 1.1637023 -0.3316223 -0.1931447 -0.2169612 1.4019429 -0.1191746 -0.0821689 -0.0816126 1.1637658 77 Cs 1.1637023 0.3316223 -0.1931447 0.2169612 1.4019429 0.1191746 -0.0821689 0.0816126 1.1637658 78 Cs 1.1637023 -0.3316223 0.1931447 -0.2169612 1.4019429 0.1191746 0.0821689 0.0816126 1.1637658 79 Cs 1.1637023 0.3316223 0.1931447 0.2169612 1.4019429 -0.1191746 0.0821689 -0.0816126 1.1637658 80 Cs 1.1637023 -0.3316223 -0.1931447 -0.2169612 1.4019429 -0.1191746 -0.0821689 -0.0816126 1.1637658 ---------------------------------------------------------------------------- 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[ 9, 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[ 15, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 24, 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[ 41, 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[ 48, 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (xyy) 0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 00:35:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:35:45]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.698203740000002 0.000000000000000 0.000000000000000 b 0.000000000000000 20.921419600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.537690850000002 Atomic positions (fractional): 1 O 0.27496220157973 0.79737548155357 0.88312660019139 15.999 2 O 0.77496220157973 0.70262451844643 0.11687339980861 15.999 3 O 0.22503779842027 0.20262451844643 0.38312660019139 15.999 4 O 0.72503779842027 0.29737548155357 0.61687339980861 15.999 5 O 0.72503779842027 0.20262451844643 0.11687339980861 15.999 6 O 0.22503779842027 0.29737548155357 0.88312660019139 15.999 7 O 0.77496220157973 0.79737548155357 0.61687339980861 15.999 8 O 0.27496220157973 0.70262451844643 0.38312660019139 15.999 9 O 0.31213568050558 0.55571145387613 0.39442294348875 15.999 10 O 0.81213568050558 0.94428854612387 0.60557705651125 15.999 11 O 0.81213568050558 0.55571145387613 0.10557705651125 15.999 12 O 0.31213568050558 0.94428854612387 0.89442294348875 15.999 13 O 0.68786431949442 0.44428854612387 0.60557705651125 15.999 14 O 0.18786431949442 0.05571145387613 0.39442294348875 15.999 15 O 0.08778761978454 0.37966279604991 0.53981896442310 15.999 16 O 0.58778761978454 0.12033720395009 0.46018103557690 15.999 17 O 0.41221238021546 0.62033720395009 0.03981896442310 15.999 18 O 0.91221238021546 0.87966279604991 0.96018103557690 15.999 19 O 0.91221238021546 0.62033720395009 0.46018103557690 15.999 20 O 0.41221238021546 0.87966279604991 0.53981896442310 15.999 21 O 0.18786431949442 0.44428854612387 0.89442294348875 15.999 22 O 0.58778761978454 0.37966279604991 0.96018103557690 15.999 23 O 0.08778761978454 0.12033720395009 0.03981896442310 15.999 24 O 0.72576697300291 0.36525712487105 0.37670783094290 15.999 25 O 0.22576697300291 0.13474287512895 0.62329216905710 15.999 26 O 0.77423302699709 0.63474287512895 0.87670783094290 15.999 27 O 0.27423302699709 0.86525712487105 0.12329216905710 15.999 28 O 0.27423302699709 0.63474287512895 0.62329216905710 15.999 29 O 0.77423302699709 0.86525712487105 0.37670783094290 15.999 30 O 0.22576697300291 0.36525712487105 0.12329216905710 15.999 31 O 0.72576697300291 0.13474287512895 0.87670783094290 15.999 32 O 0.68786431949442 0.05571145387613 0.10557705651125 15.999 33 K 0.59344628676560 0.25265331808461 0.91947086757318 39.098 34 K 0.09344628676560 0.24734668191539 0.08052913242682 39.098 35 K 0.90655371323440 0.74734668191539 0.41947086757318 39.098 36 K 0.40655371323440 0.75265331808461 0.58052913242682 39.098 37 K 0.40655371323440 0.74734668191539 0.08052913242682 39.098 38 K 0.90655371323440 0.75265331808461 0.91947086757318 39.098 39 K 0.09344628676560 0.25265331808461 0.58052913242682 39.098 40 K 0.59344628676560 0.24734668191539 0.41947086757318 39.098 41 K 0.40792518015175 0.06687784359264 0.94022129881933 39.098 42 K 0.59207481984826 0.56687784359264 0.55977870118067 39.098 43 K 0.09207481984825 0.93312215640736 0.44022129881933 39.098 44 K 0.09207481984825 0.56687784359264 0.94022129881933 39.098 45 K 0.59207481984826 0.93312215640736 0.05977870118067 39.098 46 K 0.40792518015175 0.43312215640736 0.44022129881933 39.098 47 K 0.90792518015174 0.06687784359264 0.55977870118067 39.098 48 K 0.09329245514034 0.32238701779958 0.32709275230493 39.098 49 K 0.59329245514034 0.17761298220042 0.67290724769507 39.098 50 K 0.40670754485966 0.67761298220042 0.82709275230493 39.098 51 K 0.90670754485966 0.67761298220042 0.67290724769507 39.098 52 K 0.40670754485966 0.82238701779958 0.32709275230493 39.098 53 K 0.59329245514034 0.32238701779958 0.17290724769507 39.098 54 K 0.09329245514034 0.17761298220042 0.82709275230493 39.098 55 K 0.41036419026604 0.36219823160214 0.70320156977217 39.098 56 K 0.91036419026604 0.13780176839786 0.29679843022783 39.098 57 K 0.08963580973396 0.63780176839786 0.20320156977217 39.098 58 K 0.58963580973396 0.86219823160214 0.79679843022783 39.098 59 K 0.58963580973396 0.63780176839786 0.29679843022783 39.098 60 K 0.08963580973396 0.86219823160214 0.70320156977217 39.098 61 K 0.91036419026604 0.36219823160214 0.79679843022783 39.098 62 K 0.41036419026604 0.13780176839786 0.20320156977217 39.098 63 K 0.90792518015174 0.43312215640736 0.05977870118067 39.098 64 K 0.90670754485966 0.82238701779958 0.17290724769507 39.098 65 Ga 0.80599374491021 0.37207395964044 0.53399179179415 69.723 66 Ga 0.30599374491021 0.12792604035956 0.46600820820585 69.723 67 Ga 0.69400625508979 0.62792604035956 0.03399179179415 69.723 68 Ga 0.19400625508979 0.87207395964044 0.96600820820585 69.723 69 Ga 0.19400625508979 0.62792604035956 0.46600820820585 69.723 70 Ga 0.69400625508979 0.87207395964044 0.53399179179415 69.723 71 Ga 0.30599374491021 0.37207395964044 0.96600820820585 69.723 72 Ga 0.80599374491021 0.12792604035956 0.03399179179415 69.723 73 Cs 0.42182621960047 0.49766183724415 0.15398747470912 132.905 74 Cs 0.92182621960047 0.00233816275585 0.84601252529088 132.905 75 Cs 0.07817378039953 0.50233816275585 0.65398747470912 132.905 76 Cs 0.57817378039953 0.99766183724415 0.34601252529088 132.905 77 Cs 0.57817378039953 0.50233816275585 0.84601252529088 132.905 78 Cs 0.07817378039953 0.99766183724415 0.15398747470912 132.905 79 Cs 0.92182621960047 0.49766183724415 0.34601252529088 132.905 80 Cs 0.42182621960047 0.00233816275585 0.65398747470912 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.698203740000002 0.000000000000000 0.000000000000000 b 0.000000000000000 20.921419600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.537690850000002 Atomic positions (fractional): 1 O 0.27496220157973 0.79737548155357 0.88312660019139 15.999 > 1 2 O 0.77496220157973 0.70262451844643 0.11687339980861 15.999 > 2 3 O 0.22503779842027 0.20262451844643 0.38312660019139 15.999 > 3 4 O 0.72503779842027 0.29737548155357 0.61687339980861 15.999 > 4 5 O 0.72503779842027 0.20262451844643 0.11687339980861 15.999 > 5 6 O 0.22503779842027 0.29737548155357 0.88312660019139 15.999 > 6 7 O 0.77496220157973 0.79737548155357 0.61687339980861 15.999 > 7 8 O 0.27496220157973 0.70262451844643 0.38312660019139 15.999 > 8 9 O 0.31213568050558 0.55571145387613 0.39442294348875 15.999 > 9 10 O 0.81213568050558 0.94428854612387 0.60557705651125 15.999 > 10 11 O 0.81213568050558 0.55571145387613 0.10557705651125 15.999 > 11 12 O 0.31213568050558 0.94428854612387 0.89442294348875 15.999 > 12 13 O 0.68786431949442 0.44428854612387 0.60557705651125 15.999 > 13 14 O 0.18786431949442 0.05571145387613 0.39442294348875 15.999 > 14 15 O 0.08778761978454 0.37966279604991 0.53981896442310 15.999 > 15 16 O 0.58778761978454 0.12033720395009 0.46018103557690 15.999 > 16 17 O 0.41221238021546 0.62033720395009 0.03981896442310 15.999 > 17 18 O 0.91221238021546 0.87966279604991 0.96018103557690 15.999 > 18 19 O 0.91221238021546 0.62033720395009 0.46018103557690 15.999 > 19 20 O 0.41221238021546 0.87966279604991 0.53981896442310 15.999 > 20 21 O 0.18786431949442 0.44428854612387 0.89442294348875 15.999 > 21 22 O 0.58778761978454 0.37966279604991 0.96018103557690 15.999 > 22 23 O 0.08778761978454 0.12033720395009 0.03981896442310 15.999 > 23 24 O 0.72576697300291 0.36525712487105 0.37670783094290 15.999 > 24 25 O 0.22576697300291 0.13474287512895 0.62329216905710 15.999 > 25 26 O 0.77423302699709 0.63474287512895 0.87670783094290 15.999 > 26 27 O 0.27423302699709 0.86525712487105 0.12329216905710 15.999 > 27 28 O 0.27423302699709 0.63474287512895 0.62329216905710 15.999 > 28 29 O 0.77423302699709 0.86525712487105 0.37670783094290 15.999 > 29 30 O 0.22576697300291 0.36525712487105 0.12329216905710 15.999 > 30 31 O 0.72576697300291 0.13474287512895 0.87670783094290 15.999 > 31 32 O 0.68786431949442 0.05571145387613 0.10557705651125 15.999 > 32 33 K 0.59344628676560 0.25265331808461 0.91947086757318 39.098 > 33 34 K 0.09344628676560 0.24734668191539 0.08052913242682 39.098 > 34 35 K 0.90655371323440 0.74734668191539 0.41947086757318 39.098 > 35 36 K 0.40655371323440 0.75265331808461 0.58052913242682 39.098 > 36 37 K 0.40655371323440 0.74734668191539 0.08052913242682 39.098 > 37 38 K 0.90655371323440 0.75265331808461 0.91947086757318 39.098 > 38 39 K 0.09344628676560 0.25265331808461 0.58052913242682 39.098 > 39 40 K 0.59344628676560 0.24734668191539 0.41947086757318 39.098 > 40 41 K 0.40792518015175 0.06687784359264 0.94022129881933 39.098 > 41 42 K 0.59207481984826 0.56687784359264 0.55977870118067 39.098 > 42 43 K 0.09207481984825 0.93312215640736 0.44022129881933 39.098 > 43 44 K 0.09207481984825 0.56687784359264 0.94022129881933 39.098 > 44 45 K 0.59207481984826 0.93312215640736 0.05977870118067 39.098 > 45 46 K 0.40792518015175 0.43312215640736 0.44022129881933 39.098 > 46 47 K 0.90792518015174 0.06687784359264 0.55977870118067 39.098 > 47 48 K 0.09329245514034 0.32238701779958 0.32709275230493 39.098 > 48 49 K 0.59329245514034 0.17761298220042 0.67290724769507 39.098 > 49 50 K 0.40670754485966 0.67761298220042 0.82709275230493 39.098 > 50 51 K 0.90670754485966 0.67761298220042 0.67290724769507 39.098 > 51 52 K 0.40670754485966 0.82238701779958 0.32709275230493 39.098 > 52 53 K 0.59329245514034 0.32238701779958 0.17290724769507 39.098 > 53 54 K 0.09329245514034 0.17761298220042 0.82709275230493 39.098 > 54 55 K 0.41036419026604 0.36219823160214 0.70320156977217 39.098 > 55 56 K 0.91036419026604 0.13780176839786 0.29679843022783 39.098 > 56 57 K 0.08963580973396 0.63780176839786 0.20320156977217 39.098 > 57 58 K 0.58963580973396 0.86219823160214 0.79679843022783 39.098 > 58 59 K 0.58963580973396 0.63780176839786 0.29679843022783 39.098 > 59 60 K 0.08963580973396 0.86219823160214 0.70320156977217 39.098 > 60 61 K 0.91036419026604 0.36219823160214 0.79679843022783 39.098 > 61 62 K 0.41036419026604 0.13780176839786 0.20320156977217 39.098 > 62 63 K 0.90792518015174 0.43312215640736 0.05977870118067 39.098 > 63 64 K 0.90670754485966 0.82238701779958 0.17290724769507 39.098 > 64 65 Ga 0.80599374491021 0.37207395964044 0.53399179179415 69.723 > 65 66 Ga 0.30599374491021 0.12792604035956 0.46600820820585 69.723 > 66 67 Ga 0.69400625508979 0.62792604035956 0.03399179179415 69.723 > 67 68 Ga 0.19400625508979 0.87207395964044 0.96600820820585 69.723 > 68 69 Ga 0.19400625508979 0.62792604035956 0.46600820820585 69.723 > 69 70 Ga 0.69400625508979 0.87207395964044 0.53399179179415 69.723 > 70 71 Ga 0.30599374491021 0.37207395964044 0.96600820820585 69.723 > 71 72 Ga 0.80599374491021 0.12792604035956 0.03399179179415 69.723 > 72 73 Cs 0.42182621960047 0.49766183724415 0.15398747470912 132.905 > 73 74 Cs 0.92182621960047 0.00233816275585 0.84601252529088 132.905 > 74 75 Cs 0.07817378039953 0.50233816275585 0.65398747470912 132.905 > 75 76 Cs 0.57817378039953 0.99766183724415 0.34601252529088 132.905 > 76 77 Cs 0.57817378039953 0.50233816275585 0.84601252529088 132.905 > 77 78 Cs 0.07817378039953 0.99766183724415 0.15398747470912 132.905 > 78 79 Cs 0.92182621960047 0.49766183724415 0.34601252529088 132.905 > 79 80 Cs 0.42182621960047 0.00233816275585 0.65398747470912 132.905 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2342673 0.0000000 0.0000000 0.0000000 3.2335787 0.0000000 0.0000000 0.0000000 3.2253362 -------------------------- Born effective charges -------------------------- 1 O -1.7382296 0.2510415 0.0960023 0.2132693 -2.3666724 -0.2488884 0.1715907 -0.2589433 -1.8328889 2 O -1.7382296 -0.2510415 -0.0960023 -0.2132693 -2.3666724 -0.2488884 -0.1715907 -0.2589433 -1.8328889 3 O -1.7382296 0.2510415 -0.0960023 0.2132693 -2.3666724 0.2488884 -0.1715907 0.2589433 -1.8328889 4 O -1.7382296 -0.2510415 0.0960023 -0.2132693 -2.3666724 0.2488884 0.1715907 0.2589433 -1.8328889 5 O -1.7382296 0.2510415 0.0960023 0.2132693 -2.3666724 -0.2488884 0.1715907 -0.2589433 -1.8328889 6 O -1.7382296 -0.2510415 -0.0960023 -0.2132693 -2.3666724 -0.2488884 -0.1715907 -0.2589433 -1.8328889 7 O -1.7382296 0.2510415 -0.0960023 0.2132693 -2.3666724 0.2488884 -0.1715907 0.2589433 -1.8328889 8 O -1.7382296 -0.2510415 0.0960023 -0.2132693 -2.3666724 0.2488884 0.1715907 0.2589433 -1.8328889 9 O -2.0345414 0.2048295 0.1300576 0.1700814 -2.1187381 -0.3033192 0.1896697 -0.3145879 -1.9362033 10 O -2.0345414 -0.2048295 -0.1300576 -0.1700814 -2.1187381 -0.3033192 -0.1896697 -0.3145879 -1.9362033 11 O -2.0345414 0.2048295 -0.1300576 0.1700814 -2.1187381 0.3033192 -0.1896697 0.3145879 -1.9362033 12 O -2.0345414 -0.2048295 0.1300576 -0.1700814 -2.1187381 0.3033192 0.1896697 0.3145879 -1.9362033 13 O -2.0345414 0.2048295 0.1300576 0.1700814 -2.1187381 -0.3033192 0.1896697 -0.3145879 -1.9362033 14 O -2.0345414 -0.2048295 -0.1300576 -0.1700814 -2.1187381 -0.3033192 -0.1896697 -0.3145879 -1.9362033 15 O -2.4420659 -0.0760068 -0.0177951 -0.1301716 -1.9245523 -0.1126862 -0.0650724 -0.1179942 -1.6658293 16 O -2.4420659 0.0760068 0.0177951 0.1301716 -1.9245523 -0.1126862 0.0650724 -0.1179942 -1.6658293 17 O -2.4420659 -0.0760068 0.0177951 -0.1301716 -1.9245523 0.1126862 0.0650724 0.1179942 -1.6658293 18 O -2.4420659 0.0760068 -0.0177951 0.1301716 -1.9245523 0.1126862 -0.0650724 0.1179942 -1.6658293 19 O -2.4420659 -0.0760068 -0.0177951 -0.1301716 -1.9245523 -0.1126862 -0.0650724 -0.1179942 -1.6658293 20 O -2.4420659 0.0760068 0.0177951 0.1301716 -1.9245523 -0.1126862 0.0650724 -0.1179942 -1.6658293 21 O -2.0345414 0.2048295 -0.1300576 0.1700814 -2.1187381 0.3033192 -0.1896697 0.3145879 -1.9362033 22 O -2.4420659 -0.0760068 0.0177951 -0.1301716 -1.9245523 0.1126862 0.0650724 0.1179942 -1.6658293 23 O -2.4420659 0.0760068 -0.0177951 0.1301716 -1.9245523 0.1126862 -0.0650724 0.1179942 -1.6658293 24 O -1.7658791 -0.1151336 -0.2002444 -0.0681496 -1.8880128 -0.0441973 -0.2527190 -0.1566616 -2.4551573 25 O -1.7658791 0.1151336 0.2002444 0.0681496 -1.8880128 -0.0441973 0.2527190 -0.1566616 -2.4551573 26 O -1.7658791 -0.1151336 0.2002444 -0.0681496 -1.8880128 0.0441973 0.2527190 0.1566616 -2.4551573 27 O -1.7658791 0.1151336 -0.2002444 0.0681496 -1.8880128 0.0441973 -0.2527190 0.1566616 -2.4551573 28 O -1.7658791 -0.1151336 -0.2002444 -0.0681496 -1.8880128 -0.0441973 -0.2527190 -0.1566616 -2.4551573 29 O -1.7658791 0.1151336 0.2002444 0.0681496 -1.8880128 -0.0441973 0.2527190 -0.1566616 -2.4551573 30 O -1.7658791 -0.1151336 0.2002444 -0.0681496 -1.8880128 0.0441973 0.2527190 0.1566616 -2.4551573 31 O -1.7658791 0.1151336 -0.2002444 0.0681496 -1.8880128 0.0441973 -0.2527190 0.1566616 -2.4551573 32 O -2.0345414 -0.2048295 0.1300576 -0.1700814 -2.1187381 0.3033192 0.1896697 0.3145879 -1.9362033 33 K 1.0477420 -0.2471200 0.0583079 -0.2325716 1.4051931 -0.1401858 0.0460754 -0.0954302 0.9969168 34 K 1.0477420 0.2471200 -0.0583079 0.2325716 1.4051931 -0.1401858 -0.0460754 -0.0954302 0.9969168 35 K 1.0477420 -0.2471200 -0.0583079 -0.2325716 1.4051931 0.1401858 -0.0460754 0.0954302 0.9969168 36 K 1.0477420 0.2471200 0.0583079 0.2325716 1.4051931 0.1401858 0.0460754 0.0954302 0.9969168 37 K 1.0477420 -0.2471200 0.0583079 -0.2325716 1.4051931 -0.1401858 0.0460754 -0.0954302 0.9969168 38 K 1.0477420 0.2471200 -0.0583079 0.2325716 1.4051931 -0.1401858 -0.0460754 -0.0954302 0.9969168 39 K 1.0477420 -0.2471200 -0.0583079 -0.2325716 1.4051931 0.1401858 -0.0460754 0.0954302 0.9969168 40 K 1.0477420 0.2471200 0.0583079 0.2325716 1.4051931 0.1401858 0.0460754 0.0954302 0.9969168 41 K 1.3332543 0.1212050 0.0019966 0.1093996 1.0222602 0.0809798 0.0522984 0.0543923 1.0133885 42 K 1.3332543 -0.1212050 0.0019966 -0.1093996 1.0222602 -0.0809798 0.0522984 -0.0543923 1.0133885 43 K 1.3332543 0.1212050 -0.0019966 0.1093996 1.0222602 -0.0809798 -0.0522984 -0.0543923 1.0133885 44 K 1.3332543 -0.1212050 -0.0019966 -0.1093996 1.0222602 0.0809798 -0.0522984 0.0543923 1.0133885 45 K 1.3332543 0.1212050 0.0019966 0.1093996 1.0222602 0.0809798 0.0522984 0.0543923 1.0133885 46 K 1.3332543 -0.1212050 0.0019966 -0.1093996 1.0222602 -0.0809798 0.0522984 -0.0543923 1.0133885 47 K 1.3332543 0.1212050 -0.0019966 0.1093996 1.0222602 -0.0809798 -0.0522984 -0.0543923 1.0133885 48 K 1.0470622 -0.1044987 -0.1439295 -0.1246850 1.1711960 0.0480995 -0.1163765 0.0281662 1.2337366 49 K 1.0470622 0.1044987 0.1439295 0.1246850 1.1711960 0.0480995 0.1163765 0.0281662 1.2337366 50 K 1.0470622 -0.1044987 0.1439295 -0.1246850 1.1711960 -0.0480995 0.1163765 -0.0281662 1.2337366 51 K 1.0470622 -0.1044987 -0.1439295 -0.1246850 1.1711960 0.0480995 -0.1163765 0.0281662 1.2337366 52 K 1.0470622 0.1044987 0.1439295 0.1246850 1.1711960 0.0480995 0.1163765 0.0281662 1.2337366 53 K 1.0470622 -0.1044987 0.1439295 -0.1246850 1.1711960 -0.0480995 0.1163765 -0.0281662 1.2337366 54 K 1.0470622 0.1044987 -0.1439295 0.1246850 1.1711960 -0.0480995 -0.1163765 -0.0281662 1.2337366 55 K 1.2254595 -0.0095435 -0.1086614 -0.0073429 0.9333373 -0.0102551 -0.1376705 -0.0111987 1.1964154 56 K 1.2254595 0.0095435 0.1086614 0.0073429 0.9333373 -0.0102551 0.1376705 -0.0111987 1.1964154 57 K 1.2254595 -0.0095435 0.1086614 -0.0073429 0.9333373 0.0102551 0.1376705 0.0111987 1.1964154 58 K 1.2254595 0.0095435 -0.1086614 0.0073429 0.9333373 0.0102551 -0.1376705 0.0111987 1.1964154 59 K 1.2254595 -0.0095435 -0.1086614 -0.0073429 0.9333373 -0.0102551 -0.1376705 -0.0111987 1.1964154 60 K 1.2254595 0.0095435 0.1086614 0.0073429 0.9333373 -0.0102551 0.1376705 -0.0111987 1.1964154 61 K 1.2254595 -0.0095435 0.1086614 -0.0073429 0.9333373 0.0102551 0.1376705 0.0111987 1.1964154 62 K 1.2254595 0.0095435 -0.1086614 0.0073429 0.9333373 0.0102551 -0.1376705 0.0111987 1.1964154 63 K 1.3332543 -0.1212050 -0.0019966 -0.1093996 1.0222602 0.0809798 -0.0522984 0.0543923 1.0133885 64 K 1.0470622 0.1044987 -0.1439295 0.1246850 1.1711960 -0.0480995 -0.1163765 -0.0281662 1.2337366 65 Ga 2.1634957 0.0766778 0.0013503 0.1276818 2.3640459 -0.0681082 -0.0288464 0.0188096 2.2858557 66 Ga 2.1634957 -0.0766778 -0.0013503 -0.1276818 2.3640459 -0.0681082 0.0288464 0.0188096 2.2858557 67 Ga 2.1634957 0.0766778 -0.0013503 0.1276818 2.3640459 0.0681082 0.0288464 -0.0188096 2.2858557 68 Ga 2.1634957 -0.0766778 0.0013503 -0.1276818 2.3640459 0.0681082 -0.0288464 -0.0188096 2.2858557 69 Ga 2.1634957 0.0766778 0.0013503 0.1276818 2.3640459 -0.0681082 -0.0288464 0.0188096 2.2858557 70 Ga 2.1634957 -0.0766778 -0.0013503 -0.1276818 2.3640459 -0.0681082 0.0288464 0.0188096 2.2858557 71 Ga 2.1634957 0.0766778 -0.0013503 0.1276818 2.3640459 0.0681082 0.0288464 -0.0188096 2.2858557 72 Ga 2.1634957 -0.0766778 0.0013503 -0.1276818 2.3640459 0.0681082 -0.0288464 -0.0188096 2.2858557 73 Cs 1.1637023 0.3316223 -0.1931447 0.2169612 1.4019429 0.1191746 -0.0821689 0.0816126 1.1637658 74 Cs 1.1637023 -0.3316223 0.1931447 -0.2169612 1.4019429 0.1191746 0.0821689 0.0816126 1.1637658 75 Cs 1.1637023 0.3316223 0.1931447 0.2169612 1.4019429 -0.1191746 0.0821689 -0.0816126 1.1637658 76 Cs 1.1637023 -0.3316223 -0.1931447 -0.2169612 1.4019429 -0.1191746 -0.0821689 -0.0816126 1.1637658 77 Cs 1.1637023 0.3316223 -0.1931447 0.2169612 1.4019429 0.1191746 -0.0821689 0.0816126 1.1637658 78 Cs 1.1637023 -0.3316223 0.1931447 -0.2169612 1.4019429 0.1191746 0.0821689 0.0816126 1.1637658 79 Cs 1.1637023 0.3316223 0.1931447 0.2169612 1.4019429 -0.1191746 0.0821689 -0.0816126 1.1637658 80 Cs 1.1637023 -0.3316223 -0.1931447 -0.2169612 1.4019429 -0.1191746 -0.0821689 -0.0816126 1.1637658 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (xyy) 0.00000000 (xyy) 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 ... [ 7 2 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.35, Number of G-points: 303, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 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 0.903 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.499 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.535 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.735 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.863 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 5.019 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.330 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 5.516 ( 0.000 0.000 0.000) 0.000 5.599 ( 0.000 0.000 0.000) 0.000 5.627 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.788 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 5.871 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 6.060 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.108 ( 0.000 0.000 0.000) 0.000 6.132 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.280 ( 0.000 0.000 0.000) 0.000 6.391 ( 0.000 0.000 0.000) 0.000 6.393 ( 0.000 0.000 0.000) 0.000 6.399 ( 0.000 0.000 0.000) 0.000 6.452 ( 0.000 0.000 0.000) 0.000 6.478 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 6.558 ( 0.000 0.000 0.000) 0.000 6.564 ( 0.000 0.000 0.000) 0.000 6.566 ( 0.000 0.000 0.000) 0.000 6.567 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.704 ( 0.000 0.000 0.000) 0.000 6.705 ( 0.000 0.000 0.000) 0.000 6.748 ( 0.000 0.000 0.000) 0.000 8.291 ( 0.000 0.000 0.000) 0.000 8.319 ( 0.000 0.000 0.000) 0.000 8.337 ( 0.000 0.000 0.000) 0.000 8.397 ( 0.000 0.000 0.000) 0.000 8.419 ( 0.000 0.000 0.000) 0.000 8.438 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.491 ( 0.000 0.000 0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 8.653 ( 0.000 0.000 0.000) 0.000 8.687 ( 0.000 0.000 0.000) 0.000 8.697 ( 0.000 0.000 0.000) 0.000 8.782 ( 0.000 0.000 0.000) 0.000 8.798 ( 0.000 0.000 0.000) 0.000 8.832 ( 0.000 0.000 0.000) 0.000 8.857 ( 0.000 0.000 0.000) 0.000 9.088 ( 0.000 0.000 0.000) 0.000 9.099 ( 0.000 0.000 0.000) 0.000 9.270 ( 0.000 0.000 0.000) 0.000 9.270 ( 0.000 0.000 0.000) 0.000 9.349 ( 0.000 0.000 0.000) 0.000 9.406 ( 0.000 0.000 0.000) 0.000 9.455 ( 0.000 0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 9.651 ( 0.000 0.000 0.000) 0.000 9.686 ( 0.000 0.000 0.000) 0.000 9.731 ( 0.000 0.000 0.000) 0.000 9.736 ( 0.000 0.000 0.000) 0.000 9.929 ( 0.000 0.000 0.000) 0.000 10.038 ( 0.000 0.000 0.000) 0.000 10.145 ( 0.000 0.000 0.000) 0.000 10.162 ( 0.000 0.000 0.000) 0.000 10.308 ( 0.000 0.000 0.000) 0.000 10.441 ( 0.000 0.000 0.000) 0.000 10.493 ( 0.000 0.000 0.000) 0.000 10.680 ( 0.000 0.000 0.000) 0.000 10.742 ( 0.000 0.000 0.000) 0.000 10.820 ( 0.000 0.000 0.000) 0.000 10.986 ( 0.000 0.000 0.000) 0.000 13.823 ( 0.000 0.000 0.000) 0.000 13.859 ( 0.000 0.000 0.000) 0.000 13.913 ( 0.000 0.000 0.000) 0.000 14.022 ( 0.000 0.000 0.000) 0.000 14.154 ( 0.000 0.000 0.000) 0.000 14.197 ( 0.000 0.000 0.000) 0.000 14.273 ( 0.000 0.000 0.000) 0.000 14.489 ( 0.000 0.000 0.000) 0.000 14.495 ( 0.000 0.000 0.000) 0.000 14.546 ( 0.000 0.000 0.000) 0.000 14.549 ( 0.000 0.000 0.000) 0.000 14.555 ( 0.000 0.000 0.000) 0.000 14.586 ( 0.000 0.000 0.000) 0.000 14.701 ( 0.000 0.000 0.000) 0.000 14.731 ( 0.000 0.000 0.000) 0.000 14.797 ( 0.000 0.000 0.000) 0.000 14.823 ( 0.000 0.000 0.000) 0.000 14.860 ( 0.000 0.000 0.000) 0.000 14.863 ( 0.000 0.000 0.000) 0.000 15.167 ( 0.000 0.000 0.000) 0.000 15.271 ( 0.000 0.000 0.000) 0.000 15.717 ( 0.000 0.000 0.000) 0.000 15.753 ( 0.000 0.000 0.000) 0.000 15.873 ( 0.000 0.000 0.000) 0.000 16.486 ( 0.000 0.000 0.000) 0.000 16.513 ( 0.000 0.000 0.000) 0.000 16.518 ( 0.000 0.000 0.000) 0.000 16.542 ( 0.000 0.000 0.000) 0.000 16.546 ( 0.000 0.000 0.000) 0.000 16.569 ( 0.000 0.000 0.000) 0.000 16.578 ( 0.000 0.000 0.000) 0.000 16.586 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 10.610 0.000 0.000) 10.610 0.332 ( 15.031 0.000 0.000) 15.031 0.620 ( 26.938 0.000 0.000) 26.938 0.921 ( 1.296 0.000 0.000) 1.296 0.990 ( -0.549 0.000 0.000) 0.549 1.137 ( 6.879 0.000 0.000) 6.879 1.205 ( 6.723 0.000 0.000) 6.723 1.351 ( -0.274 0.000 0.000) 0.274 1.365 ( 5.765 0.000 0.000) 5.765 1.373 ( -4.724 0.000 0.000) 4.724 1.381 ( 0.101 0.000 0.000) 0.101 1.477 ( -2.685 0.000 0.000) 2.685 1.509 ( -0.630 0.000 0.000) 0.630 1.551 ( 0.493 0.000 0.000) 0.493 1.584 ( -6.103 0.000 0.000) 6.103 1.605 ( -2.021 0.000 0.000) 2.021 1.649 ( -2.799 0.000 0.000) 2.799 1.658 ( -2.845 0.000 0.000) 2.845 1.663 ( 1.016 0.000 0.000) 1.016 1.731 ( 0.716 0.000 0.000) 0.716 1.734 ( 2.491 0.000 0.000) 2.491 1.759 ( -1.407 0.000 0.000) 1.407 1.825 ( -1.330 0.000 0.000) 1.330 1.827 ( 0.856 0.000 0.000) 0.856 1.891 ( 1.720 0.000 0.000) 1.720 1.943 ( -2.854 0.000 0.000) 2.854 1.945 ( -0.467 0.000 0.000) 0.467 1.985 ( -1.203 0.000 0.000) 1.203 2.049 ( -0.511 0.000 0.000) 0.511 2.087 ( 2.957 0.000 0.000) 2.957 2.092 ( -1.623 0.000 0.000) 1.623 2.112 ( 0.690 0.000 0.000) 0.690 2.121 ( 3.312 0.000 0.000) 3.312 2.159 ( -1.345 0.000 0.000) 1.345 2.168 ( -1.801 0.000 0.000) 1.801 2.238 ( -0.228 0.000 0.000) 0.228 2.268 ( -0.564 0.000 0.000) 0.564 2.275 ( 1.781 0.000 0.000) 1.781 2.368 ( -4.503 0.000 0.000) 4.503 2.392 ( -1.754 0.000 0.000) 1.754 2.467 ( -1.961 0.000 0.000) 1.961 2.487 ( 2.801 0.000 0.000) 2.801 2.526 ( 1.877 0.000 0.000) 1.877 2.539 ( -3.347 0.000 0.000) 3.347 2.558 ( 3.407 0.000 0.000) 3.407 2.565 ( 0.957 0.000 0.000) 0.957 2.644 ( -2.090 0.000 0.000) 2.090 2.657 ( -8.819 0.000 0.000) 8.819 2.671 ( -5.098 0.000 0.000) 5.098 2.724 ( -2.054 0.000 0.000) 2.054 2.740 ( 5.182 0.000 0.000) 5.182 2.781 ( -0.397 0.000 0.000) 0.397 2.838 ( 4.203 0.000 0.000) 4.203 2.871 ( 0.564 0.000 0.000) 0.564 2.928 ( -2.881 0.000 0.000) 2.881 2.945 ( 0.364 0.000 0.000) 0.364 2.955 ( 1.446 0.000 0.000) 1.446 2.976 ( 1.427 0.000 0.000) 1.427 2.996 ( 5.279 0.000 0.000) 5.279 3.010 ( 6.647 0.000 0.000) 6.647 3.043 ( 5.056 0.000 0.000) 5.056 3.064 ( -4.848 0.000 0.000) 4.848 3.098 ( 0.164 0.000 0.000) 0.164 3.134 ( 6.029 0.000 0.000) 6.029 3.168 ( 4.497 0.000 0.000) 4.497 3.216 ( 3.487 0.000 0.000) 3.487 3.248 ( 8.395 0.000 0.000) 8.395 3.363 ( 4.034 0.000 0.000) 4.034 3.474 ( 1.118 0.000 0.000) 1.118 3.480 ( -3.485 0.000 0.000) 3.485 3.559 ( -2.477 0.000 0.000) 2.477 3.585 ( -1.598 0.000 0.000) 1.598 3.627 ( -2.161 0.000 0.000) 2.161 3.660 ( -7.822 0.000 0.000) 7.822 3.683 ( -0.083 0.000 0.000) 0.083 3.711 ( -0.920 0.000 0.000) 0.920 3.754 ( 3.950 0.000 0.000) 3.950 3.789 ( -3.023 0.000 0.000) 3.023 3.815 ( 3.625 0.000 0.000) 3.625 3.834 ( 1.392 0.000 0.000) 1.392 3.866 ( 1.312 0.000 0.000) 1.312 3.901 ( 0.216 0.000 0.000) 0.216 3.903 ( -1.638 0.000 0.000) 1.638 3.934 ( 0.981 0.000 0.000) 0.981 3.944 ( 1.927 0.000 0.000) 1.927 4.079 ( -2.719 0.000 0.000) 2.719 4.088 ( -2.404 0.000 0.000) 2.404 4.096 ( 0.500 0.000 0.000) 0.500 4.104 ( -0.042 0.000 0.000) 0.042 4.178 ( -2.448 0.000 0.000) 2.448 4.182 ( -3.281 0.000 0.000) 3.281 4.193 ( -5.079 0.000 0.000) 5.079 4.197 ( -1.856 0.000 0.000) 1.856 4.233 ( -2.330 0.000 0.000) 2.330 4.243 ( -0.535 0.000 0.000) 0.535 4.292 ( 0.438 0.000 0.000) 0.438 4.313 ( -1.479 0.000 0.000) 1.479 4.318 ( 0.390 0.000 0.000) 0.390 4.332 ( -5.844 0.000 0.000) 5.844 4.401 ( -0.897 0.000 0.000) 0.897 4.432 ( 2.529 0.000 0.000) 