----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:33:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.489278320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.168969579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.248161229999999 Atomic positions (fractional): *1 P 0.63733696598620 0.36037333985934 0.00000000000000 30.974 2 P 0.36266303401380 0.63962666014066 0.00000000000000 30.974 3 P 0.13733696598620 0.13962666014066 0.00000000000000 30.974 4 P 0.86266303401380 0.86037333985934 0.00000000000000 30.974 *5 P 0.03377415488534 0.42083062724849 0.50000000000000 30.974 6 P 0.96622584511466 0.57916937275151 0.50000000000000 30.974 7 P 0.53377415488534 0.07916937275151 0.50000000000000 30.974 8 P 0.46622584511466 0.92083062724849 0.50000000000000 30.974 *9 P 0.33604619399908 0.32081783569367 0.23618519737472 30.974 10 P 0.66395380600092 0.67918216430633 0.23618519737472 30.974 11 P 0.83604619399908 0.17918216430633 0.76381480262528 30.974 12 P 0.16395380600092 0.82081783569367 0.76381480262528 30.974 13 P 0.66395380600092 0.67918216430633 0.76381480262528 30.974 14 P 0.33604619399908 0.32081783569367 0.76381480262528 30.974 15 P 0.16395380600092 0.82081783569367 0.23618519737472 30.974 16 P 0.83604619399908 0.17918216430633 0.23618519737472 30.974 *17 P 0.63712553457318 0.38654760506670 0.50000000000000 30.974 18 P 0.36287446542682 0.61345239493329 0.50000000000000 30.974 19 P 0.13712553457318 0.11345239493329 0.50000000000000 30.974 20 P 0.86287446542682 0.88654760506671 0.50000000000000 30.974 *21 P 0.00000000000000 0.50000000000000 0.89854686737834 30.974 22 P 0.50000000000000 0.00000000000000 0.10145313262166 30.974 23 P 0.00000000000000 0.50000000000000 0.10145313262166 30.974 24 P 0.50000000000000 0.00000000000000 0.89854686737834 30.974 *25 Ba 0.12248958094729 0.87183519850300 0.50000000000000 137.327 26 Ba 0.87751041905271 0.12816480149699 0.50000000000000 137.327 27 Ba 0.62248958094729 0.62816480149700 0.50000000000000 137.327 28 Ba 0.37751041905271 0.37183519850301 0.50000000000000 137.327 *29 Ba 0.00000000000000 0.00000000000000 0.81879315925618 137.327 30 Ba 0.50000000000000 0.50000000000000 0.18120684074383 137.327 31 Ba 0.00000000000000 0.00000000000000 0.18120684074383 137.327 32 Ba 0.50000000000000 0.50000000000000 0.81879315925618 137.327 *33 Ba 0.17115521301936 0.56696380508956 0.68187534788949 137.327 34 Ba 0.82884478698064 0.43303619491044 0.68187534788949 137.327 35 Ba 0.67115521301936 0.93303619491044 0.31812465211051 137.327 36 Ba 0.32884478698064 0.06696380508956 0.31812465211051 137.327 37 Ba 0.82884478698064 0.43303619491044 0.31812465211051 137.327 38 Ba 0.17115521301936 0.56696380508956 0.31812465211051 137.327 39 Ba 0.32884478698064 0.06696380508956 0.68187534788949 137.327 40 Ba 0.67115521301936 0.93303619491044 0.68187534788949 137.327 *41 Ba 0.72524096067301 0.08268379053938 0.00000000000000 137.327 42 Ba 0.27475903932699 0.91731620946062 0.00000000000000 137.327 43 Ba 0.22524096067301 0.41731620946062 0.00000000000000 137.327 44 Ba 0.77475903932699 0.58268379053938 0.00000000000000 137.327 *45 Ba 0.90347752363470 0.73651361222583 0.71767443723276 137.327 46 Ba 0.09652247636530 0.26348638777417 0.71767443723276 137.327 47 Ba 0.40347752363470 0.76348638777417 0.28232556276725 137.327 48 Ba 0.59652247636530 0.23651361222583 0.28232556276725 137.327 49 Ba 0.09652247636530 0.26348638777417 0.28232556276725 137.327 50 Ba 0.90347752363470 0.73651361222583 0.28232556276725 137.327 51 Ba 0.59652247636530 0.23651361222583 0.71767443723276 137.327 52 Ba 0.40347752363470 0.76348638777417 0.71767443723276 137.327 *53 Ba 0.89329149152521 0.29380152494484 0.00000000000000 137.327 54 Ba 0.10670850847479 0.70619847505516 0.00000000000000 137.327 55 Ba 0.39329149152521 0.20619847505516 0.00000000000000 137.327 56 Ba 0.60670850847479 0.79380152494484 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.489278320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.168969579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.248161229999999 Atomic positions (fractional): *1 P 0.63733696598620 0.36037333985934 0.00000000000000 30.974 > 1 2 P 0.36266303401380 0.63962666014066 0.00000000000000 30.974 > 2 3 P 0.13733696598620 0.13962666014066 0.00000000000000 30.974 > 3 4 P 0.86266303401380 0.86037333985934 0.00000000000000 30.974 > 4 *5 P 0.03377415488534 0.42083062724849 0.50000000000000 30.974 > 5 6 P 0.96622584511466 0.57916937275151 0.50000000000000 30.974 > 6 7 P 0.53377415488534 0.07916937275151 0.50000000000000 30.974 > 7 8 P 0.46622584511466 0.92083062724849 0.50000000000000 30.974 > 8 *9 P 0.33604619399908 0.32081783569367 0.23618519737472 30.974 > 9 10 P 0.66395380600092 0.67918216430633 0.23618519737472 30.974 > 10 11 P 0.83604619399908 0.17918216430633 0.76381480262528 30.974 > 11 12 P 0.16395380600092 0.82081783569367 0.76381480262528 30.974 > 12 13 P 0.66395380600092 0.67918216430633 0.76381480262528 30.974 > 13 14 P 0.33604619399908 0.32081783569367 0.76381480262528 30.974 > 14 15 P 0.16395380600092 0.82081783569367 0.23618519737472 30.974 > 15 16 P 0.83604619399908 0.17918216430633 0.23618519737472 30.974 > 16 *17 P 0.63712553457318 0.38654760506670 0.50000000000000 30.974 > 17 18 P 0.36287446542682 0.61345239493329 0.50000000000000 30.974 > 18 19 P 0.13712553457318 0.11345239493329 0.50000000000000 30.974 > 19 20 P 0.86287446542682 0.88654760506671 0.50000000000000 30.974 > 20 *21 P 0.00000000000000 0.50000000000000 0.89854686737834 30.974 > 21 22 P 0.50000000000000 0.00000000000000 0.10145313262166 30.974 > 22 23 P 0.00000000000000 0.50000000000000 0.10145313262166 30.974 > 23 24 P 0.50000000000000 0.00000000000000 0.89854686737834 30.974 > 24 *25 Ba 0.12248958094729 0.87183519850300 0.50000000000000 137.327 > 25 26 Ba 0.87751041905271 0.12816480149699 0.50000000000000 137.327 > 26 27 Ba 0.62248958094729 0.62816480149700 0.50000000000000 137.327 > 27 28 Ba 0.37751041905271 0.37183519850301 0.50000000000000 137.327 > 28 *29 Ba 0.00000000000000 0.00000000000000 0.81879315925618 137.327 > 29 30 Ba 0.50000000000000 0.50000000000000 0.18120684074383 137.327 > 30 31 Ba 0.00000000000000 0.00000000000000 0.18120684074383 137.327 > 31 32 Ba 0.50000000000000 0.50000000000000 0.81879315925618 137.327 > 32 *33 Ba 0.17115521301936 0.56696380508956 0.68187534788949 137.327 > 33 34 Ba 0.82884478698064 0.43303619491044 0.68187534788949 137.327 > 34 35 Ba 0.67115521301936 0.93303619491044 0.31812465211051 137.327 > 35 36 Ba 0.32884478698064 0.06696380508956 0.31812465211051 137.327 > 36 37 Ba 0.82884478698064 0.43303619491044 0.31812465211051 137.327 > 37 38 Ba 0.17115521301936 0.56696380508956 0.31812465211051 137.327 > 38 39 Ba 0.32884478698064 0.06696380508956 0.68187534788949 137.327 > 39 40 Ba 0.67115521301936 0.93303619491044 0.68187534788949 137.327 > 40 *41 Ba 0.72524096067301 0.08268379053938 0.00000000000000 137.327 > 41 42 Ba 0.27475903932699 0.91731620946062 0.00000000000000 137.327 > 42 43 Ba 0.22524096067301 0.41731620946062 0.00000000000000 137.327 > 43 44 Ba 0.77475903932699 0.58268379053938 0.00000000000000 137.327 > 44 *45 Ba 0.90347752363470 0.73651361222583 0.71767443723276 137.327 > 45 46 Ba 0.09652247636530 0.26348638777417 0.71767443723276 137.327 > 46 47 Ba 0.40347752363470 0.76348638777417 0.28232556276725 137.327 > 47 48 Ba 0.59652247636530 0.23651361222583 0.28232556276725 137.327 > 48 49 Ba 0.09652247636530 0.26348638777417 0.28232556276725 137.327 > 49 50 Ba 0.90347752363470 0.73651361222583 0.28232556276725 137.327 > 50 51 Ba 0.59652247636530 0.23651361222583 0.71767443723276 137.327 > 51 52 Ba 0.40347752363470 0.76348638777417 0.71767443723276 137.327 > 52 *53 Ba 0.89329149152521 0.29380152494484 0.00000000000000 137.327 > 53 54 Ba 0.10670850847479 0.70619847505516 0.00000000000000 137.327 > 54 55 Ba 0.39329149152521 0.20619847505516 0.00000000000000 137.327 > 55 56 Ba 0.60670850847479 0.79380152494484 0.00000000000000 137.327 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.489278320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.168969579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 22.496322459999998 Atomic positions (fractional): *1 P 0.63733696598620 0.36037333985934 0.00000000000000 30.974 > 1 2 P 0.63733696598620 0.36037333985934 0.50000000000000 30.974 > 1 3 P 0.36266303401380 0.63962666014066 0.00000000000000 30.974 > 2 4 P 0.36266303401380 0.63962666014066 0.50000000000000 30.974 > 2 5 P 0.13733696598620 0.13962666014066 0.00000000000000 30.974 > 3 6 P 0.13733696598620 0.13962666014066 0.50000000000000 30.974 > 3 7 P 0.86266303401380 0.86037333985934 0.00000000000000 30.974 > 4 8 P 0.86266303401380 0.86037333985934 0.50000000000000 30.974 > 4 *9 P 0.03377415488534 0.42083062724849 0.25000000000000 30.974 > 5 10 P 0.03377415488534 0.42083062724849 0.75000000000000 30.974 > 5 11 P 0.96622584511466 0.57916937275151 0.25000000000000 30.974 > 6 12 P 0.96622584511466 0.57916937275151 0.75000000000000 30.974 > 6 13 P 0.53377415488534 0.07916937275151 0.25000000000000 30.974 > 7 14 P 0.53377415488534 0.07916937275151 0.75000000000000 30.974 > 7 15 P 0.46622584511466 0.92083062724849 0.25000000000000 30.974 > 8 16 P 0.46622584511466 0.92083062724849 0.75000000000000 30.974 > 8 *17 P 0.33604619399908 0.32081783569367 0.11809259868736 30.974 > 9 18 P 0.33604619399908 0.32081783569367 0.61809259868736 30.974 > 9 19 P 0.66395380600092 0.67918216430633 0.11809259868736 30.974 > 10 20 P 0.66395380600092 0.67918216430633 0.61809259868736 30.974 > 10 21 P 0.83604619399908 0.17918216430633 0.38190740131264 30.974 > 11 22 P 0.83604619399908 0.17918216430633 0.88190740131264 30.974 > 11 23 P 0.16395380600092 0.82081783569367 0.38190740131264 30.974 > 12 24 P 0.16395380600092 0.82081783569367 0.88190740131264 30.974 > 12 25 P 0.66395380600092 0.67918216430633 0.38190740131264 30.974 > 13 26 P 0.66395380600092 0.67918216430633 0.88190740131264 30.974 > 13 27 P 0.33604619399908 0.32081783569367 0.38190740131264 30.974 > 14 28 P 0.33604619399908 0.32081783569367 0.88190740131264 30.974 > 14 29 P 0.16395380600092 0.82081783569367 0.11809259868736 30.974 > 15 30 P 0.16395380600092 0.82081783569367 0.61809259868736 30.974 > 15 31 P 0.83604619399908 0.17918216430633 0.11809259868736 30.974 > 16 32 P 0.83604619399908 0.17918216430633 0.61809259868736 30.974 > 16 *33 P 0.63712553457318 0.38654760506670 0.25000000000000 30.974 > 17 34 P 0.63712553457318 0.38654760506670 0.75000000000000 30.974 > 17 35 P 0.36287446542682 0.61345239493329 0.25000000000000 30.974 > 18 36 P 0.36287446542682 0.61345239493329 0.75000000000000 30.974 > 18 37 P 0.13712553457318 0.11345239493329 0.25000000000000 30.974 > 19 38 P 0.13712553457318 0.11345239493329 0.75000000000000 30.974 > 19 39 P 0.86287446542682 0.88654760506671 0.25000000000000 30.974 > 20 40 P 0.86287446542682 0.88654760506671 0.75000000000000 30.974 > 20 *41 P 0.00000000000000 0.50000000000000 0.44927343368917 30.974 > 21 42 P 0.00000000000000 0.50000000000000 0.94927343368917 30.974 > 21 43 P 0.50000000000000 0.00000000000000 0.05072656631083 30.974 > 22 44 P 0.50000000000000 0.00000000000000 0.55072656631083 30.974 > 22 45 P 0.00000000000000 0.50000000000000 0.05072656631083 30.974 > 23 46 P 0.00000000000000 0.50000000000000 0.55072656631083 30.974 > 23 47 P 0.50000000000000 0.00000000000000 0.44927343368917 30.974 > 24 48 P 0.50000000000000 0.00000000000000 0.94927343368917 30.974 > 24 *49 Ba 0.12248958094729 0.87183519850300 0.25000000000000 137.327 > 25 50 Ba 0.12248958094729 0.87183519850300 0.75000000000000 137.327 > 25 51 Ba 0.87751041905271 0.12816480149699 0.25000000000000 137.327 > 26 52 Ba 0.87751041905271 0.12816480149699 0.75000000000000 137.327 > 26 53 Ba 0.62248958094729 0.62816480149700 0.25000000000000 137.327 > 27 54 Ba 0.62248958094729 0.62816480149700 0.75000000000000 137.327 > 27 55 Ba 0.37751041905271 0.37183519850301 0.25000000000000 137.327 > 28 56 Ba 0.37751041905271 0.37183519850301 0.75000000000000 137.327 > 28 *57 Ba 0.00000000000000 0.00000000000000 0.40939657962809 137.327 > 29 58 Ba 0.00000000000000 0.00000000000000 0.90939657962809 137.327 > 29 59 Ba 0.50000000000000 0.50000000000000 0.09060342037191 137.327 > 30 60 Ba 0.50000000000000 0.50000000000000 0.59060342037191 137.327 > 30 61 Ba 0.00000000000000 0.00000000000000 0.09060342037191 137.327 > 31 62 Ba 0.00000000000000 0.00000000000000 0.59060342037191 137.327 > 31 63 Ba 0.50000000000000 0.50000000000000 0.40939657962809 137.327 > 32 64 Ba 0.50000000000000 0.50000000000000 0.90939657962809 137.327 > 32 *65 Ba 0.17115521301936 0.56696380508956 0.34093767394475 137.327 > 33 66 Ba 0.17115521301936 0.56696380508956 0.84093767394475 137.327 > 33 67 Ba 0.82884478698064 0.43303619491044 0.34093767394475 137.327 > 34 68 Ba 0.82884478698064 0.43303619491044 0.84093767394475 137.327 > 34 69 Ba 0.67115521301936 0.93303619491044 0.15906232605525 137.327 > 35 70 Ba 0.67115521301936 0.93303619491044 0.65906232605525 137.327 > 35 71 Ba 0.32884478698064 0.06696380508956 0.15906232605525 137.327 > 36 72 Ba 0.32884478698064 0.06696380508956 0.65906232605525 137.327 > 36 73 Ba 0.82884478698064 0.43303619491044 0.15906232605525 137.327 > 37 74 Ba 0.82884478698064 0.43303619491044 0.65906232605525 137.327 > 37 75 Ba 0.17115521301936 0.56696380508956 0.15906232605525 137.327 > 38 76 Ba 0.17115521301936 0.56696380508956 0.65906232605525 137.327 > 38 77 Ba 0.32884478698064 0.06696380508956 0.34093767394475 137.327 > 39 78 Ba 0.32884478698064 0.06696380508956 0.84093767394475 137.327 > 39 79 Ba 0.67115521301936 0.93303619491044 0.34093767394475 137.327 > 40 80 Ba 0.67115521301936 0.93303619491044 0.84093767394475 137.327 > 40 *81 Ba 0.72524096067301 0.08268379053938 0.00000000000000 137.327 > 41 82 Ba 0.72524096067301 0.08268379053938 0.50000000000000 137.327 > 41 83 Ba 0.27475903932699 0.91731620946062 0.00000000000000 137.327 > 42 84 Ba 0.27475903932699 0.91731620946062 0.50000000000000 137.327 > 42 85 Ba 0.22524096067301 0.41731620946062 0.00000000000000 137.327 > 43 86 Ba 0.22524096067301 0.41731620946062 0.50000000000000 137.327 > 43 87 Ba 0.77475903932699 0.58268379053938 0.00000000000000 137.327 > 44 88 Ba 0.77475903932699 0.58268379053938 0.50000000000000 137.327 > 44 *89 Ba 0.90347752363470 0.73651361222583 0.35883721861638 137.327 > 45 90 Ba 0.90347752363470 0.73651361222583 0.85883721861638 137.327 > 45 91 Ba 0.09652247636530 0.26348638777417 0.35883721861638 137.327 > 46 92 Ba 0.09652247636530 0.26348638777417 0.85883721861638 137.327 > 46 93 Ba 0.40347752363470 0.76348638777417 0.14116278138362 137.327 > 47 94 Ba 0.40347752363470 0.76348638777417 0.64116278138362 137.327 > 47 95 Ba 0.59652247636530 0.23651361222583 0.14116278138362 137.327 > 48 96 Ba 0.59652247636530 0.23651361222583 0.64116278138362 137.327 > 48 97 Ba 0.09652247636530 0.26348638777417 0.14116278138362 137.327 > 49 98 Ba 0.09652247636530 0.26348638777417 0.64116278138362 137.327 > 49 99 Ba 0.90347752363470 0.73651361222583 0.14116278138362 137.327 > 50 100 Ba 0.90347752363470 0.73651361222583 0.64116278138362 137.327 > 50 101 Ba 0.59652247636530 0.23651361222583 0.35883721861638 137.327 > 51 102 Ba 0.59652247636530 0.23651361222583 0.85883721861638 137.327 > 51 103 Ba 0.40347752363470 0.76348638777417 0.35883721861638 137.327 > 52 104 Ba 0.40347752363470 0.76348638777417 0.85883721861638 137.327 > 52 *105 Ba 0.89329149152521 0.29380152494484 0.00000000000000 137.327 > 53 106 Ba 0.89329149152521 0.29380152494484 0.50000000000000 137.327 > 53 107 Ba 0.10670850847479 0.70619847505516 0.00000000000000 137.327 > 54 108 Ba 0.10670850847479 0.70619847505516 0.50000000000000 137.327 > 54 109 Ba 0.39329149152521 0.20619847505516 0.00000000000000 137.327 > 55 110 Ba 0.39329149152521 0.20619847505516 0.50000000000000 137.327 > 55 111 Ba 0.60670850847479 0.79380152494484 0.00000000000000 137.327 > 56 112 Ba 0.60670850847479 0.79380152494484 0.50000000000000 137.327 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7881050 0.0000000 0.0000000 0.0000000 9.4409580 0.0000000 0.0000000 0.0000000 10.3760580 -------------------------- Born effective charges -------------------------- 1 P -3.7484666 0.2184968 0.0000000 0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 2 P -3.7484666 0.2184968 0.0000000 0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 3 P -3.7484666 -0.2184968 0.0000000 -0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 4 P -3.7484666 -0.2184968 0.0000000 -0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 5 P -2.4341143 -0.0986437 0.0000000 -0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 6 P -2.4341143 -0.0986437 0.0000000 -0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 7 P -2.4341143 0.0986437 0.0000000 0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 8 P -2.4341143 0.0986437 0.0000000 0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 9 P -3.7361262 -0.1239838 0.1176836 -0.1511020 -3.3895616 0.1266463 -0.0466565 -0.0906573 -3.5583510 10 P -3.7361262 -0.1239838 -0.1176836 -0.1511020 -3.3895616 -0.1266463 0.0466565 0.0906573 -3.5583510 11 P -3.7361262 0.1239838 -0.1176836 0.1511020 -3.3895616 0.1266463 0.0466565 -0.0906573 -3.5583510 12 P -3.7361262 0.1239838 0.1176836 0.1511020 -3.3895616 -0.1266463 -0.0466565 0.0906573 -3.5583510 13 P -3.7361262 -0.1239838 0.1176836 -0.1511020 -3.3895616 0.1266463 -0.0466565 -0.0906573 -3.5583510 14 P -3.7361262 -0.1239838 -0.1176836 -0.1511020 -3.3895616 -0.1266463 0.0466565 0.0906573 -3.5583510 15 P -3.7361262 0.1239838 -0.1176836 0.1511020 -3.3895616 0.1266463 0.0466565 -0.0906573 -3.5583510 16 P -3.7361262 0.1239838 0.1176836 0.1511020 -3.3895616 -0.1266463 -0.0466565 0.0906573 -3.5583510 17 P -3.5472498 -0.2686261 0.0000000 -0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 18 P -3.5472498 -0.2686261 0.0000000 -0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 19 P -3.5472498 0.2686261 0.0000000 0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 20 P -3.5472498 0.2686261 0.0000000 0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 21 P -2.8456325 -0.2064143 0.0000000 0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 22 P -2.8456325 0.2064143 0.0000000 -0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 23 P -2.8456325 -0.2064143 0.0000000 0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 24 P -2.8456325 0.2064143 0.0000000 -0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 25 Ba 2.3337003 0.0617881 0.0000000 0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 26 Ba 2.3337003 0.0617881 0.0000000 0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 27 Ba 2.3337003 -0.0617881 0.0000000 -0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 28 Ba 2.3337003 -0.0617881 0.0000000 -0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 29 Ba 2.1647818 -0.2041414 0.0000000 -0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 30 Ba 2.1647818 0.2041414 0.0000000 0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 31 Ba 2.1647818 -0.2041414 0.0000000 -0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 32 Ba 2.1647818 0.2041414 0.0000000 0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 33 Ba 2.6500716 0.3253548 0.0408250 0.3569942 2.1525608 0.2341825 -0.3292853 0.0406089 2.8453122 34 Ba 2.6500716 0.3253548 -0.0408250 0.3569942 2.1525608 -0.2341825 0.3292853 -0.0406089 2.8453122 35 Ba 2.6500716 -0.3253548 -0.0408250 -0.3569942 2.1525608 0.2341825 0.3292853 0.0406089 2.8453122 36 Ba 2.6500716 -0.3253548 0.0408250 -0.3569942 2.1525608 -0.2341825 -0.3292853 -0.0406089 2.8453122 37 Ba 2.6500716 0.3253548 0.0408250 0.3569942 2.1525608 0.2341825 -0.3292853 0.0406089 2.8453122 38 Ba 2.6500716 0.3253548 -0.0408250 0.3569942 2.1525608 -0.2341825 0.3292853 -0.0406089 2.8453122 39 Ba 2.6500716 -0.3253548 -0.0408250 -0.3569942 2.1525608 0.2341825 0.3292853 0.0406089 