2.529 4.455 ( -2.792 0.000 0.000) 2.792 4.484 ( -1.536 0.000 0.000) 1.536 4.490 ( 2.104 0.000 0.000) 2.104 4.492 ( 2.014 0.000 0.000) 2.014 4.598 ( 3.111 0.000 0.000) 3.111 4.624 ( -2.351 0.000 0.000) 2.351 4.660 ( 1.636 0.000 0.000) 1.636 4.667 ( -1.741 0.000 0.000) 1.741 4.718 ( -1.027 0.000 0.000) 1.027 4.734 ( 0.587 0.000 0.000) 0.587 4.752 ( -3.648 0.000 0.000) 3.648 4.844 ( -4.212 0.000 0.000) 4.212 4.869 ( -3.050 0.000 0.000) 3.050 4.908 ( 2.595 0.000 0.000) 2.595 4.953 ( -2.407 0.000 0.000) 2.407 4.970 ( 0.970 0.000 0.000) 0.970 5.005 ( -1.406 0.000 0.000) 1.406 5.031 ( -3.021 0.000 0.000) 3.021 5.062 ( 7.405 0.000 0.000) 7.405 5.123 ( 0.637 0.000 0.000) 0.637 5.151 ( -0.426 0.000 0.000) 0.426 5.244 ( -3.666 0.000 0.000) 3.666 5.328 ( -0.554 0.000 0.000) 0.554 5.334 ( 3.752 0.000 0.000) 3.752 5.398 ( -3.915 0.000 0.000) 3.915 5.418 ( 0.402 0.000 0.000) 0.402 5.470 ( -1.589 0.000 0.000) 1.589 5.484 ( -0.505 0.000 0.000) 0.505 5.538 ( 0.645 0.000 0.000) 0.645 5.630 ( -0.741 0.000 0.000) 0.741 5.649 ( 3.787 0.000 0.000) 3.787 5.689 ( -0.417 0.000 0.000) 0.417 5.703 ( 5.802 0.000 0.000) 5.802 5.730 ( 4.281 0.000 0.000) 4.281 5.748 ( -1.238 0.000 0.000) 1.238 5.794 ( 1.159 0.000 0.000) 1.159 5.818 ( -1.991 0.000 0.000) 1.991 5.831 ( -2.948 0.000 0.000) 2.948 5.836 ( 4.011 0.000 0.000) 4.011 5.899 ( 0.222 0.000 0.000) 0.222 5.981 ( 3.002 0.000 0.000) 3.002 6.047 ( -1.023 0.000 0.000) 1.023 6.087 ( -2.395 0.000 0.000) 2.395 6.089 ( -0.722 0.000 0.000) 0.722 6.146 ( 3.109 0.000 0.000) 3.109 6.164 ( -0.905 0.000 0.000) 0.905 6.241 ( -2.788 0.000 0.000) 2.788 6.253 ( 2.124 0.000 0.000) 2.124 6.267 ( 3.702 0.000 0.000) 3.702 6.342 ( -4.363 0.000 0.000) 4.363 6.380 ( -1.286 0.000 0.000) 1.286 6.428 ( 3.357 0.000 0.000) 3.357 6.450 ( -1.315 0.000 0.000) 1.315 6.459 ( -1.576 0.000 0.000) 1.576 6.538 ( -1.446 0.000 0.000) 1.446 6.552 ( -2.266 0.000 0.000) 2.266 6.567 ( 1.026 0.000 0.000) 1.026 6.577 ( -0.772 0.000 0.000) 0.772 6.589 ( -0.801 0.000 0.000) 0.801 6.592 ( -2.002 0.000 0.000) 2.002 6.597 ( 1.899 0.000 0.000) 1.899 6.666 ( -1.895 0.000 0.000) 1.895 6.700 ( 2.195 0.000 0.000) 2.195 6.702 ( -0.218 0.000 0.000) 0.218 6.726 ( 1.975 0.000 0.000) 1.975 6.738 ( -0.742 0.000 0.000) 0.742 6.976 ( -5.374 0.000 0.000) 5.374 8.320 ( 0.796 0.000 0.000) 0.796 8.358 ( 3.280 0.000 0.000) 3.280 8.386 ( 5.793 0.000 0.000) 5.793 8.425 ( -0.681 0.000 0.000) 0.681 8.432 ( 3.356 0.000 0.000) 3.356 8.461 ( 3.526 0.000 0.000) 3.526 8.478 ( 1.767 0.000 0.000) 1.767 8.493 ( 1.384 0.000 0.000) 1.384 8.514 ( 1.317 0.000 0.000) 1.317 8.524 ( -1.855 0.000 0.000) 1.855 8.623 ( -0.720 0.000 0.000) 0.720 8.750 ( -2.321 0.000 0.000) 2.321 8.768 ( 3.585 0.000 0.000) 3.585 8.775 ( 5.352 0.000 0.000) 5.352 8.832 ( -2.230 0.000 0.000) 2.230 8.874 ( 3.310 0.000 0.000) 3.310 8.923 ( 6.281 0.000 0.000) 6.281 9.045 ( -3.163 0.000 0.000) 3.163 9.124 ( 2.076 0.000 0.000) 2.076 9.287 ( 2.390 0.000 0.000) 2.390 9.338 ( 6.174 0.000 0.000) 6.174 9.367 ( 0.503 0.000 0.000) 0.503 9.472 ( 0.802 0.000 0.000) 0.802 9.642 ( 3.802 0.000 0.000) 3.802 9.672 ( 1.695 0.000 0.000) 1.695 9.696 ( 1.306 0.000 0.000) 1.306 9.734 ( 0.551 0.000 0.000) 0.551 9.745 ( 0.877 0.000 0.000) 0.877 9.879 ( -4.629 0.000 0.000) 4.629 10.041 ( 0.433 0.000 0.000) 0.433 10.094 ( -4.714 0.000 0.000) 4.714 10.161 ( 0.032 0.000 0.000) 0.032 10.283 ( -2.224 0.000 0.000) 2.224 10.308 ( -5.734 0.000 0.000) 5.734 10.452 ( -3.603 0.000 0.000) 3.603 10.488 ( -7.986 0.000 0.000) 7.986 10.608 ( -6.465 0.000 0.000) 6.465 10.767 ( -5.264 0.000 0.000) 5.264 10.848 ( -11.731 0.000 0.000) 11.731 11.071 ( -8.778 0.000 0.000) 8.778 13.837 ( 1.327 0.000 0.000) 1.327 13.871 ( 1.121 0.000 0.000) 1.121 13.940 ( 2.506 0.000 0.000) 2.506 14.036 ( 1.288 0.000 0.000) 1.288 14.141 ( -1.327 0.000 0.000) 1.327 14.194 ( -2.935 0.000 0.000) 2.935 14.255 ( -1.590 0.000 0.000) 1.590 14.509 ( 1.919 0.000 0.000) 1.919 14.512 ( 1.541 0.000 0.000) 1.541 14.545 ( -1.770 0.000 0.000) 1.770 14.572 ( 2.380 0.000 0.000) 2.380 14.572 ( 2.112 0.000 0.000) 2.112 14.628 ( 2.922 0.000 0.000) 2.922 14.687 ( -0.808 0.000 0.000) 0.808 14.693 ( -6.748 0.000 0.000) 6.748 14.811 ( -0.569 0.000 0.000) 0.569 14.870 ( 0.843 0.000 0.000) 0.843 14.873 ( 0.722 0.000 0.000) 0.722 15.150 ( -2.553 0.000 0.000) 2.553 15.210 ( -5.351 0.000 0.000) 5.351 15.543 ( -11.963 0.000 0.000) 11.963 15.691 ( -11.929 0.000 0.000) 11.929 15.698 ( -8.316 0.000 0.000) 8.316 15.845 ( -15.636 0.000 0.000) 15.636 16.474 ( 0.005 0.000 0.000) 0.005 16.529 ( -0.826 0.000 0.000) 0.826 16.540 ( 0.366 0.000 0.000) 0.366 16.543 ( -0.217 0.000 0.000) 0.217 16.550 ( 2.036 0.000 0.000) 2.036 16.590 ( 1.344 0.000 0.000) 1.344 16.595 ( 1.400 0.000 0.000) 1.400 16.620 ( 3.213 0.000 0.000) 3.213 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 4.566 0.000 0.000) 4.566 0.630 ( 12.588 0.000 0.000) 12.588 0.918 ( -3.237 0.000 0.000) 3.237 1.077 ( 11.701 0.000 0.000) 11.701 1.086 ( 8.681 0.000 0.000) 8.681 1.163 ( -2.503 0.000 0.000) 2.503 1.274 ( 4.540 0.000 0.000) 4.540 1.288 ( -3.418 0.000 0.000) 3.418 1.369 ( -0.694 0.000 0.000) 0.694 1.423 ( -2.179 0.000 0.000) 2.179 1.479 ( -1.344 0.000 0.000) 1.344 1.480 ( -3.415 0.000 0.000) 3.415 1.493 ( 3.667 0.000 0.000) 3.667 1.502 ( 9.520 0.000 0.000) 9.520 1.579 ( -3.946 0.000 0.000) 3.946 1.586 ( -2.066 0.000 0.000) 2.066 1.587 ( 0.702 0.000 0.000) 0.702 1.595 ( 2.989 0.000 0.000) 2.989 1.682 ( -0.557 0.000 0.000) 0.557 1.718 ( -0.626 0.000 0.000) 0.626 1.736 ( -0.487 0.000 0.000) 0.487 1.757 ( -1.287 0.000 0.000) 1.287 1.842 ( -4.686 0.000 0.000) 4.686 1.843 ( 3.749 0.000 0.000) 3.749 1.854 ( 2.866 0.000 0.000) 2.866 1.860 ( -7.287 0.000 0.000) 7.287 1.894 ( -1.432 0.000 0.000) 1.432 1.947 ( 2.572 0.000 0.000) 2.572 2.039 ( -6.261 0.000 0.000) 6.261 2.066 ( 0.994 0.000 0.000) 0.994 2.086 ( 1.614 0.000 0.000) 1.614 2.151 ( -3.200 0.000 0.000) 3.200 2.161 ( 1.135 0.000 0.000) 1.135 2.194 ( -4.481 0.000 0.000) 4.481 2.203 ( 1.986 0.000 0.000) 1.986 2.206 ( 3.827 0.000 0.000) 3.827 2.289 ( 1.610 0.000 0.000) 1.610 2.299 ( -0.923 0.000 0.000) 0.923 2.309 ( 2.091 0.000 0.000) 2.091 2.368 ( 4.159 0.000 0.000) 4.159 2.431 ( 2.051 0.000 0.000) 2.051 2.477 ( -3.105 0.000 0.000) 3.105 2.508 ( -2.901 0.000 0.000) 2.901 2.540 ( 0.916 0.000 0.000) 0.916 2.575 ( 2.570 0.000 0.000) 2.570 2.598 ( -0.727 0.000 0.000) 0.727 2.599 ( -0.591 0.000 0.000) 0.591 2.641 ( -4.754 0.000 0.000) 4.754 2.642 ( 0.668 0.000 0.000) 0.668 2.651 ( 2.634 0.000 0.000) 2.634 2.799 ( 0.953 0.000 0.000) 0.953 2.799 ( 1.172 0.000 0.000) 1.172 2.824 ( -5.443 0.000 0.000) 5.443 2.872 ( -1.929 0.000 0.000) 1.929 2.903 ( -3.089 0.000 0.000) 3.089 2.940 ( -2.933 0.000 0.000) 2.933 2.957 ( -2.817 0.000 0.000) 2.817 2.992 ( 10.090 0.000 0.000) 10.090 2.999 ( 0.025 0.000 0.000) 0.025 3.028 ( -3.348 0.000 0.000) 3.348 3.077 ( 0.621 0.000 0.000) 0.621 3.155 ( 7.943 0.000 0.000) 7.943 3.226 ( 3.122 0.000 0.000) 3.122 3.263 ( 10.806 0.000 0.000) 10.806 3.319 ( 8.772 0.000 0.000) 8.772 3.326 ( -0.065 0.000 0.000) 0.065 3.367 ( 0.454 0.000 0.000) 0.454 3.445 ( 1.882 0.000 0.000) 1.882 3.449 ( 3.497 0.000 0.000) 3.497 3.486 ( 5.153 0.000 0.000) 5.153 3.505 ( -0.996 0.000 0.000) 0.996 3.514 ( -4.926 0.000 0.000) 4.926 3.579 ( 1.203 0.000 0.000) 1.203 3.652 ( 1.062 0.000 0.000) 1.062 3.656 ( -2.794 0.000 0.000) 2.794 3.727 ( 3.358 0.000 0.000) 3.358 3.731 ( -1.945 0.000 0.000) 1.945 3.780 ( -1.107 0.000 0.000) 1.107 3.813 ( -1.378 0.000 0.000) 1.378 3.840 ( -2.532 0.000 0.000) 2.532 3.895 ( -0.420 0.000 0.000) 0.420 3.907 ( 0.570 0.000 0.000) 0.570 3.944 ( 4.944 0.000 0.000) 4.944 3.955 ( -0.029 0.000 0.000) 0.029 3.987 ( -5.476 0.000 0.000) 5.476 3.992 ( 2.137 0.000 0.000) 2.137 4.040 ( 1.770 0.000 0.000) 1.770 4.040 ( -4.648 0.000 0.000) 4.648 4.100 ( -3.285 0.000 0.000) 3.285 4.120 ( -0.947 0.000 0.000) 0.947 4.122 ( 2.100 0.000 0.000) 2.100 4.128 ( -3.236 0.000 0.000) 3.236 4.173 ( -2.055 0.000 0.000) 2.055 4.197 ( 0.521 0.000 0.000) 0.521 4.214 ( -2.576 0.000 0.000) 2.576 4.234 ( -2.664 0.000 0.000) 2.664 4.261 ( -3.606 0.000 0.000) 3.606 4.282 ( -1.652 0.000 0.000) 1.652 4.290 ( -2.663 0.000 0.000) 2.663 4.407 ( 0.749 0.000 0.000) 0.749 4.437 ( 0.605 0.000 0.000) 0.605 4.464 ( 0.004 0.000 0.000) 0.004 4.498 ( 1.399 0.000 0.000) 1.399 4.525 ( -0.288 0.000 0.000) 0.288 4.546 ( 2.757 0.000 0.000) 2.757 4.565 ( 1.249 0.000 0.000) 1.249 4.610 ( -3.358 0.000 0.000) 3.358 4.629 ( -2.000 0.000 0.000) 2.000 4.651 ( -5.395 0.000 0.000) 5.395 4.680 ( 2.194 0.000 0.000) 2.194 4.700 ( -0.314 0.000 0.000) 0.314 4.746 ( 0.176 0.000 0.000) 0.176 4.777 ( -5.110 0.000 0.000) 5.110 4.788 ( -0.499 0.000 0.000) 0.499 4.877 ( -4.280 0.000 0.000) 4.280 4.939 ( -0.304 0.000 0.000) 0.304 4.942 ( -4.281 0.000 0.000) 4.281 4.956 ( -2.923 0.000 0.000) 2.923 4.964 ( -2.880 0.000 0.000) 2.880 5.042 ( -4.379 0.000 0.000) 4.379 5.201 ( 0.091 0.000 0.000) 0.091 5.228 ( 7.055 0.000 0.000) 7.055 5.269 ( 6.510 0.000 0.000) 6.510 5.319 ( -2.930 0.000 0.000) 2.930 5.331 ( 0.948 0.000 0.000) 0.948 5.379 ( -3.187 0.000 0.000) 3.187 5.382 ( 0.287 0.000 0.000) 0.287 5.415 ( -2.862 0.000 0.000) 2.862 5.508 ( 2.105 0.000 0.000) 2.105 5.591 ( 4.945 0.000 0.000) 4.945 5.631 ( 1.074 0.000 0.000) 1.074 5.699 ( 1.097 0.000 0.000) 1.097 5.702 ( -2.267 0.000 0.000) 2.267 5.708 ( 0.696 0.000 0.000) 0.696 5.779 ( -1.332 0.000 0.000) 1.332 5.785 ( -0.155 0.000 0.000) 0.155 5.810 ( 0.045 0.000 0.000) 0.045 5.823 ( 3.423 0.000 0.000) 3.423 5.839 ( 6.056 0.000 0.000) 6.056 5.917 ( 1.551 0.000 0.000) 1.551 5.934 ( 4.670 0.000 0.000) 4.670 5.997 ( -2.287 0.000 0.000) 2.287 6.001 ( -3.831 0.000 0.000) 3.831 6.058 ( -0.162 0.000 0.000) 0.162 6.069 ( -0.602 0.000 0.000) 0.602 6.138 ( -1.563 0.000 0.000) 1.563 6.170 ( -2.569 0.000 0.000) 2.569 6.231 ( -5.658 0.000 0.000) 5.658 6.231 ( 3.079 0.000 0.000) 3.079 6.277 ( -0.273 0.000 0.000) 0.273 6.308 ( 0.184 0.000 0.000) 0.184 6.350 ( -1.563 0.000 0.000) 1.563 6.392 ( -3.500 0.000 0.000) 3.500 6.424 ( -1.531 0.000 0.000) 1.531 6.492 ( -4.356 0.000 0.000) 4.356 6.508 ( -1.848 0.000 0.000) 1.848 6.512 ( 3.768 0.000 0.000) 3.768 6.518 ( -0.598 0.000 0.000) 0.598 6.566 ( -1.275 0.000 0.000) 1.275 6.571 ( 0.258 0.000 0.000) 0.258 6.578 ( -0.129 0.000 0.000) 0.129 6.639 ( 1.751 0.000 0.000) 1.751 6.691 ( -0.925 0.000 0.000) 0.925 6.692 ( 2.735 0.000 0.000) 2.735 6.732 ( 0.515 0.000 0.000) 0.515 6.739 ( 1.405 0.000 0.000) 1.405 6.748 ( -0.503 0.000 0.000) 0.503 6.848 ( -5.320 0.000 0.000) 5.320 8.331 ( 0.674 0.000 0.000) 0.674 8.409 ( -0.919 0.000 0.000) 0.919 8.445 ( 3.890 0.000 0.000) 3.890 8.478 ( 0.936 0.000 0.000) 0.936 8.511 ( 3.218 0.000 0.000) 3.218 8.517 ( 1.682 0.000 0.000) 1.682 8.522 ( 0.189 0.000 0.000) 0.189 8.548 ( 2.690 0.000 0.000) 2.690 8.553 ( 4.800 0.000 0.000) 4.800 8.586 ( 9.301 0.000 0.000) 9.301 8.623 ( 0.534 0.000 0.000) 0.534 8.706 ( -1.873 0.000 0.000) 1.873 8.777 ( -2.747 0.000 0.000) 2.747 8.787 ( -0.672 0.000 0.000) 0.672 8.829 ( -1.361 0.000 0.000) 1.361 9.032 ( 9.878 0.000 0.000) 9.878 9.049 ( 5.020 0.000 0.000) 5.020 9.074 ( 7.109 0.000 0.000) 7.109 9.178 ( 3.056 0.000 0.000) 3.056 9.323 ( -4.974 0.000 0.000) 4.974 9.382 ( 6.411 0.000 0.000) 6.411 9.454 ( -2.880 0.000 0.000) 2.880 9.515 ( 9.811 0.000 0.000) 9.811 9.697 ( 0.504 0.000 0.000) 0.504 9.705 ( 1.898 0.000 0.000) 1.898 9.738 ( -8.409 0.000 0.000) 8.409 9.767 ( 5.924 0.000 0.000) 5.924 9.769 ( 2.163 0.000 0.000) 2.163 9.774 ( 1.528 0.000 0.000) 1.528 9.953 ( -8.005 0.000 0.000) 8.005 10.067 ( 2.139 0.000 0.000) 2.139 10.142 ( -9.162 0.000 0.000) 9.162 10.177 ( 2.068 0.000 0.000) 2.068 10.225 ( -2.670 0.000 0.000) 2.670 10.301 ( -8.852 0.000 0.000) 8.852 10.357 ( -4.698 0.000 0.000) 4.698 10.433 ( -8.908 0.000 0.000) 8.908 10.559 ( -13.629 0.000 0.000) 13.629 10.597 ( -10.303 0.000 0.000) 10.303 10.818 ( -14.199 0.000 0.000) 14.199 13.878 ( 2.500 0.000 0.000) 2.500 13.906 ( 2.206 0.000 0.000) 2.206 14.015 ( 4.372 0.000 0.000) 4.372 14.072 ( 2.046 0.000 0.000) 2.046 14.093 ( -3.118 0.000 0.000) 3.118 14.121 ( -3.638 0.000 0.000) 3.638 14.212 ( -2.351 0.000 0.000) 2.351 14.431 ( -7.632 0.000 0.000) 7.632 14.559 ( 2.806 0.000 0.000) 2.806 14.575 ( 4.445 0.000 0.000) 4.445 14.618 ( 1.172 0.000 0.000) 1.172 14.623 ( -0.522 0.000 0.000) 0.522 14.644 ( 4.274 0.000 0.000) 4.274 14.672 ( 0.822 0.000 0.000) 0.822 14.704 ( 3.579 0.000 0.000) 3.579 14.819 ( 1.658 0.000 0.000) 1.658 14.898 ( 2.022 0.000 0.000) 2.022 14.900 ( 2.234 0.000 0.000) 2.234 15.046 ( -6.886 0.000 0.000) 6.886 15.064 ( -7.824 0.000 0.000) 7.824 15.267 ( -12.878 0.000 0.000) 12.878 15.384 ( -15.239 0.000 0.000) 15.239 15.441 ( -13.962 0.000 0.000) 13.962 15.488 ( -16.385 0.000 0.000) 16.385 16.478 ( 0.073 0.000 0.000) 0.073 16.510 ( -0.950 0.000 0.000) 0.950 16.537 ( -0.241 0.000 0.000) 0.241 16.539 ( -0.179 0.000 0.000) 0.179 16.596 ( 2.045 0.000 0.000) 2.045 16.616 ( 1.011 0.000 0.000) 1.011 16.629 ( 1.654 0.000 0.000) 1.654 16.674 ( 1.437 0.000 0.000) 1.437 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 7.586 0.000 0.000) 7.586 0.756 ( -10.279 0.000 0.000) 10.279 0.858 ( 8.549 0.000 0.000) 8.549 1.000 ( -5.666 0.000 0.000) 5.666 1.277 ( 7.606 0.000 0.000) 7.606 1.288 ( 2.505 0.000 0.000) 2.505 1.328 ( 1.297 0.000 0.000) 1.297 1.337 ( 4.511 0.000 0.000) 4.511 1.357 ( -0.500 0.000 0.000) 0.500 1.384 ( -0.239 0.000 0.000) 0.239 1.444 ( -0.460 0.000 0.000) 0.460 1.448 ( -3.759 0.000 0.000) 3.759 1.464 ( -6.107 0.000 0.000) 6.107 1.465 ( -0.403 0.000 0.000) 0.403 1.567 ( 0.769 0.000 0.000) 0.769 1.578 ( -0.801 0.000 0.000) 0.801 1.608 ( -0.215 0.000 0.000) 0.215 1.659 ( -3.813 0.000 0.000) 3.813 1.675 ( 4.764 0.000 0.000) 4.764 1.725 ( -1.206 0.000 0.000) 1.206 1.741 ( -2.573 0.000 0.000) 2.573 1.742 ( 4.436 0.000 0.000) 4.436 1.762 ( 4.620 0.000 0.000) 4.620 1.828 ( -7.640 0.000 0.000) 7.640 1.893 ( 1.336 0.000 0.000) 1.336 1.894 ( 5.777 0.000 0.000) 5.777 1.918 ( 0.299 0.000 0.000) 0.299 1.918 ( 0.102 0.000 0.000) 0.102 1.990 ( -7.085 0.000 0.000) 7.085 2.040 ( -7.761 0.000 0.000) 7.761 2.051 ( 3.377 0.000 0.000) 3.377 2.083 ( 0.304 0.000 0.000) 0.304 2.169 ( 0.075 0.000 0.000) 0.075 2.179 ( 6.646 0.000 0.000) 6.646 2.198 ( -2.065 0.000 0.000) 2.065 2.295 ( -0.126 0.000 0.000) 0.126 2.331 ( 2.535 0.000 0.000) 2.535 2.356 ( 6.268 0.000 0.000) 6.268 2.373 ( -0.603 0.000 0.000) 0.603 2.384 ( 2.073 0.000 0.000) 2.073 2.431 ( -1.750 0.000 0.000) 1.750 2.499 ( -5.112 0.000 0.000) 5.112 2.520 ( 2.691 0.000 0.000) 2.691 2.526 ( 1.255 0.000 0.000) 1.255 2.559 ( -2.554 0.000 0.000) 2.554 2.575 ( -1.795 0.000 0.000) 1.795 2.638 ( 3.404 0.000 0.000) 3.404 2.651 ( 5.764 0.000 0.000) 5.764 2.659 ( 4.081 0.000 0.000) 4.081 2.679 ( 0.722 0.000 0.000) 0.722 2.743 ( -2.152 0.000 0.000) 2.152 2.773 ( -4.694 0.000 0.000) 4.694 2.800 ( 0.179 0.000 0.000) 0.179 2.816 ( -1.626 0.000 0.000) 1.626 2.843 ( -2.087 0.000 0.000) 2.087 2.864 ( -5.437 0.000 0.000) 5.437 2.888 ( -1.080 0.000 0.000) 1.080 2.921 ( -4.503 0.000 0.000) 4.503 3.049 ( 3.324 0.000 0.000) 3.324 3.090 ( -0.277 0.000 0.000) 0.277 3.178 ( 4.661 0.000 0.000) 4.661 3.238 ( -3.566 0.000 0.000) 3.566 3.282 ( 1.307 0.000 0.000) 1.307 3.286 ( 1.299 0.000 0.000) 1.299 3.384 ( 4.693 0.000 0.000) 4.693 3.394 ( 1.298 0.000 0.000) 1.298 3.433 ( -1.322 0.000 0.000) 1.322 3.471 ( -2.512 0.000 0.000) 2.512 3.521 ( 4.922 0.000 0.000) 4.922 3.522 ( 5.221 0.000 0.000) 5.221 3.539 ( 2.975 0.000 0.000) 2.975 3.555 ( 0.644 0.000 0.000) 0.644 3.615 ( 1.416 0.000 0.000) 1.416 3.639 ( -1.527 0.000 0.000) 1.527 3.690 ( 5.821 0.000 0.000) 5.821 3.707 ( -0.502 0.000 0.000) 0.502 3.746 ( -3.448 0.000 0.000) 3.448 3.786 ( 2.151 0.000 0.000) 2.151 3.801 ( -1.470 0.000 0.000) 1.470 3.832 ( 2.830 0.000 0.000) 2.830 3.835 ( -3.492 0.000 0.000) 3.492 3.907 ( -3.826 0.000 0.000) 3.826 3.917 ( 2.852 0.000 0.000) 2.852 3.921 ( 2.522 0.000 0.000) 2.522 4.010 ( -2.008 0.000 0.000) 2.008 4.013 ( -1.589 0.000 0.000) 1.589 4.043 ( -1.780 0.000 0.000) 1.780 4.048 ( 1.882 0.000 0.000) 1.882 4.054 ( -1.163 0.000 0.000) 1.163 4.081 ( -2.434 0.000 0.000) 2.434 4.116 ( 0.920 0.000 0.000) 0.920 4.147 ( -0.041 0.000 0.000) 0.041 4.149 ( -0.632 0.000 0.000) 0.632 4.157 ( 0.136 0.000 0.000) 0.136 4.193 ( -1.191 0.000 0.000) 1.191 4.206 ( 0.673 0.000 0.000) 0.673 4.212 ( -1.021 0.000 0.000) 1.021 4.236 ( -2.076 0.000 0.000) 2.076 4.254 ( 1.327 0.000 0.000) 1.327 4.349 ( -5.696 0.000 0.000) 5.696 4.464 ( 2.301 0.000 0.000) 2.301 4.475 ( 0.555 0.000 0.000) 0.555 4.477 ( 0.267 0.000 0.000) 0.267 4.532 ( -3.604 0.000 0.000) 3.604 4.559 ( -1.823 0.000 0.000) 1.823 4.560 ( -2.459 0.000 0.000) 2.459 4.604 ( 4.493 0.000 0.000) 4.493 4.618 ( 2.485 0.000 0.000) 2.485 4.634 ( 4.022 0.000 0.000) 4.022 4.679 ( -3.603 0.000 0.000) 3.603 4.686 ( -2.338 0.000 0.000) 2.338 4.720 ( -3.146 0.000 0.000) 3.146 4.744 ( 3.659 0.000 0.000) 3.659 4.808 ( 2.144 0.000 0.000) 2.144 4.814 ( 0.316 0.000 0.000) 0.316 4.839 ( -5.020 0.000 0.000) 5.020 4.878 ( -4.305 0.000 0.000) 4.305 4.884 ( -4.378 0.000 0.000) 4.378 4.925 ( 0.706 0.000 0.000) 0.706 4.966 ( -2.622 0.000 0.000) 2.622 5.245 ( 3.753 0.000 0.000) 3.753 5.287 ( -0.055 0.000 0.000) 0.055 5.313 ( -2.242 0.000 0.000) 2.242 5.328 ( 2.301 0.000 0.000) 2.301 5.337 ( -3.897 0.000 0.000) 3.897 5.359 ( 1.303 0.000 0.000) 1.303 5.364 ( 1.557 0.000 0.000) 1.557 5.366 ( -1.735 0.000 0.000) 1.735 5.592 ( 5.464 0.000 0.000) 5.464 5.656 ( 1.454 0.000 0.000) 1.454 5.689 ( -1.515 0.000 0.000) 1.515 5.695 ( -2.866 0.000 0.000) 2.866 5.710 ( 2.657 0.000 0.000) 2.657 5.728 ( 7.270 0.000 0.000) 7.270 5.777 ( -2.049 0.000 0.000) 2.049 5.797 ( 3.388 0.000 0.000) 3.388 5.810 ( 0.800 0.000 0.000) 0.800 5.851 ( -0.634 0.000 0.000) 0.634 5.890 ( -4.430 0.000 0.000) 4.430 5.891 ( -6.106 0.000 0.000) 6.106 5.959 ( 2.059 0.000 0.000) 2.059 5.961 ( 2.611 0.000 0.000) 2.611 6.016 ( 2.901 0.000 0.000) 2.901 6.058 ( -0.918 0.000 0.000) 0.918 6.080 ( 1.701 0.000 0.000) 1.701 6.098 ( -2.006 0.000 0.000) 2.006 6.100 ( -3.095 0.000 0.000) 3.095 6.126 ( -3.450 0.000 0.000) 3.450 6.259 ( -0.668 0.000 0.000) 0.668 6.265 ( -0.700 0.000 0.000) 0.700 6.297 ( -0.332 0.000 0.000) 0.332 6.314 ( -1.634 0.000 0.000) 1.634 6.346 ( 0.819 0.000 0.000) 0.819 6.386 ( -2.099 0.000 0.000) 2.099 6.451 ( 0.103 0.000 0.000) 0.103 6.472 ( -1.508 0.000 0.000) 1.508 6.521 ( 0.759 0.000 0.000) 0.759 6.541 ( -1.041 0.000 0.000) 1.041 6.564 ( 1.114 0.000 0.000) 1.114 6.573 ( -0.130 0.000 0.000) 0.130 6.602 ( 2.135 0.000 0.000) 2.135 6.644 ( -1.499 0.000 0.000) 1.499 6.678 ( 0.175 0.000 0.000) 0.175 6.699 ( -2.327 0.000 0.000) 2.327 6.742 ( 1.616 0.000 0.000) 1.616 6.757 ( 0.155 0.000 0.000) 0.155 6.759 ( 1.640 0.000 0.000) 1.640 6.790 ( -1.294 0.000 0.000) 1.294 8.352 ( 1.289 0.000 0.000) 1.289 8.383 ( -1.478 0.000 0.000) 1.478 8.490 ( 0.787 0.000 0.000) 0.787 8.511 ( -0.980 0.000 0.000) 0.980 8.511 ( 2.231 0.000 0.000) 2.231 8.537 ( -0.088 0.000 0.000) 0.088 8.590 ( 3.422 0.000 0.000) 3.422 8.614 ( 2.808 0.000 0.000) 2.808 8.644 ( 1.360 0.000 0.000) 1.360 8.644 ( 2.808 0.000 0.000) 2.808 8.665 ( -1.723 0.000 0.000) 1.723 8.695 ( -1.904 0.000 0.000) 1.904 8.728 ( -1.082 0.000 0.000) 1.082 8.756 ( -2.196 0.000 0.000) 2.196 8.889 ( 10.319 0.000 0.000) 10.319 9.121 ( -8.166 0.000 0.000) 8.166 9.177 ( 5.032 0.000 0.000) 5.032 9.220 ( 0.032 0.000 0.000) 0.032 9.228 ( 6.514 0.000 0.000) 6.514 9.296 ( 9.809 0.000 0.000) 9.809 9.355 ( -5.818 0.000 0.000) 5.818 9.530 ( -10.845 0.000 0.000) 10.845 9.547 ( 8.576 0.000 0.000) 8.576 9.695 ( -2.308 0.000 0.000) 2.308 9.729 ( 9.945 0.000 0.000) 9.945 9.742 ( 2.066 0.000 0.000) 2.066 9.775 ( -2.604 0.000 0.000) 2.604 9.780 ( -1.157 0.000 0.000) 1.157 9.797 ( -3.791 0.000 0.000) 3.791 9.939 ( -9.718 0.000 0.000) 9.718 9.946 ( 9.741 0.000 0.000) 9.741 10.126 ( -7.534 0.000 0.000) 7.534 10.144 ( 5.941 0.000 0.000) 5.941 10.202 ( 1.330 0.000 0.000) 1.330 10.278 ( -4.473 0.000 0.000) 4.473 10.278 ( -2.438 0.000 0.000) 2.438 10.278 ( 7.867 0.000 0.000) 7.867 10.321 ( -7.633 0.000 0.000) 7.633 10.350 ( -12.109 0.000 0.000) 12.109 10.510 ( -13.474 0.000 0.000) 13.474 13.941 ( 3.320 0.000 0.000) 3.320 13.965 ( 3.266 0.000 0.000) 3.266 14.017 ( -3.745 0.000 0.000) 3.745 14.042 ( -3.774 0.000 0.000) 3.774 14.104 ( 2.973 0.000 0.000) 2.973 14.139 ( 5.151 0.000 0.000) 5.151 14.159 ( -2.500 0.000 0.000) 2.500 14.272 ( -6.968 0.000 0.000) 6.968 14.621 ( 2.656 0.000 0.000) 2.656 14.622 ( 0.130 0.000 0.000) 0.130 14.625 ( -0.043 0.000 0.000) 0.043 14.664 ( -1.327 0.000 0.000) 1.327 14.701 ( 7.236 0.000 0.000) 7.236 14.751 ( 5.871 0.000 0.000) 5.871 14.834 ( 7.875 0.000 0.000) 7.875 14.875 ( -8.666 0.000 0.000) 8.666 14.896 ( -7.577 0.000 0.000) 7.577 14.899 ( 6.210 0.000 0.000) 6.210 14.975 ( 5.722 0.000 0.000) 5.722 14.989 ( 6.405 0.000 0.000) 6.405 15.023 ( -9.911 0.000 0.000) 9.911 15.090 ( -11.683 0.000 0.000) 11.683 15.159 ( -11.534 0.000 0.000) 11.534 15.182 ( -11.826 0.000 0.000) 11.826 16.480 ( 0.249 0.000 0.000) 0.249 16.491 ( -0.795 0.000 0.000) 0.795 16.534 ( -0.058 0.000 0.000) 0.058 16.535 ( -0.142 0.000 0.000) 0.142 16.627 ( 0.736 0.000 0.000) 0.736 16.630 ( 0.304 0.000 0.000) 0.304 16.662 ( 1.348 0.000 0.000) 1.348 16.683 ( -0.461 0.000 0.000) 0.461 ======================= Grid point 7 (5/24) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.000 -20.327 0.000) 20.327 0.494 ( 0.000 20.327 0.000) 20.327 0.571 ( 0.000 -22.558 0.000) 22.558 0.571 ( 0.000 22.558 0.000) 22.558 1.058 ( 0.000 -39.350 0.000) 39.350 1.058 ( 0.000 39.350 0.000) 39.350 1.357 ( 0.000 -5.912 0.000) 5.912 1.357 ( 0.000 5.912 0.000) 5.912 1.378 ( 0.000 -2.388 0.000) 2.388 1.378 ( 0.000 2.388 0.000) 2.388 1.406 ( 0.000 -12.635 0.000) 12.635 1.406 ( 0.000 12.635 0.000) 12.635 1.489 ( 0.000 -1.766 0.000) 1.766 1.489 ( 0.000 1.766 0.000) 1.766 1.581 ( 0.000 -0.132 0.000) 0.132 1.581 ( 0.000 0.132 0.000) 0.132 1.652 ( 0.000 -1.575 0.000) 1.575 1.652 ( 0.000 1.575 0.000) 1.575 1.660 ( 0.000 -6.831 0.000) 6.831 1.660 ( 0.000 6.831 0.000) 6.831 1.719 ( 0.000 -1.964 0.000) 1.964 1.719 ( 0.000 1.964 0.000) 1.964 1.779 ( 0.000 -1.138 0.000) 1.138 1.779 ( 0.000 1.138 0.000) 1.138 1.819 ( 0.000 -0.937 0.000) 0.937 1.819 ( 0.000 0.937 0.000) 0.937 2.026 ( 0.000 -0.853 0.000) 0.853 2.026 ( 0.000 0.853 0.000) 0.853 2.067 ( 0.000 -2.659 0.000) 2.659 2.067 ( 0.000 2.659 0.000) 2.659 2.113 ( 0.000 -0.360 0.000) 0.360 2.113 ( 0.000 0.360 0.000) 0.360 2.117 ( 0.000 -3.068 0.000) 3.068 2.117 ( 0.000 3.068 0.000) 3.068 2.265 ( 0.000 -0.052 0.000) 0.052 2.265 ( 0.000 0.052 0.000) 0.052 2.310 ( 0.000 -8.098 0.000) 8.098 2.310 ( 0.000 8.098 0.000) 8.098 2.345 ( 0.000 -2.183 0.000) 2.183 2.345 ( 0.000 2.183 0.000) 2.183 2.482 ( 0.000 -0.023 0.000) 0.023 2.482 ( 0.000 0.023 0.000) 0.023 2.512 ( 0.000 -0.423 0.000) 0.423 2.512 ( 0.000 0.423 0.000) 0.423 2.532 ( 0.000 -2.324 0.000) 2.324 2.532 ( 0.000 2.324 0.000) 2.324 2.605 ( 0.000 -1.758 0.000) 1.758 2.605 ( 0.000 1.758 0.000) 1.758 2.785 ( 0.000 -0.506 0.000) 0.506 2.785 ( 0.000 0.506 0.000) 0.506 2.825 ( 0.000 -0.604 0.000) 0.604 2.825 ( 0.000 0.604 0.000) 0.604 2.828 ( 0.000 -0.615 0.000) 0.615 2.828 ( 0.000 0.615 0.000) 0.615 2.918 ( 0.000 -1.603 0.000) 1.603 2.918 ( 0.000 1.603 0.000) 1.603 2.919 ( 0.000 -2.315 0.000) 2.315 2.919 ( 0.000 2.315 0.000) 2.315 3.030 ( 0.000 -0.744 0.000) 0.744 3.030 ( 0.000 0.744 0.000) 0.744 3.100 ( 0.000 -1.687 0.000) 1.687 3.100 ( 0.000 1.687 0.000) 1.687 3.116 ( 0.000 -0.661 0.000) 0.661 3.116 ( 0.000 0.661 0.000) 0.661 3.146 ( 0.000 -2.618 0.000) 2.618 3.146 ( 0.000 2.618 0.000) 2.618 3.328 ( 0.000 -10.383 0.000) 10.383 3.328 ( 0.000 10.383 0.000) 10.383 3.395 ( 0.000 -18.924 0.000) 18.924 3.395 ( 0.000 18.924 0.000) 18.924 3.593 ( 0.000 -3.924 0.000) 3.924 3.593 ( 0.000 3.924 0.000) 3.924 3.604 ( 0.000 -4.052 0.000) 4.052 3.604 ( 0.000 4.052 0.000) 4.052 3.665 ( 0.000 -3.505 0.000) 3.505 3.665 ( 0.000 3.505 0.000) 3.505 3.790 ( 0.000 -2.599 0.000) 2.599 3.790 ( 0.000 2.599 0.000) 2.599 3.823 ( 0.000 -2.399 0.000) 2.399 3.823 ( 0.000 2.399 0.000) 2.399 3.843 ( 0.000 -1.214 0.000) 1.214 3.843 ( 0.000 1.214 0.000) 1.214 3.959 ( 0.000 -0.068 0.000) 0.068 3.959 ( 0.000 0.068 0.000) 0.068 3.961 ( 0.000 -8.259 0.000) 8.259 3.961 ( 0.000 8.259 0.000) 8.259 4.102 ( 0.000 -1.412 0.000) 1.412 4.102 ( 0.000 1.412 0.000) 1.412 4.181 ( 0.000 -0.969 0.000) 0.969 4.181 ( 0.000 0.969 0.000) 0.969 4.204 ( 0.000 -0.538 0.000) 0.538 4.204 ( 0.000 0.538 0.000) 0.538 4.264 ( 0.000 -0.458 0.000) 0.458 4.264 ( 0.000 0.458 0.000) 0.458 4.285 ( 0.000 -0.334 0.000) 0.334 4.285 ( 0.000 0.334 0.000) 0.334 4.345 ( 0.000 -3.674 0.000) 3.674 4.345 ( 0.000 3.674 0.000) 3.674 4.423 ( 0.000 -0.304 0.000) 0.304 4.423 ( 0.000 0.304 0.000) 0.304 4.431 ( 0.000 -0.044 0.000) 0.044 4.431 ( 0.000 0.044 0.000) 0.044 4.466 ( 0.000 -2.177 0.000) 2.177 4.466 ( 0.000 2.177 0.000) 2.177 4.521 ( 0.000 -1.706 0.000) 1.706 4.521 ( 0.000 1.706 0.000) 1.706 4.695 ( 0.000 -3.695 0.000) 3.695 4.695 ( 0.000 3.695 0.000) 3.695 4.702 ( 0.000 -3.795 0.000) 3.795 4.702 ( 0.000 3.795 0.000) 3.795 4.769 ( 0.000 -2.996 0.000) 2.996 4.769 ( 0.000 2.996 0.000) 2.996 4.862 ( 0.000 -4.175 0.000) 4.175 4.862 ( 0.000 4.175 0.000) 4.175 4.953 ( 0.000 -5.041 0.000) 5.041 4.953 ( 0.000 5.041 0.000) 5.041 5.023 ( 0.000 -0.966 0.000) 0.966 5.023 ( 0.000 0.966 0.000) 0.966 5.064 ( 0.000 -7.910 0.000) 7.910 5.064 ( 0.000 7.910 0.000) 7.910 5.175 ( 0.000 -12.894 0.000) 12.894 5.175 ( 0.000 12.894 0.000) 12.894 5.181 ( 0.000 -2.239 0.000) 2.239 5.181 ( 0.000 2.239 0.000) 2.239 5.328 ( 0.000 -0.097 0.000) 0.097 5.328 ( 0.000 0.097 0.000) 0.097 5.483 ( 0.000 -0.205 0.000) 0.205 5.483 ( 0.000 0.205 0.000) 0.205 5.500 ( 0.000 -0.671 0.000) 0.671 5.500 ( 0.000 0.671 0.000) 0.671 5.642 ( 0.000 -0.543 0.000) 0.543 5.642 ( 0.000 0.543 0.000) 0.543 5.683 ( 0.000 -1.977 0.000) 1.977 5.683 ( 0.000 1.977 0.000) 1.977 5.729 ( 0.000 -4.547 0.000) 4.547 5.729 ( 0.000 4.547 0.000) 4.547 5.768 ( 0.000 -0.789 0.000) 0.789 5.768 ( 0.000 0.789 0.000) 0.789 5.875 ( 0.000 -2.463 0.000) 2.463 5.875 ( 0.000 2.463 0.000) 2.463 5.876 ( 0.000 -0.910 0.000) 0.910 5.876 ( 0.000 0.910 0.000) 0.910 6.074 ( 0.000 -0.996 0.000) 0.996 6.074 ( 0.000 0.996 0.000) 0.996 6.140 ( 0.000 -0.271 0.000) 0.271 6.140 ( 0.000 0.271 0.000) 0.271 6.202 ( 0.000 -1.347 0.000) 1.347 6.202 ( 0.000 1.347 0.000) 1.347 6.235 ( 0.000 -3.602 0.000) 3.602 6.235 ( 0.000 3.602 0.000) 3.602 6.400 ( 0.000 -0.249 0.000) 0.249 6.400 ( 0.000 0.249 0.000) 0.249 6.439 ( 0.000 -3.961 0.000) 3.961 6.439 ( 0.000 3.961 0.000) 3.961 6.512 ( 0.000 -2.490 0.000) 2.490 6.512 ( 0.000 2.490 0.000) 2.490 6.543 ( 0.000 -1.168 0.000) 1.168 6.543 ( 0.000 1.168 0.000) 1.168 6.572 ( 0.000 -1.079 0.000) 1.079 6.572 ( 0.000 1.079 0.000) 1.079 6.640 ( 0.000 -1.745 0.000) 1.745 6.640 ( 0.000 1.745 0.000) 1.745 6.666 ( 0.000 -1.790 0.000) 1.790 6.666 ( 0.000 1.790 0.000) 1.790 6.727 ( 0.000 -1.469 0.000) 1.469 6.727 ( 0.000 1.469 0.000) 1.469 6.770 ( 0.000 -3.601 0.000) 3.601 6.770 ( 0.000 3.601 0.000) 3.601 8.322 ( 0.000 -1.428 0.000) 1.428 8.322 ( 0.000 1.428 0.000) 1.428 8.336 ( 0.000 -1.903 0.000) 1.903 8.336 ( 0.000 1.903 0.000) 1.903 8.454 ( 0.000 -2.792 0.000) 2.792 8.454 ( 0.000 2.792 0.000) 2.792 8.488 ( 0.000 -1.854 0.000) 1.854 8.488 ( 0.000 1.854 0.000) 1.854 8.550 ( 0.000 -4.451 0.000) 4.451 8.550 ( 0.000 4.451 0.000) 4.451 8.571 ( 0.000 -4.206 0.000) 4.206 8.571 ( 0.000 4.206 0.000) 4.206 8.710 ( 0.000 -2.483 0.000) 2.483 8.710 ( 0.000 2.483 0.000) 2.483 8.978 ( 0.000 -6.547 0.000) 6.547 8.978 ( 0.000 6.547 0.000) 6.547 9.136 ( 0.000 -13.980 0.000) 13.980 9.136 ( 0.000 13.980 0.000) 13.980 9.162 ( 0.000 -3.115 0.000) 3.115 9.162 ( 0.000 3.115 0.000) 3.115 9.417 ( 0.000 -0.982 0.000) 0.982 9.417 ( 0.000 0.982 0.000) 0.982 9.472 ( 0.000 -9.640 0.000) 9.640 9.472 ( 0.000 9.640 0.000) 9.640 9.635 ( 