2.8453122 40 Ba 2.6500716 -0.3253548 0.0408250 -0.3569942 2.1525608 -0.2341825 -0.3292853 -0.0406089 2.8453122 41 Ba 2.5110690 0.0992581 0.0000000 0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 42 Ba 2.5110690 0.0992581 0.0000000 0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 43 Ba 2.5110690 -0.0992581 0.0000000 -0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 44 Ba 2.5110690 -0.0992581 0.0000000 -0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 45 Ba 2.6454484 0.1555811 -0.1984093 0.0565213 2.2232114 0.3208751 -0.1388927 -0.1830628 2.9128942 46 Ba 2.6454484 0.1555811 0.1984093 0.0565213 2.2232114 -0.3208751 0.1388927 0.1830628 2.9128942 47 Ba 2.6454484 -0.1555811 0.1984093 -0.0565213 2.2232114 0.3208751 0.1388927 -0.1830628 2.9128942 48 Ba 2.6454484 -0.1555811 -0.1984093 -0.0565213 2.2232114 -0.3208751 -0.1388927 0.1830628 2.9128942 49 Ba 2.6454484 0.1555811 -0.1984093 0.0565213 2.2232114 0.3208751 -0.1388927 -0.1830628 2.9128942 50 Ba 2.6454484 0.1555811 0.1984093 0.0565213 2.2232114 -0.3208751 0.1388927 0.1830628 2.9128942 51 Ba 2.6454484 -0.1555811 0.1984093 -0.0565213 2.2232114 0.3208751 0.1388927 -0.1830628 2.9128942 52 Ba 2.6454484 -0.1555811 -0.1984093 -0.0565213 2.2232114 -0.3208751 -0.1388927 0.1830628 2.9128942 53 Ba 2.4471243 -0.1665259 0.0000000 -0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 54 Ba 2.4471243 -0.1665259 0.0000000 -0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 55 Ba 2.4471243 0.1665259 0.0000000 0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 56 Ba 2.4471243 0.1665259 0.0000000 0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3740 Number of blocks in projector: 3740 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: 872 Use submatrix version of eigh solver. (1) Block: 500 / 872 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 872 / 872 (1) 354 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 696 Use submatrix version of eigh solver. (1) Block: 500 / 696 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 696 / 696 (1) 190 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 696 Use submatrix version of eigh solver. (1) Block: 500 / 696 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 696 / 696 (1) 190 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 492 Use standard eigh solver. Tree of FC basis block matrices: - (3740, 3673), data: False |-- (492, 481), data: True |-- (492, 481), data: True |-- (492, 481), data: True |-- (696, 690), data: False |-- (696, 6), data: (696, 12) @ (12, 6) |-- (196, 190), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (696, 690), data: False |-- (696, 6), data: (696, 12) @ (12, 6) |-- (196, 190), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (872, 850), data: False |-- (872, 18), data: (872, 40) @ (40, 18) |-- (372, 354), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 0.903 Solver_block: 200 / 880 - Time: 0.809 Solver_block: 300 / 880 - Time: 0.825 Solver_block: 400 / 880 - Time: 0.810 Solver_block: 500 / 880 - Time: 0.805 Solver_block: 600 / 880 - Time: 0.816 Solver_block: 700 / 880 - Time: 0.808 Solver_block: 800 / 880 - Time: 0.811 Solver_block: 880 / 880 - Time: 0.682 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.453 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3740 Number of blocks in projector: 3740 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: 872 Use submatrix version of eigh solver. (1) Block: 500 / 872 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 872 / 872 (1) 354 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 696 Use submatrix version of eigh solver. (1) Block: 500 / 696 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 696 / 696 (1) 190 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 696 Use submatrix version of eigh solver. (1) Block: 500 / 696 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 696 / 696 (1) 190 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 492 Use standard eigh solver. Tree of FC basis block matrices: - (3740, 3673), data: False |-- (492, 481), data: True |-- (492, 481), data: True |-- (492, 481), data: True |-- (696, 690), data: False |-- (696, 6), data: (696, 12) @ (12, 6) |-- (196, 190), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (696, 690), data: False |-- (696, 6), data: (696, 12) @ (12, 6) |-- (196, 190), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (872, 850), data: False |-- (872, 18), data: (872, 40) @ (40, 18) |-- (372, 354), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), 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 07:34:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:34:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.489278320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.168969579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.248161229999999 Atomic positions (fractional): 1 P 0.63733696598620 0.36037333985934 0.00000000000000 30.974 2 P 0.36266303401380 0.63962666014066 0.00000000000000 30.974 3 P 0.13733696598620 0.13962666014066 0.00000000000000 30.974 4 P 0.86266303401380 0.86037333985934 0.00000000000000 30.974 5 P 0.03377415488534 0.42083062724849 0.50000000000000 30.974 6 P 0.96622584511466 0.57916937275151 0.50000000000000 30.974 7 P 0.53377415488534 0.07916937275151 0.50000000000000 30.974 8 P 0.46622584511466 0.92083062724849 0.50000000000000 30.974 9 P 0.33604619399908 0.32081783569367 0.23618519737472 30.974 10 P 0.66395380600092 0.67918216430633 0.23618519737472 30.974 11 P 0.83604619399908 0.17918216430633 0.76381480262528 30.974 12 P 0.16395380600092 0.82081783569367 0.76381480262528 30.974 13 P 0.66395380600092 0.67918216430633 0.76381480262528 30.974 14 P 0.33604619399908 0.32081783569367 0.76381480262528 30.974 15 P 0.16395380600092 0.82081783569367 0.23618519737472 30.974 16 P 0.83604619399908 0.17918216430633 0.23618519737472 30.974 17 P 0.63712553457318 0.38654760506670 0.50000000000000 30.974 18 P 0.36287446542682 0.61345239493329 0.50000000000000 30.974 19 P 0.13712553457318 0.11345239493329 0.50000000000000 30.974 20 P 0.86287446542682 0.88654760506671 0.50000000000000 30.974 21 P 0.00000000000000 0.50000000000000 0.89854686737834 30.974 22 P 0.50000000000000 0.00000000000000 0.10145313262166 30.974 23 P 0.00000000000000 0.50000000000000 0.10145313262166 30.974 24 P 0.50000000000000 0.00000000000000 0.89854686737834 30.974 25 Ba 0.12248958094729 0.87183519850300 0.50000000000000 137.327 26 Ba 0.87751041905271 0.12816480149699 0.50000000000000 137.327 27 Ba 0.62248958094729 0.62816480149700 0.50000000000000 137.327 28 Ba 0.37751041905271 0.37183519850301 0.50000000000000 137.327 29 Ba 0.00000000000000 0.00000000000000 0.81879315925618 137.327 30 Ba 0.50000000000000 0.50000000000000 0.18120684074383 137.327 31 Ba 0.00000000000000 0.00000000000000 0.18120684074383 137.327 32 Ba 0.50000000000000 0.50000000000000 0.81879315925618 137.327 33 Ba 0.17115521301936 0.56696380508956 0.68187534788949 137.327 34 Ba 0.82884478698064 0.43303619491044 0.68187534788949 137.327 35 Ba 0.67115521301936 0.93303619491044 0.31812465211051 137.327 36 Ba 0.32884478698064 0.06696380508956 0.31812465211051 137.327 37 Ba 0.82884478698064 0.43303619491044 0.31812465211051 137.327 38 Ba 0.17115521301936 0.56696380508956 0.31812465211051 137.327 39 Ba 0.32884478698064 0.06696380508956 0.68187534788949 137.327 40 Ba 0.67115521301936 0.93303619491044 0.68187534788949 137.327 41 Ba 0.72524096067301 0.08268379053938 0.00000000000000 137.327 42 Ba 0.27475903932699 0.91731620946062 0.00000000000000 137.327 43 Ba 0.22524096067301 0.41731620946062 0.00000000000000 137.327 44 Ba 0.77475903932699 0.58268379053938 0.00000000000000 137.327 45 Ba 0.90347752363470 0.73651361222583 0.71767443723276 137.327 46 Ba 0.09652247636530 0.26348638777417 0.71767443723276 137.327 47 Ba 0.40347752363470 0.76348638777417 0.28232556276725 137.327 48 Ba 0.59652247636530 0.23651361222583 0.28232556276725 137.327 49 Ba 0.09652247636530 0.26348638777417 0.28232556276725 137.327 50 Ba 0.90347752363470 0.73651361222583 0.28232556276725 137.327 51 Ba 0.59652247636530 0.23651361222583 0.71767443723276 137.327 52 Ba 0.40347752363470 0.76348638777417 0.71767443723276 137.327 53 Ba 0.89329149152521 0.29380152494484 0.00000000000000 137.327 54 Ba 0.10670850847479 0.70619847505516 0.00000000000000 137.327 55 Ba 0.39329149152521 0.20619847505516 0.00000000000000 137.327 56 Ba 0.60670850847479 0.79380152494484 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.489278320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.168969579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 22.496322459999998 Atomic positions (fractional): 1 P 0.63733696598620 0.36037333985934 0.00000000000000 30.974 > 1 2 P 0.63733696598620 0.36037333985934 0.50000000000000 30.974 > 1 3 P 0.36266303401380 0.63962666014066 0.00000000000000 30.974 > 3 4 P 0.36266303401380 0.63962666014066 0.50000000000000 30.974 > 3 5 P 0.13733696598620 0.13962666014066 0.00000000000000 30.974 > 5 6 P 0.13733696598620 0.13962666014066 0.50000000000000 30.974 > 5 7 P 0.86266303401380 0.86037333985934 0.00000000000000 30.974 > 7 8 P 0.86266303401380 0.86037333985934 0.50000000000000 30.974 > 7 9 P 0.03377415488534 0.42083062724849 0.25000000000000 30.974 > 9 10 P 0.03377415488534 0.42083062724849 0.75000000000000 30.974 > 9 11 P 0.96622584511466 0.57916937275151 0.25000000000000 30.974 > 11 12 P 0.96622584511466 0.57916937275151 0.75000000000000 30.974 > 11 13 P 0.53377415488534 0.07916937275151 0.25000000000000 30.974 > 13 14 P 0.53377415488534 0.07916937275151 0.75000000000000 30.974 > 13 15 P 0.46622584511466 0.92083062724849 0.25000000000000 30.974 > 15 16 P 0.46622584511466 0.92083062724849 0.75000000000000 30.974 > 15 17 P 0.33604619399908 0.32081783569367 0.11809259868736 30.974 > 17 18 P 0.33604619399908 0.32081783569367 0.61809259868736 30.974 > 17 19 P 0.66395380600092 0.67918216430633 0.11809259868736 30.974 > 19 20 P 0.66395380600092 0.67918216430633 0.61809259868736 30.974 > 19 21 P 0.83604619399908 0.17918216430633 0.38190740131264 30.974 > 21 22 P 0.83604619399908 0.17918216430633 0.88190740131264 30.974 > 21 23 P 0.16395380600092 0.82081783569367 0.38190740131264 30.974 > 23 24 P 0.16395380600092 0.82081783569367 0.88190740131264 30.974 > 23 25 P 0.66395380600092 0.67918216430633 0.38190740131264 30.974 > 25 26 P 0.66395380600092 0.67918216430633 0.88190740131264 30.974 > 25 27 P 0.33604619399908 0.32081783569367 0.38190740131264 30.974 > 27 28 P 0.33604619399908 0.32081783569367 0.88190740131264 30.974 > 27 29 P 0.16395380600092 0.82081783569367 0.11809259868736 30.974 > 29 30 P 0.16395380600092 0.82081783569367 0.61809259868736 30.974 > 29 31 P 0.83604619399908 0.17918216430633 0.11809259868736 30.974 > 31 32 P 0.83604619399908 0.17918216430633 0.61809259868736 30.974 > 31 33 P 0.63712553457318 0.38654760506670 0.25000000000000 30.974 > 33 34 P 0.63712553457318 0.38654760506670 0.75000000000000 30.974 > 33 35 P 0.36287446542682 0.61345239493329 0.25000000000000 30.974 > 35 36 P 0.36287446542682 0.61345239493329 0.75000000000000 30.974 > 35 37 P 0.13712553457318 0.11345239493329 0.25000000000000 30.974 > 37 38 P 0.13712553457318 0.11345239493329 0.75000000000000 30.974 > 37 39 P 0.86287446542682 0.88654760506671 0.25000000000000 30.974 > 39 40 P 0.86287446542682 0.88654760506671 0.75000000000000 30.974 > 39 41 P 0.00000000000000 0.50000000000000 0.44927343368917 30.974 > 41 42 P 0.00000000000000 0.50000000000000 0.94927343368917 30.974 > 41 43 P 0.50000000000000 0.00000000000000 0.05072656631083 30.974 > 43 44 P 0.50000000000000 0.00000000000000 0.55072656631083 30.974 > 43 45 P 0.00000000000000 0.50000000000000 0.05072656631083 30.974 > 45 46 P 0.00000000000000 0.50000000000000 0.55072656631083 30.974 > 45 47 P 0.50000000000000 0.00000000000000 0.44927343368917 30.974 > 47 48 P 0.50000000000000 0.00000000000000 0.94927343368917 30.974 > 47 49 Ba 0.12248958094729 0.87183519850300 0.25000000000000 137.327 > 49 50 Ba 0.12248958094729 0.87183519850300 0.75000000000000 137.327 > 49 51 Ba 0.87751041905271 0.12816480149699 0.25000000000000 137.327 > 51 52 Ba 0.87751041905271 0.12816480149699 0.75000000000000 137.327 > 51 53 Ba 0.62248958094729 0.62816480149700 0.25000000000000 137.327 > 53 54 Ba 0.62248958094729 0.62816480149700 0.75000000000000 137.327 > 53 55 Ba 0.37751041905271 0.37183519850301 0.25000000000000 137.327 > 55 56 Ba 0.37751041905271 0.37183519850301 0.75000000000000 137.327 > 55 57 Ba 0.00000000000000 0.00000000000000 0.40939657962809 137.327 > 57 58 Ba 0.00000000000000 0.00000000000000 0.90939657962809 137.327 > 57 59 Ba 0.50000000000000 0.50000000000000 0.09060342037191 137.327 > 59 60 Ba 0.50000000000000 0.50000000000000 0.59060342037191 137.327 > 59 61 Ba 0.00000000000000 0.00000000000000 0.09060342037191 137.327 > 61 62 Ba 0.00000000000000 0.00000000000000 0.59060342037191 137.327 > 61 63 Ba 0.50000000000000 0.50000000000000 0.40939657962809 137.327 > 63 64 Ba 0.50000000000000 0.50000000000000 0.90939657962809 137.327 > 63 65 Ba 0.17115521301936 0.56696380508956 0.34093767394475 137.327 > 65 66 Ba 0.17115521301936 0.56696380508956 0.84093767394475 137.327 > 65 67 Ba 0.82884478698064 0.43303619491044 0.34093767394475 137.327 > 67 68 Ba 0.82884478698064 0.43303619491044 0.84093767394475 137.327 > 67 69 Ba 0.67115521301936 0.93303619491044 0.15906232605525 137.327 > 69 70 Ba 0.67115521301936 0.93303619491044 0.65906232605525 137.327 > 69 71 Ba 0.32884478698064 0.06696380508956 0.15906232605525 137.327 > 71 72 Ba 0.32884478698064 0.06696380508956 0.65906232605525 137.327 > 71 73 Ba 0.82884478698064 0.43303619491044 0.15906232605525 137.327 > 73 74 Ba 0.82884478698064 0.43303619491044 0.65906232605525 137.327 > 73 75 Ba 0.17115521301936 0.56696380508956 0.15906232605525 137.327 > 75 76 Ba 0.17115521301936 0.56696380508956 0.65906232605525 137.327 > 75 77 Ba 0.32884478698064 0.06696380508956 0.34093767394475 137.327 > 77 78 Ba 0.32884478698064 0.06696380508956 0.84093767394475 137.327 > 77 79 Ba 0.67115521301936 0.93303619491044 0.34093767394475 137.327 > 79 80 Ba 0.67115521301936 0.93303619491044 0.84093767394475 137.327 > 79 81 Ba 0.72524096067301 0.08268379053938 0.00000000000000 137.327 > 81 82 Ba 0.72524096067301 0.08268379053938 0.50000000000000 137.327 > 81 83 Ba 0.27475903932699 0.91731620946062 0.00000000000000 137.327 > 83 84 Ba 0.27475903932699 0.91731620946062 0.50000000000000 137.327 > 83 85 Ba 0.22524096067301 0.41731620946062 0.00000000000000 137.327 > 85 86 Ba 0.22524096067301 0.41731620946062 0.50000000000000 137.327 > 85 87 Ba 0.77475903932699 0.58268379053938 0.00000000000000 137.327 > 87 88 Ba 0.77475903932699 0.58268379053938 0.50000000000000 137.327 > 87 89 Ba 0.90347752363470 0.73651361222583 0.35883721861638 137.327 > 89 90 Ba 0.90347752363470 0.73651361222583 0.85883721861638 137.327 > 89 91 Ba 0.09652247636530 0.26348638777417 0.35883721861638 137.327 > 91 92 Ba 0.09652247636530 0.26348638777417 0.85883721861638 137.327 > 91 93 Ba 0.40347752363470 0.76348638777417 0.14116278138362 137.327 > 93 94 Ba 0.40347752363470 0.76348638777417 0.64116278138362 137.327 > 93 95 Ba 0.59652247636530 0.23651361222583 0.14116278138362 137.327 > 95 96 Ba 0.59652247636530 0.23651361222583 0.64116278138362 137.327 > 95 97 Ba 0.09652247636530 0.26348638777417 0.14116278138362 137.327 > 97 98 Ba 0.09652247636530 0.26348638777417 0.64116278138362 137.327 > 97 99 Ba 0.90347752363470 0.73651361222583 0.14116278138362 137.327 > 99 100 Ba 0.90347752363470 0.73651361222583 0.64116278138362 137.327 > 99 101 Ba 0.59652247636530 0.23651361222583 0.35883721861638 137.327 > 101 102 Ba 0.59652247636530 0.23651361222583 0.85883721861638 137.327 > 101 103 Ba 0.40347752363470 0.76348638777417 0.35883721861638 137.327 > 103 104 Ba 0.40347752363470 0.76348638777417 0.85883721861638 137.327 > 103 105 Ba 0.89329149152521 0.29380152494484 0.00000000000000 137.327 > 105 106 Ba 0.89329149152521 0.29380152494484 0.50000000000000 137.327 > 105 107 Ba 0.10670850847479 0.70619847505516 0.00000000000000 137.327 > 107 108 Ba 0.10670850847479 0.70619847505516 0.50000000000000 137.327 > 107 109 Ba 0.39329149152521 0.20619847505516 0.00000000000000 137.327 > 109 110 Ba 0.39329149152521 0.20619847505516 0.50000000000000 137.327 > 109 111 Ba 0.60670850847479 0.79380152494484 0.00000000000000 137.327 > 111 112 Ba 0.60670850847479 0.79380152494484 0.50000000000000 137.327 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7881050 0.0000000 0.0000000 0.0000000 9.4409580 0.0000000 0.0000000 0.0000000 10.3760580 -------------------------- Born effective charges -------------------------- 1 P -3.7484666 0.2184968 0.0000000 0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 2 P -3.7484666 0.2184968 0.0000000 0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 3 P -3.7484666 -0.2184968 0.0000000 -0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 4 P -3.7484666 -0.2184968 0.0000000 -0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 5 P -2.4341143 -0.0986437 0.0000000 -0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 6 P -2.4341143 -0.0986437 0.0000000 -0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 7 P -2.4341143 0.0986437 0.0000000 0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 8 P -2.4341143 0.0986437 0.0000000 0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 9 P -3.7361262 -0.1239838 0.1176836 -0.1511020 -3.3895616 0.1266463 -0.0466565 -0.0906573 -3.5583510 10 P -3.7361262 -0.1239838 -0.1176836 -0.1511020 -3.3895616 -0.1266463 0.0466565 0.0906573 -3.5583510 11 P -3.7361262 0.1239838 -0.1176836 0.1511020 -3.3895616 0.1266463 0.0466565 -0.0906573 -3.5583510 12 P -3.7361262 0.1239838 0.1176836 0.1511020 -3.3895616 -0.1266463 -0.0466565 0.0906573 -3.5583510 13 P -3.7361262 -0.1239838 0.1176836 -0.1511020 -3.3895616 0.1266463 -0.0466565 -0.0906573 -3.5583510 14 P -3.7361262 -0.1239838 -0.1176836 -0.1511020 -3.3895616 -0.1266463 0.0466565 0.0906573 -3.5583510 15 P -3.7361262 0.1239838 -0.1176836 0.1511020 -3.3895616 0.1266463 0.0466565 -0.0906573 -3.5583510 16 P -3.7361262 0.1239838 0.1176836 0.1511020 -3.3895616 -0.1266463 -0.0466565 0.0906573 -3.5583510 17 P -3.5472498 -0.2686261 0.0000000 -0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 18 P -3.5472498 -0.2686261 0.0000000 -0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 19 P -3.5472498 0.2686261 0.0000000 0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 20 P -3.5472498 0.2686261 0.0000000 0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 21 P -2.8456325 -0.2064143 0.0000000 0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 22 P -2.8456325 0.2064143 0.0000000 -0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 23 P -2.8456325 -0.2064143 0.0000000 0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 24 P -2.8456325 0.2064143 0.0000000 -0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 25 Ba 2.3337003 0.0617881 0.0000000 0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 26 Ba 2.3337003 0.0617881 0.0000000 0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 27 Ba 2.3337003 -0.0617881 0.0000000 -0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 28 Ba 2.3337003 -0.0617881 0.0000000 -0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 29 Ba 2.1647818 -0.2041414 0.0000000 -0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 30 Ba 2.1647818 0.2041414 0.0000000 0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 31 Ba 2.1647818 -0.2041414 0.0000000 -0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 32 Ba 2.1647818 0.2041414 0.0000000 0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 33 Ba 2.6500716 0.3253548 0.0408250 0.3569942 2.1525608 0.2341825 -0.3292853 0.0406089 2.8453122 34 Ba 2.6500716 0.3253548 -0.0408250 0.3569942 2.1525608 -0.2341825 0.3292853 -0.0406089 