0.000 -1.096 0.000) 1.096 9.635 ( 0.000 1.096 0.000) 1.096 9.679 ( 0.000 -2.708 0.000) 2.708 9.679 ( 0.000 2.708 0.000) 2.708 10.059 ( 0.000 -6.675 0.000) 6.675 10.059 ( 0.000 6.675 0.000) 6.675 10.105 ( 0.000 -3.815 0.000) 3.815 10.105 ( 0.000 3.815 0.000) 3.815 10.417 ( 0.000 -5.730 0.000) 5.730 10.417 ( 0.000 5.730 0.000) 5.730 10.440 ( 0.000 -0.014 0.000) 0.014 10.440 ( 0.000 0.014 0.000) 0.014 10.771 ( 0.000 -2.375 0.000) 2.375 10.771 ( 0.000 2.375 0.000) 2.375 10.971 ( 0.000 -1.416 0.000) 1.416 10.971 ( 0.000 1.416 0.000) 1.416 13.833 ( 0.000 -0.956 0.000) 0.956 13.833 ( 0.000 0.956 0.000) 0.956 13.972 ( 0.000 -3.322 0.000) 3.322 13.972 ( 0.000 3.322 0.000) 3.322 14.174 ( 0.000 -1.403 0.000) 1.403 14.174 ( 0.000 1.403 0.000) 1.403 14.491 ( 0.000 -0.183 0.000) 0.183 14.491 ( 0.000 0.183 0.000) 0.183 14.548 ( 0.000 -0.128 0.000) 0.128 14.548 ( 0.000 0.128 0.000) 0.128 14.572 ( 0.000 -1.017 0.000) 1.017 14.572 ( 0.000 1.017 0.000) 1.017 14.729 ( 0.000 -0.096 0.000) 0.096 14.729 ( 0.000 0.096 0.000) 0.096 14.759 ( 0.000 -3.805 0.000) 3.805 14.759 ( 0.000 3.805 0.000) 3.805 14.867 ( 0.000 -0.083 0.000) 0.083 14.867 ( 0.000 0.083 0.000) 0.083 15.216 ( 0.000 -3.368 0.000) 3.368 15.216 ( 0.000 3.368 0.000) 3.368 15.727 ( 0.000 -1.897 0.000) 1.897 15.727 ( 0.000 1.897 0.000) 1.897 15.863 ( 0.000 -0.533 0.000) 0.533 15.863 ( 0.000 0.533 0.000) 0.533 16.498 ( 0.000 -0.865 0.000) 0.865 16.498 ( 0.000 0.865 0.000) 0.865 16.544 ( 0.000 -0.132 0.000) 0.132 16.544 ( 0.000 0.132 0.000) 0.132 16.574 ( 0.000 -0.266 0.000) 0.266 16.574 ( 0.000 0.266 0.000) 0.266 16.580 ( 0.000 -0.476 0.000) 0.476 16.580 ( 0.000 0.476 0.000) 0.476 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 7.670 -16.419 0.000) 18.122 0.590 ( 7.670 16.419 0.000) 18.122 0.592 ( 5.055 -21.081 0.000) 21.678 0.592 ( 5.055 21.081 0.000) 21.678 1.171 ( 3.227 -25.312 0.000) 25.516 1.171 ( 3.227 25.312 0.000) 25.516 1.331 ( -2.090 -4.148 0.000) 4.645 1.331 ( -2.090 4.148 0.000) 4.645 1.373 ( 3.576 -3.561 0.000) 5.047 1.373 ( 3.576 3.561 0.000) 5.047 1.464 ( 3.729 -11.300 0.000) 11.899 1.464 ( 3.729 11.300 0.000) 11.899 1.475 ( 0.543 -2.549 0.000) 2.606 1.475 ( 0.543 2.549 0.000) 2.606 1.562 ( -0.825 -1.645 0.000) 1.840 1.562 ( -0.825 1.645 0.000) 1.840 1.669 ( -2.976 -2.304 0.000) 3.764 1.669 ( -2.976 2.304 0.000) 3.764 1.689 ( 3.580 -0.343 0.000) 3.596 1.689 ( 3.580 0.343 0.000) 3.596 1.689 ( -1.348 -5.369 0.000) 5.536 1.689 ( -1.348 5.369 0.000) 5.536 1.776 ( 1.110 -2.083 0.000) 2.360 1.776 ( 1.110 2.083 0.000) 2.360 1.834 ( 1.503 -1.438 0.000) 2.080 1.834 ( 1.503 1.438 0.000) 2.080 1.988 ( -4.183 -3.021 0.000) 5.160 1.988 ( -4.183 3.021 0.000) 5.160 2.051 ( -0.122 -1.272 0.000) 1.277 2.051 ( -0.122 1.272 0.000) 1.277 2.118 ( 0.374 -1.992 0.000) 2.027 2.118 ( 0.374 1.992 0.000) 2.027 2.141 ( 2.881 -1.762 0.000) 3.377 2.141 ( 2.881 1.762 0.000) 3.377 2.237 ( -2.293 -1.097 0.000) 2.542 2.237 ( -2.293 1.097 0.000) 2.542 2.301 ( -1.657 -5.913 0.000) 6.141 2.301 ( -1.657 5.913 0.000) 6.141 2.340 ( -3.250 -3.963 0.000) 5.125 2.340 ( -3.250 3.963 0.000) 5.125 2.474 ( -2.132 -1.896 0.000) 2.853 2.474 ( -2.132 1.896 0.000) 2.853 2.523 ( 3.634 -2.270 0.000) 4.285 2.523 ( 3.634 2.270 0.000) 4.285 2.574 ( -1.679 -3.527 0.000) 3.906 2.574 ( -1.679 3.527 0.000) 3.906 2.585 ( 4.344 -2.919 0.000) 5.233 2.585 ( 4.344 2.919 0.000) 5.233 2.747 ( -1.929 -1.034 0.000) 2.189 2.747 ( -1.929 1.034 0.000) 2.189 2.812 ( -3.690 -0.728 0.000) 3.762 2.812 ( -3.690 0.728 0.000) 3.762 2.822 ( 1.967 -3.402 0.000) 3.930 2.822 ( 1.967 3.402 0.000) 3.930 2.879 ( -1.292 -2.938 0.000) 3.210 2.879 ( -1.292 2.938 0.000) 3.210 3.025 ( 3.614 -1.724 0.000) 4.004 3.025 ( 3.614 1.724 0.000) 4.004 3.032 ( -0.273 -0.698 0.000) 0.749 3.032 ( -0.273 0.698 0.000) 0.749 3.046 ( -1.783 -2.726 0.000) 3.257 3.046 ( -1.783 2.726 0.000) 3.257 3.155 ( 3.475 -2.000 0.000) 4.010 3.155 ( 3.475 2.000 0.000) 4.010 3.231 ( 6.485 -5.283 0.000) 8.365 3.231 ( 6.485 5.283 0.000) 8.365 3.391 ( 0.026 -12.472 0.000) 12.472 3.391 ( 0.026 12.472 0.000) 12.472 3.403 ( 5.051 -8.695 0.000) 10.055 3.403 ( 5.051 8.695 0.000) 10.055 3.570 ( -1.304 -1.715 0.000) 2.155 3.570 ( -1.304 1.715 0.000) 2.155 3.583 ( -1.740 -2.505 0.000) 3.050 3.583 ( -1.740 2.505 0.000) 3.050 3.724 ( 3.607 -2.557 0.000) 4.421 3.724 ( 3.607 2.557 0.000) 4.421 3.743 ( -5.698 -6.484 0.000) 8.632 3.743 ( -5.698 6.484 0.000) 8.632 3.816 ( 2.154 -2.000 0.000) 2.939 3.816 ( 2.154 2.000 0.000) 2.939 3.845 ( 1.159 -1.686 0.000) 2.046 3.845 ( 1.159 1.686 0.000) 2.046 3.940 ( -2.018 -3.302 0.000) 3.870 3.940 ( -2.018 3.302 0.000) 3.870 3.973 ( 0.075 -6.149 0.000) 6.150 3.973 ( 0.075 6.149 0.000) 6.150 4.109 ( 0.081 -3.735 0.000) 3.736 4.109 ( 0.081 3.735 0.000) 3.736 4.148 ( -2.011 -3.471 0.000) 4.011 4.148 ( -2.011 3.471 0.000) 4.011 4.155 ( -2.752 -3.590 0.000) 4.524 4.155 ( -2.752 3.590 0.000) 4.524 4.228 ( -2.312 -1.270 0.000) 2.638 4.228 ( -2.312 1.270 0.000) 2.638 4.272 ( -0.864 -2.211 0.000) 2.374 4.272 ( -0.864 2.211 0.000) 2.374 4.365 ( -5.186 -2.751 0.000) 5.870 4.365 ( -5.186 2.751 0.000) 5.870 4.375 ( 1.464 -3.819 0.000) 4.090 4.375 ( 1.464 3.819 0.000) 4.090 4.452 ( 2.429 -1.513 0.000) 2.862 4.452 ( 2.429 1.513 0.000) 2.862 4.472 ( 0.651 -3.398 0.000) 3.460 4.472 ( 0.651 3.398 0.000) 3.460 4.574 ( 2.252 -3.925 0.000) 4.525 4.574 ( 2.252 3.925 0.000) 4.525 4.634 ( -4.456 -3.054 0.000) 5.402 4.634 ( -4.456 3.054 0.000) 5.402 4.666 ( -2.041 -5.496 0.000) 5.863 4.666 ( -2.041 5.496 0.000) 5.863 4.763 ( -0.265 -1.515 0.000) 1.538 4.763 ( -0.265 1.515 0.000) 1.538 4.821 ( -4.090 -4.413 0.000) 6.016 4.821 ( -4.090 4.413 0.000) 6.016 4.959 ( 0.238 -1.683 0.000) 1.700 4.959 ( 0.238 1.683 0.000) 1.700 5.003 ( -2.253 -1.601 0.000) 2.764 5.003 ( -2.253 1.601 0.000) 2.764 5.050 ( -1.147 -4.553 0.000) 4.695 5.050 ( -1.147 4.553 0.000) 4.695 5.182 ( 0.742 -7.051 0.000) 7.090 5.182 ( 0.742 7.051 0.000) 7.090 5.241 ( 4.572 -5.718 0.000) 7.321 5.241 ( 4.572 5.718 0.000) 7.321 5.332 ( 0.988 -2.093 0.000) 2.314 5.332 ( 0.988 2.093 0.000) 2.314 5.447 ( -3.094 -2.000 0.000) 3.684 5.447 ( -3.094 2.000 0.000) 3.684 5.496 ( -0.282 -0.995 0.000) 1.034 5.496 ( -0.282 0.995 0.000) 1.034 5.660 ( -1.555 -1.886 0.000) 2.445 5.660 ( -1.555 1.886 0.000) 2.445 5.703 ( 4.904 -0.464 0.000) 4.926 5.703 ( 4.904 0.464 0.000) 4.926 5.773 ( 3.304 -3.782 0.000) 5.022 5.773 ( 3.304 3.782 0.000) 5.022 5.777 ( 0.089 -1.481 0.000) 1.484 5.777 ( 0.089 1.481 0.000) 1.484 5.857 ( -1.181 -2.194 0.000) 2.492 5.857 ( -1.181 2.194 0.000) 2.492 5.888 ( 0.493 -4.169 0.000) 4.198 5.888 ( 0.493 4.169 0.000) 4.198 6.068 ( -0.541 -1.339 0.000) 1.444 6.068 ( -0.541 1.339 0.000) 1.444 6.139 ( 1.021 -1.689 0.000) 1.973 6.139 ( 1.021 1.689 0.000) 1.973 6.210 ( 0.069 -2.759 0.000) 2.760 6.210 ( 0.069 2.759 0.000) 2.760 6.265 ( 0.410 -1.272 0.000) 1.336 6.265 ( 0.410 1.272 0.000) 1.336 6.366 ( -2.506 -1.076 0.000) 2.727 6.366 ( -2.506 1.076 0.000) 2.727 6.486 ( 1.839 -1.259 0.000) 2.228 6.486 ( 1.839 1.259 0.000) 2.228 6.499 ( -1.146 -2.813 0.000) 3.038 6.499 ( -1.146 2.813 0.000) 3.038 6.531 ( -0.188 -0.891 0.000) 0.911 6.531 ( -0.188 0.891 0.000) 0.911 6.571 ( 0.009 -0.486 0.000) 0.486 6.571 ( 0.009 0.486 0.000) 0.486 6.660 ( 1.198 -2.733 0.000) 2.984 6.660 ( 1.198 2.733 0.000) 2.984 6.672 ( -0.791 -2.492 0.000) 2.615 6.672 ( -0.791 2.492 0.000) 2.615 6.723 ( -0.095 -1.020 0.000) 1.024 6.723 ( -0.095 1.020 0.000) 1.024 6.743 ( -1.319 -7.129 0.000) 7.250 6.743 ( -1.319 7.129 0.000) 7.250 8.339 ( 1.544 -1.500 0.000) 2.153 8.339 ( 1.544 1.500 0.000) 2.153 8.378 ( 3.358 -1.007 0.000) 3.506 8.378 ( 3.358 1.007 0.000) 3.506 8.464 ( 1.832 -1.715 0.000) 2.509 8.464 ( 1.832 1.715 0.000) 2.509 8.483 ( 0.106 -2.153 0.000) 2.155 8.483 ( 0.106 2.153 0.000) 2.155 8.596 ( 3.657 -6.960 0.000) 7.862 8.596 ( 3.657 6.960 0.000) 7.862 8.604 ( 1.830 -5.913 0.000) 6.190 8.604 ( 1.830 5.913 0.000) 6.190 8.702 ( -0.407 -4.826 0.000) 4.843 8.702 ( -0.407 4.826 0.000) 4.843 9.017 ( 2.749 -3.886 0.000) 4.760 9.017 ( 2.749 3.886 0.000) 4.760 9.105 ( -3.365 -16.447 0.000) 16.787 9.105 ( -3.365 16.447 0.000) 16.787 9.178 ( 2.060 -4.749 0.000) 5.177 9.178 ( 2.060 4.749 0.000) 5.177 9.326 ( -2.862 -15.156 0.000) 15.424 9.326 ( -2.862 15.156 0.000) 15.424 9.494 ( 2.681 -8.958 0.000) 9.351 9.494 ( 2.681 8.958 0.000) 9.351 9.697 ( 3.087 -1.712 0.000) 3.530 9.697 ( 3.087 1.712 0.000) 3.530 9.714 ( 2.680 -2.219 0.000) 3.479 9.714 ( 2.680 2.219 0.000) 3.479 9.988 ( -5.711 -6.776 0.000) 8.861 9.988 ( -5.711 6.776 0.000) 8.861 10.106 ( 0.248 -3.725 0.000) 3.734 10.106 ( 0.248 3.725 0.000) 3.734 10.381 ( -3.158 -5.297 0.000) 6.167 10.381 ( -3.158 5.297 0.000) 6.167 10.386 ( -4.911 -5.402 0.000) 7.301 10.386 ( -4.911 5.402 0.000) 7.301 10.701 ( -7.139 -5.528 0.000) 9.029 10.701 ( -7.139 5.528 0.000) 9.029 10.907 ( -6.550 -5.203 0.000) 8.365 10.907 ( -6.550 5.203 0.000) 8.365 13.848 ( 1.371 -0.964 0.000) 1.677 13.848 ( 1.371 0.964 0.000) 1.677 13.992 ( 1.782 -2.989 0.000) 3.479 13.992 ( 1.782 2.989 0.000) 3.479 14.152 ( -1.925 -1.197 0.000) 2.267 14.152 ( -1.925 1.197 0.000) 2.267 14.502 ( -7.697 -6.516 0.000) 10.085 14.502 ( -7.697 6.516 0.000) 10.085 14.512 ( 1.962 -0.172 0.000) 1.970 14.512 ( 1.962 0.172 0.000) 1.970 14.567 ( 1.781 -0.161 0.000) 1.788 14.567 ( 1.781 0.161 0.000) 1.788 14.644 ( -1.093 -2.445 0.000) 2.678 14.644 ( -1.093 2.445 0.000) 2.678 14.749 ( -0.426 -3.877 0.000) 3.900 14.749 ( -0.426 3.877 0.000) 3.900 14.876 ( 0.720 -0.060 0.000) 0.722 14.876 ( 0.720 0.060 0.000) 0.722 15.178 ( -4.333 -1.914 0.000) 4.737 15.178 ( -4.333 1.914 0.000) 4.737 15.603 ( -10.125 -4.235 0.000) 10.975 15.603 ( -10.125 4.235 0.000) 10.975 15.757 ( -11.365 -3.510 0.000) 11.895 15.757 ( -11.365 3.510 0.000) 11.895 16.495 ( 0.473 -1.482 0.000) 1.555 16.495 ( 0.473 1.482 0.000) 1.555 16.536 ( -0.539 -0.431 0.000) 0.690 16.536 ( -0.539 0.431 0.000) 0.690 16.593 ( 1.390 -0.188 0.000) 1.403 16.593 ( 1.390 0.188 0.000) 1.403 16.595 ( 1.730 -1.587 0.000) 2.348 16.595 ( 1.730 1.587 0.000) 2.348 ======================= Grid point 11 (7/24) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 5.690 -18.110 0.000) 18.983 0.740 ( 5.690 18.110 0.000) 18.983 0.759 ( 6.949 -9.046 0.000) 11.407 0.759 ( 6.949 9.046 0.000) 11.407 1.187 ( 2.703 -4.009 0.000) 4.835 1.187 ( 2.703 4.009 0.000) 4.835 1.308 ( -0.953 -3.154 0.000) 3.295 1.308 ( -0.953 3.154 0.000) 3.295 1.397 ( -1.114 -2.091 0.000) 2.370 1.397 ( -1.114 2.091 0.000) 2.370 1.464 ( -4.195 -4.058 0.000) 5.836 1.464 ( -4.195 4.058 0.000) 5.836 1.512 ( 0.580 -1.578 0.000) 1.681 1.512 ( 0.580 1.578 0.000) 1.681 1.601 ( 3.355 -2.572 0.000) 4.228 1.601 ( 3.355 2.572 0.000) 4.228 1.624 ( 1.178 -3.882 0.000) 4.057 1.624 ( 1.178 3.882 0.000) 4.057 1.675 ( -1.183 -5.257 0.000) 5.389 1.675 ( -1.183 5.257 0.000) 5.389 1.762 ( 0.828 -6.104 0.000) 6.160 1.762 ( 0.828 6.104 0.000) 6.160 1.800 ( 1.483 -4.015 0.000) 4.280 1.800 ( 1.483 4.015 0.000) 4.280 1.867 ( 1.128 -1.056 0.000) 1.546 1.867 ( 1.128 1.056 0.000) 1.546 1.909 ( -2.741 -0.875 0.000) 2.877 1.909 ( -2.741 0.875 0.000) 2.877 2.111 ( 6.269 -5.320 0.000) 8.222 2.111 ( 6.269 5.320 0.000) 8.222 2.112 ( -2.655 -3.302 0.000) 4.237 2.112 ( -2.655 3.302 0.000) 4.237 2.202 ( 2.670 -4.939 0.000) 5.614 2.202 ( 2.670 4.939 0.000) 5.614 2.203 ( 0.251 -4.307 0.000) 4.314 2.203 ( 0.251 4.307 0.000) 4.314 2.240 ( -4.177 -3.419 0.000) 5.397 2.240 ( -4.177 3.419 0.000) 5.397 2.246 ( -1.729 -3.010 0.000) 3.471 2.246 ( -1.729 3.010 0.000) 3.471 2.446 ( 0.351 -3.975 0.000) 3.990 2.446 ( 0.351 3.975 0.000) 3.990 2.558 ( -0.424 -2.119 0.000) 2.161 2.558 ( -0.424 2.119 0.000) 2.161 2.589 ( 1.744 -2.461 0.000) 3.017 2.589 ( 1.744 2.461 0.000) 3.017 2.670 ( -5.163 -6.774 0.000) 8.517 2.670 ( -5.163 6.774 0.000) 8.517 2.677 ( 3.022 -3.882 0.000) 4.920 2.677 ( 3.022 3.882 0.000) 4.920 2.757 ( 0.542 -7.191 0.000) 7.211 2.757 ( 0.542 7.191 0.000) 7.211 2.863 ( -1.637 -4.016 0.000) 4.337 2.863 ( -1.637 4.016 0.000) 4.337 2.878 ( 0.579 -2.820 0.000) 2.879 2.878 ( 0.579 2.820 0.000) 2.879 2.953 ( -3.203 -3.336 0.000) 4.625 2.953 ( -3.203 3.336 0.000) 4.625 3.017 ( -1.018 -3.179 0.000) 3.338 3.017 ( -1.018 3.179 0.000) 3.338 3.141 ( 6.087 -5.016 0.000) 7.888 3.141 ( 6.087 5.016 0.000) 7.888 3.241 ( 4.218 -0.454 0.000) 4.242 3.241 ( 4.218 0.454 0.000) 4.242 3.363 ( 5.388 -3.203 0.000) 6.268 3.363 ( 5.388 3.203 0.000) 6.268 3.447 ( 4.635 -5.568 0.000) 7.245 3.447 ( 4.635 5.568 0.000) 7.245 3.463 ( 0.205 -4.012 0.000) 4.017 3.463 ( 0.205 4.012 0.000) 4.017 3.521 ( -4.195 -0.378 0.000) 4.212 3.521 ( -4.195 0.378 0.000) 4.212 3.556 ( 0.562 -0.363 0.000) 0.669 3.556 ( 0.562 0.363 0.000) 0.669 3.658 ( -0.783 -7.892 0.000) 7.931 3.658 ( -0.783 7.892 0.000) 7.931 3.774 ( 0.419 -2.743 0.000) 2.774 3.774 ( 0.419 2.743 0.000) 2.774 3.872 ( -0.532 -2.328 0.000) 2.388 3.872 ( -0.532 2.328 0.000) 2.388 3.889 ( 0.295 -4.551 0.000) 4.561 3.889 ( 0.295 4.551 0.000) 4.561 3.918 ( 3.380 -2.128 0.000) 3.994 3.918 ( 3.380 2.128 0.000) 3.994 3.934 ( -0.156 -1.346 0.000) 1.355 3.934 ( -0.156 1.346 0.000) 1.355 4.082 ( -2.244 -3.220 0.000) 3.925 4.082 ( -2.244 3.220 0.000) 3.925 4.113 ( -1.693 -2.608 0.000) 3.109 4.113 ( -1.693 2.608 0.000) 3.109 4.117 ( -1.231 -1.296 0.000) 1.787 4.117 ( -1.231 1.296 0.000) 1.787 4.204 ( 0.086 -0.432 0.000) 0.441 4.204 ( 0.086 0.432 0.000) 0.441 4.239 ( -2.486 -2.305 0.000) 3.390 4.239 ( -2.486 2.305 0.000) 3.390 4.262 ( -3.665 -3.180 0.000) 4.852 4.262 ( -3.665 3.180 0.000) 4.852 4.379 ( -1.860 -4.396 0.000) 4.773 4.379 ( -1.860 4.396 0.000) 4.773 4.496 ( 1.679 -2.469 0.000) 2.986 4.496 ( 1.679 2.469 0.000) 2.986 4.498 ( 0.660 -0.878 0.000) 1.099 4.498 ( 0.660 0.878 0.000) 1.099 4.546 ( -3.046 -5.544 0.000) 6.326 4.546 ( -3.046 5.544 0.000) 6.326 4.562 ( -0.429 -2.707 0.000) 2.741 4.562 ( -0.429 2.707 0.000) 2.741 4.688 ( 2.806 -2.221 0.000) 3.578 4.688 ( 2.806 2.221 0.000) 3.578 4.706 ( -5.911 -3.980 0.000) 7.126 4.706 ( -5.911 3.980 0.000) 7.126 4.762 ( 0.076 -0.815 0.000) 0.819 4.762 ( 0.076 0.815 0.000) 0.819 4.927 ( -4.044 -2.692 0.000) 4.858 4.927 ( -4.044 2.692 0.000) 4.858 4.935 ( -2.830 -0.925 0.000) 2.977 4.935 ( -2.830 0.925 0.000) 2.977 5.019 ( -1.794 -2.938 0.000) 3.442 5.019 ( -1.794 2.938 0.000) 3.442 5.206 ( 1.702 -2.591 0.000) 3.100 5.206 ( 1.702 2.591 0.000) 3.100 5.328 ( 2.098 -3.549 0.000) 4.123 5.328 ( 2.098 3.549 0.000) 4.123 5.365 ( 0.853 -2.242 0.000) 2.399 5.365 ( 0.853 2.242 0.000) 2.399 5.377 ( -2.399 -2.612 0.000) 3.546 5.377 ( -2.399 2.612 0.000) 3.546 5.518 ( 3.270 -1.792 0.000) 3.729 5.518 ( 3.270 1.792 0.000) 3.729 5.642 ( 0.459 -1.448 0.000) 1.519 5.642 ( 0.459 1.448 0.000) 1.519 5.759 ( -1.160 -1.800 0.000) 2.141 5.759 ( -1.160 1.800 0.000) 2.141 5.788 ( 1.035 -0.493 0.000) 1.146 5.788 ( 1.035 0.493 0.000) 1.146 5.837 ( 3.252 -2.666 0.000) 4.205 5.837 ( 3.252 2.666 0.000) 4.205 5.844 ( -0.511 -2.849 0.000) 2.894 5.844 ( -0.511 2.849 0.000) 2.894 5.921 ( 3.125 -0.887 0.000) 3.248 5.921 ( 3.125 0.887 0.000) 3.248 6.051 ( -0.924 -1.824 0.000) 2.045 6.051 ( -0.924 1.824 0.000) 2.045 6.146 ( -1.671 -2.885 0.000) 3.334 6.146 ( -1.671 2.885 0.000) 3.334 6.178 ( -2.880 -2.654 0.000) 3.917 6.178 ( -2.880 2.654 0.000) 3.917 6.268 ( 0.764 -2.631 0.000) 2.739 6.268 ( 0.764 2.631 0.000) 2.739 6.319 ( -1.779 -1.805 0.000) 2.535 6.319 ( -1.779 1.805 0.000) 2.535 6.453 ( -4.081 -3.098 0.000) 5.124 6.453 ( -4.081 3.098 0.000) 5.124 6.467 ( -1.726 -2.920 0.000) 3.392 6.467 ( -1.726 2.920 0.000) 3.392 6.533 ( 0.356 -2.050 0.000) 2.081 6.533 ( 0.356 2.050 0.000) 2.081 6.572 ( -0.064 -1.224 0.000) 1.225 6.572 ( -0.064 1.224 0.000) 1.225 6.650 ( -0.504 -8.107 0.000) 8.123 6.650 ( -0.504 8.107 0.000) 8.123 6.666 ( -0.556 -1.677 0.000) 1.767 6.666 ( -0.556 1.677 0.000) 1.767 6.737 ( 1.277 -0.340 0.000) 1.321 6.737 ( 1.277 0.340 0.000) 1.321 6.743 ( 0.942 -3.492 0.000) 3.617 6.743 ( 0.942 3.492 0.000) 3.617 8.375 ( 1.489 -3.270 0.000) 3.593 8.375 ( 1.489 3.270 0.000) 3.593 8.420 ( 0.029 -1.821 0.000) 1.821 8.420 ( 0.029 1.821 0.000) 1.821 8.527 ( 3.577 -1.251 0.000) 3.790 8.527 ( 3.577 1.251 0.000) 3.790 8.535 ( 4.865 -1.201 0.000) 5.011 8.535 ( 4.865 1.201 0.000) 5.011 8.634 ( 1.090 -5.467 0.000) 5.574 8.634 ( 1.090 5.467 0.000) 5.574 8.670 ( 1.871 -4.781 0.000) 5.134 8.670 ( 1.871 4.781 0.000) 5.134 8.705 ( 1.200 -3.195 0.000) 3.413 8.705 ( 1.200 3.195 0.000) 3.413 9.003 ( -5.660 -17.273 0.000) 18.177 9.003 ( -5.660 17.273 0.000) 18.177 9.080 ( 4.165 -2.098 0.000) 4.663 9.080 ( 4.165 2.098 0.000) 4.663 9.274 ( 6.647 -7.257 0.000) 9.841 9.274 ( 6.647 7.257 0.000) 9.841 9.326 ( 1.593 -13.614 0.000) 13.707 9.326 ( 1.593 13.614 0.000) 13.707 9.597 ( 6.481 -5.681 0.000) 8.619 9.597 ( 6.481 5.681 0.000) 8.619 9.741 ( 0.510 -1.127 0.000) 1.237 9.741 ( 0.510 1.127 0.000) 1.237 9.775 ( 3.057 -1.307 0.000) 3.324 9.775 ( 3.057 1.307 0.000) 3.324 9.832 ( -8.357 -7.632 0.000) 11.317 9.832 ( -8.357 7.632 0.000) 11.317 10.127 ( 2.074 -3.484 0.000) 4.055 10.127 ( 2.074 3.484 0.000) 4.055 10.242 ( -8.155 -5.283 0.000) 9.716 10.242 ( -8.155 5.283 0.000) 9.716 10.299 ( -3.875 -4.169 0.000) 5.692 10.299 ( -3.875 4.169 0.000) 5.692 10.497 ( -10.645 -3.769 0.000) 11.292 10.497 ( -10.645 3.769 0.000) 11.292 10.700 ( -12.094 -6.743 0.000) 13.847 10.700 ( -12.094 6.743 0.000) 13.847 13.890 ( 2.467 -0.889 0.000) 2.622 13.890 ( 2.467 0.889 0.000) 2.622 14.045 ( 3.176 -1.832 0.000) 3.667 14.045 ( 3.176 1.832 0.000) 3.667 14.097 ( -3.141 -0.618 0.000) 3.201 14.097 ( -3.141 0.618 0.000) 3.201 14.346 ( -6.389 -6.782 0.000) 9.317 14.346 ( -6.389 6.782 0.000) 9.317 14.568 ( 2.872 -1.000 0.000) 3.041 14.568 ( 2.872 1.000 0.000) 3.041 14.624 ( 3.588 -1.349 0.000) 3.833 14.624 ( 3.588 1.349 0.000) 3.833 14.645 ( 0.143 -1.597 0.000) 1.603 14.645 ( 0.143 1.597 0.000) 1.603 14.766 ( 2.544 -3.523 0.000) 4.345 14.766 ( 2.544 3.523 0.000) 4.345 14.902 ( 2.010 -0.140 0.000) 2.015 14.902 ( 2.010 0.140 0.000) 2.015 15.044 ( -7.585 -0.448 0.000) 7.598 15.044 ( -7.585 0.448 0.000) 7.598 15.344 ( -13.161 -4.060 0.000) 13.773 15.344 ( -13.161 4.060 0.000) 13.773 15.451 ( -15.263 -1.475 0.000) 15.334 15.451 ( -15.263 1.475 0.000) 15.334 16.502 ( 0.052 -1.776 0.000) 1.776 16.502 ( 0.052 1.776 0.000) 1.776 16.524 ( -0.613 -0.912 0.000) 1.099 16.524 ( -0.613 0.912 0.000) 1.099 16.623 ( 1.380 -0.426 0.000) 1.444 16.623 ( 1.380 0.426 0.000) 1.444 16.639 ( 1.730 -2.360 0.000) 2.926 16.639 ( 1.730 2.360 0.000) 2.926 ======================= Grid point 13 (8/24) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 2.032 -14.130 0.000) 14.276 0.805 ( 2.032 14.130 0.000) 14.276 0.841 ( 0.141 -3.304 0.000) 3.307 0.841 ( 0.141 3.304 0.000) 3.307 1.270 ( -0.676 -3.275 0.000) 3.344 1.270 ( -0.676 3.275 0.000) 3.344 1.278 ( 1.635 -2.765 0.000) 3.212 1.278 ( 1.635 2.765 0.000) 3.212 1.385 ( 1.714 -1.038 0.000) 2.004 1.385 ( 1.714 1.038 0.000) 2.004 1.424 ( -0.594 -1.920 0.000) 2.010 1.424 ( -0.594 1.920 0.000) 2.010 1.532 ( 1.776 -3.051 0.000) 3.531 1.532 ( 1.776 3.051 0.000) 3.531 1.591 ( -3.297 -1.745 0.000) 3.730 1.591 ( -3.297 1.745 0.000) 3.730 1.652 ( 1.540 -3.189 0.000) 3.541 1.652 ( 1.540 3.189 0.000) 3.541 1.666 ( -0.100 -2.171 0.000) 2.173 1.666 ( -0.100 2.171 0.000) 2.173 1.780 ( 3.190 -1.720 0.000) 3.624 1.780 ( 3.190 1.720 0.000) 3.624 1.825 ( 0.369 -3.434 0.000) 3.454 1.825 ( 0.369 3.434 0.000) 3.454 1.854 ( -2.155 -3.343 0.000) 3.978 1.854 ( -2.155 3.343 0.000) 3.978 1.881 ( -1.934 -3.303 0.000) 3.827 1.881 ( -1.934 3.303 0.000) 3.827 2.026 ( -1.567 -3.349 0.000) 3.697 2.026 ( -1.567 3.349 0.000) 3.697 2.087 ( -4.648 -5.453 0.000) 7.165 2.087 ( -4.648 5.453 0.000) 7.165 2.193 ( -0.491 -5.632 0.000) 5.653 2.193 ( -0.491 5.632 0.000) 5.653 2.199 ( -0.730 -3.115 0.000) 3.200 2.199 ( -0.730 3.115 0.000) 3.200 2.309 ( 6.412 -4.280 0.000) 7.710 2.309 ( 6.412 4.280 0.000) 7.710 2.380 ( 6.802 -2.817 0.000) 7.363 2.380 ( 6.802 2.817 0.000) 7.363 2.454 ( -1.605 -3.866 0.000) 4.186 2.454 ( -1.605 3.866 0.000) 4.186 2.502 ( -3.586 -4.253 0.000) 5.563 2.502 ( -3.586 4.253 0.000) 5.563 2.604 ( 3.254 -3.030 0.000) 4.447 2.604 ( 3.254 3.030 0.000) 4.447 2.662 ( 2.986 -3.984 0.000) 4.979 2.662 ( 2.986 3.984 0.000) 4.979 2.716 ( -0.219 -3.156 0.000) 3.164 2.716 ( -0.219 3.156 0.000) 3.164 2.740 ( -4.978 -2.966 0.000) 5.794 2.740 ( -4.978 2.966 0.000) 5.794 2.802 ( -1.317 -1.356 0.000) 1.890 2.802 ( -1.317 1.356 0.000) 1.890 2.826 ( -3.018 -3.621 0.000) 4.714 2.826 ( -3.018 3.621 0.000) 4.714 2.942 ( 1.908 -7.505 0.000) 7.743 2.942 ( 1.908 7.505 0.000) 7.743 2.991 ( -1.739 -6.248 0.000) 6.485 2.991 ( -1.739 6.248 0.000) 6.485 3.278 ( 4.621 -4.619 0.000) 6.533 3.278 ( 4.621 4.619 0.000) 6.533 3.310 ( 1.390 -1.468 0.000) 2.022 3.310 ( 1.390 1.468 0.000) 2.022 3.451 ( 1.790 -3.477 0.000) 3.911 3.451 ( 1.790 3.477 0.000) 3.911 3.455 ( -0.028 -2.416 0.000) 2.416 3.455 ( -0.028 2.416 0.000) 2.416 3.470 ( 0.167 -3.648 0.000) 3.651 3.470 ( 0.167 3.648 0.000) 3.651 3.494 ( -0.502 -4.004 0.000) 4.035 3.494 ( -0.502 4.004 0.000) 4.035 3.605 ( 3.005 -3.591 0.000) 4.682 3.605 ( 3.005 3.591 0.000) 4.682 3.652 ( -1.035 -5.130 0.000) 5.233 3.652 ( -1.035 5.130 0.000) 5.233 3.774 ( 1.682 -0.308 0.000) 1.710 3.774 ( 1.682 0.308 0.000) 1.710 3.835 ( -2.268 -1.801 0.000) 2.896 3.835 ( -2.268 1.801 0.000) 2.896 3.893 ( 3.401 -1.659 0.000) 3.784 3.893 ( 3.401 1.659 0.000) 3.784 3.974 ( -1.310 -1.837 0.000) 2.256 3.974 ( -1.310 1.837 0.000) 2.256 3.997 ( 2.258 -4.371 0.000) 4.920 3.997 ( 2.258 4.371 0.000) 4.920 4.021 ( -2.224 -0.641 0.000) 2.314 4.021 ( -2.224 0.641 0.000) 2.314 4.083 ( -0.202 -2.975 0.000) 2.982 4.083 ( -0.202 2.975 0.000) 2.982 4.109 ( -0.038 -1.616 0.000) 1.617 4.109 ( -0.038 1.616 0.000) 1.617 4.168 ( -1.614 -1.168 0.000) 1.993 4.168 ( -1.614 1.168 0.000) 1.993 4.173 ( -2.781 -2.277 0.000) 3.594 4.173 ( -2.781 2.277 0.000) 3.594 4.256 ( 0.961 -1.333 0.000) 1.643 4.256 ( 0.961 1.333 0.000) 1.643 4.296 ( -3.925 -3.732 0.000) 5.416 4.296 ( -3.925 3.732 0.000) 5.416 4.494 ( -0.658 -3.504 0.000) 3.565 4.494 ( -0.658 3.504 0.000) 3.565 4.498 ( -0.135 -1.122 0.000) 1.131 4.498 ( -0.135 1.122 0.000) 1.131 4.543 ( 1.706 -3.871 0.000) 4.231 4.543 ( 1.706 3.871 0.000) 4.231 4.578 ( -1.531 -5.157 0.000) 5.380 4.578 ( -1.531 5.157 0.000) 5.380 4.637 ( 2.083 -0.832 0.000) 2.243 4.637 ( 2.083 0.832 0.000) 2.243 4.712 ( -2.773 -0.934 0.000) 2.926 4.712 ( -2.773 0.934 0.000) 2.926 4.774 ( 2.640 -1.524 0.000) 3.049 4.774 ( 2.640 1.524 0.000) 3.049 4.853 ( -4.273 -1.081 0.000) 4.408 4.853 ( -4.273 1.081 0.000) 4.408 4.893 ( 1.759 -3.520 0.000) 3.935 4.893 ( 1.759 3.520 0.000) 3.935 4.963 ( -3.565 -2.456 0.000) 4.329 4.963 ( -3.565 2.456 0.000) 4.329 5.252 ( 2.383 -2.727 0.000) 3.621 5.252 ( 2.383 2.727 0.000) 3.621 5.301 ( -2.208 -1.970 0.000) 2.959 5.301 ( -2.208 1.970 0.000) 2.959 5.363 ( -0.297 -1.621 0.000) 1.648 5.363 ( -0.297 1.621 0.000) 1.648 5.368 ( -0.429 -0.615 0.000) 0.750 5.368 ( -0.429 0.615 0.000) 0.750 5.626 ( 5.705 -3.047 0.000) 6.468 5.626 ( 5.705 3.047 0.000) 6.468 5.684 ( 1.986 -1.476 0.000) 2.474 5.684 ( 1.986 1.476 0.000) 2.474 5.749 ( 0.133 -3.482 0.000) 3.484 5.749 ( 0.133 3.482 0.000) 3.484 5.771 ( -1.535 -1.959 0.000) 2.489 5.771 ( -1.535 1.959 0.000) 2.489 5.817 ( -0.874 -1.116 0.000) 1.418 5.817 ( -0.874 1.116 0.000) 1.418 5.862 ( -2.237 -1.932 0.000) 2.956 5.862 ( -2.237 1.932 0.000) 2.956 5.995 ( 3.129 -1.792 0.000) 3.606 5.995 ( 3.129 1.792 0.000) 3.606 6.035 ( -0.792 -2.351 0.000) 2.481 6.035 ( -0.792 2.351 0.000) 2.481 6.094 ( -1.236 -0.926 0.000) 1.545 6.094 ( -1.236 0.926 0.000) 1.545 6.115 ( -2.532 -0.924 0.000) 2.695 6.115 ( -2.532 0.924 0.000) 2.695 6.284 ( -0.051 -0.841 0.000) 0.842 6.284 ( -0.051 0.841 0.000) 0.842 6.287 ( -0.977 -1.832 0.000) 2.076 6.287 ( -0.977 1.832 0.000) 2.076 6.396 ( -0.057 -3.423 0.000) 3.423 6.396 ( -0.057 3.423 0.000) 3.423 6.427 ( -2.029 -2.828 0.000) 3.480 6.427 ( -2.029 2.828 0.000) 3.480 6.550 ( 0.916 -2.603 0.000) 2.759 6.550 ( 0.916 2.603 0.000) 2.759 6.566 ( -0.537 -2.185 0.000) 2.250 6.566 ( -0.537 2.185 0.000) 2.250 6.643 ( -0.048 -3.777 0.000) 3.777 6.643 ( -0.048 3.777 0.000) 3.777 6.651 ( -0.659 -0.800 0.000) 1.037 6.651 ( -0.659 0.800 0.000) 1.037 6.762 ( 0.755 -0.167 0.000) 0.773 6.762 ( 0.755 0.167 0.000) 0.773 6.764 ( 0.600 -1.482 0.000) 1.598 6.764 ( 0.600 1.482 0.000) 1.598 8.398 ( 0.713 -3.722 0.000) 3.790 8.398 ( 0.713 3.722 0.000) 3.790 8.411 ( -0.580 -2.689 0.000) 2.751 8.411 ( -0.580 2.689 0.000) 2.751 8.598 ( 2.739 -2.032 0.000) 3.411 8.598 ( 2.739 2.032 0.000) 3.411 8.622 ( 1.563 -2.455 0.000) 2.911 8.622 ( 1.563 2.455 0.000) 2.911 8.655 ( 0.872 -3.484 0.000) 3.591 8.655 ( 0.872 3.484 0.000) 3.591 8.671 ( -0.720 -3.933 0.000) 3.998 8.671 ( -0.720 3.933 0.000) 3.998 8.758 ( 4.048 -6.498 0.000) 7.656 8.758 ( 4.048 6.498 0.000) 7.656 8.875 ( -6.162 -13.336 0.000) 14.691 8.875 ( -6.162 13.336 0.000) 14.691 9.219 ( 7.971 -4.520 0.000) 9.163 9.219 ( 7.971 4.520 0.000) 9.163 9.339 ( -1.846 -8.885 0.000) 9.075 9.339 ( -1.846 8.885 0.000) 9.075 9.433 ( 7.743 -9.061 0.000) 11.919 9.433 ( 7.743 9.061 0.000) 11.919 9.611 ( -9.438 -9.288 0.000) 13.241 9.611 ( -9.438 9.288 0.000) 13.241 9.709 ( 2.919 -1.640 0.000) 3.348 9.709 ( 2.919 1.640 0.000) 3.348 9.752 ( -1.509 -2.405 0.000) 2.839 9.752 ( -1.509 2.405 0.000) 2.839 9.881 ( 7.556 -4.583 0.000) 8.837 9.881 ( 7.556 4.583 0.000) 8.837 10.060 ( -8.596 -5.473 0.000) 10.191 10.060 ( -8.596 5.473 0.000) 10.191 10.211 ( 5.235 -3.901 0.000) 6.529 10.211 ( 5.235 3.901 0.000) 6.529 10.251 ( 1.199 -2.410 0.000) 2.692 10.251 ( 1.199 2.410 0.000) 2.692 10.301 ( -6.642 -0.664 0.000) 6.675 10.301 ( -6.642 0.664 0.000) 6.675 10.431 ( -12.017 -5.215 0.000) 13.100 10.431 ( -12.017 5.215 0.000) 13.100 13.951 ( 3.226 -0.770 0.000) 3.316 13.951 ( 3.226 0.770 0.000) 3.316 14.024 ( -3.542 -0.684 0.000) 3.607 14.024 ( -3.542 0.684 0.000) 3.607 14.125 ( 4.211 -1.119 0.000) 4.357 14.125 ( 4.211 1.119 0.000) 4.357 14.224 ( -5.131 -3.604 0.000) 6.270 14.224 ( -5.131 3.604 0.000) 6.270 14.617 ( 1.581 -0.551 0.000) 1.674 14.617 ( 1.581 0.551 0.000) 1.674 14.639 ( -0.644 -1.379 0.000) 1.522 14.639 ( -0.644 1.379 0.000) 1.522 14.727 ( 6.073 -1.856 0.000) 6.350 14.727 ( 6.073 1.856 0.000) 6.350 14.872 ( 7.455 -2.191 0.000) 7.770 14.872 ( 7.455 2.191 0.000) 7.770 14.876 ( -7.758 -0.861 0.000) 7.806 14.876 ( -7.758 0.861 0.000) 7.806 14.981 ( 5.780 -0.521 0.000) 5.803 14.981 ( 5.780 0.521 0.000) 5.803 15.076 ( -11.411 -2.338 0.000) 11.648 15.076 ( -11.411 2.338 0.000) 11.648 15.161 ( -11.266 -0.898 0.000) 11.302 15.161 ( -11.266 0.898 0.000) 11.302 16.503 ( 0.168 -1.695 0.000) 1.703 16.503 ( 0.168 1.695 0.000) 1.703 16.511 ( -0.540 -1.406 0.000) 1.506 16.511 ( -0.540 1.406 0.000) 1.506 16.648 ( 0.892 -1.004 0.000) 1.343 16.648 ( 0.892 1.004 0.000) 1.343 16.658 ( 0.101 -1.758 0.000) 1.761 16.658 ( 0.101 1.758 0.000) 1.761 ======================= Grid point 21 (9/24) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 0.000 0.000 19.853) 19.853 0.474 ( 0.000 0.000 20.953) 20.953 0.869 ( 0.000 0.000 35.936) 35.936 1.072 ( 0.000 0.000 11.505) 11.505 1.087 ( 0.000 0.000 5.082) 5.082 1.161 ( 0.000 0.000 -10.144) 10.144 1.190 ( 0.000 0.000 -10.285) 10.285 1.221 ( 0.000 0.000 5.903) 5.903 1.259 ( 0.000 0.000 12.604) 12.604 1.448 ( 0.000 0.000 -0.970) 0.970 1.475 ( 0.000 0.000 5.489) 5.489 1.492 ( 0.000 0.000 -1.047) 1.047 1.514 ( 0.000 0.000 1.048) 1.048 1.537 ( 0.000 0.000 -2.205) 2.205 1.596 ( 0.000 0.000 -0.496) 0.496 1.654 ( 0.000 0.000 0.318) 0.318 1.675 ( 0.000 0.000 -2.928) 2.928 1.740 ( 0.000 0.000 -3.424) 3.424 1.744 ( 0.000 0.000 3.841) 3.841 1.748 ( 0.000 0.000 1.426) 1.426 1.800 ( 0.000 0.000 2.578) 2.578 1.820 ( 0.000 0.000 1.136) 1.136 1.824 ( 0.000 0.000 5.911) 5.911 1.863 ( 0.000 0.000 -0.911) 0.911 1.869 ( 0.000 0.000 3.396) 3.396 1.933 ( 0.000 0.000 -1.317) 1.317 1.971 ( 0.000 0.000 5.701) 5.701 