2.8453122 35 Ba 2.6500716 -0.3253548 -0.0408250 -0.3569942 2.1525608 0.2341825 0.3292853 0.0406089 2.8453122 36 Ba 2.6500716 -0.3253548 0.0408250 -0.3569942 2.1525608 -0.2341825 -0.3292853 -0.0406089 2.8453122 37 Ba 2.6500716 0.3253548 0.0408250 0.3569942 2.1525608 0.2341825 -0.3292853 0.0406089 2.8453122 38 Ba 2.6500716 0.3253548 -0.0408250 0.3569942 2.1525608 -0.2341825 0.3292853 -0.0406089 2.8453122 39 Ba 2.6500716 -0.3253548 -0.0408250 -0.3569942 2.1525608 0.2341825 0.3292853 0.0406089 2.8453122 40 Ba 2.6500716 -0.3253548 0.0408250 -0.3569942 2.1525608 -0.2341825 -0.3292853 -0.0406089 2.8453122 41 Ba 2.5110690 0.0992581 0.0000000 0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 42 Ba 2.5110690 0.0992581 0.0000000 0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 43 Ba 2.5110690 -0.0992581 0.0000000 -0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 44 Ba 2.5110690 -0.0992581 0.0000000 -0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 45 Ba 2.6454484 0.1555811 -0.1984093 0.0565213 2.2232114 0.3208751 -0.1388927 -0.1830628 2.9128942 46 Ba 2.6454484 0.1555811 0.1984093 0.0565213 2.2232114 -0.3208751 0.1388927 0.1830628 2.9128942 47 Ba 2.6454484 -0.1555811 0.1984093 -0.0565213 2.2232114 0.3208751 0.1388927 -0.1830628 2.9128942 48 Ba 2.6454484 -0.1555811 -0.1984093 -0.0565213 2.2232114 -0.3208751 -0.1388927 0.1830628 2.9128942 49 Ba 2.6454484 0.1555811 -0.1984093 0.0565213 2.2232114 0.3208751 -0.1388927 -0.1830628 2.9128942 50 Ba 2.6454484 0.1555811 0.1984093 0.0565213 2.2232114 -0.3208751 0.1388927 0.1830628 2.9128942 51 Ba 2.6454484 -0.1555811 0.1984093 -0.0565213 2.2232114 0.3208751 0.1388927 -0.1830628 2.9128942 52 Ba 2.6454484 -0.1555811 -0.1984093 -0.0565213 2.2232114 -0.3208751 -0.1388927 0.1830628 2.9128942 53 Ba 2.4471243 -0.1665259 0.0000000 -0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 54 Ba 2.4471243 -0.1665259 0.0000000 -0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 55 Ba 2.4471243 0.1665259 0.0000000 0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 56 Ba 2.4471243 0.1665259 0.0000000 0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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[ 105, 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:35:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:35:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.489278320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.168969579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.248161229999999 Atomic positions (fractional): 1 P 0.63733696598620 0.36037333985934 0.00000000000000 30.974 2 P 0.36266303401380 0.63962666014066 0.00000000000000 30.974 3 P 0.13733696598620 0.13962666014066 0.00000000000000 30.974 4 P 0.86266303401380 0.86037333985934 0.00000000000000 30.974 5 P 0.03377415488534 0.42083062724849 0.50000000000000 30.974 6 P 0.96622584511466 0.57916937275151 0.50000000000000 30.974 7 P 0.53377415488534 0.07916937275151 0.50000000000000 30.974 8 P 0.46622584511466 0.92083062724849 0.50000000000000 30.974 9 P 0.33604619399908 0.32081783569367 0.23618519737472 30.974 10 P 0.66395380600092 0.67918216430633 0.23618519737472 30.974 11 P 0.83604619399908 0.17918216430633 0.76381480262528 30.974 12 P 0.16395380600092 0.82081783569367 0.76381480262528 30.974 13 P 0.66395380600092 0.67918216430633 0.76381480262528 30.974 14 P 0.33604619399908 0.32081783569367 0.76381480262528 30.974 15 P 0.16395380600092 0.82081783569367 0.23618519737472 30.974 16 P 0.83604619399908 0.17918216430633 0.23618519737472 30.974 17 P 0.63712553457318 0.38654760506670 0.50000000000000 30.974 18 P 0.36287446542682 0.61345239493329 0.50000000000000 30.974 19 P 0.13712553457318 0.11345239493329 0.50000000000000 30.974 20 P 0.86287446542682 0.88654760506671 0.50000000000000 30.974 21 P 0.00000000000000 0.50000000000000 0.89854686737834 30.974 22 P 0.50000000000000 0.00000000000000 0.10145313262166 30.974 23 P 0.00000000000000 0.50000000000000 0.10145313262166 30.974 24 P 0.50000000000000 0.00000000000000 0.89854686737834 30.974 25 Ba 0.12248958094729 0.87183519850300 0.50000000000000 137.327 26 Ba 0.87751041905271 0.12816480149699 0.50000000000000 137.327 27 Ba 0.62248958094729 0.62816480149700 0.50000000000000 137.327 28 Ba 0.37751041905271 0.37183519850301 0.50000000000000 137.327 29 Ba 0.00000000000000 0.00000000000000 0.81879315925618 137.327 30 Ba 0.50000000000000 0.50000000000000 0.18120684074383 137.327 31 Ba 0.00000000000000 0.00000000000000 0.18120684074383 137.327 32 Ba 0.50000000000000 0.50000000000000 0.81879315925618 137.327 33 Ba 0.17115521301936 0.56696380508956 0.68187534788949 137.327 34 Ba 0.82884478698064 0.43303619491044 0.68187534788949 137.327 35 Ba 0.67115521301936 0.93303619491044 0.31812465211051 137.327 36 Ba 0.32884478698064 0.06696380508956 0.31812465211051 137.327 37 Ba 0.82884478698064 0.43303619491044 0.31812465211051 137.327 38 Ba 0.17115521301936 0.56696380508956 0.31812465211051 137.327 39 Ba 0.32884478698064 0.06696380508956 0.68187534788949 137.327 40 Ba 0.67115521301936 0.93303619491044 0.68187534788949 137.327 41 Ba 0.72524096067301 0.08268379053938 0.00000000000000 137.327 42 Ba 0.27475903932699 0.91731620946062 0.00000000000000 137.327 43 Ba 0.22524096067301 0.41731620946062 0.00000000000000 137.327 44 Ba 0.77475903932699 0.58268379053938 0.00000000000000 137.327 45 Ba 0.90347752363470 0.73651361222583 0.71767443723276 137.327 46 Ba 0.09652247636530 0.26348638777417 0.71767443723276 137.327 47 Ba 0.40347752363470 0.76348638777417 0.28232556276725 137.327 48 Ba 0.59652247636530 0.23651361222583 0.28232556276725 137.327 49 Ba 0.09652247636530 0.26348638777417 0.28232556276725 137.327 50 Ba 0.90347752363470 0.73651361222583 0.28232556276725 137.327 51 Ba 0.59652247636530 0.23651361222583 0.71767443723276 137.327 52 Ba 0.40347752363470 0.76348638777417 0.71767443723276 137.327 53 Ba 0.89329149152521 0.29380152494484 0.00000000000000 137.327 54 Ba 0.10670850847479 0.70619847505516 0.00000000000000 137.327 55 Ba 0.39329149152521 0.20619847505516 0.00000000000000 137.327 56 Ba 0.60670850847479 0.79380152494484 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.489278320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.168969579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 22.496322459999998 Atomic positions (fractional): 1 P 0.63733696598620 0.36037333985934 0.00000000000000 30.974 > 1 2 P 0.63733696598620 0.36037333985934 0.50000000000000 30.974 > 1 3 P 0.36266303401380 0.63962666014066 0.00000000000000 30.974 > 3 4 P 0.36266303401380 0.63962666014066 0.50000000000000 30.974 > 3 5 P 0.13733696598620 0.13962666014066 0.00000000000000 30.974 > 5 6 P 0.13733696598620 0.13962666014066 0.50000000000000 30.974 > 5 7 P 0.86266303401380 0.86037333985934 0.00000000000000 30.974 > 7 8 P 0.86266303401380 0.86037333985934 0.50000000000000 30.974 > 7 9 P 0.03377415488534 0.42083062724849 0.25000000000000 30.974 > 9 10 P 0.03377415488534 0.42083062724849 0.75000000000000 30.974 > 9 11 P 0.96622584511466 0.57916937275151 0.25000000000000 30.974 > 11 12 P 0.96622584511466 0.57916937275151 0.75000000000000 30.974 > 11 13 P 0.53377415488534 0.07916937275151 0.25000000000000 30.974 > 13 14 P 0.53377415488534 0.07916937275151 0.75000000000000 30.974 > 13 15 P 0.46622584511466 0.92083062724849 0.25000000000000 30.974 > 15 16 P 0.46622584511466 0.92083062724849 0.75000000000000 30.974 > 15 17 P 0.33604619399908 0.32081783569367 0.11809259868736 30.974 > 17 18 P 0.33604619399908 0.32081783569367 0.61809259868736 30.974 > 17 19 P 0.66395380600092 0.67918216430633 0.11809259868736 30.974 > 19 20 P 0.66395380600092 0.67918216430633 0.61809259868736 30.974 > 19 21 P 0.83604619399908 0.17918216430633 0.38190740131264 30.974 > 21 22 P 0.83604619399908 0.17918216430633 0.88190740131264 30.974 > 21 23 P 0.16395380600092 0.82081783569367 0.38190740131264 30.974 > 23 24 P 0.16395380600092 0.82081783569367 0.88190740131264 30.974 > 23 25 P 0.66395380600092 0.67918216430633 0.38190740131264 30.974 > 25 26 P 0.66395380600092 0.67918216430633 0.88190740131264 30.974 > 25 27 P 0.33604619399908 0.32081783569367 0.38190740131264 30.974 > 27 28 P 0.33604619399908 0.32081783569367 0.88190740131264 30.974 > 27 29 P 0.16395380600092 0.82081783569367 0.11809259868736 30.974 > 29 30 P 0.16395380600092 0.82081783569367 0.61809259868736 30.974 > 29 31 P 0.83604619399908 0.17918216430633 0.11809259868736 30.974 > 31 32 P 0.83604619399908 0.17918216430633 0.61809259868736 30.974 > 31 33 P 0.63712553457318 0.38654760506670 0.25000000000000 30.974 > 33 34 P 0.63712553457318 0.38654760506670 0.75000000000000 30.974 > 33 35 P 0.36287446542682 0.61345239493329 0.25000000000000 30.974 > 35 36 P 0.36287446542682 0.61345239493329 0.75000000000000 30.974 > 35 37 P 0.13712553457318 0.11345239493329 0.25000000000000 30.974 > 37 38 P 0.13712553457318 0.11345239493329 0.75000000000000 30.974 > 37 39 P 0.86287446542682 0.88654760506671 0.25000000000000 30.974 > 39 40 P 0.86287446542682 0.88654760506671 0.75000000000000 30.974 > 39 41 P 0.00000000000000 0.50000000000000 0.44927343368917 30.974 > 41 42 P 0.00000000000000 0.50000000000000 0.94927343368917 30.974 > 41 43 P 0.50000000000000 0.00000000000000 0.05072656631083 30.974 > 43 44 P 0.50000000000000 0.00000000000000 0.55072656631083 30.974 > 43 45 P 0.00000000000000 0.50000000000000 0.05072656631083 30.974 > 45 46 P 0.00000000000000 0.50000000000000 0.55072656631083 30.974 > 45 47 P 0.50000000000000 0.00000000000000 0.44927343368917 30.974 > 47 48 P 0.50000000000000 0.00000000000000 0.94927343368917 30.974 > 47 49 Ba 0.12248958094729 0.87183519850300 0.25000000000000 137.327 > 49 50 Ba 0.12248958094729 0.87183519850300 0.75000000000000 137.327 > 49 51 Ba 0.87751041905271 0.12816480149699 0.25000000000000 137.327 > 51 52 Ba 0.87751041905271 0.12816480149699 0.75000000000000 137.327 > 51 53 Ba 0.62248958094729 0.62816480149700 0.25000000000000 