2.017 ( 0.000 0.000 1.018) 1.018 2.075 ( 0.000 0.000 -0.903) 0.903 2.098 ( 0.000 0.000 -4.854) 4.854 2.110 ( 0.000 0.000 4.900) 4.900 2.124 ( 0.000 0.000 3.017) 3.017 2.162 ( 0.000 0.000 0.590) 0.590 2.173 ( 0.000 0.000 5.083) 5.083 2.260 ( 0.000 0.000 -0.938) 0.938 2.262 ( 0.000 0.000 5.544) 5.544 2.310 ( 0.000 0.000 4.281) 4.281 2.311 ( 0.000 0.000 1.549) 1.549 2.396 ( 0.000 0.000 0.645) 0.645 2.412 ( 0.000 0.000 -0.747) 0.747 2.418 ( 0.000 0.000 -4.782) 4.782 2.441 ( 0.000 0.000 -2.589) 2.589 2.509 ( 0.000 0.000 4.141) 4.141 2.518 ( 0.000 0.000 -4.797) 4.797 2.556 ( 0.000 0.000 2.049) 2.049 2.583 ( 0.000 0.000 0.079) 0.079 2.591 ( 0.000 0.000 0.359) 0.359 2.618 ( 0.000 0.000 -3.845) 3.845 2.709 ( 0.000 0.000 -1.687) 1.687 2.745 ( 0.000 0.000 -3.056) 3.056 2.766 ( 0.000 0.000 -4.911) 4.911 2.791 ( 0.000 0.000 -4.291) 4.291 2.828 ( 0.000 0.000 -2.856) 2.856 2.848 ( 0.000 0.000 3.171) 3.171 2.865 ( 0.000 0.000 -2.152) 2.152 2.899 ( 0.000 0.000 6.739) 6.739 2.945 ( 0.000 0.000 -0.509) 0.509 2.967 ( 0.000 0.000 3.015) 3.015 2.973 ( 0.000 0.000 6.452) 6.452 2.995 ( 0.000 0.000 1.003) 1.003 3.005 ( 0.000 0.000 2.860) 2.860 3.066 ( 0.000 0.000 1.589) 1.589 3.081 ( 0.000 0.000 0.333) 0.333 3.120 ( 0.000 0.000 3.741) 3.741 3.142 ( 0.000 0.000 -7.496) 7.496 3.196 ( 0.000 0.000 3.056) 3.056 3.256 ( 0.000 0.000 3.983) 3.983 3.290 ( 0.000 0.000 7.318) 7.318 3.352 ( 0.000 0.000 -7.261) 7.261 3.458 ( 0.000 0.000 -8.379) 8.379 3.461 ( 0.000 0.000 -7.423) 7.423 3.497 ( 0.000 0.000 -4.437) 4.437 3.581 ( 0.000 0.000 -5.899) 5.899 3.635 ( 0.000 0.000 -4.409) 4.409 3.690 ( 0.000 0.000 -6.802) 6.802 3.703 ( 0.000 0.000 4.953) 4.953 3.763 ( 0.000 0.000 -7.491) 7.491 3.763 ( 0.000 0.000 -11.413) 11.413 3.787 ( 0.000 0.000 1.162) 1.162 3.829 ( 0.000 0.000 2.626) 2.626 3.882 ( 0.000 0.000 0.384) 0.384 3.890 ( 0.000 0.000 3.023) 3.023 3.911 ( 0.000 0.000 3.306) 3.306 3.942 ( 0.000 0.000 -1.082) 1.082 3.957 ( 0.000 0.000 -10.306) 10.306 4.009 ( 0.000 0.000 -2.092) 2.092 4.019 ( 0.000 0.000 2.658) 2.658 4.061 ( 0.000 0.000 -4.164) 4.164 4.149 ( 0.000 0.000 -1.737) 1.737 4.152 ( 0.000 0.000 -4.899) 4.899 4.179 ( 0.000 0.000 -4.354) 4.354 4.183 ( 0.000 0.000 5.658) 5.658 4.198 ( 0.000 0.000 -1.590) 1.590 4.218 ( 0.000 0.000 -2.884) 2.884 4.235 ( 0.000 0.000 1.612) 1.612 4.258 ( 0.000 0.000 -3.672) 3.672 4.336 ( 0.000 0.000 -4.966) 4.966 4.362 ( 0.000 0.000 -5.142) 5.142 4.413 ( 0.000 0.000 -4.136) 4.136 4.419 ( 0.000 0.000 -0.099) 0.099 4.460 ( 0.000 0.000 3.632) 3.632 4.475 ( 0.000 0.000 6.730) 6.730 4.500 ( 0.000 0.000 -1.122) 1.122 4.521 ( 0.000 0.000 2.130) 2.130 4.525 ( 0.000 0.000 4.451) 4.451 4.533 ( 0.000 0.000 2.910) 2.910 4.613 ( 0.000 0.000 0.124) 0.124 4.647 ( 0.000 0.000 -2.362) 2.362 4.654 ( 0.000 0.000 3.106) 3.106 4.679 ( 0.000 0.000 -2.002) 2.002 4.792 ( 0.000 0.000 3.013) 3.013 4.819 ( 0.000 0.000 -1.179) 1.179 4.826 ( 0.000 0.000 -1.036) 1.036 4.843 ( 0.000 0.000 -2.268) 2.268 4.914 ( 0.000 0.000 -0.845) 0.845 4.942 ( 0.000 0.000 0.078) 0.078 4.963 ( 0.000 0.000 -1.577) 1.577 4.997 ( 0.000 0.000 -2.225) 2.225 5.098 ( 0.000 0.000 8.376) 8.376 5.122 ( 0.000 0.000 5.002) 5.002 5.162 ( 0.000 0.000 2.702) 2.702 5.276 ( 0.000 0.000 -5.112) 5.112 5.278 ( 0.000 0.000 -0.431) 0.431 5.292 ( 0.000 0.000 0.369) 0.369 5.327 ( 0.000 0.000 6.390) 6.390 5.422 ( 0.000 0.000 6.894) 6.894 5.484 ( 0.000 0.000 -0.381) 0.381 5.502 ( 0.000 0.000 -0.644) 0.644 5.597 ( 0.000 0.000 2.808) 2.808 5.612 ( 0.000 0.000 1.380) 1.380 5.641 ( 0.000 0.000 -0.064) 0.064 5.651 ( 0.000 0.000 1.084) 1.084 5.679 ( 0.000 0.000 1.314) 1.314 5.685 ( 0.000 0.000 -0.855) 0.855 5.736 ( 0.000 0.000 2.008) 2.008 5.781 ( 0.000 0.000 0.197) 0.197 5.796 ( 0.000 0.000 -1.868) 1.868 5.815 ( 0.000 0.000 1.643) 1.643 5.858 ( 0.000 0.000 -0.820) 0.820 5.953 ( 0.000 0.000 4.647) 4.647 5.997 ( 0.000 0.000 1.573) 1.573 6.026 ( 0.000 0.000 -3.121) 3.121 6.057 ( 0.000 0.000 -2.907) 2.907 6.069 ( 0.000 0.000 -1.046) 1.046 6.105 ( 0.000 0.000 1.306) 1.306 6.147 ( 0.000 0.000 -1.944) 1.944 6.154 ( 0.000 0.000 0.112) 0.112 6.162 ( 0.000 0.000 0.476) 0.476 6.252 ( 0.000 0.000 1.907) 1.907 6.291 ( 0.000 0.000 0.691) 0.691 6.359 ( 0.000 0.000 -2.512) 2.512 6.371 ( 0.000 0.000 -2.777) 2.777 6.440 ( 0.000 0.000 0.133) 0.133 6.469 ( 0.000 0.000 -0.632) 0.632 6.501 ( 0.000 0.000 3.420) 3.420 6.532 ( 0.000 0.000 1.404) 1.404 6.556 ( 0.000 0.000 -0.220) 0.220 6.565 ( 0.000 0.000 0.088) 0.088 6.566 ( 0.000 0.000 0.039) 0.039 6.582 ( 0.000 0.000 1.687) 1.687 6.587 ( 0.000 0.000 -0.020) 0.020 6.592 ( 0.000 0.000 -0.323) 0.323 6.622 ( 0.000 0.000 -0.772) 0.772 6.667 ( 0.000 0.000 0.458) 0.458 6.683 ( 0.000 0.000 -0.656) 0.656 6.739 ( 0.000 0.000 1.854) 1.854 6.755 ( 0.000 0.000 0.365) 0.365 6.811 ( 0.000 0.000 -5.384) 5.384 8.291 ( 0.000 0.000 0.024) 0.024 8.309 ( 0.000 0.000 -0.720) 0.720 8.341 ( 0.000 0.000 0.534) 0.534 8.389 ( 0.000 0.000 -0.768) 0.768 8.405 ( 0.000 0.000 -0.113) 0.113 8.434 ( 0.000 0.000 -0.325) 0.325 8.456 ( 0.000 0.000 -2.105) 2.105 8.472 ( 0.000 0.000 -1.261) 1.261 8.520 ( 0.000 0.000 3.080) 3.080 8.576 ( 0.000 0.000 0.912) 0.912 8.640 ( 0.000 0.000 -1.543) 1.543 8.648 ( 0.000 0.000 -3.314) 3.314 8.737 ( 0.000 0.000 -2.427) 2.427 8.750 ( 0.000 0.000 -2.790) 2.790 8.761 ( 0.000 0.000 0.691) 0.691 8.827 ( 0.000 0.000 -0.976) 0.976 8.937 ( 0.000 0.000 4.886) 4.886 9.096 ( 0.000 0.000 0.348) 0.348 9.112 ( 0.000 0.000 1.089) 1.089 9.195 ( 0.000 0.000 -5.288) 5.288 9.417 ( 0.000 0.000 5.145) 5.145 9.461 ( 0.000 0.000 3.119) 3.119 9.500 ( 0.000 0.000 3.772) 3.772 9.558 ( 0.000 0.000 -1.865) 1.865 9.680 ( 0.000 0.000 -3.070) 3.070 9.701 ( 0.000 0.000 2.147) 2.147 9.708 ( 0.000 0.000 3.585) 3.585 9.786 ( 0.000 0.000 -10.193) 10.193 9.805 ( 0.000 0.000 4.416) 4.416 10.004 ( 0.000 0.000 -3.115) 3.115 10.112 ( 0.000 0.000 -1.953) 1.953 10.131 ( 0.000 0.000 -2.242) 2.242 10.371 ( 0.000 0.000 4.755) 4.755 10.457 ( 0.000 0.000 5.120) 5.120 10.499 ( 0.000 0.000 0.827) 0.827 10.569 ( 0.000 0.000 9.355) 9.355 10.657 ( 0.000 0.000 -6.689) 6.689 10.729 ( 0.000 0.000 3.402) 3.402 10.810 ( 0.000 0.000 -0.789) 0.789 10.925 ( 0.000 0.000 -5.243) 5.243 13.888 ( 0.000 0.000 1.847) 1.847 13.915 ( 0.000 0.000 0.117) 0.117 14.028 ( 0.000 0.000 0.491) 0.491 14.034 ( 0.000 0.000 0.093) 0.093 14.150 ( 0.000 0.000 -0.187) 0.187 14.212 ( 0.000 0.000 1.445) 1.445 14.217 ( 0.000 0.000 -3.660) 3.660 14.384 ( 0.000 0.000 -6.586) 6.586 14.569 ( 0.000 0.000 1.645) 1.645 14.585 ( 0.000 0.000 1.067) 1.067 14.588 ( 0.000 0.000 0.268) 0.268 14.589 ( 0.000 0.000 1.548) 1.548 14.743 ( 0.000 0.000 1.440) 1.440 14.748 ( 0.000 0.000 4.355) 4.355 14.823 ( 0.000 0.000 3.058) 3.058 14.838 ( 0.000 0.000 -1.783) 1.783 14.842 ( 0.000 0.000 -0.886) 0.886 14.858 ( 0.000 0.000 3.129) 3.129 15.104 ( 0.000 0.000 -5.465) 5.465 15.180 ( 0.000 0.000 -7.732) 7.732 15.726 ( 0.000 0.000 0.838) 0.838 15.741 ( 0.000 0.000 -0.403) 0.403 15.791 ( 0.000 0.000 -1.471) 1.471 15.828 ( 0.000 0.000 -3.437) 3.437 16.472 ( 0.000 0.000 -0.549) 0.549 16.490 ( 0.000 0.000 -1.060) 1.060 16.492 ( 0.000 0.000 -1.251) 1.251 16.507 ( 0.000 0.000 -2.595) 2.595 16.585 ( 0.000 0.000 2.906) 2.906 16.588 ( 0.000 0.000 2.084) 2.084 16.601 ( 0.000 0.000 1.667) 1.667 16.643 ( 0.000 0.000 1.408) 1.408 ======================= Grid point 22 (10/24) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 5.428 0.000 16.448) 17.320 0.700 ( 15.090 0.000 14.971) 21.257 0.929 ( 5.568 0.000 27.149) 27.714 1.042 ( -1.322 0.000 4.743) 4.924 1.084 ( 0.180 0.000 11.395) 11.396 1.182 ( -2.032 0.000 -3.307) 3.882 1.228 ( 0.321 0.000 -5.914) 5.923 1.255 ( 4.505 0.000 -8.091) 9.261 1.306 ( 7.514 0.000 3.983) 8.504 1.384 ( -5.330 0.000 -0.342) 5.340 1.437 ( -0.394 0.000 4.677) 4.693 1.484 ( -0.351 0.000 1.738) 1.773 1.528 ( -1.294 0.000 0.358) 1.343 1.537 ( -0.360 0.000 0.032) 0.362 1.551 ( -0.132 0.000 1.125) 1.132 1.645 ( -2.248 0.000 0.813) 2.391 1.689 ( 0.819 0.000 -0.634) 1.036 1.700 ( -3.224 0.000 4.910) 5.874 1.716 ( -2.859 0.000 -0.484) 2.900 1.748 ( 0.658 0.000 1.910) 2.020 1.777 ( -0.329 0.000 4.242) 4.255 1.791 ( -1.979 0.000 4.953) 5.334 1.831 ( -1.213 0.000 0.276) 1.244 1.852 ( 0.901 0.000 1.132) 1.447 1.911 ( 1.325 0.000 -1.232) 1.809 1.960 ( -0.762 0.000 -0.115) 0.771 1.987 ( 0.453 0.000 0.802) 0.921 1.993 ( 0.356 0.000 4.636) 4.649 2.046 ( -1.952 0.000 -3.327) 3.857 2.082 ( -2.710 0.000 4.038) 4.863 2.093 ( 0.609 0.000 -1.949) 2.042 2.134 ( -0.033 0.000 1.864) 1.864 2.154 ( -0.218 0.000 4.104) 4.109 2.181 ( 0.014 0.000 5.539) 5.539 2.234 ( -2.375 0.000 0.459) 2.419 2.277 ( -1.229 0.000 4.230) 4.405 2.286 ( -0.509 0.000 -1.831) 1.901 2.322 ( -1.895 0.000 3.781) 4.229 2.335 ( 3.108 0.000 5.221) 6.076 2.390 ( -1.936 0.000 -4.373) 4.782 2.414 ( -0.362 0.000 1.374) 1.421 2.453 ( 0.164 0.000 -3.466) 3.470 2.488 ( 1.014 0.000 -0.916) 1.366 2.528 ( -6.457 0.000 -6.225) 8.969 2.536 ( 2.627 0.000 -1.195) 2.886 2.554 ( -0.934 0.000 -1.019) 1.382 2.610 ( 0.933 0.000 1.313) 1.611 2.612 ( 1.063 0.000 -4.540) 4.663 2.665 ( -4.345 0.000 0.296) 4.355 2.731 ( 1.150 0.000 -1.853) 2.181 2.778 ( 1.715 0.000 -2.458) 2.997 2.802 ( -3.022 0.000 -2.055) 3.654 2.815 ( -1.004 0.000 1.174) 1.545 2.857 ( 1.683 0.000 -5.223) 5.488 2.895 ( 2.879 0.000 0.329) 2.898 2.905 ( -0.123 0.000 7.489) 7.490 2.963 ( -1.109 0.000 -5.508) 5.619 2.996 ( 1.846 0.000 1.122) 2.160 3.001 ( 0.851 0.000 2.578) 2.715 3.057 ( 3.507 0.000 1.795) 3.939 3.084 ( 5.385 0.000 4.992) 7.343 3.088 ( 5.866 0.000 3.724) 6.948 3.139 ( 0.067 0.000 2.302) 2.303 3.153 ( 5.561 0.000 -0.207) 5.565 3.178 ( 2.274 0.000 -0.600) 2.352 3.267 ( 4.931 0.000 2.280) 5.432 3.272 ( 2.036 0.000 4.947) 5.350 3.304 ( 3.132 0.000 -1.273) 3.380 3.380 ( 1.353 0.000 -6.752) 6.887 3.433 ( 0.405 0.000 -4.183) 4.203 3.498 ( 1.018 0.000 -3.662) 3.801 3.539 ( -0.925 0.000 -6.361) 6.428 3.568 ( 4.935 0.000 -5.768) 7.591 3.594 ( -2.824 0.000 -1.839) 3.371 3.671 ( -2.126 0.000 -4.221) 4.726 3.718 ( -2.748 0.000 -0.427) 2.781 3.740 ( 1.442 0.000 3.804) 4.068 3.770 ( 0.536 0.000 -7.174) 7.194 3.784 ( 1.962 0.000 -6.456) 6.747 3.836 ( -0.120 0.000 -1.317) 1.323 3.858 ( -1.783 0.000 0.496) 1.851 3.893 ( -1.125 0.000 1.846) 2.162 3.903 ( 0.094 0.000 -0.681) 0.687 3.922 ( -1.863 0.000 1.597) 2.454 3.949 ( 0.901 0.000 -7.375) 7.430 3.989 ( 0.172 0.000 4.418) 4.422 4.071 ( 1.514 0.000 -6.820) 6.986 4.080 ( -0.502 0.000 -1.487) 1.570 4.086 ( -2.366 0.000 -2.929) 3.765 4.141 ( -3.556 0.000 1.559) 3.883 4.160 ( 0.321 0.000 -2.892) 2.909 4.164 ( -3.017 0.000 1.028) 3.187 4.168 ( 0.139 0.000 3.068) 3.071 4.221 ( 2.299 0.000 1.334) 2.658 4.246 ( 0.399 0.000 -1.713) 1.759 4.251 ( -1.088 0.000 -2.784) 2.989 4.342 ( -2.651 0.000 -2.277) 3.495 4.355 ( -4.420 0.000 1.446) 4.651 4.371 ( 2.287 0.000 -4.700) 5.227 4.436 ( 0.178 0.000 1.827) 1.836 4.441 ( -0.420 0.000 1.711) 1.762 4.446 ( -2.355 0.000 3.476) 4.199 4.491 ( 1.061 0.000 0.292) 1.100 4.503 ( -1.882 0.000 2.387) 3.040 4.524 ( -1.289 0.000 2.785) 3.069 4.554 ( 3.132 0.000 -1.861) 3.643 4.614 ( -1.242 0.000 -3.239) 3.469 4.620 ( -2.746 0.000 0.040) 2.746 4.658 ( 1.238 0.000 -0.957) 1.564 4.694 ( 0.210 0.000 -1.369) 1.385 4.744 ( -2.848 0.000 1.855) 3.399 4.771 ( -2.506 0.000 -1.626) 2.987 4.782 ( -3.638 0.000 0.924) 3.754 4.899 ( -1.234 0.000 -1.859) 2.231 4.917 ( -2.438 0.000 0.058) 2.439 4.940 ( 0.312 0.000 -2.021) 2.044 4.983 ( 0.400 0.000 -0.250) 0.471 5.012 ( 5.150 0.000 0.723) 5.200 5.069 ( -3.071 0.000 4.024) 5.062 5.106 ( 0.209 0.000 5.051) 5.055 5.161 ( -2.282 0.000 1.553) 2.760 5.203 ( -4.148 0.000 2.385) 4.785 5.265 ( -0.691 0.000 0.517) 0.863 5.297 ( 1.254 0.000 -3.833) 4.033 5.362 ( 1.945 0.000 3.963) 4.415 5.419 ( -0.329 0.000 5.622) 5.631 5.474 ( -0.433 0.000 -0.956) 1.050 5.486 ( -2.103 0.000 0.231) 2.116 5.564 ( -2.594 0.000 2.435) 3.558 5.602 ( -2.612 0.000 -2.585) 3.675 5.634 ( 1.693 0.000 -0.354) 1.730 5.667 ( -5.209 0.000 1.144) 5.333 5.703 ( -4.322 0.000 7.705) 8.835 5.705 ( 3.931 0.000 0.230) 3.938 5.733 ( 2.738 0.000 -0.549) 2.793 5.769 ( 1.720 0.000 2.133) 2.740 5.786 ( -0.156 0.000 -0.691) 0.709 5.793 ( -2.107 0.000 1.255) 2.452 5.863 ( 3.085 0.000 1.537) 3.447 5.867 ( 0.054 0.000 0.451) 0.454 5.913 ( -1.805 0.000 3.121) 3.605 6.027 ( 1.226 0.000 2.268) 2.578 6.027 ( -0.563 0.000 -1.617) 1.712 6.046 ( -2.104 0.000 -1.143) 2.394 6.101 ( -0.448 0.000 -2.122) 2.169 6.127 ( -0.325 0.000 0.593) 0.677 6.159 ( 0.977 0.000 -0.213) 1.000 6.234 ( -1.469 0.000 0.434) 1.532 6.248 ( 1.111 0.000 -2.276) 2.533 6.290 ( -0.081 0.000 1.737) 1.739 6.340 ( -1.566 0.000 -0.481) 1.638 6.345 ( -2.159 0.000 -2.655) 3.422 6.439 ( 1.434 0.000 0.554) 1.538 6.452 ( -1.374 0.000 -0.414) 1.435 6.500 ( -0.733 0.000 3.449) 3.526 6.530 ( -2.540 0.000 0.062) 2.540 6.560 ( 0.014 0.000 -0.639) 0.639 6.569 ( -0.700 0.000 1.005) 1.225 6.584 ( 1.552 0.000 -1.475) 2.141 6.593 ( 0.953 0.000 0.894) 1.307 6.596 ( -0.595 0.000 0.303) 0.668 6.604 ( 0.274 0.000 1.573) 1.597 6.638 ( 2.439 0.000 -4.424) 5.052 6.683 ( -2.027 0.000 1.392) 2.459 6.705 ( 0.565 0.000 0.538) 0.780 6.712 ( 0.355 0.000 -1.331) 1.377 6.725 ( -0.251 0.000 -0.777) 0.816 6.846 ( -0.879 0.000 -6.723) 6.780 8.328 ( 1.632 0.000 0.727) 1.786 8.367 ( 3.346 0.000 0.702) 3.418 8.374 ( 5.568 0.000 -1.059) 5.668 8.415 ( 2.038 0.000 -1.215) 2.373 8.428 ( 2.021 0.000 -0.305) 2.044 8.458 ( 0.585 0.000 -2.051) 2.133 8.472 ( 2.746 0.000 0.425) 2.779 8.508 ( 3.291 0.000 0.032) 3.291 8.527 ( 0.042 0.000 3.435) 3.435 8.556 ( -0.734 0.000 0.855) 1.127 8.629 ( 0.143 0.000 0.173) 0.224 8.701 ( 0.130 0.000 -2.796) 2.799 8.766 ( 2.890 0.000 -1.301) 3.169 8.767 ( 5.229 0.000 -1.556) 5.456 8.816 ( 2.332 0.000 0.960) 2.522 8.880 ( 3.452 0.000 -1.813) 3.899 8.925 ( 0.890 0.000 4.306) 4.397 9.085 ( -1.247 0.000 0.896) 1.535 9.124 ( 2.578 0.000 0.471) 2.621 9.239 ( 3.672 0.000 -3.526) 5.091 9.363 ( 1.241 0.000 2.195) 2.522 9.386 ( -1.221 0.000 1.095) 1.640 9.502 ( -0.241 0.000 2.738) 2.749 9.625 ( 2.940 0.000 -0.040) 2.940 9.696 ( 1.691 0.000 -1.723) 2.414 9.706 ( 0.610 0.000 1.977) 2.069 9.728 ( 1.736 0.000 2.570) 3.101 9.804 ( 0.251 0.000 4.493) 4.500 9.902 ( -0.308 0.000 -3.953) 3.965 10.010 ( 0.613 0.000 -2.912) 2.976 10.074 ( -3.471 0.000 -1.052) 3.627 10.130 ( -0.055 0.000 -2.425) 2.425 10.337 ( -3.035 0.000 4.275) 5.242 10.392 ( -5.184 0.000 4.143) 6.636 10.455 ( -3.888 0.000 0.721) 3.954 10.493 ( -8.346 0.000 4.324) 9.400 10.652 ( -6.992 0.000 2.927) 7.580 10.701 ( -2.087 0.000 -8.271) 8.531 10.794 ( -1.472 0.000 -8.919) 9.040 10.797 ( -10.862 0.000 -4.310) 11.686 13.895 ( 0.691 0.000 2.210) 2.315 13.941 ( 2.362 0.000 -0.035) 2.363 13.977 ( -2.616 0.000 5.299) 5.910 14.039 ( 0.986 0.000 0.176) 1.001 14.141 ( -0.871 0.000 0.249) 0.906 14.195 ( -1.924 0.000 0.826) 2.094 14.210 ( -0.670 0.000 -3.110) 3.182 14.380 ( -0.752 0.000 -7.171) 7.210 14.580 ( 0.263 0.000 1.241) 1.268 14.583 ( 1.451 0.000 1.179) 1.870 14.601 ( -1.734 0.000 2.426) 2.981 14.607 ( 0.965 0.000 0.839) 1.279 14.627 ( -0.449 0.000 2.265) 2.310 14.709 ( -2.092 0.000 1.684) 2.685 14.738 ( -5.047 0.000 3.037) 5.891 14.820 ( -1.122 0.000 -0.126) 1.129 14.877 ( 1.728 0.000 1.802) 2.497 14.889 ( 1.276 0.000 2.304) 2.634 15.101 ( -1.432 0.000 -4.429) 4.655 15.158 ( -3.633 0.000 -5.412) 6.519 15.559 ( -11.986 0.000 1.529) 12.084 15.656 ( -11.275 0.000 -2.308) 11.509 15.666 ( -9.090 0.000 -2.221) 9.358 15.721 ( -11.582 0.000 -6.641) 13.350 16.472 ( 0.492 0.000 0.086) 0.500 16.504 ( 0.532 0.000 -1.044) 1.172 16.506 ( 1.403 0.000 -1.277) 1.898 16.514 ( 0.420 0.000 -1.921) 1.966 16.593 ( 0.760 0.000 2.522) 2.634 16.613 ( 1.825 0.000 1.133) 2.148 16.613 ( 0.862 0.000 1.505) 1.735 16.646 ( 0.498 0.000 1.057) 1.168 ======================= Grid point 23 (11/24) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 2.418 0.000 13.191) 13.411 0.913 ( 5.138 0.000 17.640) 18.373 1.019 ( -5.942 0.000 4.506) 7.457 1.085 ( -3.857 0.000 -2.384) 4.534 1.101 ( 4.587 0.000 4.776) 6.622 1.142 ( 12.079 0.000 5.131) 13.124 1.264 ( 0.985 0.000 -10.984) 11.028 1.290 ( 1.862 0.000 0.880) 2.059 1.375 ( -0.682 0.000 1.833) 1.956 1.391 ( 3.930 0.000 -3.425) 5.213 1.444 ( -1.887 0.000 -1.786) 2.598 1.445 ( -4.318 0.000 -0.435) 4.340 1.501 ( -3.352 0.000 2.687) 4.296 1.525 ( 6.076 0.000 2.703) 6.650 1.613 ( -3.905 0.000 0.646) 3.958 1.623 ( -3.905 0.000 2.828) 4.821 1.643 ( 2.035 0.000 2.964) 3.595 1.643 ( 0.226 0.000 1.585) 1.601 1.734 ( 6.002 0.000 2.845) 6.642 1.743 ( -1.951 0.000 0.230) 1.965 1.750 ( -0.876 0.000 4.692) 4.773 1.788 ( 1.028 0.000 4.352) 4.472 1.842 ( 1.758 0.000 1.565) 2.354 1.856 ( 0.897 0.000 -0.527) 1.041 1.896 ( -4.478 0.000 0.384) 4.494 1.922 ( -5.051 0.000 8.169) 9.605 1.922 ( -3.421 0.000 -0.322) 3.436 1.950 ( 0.274 0.000 1.528) 1.553 2.044 ( 0.646 0.000 -4.218) 4.267 2.051 ( 0.089 0.000 -1.389) 1.392 2.087 ( -5.473 0.000 3.712) 6.613 2.111 ( -0.780 0.000 -2.563) 2.679 2.155 ( -1.411 0.000 0.138) 1.418 2.177 ( 1.179 0.000 -2.071) 2.383 2.209 ( -0.722 0.000 0.833) 1.102 2.213 ( 1.235 0.000 -0.786) 1.463 2.283 ( 1.013 0.000 4.872) 4.976 2.331 ( -5.236 0.000 -2.236) 5.693 2.337 ( -2.844 0.000 -1.207) 3.089 2.383 ( 2.050 0.000 0.588) 2.133 2.418 ( -1.446 0.000 4.119) 4.366 2.444 ( 1.410 0.000 -3.557) 3.826 2.495 ( 8.504 0.000 3.892) 9.352 2.504 ( 2.174 0.000 -0.981) 2.385 2.536 ( -1.512 0.000 -5.310) 5.521 2.555 ( -4.245 0.000 -5.536) 6.976 2.603 ( 2.216 0.000 3.407) 4.064 2.678 ( 1.885 0.000 4.086) 4.500 2.681 ( 2.725 0.000 -1.805) 3.269 2.721 ( -4.252 0.000 -2.806) 5.094 2.740 ( -0.207 0.000 -4.837) 4.841 2.801 ( -0.002 0.000 6.261) 6.261 2.809 ( -2.997 0.000 -6.174) 6.863 2.828 ( 1.628 0.000 2.401) 2.900 2.879 ( -3.487 0.000 -0.950) 3.614 2.904 ( -1.175 0.000 2.541) 2.800 2.971 ( -2.649 0.000 -1.865) 3.240 3.017 ( 0.097 0.000 1.748) 1.751 3.046 ( 8.333 0.000 2.675) 8.752 3.091 ( -2.275 0.000 3.122) 3.863 3.118 ( 0.596 0.000 3.609) 3.658 3.190 ( 4.884 0.000 2.132) 5.329 3.221 ( 3.673 0.000 -0.399) 3.695 3.286 ( 3.562 0.000 -3.042) 4.684 3.292 ( 9.935 0.000 1.968) 10.129 3.308 ( 4.374 0.000 -0.284) 4.383 3.373 ( 0.990 0.000 0.199) 1.010 3.401 ( 2.104 0.000 -3.875) 4.410 3.415 ( 5.708 0.000 -0.872) 5.775 3.461 ( 2.983 0.000 -0.843) 3.100 3.528 ( 3.012 0.000 -0.105) 3.014 3.551 ( -2.061 0.000 -1.303) 2.438 3.553 ( 0.620 0.000 0.080) 0.625 3.629 ( 2.121 0.000 -0.411) 2.160 3.655 ( 0.835 0.000 -2.576) 2.708 3.699 ( 1.157 0.000 -1.014) 1.539 3.744 ( -2.097 0.000 -2.278) 3.096 3.768 ( 0.402 0.000 -0.631) 0.748 3.788 ( -1.341 0.000 -4.923) 5.102 3.824 ( -1.495 0.000 3.737) 4.025 3.890 ( 1.719 0.000 -1.104) 2.043 3.898 ( 1.463 0.000 1.330) 1.977 3.910 ( 1.760 0.000 -4.364) 4.706 3.924 ( 0.458 0.000 0.201) 0.501 3.951 ( -0.969 0.000 -3.853) 3.973 3.972 ( -0.829 0.000 0.940) 1.253 4.011 ( 0.191 0.000 -3.857) 3.862 4.066 ( -1.683 0.000 -0.187) 1.693 4.074 ( -2.137 0.000 1.060) 2.386 4.089 ( 1.293 0.000 2.419) 2.743 4.129 ( -1.130 0.000 2.009) 2.305 4.188 ( 0.454 0.000 3.472) 3.501 4.199 ( 3.013 0.000 0.748) 3.105 4.218 ( -2.319 0.000 -1.286) 2.652 4.234 ( -1.974 0.000 0.769) 2.118 4.248 ( -0.209 0.000 2.192) 2.202 4.292 ( -1.066 0.000 -1.202) 1.607 4.298 ( -1.065 0.000 1.621) 1.939 4.349 ( -4.124 0.000 6.850) 7.995 4.398 ( -3.670 0.000 -2.107) 4.231 4.420 ( 0.756 0.000 -1.496) 1.676 4.456 ( 2.424 0.000 -2.659) 3.598 4.490 ( -0.326 0.000 0.142) 0.356 4.521 ( -3.018 0.000 0.530) 3.064 4.525 ( 2.511 0.000 -1.634) 2.996 4.550 ( 1.092 0.000 -1.072) 1.530 4.562 ( -2.855 0.000 -1.328) 3.149 4.606 ( 0.365 0.000 -4.027) 4.044 4.661 ( -2.213 0.000 0.912) 2.393 4.678 ( -1.746 0.000 -0.652) 1.864 4.699 ( -1.699 0.000 -0.891) 1.919 4.720 ( 1.011 0.000 -0.788) 1.282 4.749 ( 0.435 0.000 0.353) 0.560 4.811 ( -4.937 0.000 -2.515) 5.541 4.837 ( -4.440 0.000 1.230) 4.607 4.871 ( -4.864 0.000 -6.511) 8.127 4.956 ( -5.666 0.000 2.053) 6.027 4.998 ( -5.592 0.000 2.976) 6.334 5.013 ( -4.441 0.000 3.236) 5.495 5.041 ( -4.062 0.000 1.068) 4.200 5.207 ( 3.205 0.000 -2.946) 4.353 5.210 ( 6.285 0.000 -1.438) 6.447 5.269 ( 0.737 0.000 2.237) 2.355 5.306 ( -0.351 0.000 -1.323) 1.369 5.392 ( -4.823 0.000 1.549) 5.066 5.395 ( 0.267 0.000 4.007) 4.016 5.421 ( 0.388 0.000 2.013) 2.050 5.469 ( -4.701 0.000 2.127) 5.160 5.494 ( 0.701 0.000 0.097) 0.708 5.562 ( 0.086 0.000 -4.078) 4.079 5.608 ( 3.226 0.000 1.949) 3.769 5.669 ( 1.451 0.000 -0.843) 1.678 5.691 ( 0.034 0.000 -0.124) 0.128 5.764 ( 0.661 0.000 0.731) 0.985 5.779 ( 0.141 0.000 0.204) 0.248 5.796 ( 1.042 0.000 -0.801) 1.314 5.815 ( 3.274 0.000 -0.723) 3.353 5.829 ( 2.736 0.000 -0.970) 2.903 5.831 ( -1.447 0.000 3.921) 4.180 5.919 ( 1.458 0.000 0.218) 1.474 5.934 ( 3.099 0.000 -0.171) 3.103 5.978 ( -3.458 0.000 -0.842) 3.559 6.016 ( -2.531 0.000 1.717) 3.059 6.029 ( -0.102 0.000 -2.689) 2.691 6.077 ( -1.534 0.000 -3.518) 3.838 6.101 ( -1.747 0.000 1.693) 2.432 6.171 ( -1.366 0.000 -0.048) 1.367 6.211 ( -3.872 0.000 -1.594) 4.187 6.212 ( 0.568 0.000 -0.585) 0.815 6.277 ( -1.169 0.000 -0.193) 1.185 6.295 ( -2.056 0.000 -2.330) 3.107 6.311 ( -1.734 0.000 -2.231) 2.826 6.419 ( -1.669 0.000 0.135) 1.675 6.454 ( -3.139 0.000 4.004) 5.088 6.489 ( 2.736 0.000 -1.740) 3.242 6.496 ( -0.743 0.000 1.067) 1.300 6.543 ( -2.791 0.000 2.879) 4.010 6.556 ( 0.008 0.000 -0.809) 0.809 6.571 ( -0.308 0.000 3.067) 3.082 6.577 ( -0.839 0.000 -1.266) 1.518 6.596 ( -1.303 0.000 2.848) 3.132 6.630 ( 1.660 0.000 -1.121) 2.003 6.664 ( 0.031 0.000 -2.227) 2.228 6.684 ( 2.552 0.000 -0.629) 2.628 6.697 ( 0.366 0.000 -2.118) 2.150 6.737 ( 1.263 0.000 -0.149) 1.271 6.740 ( -0.589 0.000 -0.855) 1.039 6.787 ( -2.513 0.000 -3.739) 4.505 8.351 ( 1.097 0.000 1.717) 2.038 8.445 ( 1.032 0.000 -2.005) 2.255 8.448 ( 3.007 0.000 1.159) 3.222 8.466 ( 0.016 0.000 1.941) 1.941 8.501 ( 4.177 0.000 -2.514) 4.876 8.510 ( 4.406 0.000 0.087) 4.407 8.527 ( 1.547 0.000 2.335) 2.801 8.545 ( -0.062 0.000 0.517) 0.521 8.549 ( 4.300 0.000 -0.037) 4.300 8.616 ( 6.573 0.000 0.892) 6.633 8.648 ( 1.054 0.000 1.537) 1.864 8.681 ( -0.946 0.000 -1.397) 1.687 8.805 ( -0.964 0.000 1.678) 1.936 8.840 ( -1.097 0.000 0.544) 1.224 8.842 ( 2.311 0.000 4.602) 5.150 8.988 ( 8.608 0.000 -2.597) 8.991 9.033 ( 8.169 0.000 0.629) 8.193 9.122 ( 3.722 0.000 0.447) 3.749 9.193 ( 3.586 0.000 1.891) 4.054 9.343 ( -2.828 0.000 1.122) 3.042 9.351 ( 6.225 0.000 -1.842) 6.492 9.449 ( 0.231 0.000 -1.032) 1.057 9.516 ( 6.148 0.000 1.104) 6.247 9.663 ( 1.387 0.000 -2.860) 3.178 9.716 ( -1.764 0.000 0.554) 1.849 9.726 ( 0.211 0.000 0.379) 0.434 9.744 ( -0.131 0.000 0.353) 0.377 9.833 ( 1.557 0.000 4.514) 4.775 9.835 ( -1.744 0.000 1.272) 2.158 9.981 ( -4.532 0.000 2.211) 5.043 10.026 ( 0.453 0.000 -3.118) 3.150 10.132 ( 0.518 0.000 -2.584) 2.636 10.239 ( -8.434 0.000 5.371) 9.999 10.255 ( -4.108 0.000 2.567) 4.844 10.302 ( -7.965 0.000 1.108) 8.042 10.353 ( -5.057 0.000 0.486) 5.081 10.455 ( -10.505 0.000 0.503) 10.517 10.533 ( -12.277 0.000 -1.712) 12.396 10.561 ( -9.474 0.000 -2.929) 9.917 10.666 ( -10.133 0.000 -10.972) 14.935 13.921 ( 1.828 0.000 2.838) 3.375 13.963 ( 0.896 0.000 4.384) 4.475 14.010 ( 3.995 0.000 -0.608) 4.041 14.066 ( 1.511 0.000 -0.639) 1.640 14.109 ( -2.217 0.000 1.437) 2.642 14.135 ( -3.395 0.000 1.417) 3.679 14.186 ( -1.590 0.000 -1.991) 2.548 14.333 ( -3.867 0.000 -6.402) 7.479 14.592 ( 1.490 0.000 2.554) 2.957 14.604 ( 1.981 0.000 0.522) 2.048 14.621 ( 0.308 0.000 0.068) 0.315 14.632 ( 2.626 0.000 -0.832) 2.754 14.657 ( 1.854 0.000 -0.912) 2.066 14.669 ( -0.692 0.000 4.197) 4.254 14.709 ( 2.447 0.000 -0.035) 2.448 14.823 ( 1.584 0.000 -0.673) 1.721 14.904 ( 1.211 0.000 1.346) 1.810 14.905 ( 0.615 0.000 1.208) 1.356 15.028 ( -5.028 0.000 -1.916) 5.380 15.042 ( -6.343 0.000 -2.039) 6.663 15.276 ( -13.302 0.000 1.066) 13.345 15.363 ( -14.721 0.000 -1.555) 14.803 15.405 ( -13.686 0.000 -2.773) 13.964 15.421 ( -14.455 0.000 -4.857) 15.249 16.485 ( 0.465 0.000 0.627) 0.781 16.508 ( -0.105 0.000 -0.028) 0.108 16.521 ( 0.352 0.000 -0.970) 1.032 16.530 ( 0.580 0.000 -0.811) 0.997 16.615 ( 1.095 0.000 1.349) 1.738 16.630 ( 0.628 0.000 1.103) 1.270 16.639 ( 0.834 0.000 0.492) 0.968 16.668 ( 0.941 0.000 -0.457) 1.046 ======================= Grid point 24 (12/24) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 5.867 0.000 10.408) 11.948 0.848 ( -8.813 0.000 6.940) 11.218 0.988 ( 2.541 0.000 5.694) 6.235 1.035 ( -1.525 0.000 2.194) 2.672 1.207 ( 5.596 0.000 -1.085) 5.700 1.279 ( 3.113 0.000 0.436) 3.144 1.316 ( 2.313 0.000 -6.533) 6.930 1.333 ( -4.563 0.000 -0.860) 4.643 1.369 ( -3.952 0.000 1.446) 4.208 1.390 ( 3.187 0.000 3.125) 4.463 1.400 ( -1.317 0.000 -2.087) 2.468 1.428 ( 0.407 0.000 -1.066) 1.141 1.507 ( 1.859 0.000 4.255) 4.643 1.532 ( -3.115 0.000 3.057) 4.365 1.540 ( 3.749 0.000 0.139) 3.751 1.630 ( 2.223 0.000 0.869) 2.387 1.638 ( -1.394 0.000 2.304) 2.692 1.685 ( -4.023 0.000 0.934) 4.130 1.701 ( -0.879 0.000 -1.475) 1.717 1.706 ( 3.030 0.000 2.523) 3.944 1.737 ( -4.352 0.000 1.124) 4.495 1.795 ( 1.914 0.000 4.002) 4.436 1.825 ( -5.785 0.000 -0.705) 5.828 1.847 ( -0.797 0.000 6.875) 6.921 1.868 ( 3.078 0.000 -1.782) 3.556 1.907 ( -0.824 0.000 -1.055) 1.339 1.925 ( 1.757 0.000 1.369) 2.228 1.956 ( -0.311 0.000 3.300) 3.314 1.996 ( -1.395 0.000 -0.480) 1.475 2.016 ( 0.374 0.000 -1.445) 1.493 2.049 ( -1.244 0.000 -3.200) 3.434 2.072 ( -5.967 0.000 2.328) 6.405 2.141 ( 5.402 0.000 -1.856) 5.712 2.210 ( 2.205 0.000 -0.561) 2.275 2.249 ( -3.281 0.000 -3.973) 5.153 2.256 ( -1.064 0.000 4.426) 4.552 2.271 ( 1.557 0.000 -5.999) 6.197 2.279 ( 4.520 0.000 -1.578) 4.787 2.307 ( -0.785 0.000 1.387) 1.594 2.368 ( -3.744 0.000 -3.151) 4.894 2.456 ( 4.725 0.000 2.101) 5.171 2.471 ( 1.678 0.000 -3.042) 3.474 2.496 ( 0.176 0.000 -2.500) 2.506 2.511 ( -1.424 0.000 -6.430) 6.586 2.555 ( -2.852 0.000 1.941) 3.450 2.580 ( -3.782 0.000 -1.508) 4.072 2.652 ( 3.984 0.000 3.540) 5.329 2.664 ( 4.755 0.000 1.919) 5.127 2.687 ( -0.350 0.000 -0.785) 0.860 2.738 ( 0.076 0.000 1.354) 1.356 2.753 ( -3.038 0.000 -0.465) 3.074 2.763 ( 5.025 0.000 -0.126) 5.026 2.767 ( -1.844 0.000 2.788) 3.343 2.794 ( -1.326 0.000 -0.423) 1.392 2.837 ( -2.850 0.000 -0.548) 2.902 2.883 ( -5.271 0.000 0.334) 5.281 2.928 ( 3.063 0.000 5.304) 6.125 3.002 ( -3.402 0.000 5.222) 6.233 3.074 ( 2.891 0.000 3.386) 4.452 3.119 ( -1.023 0.000 2.352) 2.565 3.191 ( 3.380 0.000 -0.710) 3.454 3.248 ( -2.538 0.000 -0.114) 2.541 3.267 ( 1.061 0.000 -3.272) 3.440 3.278 ( 0.294 0.000 -2.477) 2.495 3.416 ( 3.908 0.000 2.178) 4.474 3.419 ( 4.288 0.000 -0.254) 4.295 3.445 ( 2.704 0.000 3.409) 4.352 3.484 ( -1.570 0.000 1.577) 2.225 3.510 ( 5.920 0.000 -1.793) 6.185 3.523 ( 3.840 0.000 0.322) 3.853 3.553 ( 1.724 0.000 0.642) 1.839 3.558 ( 0.781 0.000 2.613) 2.727 3.612 ( 3.701 0.000 -1.736) 4.088 3.665 ( -0.302 0.000 -4.472) 4.482 3.669 ( -2.590 0.000 0.146) 2.594 3.692 ( -2.752 0.000 -2.729) 3.876 3.706 ( 3.200 0.000 4.040) 5.154 3.773 ( -0.398 0.000 -0.470) 0.616 3.805 ( 2.878 0.000 -1.271) 3.146 3.831 ( 2.268 0.000 5.502) 5.951 3.867 ( -2.729 0.000 -3.974) 4.821 3.886 ( -2.229 0.000 -0.160) 2.234 3.908 ( 2.122 0.000 1.768) 2.762 3.923 ( 3.468 0.000 0.417) 3.493 4.006 ( 1.823 0.000 3.533) 3.976 4.014 ( -3.433 0.000 -2.126) 4.038 4.027 ( 2.709 0.000 -1.763) 3.232 4.056 ( -4.471 0.000 0.320) 4.482 4.059 ( 3.710 0.000 -1.909) 4.173 4.081 ( -2.401 0.000 3.320) 4.097 4.118 ( -1.439 0.000 0.315) 1.473 4.135 ( 0.665 0.000 1.668) 1.796 4.167 ( -4.513 0.000 -0.731) 4.572 4.211 ( -2.410 0.000 3.429) 4.191 4.221 ( -1.046 0.000 2.417) 2.634 4.231 ( 0.478 0.000 1.706) 1.772 4.255 ( -0.977 0.000 1.130) 1.494 4.267 ( -2.291 0.000 3.655) 4.314 4.296 ( 3.599 0.000 3.131) 4.771 4.383 ( -3.851 0.000 2.015) 4.346 4.425 ( 3.855 0.000 -2.861) 4.800 4.463 ( -0.070 0.000 -1.707) 1.709 4.474 ( -0.548 0.000 -0.903) 1.056 4.498 ( -2.954 0.000 -0.599) 3.015 4.542 ( -0.410 0.000 -1.938) 1.981 4.565 ( 5.261 0.000 -3.867) 6.529 4.574 ( -2.753 0.000 -0.092) 2.755 4.616 ( 3.861 0.000 -1.387) 4.102 4.635 ( 2.307 0.000 0.034) 2.307 4.673 ( -1.603 0.000 -1.437) 2.153 4.695 ( -2.713 0.000 -5.638) 6.257 4.700 ( -2.485 0.000 0.098) 2.487 4.719 ( -1.888 0.000 -0.021) 1.888 4.753 ( 1.847 0.000 0.638) 1.954 4.802 ( 1.780 0.000 -0.724) 1.921 4.808 ( -3.871 0.000 -4.924) 6.263 4.839 ( -4.700 0.000 0.548) 4.732 4.863 ( -0.731 0.000 -3.932) 3.999 4.893 ( -5.718 0.000 0.222) 5.722 4.947 ( -5.134 0.000 -2.505) 5.713 5.283 ( 2.669 0.000 -0.799) 2.786 5.287 ( 0.602 0.000 -0.167) 0.625 5.290 ( 1.102 0.000 1.689) 2.017 5.297 ( -0.411 0.000 -1.067) 1.143 5.330 ( 0.179 0.000 1.069) 1.084 5.374 ( -3.313 0.000 1.034) 3.471 5.378 ( -0.832 0.000 1.114) 1.390 5.401 ( -1.998 0.000 0.366) 2.032 5.568 ( 5.030 0.000 -1.393) 5.219 5.620 ( 4.223 0.000 -2.562) 4.940 5.662 ( -2.728 0.000 -1.886) 3.316 5.697 ( -0.467 0.000 -0.566) 0.734 5.728 ( 6.417 0.000 -0.205) 6.420 5.731 ( -0.985 0.000 0.491) 1.101 5.775 ( -2.285 0.000 1.246) 2.603 5.817 ( 0.650 0.000 0.635) 0.909 5.820 ( 2.213 0.000 1.764) 2.830 5.855 ( 0.089 0.000 0.284) 0.297 5.873 ( -1.378 0.000 -0.952) 1.674 5.883 ( -4.973 0.000 -0.588) 5.008 5.949 ( 1.773 0.000 -0.874) 1.977 5.974 ( -0.049 0.000 0.384) 0.388 5.985 ( 1.572 0.000 -2.241) 2.738 6.015 ( -1.238 0.000 -3.562) 3.771 6.055 ( 0.228 0.000 -1.250) 1.270 6.093 ( 1.103 0.000 0.946) 1.453 6.109 ( -3.733 0.000 0.675) 3.793 6.132 ( -2.799 0.000 0.378) 2.825 6.235 ( 0.941 0.000 -2.395) 2.573 6.252 ( -0.898 0.000 -1.376) 1.643 6.258 ( -0.913 0.000 -3.095) 3.227 6.270 ( -1.751 0.000 -3.335) 3.767 6.386 ( -0.971 0.000 1.900) 2.133 6.395 ( -1.874 0.000 3.971) 4.391 6.488 ( -0.044 0.000 2.106) 2.106 6.498 ( -1.214 0.000 3.116) 3.344 6.534 ( 1.101 0.000 -2.492) 2.724 6.551 ( -0.650 0.000 -1.856) 1.967 6.573 ( 0.377 0.000 3.347) 3.368 6.579 ( 1.568 0.000 -1.944) 2.498 6.582 ( -0.346 0.000 2.824) 2.845 6.624 ( -2.004 0.000 -2.279) 3.035 6.667 ( 0.832 0.000 -1.061) 1.348 6.690 ( -1.490 0.000 -0.670) 1.634 6.733 ( 1.701 0.000 -0.648) 1.820 6.740 ( 1.759 0.000 -1.345) 2.214 6.751 ( -0.037 0.000 -0.427) 0.428 6.768 ( -0.691 0.000 -1.455) 1.611 8.382 ( 1.862 0.000 2.359) 3.005 8.428 ( -2.268 0.000 3.011) 3.769 8.473 ( 1.594 0.000 -1.215) 2.004 8.508 ( -1.448 0.000 -0.723) 1.619 8.510 ( 2.471 0.000 0.860) 2.617 8.546 ( -0.444 0.000 1.733) 1.789 8.597 ( 3.067 0.000 0.087) 3.068 8.604 ( 4.260 0.000 -0.787) 4.332 8.640 ( 2.833 0.000 -0.129) 2.836 8.647 ( -1.610 0.000 -0.895) 1.842 8.662 ( 0.178 0.000 0.604) 0.630 8.688 ( -2.601 0.000 -0.800) 2.721 8.803 ( 1.592 0.000 5.184) 5.423 8.852 ( -1.645 0.000 7.696) 7.870 8.903 ( 9.182 0.000 0.673) 9.207 9.105 ( -7.166 0.000 -1.761) 7.379 9.175 ( 7.504 0.000 0.172) 7.506 9.213 ( 7.009 0.000 -1.234) 7.117 9.276 ( -2.381 0.000 3.749) 4.441 9.289 ( 4.007 0.000 0.635) 4.057 9.390 ( -0.872 0.000 2.091) 2.265 9.511 ( 7.679 0.000 -3.193) 8.317 9.554 ( -9.955 0.000 1.782) 10.114 9.657 ( -5.333 0.000 -3.957) 6.640 9.710 ( 2.904 0.000 -0.522) 2.951 9.723 ( 10.059 0.000 -0.528) 10.073 9.774 ( 0.561 0.000 3.221) 3.269 9.822 ( -0.161 0.000 2.976) 2.980 9.903 ( -3.832 0.000 5.763) 6.921 9.935 ( -4.526 0.000 -1.118) 4.662 9.946 ( 4.390 0.000 -0.725) 4.450 10.114 ( -6.108 0.000 -1.530) 6.297 10.151 ( 3.264 0.000 1.050) 3.429 10.200 ( -0.050 0.000 -0.036) 0.062 10.242 ( 3.799 0.000 -2.493) 4.544 10.262 ( -4.728 0.000 -1.518) 4.966 10.274 ( -3.062 0.000 -0.343) 3.081 10.321 ( -6.758 0.000 0.090) 6.759 10.331 ( -10.203 0.000 -1.298) 10.285 10.430 ( -10.510 0.000 -6.249) 12.227 13.973 ( 2.967 0.000 2.730) 4.032 14.000 ( 2.244 0.000 2.749) 3.548 14.048 ( -3.224 0.000 2.828) 4.288 14.064 ( -3.068 0.000 1.883) 3.600 14.094 ( 2.653 0.000 -1.048) 2.852 14.112 ( 3.218 0.000 -2.305) 3.959 14.149 ( -1.101 0.000 -1.084) 1.545 14.229 ( -5.315 0.000 -3.650) 6.448 14.627 ( 0.478 0.000 0.262) 0.545 14.633 ( 0.264 0.000 0.783) 0.827 14.633 ( 1.596 0.000 0.929) 1.846 14.657 ( -0.194 0.000 -0.612) 0.642 14.720 ( 5.198 0.000 1.767) 5.490 14.737 ( 5.348 0.000 -1.038) 5.448 14.793 ( 2.923 0.000 -2.443) 3.810 14.863 ( -4.946 0.000 -2.706) 5.638 14.901 ( 4.617 0.000 0.362) 4.631 14.904 ( -2.417 0.000 2.007) 3.142 14.959 ( 1.227 0.000 -1.541) 1.970 14.986 ( 3.660 0.000 -0.495) 3.693 15.037 ( -7.074 0.000 1.348) 7.202 15.081 ( -10.807 0.000 -0.608) 10.824 15.137 ( -10.502 0.000 -1.810) 10.657 15.150 ( -10.452 0.000 -2.564) 10.762 16.493 ( 0.347 0.000 1.039) 1.096 16.501 ( -0.453 0.000 0.845) 0.959 16.528 ( 0.316 0.000 -0.396) 0.507 16.534 ( -0.121 0.000 -0.283) 0.308 16.633 ( 0.515 0.000 0.530) 0.738 16.637 ( 0.069 0.000 0.602) 0.606 16.657 ( 0.894 0.000 -0.400) 0.979 16.673 ( -0.402 0.000 -0.796) 0.892 ======================= Grid point 28 (13/24) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 -15.743 13.090) 20.474 0.736 ( 0.000 15.743 13.090) 20.474 0.834 ( 0.000 -12.282 17.806) 21.631 0.834 ( 0.000 12.282 17.806) 21.631 1.190 ( 0.000 -20.672 10.454) 23.165 1.190 ( 0.000 20.672 10.454) 23.165 1.285 ( 0.000 -2.018 -5.496) 5.855 1.285 ( 0.000 2.018 -5.496) 5.855 1.338 ( 0.000 -8.789 -5.767) 10.512 1.338 ( 0.000 8.789 -5.767) 10.512 1.494 ( 0.000 -4.964 5.604) 7.486 1.494 ( 0.000 4.964 5.604) 7.486 1.533 ( 0.000 -0.380 0.566) 0.682 1.533 ( 0.000 0.380 0.566) 0.682 1.578 ( 0.000 -6.717 0.814) 6.767 1.578 ( 0.000 6.717 0.814) 6.767 1.604 ( 0.000 -3.449 5.244) 6.276 1.604 ( 0.000 3.449 5.244) 6.276 1.740 ( 0.000 -0.304 1.242) 1.279 1.740 ( 0.000 0.304 1.242) 1.279 1.793 ( 0.000 -0.905 3.056) 3.187 1.793 ( 0.000 0.905 3.056) 3.187 1.828 ( 0.000 -3.360 5.026) 6.045 1.828 ( 0.000 3.360 5.026) 6.045 1.849 ( 0.000 -2.288 2.196) 3.172 1.849 ( 0.000 2.288 2.196) 3.172 1.989 ( 0.000 -0.137 -2.185) 2.189 1.989 ( 0.000 0.137 -2.185) 2.189 2.025 ( 0.000 -0.423 -0.404) 0.585 2.025 ( 0.000 0.423 -0.404) 0.585 2.142 ( 0.000 -0.531 2.073) 2.140 2.142 ( 0.000 0.531 2.073) 2.140 2.221 ( 0.000 -3.232 -0.159) 3.236 2.221 ( 0.000 3.232 -0.159) 3.236 2.256 ( 0.000 -3.449 2.853) 4.476 2.256 ( 0.000 3.449 2.853) 4.476 2.304 ( 0.000 -0.832 4.808) 4.880 2.304 ( 0.000 0.832 4.808) 4.880 2.406 ( 0.000 -0.560 -4.223) 4.260 2.406 ( 0.000 0.560 -4.223) 4.260 2.428 ( 0.000 -3.974 0.209) 3.979 2.428 ( 0.000 3.974 0.209) 3.979 2.471 ( 0.000 -3.562 -1.659) 3.929 2.471 ( 0.000 3.562 -1.659) 3.929 2.546 ( 0.000 -0.505 3.216) 3.255 2.546 ( 0.000 0.505 3.216) 3.255 2.631 ( 0.000 -0.726 -2.666) 2.763 2.631 ( 0.000 0.726 -2.666) 2.763 2.686 ( 0.000 -0.169 -5.856) 5.858 2.686 ( 0.000 0.169 -5.856) 5.858 2.826 ( 0.000 -0.962 -0.718) 1.200 2.826 ( 0.000 0.962 -0.718) 1.200 2.844 ( 0.000 -1.946 -2.510) 3.176 2.844 ( 0.000 1.946 -2.510) 3.176 2.935 ( 0.000 -1.845 3.833) 4.254 2.935 ( 0.000 1.845 3.833) 4.254 2.954 ( 0.000 -1.601 3.937) 4.250 2.954 ( 0.000 1.601 3.937) 4.250 3.025 ( 0.000 -2.041 1.659) 2.630 3.025 ( 0.000 2.041 1.659) 2.630 3.036 ( 0.000 -0.776 -3.288) 3.378 3.036 ( 0.000 0.776 -3.288) 3.378 3.133 ( 0.000 -1.765 1.075) 2.067 3.133 ( 0.000 1.765 1.075) 2.067 3.219 ( 0.000 -0.131 5.362) 5.363 3.219 ( 0.000 0.131 5.362) 5.363 3.328 ( 0.000 -2.626 -1.036) 2.822 3.328 ( 0.000 2.626 -1.036) 2.822 3.350 ( 0.000 -11.335 -3.509) 11.866 3.350 ( 0.000 11.335 -3.509) 11.866 3.529 ( 0.000 -7.201 -4.959) 8.744 3.529 ( 0.000 7.201 -4.959) 8.744 3.572 ( 0.000 -7.488 -2.464) 7.883 3.572 ( 0.000 7.488 -2.464) 7.883 3.672 ( 0.000 -1.805 -2.028) 2.715 3.672 ( 0.000 1.805 -2.028) 2.715 3.720 ( 0.000 -0.546 -7.342) 7.362 3.720 ( 0.000 0.546 -7.342) 7.362 3.799 ( 0.000 -2.787 -7.101) 7.628 3.799 ( 0.000 2.787 -7.101) 7.628 3.888 ( 0.000 -3.453 2.711) 4.390 3.888 ( 0.000 3.453 2.711) 4.390 3.921 ( 0.000 -3.066 1.768) 3.539 3.921 ( 0.000 3.066 1.768) 3.539 3.954 ( 0.000 -2.414 -0.897) 2.575 3.954 ( 0.000 2.414 -0.897) 2.575 4.011 ( 0.000 -6.120 0.674) 6.157 4.011 ( 0.000 6.120 0.674) 6.157 4.134 ( 0.000 -4.063 -2.696) 4.876 4.134 ( 0.000 4.063 -2.696) 4.876 4.176 ( 0.000 -1.927 -4.007) 4.446 4.176 ( 0.000 1.927 -4.007) 4.446 4.218 ( 0.000 -2.626 -4.320) 5.056 4.218 ( 0.000 2.626 -4.320) 5.056 4.243 ( 0.000 -0.532 -0.607) 0.807 4.243 ( 0.000 0.532 -0.607) 0.807 4.345 ( 0.000 -0.870 -5.503) 5.571 4.345 ( 0.000 0.870 -5.503) 5.571 4.394 ( 0.000 -2.449 -2.445) 3.460 4.394 ( 0.000 2.449 -2.445) 3.460 4.464 ( 0.000 -0.952 7.916) 7.973 4.464 ( 0.000 0.952 7.916) 7.973 4.517 ( 0.000 -0.345 2.026) 2.055 4.517 ( 0.000 0.345 2.026) 2.055 4.551 ( 0.000 -0.941 2.945) 3.092 4.551 ( 0.000 0.941 2.945) 3.092 4.651 ( 0.000 -0.366 -1.663) 1.702 4.651 ( 0.000 0.366 -1.663) 1.702 4.738 ( 0.000 -5.100 0.465) 5.121 4.738 ( 0.000 5.100 0.465) 5.121 4.755 ( 0.000 -2.954 -0.180) 2.959 4.755 ( 0.000 2.954 -0.180) 2.959 4.869 ( 0.000 -5.161 -0.692) 5.207 4.869 ( 0.000 5.161 -0.692) 5.207 4.974 ( 0.000 -0.236 -2.617) 2.628 4.974 ( 0.000 0.236 -2.617) 2.628 5.006 ( 0.000 -7.981 2.329) 8.314 5.006 ( 0.000 7.981 2.329) 8.314 5.084 ( 0.000 -8.827 -0.921) 8.875 5.084 ( 0.000 8.827 -0.921) 8.875 5.149 ( 0.000 -4.755 3.117) 5.686 5.149 ( 0.000 4.755 3.117) 5.686 5.278 ( 0.000 -0.635 1.214) 1.370 5.278 ( 0.000 0.635 1.214) 1.370 5.365 ( 0.000 -3.264 6.526) 7.297 5.365 ( 0.000 3.264 6.526) 7.297 5.504 ( 0.000 -0.737 -0.459) 0.869 5.504 ( 0.000 0.737 -0.459) 0.869 5.652 ( 0.000 -6.183 4.696) 7.764 5.652 ( 0.000 6.183 4.696) 7.764 5.655 ( 0.000 -0.457 1.522) 1.589 5.655 ( 0.000 0.457 1.522) 1.589 5.669 ( 0.000 -3.806 1.191) 3.988 5.669 ( 0.000 3.806 1.191) 3.988 5.740 ( 0.000 -2.516 0.455) 2.557 5.740 ( 0.000 2.516 0.455) 2.557 5.780 ( 0.000 -1.072 1.223) 1.626 5.780 ( 0.000 1.072 1.223) 1.626 5.833 ( 0.000 -3.033 0.088) 3.035 5.833 ( 0.000 3.033 0.088) 3.035 5.967 ( 0.000 -1.461 3.832) 4.101 5.967 ( 0.000 1.461 3.832) 4.101 6.053 ( 0.000 -1.137 -1.486) 1.871 6.053 ( 0.000 1.137 -1.486) 1.871 6.123 ( 0.000 -0.577 -0.771) 0.963 6.123 ( 0.000 0.577 -0.771) 0.963 6.190 ( 0.000 -0.430 -0.868) 0.969 6.190 ( 0.000 0.430 -0.868) 0.969 6.275 ( 0.000 -0.919 2.167) 2.354 6.275 ( 0.000 0.919 2.167) 2.354 6.351 ( 0.000 -0.985 -3.030) 3.186 6.351 ( 0.000 0.985 -3.030) 3.186 6.465 ( 0.000 -2.887 1.450) 3.231 6.465 ( 0.000 2.887 1.450) 3.231 6.507 ( 0.000 -2.712 -0.347) 2.734 6.507 ( 0.000 2.712 -0.347) 2.734 6.547 ( 0.000 -1.225 0.411) 1.293 6.547 ( 0.000 1.225 0.411) 1.293 6.569 ( 0.000 -1.058 -0.197) 1.076 6.569 ( 0.000 1.058 -0.197) 1.076 6.639 ( 0.000 -1.797 -0.037) 1.797 6.639 ( 0.000 1.797 -0.037) 1.797 6.655 ( 0.000 -1.397 -0.741) 1.582 6.655 ( 0.000 1.397 -0.741) 1.582 6.700 ( 0.000 -2.951 0.195) 2.957 6.700 ( 0.000 2.951 0.195) 2.957 6.798 ( 0.000 -2.011 -0.990) 2.242 6.798 ( 0.000 2.011 -0.990) 2.242 8.322 ( 0.000 -1.741 0.039) 1.741 8.322 ( 0.000 1.741 0.039) 1.741 8.333 ( 0.000 -2.369 -0.291) 2.387 8.333 ( 0.000 2.369 -0.291) 2.387 8.428 ( 0.000 -1.733 -0.792) 1.906 8.428 ( 0.000 1.733 -0.792) 1.906 8.483 ( 0.000 -0.983 -0.664) 1.186 8.483 ( 0.000 0.983 -0.664) 1.186 8.531 ( 0.000 -2.386 -1.576) 2.859 8.531 ( 0.000 2.386 -1.576) 2.859 8.544 ( 0.000 -2.398 -1.635) 2.902 8.544 ( 0.000 2.398 -1.635) 2.902 8.752 ( 0.000 -3.163 3.179) 4.485 8.752 ( 0.000 3.163 3.179) 4.485 8.949 ( 0.000 -0.250 -6.291) 6.296 8.949 ( 0.000 0.250 -6.291) 6.296 9.024 ( 0.000 -1.765 1.241) 2.158 9.024 ( 0.000 1.765 1.241) 2.158 9.175 ( 0.000 -3.827 -2.669) 4.666 9.175 ( 0.000 3.827 -2.669) 4.666 9.475 ( 0.000 -0.372 2.111) 2.143 9.475 ( 0.000 0.372 2.111) 2.143 9.489 ( 0.000 -6.429 4.271) 7.718 9.489 ( 0.000 6.429 4.271) 7.718 9.626 ( 0.000 -0.263 -0.604) 0.659 9.626 ( 0.000 0.263 -0.604) 0.659 9.696 ( 0.000 -0.232 0.684) 0.722 9.696 ( 0.000 0.232 0.684) 0.722 10.048 ( 0.000 -6.059 -2.631) 6.606 10.048 ( 0.000 6.059 -2.631) 6.606 10.077 ( 0.000 -4.352 -2.739) 5.142 10.077 ( 0.000 4.352 -2.739) 5.142 10.398 ( 0.000 -1.772 3.613) 4.024 10.398 ( 0.000 1.772 3.613) 4.024 10.598 ( 0.000 -0.592 5.129) 5.163 10.598 ( 0.000 0.592 5.129) 5.163 10.664 ( 0.000 -2.126 -4.053) 4.577 10.664 ( 0.000 2.126 -4.053) 4.577 10.889 ( 0.000 -3.356 -4.217) 5.389 10.889 ( 0.000 3.356 -4.217) 5.389 13.905 ( 0.000 -3.082 3.829) 4.915 13.905 ( 0.000 3.082 3.829) 4.915 13.972 ( 0.000 -3.413 -0.152) 3.416 13.972 ( 0.000 3.413 -0.152) 3.416 14.180 ( 0.000 -2.120 0.848) 2.283 14.180 ( 0.000 2.120 0.848) 2.283 14.350 ( 0.000 -3.478 -7.728) 8.474 14.350 ( 0.000 3.478 -7.728) 8.474 14.576 ( 0.000 -0.568 1.696) 1.788 14.576 ( 0.000 0.568 1.696) 1.788 14.592 ( 0.000 -0.191 0.473) 0.510 14.592 ( 0.000 0.191 0.473) 0.510 14.766 ( 0.000 -1.599 2.179) 2.703 14.766 ( 0.000 1.599 2.179) 2.703 14.798 ( 0.000 -2.105 3.508) 4.092 14.798 ( 0.000 2.105 3.508) 4.092 14.852 ( 0.000 -0.555 -0.302) 0.632 14.852 ( 0.000 0.555 -0.302) 0.632 15.141 ( 0.000 -2.514 -6.591) 7.054 15.141 ( 0.000 2.514 -6.591) 7.054 15.730 ( 0.000 -0.674 0.458) 0.815 15.730 ( 0.000 0.674 0.458) 0.815 15.815 ( 0.000 -1.035 -3.147) 3.313 15.815 ( 0.000 1.035 -3.147) 3.313 16.479 ( 0.000 -0.490 -0.857) 0.987 16.479 ( 0.000 0.490 -0.857) 0.987 16.504 ( 0.000 -0.301 -2.270) 2.289 16.504 ( 0.000 0.301 -2.270) 2.289 16.585 ( 0.000 -0.016 2.550) 2.550 16.585 ( 0.000 0.016 2.550) 2.550 16.629 ( 0.000 -1.167 1.174) 1.655 16.629 ( 0.000 1.167 1.174) 1.655 ======================= Grid point 30 (14/24) ======================= q-point: ( 0.14 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 1.116 -15.396 11.098) 19.012 0.714 ( 1.116 15.396 11.098) 19.012 0.888 ( 3.857 -8.689 16.768) 19.275 0.888 ( 3.857 8.689 16.768) 19.275 1.212 ( -1.605 -3.465 -3.101) 4.919 1.212 ( -1.605 3.465 -3.101) 4.919 1.289 ( -0.751 -11.888 2.498) 12.171 1.289 ( -0.751 11.888 2.498) 12.171 1.354 ( 3.100 -3.335 -3.069) 5.491 1.354 ( 3.100 3.335 -3.069) 5.491 1.505 ( 0.757 -4.144 2.714) 5.011 1.505 ( 0.757 4.144 2.714) 5.011 1.520 ( -0.469 -0.849 0.482) 1.083 1.520 ( -0.469 0.849 0.482) 1.083 1.594 ( 2.395 -4.867 4.651) 7.145 1.594 ( 2.395 4.867 4.651) 7.145 1.658 ( 3.068 -2.204 2.562) 4.564 1.658 ( 3.068 2.204 2.562) 4.564 1.720 ( -2.288 -1.964 2.829) 4.135 1.720 ( -2.288 1.964 2.829) 4.135 1.760 ( -2.493 -1.699 2.392) 3.850 1.760 ( -2.493 1.699 2.392) 3.850 1.815 ( 0.531 -2.734 3.858) 4.759 1.815 ( 0.531 2.734 3.858) 4.759 1.869 ( 1.662 -2.219 3.389) 4.379 1.869 ( 1.662 2.219 3.389) 4.379 1.980 ( -1.009 -2.336 -1.781) 3.106 1.980 ( -1.009 2.336 -1.781) 3.106 2.027 ( 0.722 -2.178 -1.348) 2.661 2.027 ( 0.722 2.178 -1.348) 2.661 2.133 ( -0.222 -1.840 3.037) 3.558 2.133 ( -0.222 1.840 3.037) 3.558 2.224 ( -3.164 -1.502 -2.316) 4.199 2.224 ( -3.164 1.502 -2.316) 4.199 2.256 ( 2.411 -2.995 4.342) 5.800 2.256 ( 2.411 2.995 4.342) 5.800 2.288 ( -2.115 -1.195 4.029) 4.705 2.288 ( -2.115 1.195 4.029) 4.705 2.371 ( -1.284 -1.944 0.186) 2.338 2.371 ( -1.284 1.944 0.186) 2.338 2.405 ( -1.854 -1.762 -2.240) 3.400 2.405 ( -1.854 1.762 -2.240) 3.400 2.511 ( -0.327 -0.990 -0.836) 1.336 2.511 ( -0.327 0.990 -0.836) 1.336 2.561 ( -2.903 -0.515 -3.747) 4.767 2.561 ( -2.903 0.515 -3.747) 4.767 2.577 ( 4.497 -0.499 -0.642) 4.570 2.577 ( 4.497 0.499 -0.642) 4.570 2.693 ( 1.104 -0.740 -3.274) 3.534 2.693 ( 1.104 0.740 -3.274) 3.534 2.784 ( -3.501 -2.963 -2.470) 5.209 2.784 ( -3.501 2.963 -2.470) 5.209 2.843 ( -1.484 -3.291 -1.416) 3.878 2.843 ( -1.484 3.291 -1.416) 3.878 2.929 ( -0.359 -2.266 1.077) 2.535 2.929 ( -0.359 2.266 1.077) 2.535 2.969 ( -0.832 -2.930 2.270) 3.799 2.969 ( -0.832 2.930 2.270) 3.799 3.042 ( 4.447 -1.479 3.118) 5.629 3.042 ( 4.447 1.479 3.118) 5.629 3.091 ( 1.897 -2.215 1.081) 3.111 3.091 ( 1.897 2.215 1.081) 3.111 3.204 ( 4.038 -0.964 1.463) 4.402 3.204 ( 4.038 0.964 1.463) 4.402 3.246 ( 3.152 -0.363 3.502) 4.725 3.246 ( 3.152 0.363 3.502) 4.725 3.337 ( 2.376 -4.924 -3.158) 6.314 3.337 ( 2.376 4.924 -3.158) 6.314 3.390 ( 2.423 -4.619 -1.239) 5.361 3.390 ( 2.423 4.619 -1.239) 5.361 3.525 ( -0.821 -3.563 -3.116) 4.804 3.525 ( -0.821 3.563 -3.116) 4.804 3.576 ( 1.354 -3.396 -3.444) 5.023 3.576 ( 1.354 3.396 -3.444) 5.023 3.651 ( -2.098 -3.796 -4.358) 6.148 3.651 ( -2.098 3.796 -4.358) 6.148 3.745 ( 2.615 -2.156 -6.078) 6.959 3.745 ( 2.615 2.156 -6.078) 6.959 3.812 ( 1.294 -4.637 -0.917) 4.901 3.812 ( 1.294 4.637 -0.917) 4.901 3.856 ( -1.688 -1.960 1.596) 3.040 3.856 ( -1.688 1.960 1.596) 3.040 3.902 ( -1.102 -2.284 1.142) 2.781 3.902 ( -1.102 2.284 1.142) 2.781 3.963 ( -0.459 -1.954 -2.734) 3.392 3.963 ( -0.459 1.954 -2.734) 3.392 4.023 ( 0.442 -3.806 -1.642) 4.168 4.023 ( 0.442 3.806 -1.642) 4.168 4.117 ( -1.202 -1.098 1.079) 1.953 4.117 ( -1.202 1.098 1.079) 1.953 4.167 ( 0.598 -1.237 -2.265) 2.649 4.167 ( 0.598 1.237 -2.265) 2.649 4.204 ( -1.010 -2.925 -0.978) 3.245 4.204 ( -1.010 2.925 -0.978) 3.245 4.254 ( 0.356 -1.170 -2.057) 2.393 4.254 ( 0.356 1.170 -2.057) 2.393 4.354 ( -0.033 -0.968 -2.004) 2.226 4.354 ( -0.033 0.968 -2.004) 2.226 4.398 ( 0.233 -2.764 -2.749) 3.905 4.398 ( 0.233 2.764 -2.749) 3.905 4.450 ( -0.963 -0.352 4.523) 4.638 4.450 ( -0.963 0.352 4.523) 4.638 4.516 ( -0.187 -0.809 1.731) 1.920 4.516 ( -0.187 0.809 1.731) 1.920 4.556 ( 0.123 -1.196 0.061) 1.204 4.556 ( 0.123 1.196 0.061) 1.204 4.597 ( -3.744 -0.854 -0.246) 3.848 4.597 ( -3.744 0.854 -0.246) 3.848 4.702 ( -2.743 -3.616 0.841) 4.616 4.702 ( -2.743 3.616 0.841) 4.616 4.734 ( -0.957 -2.329 -1.087) 2.743 4.734 ( -0.957 2.329 -1.087) 2.743 4.835 ( -3.001 -5.210 -0.275) 6.019 4.835 ( -3.001 5.210 -0.275) 6.019 4.938 ( -3.145 -1.652 -3.179) 4.767 4.938 ( -3.145 1.652 -3.179) 4.767 5.049 ( 0.043 -3.007 4.513) 5.423 5.049 ( 0.043 3.007 4.513) 5.423 5.083 ( 0.062 -4.848 1.742) 5.152 5.083 ( 0.062 4.848 1.742) 5.152 5.168 ( 2.028 -6.247 -0.318) 6.576 5.168 ( 2.028 6.247 -0.318) 6.576 5.256 ( -0.820 -1.438 -0.598) 1.760 5.256 ( -0.820 1.438 -0.598) 1.760 5.368 ( 0.858 -1.754 5.106) 5.466 5.368 ( 0.858 1.754 5.106) 5.466 5.495 ( -0.697 -0.995 -0.083) 1.218 5.495 ( -0.697 0.995 -0.083) 1.218 5.585 ( -5.506 -4.000 6.020) 9.086 5.585 ( -5.506 4.000 6.020) 9.086 5.636 ( -1.725 -0.463 -1.143) 2.121 5.636 ( -1.725 0.463 -1.143) 2.121 5.708 ( 3.118 -1.278 0.716) 3.445 5.708 ( 3.118 1.278 0.716) 3.445 5.738 ( 1.218 -0.746 -0.634) 1.563 5.738 ( 1.218 0.746 -0.634) 1.563 5.800 ( 1.629 -1.875 0.591) 2.553 5.800 ( 1.629 1.875 0.591) 2.553 5.847 ( 0.941 -1.840 0.421) 2.109 5.847 ( 0.941 1.840 0.421) 2.109 5.953 ( -1.108 -2.486 3.084) 4.114 5.953 ( -1.108 2.486 3.084) 4.114 6.049 ( -0.440 -1.581 -1.675) 2.345 6.049 ( -0.440 1.581 -1.675) 2.345 6.122 ( 0.220 -1.328 -0.155) 1.355 6.122 ( 0.220 1.328 -0.155) 1.355 6.219 ( 0.587 -2.865 -0.409) 2.952 6.219 ( 0.587 2.865 -0.409) 2.952 6.271 ( -0.690 -1.477 0.608) 1.740 6.271 ( -0.690 1.477 0.608) 1.740 6.335 ( -1.507 -0.887 -2.565) 3.104 6.335 ( -1.507 0.887 -2.565) 3.104 6.487 ( -0.190 -0.820 -0.484) 0.971 6.487 ( -0.190 0.820 -0.484) 0.971 6.497 ( 0.789 -1.699 -0.433) 1.922 6.497 ( 0.789 1.699 -0.433) 1.922 6.544 ( 0.240 -1.466 1.438) 2.067 6.544 ( 0.240 1.466 1.438) 2.067 6.578 ( 0.812 -1.044 0.253) 1.347 6.578 ( 0.812 1.044 0.253) 1.347 6.645 ( -2.152 -1.719 -0.072) 2.756 6.645 ( -2.152 1.719 -0.072) 2.756 6.669 ( -0.068 -2.445 0.111) 2.449 6.669 ( -0.068 2.445 0.111) 2.449 6.683 ( 1.502 -1.971 -1.054) 2.693 6.683 ( 1.502 1.971 -1.054) 2.693 6.761 ( -2.466 -3.728 -1.050) 4.591 6.761 ( -2.466 3.728 -1.050) 4.591 8.347 ( 2.021 -1.311 0.643) 2.494 8.347 ( 2.021 1.311 0.643) 2.494 8.376 ( 3.497 -1.005 -0.339) 3.655 8.376 ( 3.497 1.005 -0.339) 3.655 8.447 ( 1.882 -0.244 -0.090) 1.900 8.447 ( 1.882 0.244 -0.090) 1.900 8.489 ( 0.841 -1.714 -0.306) 1.934 8.489 ( 0.841 1.714 -0.306) 1.934 8.572 ( 3.350 -4.616 -1.207) 5.830 8.572 ( 3.350 4.616 -1.207) 5.830 8.592 ( 3.781 -5.287 -1.212) 6.612 8.592 ( 3.781 5.287 -1.212) 6.612 8.751 ( -0.111 -4.504 3.539) 5.729 8.751 ( -0.111 4.504 3.539) 5.729 8.945 ( -0.585 -5.027 -5.567) 7.524 8.945 ( -0.585 5.027 -5.567) 7.524 9.086 ( 4.864 -8.299 0.944) 9.666 9.086 ( 4.864 8.299 0.944) 9.666 9.180 ( 0.747 -1.610 -1.239) 2.164 9.180 ( 0.747 1.610 -1.239) 2.164 9.382 ( -3.472 -7.723 3.948) 9.342 9.382 ( -3.472 7.723 3.948) 9.342 9.485 ( 0.052 -8.415 -0.164) 8.417 9.485 ( 0.052 8.415 -0.164) 8.417 9.686 ( 3.238 -1.546 0.159) 3.592 9.686 ( 3.238 1.546 0.159) 3.592 9.753 ( 3.565 -2.180 1.798) 4.549 9.753 ( 3.565 2.180 1.798) 4.549 10.005 ( -4.096 -4.754 -0.468) 6.292 10.005 ( -4.096 4.754 -0.468) 6.292 10.082 ( 0.133 -3.581 -2.369) 4.296 10.082 ( 0.133 3.581 -2.369) 4.296 10.361 ( -3.330 -3.206 2.884) 5.448 10.361 ( -3.330 3.206 2.884) 5.448 10.512 ( -6.434 -2.606 5.344) 8.760 10.512 ( -6.434 2.606 5.344) 8.760 10.637 ( -4.582 -2.294 -4.396) 6.752 10.637 ( -4.582 2.294 -4.396) 6.752 10.807 ( -7.188 -0.163 -5.601) 9.114 10.807 ( -7.188 0.163 -5.601) 9.114 13.909 ( 0.571 -1.997 3.850) 4.374 13.909 ( 0.571 1.997 3.850) 4.374 13.990 ( 1.627 -2.910 -0.284) 3.346 13.990 ( 1.627 2.910 -0.284) 3.346 14.163 ( -1.566 -1.622 1.159) 2.535 14.163 ( -1.566 1.622 1.159) 2.535 14.336 ( -1.564 -4.220 -7.272) 8.553 14.336 ( -1.564 4.220 -7.272) 8.553 14.577 ( 0.352 -0.236 1.277) 1.345 14.577 ( 0.352 0.236 1.277) 1.345 14.606 ( 0.931 -0.104 0.732) 1.189 14.606 ( 0.931 0.104 0.732) 1.189 14.680 ( -4.010 -3.514 3.471) 6.362 14.680 ( -4.010 3.514 3.471) 6.362 14.767 ( -1.378 -3.279 0.811) 3.648 14.767 ( -1.378 3.279 0.811) 3.648 14.888 ( 1.480 -0.288 1.997) 2.502 14.888 ( 1.480 0.288 1.997) 2.502 15.127 ( -2.515 -1.861 -4.833) 5.758 15.127 ( -2.515 1.861 -4.833) 5.758 15.598 ( -10.786 -2.779 0.017) 11.139 15.598 ( -10.786 2.779 0.017) 11.139 15.695 ( -11.111 -1.394 -4.152) 11.943 15.695 ( -11.111 1.394 -4.152) 11.943 16.485 ( 0.837 -0.870 -0.390) 1.268 16.485 ( 0.837 0.870 -0.390) 1.268 16.513 ( 0.475 -0.142 -1.616) 1.690 16.513 ( 0.475 0.142 -1.616) 1.690 16.600 ( 1.301 -0.444 1.885) 2.333 16.600 ( 1.301 0.444 1.885) 2.333 16.633 ( 0.501 -0.898 1.124) 1.524 16.633 ( 0.501 0.898 1.124) 1.524 ======================= Grid point 32 (15/24) ======================= q-point: ( 0.29 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 3.216 -12.916 6.253) 14.706 0.776 ( 3.216 12.916 6.253) 14.706 0.967 ( 1.501 -3.277 10.352) 10.962 0.967 ( 1.501 3.277 10.352) 10.962 1.196 ( 2.934 -1.404 -0.415) 3.279 1.196 ( 2.934 1.404 -0.415) 3.279 1.285 ( 0.910 -3.277 -0.212) 3.408 1.285 ( 0.910 3.277 -0.212) 3.408 1.374 ( -0.137 -2.641 -1.914) 3.265 1.374 ( -0.137 2.641 -1.914) 3.265 1.459 ( -4.066 -0.620 -1.293) 4.311 1.459 ( -4.066 0.620 -1.293) 4.311 1.532 ( -1.056 -1.014 2.456) 2.860 1.532 ( -1.056 1.014 2.456) 2.860 1.620 ( 1.441 -2.578 3.042) 4.240 1.620 ( 1.441 2.578 3.042) 4.240 1.673 ( -1.493 -2.822 1.903) 3.717 1.673 ( -1.493 2.822 1.903) 3.717 1.710 ( -0.218 -2.956 1.773) 3.454 1.710 ( -0.218 2.956 1.773) 3.454 1.740 ( 0.442 -1.832 0.714) 2.015 1.740 ( 0.442 1.832 0.714) 2.015 1.833 ( 0.921 -1.173 1.828) 2.359 1.833 ( 0.921 1.173 1.828) 2.359 1.907 ( 0.902 -4.374 1.926) 4.863 1.907 ( 0.902 4.374 1.926) 4.863 1.965 ( -0.758 -2.008 5.528) 5.930 1.965 ( -0.758 2.008 5.528) 5.930 2.057 ( -0.159 -3.833 -4.214) 5.698 2.057 ( -0.159 3.833 -4.214) 5.698 2.127 ( -0.830 -1.917 0.170) 2.095 2.127 ( -0.830 1.917 0.170) 2.095 2.171 ( 0.058 -3.703 -0.143) 3.706 2.171 ( 0.058 3.703 -0.143) 3.706 2.213 ( -1.755 -2.562 0.979) 3.256 2.213 ( -1.755 2.562 0.979) 3.256 2.292 ( -4.010 -4.398 1.853) 6.233 2.292 ( -4.010 4.398 1.853) 6.233 2.326 ( 1.885 -0.890 5.219) 5.619 2.326 ( 1.885 0.890 5.219) 5.619 2.391 ( 1.436 -4.292 -1.884) 4.902 2.391 ( 1.436 4.292 -1.884) 4.902 2.522 ( -0.650 -4.585 -3.462) 5.782 2.522 ( -0.650 4.585 -3.462) 5.782 2.565 ( 3.800 -2.739 -2.189) 5.171 2.565 ( 3.800 2.739 -2.189) 5.171 2.649 ( 0.501 -0.643 1.428) 1.644 2.649 ( 0.501 0.643 1.428) 1.644 2.685 ( -1.440 -1.662 -6.727) 7.078 2.685 ( -1.440 1.662 -6.727) 7.078 2.719 ( -2.683 -1.396 0.436) 3.056 2.719 ( -2.683 1.396 0.436) 3.056 2.837 ( 1.899 -3.399 -0.870) 3.990 2.837 ( 1.899 3.399 -0.870) 3.990 2.905 ( -1.085 -1.744 -0.366) 2.086 2.905 ( -1.085 1.744 -0.366) 2.086 2.971 ( -0.676 -4.663 4.264) 6.354 2.971 ( -0.676 4.663 4.264) 6.354 3.043 ( -1.604 -1.274 0.865) 2.223 3.043 ( -1.604 1.274 0.865) 2.223 3.186 ( 5.713 -3.222 5.018) 8.258 3.186 ( 5.713 3.222 5.018) 8.258 3.274 ( 3.299 -1.437 0.108) 3.600 3.274 ( 3.299 1.437 0.108) 3.600 3.338 ( 4.749 -1.222 -0.584) 4.938 3.338 ( 4.749 1.222 -0.584) 4.938 3.417 ( 3.888 -5.487 -1.832) 6.970 3.417 ( 3.888 5.487 -1.832) 6.970 3.432 ( 1.543 -2.097 -1.399) 2.956 3.432 ( 1.543 2.097 -1.399) 2.956 3.527 ( 0.236 -3.605 0.373) 3.632 3.527 ( 0.236 3.605 0.373) 3.632 3.582 ( -0.685 -2.558 -0.776) 2.759 3.582 ( -0.685 2.558 -0.776) 2.759 3.627 ( 0.742 -2.322 -3.445) 4.221 3.627 ( 0.742 2.322 -3.445) 4.221 3.769 ( -0.957 -1.457 1.032) 2.026 3.769 ( -0.957 1.457 1.032) 2.026 3.841 ( 1.479 -1.358 -1.765) 2.673 3.841 ( 1.479 1.358 -1.765) 2.673 3.877 ( 2.038 -2.773 -2.815) 4.446 3.877 ( 2.038 2.773 -2.815) 4.446 3.916 ( 3.047 -1.995 1.674) 4.009 3.916 ( 3.047 1.995 1.674) 4.009 3.953 ( 0.216 -3.164 -1.973) 3.735 3.953 ( 0.216 3.164 -1.973) 3.735 4.004 ( -1.374 -1.661 -4.181) 4.704 4.004 ( -1.374 1.661 -4.181) 4.704 4.087 ( -1.524 -0.920 4.384) 4.732 4.087 ( -1.524 0.920 4.384) 4.732 4.179 ( -0.937 -3.303 2.669) 4.349 4.179 ( -0.937 3.303 2.669) 4.349 4.201 ( 0.998 -1.234 0.584) 1.691 4.201 ( 0.998 1.234 0.584) 1.691 4.254 ( -0.387 -1.567 -0.554) 1.706 4.254 ( -0.387 1.567 -0.554) 1.706 4.318 ( -2.307 -2.804 2.984) 4.700 4.318 ( -2.307 2.804 2.984) 4.700 4.393 ( -3.044 -0.864 -0.222) 3.172 4.393 ( -3.044 0.864 -0.222) 3.172 4.445 ( 0.258 -0.957 -3.863) 3.988 4.445 ( 0.258 0.957 -3.863) 3.988 4.477 ( -1.474 -2.623 -1.447) 3.338 4.477 ( -1.474 2.623 -1.447) 3.338 4.541 ( -0.125 -1.347 0.406) 1.413 4.541 ( -0.125 1.347 0.406) 1.413 4.573 ( 0.132 -2.448 -0.077) 2.453 4.573 ( 0.132 2.448 -0.077) 2.453 4.662 ( -0.261 -2.003 -0.108) 2.022 4.662 ( -0.261 2.003 -0.108) 2.022 4.717 ( -1.825 -2.195 -1.009) 3.028 4.717 ( -1.825 2.195 -1.009) 3.028 4.769 ( -1.454 -3.188 0.488) 3.538 4.769 ( -1.454 3.188 0.488) 3.538 4.844 ( -5.124 -1.844 -4.283) 6.928 4.844 ( -5.124 1.844 -4.283) 6.928 4.967 ( -5.460 -0.951 1.961) 5.879 4.967 ( -5.460 0.951 1.961) 5.879 5.053 ( -4.581 -1.226 1.321) 4.923 5.053 ( -4.581 1.226 1.321) 4.923 5.210 ( 2.578 -1.427 0.649) 3.017 5.210 ( 2.578 1.427 0.649) 3.017 5.290 ( 2.255 -1.204 -2.098) 3.307 5.290 ( 2.255 1.204 -2.098) 3.307 5.388 ( -0.108 -0.906 2.313) 2.486 5.388 ( -0.108 0.906 2.313) 2.486 5.450 ( -4.566 -2.059 2.196) 5.469 5.450 ( -4.566 2.059 2.196) 5.469 5.519 ( 2.284 -2.494 1.188) 3.584 5.519 ( 2.284 2.494 1.188) 3.584 5.623 ( 0.876 -1.832 -1.620) 2.597 5.623 ( 0.876 1.832 -1.620) 2.597 5.739 ( 0.470 -2.268 -0.141) 2.320 5.739 ( 0.470 2.268 -0.141) 2.320 5.794 ( 2.335 -0.822 -0.186) 2.483 5.794 ( 2.335 0.822 -0.186) 2.483 5.837 ( 0.923 -2.191 0.330) 2.401 5.837 ( 0.923 2.191 0.330) 2.401 5.854 ( 0.070 -1.321 0.273) 1.351 5.854 ( 0.070 1.321 0.273) 1.351 5.943 ( 0.559 -1.121 1.270) 1.784 5.943 ( 0.559 1.121 1.270) 1.784 6.033 ( -1.001 -0.976 -1.971) 2.417 6.033 ( -1.001 0.976 -1.971) 2.417 6.115 ( -1.267 -2.242 -0.426) 2.610 6.115 ( -1.267 2.242 -0.426) 2.610 6.184 ( -3.270 -1.862 -0.267) 3.772 6.184 ( -3.270 1.862 -0.267) 3.772 6.255 ( -0.718 -2.285 -1.106) 2.638 6.255 ( -0.718 2.285 -1.106) 2.638 6.293 ( -2.192 -0.422 -2.246) 3.167 6.293 ( -2.192 0.422 -2.246) 3.167 6.460 ( -1.354 -2.501 0.132) 2.847 6.460 ( -1.354 2.501 0.132) 2.847 6.512 ( -2.664 -2.581 3.528) 5.119 6.512 ( -2.664 2.581 3.528) 5.119 6.530 ( 0.129 -1.927 -1.072) 2.209 6.530 ( 0.129 1.927 -1.072) 2.209 6.580 ( -0.770 -0.470 0.072) 0.905 6.580 ( -0.770 0.470 0.072) 0.905 6.607 ( 1.287 -1.886 -0.240) 2.296 6.607 ( 1.287 1.886 -0.240) 2.296 6.675 ( -0.787 -1.776 -0.159) 1.949 6.675 ( -0.787 1.776 -0.159) 1.949 6.718 ( 1.374 -1.074 -1.064) 2.043 6.718 ( 1.374 1.074 -1.064) 2.043 6.735 ( 0.499 -2.149 -1.364) 2.594 6.735 ( 0.499 2.149 -1.364) 2.594 8.389 ( 1.631 -2.684 1.287) 3.394 8.389 ( 1.631 2.684 1.287) 3.394 8.435 ( 1.026 -0.509 0.698) 1.341 8.435 ( 1.026 0.509 0.698) 1.341 8.499 ( 3.247 -1.237 -0.874) 3.583 8.499 ( 3.247 1.237 -0.874) 3.583 8.541 ( 3.503 -0.381 -0.706) 3.594 8.541 ( 3.503 0.381 -0.706) 3.594 8.643 ( 3.390 -4.588 1.201) 5.829 8.643 ( 