137.327 > 53 54 Ba 0.62248958094729 0.62816480149700 0.75000000000000 137.327 > 53 55 Ba 0.37751041905271 0.37183519850301 0.25000000000000 137.327 > 55 56 Ba 0.37751041905271 0.37183519850301 0.75000000000000 137.327 > 55 57 Ba 0.00000000000000 0.00000000000000 0.40939657962809 137.327 > 57 58 Ba 0.00000000000000 0.00000000000000 0.90939657962809 137.327 > 57 59 Ba 0.50000000000000 0.50000000000000 0.09060342037191 137.327 > 59 60 Ba 0.50000000000000 0.50000000000000 0.59060342037191 137.327 > 59 61 Ba 0.00000000000000 0.00000000000000 0.09060342037191 137.327 > 61 62 Ba 0.00000000000000 0.00000000000000 0.59060342037191 137.327 > 61 63 Ba 0.50000000000000 0.50000000000000 0.40939657962809 137.327 > 63 64 Ba 0.50000000000000 0.50000000000000 0.90939657962809 137.327 > 63 65 Ba 0.17115521301936 0.56696380508956 0.34093767394475 137.327 > 65 66 Ba 0.17115521301936 0.56696380508956 0.84093767394475 137.327 > 65 67 Ba 0.82884478698064 0.43303619491044 0.34093767394475 137.327 > 67 68 Ba 0.82884478698064 0.43303619491044 0.84093767394475 137.327 > 67 69 Ba 0.67115521301936 0.93303619491044 0.15906232605525 137.327 > 69 70 Ba 0.67115521301936 0.93303619491044 0.65906232605525 137.327 > 69 71 Ba 0.32884478698064 0.06696380508956 0.15906232605525 137.327 > 71 72 Ba 0.32884478698064 0.06696380508956 0.65906232605525 137.327 > 71 73 Ba 0.82884478698064 0.43303619491044 0.15906232605525 137.327 > 73 74 Ba 0.82884478698064 0.43303619491044 0.65906232605525 137.327 > 73 75 Ba 0.17115521301936 0.56696380508956 0.15906232605525 137.327 > 75 76 Ba 0.17115521301936 0.56696380508956 0.65906232605525 137.327 > 75 77 Ba 0.32884478698064 0.06696380508956 0.34093767394475 137.327 > 77 78 Ba 0.32884478698064 0.06696380508956 0.84093767394475 137.327 > 77 79 Ba 0.67115521301936 0.93303619491044 0.34093767394475 137.327 > 79 80 Ba 0.67115521301936 0.93303619491044 0.84093767394475 137.327 > 79 81 Ba 0.72524096067301 0.08268379053938 0.00000000000000 137.327 > 81 82 Ba 0.72524096067301 0.08268379053938 0.50000000000000 137.327 > 81 83 Ba 0.27475903932699 0.91731620946062 0.00000000000000 137.327 > 83 84 Ba 0.27475903932699 0.91731620946062 0.50000000000000 137.327 > 83 85 Ba 0.22524096067301 0.41731620946062 0.00000000000000 137.327 > 85 86 Ba 0.22524096067301 0.41731620946062 0.50000000000000 137.327 > 85 87 Ba 0.77475903932699 0.58268379053938 0.00000000000000 137.327 > 87 88 Ba 0.77475903932699 0.58268379053938 0.50000000000000 137.327 > 87 89 Ba 0.90347752363470 0.73651361222583 0.35883721861638 137.327 > 89 90 Ba 0.90347752363470 0.73651361222583 0.85883721861638 137.327 > 89 91 Ba 0.09652247636530 0.26348638777417 0.35883721861638 137.327 > 91 92 Ba 0.09652247636530 0.26348638777417 0.85883721861638 137.327 > 91 93 Ba 0.40347752363470 0.76348638777417 0.14116278138362 137.327 > 93 94 Ba 0.40347752363470 0.76348638777417 0.64116278138362 137.327 > 93 95 Ba 0.59652247636530 0.23651361222583 0.14116278138362 137.327 > 95 96 Ba 0.59652247636530 0.23651361222583 0.64116278138362 137.327 > 95 97 Ba 0.09652247636530 0.26348638777417 0.14116278138362 137.327 > 97 98 Ba 0.09652247636530 0.26348638777417 0.64116278138362 137.327 > 97 99 Ba 0.90347752363470 0.73651361222583 0.14116278138362 137.327 > 99 100 Ba 0.90347752363470 0.73651361222583 0.64116278138362 137.327 > 99 101 Ba 0.59652247636530 0.23651361222583 0.35883721861638 137.327 > 101 102 Ba 0.59652247636530 0.23651361222583 0.85883721861638 137.327 > 101 103 Ba 0.40347752363470 0.76348638777417 0.35883721861638 137.327 > 103 104 Ba 0.40347752363470 0.76348638777417 0.85883721861638 137.327 > 103 105 Ba 0.89329149152521 0.29380152494484 0.00000000000000 137.327 > 105 106 Ba 0.89329149152521 0.29380152494484 0.50000000000000 137.327 > 105 107 Ba 0.10670850847479 0.70619847505516 0.00000000000000 137.327 > 107 108 Ba 0.10670850847479 0.70619847505516 0.50000000000000 137.327 > 107 109 Ba 0.39329149152521 0.20619847505516 0.00000000000000 137.327 > 109 110 Ba 0.39329149152521 0.20619847505516 0.50000000000000 137.327 > 109 111 Ba 0.60670850847479 0.79380152494484 0.00000000000000 137.327 > 111 112 Ba 0.60670850847479 0.79380152494484 0.50000000000000 137.327 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.7881050 0.0000000 0.0000000 0.0000000 9.4409580 0.0000000 0.0000000 0.0000000 10.3760580 -------------------------- Born effective charges -------------------------- 1 P -3.7484666 0.2184968 0.0000000 0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 2 P -3.7484666 0.2184968 0.0000000 0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 3 P -3.7484666 -0.2184968 0.0000000 -0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 4 P -3.7484666 -0.2184968 0.0000000 -0.2230443 -3.6402820 0.0000000 0.0000000 0.0000000 -3.4020750 5 P -2.4341143 -0.0986437 0.0000000 -0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 6 P -2.4341143 -0.0986437 0.0000000 -0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 7 P -2.4341143 0.0986437 0.0000000 0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 8 P -2.4341143 0.0986437 0.0000000 0.2971070 -2.1266749 0.0000000 0.0000000 0.0000000 -2.8788626 9 P -3.7361262 -0.1239838 0.1176836 -0.1511020 -3.3895616 0.1266463 -0.0466565 -0.0906573 -3.5583510 10 P -3.7361262 -0.1239838 -0.1176836 -0.1511020 -3.3895616 -0.1266463 0.0466565 0.0906573 -3.5583510 11 P -3.7361262 0.1239838 -0.1176836 0.1511020 -3.3895616 0.1266463 0.0466565 -0.0906573 -3.5583510 12 P -3.7361262 0.1239838 0.1176836 0.1511020 -3.3895616 -0.1266463 -0.0466565 0.0906573 -3.5583510 13 P -3.7361262 -0.1239838 0.1176836 -0.1511020 -3.3895616 0.1266463 -0.0466565 -0.0906573 -3.5583510 14 P -3.7361262 -0.1239838 -0.1176836 -0.1511020 -3.3895616 -0.1266463 0.0466565 0.0906573 -3.5583510 15 P -3.7361262 0.1239838 -0.1176836 0.1511020 -3.3895616 0.1266463 0.0466565 -0.0906573 -3.5583510 16 P -3.7361262 0.1239838 0.1176836 0.1511020 -3.3895616 -0.1266463 -0.0466565 0.0906573 -3.5583510 17 P -3.5472498 -0.2686261 0.0000000 -0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 18 P -3.5472498 -0.2686261 0.0000000 -0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 19 P -3.5472498 0.2686261 0.0000000 0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 20 P -3.5472498 0.2686261 0.0000000 0.2824955 -3.4033393 0.0000000 0.0000000 0.0000000 -4.1410555 21 P -2.8456325 -0.2064143 0.0000000 0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 22 P -2.8456325 0.2064143 0.0000000 -0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 23 P -2.8456325 -0.2064143 0.0000000 0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 24 P -2.8456325 0.2064143 0.0000000 -0.0510000 -2.4269382 0.0000000 0.0000000 0.0000000 -2.7423296 25 Ba 2.3337003 0.0617881 0.0000000 0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 26 Ba 2.3337003 0.0617881 0.0000000 0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 27 Ba 2.3337003 -0.0617881 0.0000000 -0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 28 Ba 2.3337003 -0.0617881 0.0000000 -0.0724874 2.2796629 0.0000000 0.0000000 0.0000000 2.5959987 29 Ba 2.1647818 -0.2041414 0.0000000 -0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 30 Ba 2.1647818 0.2041414 0.0000000 0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 31 Ba 2.1647818 -0.2041414 0.0000000 -0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 32 Ba 2.1647818 0.2041414 0.0000000 0.1484984 2.5865263 0.0000000 0.0000000 0.0000000 2.3444746 33 Ba 2.6500716 0.3253548 0.0408250 0.3569942 2.1525608 0.2341825 -0.3292853 0.0406089 2.8453122 34 Ba 2.6500716 0.3253548 -0.0408250 0.3569942 2.1525608 -0.2341825 0.3292853 -0.0406089 2.8453122 35 Ba 2.6500716 -0.3253548 -0.0408250 -0.3569942 2.1525608 0.2341825 0.3292853 0.0406089 2.8453122 36 Ba 2.6500716 -0.3253548 0.0408250 -0.3569942 2.1525608 -0.2341825 -0.3292853 -0.0406089 2.8453122 37 Ba 2.6500716 0.3253548 0.0408250 0.3569942 2.1525608 0.2341825 -0.3292853 0.0406089 2.8453122 38 Ba 2.6500716 0.3253548 -0.0408250 0.3569942 2.1525608 -0.2341825 0.3292853 -0.0406089 2.8453122 39 Ba 2.6500716 -0.3253548 -0.0408250 -0.3569942 2.1525608 0.2341825 0.3292853 0.0406089 2.8453122 40 Ba 2.6500716 -0.3253548 0.0408250 -0.3569942 2.1525608 -0.2341825 -0.3292853 -0.0406089 2.8453122 41 Ba 2.5110690 0.0992581 0.0000000 0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 42 Ba 2.5110690 0.0992581 0.0000000 0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 43 Ba 2.5110690 -0.0992581 0.0000000 -0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 44 Ba 2.5110690 -0.0992581 0.0000000 -0.0166658 2.5696485 0.0000000 0.0000000 0.0000000 1.8240887 45 Ba 2.6454484 0.1555811 -0.1984093 0.0565213 2.2232114 0.3208751 -0.1388927 -0.1830628 2.9128942 46 Ba 2.6454484 0.1555811 0.1984093 0.0565213 2.2232114 -0.3208751 0.1388927 0.1830628 2.9128942 47 Ba 2.6454484 -0.1555811 0.1984093 -0.0565213 2.2232114 0.3208751 0.1388927 -0.1830628 2.9128942 48 Ba 2.6454484 -0.1555811 -0.1984093 -0.0565213 2.2232114 -0.3208751 -0.1388927 0.1830628 2.9128942 49 Ba 2.6454484 0.1555811 -0.1984093 0.0565213 2.2232114 0.3208751 -0.1388927 -0.1830628 2.9128942 50 Ba 2.6454484 0.1555811 0.1984093 0.0565213 2.2232114 -0.3208751 0.1388927 0.1830628 2.9128942 51 Ba 2.6454484 -0.1555811 0.1984093 -0.0565213 2.2232114 0.3208751 0.1388927 -0.1830628 2.9128942 52 Ba 2.6454484 -0.1555811 -0.1984093 -0.0565213 2.2232114 -0.3208751 -0.1388927 0.1830628 2.9128942 53 Ba 2.4471243 -0.1665259 0.0000000 -0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 54 Ba 2.4471243 -0.1665259 0.0000000 -0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 55 Ba 2.4471243 0.1665259 0.0000000 0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 56 Ba 2.4471243 0.1665259 0.0000000 0.1942707 2.1889756 0.0000000 0.0000000 0.0000000 2.0000499 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 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: 0.34, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 