3.390 4.588 1.201) 5.829 8.684 ( 3.698 -6.276 0.358) 7.293 8.684 ( 3.698 6.276 0.358) 7.293 8.749 ( 0.088 -4.568 3.685) 5.870 8.749 ( 0.088 4.568 3.685) 5.870 8.927 ( -1.000 -9.992 -4.328) 10.935 8.927 ( -1.000 9.992 -4.328) 10.935 9.151 ( 1.934 -4.349 3.941) 6.180 9.151 ( 1.934 4.349 3.941) 6.180 9.261 ( 6.335 -4.287 -0.851) 7.696 9.261 ( 6.335 4.287 -0.851) 7.696 9.363 ( 1.416 -8.684 3.033) 9.307 9.363 ( 1.416 8.684 3.033) 9.307 9.537 ( 4.183 -4.824 -4.120) 7.598 9.537 ( 4.183 4.824 -4.120) 7.598 9.737 ( 1.708 -1.224 0.263) 2.118 9.737 ( 1.708 1.224 0.263) 2.118 9.810 ( 0.747 -2.325 0.494) 2.492 9.810 ( 0.747 2.325 0.494) 2.492 9.882 ( -5.717 -5.909 4.484) 9.365 9.882 ( -5.717 5.909 4.484) 9.365 10.090 ( 0.767 -3.443 -3.248) 4.795 10.090 ( 0.767 3.443 -3.248) 4.795 10.266 ( -5.301 -3.351 2.703) 6.830 10.266 ( -5.301 3.351 2.703) 6.830 10.352 ( -7.695 -2.933 3.904) 9.114 10.352 ( -7.695 2.933 3.904) 9.114 10.472 ( -9.475 -2.893 -2.370) 10.186 10.472 ( -9.475 2.893 -2.370) 10.186 10.607 ( -10.948 -3.024 -6.682) 13.178 10.607 ( -10.948 3.024 -6.682) 13.178 13.935 ( 1.845 -1.241 3.444) 4.099 13.935 ( 1.845 1.241 3.444) 4.099 14.037 ( 2.680 -1.681 -0.799) 3.263 14.037 ( 2.680 1.681 -0.799) 3.263 14.117 ( -2.612 -0.703 1.824) 3.262 14.117 ( -2.612 0.703 1.824) 3.262 14.278 ( -3.699 -4.402 -4.860) 7.528 14.278 ( -3.699 4.402 -4.860) 7.528 14.596 ( 1.450 -0.914 1.085) 2.028 14.596 ( 1.450 0.914 1.085) 2.028 14.633 ( 1.616 -0.402 -0.106) 1.669 14.633 ( 1.616 0.402 -0.106) 1.669 14.652 ( 0.979 -1.100 2.190) 2.639 14.652 ( 0.979 1.100 2.190) 2.639 14.768 ( 1.727 -3.644 -0.580) 4.074 14.768 ( 1.727 3.644 -0.580) 4.074 14.909 ( 0.873 -0.120 1.374) 1.632 14.909 ( 0.873 0.120 1.374) 1.632 15.030 ( -5.851 -0.399 -1.565) 6.069 15.030 ( -5.851 0.399 -1.565) 6.069 15.330 ( -13.242 -3.114 -0.783) 13.625 15.330 ( -13.242 3.114 -0.783) 13.625 15.405 ( -14.368 -0.641 -3.526) 14.808 15.405 ( -14.368 0.641 -3.526) 14.808 16.501 ( 0.498 -0.997 0.071) 1.117 16.501 ( 0.498 0.997 0.071) 1.117 16.520 ( 0.101 -0.353 -0.477) 0.602 16.520 ( 0.101 0.353 -0.477) 0.602 16.628 ( 1.093 -0.332 0.734) 1.358 16.628 ( 1.093 0.332 0.734) 1.358 16.649 ( 0.735 -1.077 0.379) 1.358 16.649 ( 0.735 1.077 0.379) 1.358 ======================= Grid point 34 (16/24) ======================= q-point: ( 0.43 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 3.417 -10.228 4.070) 11.527 0.840 ( 3.417 10.228 4.070) 11.527 0.927 ( -3.985 -4.746 4.658) 7.753 0.927 ( -3.985 4.746 4.658) 7.753 1.298 ( 2.437 -2.395 -0.651) 3.479 1.298 ( 2.437 2.395 -0.651) 3.479 1.330 ( 3.970 -2.041 3.207) 5.497 1.330 ( 3.970 2.041 3.207) 5.497 1.358 ( -2.341 -1.175 -0.206) 2.627 1.358 ( -2.341 1.175 -0.206) 2.627 1.390 ( -0.880 -2.157 -1.315) 2.675 1.390 ( -0.880 2.157 -1.315) 2.675 1.539 ( 2.244 -2.077 1.683) 3.490 1.539 ( 2.244 2.077 1.683) 3.490 1.604 ( -3.112 -2.808 2.745) 5.010 1.604 ( -3.112 2.808 2.745) 5.010 1.675 ( 1.695 -1.333 -0.191) 2.165 1.675 ( 1.695 1.333 -0.191) 2.165 1.687 ( -0.247 -2.410 0.352) 2.448 1.687 ( -0.247 2.410 0.352) 2.448 1.775 ( 1.905 -0.905 0.146) 2.114 1.775 ( 1.905 0.905 0.146) 2.114 1.816 ( -2.163 -0.329 -1.619) 2.722 1.816 ( -2.163 0.329 -1.619) 2.722 1.894 ( -1.508 -2.282 3.634) 4.548 1.894 ( -1.508 2.282 3.634) 4.548 1.931 ( -3.701 -4.321 3.812) 6.848 1.931 ( -3.701 4.321 3.812) 6.848 2.009 ( 1.373 -2.992 0.064) 3.293 2.009 ( 1.373 2.992 0.064) 3.293 2.082 ( -4.046 -1.356 -0.936) 4.368 2.082 ( -4.046 1.356 -0.936) 4.368 2.195 ( 2.240 -0.784 -0.155) 2.378 2.195 ( 2.240 0.784 -0.155) 2.378 2.221 ( -1.465 -2.106 -0.186) 2.573 2.221 ( -1.465 2.106 -0.186) 2.573 2.266 ( 3.633 -5.163 -0.225) 6.318 2.266 ( 3.633 5.163 -0.225) 6.318 2.371 ( -3.348 -4.174 -4.149) 6.771 2.371 ( -3.348 4.174 -4.149) 6.771 2.407 ( 3.813 -4.124 0.032) 5.617 2.407 ( 3.813 4.124 0.032) 5.617 2.493 ( -2.728 -5.919 -0.967) 6.588 2.493 ( -2.728 5.919 -0.967) 6.588 2.625 ( 1.274 -2.011 -4.431) 5.030 2.625 ( 1.274 2.011 -4.431) 5.030 2.644 ( -1.501 -3.466 -5.704) 6.841 2.644 ( -1.501 3.466 -5.704) 6.841 2.668 ( 2.096 -1.415 2.911) 3.856 2.668 ( 2.096 1.415 2.911) 3.856 2.705 ( 0.935 -2.080 1.634) 2.806 2.705 ( 0.935 2.080 1.634) 2.806 2.853 ( -0.563 -3.824 2.814) 4.781 2.853 ( -0.563 3.824 2.814) 4.781 2.890 ( -2.554 -4.954 4.985) 7.478 2.890 ( -2.554 4.954 4.985) 7.478 2.954 ( 2.994 -3.170 1.657) 4.664 2.954 ( 2.994 3.170 1.657) 4.664 3.021 ( -1.964 -3.640 1.897) 4.551 3.021 ( -1.964 3.640 1.897) 4.551 3.299 ( 4.219 -3.841 0.792) 5.760 3.299 ( 4.219 3.841 0.792) 5.760 3.332 ( 1.250 -0.798 -1.173) 1.891 3.332 ( 1.250 0.798 -1.173) 1.891 3.413 ( 2.475 -1.393 -0.214) 2.848 3.413 ( 2.475 1.393 -0.214) 2.848 3.462 ( -0.414 -2.015 0.473) 2.111 3.462 ( -0.414 2.015 0.473) 2.111 3.489 ( 2.481 -2.380 -0.202) 3.444 3.489 ( 2.481 2.380 -0.202) 3.444 3.522 ( 0.290 -2.373 0.936) 2.568 3.522 ( 0.290 2.373 0.936) 2.568 3.590 ( 0.813 -2.988 0.196) 3.103 3.590 ( 0.813 2.988 0.196) 3.103 3.628 ( -1.085 -2.215 -1.184) 2.736 3.628 ( -1.085 2.215 -1.184) 2.736 3.788 ( 3.880 -1.918 2.157) 4.836 3.788 ( 3.880 1.918 2.157) 4.836 3.856 ( 0.434 -2.020 1.342) 2.464 3.856 ( 0.434 2.020 1.342) 2.464 3.906 ( -0.510 -1.312 -1.964) 2.416 3.906 ( -0.510 1.312 -1.964) 2.416 3.914 ( -2.480 -2.357 -0.973) 3.557 3.914 ( -2.480 2.357 -0.973) 3.557 4.005 ( 3.801 -2.616 0.568) 4.649 4.005 ( 3.801 2.616 0.568) 4.649 4.020 ( 2.747 -1.610 -1.367) 3.465 4.020 ( 2.747 1.610 -1.367) 3.465 4.083 ( 0.216 -2.580 1.218) 2.862 4.083 ( 0.216 2.580 1.218) 2.862 4.134 ( -4.046 -1.223 2.883) 5.116 4.134 ( -4.046 1.223 2.883) 5.116 4.168 ( -1.588 -2.621 1.243) 3.307 4.168 ( -1.588 2.621 1.243) 3.307 4.224 ( -3.729 -1.359 3.050) 5.006 4.224 ( -3.729 1.359 3.050) 5.006 4.293 ( -0.152 -1.548 1.884) 2.443 4.293 ( -0.152 1.548 1.884) 2.443 4.308 ( -1.645 -3.500 0.629) 3.918 4.308 ( -1.645 3.500 0.629) 3.918 4.454 ( 1.023 -0.772 -3.072) 3.329 4.454 ( 1.023 0.772 -3.072) 3.329 4.472 ( -0.490 -2.755 -2.437) 3.711 4.472 ( -0.490 2.755 -2.437) 3.711 4.562 ( 1.466 -3.342 0.175) 3.653 4.562 ( 1.466 3.342 0.175) 3.653 4.579 ( 0.239 -1.868 0.104) 1.886 4.579 ( 0.239 1.868 0.104) 1.886 4.647 ( -0.079 -2.425 0.570) 2.492 4.647 ( -0.079 2.425 0.570) 2.492 4.710 ( -3.786 -1.116 -0.168) 3.950 4.710 ( -3.786 1.116 -0.168) 3.950 4.737 ( 3.095 -1.459 -3.787) 5.103 4.737 ( 3.095 1.459 -3.787) 5.103 4.812 ( 2.397 -1.156 -2.848) 3.897 4.812 ( 2.397 1.156 -2.848) 3.897 4.849 ( -4.696 -0.586 -1.586) 4.991 4.849 ( -4.696 0.586 -1.586) 4.991 4.926 ( -6.357 -2.361 -2.704) 7.300 4.926 ( -6.357 2.361 -2.704) 7.300 5.267 ( 2.475 -0.482 1.427) 2.897 5.267 ( 2.475 0.482 1.427) 2.897 5.307 ( -0.854 -1.144 0.532) 1.524 5.307 ( -0.854 1.144 0.532) 1.524 5.359 ( -0.624 -0.212 -0.268) 0.711 5.359 ( -0.624 0.212 -0.268) 0.711 5.384 ( -2.084 -1.133 0.391) 2.404 5.384 ( -2.084 1.133 0.391) 2.404 5.613 ( 5.109 -3.286 -0.493) 6.094 5.613 ( 5.109 3.286 -0.493) 6.094 5.666 ( 1.729 -1.794 -1.788) 3.067 5.666 ( 1.729 1.794 -1.788) 3.067 5.740 ( -0.019 -2.494 0.267) 2.508 5.740 ( -0.019 2.494 0.267) 2.508 5.787 ( -2.550 -1.247 0.376) 2.864 5.787 ( -2.550 1.247 0.376) 2.864 5.833 ( 0.268 -0.807 1.430) 1.664 5.833 ( 0.268 0.807 1.430) 1.664 5.859 ( -1.097 -0.942 0.021) 1.446 5.859 ( -1.097 0.942 0.021) 1.446 5.969 ( 1.751 -1.005 -2.105) 2.917 5.969 ( 1.751 1.005 -2.105) 2.917 6.006 ( -1.521 -0.950 -2.600) 3.158 6.006 ( -1.521 0.950 -2.600) 3.158 6.088 ( -0.361 -0.995 0.224) 1.082 6.088 ( -0.361 0.995 0.224) 1.082 6.112 ( -2.600 -0.873 0.072) 2.743 6.112 ( -2.600 0.873 0.072) 2.743 6.248 ( 0.005 -0.647 -2.681) 2.758 6.248 ( 0.005 0.647 -2.681) 2.758 6.257 ( -0.971 -0.426 -2.507) 2.722 6.257 ( -0.971 0.426 -2.507) 2.722 6.436 ( -0.546 -1.186 2.046) 2.427 6.436 ( -0.546 1.186 2.046) 2.427 6.450 ( -1.847 -1.236 3.718) 4.332 6.450 ( -1.847 1.236 3.718) 4.332 6.552 ( 1.071 -0.524 -1.236) 1.717 6.552 ( 1.071 0.524 -1.236) 1.717 6.571 ( -0.613 -1.058 -0.265) 1.251 6.571 ( -0.613 1.058 -0.265) 1.251 6.631 ( 0.899 -2.060 0.324) 2.271 6.631 ( 0.899 2.060 0.324) 2.271 6.650 ( -1.043 -1.793 -0.092) 2.076 6.650 ( -1.043 1.793 -0.092) 2.076 6.744 ( 0.912 -0.087 -1.233) 1.536 6.744 ( 0.912 0.087 -1.233) 1.536 6.750 ( 0.367 -0.797 -1.264) 1.539 6.750 ( 0.367 0.797 -1.264) 1.539 8.416 ( 1.034 -2.763 1.669) 3.390 8.416 ( 1.034 2.763 1.669) 3.390 8.435 ( -0.627 -1.180 1.713) 2.173 8.435 ( -0.627 1.180 1.713) 2.173 8.565 ( 2.435 -1.734 -1.945) 3.566 8.565 ( 2.435 1.734 -1.945) 3.566 8.590 ( 0.444 -2.874 -2.116) 3.596 8.590 ( 0.444 2.874 -2.116) 3.596 8.705 ( 1.734 -3.988 3.114) 5.349 8.705 ( 1.734 3.988 3.114) 5.349 8.725 ( 0.149 -6.027 3.653) 7.049 8.725 ( 0.149 6.027 3.653) 7.049 8.778 ( 3.786 -6.779 1.693) 7.947 8.778 ( 3.786 6.779 1.693) 7.947 8.877 ( -4.111 -12.007 -0.482) 12.701 8.877 ( -4.111 12.007 -0.482) 12.701 9.251 ( 7.111 -4.361 3.025) 8.873 9.251 ( 7.111 4.361 3.025) 8.873 9.353 ( 0.044 -7.377 0.991) 7.444 9.353 ( 0.044 7.377 0.991) 7.444 9.433 ( 4.813 -7.950 -0.040) 9.293 9.433 ( 4.813 7.950 -0.040) 9.293 9.548 ( -4.986 -4.610 -4.410) 8.096 9.548 ( -4.986 4.610 -4.410) 8.096 9.754 ( 0.289 -2.445 1.942) 3.136 9.754 ( 0.289 2.445 1.942) 3.136 9.780 ( -0.021 -0.902 3.105) 3.233 9.780 ( -0.021 0.902 3.105) 3.233 9.893 ( 5.391 -2.931 1.232) 6.258 9.893 ( 5.391 2.931 1.232) 6.258 10.054 ( -7.021 -4.881 -1.770) 8.732 10.054 ( -7.021 4.881 -1.770) 8.732 10.202 ( 2.877 -3.125 0.348) 4.262 10.202 ( 2.877 3.125 0.348) 4.262 10.249 ( -0.865 -2.404 0.055) 2.555 10.249 ( -0.865 2.404 0.055) 2.555 10.293 ( -6.200 -0.684 -0.842) 6.294 10.293 ( -6.200 0.684 -0.842) 6.294 10.372 ( -10.112 -3.440 -4.585) 11.623 10.372 ( -10.112 3.440 -4.585) 11.623 13.985 ( 2.790 -0.875 2.863) 4.092 13.985 ( 2.790 0.875 2.863) 4.092 14.049 ( -2.947 -0.461 2.135) 3.668 14.049 ( -2.947 0.461 2.135) 3.668 14.110 ( 3.392 -0.738 -1.376) 3.734 14.110 ( 3.392 0.738 -1.376) 3.734 14.192 ( -4.112 -2.654 -2.782) 5.629 14.192 ( -4.112 2.654 -2.782) 5.629 14.628 ( 1.303 -0.484 0.765) 1.586 14.628 ( 1.303 0.484 0.765) 1.586 14.645 ( -0.223 -0.715 0.434) 0.866 14.645 ( -0.223 0.715 0.434) 0.866 14.726 ( 5.153 -1.227 0.354) 5.309 14.726 ( 5.153 1.227 0.354) 5.309 14.826 ( -0.130 -2.187 -2.873) 3.614 14.826 ( -0.130 2.187 -2.873) 3.614 14.901 ( 0.565 -0.259 1.332) 1.470 14.901 ( 0.565 0.259 1.332) 1.470 14.976 ( 3.027 -0.656 -0.805) 3.200 14.976 ( 3.027 0.656 -0.805) 3.200 15.070 ( -10.099 -1.672 -0.116) 10.237 15.070 ( -10.099 1.672 -0.116) 10.237 15.135 ( -10.091 -0.563 -2.074) 10.318 15.135 ( -10.091 0.563 -2.074) 10.318 16.509 ( 0.347 -0.907 0.476) 1.082 16.509 ( 0.347 0.907 0.476) 1.082 16.516 ( -0.324 -0.711 0.340) 0.852 16.516 ( -0.324 0.711 0.340) 0.852 16.647 ( 0.682 -0.376 -0.030) 0.779 16.647 ( 0.682 0.376 -0.030) 0.779 16.656 ( -0.107 -0.982 -0.208) 1.009 16.656 ( -0.107 0.982 -0.208) 1.009 ======================= Grid point 42 (17/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 0.000 -17.174) 17.174 0.847 ( 0.000 0.000 17.174) 17.174 0.888 ( 0.000 0.000 -16.823) 16.823 0.888 ( 0.000 0.000 16.823) 16.823 1.214 ( 0.000 0.000 -5.569) 5.569 1.214 ( 0.000 0.000 5.569) 5.569 1.297 ( 0.000 0.000 -7.182) 7.182 1.297 ( 0.000 0.000 7.182) 7.182 1.413 ( 0.000 0.000 -12.145) 12.145 1.413 ( 0.000 0.000 12.145) 12.145 1.506 ( 0.000 0.000 -0.378) 0.378 1.506 ( 0.000 0.000 0.378) 0.378 1.570 ( 0.000 0.000 -8.949) 8.949 1.570 ( 0.000 0.000 8.949) 8.949 1.612 ( 0.000 0.000 -5.259) 5.259 1.612 ( 0.000 0.000 5.259) 5.259 1.651 ( 0.000 0.000 -5.327) 5.327 1.651 ( 0.000 0.000 5.327) 5.327 1.785 ( 0.000 0.000 -6.362) 6.362 1.785 ( 0.000 0.000 6.362) 6.362 1.816 ( 0.000 0.000 -0.765) 0.765 1.816 ( 0.000 0.000 0.765) 0.765 1.842 ( 0.000 0.000 -1.182) 1.182 1.842 ( 0.000 0.000 1.182) 1.182 2.002 ( 0.000 0.000 -3.949) 3.949 2.002 ( 0.000 0.000 3.949) 3.949 2.038 ( 0.000 0.000 -1.240) 1.240 2.038 ( 0.000 0.000 1.240) 1.240 2.054 ( 0.000 0.000 -14.325) 14.325 2.054 ( 0.000 0.000 14.325) 14.325 2.162 ( 0.000 0.000 -7.487) 7.487 2.162 ( 0.000 0.000 7.487) 7.487 2.196 ( 0.000 0.000 -0.492) 0.492 2.196 ( 0.000 0.000 0.492) 0.492 2.217 ( 0.000 0.000 -1.392) 1.392 2.217 ( 0.000 0.000 1.392) 1.392 2.373 ( 0.000 0.000 -2.932) 2.932 2.373 ( 0.000 0.000 2.932) 2.932 2.413 ( 0.000 0.000 -1.910) 1.910 2.413 ( 0.000 0.000 1.910) 1.910 2.458 ( 0.000 0.000 -5.731) 5.731 2.458 ( 0.000 0.000 5.731) 5.731 2.487 ( 0.000 0.000 -3.331) 3.331 2.487 ( 0.000 0.000 3.331) 3.331 2.537 ( 0.000 0.000 -9.190) 9.190 2.537 ( 0.000 0.000 9.190) 9.190 2.635 ( 0.000 0.000 -1.054) 1.054 2.635 ( 0.000 0.000 1.054) 1.054 2.678 ( 0.000 0.000 -1.613) 1.613 2.678 ( 0.000 0.000 1.613) 1.613 2.692 ( 0.000 0.000 -0.581) 0.581 2.692 ( 0.000 0.000 0.581) 0.581 2.817 ( 0.000 0.000 -5.688) 5.688 2.817 ( 0.000 0.000 5.688) 5.688 2.867 ( 0.000 0.000 -2.490) 2.490 2.867 ( 0.000 0.000 2.490) 2.490 2.960 ( 0.000 0.000 -3.369) 3.369 2.960 ( 0.000 0.000 3.369) 3.369 3.069 ( 0.000 0.000 -1.872) 1.872 3.069 ( 0.000 0.000 1.872) 1.872 3.120 ( 0.000 0.000 -4.016) 4.016 3.120 ( 0.000 0.000 4.016) 4.016 3.127 ( 0.000 0.000 -4.332) 4.332 3.127 ( 0.000 0.000 4.332) 4.332 3.183 ( 0.000 0.000 -9.241) 9.241 3.183 ( 0.000 0.000 9.241) 9.241 3.252 ( 0.000 0.000 -3.516) 3.516 3.252 ( 0.000 0.000 3.516) 3.516 3.381 ( 0.000 0.000 -0.512) 0.512 3.381 ( 0.000 0.000 0.512) 0.512 3.433 ( 0.000 0.000 -9.292) 9.292 3.433 ( 0.000 0.000 9.292) 9.292 3.482 ( 0.000 0.000 -7.357) 7.357 3.482 ( 0.000 0.000 7.357) 7.357 3.583 ( 0.000 0.000 -0.491) 0.491 3.583 ( 0.000 0.000 0.491) 0.491 3.730 ( 0.000 0.000 -4.087) 4.087 3.730 ( 0.000 0.000 4.087) 4.087 3.796 ( 0.000 0.000 -1.583) 1.583 3.796 ( 0.000 0.000 1.583) 1.583 3.826 ( 0.000 0.000 -4.440) 4.440 3.826 ( 0.000 0.000 4.440) 4.440 3.901 ( 0.000 0.000 -0.554) 0.554 3.901 ( 0.000 0.000 0.554) 0.554 3.957 ( 0.000 0.000 -3.162) 3.162 3.957 ( 0.000 0.000 3.162) 3.162 4.113 ( 0.000 0.000 -4.373) 4.373 4.113 ( 0.000 0.000 4.373) 4.373 4.122 ( 0.000 0.000 -4.184) 4.184 4.122 ( 0.000 0.000 4.184) 4.184 4.182 ( 0.000 0.000 -0.519) 0.519 4.182 ( 0.000 0.000 0.519) 0.519 4.204 ( 0.000 0.000 -2.293) 2.293 4.204 ( 0.000 0.000 2.293) 2.293 4.235 ( 0.000 0.000 -2.722) 2.722 4.235 ( 0.000 0.000 2.722) 2.722 4.272 ( 0.000 0.000 -4.596) 4.596 4.272 ( 0.000 0.000 4.596) 4.596 4.387 ( 0.000 0.000 -6.131) 6.131 4.387 ( 0.000 0.000 6.131) 6.131 4.486 ( 0.000 0.000 -0.198) 0.198 4.486 ( 0.000 0.000 0.198) 0.198 4.499 ( 0.000 0.000 -1.689) 1.689 4.499 ( 0.000 0.000 1.689) 1.689 4.595 ( 0.000 0.000 -0.319) 0.319 4.595 ( 0.000 0.000 0.319) 0.319 4.656 ( 0.000 0.000 -0.289) 0.289 4.656 ( 0.000 0.000 0.289) 0.289 4.688 ( 0.000 0.000 -3.340) 3.340 4.688 ( 0.000 0.000 3.340) 3.340 4.795 ( 0.000 0.000 -0.478) 0.478 4.795 ( 0.000 0.000 0.478) 0.478 4.810 ( 0.000 0.000 -0.251) 0.251 4.810 ( 0.000 0.000 0.251) 0.251 4.933 ( 0.000 0.000 -2.756) 2.756 4.933 ( 0.000 0.000 2.756) 2.756 4.941 ( 0.000 0.000 -0.063) 0.063 4.941 ( 0.000 0.000 0.063) 0.063 5.194 ( 0.000 0.000 -0.747) 0.747 5.194 ( 0.000 0.000 0.747) 0.747 5.236 ( 0.000 0.000 -2.381) 2.381 5.236 ( 0.000 0.000 2.381) 2.381 5.249 ( 0.000 0.000 -4.631) 4.631 5.249 ( 0.000 0.000 4.631) 4.631 5.450 ( 0.000 0.000 -2.874) 2.874 5.450 ( 0.000 0.000 2.874) 2.874 5.485 ( 0.000 0.000 -0.701) 0.701 5.485 ( 0.000 0.000 0.701) 0.701 5.634 ( 0.000 0.000 -0.871) 0.871 5.634 ( 0.000 0.000 0.871) 0.871 5.666 ( 0.000 0.000 -0.909) 0.909 5.666 ( 0.000 0.000 0.909) 0.909 5.668 ( 0.000 0.000 -2.783) 2.783 5.668 ( 0.000 0.000 2.783) 2.783 5.777 ( 0.000 0.000 -0.103) 0.103 5.777 ( 0.000 0.000 0.103) 0.103 5.832 ( 0.000 0.000 -0.592) 0.592 5.832 ( 0.000 0.000 0.592) 0.592 5.906 ( 0.000 0.000 -7.277) 7.277 5.906 ( 0.000 0.000 7.277) 7.277 6.015 ( 0.000 0.000 -1.079) 1.079 6.015 ( 0.000 0.000 1.079) 1.079 6.040 ( 0.000 0.000 -2.538) 2.538 6.040 ( 0.000 0.000 2.538) 2.538 6.129 ( 0.000 0.000 -0.934) 0.934 6.129 ( 0.000 0.000 0.934) 0.934 6.150 ( 0.000 0.000 -1.790) 1.790 6.150 ( 0.000 0.000 1.790) 1.790 6.296 ( 0.000 0.000 -2.834) 2.834 6.296 ( 0.000 0.000 2.834) 2.834 6.312 ( 0.000 0.000 -1.525) 1.525 6.312 ( 0.000 0.000 1.525) 1.525 6.453 ( 0.000 0.000 -0.724) 0.724 6.453 ( 0.000 0.000 0.724) 0.724 6.547 ( 0.000 0.000 -0.815) 0.815 6.547 ( 0.000 0.000 0.815) 0.815 6.565 ( 0.000 0.000 -0.409) 0.409 6.565 ( 0.000 0.000 0.409) 0.409 6.569 ( 0.000 0.000 -1.006) 1.006 6.569 ( 0.000 0.000 1.006) 1.006 6.604 ( 0.000 0.000 -0.823) 0.823 6.604 ( 0.000 0.000 0.823) 0.823 6.652 ( 0.000 0.000 -3.085) 3.085 6.652 ( 0.000 0.000 3.085) 3.085 6.696 ( 0.000 0.000 -3.459) 3.459 6.696 ( 0.000 0.000 3.459) 3.459 6.758 ( 0.000 0.000 -0.126) 0.126 6.758 ( 0.000 0.000 0.126) 0.126 8.295 ( 0.000 0.000 -0.438) 0.438 8.295 ( 0.000 0.000 0.438) 0.438 8.363 ( 0.000 0.000 -1.375) 1.375 8.363 ( 0.000 0.000 1.375) 1.375 8.429 ( 0.000 0.000 -2.137) 2.137 8.429 ( 0.000 0.000 2.137) 2.137 8.431 ( 0.000 0.000 -0.239) 0.239 8.431 ( 0.000 0.000 0.239) 0.239 8.584 ( 0.000 0.000 -2.728) 2.728 8.584 ( 0.000 0.000 2.728) 2.728 8.598 ( 0.000 0.000 -1.561) 1.561 8.598 ( 0.000 0.000 1.561) 1.561 8.717 ( 0.000 0.000 -0.297) 0.297 8.717 ( 0.000 0.000 0.297) 0.297 8.790 ( 0.000 0.000 -1.927) 1.927 8.790 ( 0.000 0.000 1.927) 1.927 9.065 ( 0.000 0.000 -6.396) 6.396 9.065 ( 0.000 0.000 6.396) 6.396 9.113 ( 0.000 0.000 -0.797) 0.797 9.113 ( 0.000 0.000 0.797) 0.797 9.514 ( 0.000 0.000 -2.157) 2.157 9.514 ( 0.000 0.000 2.157) 2.157 9.569 ( 0.000 0.000 -8.613) 8.613 9.569 ( 0.000 0.000 8.613) 8.613 9.596 ( 0.000 0.000 -4.246) 4.246 9.596 ( 0.000 0.000 4.246) 4.246 9.749 ( 0.000 0.000 -0.655) 0.655 9.749 ( 0.000 0.000 0.655) 0.655 9.913 ( 0.000 0.000 -5.026) 5.026 9.913 ( 0.000 0.000 5.026) 5.026 10.093 ( 0.000 0.000 -0.609) 0.609 10.093 ( 0.000 0.000 0.609) 0.609 10.496 ( 0.000 0.000 -6.874) 6.874 10.496 ( 0.000 0.000 6.874) 6.874 10.515 ( 0.000 0.000 -0.183) 0.183 10.515 ( 0.000 0.000 0.183) 0.183 10.775 ( 0.000 0.000 -8.450) 8.450 10.775 ( 0.000 0.000 8.450) 8.450 10.787 ( 0.000 0.000 -1.623) 1.623 10.787 ( 0.000 0.000 1.623) 1.623 13.913 ( 0.000 0.000 -0.426) 0.426 13.913 ( 0.000 0.000 0.426) 0.426 14.036 ( 0.000 0.000 -0.087) 0.087 14.036 ( 0.000 0.000 0.087) 0.087 14.159 ( 0.000 0.000 -1.378) 1.378 14.159 ( 0.000 0.000 1.378) 1.378 14.266 ( 0.000 0.000 -3.868) 3.868 14.266 ( 0.000 0.000 3.868) 3.868 14.593 ( 0.000 0.000 -0.365) 0.365 14.593 ( 0.000 0.000 0.365) 0.365 14.596 ( 0.000 0.000 -0.346) 0.346 14.596 ( 0.000 0.000 0.346) 0.346 14.791 ( 0.000 0.000 -2.463) 2.463 14.791 ( 0.000 0.000 2.463) 2.463 14.814 ( 0.000 0.000 -1.770) 1.770 14.814 ( 0.000 0.000 1.770) 1.770 14.963 ( 0.000 0.000 -6.495) 6.495 14.963 ( 0.000 0.000 6.495) 6.495 14.977 ( 0.000 0.000 -9.845) 9.845 14.977 ( 0.000 0.000 9.845) 9.845 15.754 ( 0.000 0.000 -1.684) 1.684 15.754 ( 0.000 0.000 1.684) 1.684 15.759 ( 0.000 0.000 -2.277) 2.277 15.759 ( 0.000 0.000 2.277) 2.277 16.473 ( 0.000 0.000 -0.714) 0.714 16.473 ( 0.000 0.000 0.714) 0.714 16.478 ( 0.000 0.000 -0.045) 0.045 16.478 ( 0.000 0.000 0.045) 0.045 16.617 ( 0.000 0.000 -0.380) 0.380 16.617 ( 0.000 0.000 0.380) 0.380 16.639 ( 0.000 0.000 -1.629) 1.629 16.639 ( 0.000 0.000 1.629) 1.629 ======================= Grid point 44 (18/24) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 2.948 0.000 -14.326) 14.627 0.883 ( 2.948 0.000 14.326) 14.627 1.022 ( 9.864 0.000 -11.325) 15.018 1.022 ( 9.864 0.000 11.325) 15.018 1.150 ( -4.741 0.000 -4.259) 6.373 1.150 ( -4.741 0.000 4.259) 6.373 1.314 ( 0.908 0.000 -7.188) 7.245 1.314 ( 0.908 0.000 7.188) 7.245 1.369 ( -3.396 0.000 -1.207) 3.604 1.369 ( -3.396 0.000 1.207) 3.604 1.415 ( -4.279 0.000 -10.229) 11.088 1.415 ( -4.279 0.000 10.229) 11.088 1.568 ( 0.497 0.000 -1.581) 1.657 1.568 ( 0.497 0.000 1.581) 1.657 1.633 ( -1.296 0.000 -1.488) 1.973 1.633 ( -1.296 0.000 1.488) 1.973 1.723 ( 6.622 0.000 -6.154) 9.041 1.723 ( 6.622 0.000 6.154) 9.041 1.769 ( -2.828 0.000 -2.665) 3.886 1.769 ( -2.828 0.000 2.665) 3.886 1.813 ( -1.295 0.000 -2.467) 2.786 1.813 ( -1.295 0.000 2.467) 2.786 1.833 ( 0.641 0.000 -0.047) 0.643 1.833 ( 0.641 0.000 0.047) 0.643 1.959 ( -3.050 0.000 -1.099) 3.242 1.959 ( -3.050 0.000 1.099) 3.242 2.015 ( -1.051 0.000 -2.127) 2.373 2.015 ( -1.051 0.000 2.127) 2.373 2.044 ( -1.802 0.000 -8.573) 8.760 2.044 ( -1.802 0.000 8.573) 8.760 2.152 ( 0.234 0.000 -3.244) 3.253 2.152 ( 0.234 0.000 3.244) 3.253 2.217 ( -0.965 0.000 -0.781) 1.241 2.217 ( -0.965 0.000 0.781) 1.241 2.251 ( 0.407 0.000 -1.627) 1.677 2.251 ( 0.407 0.000 1.627) 1.677 2.363 ( 0.200 0.000 -4.292) 4.297 2.363 ( 0.200 0.000 4.292) 4.297 2.404 ( -1.116 0.000 -0.875) 1.418 2.404 ( -1.116 0.000 0.875) 1.418 2.426 ( -3.654 0.000 -4.596) 5.871 2.426 ( -3.654 0.000 4.596) 5.871 2.480 ( -1.593 0.000 -1.897) 2.477 2.480 ( -1.593 0.000 1.897) 2.477 2.515 ( 3.878 0.000 -1.196) 4.058 2.515 ( 3.878 0.000 1.196) 4.058 2.582 ( -3.073 0.000 -1.155) 3.283 2.582 ( -3.073 0.000 1.155) 3.283 2.648 ( -0.504 0.000 -3.195) 3.235 2.648 ( -0.504 0.000 3.195) 3.235 2.729 ( -0.763 0.000 -6.868) 6.910 2.729 ( -0.763 0.000 6.868) 6.910 2.815 ( 2.490 0.000 -2.511) 3.536 2.815 ( 2.490 0.000 2.511) 3.536 2.911 ( 3.763 0.000 -0.942) 3.879 2.911 ( 3.763 0.000 0.942) 3.879 3.000 ( 0.089 0.000 -2.489) 2.491 3.000 ( 0.089 0.000 2.489) 2.491 3.081 ( -0.327 0.000 -0.290) 0.437 3.081 ( -0.327 0.000 0.290) 0.437 3.140 ( 3.443 0.000 -3.328) 4.788 3.140 ( 3.443 0.000 3.328) 4.788 3.208 ( 2.074 0.000 -11.738) 11.920 3.208 ( 2.074 0.000 11.738) 11.920 3.214 ( 5.677 0.000 -0.129) 5.678 3.214 ( 5.677 0.000 0.129) 5.678 3.289 ( 3.515 0.000 -1.813) 3.955 3.289 ( 3.515 0.000 1.813) 3.955 3.360 ( -1.854 0.000 -1.391) 2.318 3.360 ( -1.854 0.000 1.391) 2.318 3.439 ( 2.149 0.000 -1.629) 2.696 3.439 ( 2.149 0.000 1.629) 2.696 3.530 ( 3.646 0.000 -7.613) 8.441 3.530 ( 3.646 0.000 7.613) 8.441 3.615 ( 2.971 0.000 -1.003) 3.136 3.615 ( 2.971 0.000 1.003) 3.136 3.708 ( -2.704 0.000 -1.389) 3.040 3.708 ( -2.704 0.000 1.389) 3.040 3.755 ( -1.276 0.000 -2.989) 3.250 3.755 ( -1.276 0.000 2.989) 3.250 3.865 ( 2.786 0.000 -4.023) 4.893 3.865 ( 2.786 0.000 4.023) 4.893 3.899 ( 1.147 0.000 -1.129) 1.609 3.899 ( 1.147 0.000 1.129) 1.609 3.983 ( -0.517 0.000 -3.513) 3.551 3.983 ( -0.517 0.000 3.513) 3.551 4.069 ( -2.694 0.000 -0.429) 2.728 4.069 ( -2.694 0.000 0.429) 2.728 4.117 ( -1.067 0.000 -2.682) 2.886 4.117 ( -1.067 0.000 2.682) 2.886 4.160 ( 0.649 0.000 -3.444) 3.505 4.160 ( 0.649 0.000 3.444) 3.505 4.212 ( -0.643 0.000 -2.011) 2.111 4.212 ( -0.643 0.000 2.011) 2.111 4.235 ( -0.121 0.000 -2.638) 2.641 4.235 ( -0.121 0.000 2.638) 2.641 4.301 ( 2.531 0.000 -3.758) 4.531 4.301 ( 2.531 0.000 3.758) 4.531 4.394 ( 0.146 0.000 -5.154) 5.157 4.394 ( 0.146 0.000 5.154) 5.157 4.445 ( -2.200 0.000 -0.900) 2.377 4.445 ( -2.200 0.000 0.900) 2.377 4.524 ( 0.634 0.000 -1.200) 1.358 4.524 ( 0.634 0.000 1.200) 1.358 4.558 ( -2.760 0.000 -0.202) 2.767 4.558 ( -2.760 0.000 0.202) 2.767 4.618 ( -2.953 0.000 -0.268) 2.965 4.618 ( -2.953 0.000 0.268) 2.965 4.672 ( -0.931 0.000 -2.320) 2.500 4.672 ( -0.931 0.000 2.320) 2.500 4.751 ( -1.328 0.000 -0.701) 1.502 4.751 ( -1.328 0.000 0.701) 1.502 4.842 ( -2.371 0.000 -4.193) 4.817 4.842 ( -2.371 0.000 4.193) 4.817 4.888 ( -3.373 0.000 -0.810) 3.469 4.888 ( -3.373 0.000 0.810) 3.469 5.004 ( 6.454 0.000 -1.117) 6.549 5.004 ( 6.454 0.000 1.117) 6.549 5.161 ( -4.202 0.000 -2.436) 4.857 5.161 ( -4.202 0.000 2.436) 4.857 5.202 ( -2.614 0.000 -2.442) 3.577 5.202 ( -2.614 0.000 2.442) 3.577 5.259 ( 0.743 0.000 -0.188) 0.767 5.259 ( 0.743 0.000 0.188) 0.767 5.452 ( 0.308 0.000 -1.740) 1.768 5.452 ( 0.308 0.000 1.740) 1.768 5.464 ( -1.672 0.000 -1.047) 1.973 5.464 ( -1.672 0.000 1.047) 1.973 5.589 ( -4.110 0.000 -0.745) 4.177 5.589 ( -4.110 0.000 0.745) 4.177 5.641 ( -0.597 0.000 -0.845) 1.035 5.641 ( -0.597 0.000 0.845) 1.035 5.713 ( 2.812 0.000 -0.686) 2.894 5.713 ( 2.812 0.000 0.686) 2.894 5.770 ( 0.103 0.000 -0.437) 0.449 5.770 ( 0.103 0.000 0.437) 0.449 5.826 ( -3.359 0.000 -0.965) 3.495 5.826 ( -3.359 0.000 0.965) 3.495 5.879 ( 1.260 0.000 -0.390) 1.319 5.879 ( 1.260 0.000 0.390) 1.319 5.984 ( -1.741 0.000 -2.463) 3.016 5.984 ( -1.741 0.000 2.463) 3.016 6.045 ( -1.328 0.000 -0.730) 1.516 6.045 ( -1.328 0.000 0.730) 1.516 6.101 ( 0.191 0.000 -2.614) 2.621 6.101 ( 0.191 0.000 2.614) 2.621 6.188 ( 0.802 0.000 -2.567) 2.689 6.188 ( 0.802 0.000 2.567) 2.689 6.268 ( -1.936 0.000 -3.109) 3.663 6.268 ( -1.936 0.000 3.109) 3.663 6.317 ( -0.578 0.000 -1.040) 1.190 6.317 ( -0.578 0.000 1.040) 1.190 6.447 ( -0.372 0.000 -0.146) 0.399 6.447 ( -0.372 0.000 0.146) 0.399 6.536 ( -1.229 0.000 -1.078) 1.635 6.536 ( -1.229 0.000 1.078) 1.635 6.556 ( -0.272 0.000 -0.844) 0.887 6.556 ( -0.272 0.000 0.844) 0.887 6.590 ( 0.481 0.000 -0.981) 1.093 6.590 ( 0.481 0.000 0.981) 1.093 6.603 ( 1.762 0.000 -0.019) 1.762 6.603 ( 1.762 0.000 0.019) 1.762 6.663 ( -0.888 0.000 -3.266) 3.384 6.663 ( -0.888 0.000 3.266) 3.384 6.706 ( 1.332 0.000 -0.770) 1.539 6.706 ( 1.332 0.000 0.770) 1.539 6.742 ( -1.502 0.000 -3.152) 3.491 6.742 ( -1.502 0.000 3.152) 3.491 8.348 ( 3.845 0.000 -1.113) 4.003 8.348 ( 3.845 0.000 1.113) 4.003 8.388 ( 2.237 0.000 -1.231) 2.553 8.388 ( 2.237 0.000 1.231) 2.553 8.431 ( 1.752 0.000 -0.482) 1.817 8.431 ( 1.752 0.000 0.482) 1.817 8.491 ( 4.058 0.000 -1.377) 4.286 8.491 ( 4.058 0.000 1.377) 4.286 8.562 ( -0.767 0.000 -0.095) 0.773 8.562 ( -0.767 0.000 0.095) 0.773 8.650 ( 1.851 0.000 -1.924) 2.670 8.650 ( 1.851 0.000 1.924) 2.670 8.745 ( 4.702 0.000 -0.086) 4.703 8.745 ( 4.702 0.000 0.086) 4.703 8.848 ( 3.337 0.000 -1.433) 3.632 8.848 ( 3.337 0.000 1.433) 3.632 9.036 ( -0.842 0.000 -4.875) 4.947 9.036 ( -0.842 0.000 4.875) 4.947 9.165 ( 3.667 0.000 -2.983) 4.727 9.165 ( 3.667 0.000 2.983) 4.727 9.395 ( -1.941 0.000 -0.495) 2.003 9.395 ( -1.941 0.000 0.495) 2.003 9.585 ( -0.812 0.000 -4.168) 4.247 9.585 ( -0.812 0.000 4.168) 4.247 9.743 ( 5.568 0.000 -7.042) 8.977 9.743 ( 5.568 0.000 7.042) 8.977 9.754 ( 0.225 0.000 -0.887) 0.916 9.754 ( 0.225 0.000 0.887) 0.916 9.917 ( 0.788 0.000 -5.263) 5.322 9.917 ( 0.788 0.000 5.263) 5.322 10.076 ( -1.349 0.000 -1.626) 2.113 10.076 ( -1.349 0.000 1.626) 2.113 10.427 ( -5.276 0.000 -1.738) 5.555 10.427 ( -5.276 0.000 1.738) 5.555 10.504 ( -2.111 0.000 -5.410) 5.807 10.504 ( -2.111 0.000 5.410) 5.807 10.652 ( -10.054 0.000 -5.981) 11.699 10.652 ( -10.054 0.000 5.981) 11.699 10.724 ( -6.392 0.000 -0.862) 6.450 10.724 ( -6.392 0.000 0.862) 6.450 13.932 ( 1.678 0.000 -0.971) 1.939 13.932 ( 1.678 0.000 0.971) 1.939 14.034 ( -0.064 0.000 -0.914) 0.916 14.034 ( -0.064 0.000 0.914) 0.916 14.157 ( -0.210 0.000 -1.448) 1.464 14.157 ( -0.210 0.000 1.448) 1.464 14.251 ( -1.471 0.000 -4.384) 4.624 14.251 ( -1.471 0.000 4.384) 4.624 14.598 ( 0.576 0.000 -0.563) 0.805 14.598 ( 0.576 0.000 0.563) 0.805 14.605 ( 0.624 0.000 -0.710) 0.945 14.605 ( 0.624 0.000 0.710) 0.945 14.704 ( -3.941 0.000 -2.463) 4.647 14.704 ( -3.941 0.000 2.463) 4.647 14.792 ( -2.398 0.000 -2.101) 3.188 14.792 ( -2.398 0.000 2.101) 3.188 14.982 ( 0.716 0.000 -5.500) 5.547 14.982 ( 0.716 0.000 5.500) 5.547 14.996 ( 0.114 0.000 -7.955) 7.956 14.996 ( 0.114 0.000 7.955) 7.956 15.613 ( -11.845 0.000 -3.558) 12.368 15.613 ( -11.845 0.000 3.558) 12.368 15.633 ( -10.907 0.000 -0.382) 10.913 15.633 ( -10.907 0.000 0.382) 10.913 16.483 ( 0.834 0.000 -0.930) 1.249 16.483 ( 0.834 0.000 0.930) 1.249 16.493 ( 1.095 0.000 -0.040) 1.096 16.493 ( 1.095 0.000 0.040) 1.096 16.627 ( 0.700 0.000 -0.148) 0.715 16.627 ( 0.700 0.000 0.148) 0.715 16.644 ( 0.420 0.000 -1.213) 1.284 16.644 ( 0.420 0.000 1.213) 1.284 ======================= Grid point 46 (19/24) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.312 0.000 -14.249) 14.253 0.917 ( 0.312 0.000 14.249) 14.253 1.045 ( -4.722 0.000 -0.715) 4.776 1.045 ( -4.722 0.000 0.715) 4.776 1.230 ( 8.238 0.000 -5.631) 9.978 1.230 ( 8.238 0.000 5.631) 9.978 1.287 ( -1.841 0.000 -4.552) 4.911 1.287 ( -1.841 0.000 4.552) 4.911 1.356 ( -0.628 0.000 -6.178) 