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 0.550 ( 0.000 0.000 0.000) 0.000 0.591 ( 0.000 0.000 0.000) 0.000 0.708 ( 0.000 0.000 0.000) 0.000 0.881 ( 0.000 0.000 0.000) 0.000 0.914 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.150 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.670 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.905 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.072 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 5.175 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 5.383 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.539 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.154 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.343 ( 0.000 0.000 0.000) 0.000 6.387 ( 0.000 0.000 0.000) 0.000 6.477 ( 0.000 0.000 0.000) 0.000 6.478 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 6.596 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 6.869 ( 0.000 0.000 0.000) 0.000 6.870 ( 0.000 0.000 0.000) 0.000 6.911 ( 0.000 0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 7.531 ( 0.000 0.000 0.000) 0.000 7.639 ( 0.000 0.000 0.000) 0.000 11.162 ( 0.000 0.000 0.000) 0.000 11.185 ( 0.000 0.000 0.000) 0.000 11.913 ( 0.000 0.000 0.000) 0.000 11.915 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 16.471 0.000 0.000) 16.471 0.376 ( 17.894 0.000 0.000) 17.894 0.595 ( 15.550 0.000 0.000) 15.550 0.629 ( 16.592 0.000 0.000) 16.592 0.634 ( 3.914 0.000 0.000) 3.914 0.676 ( -0.346 0.000 0.000) 0.346 0.876 ( -2.079 0.000 0.000) 2.079 0.933 ( -13.629 0.000 0.000) 13.629 0.997 ( -7.364 0.000 0.000) 7.364 1.010 ( 7.554 0.000 0.000) 7.554 1.053 ( -8.790 0.000 0.000) 8.790 1.085 ( -9.852 0.000 0.000) 9.852 1.102 ( -5.014 0.000 0.000) 5.014 1.133 ( -4.052 0.000 0.000) 4.052 1.170 ( -6.813 0.000 0.000) 6.813 1.171 ( 0.248 0.000 0.000) 0.248 1.211 ( 0.523 0.000 0.000) 0.523 1.280 ( 4.408 0.000 0.000) 4.408 1.296 ( -4.393 0.000 0.000) 4.393 1.298 ( -2.052 0.000 0.000) 2.052 1.326 ( 1.293 0.000 0.000) 1.293 1.331 ( -2.132 0.000 0.000) 2.132 1.393 ( 0.849 0.000 0.000) 0.849 1.402 ( 1.533 0.000 0.000) 1.533 1.468 ( -2.755 0.000 0.000) 2.755 1.500 ( 6.011 0.000 0.000) 6.011 1.508 ( -0.854 0.000 0.000) 0.854 1.568 ( 2.293 0.000 0.000) 2.293 1.573 ( -3.408 0.000 0.000) 3.408 1.579 ( -1.218 0.000 0.000) 1.218 1.679 ( -8.356 0.000 0.000) 8.356 1.688 ( 9.358 0.000 0.000) 9.358 1.730 ( -2.532 0.000 0.000) 2.532 1.743 ( -4.229 0.000 0.000) 4.229 1.771 ( -1.593 0.000 0.000) 1.593 1.772 ( 4.123 0.000 0.000) 4.123 1.795 ( -3.021 0.000 0.000) 3.021 1.818 ( -1.712 0.000 0.000) 1.712 1.834 ( -0.707 0.000 0.000) 0.707 1.843 ( -6.423 0.000 0.000) 6.423 1.905 ( -2.610 0.000 0.000) 2.610 1.906 ( 4.587 0.000 0.000) 4.587 1.933 ( 1.496 0.000 0.000) 1.496 2.000 ( 2.431 0.000 0.000) 2.431 2.019 ( 1.705 0.000 0.000) 1.705 2.071 ( 4.832 0.000 0.000) 4.832 2.079 ( -1.321 0.000 0.000) 1.321 2.090 ( -2.945 0.000 0.000) 2.945 2.122 ( -0.364 0.000 0.000) 0.364 2.135 ( 1.533 0.000 0.000) 1.533 2.170 ( -4.929 0.000 0.000) 4.929 2.182 ( -2.740 0.000 0.000) 2.740 2.182 ( -3.163 0.000 0.000) 3.163 2.203 ( 0.632 0.000 0.000) 0.632 2.245 ( -0.215 0.000 0.000) 0.215 2.247 ( -0.215 0.000 0.000) 0.215 2.253 ( -1.210 0.000 0.000) 1.210 2.304 ( -2.917 0.000 0.000) 2.917 2.349 ( 0.414 0.000 0.000) 0.414 2.393 ( 1.613 0.000 0.000) 1.613 2.396 ( -4.001 0.000 0.000) 4.001 2.412 ( -1.004 0.000 0.000) 1.004 2.493 ( 3.327 0.000 0.000) 3.327 2.500 ( 4.881 0.000 0.000) 4.881 2.504 ( 2.603 0.000 0.000) 2.603 2.541 ( 0.562 0.000 0.000) 0.562 2.545 ( -3.718 0.000 0.000) 3.718 2.548 ( 0.110 0.000 0.000) 0.110 2.564 ( 3.214 0.000 0.000) 3.214 2.604 ( 3.760 0.000 0.000) 3.760 2.605 ( -5.508 0.000 0.000) 5.508 2.658 ( 0.668 0.000 0.000) 0.668 2.708 ( -0.821 0.000 0.000) 0.821 2.758 ( -2.312 0.000 0.000) 2.312 2.765 ( 3.606 0.000 0.000) 3.606 2.837 ( -2.660 0.000 0.000) 2.660 2.855 ( -2.722 0.000 0.000) 2.722 2.865 ( -4.480 0.000 0.000) 4.480 2.867 ( 3.840 0.000 0.000) 3.840 2.897 ( 0.258 0.000 0.000) 0.258 2.903 ( 3.499 0.000 0.000) 3.499 2.922 ( -0.370 0.000 0.000) 0.370 2.950 ( 1.975 0.000 0.000) 1.975 3.017 ( 9.422 0.000 0.000) 9.422 3.027 ( 4.438 0.000 0.000) 4.438 3.069 ( 1.920 0.000 0.000) 1.920 3.089 ( -3.242 0.000 0.000) 3.242 3.158 ( 4.534 0.000 0.000) 4.534 3.175 ( -0.200 0.000 0.000) 0.200 3.281 ( 5.830 0.000 0.000) 5.830 3.359 ( 7.952 0.000 0.000) 7.952 3.374 ( 5.306 0.000 0.000) 5.306 3.522 ( -3.081 0.000 0.000) 3.081 3.552 ( 6.438 0.000 0.000) 6.438 3.559 ( -5.611 0.000 0.000) 5.611 3.682 ( -3.478 0.000 0.000) 3.478 3.722 ( 0.685 0.000 0.000) 0.685 3.786 ( 0.335 0.000 0.000) 0.335 3.862 ( -1.445 0.000 0.000) 1.445 3.897 ( -3.016 0.000 0.000) 3.016 3.905 ( -3.143 0.000 0.000) 3.143 3.910 ( -0.572 0.000 0.000) 0.572 4.041 ( 3.413 0.000 0.000) 3.413 4.157 ( 0.497 0.000 0.000) 0.497 4.166 ( -0.370 0.000 0.000) 0.370 4.199 ( 0.129 0.000 0.000) 0.129 4.237 ( -0.103 0.000 0.000) 0.103 4.238 ( 0.731 0.000 0.000) 0.731 4.285 ( 1.072 0.000 0.000) 1.072 4.337 ( -2.231 0.000 0.000) 2.231 4.407 ( -0.324 0.000 0.000) 0.324 4.439 ( -0.847 0.000 0.000) 0.847 4.502 ( 2.800 0.000 0.000) 2.800 4.540 ( 4.979 0.000 0.000) 4.979 4.613 ( 0.714 0.000 0.000) 0.714 4.652 ( -1.708 0.000 0.000) 1.708 4.842 ( 1.964 0.000 0.000) 1.964 4.901 ( -0.618 0.000 0.000) 0.618 4.903 ( 0.614 0.000 0.000) 0.614 4.944 ( -1.141 0.000 0.000) 1.141 5.008 ( -1.528 0.000 0.000) 1.528 5.064 ( -0.839 0.000 0.000) 0.839 5.093 ( -0.956 0.000 0.000) 0.956 5.094 ( -2.383 0.000 0.000) 2.383 5.119 ( 3.577 0.000 0.000) 3.577 5.150 ( 0.955 0.000 0.000) 0.955 5.250 ( -1.728 0.000 0.000) 1.728 5.275 ( -1.911 0.000 0.000) 1.911 5.299 ( 0.442 0.000 0.000) 0.442 5.307 ( 1.470 0.000 0.000) 1.470 5.424 ( 2.110 0.000 0.000) 2.110 5.474 ( -0.538 0.000 0.000) 0.538 5.529 ( -0.057 0.000 0.000) 0.057 5.535 ( -0.316 0.000 0.000) 0.316 5.554 ( -0.617 0.000 0.000) 0.617 5.593 ( -1.484 0.000 0.000) 1.484 5.645 ( 2.701 0.000 0.000) 2.701 5.779 ( -0.328 0.000 0.000) 0.328 5.791 ( 0.061 0.000 0.000) 0.061 5.809 ( 0.050 0.000 0.000) 0.050 5.817 ( -2.688 0.000 0.000) 2.688 5.914 ( -2.953 0.000 0.000) 2.953 5.920 ( 0.557 0.000 0.000) 0.557 5.928 ( -9.457 0.000 0.000) 9.457 6.170 ( 6.330 0.000 0.000) 6.330 6.336 ( -0.856 0.000 0.000) 0.856 6.338 ( -0.218 0.000 0.000) 0.218 6.373 ( 8.453 0.000 0.000) 8.453 6.382 ( 2.436 0.000 0.000) 2.436 6.449 ( -2.610 0.000 0.000) 2.610 6.514 ( -6.884 0.000 0.000) 6.884 6.517 ( 2.733 0.000 0.000) 2.733 6.535 ( 1.202 0.000 0.000) 1.202 6.726 ( -5.235 0.000 0.000) 5.235 6.856 ( 0.074 0.000 0.000) 0.074 6.865 ( -0.235 0.000 0.000) 0.235 6.877 ( 0.499 0.000 0.000) 0.499 6.904 ( -0.605 0.000 0.000) 0.605 7.065 ( 4.075 0.000 0.000) 4.075 7.240 ( -3.264 0.000 0.000) 3.264 7.490 ( -0.317 0.000 0.000) 0.317 7.492 ( -0.591 0.000 0.000) 0.591 7.549 ( 1.498 0.000 0.000) 1.498 7.623 ( -1.532 0.000 0.000) 1.532 11.165 ( 0.296 0.000 0.000) 0.296 11.181 ( -0.331 0.000 0.000) 0.331 11.914 ( 0.024 0.000 0.000) 0.024 11.915 ( -0.033 0.000 0.000) 0.033 ======================= Grid point 2 (3/27) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -8.377 0.000 0.000) 8.377 0.616 ( 8.377 0.000 0.000) 8.377 0.664 ( -6.853 0.000 0.000) 6.853 0.664 ( 6.853 0.000 0.000) 6.853 0.773 ( -2.055 0.000 0.000) 2.055 0.773 ( 2.055 0.000 0.000) 2.055 0.811 ( -5.226 0.000 0.000) 5.226 0.811 ( 5.226 0.000 0.000) 5.226 0.890 ( -1.052 0.000 0.000) 1.052 0.890 ( 1.052 0.000 0.000) 1.052 1.005 ( -5.130 0.000 0.000) 5.130 1.005 ( 5.130 0.000 0.000) 5.130 1.108 ( -2.608 0.000 0.000) 2.608 1.108 ( 2.608 0.000 0.000) 2.608 1.183 ( -1.362 0.000 0.000) 1.362 1.183 ( 1.362 0.000 0.000) 1.362 1.215 ( -6.504 0.000 0.000) 6.504 1.215 ( 6.504 0.000 0.000) 6.504 1.310 ( -0.321 0.000 0.000) 0.321 1.310 ( 0.321 0.000 0.000) 0.321 1.326 ( -1.760 0.000 0.000) 1.760 1.326 ( 1.760 0.000 0.000) 1.760 1.373 ( -3.711 0.000 0.000) 3.711 1.373 ( 3.711 0.000 0.000) 3.711 1.488 ( -5.293 0.000 0.000) 5.293 1.488 ( 5.293 0.000 0.000) 5.293 1.538 ( -1.151 0.000 0.000) 1.151 1.538 ( 1.151 0.000 0.000) 1.151 1.586 ( -3.376 0.000 0.000) 3.376 1.586 ( 3.376 0.000 0.000) 3.376 1.633 ( -4.410 0.000 0.000) 4.410 1.633 ( 4.410 0.000 0.000) 4.410 1.674 ( -0.809 0.000 0.000) 0.809 1.674 ( 0.809 0.000 0.000) 0.809 1.767 ( -1.051 0.000 0.000) 1.051 1.767 ( 1.051 0.000 0.000) 1.051 1.787 ( -0.989 0.000 0.000) 0.989 1.787 ( 0.989 0.000 0.000) 0.989 1.852 ( -1.341 0.000 0.000) 1.341 1.852 ( 1.341 0.000 0.000) 1.341 1.930 ( -8.211 0.000 0.000) 8.211 1.930 ( 8.211 0.000 0.000) 8.211 1.989 ( -5.124 0.000 0.000) 5.124 1.989 ( 5.124 0.000 0.000) 5.124 2.010 ( -4.786 0.000 0.000) 4.786 2.010 ( 4.786 0.000 0.000) 4.786 2.092 ( -4.719 0.000 0.000) 4.719 2.092 ( 4.719 0.000 0.000) 4.719 2.116 ( -1.113 0.000 0.000) 1.113 2.116 ( 1.113 0.000 0.000) 1.113 2.134 ( -1.260 0.000 0.000) 1.260 2.134 ( 1.260 0.000 0.000) 1.260 2.195 ( -5.779 0.000 0.000) 5.779 2.195 ( 5.779 0.000 0.000) 5.779 2.247 ( -0.373 0.000 0.000) 0.373 2.247 ( 0.373 0.000 0.000) 0.373 2.267 ( -1.682 0.000 0.000) 1.682 2.267 ( 1.682 0.000 0.000) 1.682 2.392 ( -2.004 0.000 0.000) 2.004 2.392 ( 2.004 0.000 0.000) 2.004 2.399 ( -4.870 0.000 0.000) 4.870 2.399 ( 4.870 0.000 0.000) 4.870 2.472 ( -4.245 0.000 0.000) 4.245 2.472 ( 4.245 0.000 0.000) 4.245 2.530 ( -0.955 0.000 0.000) 0.955 2.530 ( 0.955 0.000 0.000) 0.955 2.590 ( -1.997 0.000 0.000) 1.997 2.590 ( 1.997 0.000 0.000) 1.997 2.598 ( -0.043 0.000 0.000) 0.043 2.598 ( 0.043 0.000 0.000) 0.043 2.655 ( -4.109 0.000 0.000) 4.109 2.655 ( 4.109 0.000 0.000) 4.109 2.685 ( -2.153 0.000 0.000) 2.153 2.685 ( 2.153 0.000 0.000) 2.153 2.801 ( -0.553 0.000 0.000) 0.553 2.801 ( 0.553 0.000 0.000) 0.553 2.824 ( -0.208 0.000 0.000) 0.208 2.824 ( 0.208 0.000 0.000) 0.208 2.909 ( -0.840 0.000 0.000) 0.840 2.909 ( 0.840 0.000 0.000) 0.840 2.937 ( -2.220 0.000 0.000) 2.220 2.937 ( 2.220 0.000 0.000) 2.220 2.987 ( -5.977 0.000 0.000) 5.977 2.987 ( 5.977 0.000 0.000) 5.977 3.097 ( -0.566 0.000 0.000) 0.566 3.097 ( 0.566 0.000 0.000) 