6.210 1.356 ( -0.628 0.000 6.178) 6.210 1.372 ( 2.296 0.000 -3.255) 3.983 1.372 ( 2.296 0.000 3.255) 3.983 1.592 ( -1.422 0.000 -3.536) 3.811 1.592 ( -1.422 0.000 3.536) 3.811 1.621 ( 2.856 0.000 -3.443) 4.473 1.621 ( 2.856 0.000 3.443) 4.473 1.649 ( -6.508 0.000 -0.900) 6.570 1.649 ( -6.508 0.000 0.900) 6.570 1.786 ( -1.433 0.000 -1.070) 1.789 1.786 ( -1.433 0.000 1.070) 1.789 1.818 ( -0.427 0.000 -0.711) 0.829 1.818 ( -0.427 0.000 0.711) 0.829 1.876 ( 4.180 0.000 -2.134) 4.693 1.876 ( 4.180 0.000 2.134) 4.693 1.930 ( 0.404 0.000 -5.611) 5.626 1.930 ( 0.404 0.000 5.611) 5.626 1.958 ( -4.407 0.000 -0.232) 4.413 1.958 ( -4.407 0.000 0.232) 4.413 2.015 ( -1.052 0.000 -3.819) 3.962 2.015 ( -1.052 0.000 3.819) 3.962 2.128 ( -3.687 0.000 -3.067) 4.796 2.128 ( -3.687 0.000 3.067) 4.796 2.153 ( -1.445 0.000 -0.667) 1.591 2.153 ( -1.445 0.000 0.667) 1.591 2.198 ( -2.907 0.000 -1.606) 3.321 2.198 ( -2.907 0.000 1.606) 3.321 2.352 ( -2.178 0.000 -3.790) 4.371 2.352 ( -2.178 0.000 3.790) 4.371 2.355 ( -1.690 0.000 -4.020) 4.360 2.355 ( -1.690 0.000 4.020) 4.360 2.402 ( -0.958 0.000 -1.771) 2.014 2.402 ( -0.958 0.000 1.771) 2.014 2.489 ( 2.396 0.000 -4.374) 4.987 2.489 ( 2.396 0.000 4.374) 4.987 2.546 ( 0.750 0.000 -6.468) 6.511 2.546 ( 0.750 0.000 6.468) 6.511 2.611 ( -0.447 0.000 -1.111) 1.198 2.611 ( -0.447 0.000 1.111) 1.198 2.668 ( 6.579 0.000 -3.619) 7.509 2.668 ( 6.579 0.000 3.619) 7.509 2.753 ( 1.211 0.000 -4.456) 4.617 2.753 ( 1.211 0.000 4.456) 4.617 2.836 ( -1.322 0.000 -5.188) 5.354 2.836 ( -1.322 0.000 5.188) 5.354 2.908 ( -3.887 0.000 -2.347) 4.540 2.908 ( -3.887 0.000 2.347) 4.540 3.025 ( 3.782 0.000 -6.603) 7.609 3.025 ( 3.782 0.000 6.603) 7.609 3.116 ( 2.065 0.000 -3.806) 4.330 3.116 ( 2.065 0.000 3.806) 4.330 3.198 ( 1.567 0.000 -3.777) 4.089 3.198 ( 1.567 0.000 3.777) 4.089 3.217 ( -1.123 0.000 -6.964) 7.054 3.217 ( -1.123 0.000 6.964) 7.054 3.318 ( 4.503 0.000 -1.987) 4.922 3.318 ( 4.503 0.000 1.987) 4.922 3.356 ( 3.840 0.000 -3.592) 5.258 3.356 ( 3.840 0.000 3.592) 5.258 3.411 ( 6.770 0.000 -0.911) 6.831 3.411 ( 6.770 0.000 0.911) 6.831 3.515 ( 3.358 0.000 -2.355) 4.102 3.515 ( 3.358 0.000 2.355) 4.102 3.623 ( 2.596 0.000 -5.427) 6.015 3.623 ( 2.596 0.000 5.427) 6.015 3.630 ( -0.146 0.000 -0.534) 0.553 3.630 ( -0.146 0.000 0.534) 0.553 3.705 ( 3.676 0.000 -3.144) 4.838 3.705 ( 3.676 0.000 3.144) 4.838 3.771 ( 1.001 0.000 -3.270) 3.420 3.771 ( 1.001 0.000 3.270) 3.420 3.893 ( -1.134 0.000 -0.328) 1.180 3.893 ( -1.134 0.000 0.328) 1.180 3.931 ( 1.660 0.000 -1.718) 2.389 3.931 ( 1.660 0.000 1.718) 2.389 3.966 ( 0.005 0.000 -1.426) 1.426 3.966 ( 0.005 0.000 1.426) 1.426 4.002 ( -0.572 0.000 -2.849) 2.906 4.002 ( -0.572 0.000 2.849) 2.906 4.143 ( 2.397 0.000 -2.025) 3.138 4.143 ( 2.397 0.000 2.025) 3.138 4.169 ( -0.360 0.000 -4.881) 4.894 4.169 ( -0.360 0.000 4.881) 4.894 4.209 ( -0.825 0.000 -1.402) 1.626 4.209 ( -0.825 0.000 1.402) 1.626 4.247 ( 2.781 0.000 -3.375) 4.373 4.247 ( 2.781 0.000 3.375) 4.373 4.331 ( -4.227 0.000 -5.304) 6.782 4.331 ( -4.227 0.000 5.304) 6.782 4.349 ( 0.023 0.000 -2.030) 2.030 4.349 ( 0.023 0.000 2.030) 2.030 4.452 ( 1.537 0.000 -1.946) 2.480 4.452 ( 1.537 0.000 1.946) 2.480 4.465 ( -4.259 0.000 -2.259) 4.821 4.465 ( -4.259 0.000 2.259) 4.821 4.523 ( -1.611 0.000 -0.026) 1.611 4.523 ( -1.611 0.000 0.026) 1.611 4.580 ( 0.228 0.000 -2.216) 2.228 4.580 ( 0.228 0.000 2.216) 2.228 4.657 ( -0.322 0.000 -0.933) 0.987 4.657 ( -0.322 0.000 0.933) 0.987 4.724 ( -3.711 0.000 -2.835) 4.670 4.724 ( -3.711 0.000 2.835) 4.670 4.756 ( -2.161 0.000 -0.789) 2.301 4.756 ( -2.161 0.000 0.789) 2.301 4.801 ( -4.396 0.000 -2.107) 4.875 4.801 ( -4.396 0.000 2.107) 4.875 5.033 ( -7.286 0.000 -2.351) 7.655 5.033 ( -7.286 0.000 2.351) 7.655 5.050 ( -7.890 0.000 -0.242) 7.893 5.050 ( -7.890 0.000 0.242) 7.893 5.176 ( 5.433 0.000 -0.890) 5.506 5.176 ( 5.433 0.000 0.890) 5.506 5.286 ( 1.215 0.000 -0.215) 1.234 5.286 ( 1.215 0.000 0.215) 1.234 5.425 ( -2.324 0.000 -1.145) 2.591 5.425 ( -2.324 0.000 1.145) 2.591 5.457 ( -1.260 0.000 -1.166) 1.717 5.457 ( -1.260 0.000 1.166) 1.717 5.513 ( -0.583 0.000 -0.384) 0.698 5.513 ( -0.583 0.000 0.384) 0.698 5.647 ( 1.582 0.000 -1.069) 1.910 5.647 ( 1.582 0.000 1.069) 1.910 5.735 ( -2.713 0.000 -3.277) 4.254 5.735 ( -2.713 0.000 3.277) 4.254 5.788 ( 1.970 0.000 -0.013) 1.970 5.788 ( 1.970 0.000 0.013) 1.970 5.801 ( 2.484 0.000 -0.136) 2.488 5.801 ( 2.484 0.000 0.136) 2.488 5.915 ( 0.921 0.000 -1.943) 2.151 5.915 ( 0.921 0.000 1.943) 2.151 5.952 ( -1.158 0.000 -3.566) 3.749 5.952 ( -1.158 0.000 3.566) 3.749 5.992 ( -2.878 0.000 -2.020) 3.516 5.992 ( -2.878 0.000 2.020) 3.516 6.098 ( -0.976 0.000 -2.659) 2.833 6.098 ( -0.976 0.000 2.659) 2.833 6.180 ( -1.421 0.000 -0.914) 1.690 6.180 ( -1.421 0.000 0.914) 1.690 6.229 ( -1.574 0.000 -2.254) 2.749 6.229 ( -1.574 0.000 2.254) 2.749 6.274 ( -2.987 0.000 -0.743) 3.078 6.274 ( -2.987 0.000 0.743) 3.078 6.445 ( 0.324 0.000 -2.035) 2.061 6.445 ( 0.324 0.000 2.035) 2.061 6.516 ( -0.580 0.000 -2.413) 2.482 6.516 ( -0.580 0.000 2.413) 2.482 6.543 ( -1.081 0.000 -1.754) 2.060 6.543 ( -1.081 0.000 1.754) 2.060 6.597 ( -0.592 0.000 -2.111) 2.193 6.597 ( -0.592 0.000 2.111) 2.193 6.620 ( 0.031 0.000 -1.937) 1.938 6.620 ( 0.031 0.000 1.937) 1.938 6.673 ( 2.392 0.000 -0.175) 2.398 6.673 ( 2.392 0.000 0.175) 2.398 6.687 ( -2.613 0.000 -4.095) 4.857 6.687 ( -2.613 0.000 4.095) 4.857 6.738 ( 0.973 0.000 -0.547) 1.116 6.738 ( 0.973 0.000 0.547) 1.116 8.398 ( 1.563 0.000 -2.396) 2.860 8.398 ( 1.563 0.000 2.396) 2.860 8.462 ( 3.339 0.000 -0.969) 3.477 8.462 ( 3.339 0.000 0.969) 3.477 8.506 ( 3.879 0.000 -1.008) 4.008 8.506 ( 3.879 0.000 1.008) 4.008 8.539 ( 0.513 0.000 -0.379) 0.638 8.539 ( 0.513 0.000 0.379) 0.638 8.602 ( 4.052 0.000 -2.182) 4.602 8.602 ( 4.052 0.000 2.182) 4.602 8.666 ( 0.751 0.000 -0.335) 0.823 8.666 ( 0.751 0.000 0.335) 0.823 8.836 ( -0.380 0.000 -1.019) 1.087 8.836 ( -0.380 0.000 1.019) 1.087 8.935 ( 8.602 0.000 -2.994) 9.109 8.935 ( 8.602 0.000 2.994) 9.109 9.077 ( 3.283 0.000 -3.324) 4.672 9.077 ( 3.283 0.000 3.324) 4.672 9.264 ( 5.467 0.000 -4.246) 6.922 9.264 ( 5.467 0.000 4.246) 6.922 9.408 ( 0.854 0.000 -2.702) 2.834 9.408 ( 0.854 0.000 2.702) 2.834 9.577 ( 1.416 0.000 -4.157) 4.392 9.577 ( 1.416 0.000 4.157) 4.392 9.731 ( -3.117 0.000 -0.203) 3.124 9.731 ( -3.117 0.000 0.203) 3.124 9.796 ( 1.837 0.000 -3.076) 3.583 9.796 ( 1.837 0.000 3.076) 3.583 9.939 ( 0.123 0.000 -4.784) 4.786 9.939 ( 0.123 0.000 4.784) 4.786 10.050 ( -0.661 0.000 -4.157) 4.209 10.050 ( -0.661 0.000 4.157) 4.209 10.296 ( -6.247 0.000 -0.016) 6.247 10.296 ( -6.247 0.000 0.016) 6.247 10.391 ( -11.096 0.000 -4.069) 11.818 10.391 ( -11.096 0.000 4.069) 11.818 10.432 ( -6.207 0.000 -5.975) 8.615 10.432 ( -6.207 0.000 5.975) 8.615 10.532 ( -10.818 0.000 -1.538) 10.927 10.532 ( -10.818 0.000 1.538) 10.927 13.980 ( 2.754 0.000 -2.246) 3.554 13.980 ( 2.754 0.000 2.246) 3.554 14.038 ( 0.538 0.000 -2.187) 2.253 14.038 ( 0.538 0.000 2.187) 2.253 14.144 ( -1.144 0.000 -1.695) 2.045 14.144 ( -1.144 0.000 1.695) 2.045 14.204 ( -2.899 0.000 -5.015) 5.793 14.204 ( -2.899 0.000 5.015) 5.793 14.612 ( 0.793 0.000 -0.370) 0.875 14.612 ( 0.793 0.000 0.370) 0.875 14.628 ( 1.596 0.000 -0.496) 1.671 14.628 ( 1.596 0.000 0.496) 1.671 14.669 ( 0.722 0.000 -2.392) 2.499 14.669 ( 0.722 0.000 2.392) 2.499 14.770 ( 0.702 0.000 -3.804) 3.868 14.770 ( 0.702 0.000 3.804) 3.868 14.953 ( -2.518 0.000 -0.726) 2.621 14.953 ( -2.518 0.000 0.726) 2.621 14.982 ( -1.525 0.000 -1.310) 2.010 14.982 ( -1.525 0.000 1.310) 2.010 15.321 ( -14.012 0.000 -2.912) 14.312 15.321 ( -14.012 0.000 2.912) 14.312 15.358 ( -13.452 0.000 -0.664) 13.469 15.358 ( -13.452 0.000 0.664) 13.469 16.502 ( 0.789 0.000 -0.852) 1.161 16.502 ( 0.789 0.000 0.852) 1.161 16.514 ( 0.717 0.000 -0.531) 0.892 16.514 ( 0.717 0.000 0.531) 0.892 16.639 ( 0.395 0.000 -0.598) 0.716 16.639 ( 0.395 0.000 0.598) 0.716 16.654 ( 0.336 0.000 -0.926) 0.985 16.654 ( 0.336 0.000 0.926) 0.985 ======================= Grid point 48 (20/24) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 1.578 0.000 -9.530) 9.660 0.927 ( 1.578 0.000 9.530) 9.660 0.986 ( -2.211 0.000 -5.679) 6.094 0.986 ( -2.211 0.000 5.679) 6.094 1.234 ( 1.326 0.000 -2.061) 2.451 1.234 ( 1.326 0.000 2.061) 2.451 1.322 ( -3.152 0.000 -0.889) 3.275 1.322 ( -3.152 0.000 0.889) 3.275 1.383 ( 2.638 0.000 -3.831) 4.651 1.383 ( 2.638 0.000 3.831) 4.651 1.422 ( -0.853 0.000 -0.761) 1.143 1.422 ( -0.853 0.000 0.761) 1.143 1.552 ( 2.800 0.000 -0.404) 2.829 1.552 ( 2.800 0.000 0.404) 2.829 1.604 ( 1.356 0.000 -3.651) 3.894 1.604 ( 1.356 0.000 3.651) 3.894 1.659 ( 0.479 0.000 -2.055) 2.110 1.659 ( 0.479 0.000 2.055) 2.110 1.732 ( -4.397 0.000 -1.337) 4.596 1.732 ( -4.397 0.000 1.337) 4.596 1.812 ( -0.692 0.000 -1.261) 1.438 1.812 ( -0.692 0.000 1.261) 1.438 1.827 ( -4.338 0.000 -5.000) 6.620 1.827 ( -4.338 0.000 5.000) 6.620 1.915 ( 0.895 0.000 -2.961) 3.093 1.915 ( 0.895 0.000 2.961) 3.093 1.941 ( -0.856 0.000 -3.801) 3.896 1.941 ( -0.856 0.000 3.801) 3.896 2.008 ( 1.299 0.000 -1.845) 2.257 2.008 ( 1.299 0.000 1.845) 2.257 2.068 ( -4.148 0.000 -0.774) 4.220 2.068 ( -4.148 0.000 0.774) 4.220 2.137 ( 3.289 0.000 -2.536) 4.153 2.137 ( 3.289 0.000 2.536) 4.153 2.205 ( -0.615 0.000 -1.641) 1.752 2.205 ( -0.615 0.000 1.641) 1.752 2.310 ( -0.131 0.000 -3.196) 3.199 2.310 ( -0.131 0.000 3.196) 3.199 2.329 ( -0.532 0.000 -0.489) 0.723 2.329 ( -0.532 0.000 0.489) 0.723 2.415 ( 1.885 0.000 -1.115) 2.190 2.415 ( 1.885 0.000 1.115) 2.190 2.480 ( -3.482 0.000 -3.206) 4.733 2.480 ( -3.482 0.000 3.206) 4.733 2.563 ( 2.870 0.000 -4.782) 5.577 2.563 ( 2.870 0.000 4.782) 5.577 2.640 ( -1.752 0.000 -3.921) 4.295 2.640 ( -1.752 0.000 3.921) 4.295 2.741 ( 0.267 0.000 -4.496) 4.504 2.741 ( 0.267 0.000 4.496) 4.504 2.761 ( 0.454 0.000 -0.672) 0.811 2.761 ( 0.454 0.000 0.672) 0.811 2.798 ( 2.502 0.000 -0.855) 2.644 2.798 ( 2.502 0.000 0.855) 2.644 2.868 ( -3.025 0.000 -2.006) 3.630 2.868 ( -3.025 0.000 2.006) 3.630 3.084 ( 3.350 0.000 -8.163) 8.824 3.084 ( 3.350 0.000 8.163) 8.824 3.141 ( -0.572 0.000 -6.891) 6.915 3.141 ( -0.572 0.000 6.891) 6.915 3.184 ( -1.075 0.000 -5.395) 5.501 3.184 ( -1.075 0.000 5.395) 5.501 3.193 ( -1.532 0.000 -4.393) 4.652 3.193 ( -1.532 0.000 4.393) 4.652 3.430 ( 5.409 0.000 -1.061) 5.512 3.430 ( 5.409 0.000 1.061) 5.512 3.503 ( 4.331 0.000 -0.856) 4.414 3.503 ( 4.331 0.000 0.856) 4.414 3.532 ( 2.266 0.000 -1.463) 2.697 3.532 ( 2.266 0.000 1.463) 2.697 3.555 ( 4.674 0.000 -0.857) 4.752 3.555 ( 4.674 0.000 0.857) 4.752 3.602 ( -0.684 0.000 -2.118) 2.226 3.602 ( -0.684 0.000 2.118) 2.226 3.652 ( -3.132 0.000 -0.939) 3.269 3.652 ( -3.132 0.000 0.939) 3.269 3.781 ( 1.905 0.000 -3.133) 3.667 3.781 ( 1.905 0.000 3.133) 3.667 3.792 ( 2.809 0.000 -0.673) 2.889 3.792 ( 2.809 0.000 0.673) 2.889 3.907 ( 0.221 0.000 -3.365) 3.372 3.907 ( 0.221 0.000 3.365) 3.372 3.953 ( 1.393 0.000 -4.175) 4.401 3.953 ( 1.393 0.000 4.175) 4.402 3.957 ( 2.050 0.000 -0.344) 2.079 3.957 ( 2.050 0.000 0.344) 2.079 4.059 ( 3.186 0.000 -1.369) 3.467 4.059 ( 3.186 0.000 1.369) 3.467 4.126 ( -2.549 0.000 -2.985) 3.925 4.126 ( -2.549 0.000 2.985) 3.925 4.142 ( -7.073 0.000 -0.172) 7.075 4.142 ( -7.073 0.000 0.172) 7.075 4.201 ( 1.114 0.000 -5.349) 5.464 4.201 ( 1.114 0.000 5.349) 5.464 4.232 ( -1.580 0.000 -1.094) 1.922 4.232 ( -1.580 0.000 1.094) 1.922 4.316 ( 2.359 0.000 -2.403) 3.368 4.316 ( 2.359 0.000 2.403) 3.368 4.343 ( -0.525 0.000 -4.442) 4.472 4.343 ( -0.525 0.000 4.442) 4.473 4.411 ( 0.664 0.000 -1.756) 1.877 4.411 ( 0.664 0.000 1.756) 1.877 4.464 ( -1.955 0.000 -1.732) 2.612 4.464 ( -1.955 0.000 1.732) 2.612 4.516 ( 2.311 0.000 -0.171) 2.317 4.516 ( 2.311 0.000 0.171) 2.317 4.597 ( -3.076 0.000 -2.659) 4.066 4.597 ( -3.076 0.000 2.659) 4.066 4.618 ( 0.126 0.000 -0.151) 0.197 4.618 ( 0.126 0.000 0.151) 0.197 4.673 ( -0.768 0.000 -1.816) 1.971 4.673 ( -0.768 0.000 1.816) 1.971 4.713 ( 0.608 0.000 -1.998) 2.088 4.713 ( 0.608 0.000 1.998) 2.088 4.786 ( 2.416 0.000 -1.520) 2.854 4.786 ( 2.416 0.000 1.520) 2.854 4.850 ( -8.663 0.000 -1.488) 8.789 4.850 ( -8.663 0.000 1.488) 8.789 4.885 ( -6.064 0.000 -1.890) 6.352 4.885 ( -6.064 0.000 1.890) 6.352 5.277 ( 3.477 0.000 -0.159) 3.480 5.277 ( 3.477 0.000 0.159) 3.480 5.304 ( 0.485 0.000 -0.641) 0.804 5.304 ( 0.485 0.000 0.641) 0.804 5.371 ( -1.758 0.000 -2.037) 2.691 5.371 ( -1.758 0.000 2.037) 2.691 5.395 ( -3.404 0.000 -0.328) 3.420 5.395 ( -3.404 0.000 0.328) 3.420 5.568 ( 4.177 0.000 -1.590) 4.469 5.568 ( 4.177 0.000 1.590) 4.469 5.658 ( -3.819 0.000 -1.824) 4.232 5.658 ( -3.819 0.000 1.824) 4.232 5.724 ( 4.851 0.000 -0.061) 4.852 5.724 ( 4.851 0.000 0.061) 4.852 5.818 ( -1.278 0.000 -1.323) 1.840 5.818 ( -1.278 0.000 1.323) 1.840 5.855 ( 1.813 0.000 -0.174) 1.822 5.855 ( 1.813 0.000 0.174) 1.822 5.874 ( -2.027 0.000 -1.359) 2.441 5.874 ( -2.027 0.000 1.359) 2.441 5.943 ( -0.529 0.000 -1.428) 1.523 5.943 ( -0.529 0.000 1.428) 1.523 5.955 ( -0.838 0.000 -0.157) 0.852 5.955 ( -0.838 0.000 0.157) 0.852 6.089 ( 1.043 0.000 -2.127) 2.369 6.089 ( 1.043 0.000 2.127) 2.369 6.134 ( -2.544 0.000 -0.695) 2.637 6.134 ( -2.543 0.000 0.695) 2.637 6.205 ( -0.472 0.000 -0.829) 0.954 6.205 ( -0.472 0.000 0.829) 0.954 6.218 ( -1.781 0.000 -0.254) 1.799 6.218 ( -1.781 0.000 0.254) 1.799 6.460 ( 1.065 0.000 -4.023) 4.161 6.460 ( 1.065 0.000 4.023) 4.161 6.494 ( -1.943 0.000 -4.130) 4.565 6.494 ( -1.943 0.000 4.130) 4.565 6.531 ( 0.888 0.000 -1.845) 2.048 6.531 ( 0.888 0.000 1.845) 2.048 6.565 ( -1.871 0.000 -2.878) 3.432 6.565 ( -1.871 0.000 2.878) 3.433 6.634 ( 0.756 0.000 -2.021) 2.158 6.634 ( 0.756 0.000 2.021) 2.158 6.649 ( -0.851 0.000 -3.123) 3.236 6.649 ( -0.851 0.000 3.123) 3.236 6.723 ( 1.884 0.000 -0.011) 1.884 6.723 ( 1.884 0.000 0.011) 1.884 6.747 ( -0.300 0.000 -0.302) 0.426 6.747 ( -0.300 0.000 0.302) 0.426 8.436 ( 2.017 0.000 -2.279) 3.043 8.436 ( 2.017 0.000 2.279) 3.043 8.478 ( -1.599 0.000 -1.806) 2.412 8.478 ( -1.599 0.000 1.806) 2.412 8.557 ( 3.092 0.000 -2.649) 4.072 8.557 ( 3.092 0.000 2.649) 4.072 8.594 ( 1.235 0.000 -1.585) 2.010 8.594 ( 1.235 0.000 1.585) 2.010 8.638 ( 0.633 0.000 -0.116) 0.644 8.638 ( 0.633 0.000 0.116) 0.644 8.670 ( -1.488 0.000 -0.464) 1.559 8.670 ( -1.488 0.000 0.464) 1.559 8.891 ( 6.287 0.000 -2.221) 6.667 8.891 ( 6.287 0.000 2.221) 6.667 9.019 ( -3.423 0.000 -6.458) 7.309 9.019 ( -3.423 0.000 6.458) 7.309 9.187 ( 7.817 0.000 -0.977) 7.878 9.187 ( 7.817 0.000 0.977) 7.878 9.320 ( -3.370 0.000 -0.716) 3.446 9.320 ( -3.370 0.000 0.716) 3.446 9.436 ( 5.611 0.000 -2.692) 6.223 9.436 ( 5.611 0.000 2.692) 6.223 9.592 ( -6.450 0.000 -1.943) 6.736 9.592 ( -6.450 0.000 1.943) 6.736 9.711 ( 6.967 0.000 -0.439) 6.981 9.711 ( 6.967 0.000 0.439) 6.981 9.869 ( -2.932 0.000 -4.536) 5.401 9.869 ( -2.932 0.000 4.536) 5.401 9.897 ( 3.831 0.000 -3.575) 5.240 9.897 ( 3.831 0.000 3.575) 5.240 10.032 ( -3.361 0.000 -5.629) 6.556 10.032 ( -3.361 0.000 5.629) 6.556 10.203 ( -2.434 0.000 -2.591) 3.555 10.203 ( -2.434 0.000 2.591) 3.555 10.208 ( -3.102 0.000 -0.101) 3.104 10.208 ( -3.102 0.000 0.101) 3.104 10.298 ( -5.502 0.000 -2.512) 6.048 10.298 ( -5.502 0.000 2.512) 6.048 10.327 ( -6.482 0.000 -1.151) 6.584 10.327 ( -6.482 0.000 1.151) 6.584 14.044 ( 3.005 0.000 -3.447) 4.573 14.044 ( 3.005 0.000 3.447) 4.573 14.059 ( 1.276 0.000 -2.399) 2.717 14.059 ( 1.276 0.000 2.399) 2.717 14.111 ( -1.541 0.000 -2.250) 2.727 14.111 ( -1.541 0.000 2.250) 2.727 14.134 ( -3.320 0.000 -4.668) 5.728 14.134 ( -3.320 0.000 4.668) 5.728 14.636 ( 1.240 0.000 -0.632) 1.392 14.636 ( 1.240 0.000 0.632) 1.392 14.650 ( 0.167 0.000 -0.391) 0.425 14.650 ( 0.167 0.000 0.391) 0.425 14.731 ( 4.361 0.000 -0.891) 4.451 14.731 ( 4.361 0.000 0.891) 4.451 14.795 ( -0.177 0.000 -3.006) 3.011 14.795 ( -0.177 0.000 3.006) 3.011 14.921 ( 0.998 0.000 -1.520) 1.819 14.921 ( 0.998 0.000 1.520) 1.819 14.955 ( -0.323 0.000 -2.303) 2.326 14.955 ( -0.323 0.000 2.303) 2.326 15.071 ( -7.827 0.000 -1.095) 7.903 15.071 ( -7.827 0.000 1.095) 7.903 15.106 ( -9.177 0.000 -0.089) 9.177 15.106 ( -9.177 0.000 0.089) 9.177 16.515 ( 0.481 0.000 -0.867) 0.991 16.515 ( 0.481 0.000 0.867) 0.991 16.521 ( -0.009 0.000 -0.842) 0.842 16.521 ( -0.009 0.000 0.842) 0.842 16.646 ( 0.364 0.000 -0.613) 0.713 16.646 ( 0.364 0.000 0.613) 0.713 16.654 ( -0.284 0.000 -0.869) 0.914 16.654 ( -0.284 0.000 0.869) 0.914 ======================= Grid point 56 (21/24) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 0.000 -7.691 -10.109) 12.701 1.024 ( 0.000 7.691 -10.109) 12.701 1.024 ( 0.000 -7.691 10.109) 12.701 1.024 ( 0.000 7.691 10.109) 12.701 1.145 ( 0.000 -11.920 -7.737) 14.211 1.145 ( 0.000 -11.920 7.737) 14.211 1.145 ( 0.000 11.920 -7.737) 14.211 1.145 ( 0.000 11.920 7.737) 14.211 1.454 ( 0.000 -3.969 -6.932) 7.988 1.454 ( 0.000 3.969 -6.932) 7.988 1.454 ( 0.000 -3.969 6.932) 7.988 1.454 ( 0.000 3.969 6.932) 7.988 1.582 ( 0.000 -1.090 -2.313) 2.557 1.582 ( 0.000 1.090 -2.313) 2.557 1.582 ( 0.000 -1.090 2.313) 2.557 1.582 ( 0.000 1.090 2.313) 2.557 1.754 ( 0.000 -4.199 -6.461) 7.706 1.754 ( 0.000 4.199 -6.461) 7.706 1.754 ( 0.000 -4.199 6.461) 7.706 1.754 ( 0.000 4.199 6.461) 7.706 1.829 ( 0.000 -1.071 -1.177) 1.592 1.829 ( 0.000 1.071 -1.177) 1.592 1.829 ( 0.000 -1.071 1.177) 1.592 1.829 ( 0.000 1.071 1.177) 1.592 1.986 ( 0.000 -0.949 -5.994) 6.069 1.986 ( 0.000 0.949 -5.994) 6.069 1.986 ( 0.000 -0.949 5.994) 6.069 1.986 ( 0.000 0.949 5.994) 6.069 2.065 ( 0.000 -2.481 -9.482) 9.801 2.065 ( 0.000 2.481 -9.482) 9.801 2.065 ( 0.000 -2.481 9.482) 9.801 2.065 ( 0.000 2.481 9.482) 9.801 2.226 ( 0.000 -0.229 -3.619) 3.626 2.226 ( 0.000 0.229 -3.619) 3.626 2.226 ( 0.000 -0.229 3.619) 3.626 2.226 ( 0.000 0.229 3.619) 3.626 2.364 ( 0.000 -0.254 -1.772) 1.790 2.364 ( 0.000 0.254 -1.772) 1.790 2.364 ( 0.000 -0.254 1.772) 1.790 2.364 ( 0.000 0.254 1.772) 1.790 2.480 ( 0.000 -1.080 -4.832) 4.951 2.480 ( 0.000 1.080 -4.832) 4.951 2.480 ( 0.000 -1.080 4.832) 4.951 2.480 ( 0.000 1.080 4.832) 4.951 2.557 ( 0.000 -2.884 -7.643) 8.169 2.557 ( 0.000 2.884 -7.643) 8.169 2.557 ( 0.000 -2.884 7.643) 8.169 2.557 ( 0.000 2.884 7.643) 8.169 2.696 ( 0.000 -0.923 -6.310) 6.377 2.696 ( 0.000 0.923 -6.310) 6.377 2.696 ( 0.000 -0.923 6.310) 6.377 2.696 ( 0.000 0.923 6.310) 6.377 2.867 ( 0.000 -0.463 -4.667) 4.690 2.867 ( 0.000 0.463 -4.667) 4.690 2.867 ( 0.000 -0.463 4.667) 4.690 2.867 ( 0.000 0.463 4.667) 4.690 3.050 ( 0.000 -2.030 -1.967) 2.827 3.050 ( 0.000 2.030 -1.967) 2.827 3.050 ( 0.000 -2.030 1.967) 2.827 3.050 ( 0.000 2.030 1.967) 2.827 3.126 ( 0.000 -0.236 -2.214) 2.227 3.126 ( 0.000 0.236 -2.214) 2.227 3.126 ( 0.000 -0.236 2.214) 2.227 3.126 ( 0.000 0.236 2.214) 2.227 3.281 ( 0.000 -0.844 -2.286) 2.437 3.281 ( 0.000 0.844 -2.286) 2.437 3.281 ( 0.000 -0.844 2.286) 2.437 3.281 ( 0.000 0.844 2.286) 2.437 3.379 ( 0.000 -3.651 -7.931) 8.730 3.379 ( 0.000 3.651 -7.931) 8.730 3.379 ( 0.000 -3.651 7.931) 8.730 3.379 ( 0.000 3.651 7.931) 8.730 3.570 ( 0.000 -8.027 -2.882) 8.529 3.570 ( 0.000 -8.027 2.882) 8.529 3.570 ( 0.000 8.027 -2.882) 8.529 3.570 ( 0.000 8.027 2.882) 8.529 3.671 ( 0.000 -2.151 -4.618) 5.094 3.671 ( 0.000 2.151 -4.618) 5.094 3.671 ( 0.000 -2.151 4.618) 5.094 3.671 ( 0.000 2.151 4.618) 5.094 3.887 ( 0.000 -4.436 -5.183) 6.822 3.887 ( 0.000 4.436 -5.183) 6.822 3.887 ( 0.000 -4.436 5.183) 6.822 3.887 ( 0.000 4.436 5.183) 6.822 4.032 ( 0.000 -3.561 -1.251) 3.775 4.032 ( 0.000 -3.561 1.251) 3.775 4.032 ( 0.000 3.561 -1.251) 3.775 4.032 ( 0.000 3.561 1.251) 3.775 4.109 ( 0.000 -0.969 -3.340) 3.478 4.109 ( 0.000 0.969 -3.340) 3.478 4.109 ( 0.000 -0.969 3.340) 3.478 4.109 ( 0.000 0.969 3.340) 3.478 4.214 ( 0.000 -1.114 -5.039) 5.161 4.214 ( 0.000 1.114 -5.039) 5.161 4.214 ( 0.000 -1.114 5.039) 5.161 4.214 ( 0.000 1.114 5.039) 5.161 4.313 ( 0.000 -3.935 -4.888) 6.275 4.313 ( 0.000 3.935 -4.888) 6.275 4.313 ( 0.000 -3.935 4.888) 6.275 4.313 ( 0.000 3.935 4.888) 6.275 4.545 ( 0.000 -2.900 -2.002) 3.524 4.545 ( 0.000 2.900 -2.002) 3.524 4.545 ( 0.000 -2.900 2.002) 3.524 4.545 ( 0.000 2.900 2.002) 3.524 4.626 ( 0.000 -4.846 -3.506) 5.981 4.626 ( 0.000 4.846 -3.506) 5.981 4.626 ( 0.000 -4.846 3.506) 5.981 4.626 ( 0.000 4.846 3.506) 5.981 4.736 ( 0.000 -4.260 -0.845) 4.343 4.736 ( 0.000 -4.260 0.845) 4.343 4.736 ( 0.000 4.260 -0.845) 4.343 4.736 ( 0.000 4.260 0.845) 4.343 4.898 ( 0.000 -3.318 -3.441) 4.780 4.898 ( 0.000 3.318 -3.441) 4.780 4.898 ( 0.000 -3.318 3.441) 4.780 4.898 ( 0.000 3.318 3.441) 4.780 5.049 ( 0.000 -9.111 -1.760) 9.279 5.049 ( 0.000 -9.111 1.760) 9.279 5.049 ( 0.000 9.111 -1.760) 9.279 5.049 ( 0.000 9.111 1.760) 9.279 5.246 ( 0.000 -0.244 -3.578) 3.586 5.246 ( 0.000 0.244 -3.578) 3.586 5.246 ( 0.000 -0.244 3.578) 3.586 5.246 ( 0.000 0.244 3.578) 3.586 5.463 ( 0.000 -1.095 -2.778) 2.986 5.463 ( 0.000 1.095 -2.778) 2.986 5.463 ( 0.000 -1.095 2.778) 2.986 5.463 ( 0.000 1.095 2.778) 2.986 5.672 ( 0.000 -0.386 -0.500) 0.631 5.672 ( 0.000 0.386 -0.500) 0.631 5.672 ( 0.000 -0.386 0.500) 0.631 5.672 ( 0.000 0.386 0.500) 0.631 5.746 ( 0.000 -7.168 -1.337) 7.291 5.746 ( 0.000 -7.168 1.337) 7.291 5.746 ( 0.000 7.168 -1.337) 7.291 5.746 ( 0.000 7.168 1.337) 7.291 5.812 ( 0.000 -2.937 -2.829) 4.078 5.812 ( 0.000 2.937 -2.829) 4.078 5.812 ( 0.000 -2.937 2.829) 4.078 5.812 ( 0.000 2.937 2.829) 4.078 6.020 ( 0.000 -0.962 -1.455) 1.744 6.020 ( 0.000 0.962 -1.455) 1.744 6.020 ( 0.000 -0.962 1.455) 1.744 6.020 ( 0.000 0.962 1.455) 1.744 6.148 ( 0.000 -0.668 -2.729) 2.810 6.148 ( 0.000 0.668 -2.729) 2.810 6.148 ( 0.000 -0.668 2.729) 2.810 6.148 ( 0.000 0.668 2.729) 2.810 6.305 ( 0.000 -0.485 -1.099) 1.201 6.305 ( 0.000 0.485 -1.099) 1.201 6.305 ( 0.000 -0.485 1.099) 1.201 6.305 ( 0.000 0.485 1.099) 1.201 6.493 ( 0.000 -3.133 -1.054) 3.306 6.493 ( 0.000 -3.133 1.054) 3.306 6.493 ( 0.000 3.133 -1.054) 3.306 6.493 ( 0.000 3.133 1.054) 3.306 6.560 ( 0.000 -1.068 -0.654) 1.252 6.560 ( 0.000 -1.068 0.654) 1.252 6.560 ( 0.000 1.068 -0.654) 1.252 6.560 ( 0.000 1.068 0.654) 1.252 6.642 ( 0.000 -1.650 -0.424) 1.704 6.642 ( 0.000 -1.650 0.424) 1.704 6.642 ( 0.000 1.650 -0.424) 1.704 6.642 ( 0.000 1.650 0.424) 1.704 6.740 ( 0.000 -2.028 -3.111) 3.714 6.740 ( 0.000 2.028 -3.111) 3.714 6.740 ( 0.000 -2.028 3.111) 3.714 6.740 ( 0.000 2.028 3.111) 3.714 8.325 ( 0.000 -2.355 -0.306) 2.375 8.325 ( 0.000 -2.355 0.306) 2.375 8.325 ( 0.000 2.355 -0.306) 2.375 8.325 ( 0.000 2.355 0.306) 2.375 8.446 ( 0.000 -0.111 -2.087) 2.090 8.446 ( 0.000 0.111 -2.087) 2.090 8.446 ( 0.000 -0.111 2.087) 2.090 8.446 ( 0.000 0.111 2.087) 2.090 8.519 ( 0.000 -0.009 -0.645) 0.646 8.519 ( 0.000 0.009 -0.645) 0.646 8.519 ( 0.000 -0.009 0.645) 0.646 8.519 ( 0.000 0.009 0.645) 0.646 8.832 ( 0.000 -2.713 -4.246) 5.039 8.832 ( 0.000 2.713 -4.246) 5.039 8.832 ( 0.000 -2.713 4.246) 5.039 8.832 ( 0.000 2.713 4.246) 5.039 9.093 ( 0.000 -1.766 -4.055) 4.423 9.093 ( 0.000 1.766 -4.055) 4.423 9.093 ( 0.000 -1.766 4.055) 4.423 9.093 ( 0.000 1.766 4.055) 4.423 9.529 ( 0.000 -1.737 -1.820) 2.516 9.529 ( 0.000 1.737 -1.820) 2.516 9.529 ( 0.000 -1.737 1.820) 2.516 9.529 ( 0.000 1.737 1.820) 2.516 9.658 ( 0.000 -5.554 -3.823) 6.743 9.658 ( 0.000 5.554 -3.823) 6.743 9.658 ( 0.000 -5.554 3.823) 6.743 9.658 ( 0.000 5.554 3.823) 6.743 10.021 ( 0.000 -5.576 -1.398) 5.748 10.021 ( 0.000 -5.576 1.398) 5.748 10.021 ( 0.000 5.576 -1.398) 5.748 10.021 ( 0.000 5.576 1.398) 5.748 10.504 ( 0.000 -0.595 -5.414) 5.446 10.504 ( 0.000 0.595 -5.414) 5.446 10.504 ( 0.000 -0.595 5.414) 5.446 10.504 ( 0.000 0.595 5.414) 5.446 10.784 ( 0.000 -0.410 -6.051) 6.065 10.784 ( 0.000 0.410 -6.051) 6.065 10.784 ( 0.000 -0.410 6.051) 6.065 10.784 ( 0.000 0.410 6.051) 6.065 13.958 ( 0.000 -3.592 -1.294) 3.818 13.958 ( 0.000 -3.592 1.294) 3.818 13.958 ( 0.000 3.592 -1.294) 3.818 13.958 ( 0.000 3.592 1.294) 3.818 14.226 ( 0.000 -3.106 -3.683) 4.818 14.226 ( 0.000 3.106 -3.683) 4.818 14.226 ( 0.000 -3.106 3.683) 4.818 14.226 ( 0.000 3.106 3.683) 4.818 14.596 ( 0.000 -0.121 -0.202) 0.235 14.596 ( 0.000 0.121 -0.202) 0.235 14.596 ( 0.000 -0.121 0.202) 0.235 14.596 ( 0.000 0.121 0.202) 0.235 14.806 ( 0.000 -0.791 -1.523) 1.717 14.806 ( 0.000 0.791 -1.523) 1.717 14.806 ( 0.000 -0.791 1.523) 1.717 14.806 ( 0.000 0.791 1.523) 1.717 14.965 ( 0.000 -0.419 -8.528) 8.538 14.965 ( 0.000 0.419 -8.528) 8.538 14.965 ( 0.000 -0.419 8.528) 8.538 14.965 ( 0.000 0.419 8.528) 8.538 15.756 ( 0.000 -0.188 -2.038) 2.046 15.756 ( 0.000 0.188 -2.038) 2.046 15.756 ( 0.000 -0.188 2.038) 2.046 15.756 ( 0.000 0.188 2.038) 2.046 16.475 ( 0.000 -0.167 -0.561) 0.585 16.475 ( 0.000 0.167 -0.561) 0.585 16.475 ( 0.000 -0.167 0.561) 0.585 16.475 ( 0.000 0.167 0.561) 0.585 16.629 ( 0.000 -0.719 -1.175) 1.377 16.629 ( 0.000 0.719 -1.175) 1.377 16.629 ( 0.000 -0.719 1.175) 1.377 16.629 ( 0.000 0.719 1.175) 1.377 ======================= Grid point 60 (22/24) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -2.026 -8.708 -11.009) 14.182 0.974 ( -2.026 8.490 -10.933) 13.990 0.974 ( -2.026 -8.490 10.933) 13.990 0.974 ( -2.026 8.708 11.009) 14.182 1.202 ( 3.112 -7.556 -8.542) 11.822 1.202 ( 3.112 6.533 -8.159) 10.906 1.202 ( 3.112 -6.533 8.159) 10.906 1.202 ( 3.112 7.556 8.542) 11.822 1.438 ( -2.274 -2.023 -5.590) 6.364 1.438 ( -2.274 1.958 -5.579) 6.335 1.438 ( -2.274 -1.958 5.579) 6.335 1.438 ( -2.274 2.023 5.590) 6.364 1.598 ( 1.580 -2.531 -2.898) 4.159 1.598 ( 1.580 -0.493 -2.379) 2.898 1.598 ( 1.580 0.493 2.379) 2.898 1.598 ( 1.580 2.531 2.898) 4.159 1.755 ( -0.972 -2.146 -3.322) 4.072 1.755 ( -0.972 1.958 -3.270) 3.933 1.755 ( -0.972 -1.958 3.270) 3.933 1.755 ( -0.972 2.146 3.322) 4.072 1.834 ( 1.051 -1.216 -3.814) 4.139 1.834 ( 1.051 1.041 -3.792) 4.070 1.834 ( 1.051 -1.041 3.792) 4.070 1.834 ( 1.051 1.216 3.814) 4.139 1.949 ( -1.755 -3.112 -6.351) 7.287 1.949 ( -1.755 2.522 -6.234) 6.950 1.949 ( -1.755 -2.522 6.234) 6.950 1.949 ( -1.755 3.112 6.351) 7.287 2.070 ( -0.020 -2.325 -8.440) 8.755 2.070 ( -0.020 2.274 -8.434) 8.735 2.070 ( -0.020 -2.274 8.434) 8.735 2.070 ( -0.020 2.325 8.440) 8.755 2.253 ( 1.289 -1.505 -3.069) 3.653 2.253 ( 1.289 1.453 -3.058) 3.622 2.253 ( 1.289 -1.453 3.058) 3.622 2.253 ( 1.289 1.505 3.069) 3.653 2.365 ( 0.383 -1.932 -2.508) 3.189 2.365 ( 0.383 0.024 -2.153) 2.186 2.365 ( 0.383 -0.024 2.153) 2.186 2.365 ( 0.383 1.932 2.508) 3.189 2.447 ( -2.364 -1.816 -2.688) 4.014 2.447 ( -2.364 1.701 -2.654) 3.940 2.447 ( -2.364 -1.701 2.654) 3.940 2.447 ( -2.364 1.816 2.688) 4.014 2.534 ( -2.221 -2.588 -4.834) 5.916 2.534 ( -2.221 1.466 -4.620) 5.331 2.534 ( -2.221 -1.466 4.620) 5.331 2.534 ( -2.221 2.588 4.834) 5.916 2.687 ( 1.501 -2.963 -5.167) 6.143 2.687 ( 1.501 2.319 -5.019) 5.729 2.687 ( 1.501 -2.319 5.019) 5.729 2.687 ( 1.501 2.963 5.167) 6.143 2.854 ( -2.026 -2.202 -4.594) 5.483 2.854 ( -2.026 0.964 -4.400) 4.939 2.854 ( -2.026 -0.964 4.400) 4.939 2.854 ( -2.026 2.202 4.594) 5.483 3.091 ( 1.262 -0.947 -3.152) 3.525 3.091 ( 1.262 0.824 -3.137) 3.480 3.091 ( 1.262 -0.824 3.137) 3.480 3.091 ( 1.262 0.947 3.152) 3.525 3.174 ( 4.634 -2.330 -3.391) 6.197 3.174 ( 4.634 2.004 -3.297) 6.030 3.174 ( 4.634 -2.004 3.297) 6.030 3.174 ( 4.634 2.330 3.391) 6.197 3.285 ( 1.005 -3.599 -1.563) 4.050 3.285 ( 1.005 -2.903 -0.658) 3.142 3.285 ( 1.005 2.903 0.658) 3.142 3.285 ( 1.005 3.599 1.563) 4.050 3.420 ( 3.201 -1.962 -5.237) 6.443 3.420 ( 3.201 1.913 -5.229) 6.422 3.420 ( 3.201 -1.913 5.229) 6.422 3.420 ( 3.201 1.962 5.237) 6.443 3.546 ( -0.737 -5.909 -2.892) 6.620 3.546 ( -0.737 -4.021 -0.171) 4.092 3.546 ( -0.737 4.021 0.171) 4.092 3.546 ( -0.737 5.909 2.892) 6.620 3.716 ( 3.155 -4.590 -4.174) 6.960 3.716 ( 3.155 -2.217 -3.201) 5.012 3.716 ( 3.155 2.217 3.201) 5.012 3.716 ( 3.155 4.590 4.174) 6.960 3.878 ( -0.793 -3.389 -3.528) 4.956 3.878 ( -0.793 1.941 -3.003) 3.663 3.878 ( -0.793 -1.941 3.003) 3.663 3.878 ( -0.793 3.389 3.528) 4.956 4.001 ( -1.857 -2.775 -1.469) 3.648 4.001 ( -1.857 -1.942 0.643) 2.763 4.001 ( -1.857 1.942 -0.643) 2.763 4.001 ( -1.857 2.775 1.469) 3.648 4.141 ( 2.613 -2.062 -2.499) 4.162 4.141 ( 2.613 1.587 -2.340) 3.850 4.141 ( 2.613 -1.587 2.340) 3.850 4.141 ( 2.613 2.062 2.499) 4.162 4.224 ( 0.220 -0.684 -3.038) 3.122 4.224 ( 0.220 -0.115 -3.004) 3.015 4.224 ( 0.220 0.115 3.004) 3.015 4.224 ( 0.220 0.684 3.038) 3.122 4.319 ( 0.902 -3.362 -3.003) 4.597 4.319 ( 0.902 3.353 -2.999) 4.588 4.319 ( 0.902 -3.353 2.999) 4.588 4.319 ( 0.902 3.362 3.003) 4.597 4.521 ( -2.624 -1.812 -1.775) 3.650 4.521 ( -2.624 0.681 -1.378) 3.041 4.521 ( -2.624 -0.681 1.378) 3.041 4.521 ( -2.624 1.812 1.775) 3.650 4.597 ( -2.167 -3.879 -2.333) 5.019 4.597 ( -2.167 -1.694 -0.177) 2.756 4.597 ( -2.167 1.694 0.177) 2.756 4.597 ( -2.167 3.879 2.333) 5.019 4.709 ( -1.612 -3.668 -0.932) 4.113 4.709 ( -1.612 -3.659 0.917) 4.103 4.709 ( -1.612 3.659 -0.917) 4.103 4.709 ( -1.612 3.668 0.932) 4.113 4.861 ( -3.230 -1.941 -3.334) 5.032 4.861 ( -3.230 1.941 -3.334) 5.031 4.861 ( -3.230 -1.941 3.334) 5.031 4.861 ( -3.230 1.941 3.334) 5.032 5.097 ( 2.395 -5.577 -0.756) 6.116 5.097 ( 2.395 -5.499 0.435) 6.014 5.097 ( 2.395 5.499 -0.435) 6.014 5.097 ( 2.395 5.577 0.756) 6.116 5.216 ( -1.919 -1.159 -3.165) 3.878 5.216 ( -1.919 0.160 -3.071) 3.625 5.216 ( -1.919 -0.160 3.071) 3.625 5.216 ( -1.919 1.159 3.165) 3.878 5.455 ( -0.524 -0.488 -3.261) 3.338 5.455 ( -0.524 0.438 -3.257) 3.328 5.455 ( -0.524 -0.438 3.257) 3.328 5.455 ( -0.524 0.488 3.261) 3.338 5.636 ( -3.891 -1.926 -1.522) 4.601 5.636 ( -3.891 0.811 -0.980) 4.094 5.636 ( -3.891 -0.811 0.980) 4.094 5.636 ( -3.891 1.926 1.522) 4.601 5.732 ( 1.023 -2.148 -0.710) 2.483 5.732 ( 1.023 -2.139 0.697) 2.471 5.732 ( 1.023 2.139 -0.697) 2.471 5.732 ( 1.023 2.148 0.710) 2.483 5.834 ( 1.150 -1.881 -2.205) 3.118 5.834 ( 1.150 0.602 -1.858) 2.266 5.834 ( 1.150 -0.602 1.858) 2.266 5.834 ( 1.150 1.881 2.205) 3.118 6.003 ( -1.237 -1.679 -2.110) 2.966 6.003 ( -1.237 1.608 -2.085) 2.909 6.003 ( -1.237 -1.608 2.085) 2.909 6.003 ( -1.237 1.679 2.110) 2.966 6.166 ( 0.710 -2.159 -3.461) 4.141 6.166 ( 0.710 0.596 -3.173) 3.306 6.166 ( 0.710 -0.596 3.173) 3.306 6.166 ( 0.710 2.159 3.461) 4.141 6.290 ( -1.438 -1.358 -1.208) 2.318 6.290 ( -1.438 0.555 -0.881) 1.776 6.290 ( -1.438 -0.555 0.881) 1.776 6.290 ( -1.438 1.358 1.208) 2.318 6.485 ( -0.545 -2.991 -0.160) 3.045 6.485 ( -0.545 -2.983 0.056) 3.033 6.485 ( -0.545 2.983 -0.056) 3.033 6.485 ( -0.545 2.991 0.160) 3.045 6.571 ( 0.824 -1.211 -0.827) 1.681 6.571 ( 0.824 -0.423 -0.334) 0.984 6.571 ( 0.824 0.423 0.334) 0.984 6.571 ( 0.824 1.211 0.827) 1.681 6.662 ( 1.167 -2.145 -0.792) 2.567 6.662 ( 1.167 -2.114 0.753) 2.529 6.662 ( 1.167 2.114 -0.753) 2.529 6.662 ( 1.167 2.145 0.792) 2.567 6.708 ( -2.287 -2.182 -3.019) 4.371 6.708 ( -2.287 1.774 -2.898) 4.096 6.708 ( -2.287 -1.774 2.898) 4.096 6.708 ( -2.287 2.182 3.019) 4.371 8.363 ( 2.983 -1.273 -0.706) 3.320 8.363 ( 2.983 -0.714 0.062) 3.068 8.363 ( 2.983 0.714 -0.062) 3.068 8.363 ( 2.983 1.273 0.706) 3.320 8.467 ( 1.671 -2.144 -1.181) 2.964 8.467 ( 1.671 -1.536 -0.634) 2.356 8.467 ( 1.671 1.536 0.634) 2.356 8.467 ( 1.671 2.144 1.181) 2.964 8.565 ( 4.265 -4.484 -0.621) 6.220 8.565 ( 4.265 -4.444 0.476) 6.178 8.565 ( 4.265 4.444 -0.476) 6.178 8.565 ( 4.265 4.484 0.621) 6.220 8.837 ( 0.152 -5.272 -4.256) 6.777 8.837 ( 0.152 1.055 -2.501) 2.718 8.837 ( 0.152 -1.055 2.501) 2.718 8.837 ( 0.152 5.272 4.256) 6.777 9.131 ( 3.551 -4.632 -2.674) 6.420 9.131 ( 3.551 -2.447 0.528) 4.344 9.131 ( 3.551 2.447 -0.528) 4.344 9.131 ( 3.551 4.632 2.674) 6.420 9.461 ( -3.154 -6.611 -2.579) 7.766 9.461 ( -3.154 -5.807 1.488) 6.774 9.461 ( -3.154 5.807 -1.488) 6.774 9.461 ( -3.154 6.611 2.579) 7.766 9.732 ( 3.679 -0.723 -3.338) 5.020 9.732 ( 3.679 0.671 -3.333) 5.009 9.732 ( 3.679 -0.671 3.333) 5.009 9.732 ( 3.679 0.723 3.338) 5.020 10.016 ( -0.619 -4.668 -2.536) 5.348 10.016 ( -0.619 -2.721 0.185) 2.797 10.016 ( -0.619 2.721 -0.185) 2.797 10.016 ( -0.619 4.668 2.536) 5.348 10.462 ( -3.791 -2.390 -5.498) 7.093 10.462 ( -3.791 2.035 -5.434) 6.931 10.462 ( -3.791 -2.035 5.434) 6.931 10.462 ( -3.791 2.390 5.498) 7.093 10.694 ( -7.962 -2.020 -5.517) 9.895 10.694 ( -7.962 1.486 -5.441) 9.757 10.694 ( -7.962 -1.486 5.441) 9.757 10.694 ( -7.962 2.020 5.517) 9.895 13.971 ( 1.124 -3.005 -1.678) 3.620 13.971 ( 1.124 -1.720 0.342) 2.083 13.971 ( 1.124 1.720 -0.342) 2.083 13.971 ( 1.124 3.005 1.678) 3.620 14.215 ( -1.091 -2.744 -3.863) 4.862 14.215 ( -1.091 2.652 -3.834) 4.788 14.215 ( -1.091 -2.652 3.834) 4.788 14.215 ( -1.091 2.744 3.863) 4.862 14.600 ( 0.420 -0.279 -0.797) 0.943 14.600 ( 0.420 0.275 -0.796) 0.941 14.600 ( 0.420 -0.275 0.796) 0.941 14.600 ( 0.420 0.279 0.797) 0.943 14.749 ( -3.087 -2.802 -2.324) 4.773 14.749 ( -3.087 0.918 -1.512) 3.558 14.749 ( -3.087 -0.918 1.512) 3.558 14.749 ( -3.087 2.802 2.324) 4.773 14.990 ( 0.611 -0.478 -6.713) 6.758 14.990 ( 0.611 0.475 -6.713) 6.758 14.990 ( 0.611 -0.475 6.713) 6.758 14.990 ( 0.611 0.478 6.713) 6.758 15.622 ( -11.410 -0.623 -2.286) 11.653 15.622 ( -11.410 0.607 -2.285) 11.652 15.622 ( -11.410 -0.607 2.285) 11.652 15.622 ( -11.410 0.623 2.286) 11.653 16.488 ( 0.967 -0.307 -0.645) 1.203 16.488 ( 0.967 0.294 -0.643) 1.198 16.488 ( 0.967 -0.294 0.643) 1.198 16.488 ( 0.967 0.307 0.645) 1.203 16.635 ( 0.538 -0.534 -0.924) 1.195 16.635 ( 0.538 0.458 -0.906) 1.149 16.635 ( 0.538 -0.458 0.906) 1.149 16.635 ( 0.538 0.534 0.924) 1.195 ======================= Grid point 64 (23/24) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.619 -4.529 -8.306) 9.481 0.952 ( -0.619 4.429 -8.282) 9.412 0.952 ( -0.619 -4.429 8.282) 9.412 0.952 ( -0.619 4.529 8.306) 9.481 1.273 ( 3.331 -2.698 -5.350) 6.856 1.273 ( 3.331 2.669 -5.344) 6.840 1.273 ( 3.331 -2.669 5.344) 6.840 1.273 ( 3.331 2.698 5.350) 6.856 1.378 ( -1.837 -0.394 -4.676) 5.039 1.378 ( -1.837 0.388 -4.675) 5.038 1.378 ( -1.837 -0.388 4.675) 5.038 1.378 ( -1.837 0.394 4.676) 5.039 1.610 ( -0.798 -1.192 -3.383) 3.675 1.610 ( -0.798 1.124 -3.373) 3.644 1.610 ( -0.798 -1.124 3.373) 3.644 1.610 ( -0.798 1.192 3.383) 3.675 1.716 ( -1.916 -4.257 -1.335) 4.855 1.716 ( -1.916 -4.150 1.176) 4.720 1.716 ( -1.916 4.150 -1.176) 4.720 1.716 ( -1.916 4.257 1.335) 4.855 1.837 ( -1.513 -1.869 -4.053) 4.713 1.837 ( -1.513 1.414 -3.970) 4.478 1.837 ( -1.513 -1.414 3.970) 4.478 1.837 ( -1.513 1.869 4.053) 4.713 1.948 ( 1.032 -2.585 -3.848) 4.749 1.948 ( 1.032 2.578 -3.845) 4.743 1.948 ( 1.032 -2.578 3.845) 4.743 1.948 ( 1.032 2.585 3.848) 4.749 2.071 ( -0.241 -3.767 -3.551) 5.183 2.071 ( -0.241 2.813 -3.134) 4.218 2.071 ( -0.241 -2.813 3.134) 4.218 2.071 ( -0.241 3.767 3.551) 5.183 2.235 ( -2.377 -0.774 -2.277) 3.382 2.235 ( -2.377 0.434 -2.237) 3.293 2.235 ( -2.377 -0.434 2.237) 3.293 2.235 ( -2.377 0.774 2.277) 3.382 2.321 ( -2.405 -5.869 -2.951) 6.995 2.321 ( -2.405 -4.888 2.005) 5.805 2.321 ( -2.405 4.888 -2.005) 5.805 2.321 ( -2.405 5.869 2.951) 6.995 2.444 ( -0.949 -0.799 -4.020) 4.207 2.444 ( -0.949 -0.588 -4.004) 4.157 2.444 ( -0.949 0.588 4.004) 4.157 2.444 ( -0.949 0.799 4.020) 4.207 2.549 ( 3.880 -4.578 -4.130) 7.285 2.549 ( 3.880 4.295 -3.993) 7.032 2.549 ( 3.880 -4.295 3.993) 7.032 2.549 ( 3.880 4.578 4.130) 7.285 2.717 ( 0.663 -4.622 -3.103) 5.606 2.717 ( 0.663 -1.422 -1.016) 1.869 2.717 ( 0.663 1.422 1.016) 1.869 2.717 ( 0.663 4.622 3.103) 5.606 2.832 ( 1.141 -3.816 -4.258) 5.830 2.832 ( 1.141 2.610 -3.833) 4.775 2.832 ( 1.141 -2.610 3.833) 4.775 2.832 ( 1.141 3.816 4.258) 5.830 3.074 ( -1.699 -3.385 -1.430) 4.049 3.074 ( -1.699 -3.354 1.397) 4.011 3.074 ( -1.699 3.354 -1.397) 4.011 3.074 ( -1.699 3.385 1.430) 4.049 3.252 ( 1.671 -1.410 -1.275) 2.531 3.252 ( 1.671 0.609 -0.953) 2.018 3.252 ( 1.671 -0.609 0.953) 2.018 3.252 ( 1.671 1.410 1.275) 2.531 3.354 ( 5.192 -3.672 -2.703) 6.910 3.354 ( 5.192 0.056 -1.145) 5.318 3.354 ( 5.192 -0.056 1.145) 5.318 3.354 ( 5.192 3.672 2.703) 6.910 3.474 ( 1.791 -6.516 -3.709) 7.709 3.474 ( 1.791 -3.396 -0.111) 3.841 3.474 ( 1.791 3.396 0.111) 3.841 3.474 ( 1.791 6.516 3.709) 7.709 3.579 ( 2.937 -2.688 -1.690) 4.325 3.579 ( 2.937 -0.908 0.105) 3.076 3.579 ( 2.937 0.908 -0.105) 3.076 3.579 ( 2.937 2.688 1.690) 4.325 3.769 ( 1.763 -3.865 -2.513) 4.936 3.769 ( 1.763 -0.907 0.205) 1.993 3.769 ( 1.763 0.907 -0.205) 1.993 3.769 ( 1.763 3.865 2.513) 4.936 3.888 ( 2.268 -1.621 -2.566) 3.789 3.888 ( 2.268 1.459 -2.522) 3.692 3.888 ( 2.268 -1.459 2.522) 3.692 3.888 ( 2.268 1.621 2.566) 3.789 3.970 ( -0.969 -0.885 -1.252) 1.813 3.970 ( -0.969 0.274 -1.119) 1.506 3.970 ( -0.969 -0.274 1.119) 1.506 3.970 ( -0.969 0.885 1.252) 1.813 4.194 ( 0.914 -1.722 -2.398) 3.091 4.194 ( 0.914 1.503 -2.331) 2.920 4.194 ( 0.914 -1.503 2.331) 2.920 4.194 ( 0.914 1.722 2.398) 3.091 4.228 ( 1.225 -2.013 -1.231) 2.658 4.228 ( 1.225 -1.097 -0.501) 1.719 4.228 ( 1.225 1.097 0.501) 1.719 4.228 ( 1.225 2.013 1.231) 2.658 4.334 ( -0.850 -1.158 -1.163) 1.849 4.334 ( -0.850 0.078 -0.871) 1.220 4.334 ( -0.850 -0.078 0.871) 1.220 4.334 ( -0.850 1.158 1.163) 1.849 4.444 ( -3.368 -0.518 -2.557) 4.260 4.444 ( -3.368 0.488 -2.554) 4.255 4.444 ( -3.368 -0.488 2.554) 4.255 4.444 ( -3.368 0.518 2.557) 4.260 4.562 ( -0.557 -1.861 -2.047) 2.822 4.562 ( -0.557 1.822 -2.031) 2.785 4.562 ( -0.557 -1.822 2.031) 2.785 4.562 ( -0.557 1.861 2.047) 2.822 4.681 ( -1.136 -2.399 -1.587) 3.092 4.681 ( -1.136 -0.485 -0.257) 1.262 4.681 ( -1.136 0.485 0.257) 1.262 4.681 ( -1.136 2.399 1.587) 3.092 4.780 ( -3.660 -1.611 -2.142) 4.536 4.780 ( -3.660 0.818 -1.932) 4.218 4.780 ( -3.660 -0.818 1.932) 4.218 4.780 ( -3.660 1.611 2.142) 4.536 5.030 ( -7.427 -0.654 -3.082) 8.067 5.030 ( -7.427 0.646 -3.082) 8.066 5.030 ( -7.427 -0.646 3.082) 8.066 5.030 ( -7.427 0.654 3.082) 8.067 5.245 ( 3.186 -3.151 -2.060) 4.932 5.245 ( 3.186 -1.214 -0.695) 3.480 5.245 ( 3.186 1.214 0.695) 3.480 5.245 ( 3.186 3.151 2.060) 4.932 5.434 ( -2.071 -0.699 -2.025) 2.980 5.434 ( -2.071 0.319 -1.982) 2.885 5.434 ( -2.071 -0.319 1.982) 2.885 5.434 ( -2.071 0.699 2.025) 2.980 5.575 ( -0.258 -3.263 -2.523) 4.133 5.575 ( -0.258 -1.642 -1.683) 2.366 5.575 ( -0.258 1.642 1.683) 2.366 5.575 ( -0.258 3.263 2.523) 4.133 5.770 ( 1.701 -0.823 -1.955) 2.719 5.770 ( 1.701 0.426 -1.898) 2.584 5.770 ( 1.701 -0.426 1.898) 2.584 5.770 ( 1.701 0.823 1.955) 2.719 5.849 ( 0.278 -3.322 -0.911) 3.456 5.849 ( 0.278 -3.135 0.541) 3.193 5.849 ( 0.278 3.135 -0.541) 3.193 5.849 ( 0.278 3.322 0.911) 3.456 5.977 ( -1.248 -1.076 -2.405) 2.915 5.977 ( -1.248 1.071 -2.404) 2.913 5.977 ( -1.248 -1.071 2.404) 2.913 5.977 ( -1.248 1.076 2.405) 2.915 6.153 ( -1.928 -2.355 -2.472) 3.921 6.153 ( -1.928 0.090 -1.911) 2.716 6.153 ( -1.928 -0.090 1.911) 2.716 6.153 ( -1.928 2.355 2.472) 3.921 6.247 ( -2.262 -1.345 -1.056) 2.835 6.247 ( -2.262 -0.153 -0.568) 2.337 6.247 ( -2.262 0.153 0.568) 2.337 6.247 ( -2.262 1.345 1.056) 2.835 6.481 ( 0.218 -2.379 -1.690) 2.926 6.481 ( 0.218 1.234 -1.009) 1.609 6.481 ( 0.218 -1.234 1.009) 1.609 6.481 ( 0.218 2.379 1.690) 2.926 6.575 ( -1.042 -1.721 -1.022) 2.257 6.575 ( -1.042 -1.580 0.916) 2.103 6.575 ( -1.042 1.580 -0.916) 2.103 6.575 ( -1.042 1.721 1.022) 2.257 6.649 ( -0.915 -1.978 -2.598) 3.391 6.649 ( -0.915 1.976 -2.598) 3.390 6.649 ( -0.915 -1.976 2.598) 3.390 6.649 ( -0.915 1.978 2.598) 3.391 6.706 ( 1.280 -2.172 -0.364) 2.547 6.706 ( 1.280 -2.140 0.269) 2.508 6.706 ( 1.280 2.140 -0.269) 2.508 6.706 ( 1.280 2.172 0.364) 2.547 8.423 ( 2.155 -2.162 -1.530) 3.415 8.423 ( 2.155 0.517 -0.619) 2.301 8.423 ( 2.155 -0.517 0.619) 2.301 8.423 ( 2.155 2.162 1.530) 3.415 8.512 ( 2.320 -1.965 -1.468) 3.376 8.512 ( 2.320 -0.432 -0.724) 2.468 8.512 ( 2.320 0.432 0.724) 2.468 8.512 ( 2.320 1.965 1.468) 3.376 8.674 ( 5.017 -5.787 -1.198) 7.752 8.674 ( 5.017 -5.764 1.146) 7.727 8.674 ( 5.017 5.764 -1.146) 7.727 8.674 ( 5.017 5.787 1.198) 7.752 8.837 ( 0.113 -7.426 -4.115) 8.491 8.837 ( 0.113 -6.859 3.652) 7.772 8.837 ( 0.113 6.859 -3.652) 7.772 8.837 ( 0.113 7.426 4.115) 8.491 9.226 ( 4.738 -5.530 -2.128) 7.587 9.226 ( 4.738 -4.601 -0.586) 6.630 9.226 ( 4.738 4.601 0.586) 6.630 9.226 ( 4.738 5.530 2.128) 7.587 9.445 ( 1.616 -6.045 -3.914) 7.381 9.445 ( 1.616 -2.539 -1.394) 3.317 9.445 ( 1.616 2.539 1.394) 3.317 9.445 ( 1.616 6.045 3.914) 7.381 9.773 ( 0.295 -1.711 -2.649) 3.168 9.773 ( 0.295 1.369 -2.559) 2.917 9.773 ( 0.295 -1.369 2.559) 2.917 9.773 ( 0.295 1.711 2.649) 3.168 9.995 ( -1.020 -3.596 -5.189) 6.395 9.995 ( -1.020 3.105 -5.046) 6.012 9.995 ( -1.020 -3.105 5.046) 6.012 9.995 ( -1.020 3.596 5.189) 6.395 10.353 ( -6.038 -3.419 -4.557) 8.302 10.353 ( -6.038 2.494 -4.282) 7.811 10.353 ( -6.038 -2.494 4.282) 7.811 10.353 ( -6.038 3.419 4.557) 8.302 10.482 ( -10.827 -3.299 -4.533) 12.193 10.482 ( -10.827 1.543 -4.095) 11.678 10.482 ( -10.827 -1.543 4.095) 11.678 10.482 ( -10.827 3.299 4.533) 12.193 14.004 ( 1.982 -1.774 -2.428) 3.601 14.004 ( 1.982 1.607 -2.376) 3.486 14.004 ( 1.982 -1.607 2.376) 3.486 14.004 ( 1.982 1.774 2.428) 3.601 14.178 ( -2.336 -1.852 -3.856) 4.874 14.178 ( -2.336 1.851 -3.856) 4.873 14.178 ( -2.336 -1.851 3.856) 4.873 14.178 ( -2.336 1.852 3.856) 4.874 14.615 ( 1.115 -0.437 -0.997) 1.559 14.615 ( 1.115 0.435 -0.997) 1.558 14.615 ( 1.115 -0.435 0.997) 1.558 14.615 ( 1.115 0.437 0.997) 1.559 14.723 ( 0.724 -3.124 -3.235) 4.555 14.723 ( 0.724 3.114 -3.231) 4.546 14.723 ( 0.724 -3.114 3.231) 4.546 14.723 ( 0.724 3.124 3.235) 4.555 14.971 ( -2.007 -0.421 -3.539) 4.090 14.971 ( -2.007 0.135 -3.529) 4.062 14.971 ( -2.007 -0.135 3.529) 4.062 14.971 ( -2.007 0.421 3.539) 4.090 15.338 ( -13.672 -1.187 -1.920) 13.857 15.338 ( -13.672 1.025 -1.878) 13.838 15.338 ( -13.672 -1.025 1.878) 13.838 15.338 ( -13.672 1.187 1.920) 13.857 16.507 ( 0.760 -0.367 -0.502) 0.982 16.507 ( 0.760 0.217 -0.462) 0.915 16.507 ( 0.760 -0.217 0.462) 0.915 16.507 ( 0.760 0.367 0.502) 0.982 16.646 ( 0.362 -0.502 -0.625) 0.880 16.646 ( 0.362 0.501 -0.625) 0.879 16.646 ( 0.362 -0.501 0.625) 0.879 16.646 ( 0.362 0.502 0.625) 0.880 ======================= Grid point 68 (24/24) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -0.220 -1.600 -3.515) 3.868 0.942 ( -0.220 0.739 -3.386) 3.472 0.942 ( -0.220 -0.739 3.386) 3.472 0.942 ( -0.220 1.600 3.515) 3.868 1.295 ( -0.406 -1.929 -2.261) 3.000 1.295 ( -0.406 -0.885 -1.951) 2.181 1.295 ( -0.406 0.885 1.951) 2.181 1.295 ( -0.406 1.929 2.261) 3.000 1.398 ( 1.680 -1.312 -1.621) 2.678 1.398 ( 1.680 1.312 -1.621) 2.678 1.398 ( 1.680 -1.312 1.621) 2.678 1.398 ( 1.680 1.312 1.621) 2.678 1.613 ( 1.786 -2.072 -3.753) 4.644 1.613 ( 1.786 0.665 -3.517) 4.000 1.613 ( 1.786 -0.665 3.517) 4.000 1.613 ( 1.786 2.072 3.753) 4.644 1.676 ( -1.470 -3.433 -1.885) 4.183 1.676 ( -1.470 -2.305 -0.822) 2.855 1.676 ( -1.470 2.305 0.822) 2.855 1.676 ( -1.470 3.433 1.885) 4.183 1.783 ( -3.098 -1.180 -1.245) 3.541 1.783 ( -3.098 1.173 -1.242) 3.538 1.783 ( -3.098 -1.173 1.242) 3.538 1.783 ( -3.098 1.180 1.245) 3.541 1.962 ( 0.539 -1.534 -0.989) 1.903 1.962 ( 0.539 -0.708 -0.394) 0.973 1.962 ( 0.539 0.708 0.394) 0.973 1.962 ( 0.539 1.534 0.989) 1.903 2.051 ( -1.208 -1.590 -1.418) 2.449 2.051 ( -1.208 -0.047 -0.943) 1.534 2.051 ( -1.208 0.047 0.943) 1.534 2.051 ( -1.208 1.590 1.418) 2.449 2.187 ( -1.689 -2.793 -2.284) 3.984 2.187 ( -1.689 1.434 -1.632) 2.752 2.187 ( -1.689 -1.434 1.632) 2.752 2.187 ( -1.689 2.793 2.284) 3.984 2.317 ( 1.718 -1.382 -4.381) 4.905 2.317 ( 1.718 1.293 -4.369) 4.869 2.317 ( 1.718 -1.293 4.369) 4.869 2.317 ( 1.718 1.382 4.381) 4.905 2.423 ( -1.205 -0.738 -3.282) 3.573 2.423 ( -1.205 0.738 -3.282) 3.573 2.423 ( -1.205 -0.738 3.282) 3.573 2.423 ( -1.205 0.738 3.282) 3.573 2.567 ( -0.669 -2.042 -0.563) 2.221 2.567 ( -0.669 -1.955 0.403) 2.105 2.567 ( -0.669 1.955 -0.403) 2.105 2.567 ( -0.669 2.042 0.563) 2.221 2.725 ( -0.708 -0.617 -1.374) 1.664 2.725 ( -0.708 0.590 -1.369) 1.650 2.725 ( -0.708 -0.590 1.369) 1.650 2.725 ( -0.708 0.617 1.374) 1.664 2.907 ( 4.630 -2.984 -2.604) 6.093 2.907 ( 4.630 2.411 -2.325) 5.714 2.907 ( 4.630 -2.411 2.325) 5.714 2.907 ( 4.630 2.984 2.604) 6.093 3.039 ( -1.831 -2.117 -2.836) 3.985 3.039 ( -1.831 1.974 -2.790) 3.878 3.039 ( -1.831 -1.974 2.790) 3.878 3.039 ( -1.831 2.117 2.836) 3.985 3.280 ( 1.094 -2.439 -0.625) 2.745 3.280 ( 1.094 -2.251 -0.001) 2.503 3.280 ( 1.094 2.251 0.001) 2.503 3.280 ( 1.094 2.439 0.625) 2.745 3.455 ( 3.496 -0.737 -2.216) 4.204 3.455 ( 3.496 0.111 -2.163) 4.112 3.455 ( 3.496 -0.111 2.163) 4.112 3.455 ( 3.496 0.737 2.216) 4.204 3.499 ( 0.487 -2.045 -1.971) 2.882 3.499 ( 0.487 1.566 -1.765) 2.409 3.499 ( 0.487 -1.566 1.765) 2.409 3.499 ( 0.487 2.045 1.971) 2.882 3.615 ( -0.250 -2.661 -0.679) 2.757 3.615 ( -0.250 -2.590 0.544) 2.658 3.615 ( -0.250 2.590 -0.544) 2.658 3.615 ( -0.250 2.661 0.679) 2.757 3.827 ( 3.624 -1.326 -2.342) 4.514 3.827 ( 3.624 1.002 -2.269) 4.391 3.827 ( 3.624 -1.002 2.269) 4.391 3.827 ( 3.624 1.326 2.342) 4.514 3.913 ( -0.887 -1.966 -1.878) 2.860 3.913 ( -0.887 1.703 -1.761) 2.605 3.913 ( -0.887 -1.703 1.761) 2.605 3.913 ( -0.887 1.966 1.879) 2.860 4.004 ( 4.958 -3.454 -0.683) 6.081 4.004 ( 4.958 -3.399 0.550) 6.036 4.004 ( 4.958 3.399 -0.550) 6.036 4.004 ( 4.958 3.454 0.683) 6.081 4.143 ( -6.069 -1.209 -2.416) 6.643 4.143 ( -6.069 1.096 -2.392) 6.615 4.143 ( -6.069 -1.096 2.392) 6.615 4.143 ( -6.069 1.209 2.416) 6.643 4.256 ( 0.453 -1.148 -2.939) 3.187 4.256 ( 0.453 1.047 -2.922) 3.137 4.256 ( 0.453 -1.047 2.922) 3.137 4.256 ( 0.453 1.148 2.939) 3.187 4.295 ( -0.597 -2.476 -2.701) 3.712 4.295 ( -0.597 1.378 -2.327) 2.769 4.295 ( -0.597 -1.378 2.327) 2.769 4.295 ( -0.597 2.476 2.701) 3.712 4.411 ( -0.258 -2.180 -1.863) 2.879 4.411 ( -0.258 0.271 -1.179) 1.237 4.411 ( -0.258 -0.271 1.179) 1.237 4.411 ( -0.258 2.180 1.863) 2.879 4.571 ( 0.602 -2.541 -1.268) 2.903 4.571 ( 0.602 -2.206 0.949) 2.476 4.571 ( 0.602 2.206 -0.949) 2.476 4.571 ( 0.602 2.541 1.268) 2.903 4.654 ( -1.228 -1.942 -1.164) 2.575 4.654 ( -1.228 -1.185 0.551) 1.793 4.654 ( -1.228 1.185 -0.551) 1.793 4.654 ( -1.228 1.942 1.164) 2.575 4.753 ( 2.109 -1.940 -2.312) 3.682 4.753 ( 2.109 -0.623 -1.961) 2.946 4.753 ( 2.109 0.623 1.961) 2.946 4.753 ( 2.109 1.940 2.312) 3.682 4.861 ( -7.293 -0.961 -2.795) 7.869 4.861 ( -7.293 0.602 -2.750) 7.818 4.861 ( -7.293 -0.602 2.750) 7.818 4.861 ( -7.293 0.961 2.795) 7.869 5.304 ( 2.487 -0.911 -1.451) 3.021 5.304 ( 2.487 0.825 -1.428) 2.985 5.304 ( 2.487 -0.825 1.428) 2.985 5.304 ( 2.487 0.911 1.451) 3.021 5.369 ( -3.309 -0.861 -1.384) 3.689 5.369 ( -3.309 0.851 -1.381) 3.685 5.369 ( -3.309 -0.851 1.381) 3.685 5.369 ( -3.309 0.861 1.384) 3.689 5.624 ( 3.390 -3.246 -1.444) 4.910 5.624 ( 3.390 -2.471 0.340) 4.209 5.624 ( 3.390 2.471 -0.340) 4.209 5.624 ( 3.390 3.246 1.444) 4.910 5.766 ( -2.138 -3.342 -1.643) 4.294 5.766 ( -2.138 -2.258 0.058) 3.110 5.766 ( -2.138 2.258 -0.058) 3.110 5.766 ( -2.138 3.342 1.643) 4.294 5.864 ( 1.214 -0.387 -0.806) 1.507 5.864 ( 1.214 -0.094 -0.766) 1.438 5.864 ( 1.214 0.094 0.766) 1.438 5.864 ( 1.214 0.387 0.806) 1.507 5.949 ( -1.217 -0.381 -1.543) 2.002 5.949 ( -1.217 0.381 -1.543) 2.002 5.949 ( -1.217 -0.381 1.543) 2.002 5.949 ( -1.217 0.381 1.543) 2.002 6.109 ( -1.338 -1.344 -0.788) 2.054 6.109 ( -1.338 -0.687 -0.170) 1.514 6.109 ( -1.338 0.687 0.170) 1.514 6.109 ( -1.338 1.344 0.788) 2.054 6.212 ( -0.804 -0.490 -0.355) 1.006 6.212 ( -0.804 -0.147 -0.169) 0.834 6.212 ( -0.804 0.147 0.169) 0.834 6.212 ( -0.804 0.490 0.355) 1.006 6.495 ( 1.117 -2.008 -2.899) 3.699 6.495 ( 1.117 1.775 -2.831) 3.523 6.495 ( 1.117 -1.775 2.831) 3.523 6.495 ( 1.117 2.008 2.899) 3.699 6.535 ( -2.056 -1.921 -2.935) 4.066 6.535 ( -2.056 1.392 -2.800) 3.742 6.535 ( -2.056 -1.392 2.800) 3.742 6.535 ( -2.056 1.921 2.935) 4.066 6.649 ( 0.326 -0.584 -0.521) 0.848 6.649 ( 0.326 0.571 -0.514) 0.835 6.649 ( 0.326 -0.571 0.514) 0.835 6.649 ( 0.326 0.584 0.521) 0.848 6.727 ( 0.572 -0.891 -0.196) 1.077 6.727 ( 0.572 -0.862 0.125) 1.042 6.727 ( 0.572 0.862 -0.125) 1.042 6.727 ( 0.572 0.891 0.196) 1.077 8.452 ( 0.675 -1.584 -0.848) 1.920 8.452 ( 0.675 -1.420 0.707) 1.724 8.452 ( 0.675 1.420 -0.707) 1.724 8.452 ( 0.675 1.584 0.848) 1.920 8.548 ( 0.819 -1.752 -1.035) 2.193 8.548 ( 0.819 -0.816 0.039) 1.157 8.548 ( 0.819 0.816 -0.039) 1.157 8.548 ( 0.819 1.752 1.035) 2.193 8.757 ( 2.643 -5.564 -1.008) 6.242 8.757 ( 2.642 -5.531 0.923) 6.199 8.757 ( 2.643 5.531 -0.923) 6.199 8.757 ( 2.642 5.564 1.008) 6.242 8.837 ( -0.510 -8.210 -3.038) 8.769 8.837 ( -0.510 -8.010 2.791) 8.497 8.837 ( -0.510 8.010 -2.791) 8.497 8.837 ( -0.510 8.210 3.038) 8.769 9.334 ( 5.580 -5.634 -3.244) 8.567 9.334 ( 5.580 -2.992 -0.629) 6.363 9.334 ( 5.580 2.992 0.629) 6.363 9.334 ( 5.580 5.634 3.244) 8.567 9.458 ( -2.501 -6.592 -2.394) 7.446 9.458 ( -2.501 -5.620 -0.675) 6.189 9.458 ( -2.501 5.620 0.675) 6.189 9.458 ( -2.501 6.592 2.394) 7.446 9.799 ( 3.331 -4.127 -1.518) 5.516 9.799 ( 3.331 -3.461 0.242) 4.810 9.799 ( 3.331 3.461 -0.242) 4.810 9.799 ( 3.331 4.127 1.518) 5.516 9.967 ( -2.411 -3.614 -5.019) 6.638 9.967 ( -2.411 1.658 -4.540) 5.401 9.967 ( -2.411 -1.657 4.540) 5.401 9.967 ( -2.411 3.614 5.019) 6.638 10.241 ( -2.706 -0.990 -1.971) 3.491 10.241 ( -2.706 0.775 -1.928) 3.412 10.241 ( -2.706 -0.775 1.928) 3.412 10.241 ( -2.706 0.990 1.971) 3.491 10.287 ( -6.298 -1.720 -1.919) 6.804 10.287 ( -6.298 0.606 -1.591) 6.524 10.287 ( -6.298 -0.606 1.591) 6.524 10.287 ( -6.298 1.720 1.919) 6.804 14.054 ( 2.599 -0.505 -2.868) 3.903 14.054 ( 2.599 0.487 -2.867) 3.900 14.054 ( 2.599 -0.487 2.867) 3.900 14.054 ( 2.599 0.505 2.868) 3.903 14.120 ( -2.892 -0.737 -3.340) 4.479 14.120 ( -2.892 0.697 -3.336) 4.470 14.120 ( -2.892 -0.697 3.336) 4.470 14.120 ( -2.892 0.737 3.340) 4.479 14.644 ( 1.088 -0.451 -0.593) 1.318 14.644 ( 1.088 0.264 -0.540) 1.243 14.644 ( 1.088 -0.264 0.540) 1.243 14.644 ( 1.088 0.451 0.593) 1.318 14.761 ( 1.921 -1.990 -2.702) 3.867 14.761 ( 1.921 1.382 -2.527) 3.462 14.761 ( 1.921 -1.382 2.527) 3.462 14.761 ( 1.921 1.990 2.702) 3.867 14.940 ( 0.159 -1.051 -2.132) 2.383 14.940 ( 0.159 1.050 -2.132) 2.382 14.940 ( 0.159 -1.050 2.132) 2.382 14.940 ( 0.159 1.051 2.132) 2.383 15.089 ( -8.531 -0.753 -1.715) 8.734 15.089 ( -8.531 -0.008 -1.640) 8.687 15.089 ( -8.531 0.008 1.640) 8.687 15.089 ( -8.531 0.753 1.715) 8.734 16.518 ( 0.247 -0.172 -0.234) 0.381 16.518 ( 0.247 0.074 -0.210) 0.332 16.518 ( 0.247 -0.074 0.210) 0.332 16.518 ( 0.247 0.172 0.234) 0.381 16.650 ( 0.032 -0.251 -0.287) 0.383 16.650 ( 0.032 0.219 -0.276) 0.354 16.650 ( 0.032 -0.219 0.276) 0.354 16.650 ( 0.032 0.251 0.287) 0.383 =================== 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 3/13440 10.0 10.691 21.554 31.539 0.000 0.000 -0.000 3/13440 20.0 2.310 5.969 8.841 0.000 0.000 -0.000 3/13440 30.0 1.330 3.157 4.586 0.000 0.000 -0.000 3/13440 40.0 0.972 2.109 3.045 0.000 0.000 -0.000 3/13440 50.0 0.780 1.579 2.270 0.000 0.000 -0.000 3/13440 60.0 0.656 1.263 1.807 0.000 0.000 -0.000 3/13440 70.0 0.568 1.053 1.501 0.000 0.000 -0.000 3/13440 80.0 0.503 0.905 1.283 0.000 0.000 -0.000 3/13440 90.0 0.452 0.794 1.122 0.000 0.000 -0.000 3/13440 100.0 0.412 0.708 0.997 0.000 0.000 -0.000 3/13440 110.0 0.380 0.640 0.897 0.000 0.000 -0.000 3/13440 120.0 0.353 0.584 0.816 0.000 0.000 -0.000 3/13440 130.0 0.330 0.538 0.749 0.000 0.000 -0.000 3/13440 140.0 0.311 0.499 0.692 0.000 0.000 -0.000 3/13440 150.0 0.294 0.465 0.644 0.000 0.000 -0.000 3/13440 160.0 0.279 0.436 0.602 0.000 0.000 -0.000 3/13440 170.0 0.266 0.410 0.565 0.000 0.000 -0.000 3/13440 180.0 0.254 0.387 0.533 0.000 0.000 -0.000 3/13440 190.0 0.243 0.367 0.504 0.000 0.000 -0.000 3/13440 200.0 0.233 0.348 0.478 0.000 0.000 -0.000 3/13440 210.0 0.224 0.332 0.455 0.000 0.000 -0.000 3/13440 220.0 0.216 0.317 0.434 0.000 0.000 -0.000 3/13440 230.0 0.208 0.303 0.415 0.000 0.000 -0.000 3/13440 240.0 0.201 0.290 0.397 0.000 0.000 -0.000 3/13440 250.0 0.195 0.279 0.381 0.000 0.000 -0.000 3/13440 260.0 0.188 0.268 0.367 0.000 0.000 -0.000 3/13440 270.0 0.183 0.258 0.353 0.000 0.000 -0.000 3/13440 280.0 0.177 0.249 0.340 0.000 0.000 -0.000 3/13440 290.0 0.172 0.241 0.328 0.000 0.000 -0.000 3/13440 300.0 0.167 0.233 0.317 0.000 0.000 -0.000 3/13440 310.0 0.162 0.225 0.307 0.000 0.000 -0.000 3/13440 320.0 0.158 0.218 0.298 0.000 0.000 -0.000 3/13440 330.0 0.154 0.212 0.288 0.000 0.000 -0.000 3/13440 340.0 0.150 0.205 0.280 0.000 0.000 -0.000 3/13440 350.0 0.146 0.200 0.272 0.000 0.000 -0.000 3/13440 360.0 0.143 0.194 0.264 0.000 0.000 -0.000 3/13440 370.0 0.139 0.189 0.257 0.000 0.000 -0.000 3/13440 380.0 0.136 0.184 0.250 0.000 0.000 -0.000 3/13440 390.0 0.133 0.179 0.244 0.000 0.000 -0.000 3/13440 400.0 0.130 0.175 0.238 0.000 0.000 -0.000 3/13440 410.0 0.127 0.171 0.232 0.000 0.000 -0.000 3/13440 420.0 0.124 0.167 0.227 0.000 0.000 -0.000 3/13440 430.0 0.121 0.163 0.221 0.000 0.000 -0.000 3/13440 440.0 0.119 0.159 0.216 0.000 0.000 -0.000 3/13440 450.0 0.117 0.155 0.211 0.000 0.000 -0.000 3/13440 460.0 0.114 0.152 0.207 0.000 0.000 -0.000 3/13440 470.0 0.112 0.149 0.202 0.000 0.000 -0.000 3/13440 480.0 0.110 0.146 0.198 0.000 0.000 -0.000 3/13440 490.0 0.108 0.143 0.194 0.000 0.000 -0.000 3/13440 500.0 0.106 0.140 0.190 0.000 0.000 -0.000 3/13440 510.0 0.104 0.137 0.187 0.000 0.000 -0.000 3/13440 520.0 0.102 0.135 0.183 0.000 0.000 -0.000 3/13440 530.0 0.100 0.132 0.180 0.000 0.000 -0.000 3/13440 540.0 0.098 0.130 0.176 0.000 0.000 -0.000 3/13440 550.0 0.097 0.127 0.173 0.000 0.000 -0.000 3/13440 560.0 0.095 0.125 0.170 0.000 0.000 -0.000 3/13440 570.0 0.093 0.123 0.167 0.000 0.000 -0.000 3/13440 580.0 0.092 0.121 0.164 0.000 0.000 -0.000 3/13440 590.0 0.090 0.119 0.161 0.000 0.000 -0.000 3/13440 600.0 0.089 0.117 0.159 0.000 0.000 -0.000 3/13440 610.0 0.088 0.115 0.156 0.000 0.000 -0.000 3/13440 620.0 0.086 0.113 0.154 0.000 0.000 -0.000 3/13440 630.0 0.085 0.111 0.151 0.000 0.000 -0.000 3/13440 640.0 0.084 0.109 0.149 0.000 0.000 -0.000 3/13440 650.0 0.083 0.108 0.146 0.000 0.000 -0.000 3/13440 660.0 0.081 0.106 0.144 0.000 0.000 -0.000 3/13440 670.0 0.080 0.105 0.142 0.000 0.000 -0.000 3/13440 680.0 0.079 0.103 0.140 0.000 0.000 -0.000 3/13440 690.0 0.078 0.102 0.138 0.000 0.000 -0.000 3/13440 700.0 0.077 0.100 0.136 0.000 0.000 -0.000 3/13440 710.0 0.076 0.099 0.134 0.000 0.000 -0.000 3/13440 720.0 0.075 0.097 0.132 0.000 0.000 -0.000 3/13440 730.0 0.074 0.096 0.130 0.000 0.000 -0.000 3/13440 740.0 0.073 0.095 0.129 0.000 0.000 -0.000 3/13440 750.0 0.072 0.093 0.127 0.000 0.000 -0.000 3/13440 760.0 0.071 0.092 0.125 0.000 0.000 -0.000 3/13440 770.0 0.070 0.091 0.124 0.000 0.000 -0.000 3/13440 780.0 0.069 0.090 0.122 0.000 0.000 -0.000 3/13440 790.0 0.068 0.089 0.121 0.000 0.000 -0.000 3/13440 800.0 0.068 0.088 0.119 0.000 0.000 -0.000 3/13440 810.0 0.067 0.087 0.118 0.000 0.000 -0.000 3/13440 820.0 0.066 0.086 0.116 0.000 0.000 -0.000 3/13440 830.0 0.065 0.084 0.115 0.000 0.000 -0.000 3/13440 840.0 0.064 0.083 0.113 0.000 0.000 -0.000 3/13440 850.0 0.064 0.082 0.112 0.000 0.000 -0.000 3/13440 860.0 0.063 0.082 0.111 0.000 0.000 -0.000 3/13440 870.0 0.062 0.081 0.109 0.000 0.000 -0.000 3/13440 880.0 0.062 0.080 0.108 0.000 0.000 -0.000 3/13440 890.0 0.061 0.079 0.107 0.000 0.000 -0.000 3/13440 900.0 0.060 0.078 0.106 0.000 0.000 -0.000 3/13440 910.0 0.060 0.077 0.105 0.000 0.000 -0.000 3/13440 920.0 0.059 0.076 0.103 0.000 0.000 -0.000 3/13440 930.0 0.058 0.075 0.102 0.000 0.000 -0.000 3/13440 940.0 0.058 0.075 0.101 0.000 0.000 -0.000 3/13440 950.0 0.057 0.074 0.100 0.000 0.000 -0.000 3/13440 960.0 0.057 0.073 0.099 0.000 0.000 -0.000 3/13440 970.0 0.056 0.072 0.098 0.000 0.000 -0.000 3/13440 980.0 0.055 0.072 0.097 0.000 0.000 -0.000 3/13440 990.0 0.055 0.071 0.096 0.000 0.000 -0.000 3/13440 1000.0 0.054 0.070 0.095 0.000 0.000 -0.000 3/13440 Thermal conductivity related properties were written into "kappa-m724.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:56:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|