0.566 3.185 ( -1.438 0.000 0.000) 1.438 3.185 ( 1.438 0.000 0.000) 1.438 3.252 ( -11.456 0.000 0.000) 11.456 3.252 ( 11.456 0.000 0.000) 11.456 3.426 ( -7.584 0.000 0.000) 7.584 3.426 ( 7.584 0.000 0.000) 7.584 3.528 ( -7.919 0.000 0.000) 7.919 3.528 ( 7.919 0.000 0.000) 7.919 3.682 ( -5.115 0.000 0.000) 5.115 3.682 ( 5.115 0.000 0.000) 5.115 3.685 ( -8.669 0.000 0.000) 8.669 3.685 ( 8.669 0.000 0.000) 8.669 3.850 ( -0.771 0.000 0.000) 0.771 3.850 ( 0.771 0.000 0.000) 0.771 3.898 ( -0.956 0.000 0.000) 0.956 3.898 ( 0.956 0.000 0.000) 0.956 4.109 ( -3.154 0.000 0.000) 3.154 4.109 ( 3.154 0.000 0.000) 3.154 4.196 ( -0.802 0.000 0.000) 0.802 4.196 ( 0.802 0.000 0.000) 0.802 4.240 ( -0.467 0.000 0.000) 0.467 4.240 ( 0.467 0.000 0.000) 0.467 4.308 ( -1.137 0.000 0.000) 1.137 4.308 ( 1.137 0.000 0.000) 1.137 4.416 ( -1.161 0.000 0.000) 1.161 4.416 ( 1.161 0.000 0.000) 1.161 4.579 ( -4.404 0.000 0.000) 4.404 4.579 ( 4.404 0.000 0.000) 4.404 4.611 ( -1.911 0.000 0.000) 1.911 4.611 ( 1.911 0.000 0.000) 1.911 4.880 ( -1.476 0.000 0.000) 1.476 4.880 ( 1.476 0.000 0.000) 1.476 4.920 ( -1.054 0.000 0.000) 1.054 4.920 ( 1.054 0.000 0.000) 1.054 5.023 ( -2.543 0.000 0.000) 2.543 5.023 ( 2.543 0.000 0.000) 2.543 5.070 ( -0.351 0.000 0.000) 0.351 5.070 ( 0.351 0.000 0.000) 0.351 5.201 ( -3.028 0.000 0.000) 3.028 5.201 ( 3.028 0.000 0.000) 3.028 5.209 ( -4.659 0.000 0.000) 4.659 5.209 ( 4.659 0.000 0.000) 4.659 5.313 ( -0.632 0.000 0.000) 0.632 5.313 ( 0.632 0.000 0.000) 0.632 5.451 ( -1.388 0.000 0.000) 1.388 5.451 ( 1.388 0.000 0.000) 1.388 5.529 ( -0.171 0.000 0.000) 0.171 5.529 ( 0.171 0.000 0.000) 0.171 5.562 ( -1.180 0.000 0.000) 1.180 5.562 ( 1.180 0.000 0.000) 1.180 5.738 ( -5.263 0.000 0.000) 5.263 5.738 ( 5.263 0.000 0.000) 5.263 5.792 ( -0.359 0.000 0.000) 0.359 5.792 ( 0.359 0.000 0.000) 0.359 5.801 ( -1.790 0.000 0.000) 1.790 5.801 ( 1.790 0.000 0.000) 1.790 5.910 ( -1.097 0.000 0.000) 1.097 5.910 ( 1.097 0.000 0.000) 1.097 6.293 ( -4.530 0.000 0.000) 4.530 6.293 ( 4.530 0.000 0.000) 4.530 6.372 ( -4.843 0.000 0.000) 4.843 6.372 ( 4.843 0.000 0.000) 4.843 6.396 ( -2.042 0.000 0.000) 2.042 6.396 ( 2.042 0.000 0.000) 2.042 6.551 ( -0.315 0.000 0.000) 0.315 6.551 ( 0.315 0.000 0.000) 0.315 6.580 ( -9.027 0.000 0.000) 9.027 6.580 ( 9.027 0.000 0.000) 9.027 6.860 ( -0.242 0.000 0.000) 0.242 6.860 ( 0.242 0.000 0.000) 0.242 6.890 ( -0.760 0.000 0.000) 0.760 6.890 ( 0.760 0.000 0.000) 0.760 7.156 ( -4.686 0.000 0.000) 4.686 7.156 ( 4.686 0.000 0.000) 4.686 7.486 ( -0.003 0.000 0.000) 0.003 7.486 ( 0.003 0.000 0.000) 0.003 7.585 ( -2.021 0.000 0.000) 2.021 7.585 ( 2.021 0.000 0.000) 2.021 11.173 ( -0.442 0.000 0.000) 0.442 11.173 ( 0.442 0.000 0.000) 0.442 11.914 ( -0.036 0.000 0.000) 0.036 11.914 ( 0.036 0.000 0.000) 0.036 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 0.000 18.702 0.000) 18.702 0.373 ( 0.000 18.854 0.000) 18.854 0.515 ( 0.000 23.861 0.000) 23.861 0.653 ( 0.000 8.577 0.000) 8.577 0.675 ( 0.000 8.035 0.000) 8.035 0.760 ( 0.000 6.213 0.000) 6.213 0.855 ( 0.000 -4.110 0.000) 4.110 0.993 ( 0.000 -11.808 0.000) 11.808 0.995 ( 0.000 1.344 0.000) 1.344 1.052 ( 0.000 -6.078 0.000) 6.078 1.059 ( 0.000 -8.354 0.000) 8.354 1.116 ( 0.000 -11.114 0.000) 11.114 1.146 ( 0.000 -2.079 0.000) 2.079 1.174 ( 0.000 -4.005 0.000) 4.005 1.186 ( 0.000 -0.112 0.000) 0.112 1.210 ( 0.000 -2.632 0.000) 2.632 1.214 ( 0.000 4.092 0.000) 4.092 1.228 ( 0.000 1.510 0.000) 1.510 1.247 ( 0.000 -0.308 0.000) 0.308 1.317 ( 0.000 4.816 0.000) 4.816 1.356 ( 0.000 1.000 0.000) 1.000 1.373 ( 0.000 -0.957 0.000) 0.957 1.399 ( 0.000 -0.159 0.000) 0.159 1.461 ( 0.000 1.151 0.000) 1.151 1.490 ( 0.000 4.444 0.000) 4.444 1.508 ( 0.000 -0.880 0.000) 0.880 1.548 ( 0.000 -2.232 0.000) 2.232 1.549 ( 0.000 5.516 0.000) 5.516 1.580 ( 0.000 5.197 0.000) 5.197 1.610 ( 0.000 1.611 0.000) 1.611 1.652 ( 0.000 3.168 0.000) 3.168 1.724 ( 0.000 -1.017 0.000) 1.017 1.738 ( 0.000 0.841 0.000) 0.841 1.759 ( 0.000 1.878 0.000) 1.878 1.765 ( 0.000 -4.852 0.000) 4.852 1.780 ( 0.000 -6.460 0.000) 6.460 1.790 ( 0.000 -4.857 0.000) 4.857 1.834 ( 0.000 -7.614 0.000) 7.614 1.841 ( 0.000 1.491 0.000) 1.491 1.842 ( 0.000 2.075 0.000) 2.075 1.866 ( 0.000 -1.603 0.000) 1.603 1.893 ( 0.000 1.534 0.000) 1.534 1.944 ( 0.000 -3.880 0.000) 3.880 1.957 ( 0.000 -2.389 0.000) 2.389 2.008 ( 0.000 0.904 0.000) 0.904 2.027 ( 0.000 -6.693 0.000) 6.693 2.058 ( 0.000 -5.076 0.000) 5.076 2.086 ( 0.000 6.024 0.000) 6.024 2.103 ( 0.000 7.193 0.000) 7.193 2.150 ( 0.000 4.639 0.000) 4.639 2.151 ( 0.000 1.219 0.000) 1.219 2.195 ( 0.000 -2.467 0.000) 2.467 2.198 ( 0.000 2.174 0.000) 2.174 2.233 ( 0.000 1.410 0.000) 1.410 2.255 ( 0.000 -1.229 0.000) 1.229 2.318 ( 0.000 -7.324 0.000) 7.324 2.321 ( 0.000 -2.820 0.000) 2.820 2.331 ( 0.000 -2.834 0.000) 2.834 2.336 ( 0.000 1.791 0.000) 1.791 2.404 ( 0.000 -2.045 0.000) 2.045 2.433 ( 0.000 2.366 0.000) 2.366 2.433 ( 0.000 -3.617 0.000) 3.617 2.445 ( 0.000 4.083 0.000) 4.083 2.472 ( 0.000 -1.494 0.000) 1.494 2.509 ( 0.000 -0.683 0.000) 0.683 2.523 ( 0.000 -2.224 0.000) 2.224 2.528 ( 0.000 0.394 0.000) 0.394 2.542 ( 0.000 0.399 0.000) 0.399 2.549 ( 0.000 -4.201 0.000) 4.201 2.562 ( 0.000 -1.377 0.000) 1.377 2.590 ( 0.000 1.603 0.000) 1.603 2.717 ( 0.000 -1.503 0.000) 1.503 2.726 ( 0.000 2.700 0.000) 2.700 2.734 ( 0.000 1.497 0.000) 1.497 2.745 ( 0.000 -2.158 0.000) 2.158 2.803 ( 0.000 0.847 0.000) 0.847 2.809 ( 0.000 2.365 0.000) 2.365 2.829 ( 0.000 -5.482 0.000) 5.482 2.848 ( 0.000 -3.203 0.000) 3.203 2.864 ( 0.000 -2.578 0.000) 2.578 2.925 ( 0.000 0.097 0.000) 0.097 2.935 ( 0.000 0.696 0.000) 0.696 2.972 ( 0.000 2.067 0.000) 2.067 3.017 ( 0.000 1.936 0.000) 1.936 3.020 ( 0.000 0.029 0.000) 0.029 3.068 ( 0.000 -0.614 0.000) 0.614 3.078 ( 0.000 7.502 0.000) 7.502 3.124 ( 0.000 3.365 0.000) 3.365 3.245 ( 0.000 2.460 0.000) 2.460 3.272 ( 0.000 2.542 0.000) 2.542 3.314 ( 0.000 9.070 0.000) 9.070 3.360 ( 0.000 4.237 0.000) 4.237 3.411 ( 0.000 -5.368 0.000) 5.368 3.492 ( 0.000 -7.231 0.000) 7.231 3.662 ( 0.000 2.394 0.000) 2.394 3.703 ( 0.000 3.191 0.000) 3.191 3.721 ( 0.000 1.053 0.000) 1.053 3.736 ( 0.000 -0.453 0.000) 0.453 3.882 ( 0.000 0.615 0.000) 0.615 3.888 ( 0.000 -2.421 0.000) 2.421 3.930 ( 0.000 -2.090 0.000) 2.090 3.932 ( 0.000 -0.185 0.000) 0.185 4.036 ( 0.000 3.677 0.000) 3.677 4.165 ( 0.000 1.756 0.000) 1.756 4.177 ( 0.000 -0.176 0.000) 0.176 4.187 ( 0.000 -2.626 0.000) 2.626 4.225 ( 0.000 2.471 0.000) 2.471 4.264 ( 0.000 1.757 0.000) 1.757 4.301 ( 0.000 1.571 0.000) 1.571 4.378 ( 0.000 -2.181 0.000) 2.181 4.395 ( 0.000 -1.981 0.000) 1.981 4.407 ( 0.000 -3.814 0.000) 3.814 4.493 ( 0.000 1.656 0.000) 1.656 4.563 ( 0.000 -0.882 0.000) 0.882 4.655 ( 0.000 0.242 0.000) 0.242 4.665 ( 0.000 -0.402 0.000) 0.402 4.879 ( 0.000 5.133 0.000) 5.133 4.899 ( 0.000 0.347 0.000) 0.347 4.938 ( 0.000 -1.479 0.000) 1.479 4.979 ( 0.000 -0.510 0.000) 0.510 4.993 ( 0.000 -0.205 0.000) 0.205 5.045 ( 0.000 -0.675 0.000) 0.675 5.103 ( 0.000 -0.887 0.000) 0.887 5.124 ( 0.000 3.959 0.000) 3.959 5.151 ( 0.000 1.441 0.000) 1.441 5.168 ( 0.000 -2.244 0.000) 2.244 5.248 ( 0.000 -2.541 0.000) 2.541 5.287 ( 0.000 -1.856 0.000) 1.856 5.339 ( 0.000 5.189 0.000) 5.189 5.385 ( 0.000 0.207 0.000) 0.207 5.434 ( 0.000 -3.476 0.000) 3.476 5.441 ( 0.000 -1.453 0.000) 1.453 5.473 ( 0.000 1.934 0.000) 1.934 5.532 ( 0.000 0.244 0.000) 0.244 5.541 ( 0.000 0.224 0.000) 0.224 5.569 ( 0.000 0.290 0.000) 0.290 5.579 ( 0.000 -0.452 0.000) 0.452 5.699 ( 0.000 5.015 0.000) 5.015 5.704 ( 0.000 -7.451 0.000) 7.451 5.784 ( 0.000 0.306 0.000) 0.306 5.789 ( 0.000 -0.163 0.000) 0.163 5.939 ( 0.000 3.357 0.000) 3.357 5.996 ( 0.000 0.437 0.000) 0.437 6.012 ( 0.000 -9.856 0.000) 9.856 6.192 ( 0.000 3.662 0.000) 3.662 6.225 ( 0.000 3.570 0.000) 3.570 6.304 ( 0.000 -2.560 0.000) 2.560 6.324 ( 0.000 -7.236 0.000) 7.236 6.352 ( 0.000 -3.152 0.000) 3.152 6.421 ( 0.000 -3.302 0.000) 3.302 6.575 ( 0.000 7.142 0.000) 7.142 6.626 ( 0.000 5.491 0.000) 5.491 6.703 ( 0.000 9.845 0.000) 9.845 6.760 ( 0.000 -2.104 0.000) 2.104 6.830 ( 0.000 -3.564 0.000) 3.564 6.863 ( 0.000 0.473 0.000) 0.473 6.867 ( 0.000 -0.127 0.000) 0.127 6.871 ( 0.000 0.262 0.000) 0.262 6.904 ( 0.000 -0.675 0.000) 0.675 6.980 ( 0.000 -3.939 0.000) 3.939 7.487 ( 0.000 0.202 0.000) 0.202 7.528 ( 0.000 -1.232 0.000) 1.232 7.531 ( 0.000 2.211 0.000) 2.211 7.622 ( 0.000 -1.761 0.000) 1.761 11.165 ( 0.000 0.315 0.000) 0.315 11.181 ( 0.000 -0.345 0.000) 0.345 11.914 ( 0.000 0.037 0.000) 0.037 11.915 ( 0.000 -0.023 0.000) 0.023 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 9.217 5.442 0.000) 10.704 0.517 ( 12.486 12.509 0.000) 17.674 0.670 ( 2.311 4.492 0.000) 5.052 0.699 ( 0.884 5.769 0.000) 5.837 0.709 ( 3.145 7.097 0.000) 7.763 0.843 ( -4.047 -4.487 0.000) 6.043 0.907 ( 5.167 5.923 0.000) 7.860 0.931 ( 3.349 -1.631 0.000) 3.725 0.963 ( -4.038 -4.381 0.000) 5.958 0.981 ( -7.809 3.575 0.000) 8.588 1.013 ( 0.547 4.182 0.000) 4.218 1.026 ( -3.301 -5.486 0.000) 6.402 1.104 ( -5.953 -1.390 0.000) 6.113 1.143 ( -6.161 -2.093 0.000) 6.506 1.155 ( 1.550 -3.001 0.000) 3.378 1.183 ( -0.092 0.974 0.000) 0.978 1.199 ( -0.328 0.242 0.000) 0.408 1.247 ( -0.580 -3.964 0.000) 4.006 1.269 ( 2.279 2.130 0.000) 3.119 1.287 ( 0.782 -1.251 0.000) 1.476 1.309 ( -4.647 1.122 0.000) 4.781 1.341 ( -5.294 2.042 0.000) 5.675 1.360 ( -3.816 -0.370 0.000) 3.833 1.378 ( -0.610 -2.351 0.000) 2.429 1.502 ( -0.408 3.367 0.000) 3.391 1.516 ( -0.081 -4.375 0.000) 4.376 1.525 ( -3.393 -5.484 0.000) 6.449 1.545 ( 1.896 5.865 0.000) 6.164 1.594 ( 0.672 3.416 0.000) 3.481 1.615 ( -1.456 2.487 0.000) 2.882 1.626 ( 0.979 -4.108 0.000) 4.223 1.684 ( -4.401 -3.002 0.000) 5.327 1.685 ( -3.417 -2.571 0.000) 4.276 1.739 ( -5.741 -5.599 0.000) 8.020 1.759 ( -3.209 1.106 0.000) 3.394 1.768 ( -0.354 -0.470 0.000) 0.589 1.820 ( -1.274 -0.636 0.000) 1.424 1.822 ( 1.399 -0.523 0.000) 1.493 1.833 ( 0.747 3.409 0.000) 3.489 1.854 ( 0.591 2.765 0.000) 2.827 1.861 ( 1.867 1.546 0.000) 2.424 1.887 ( 4.129 -9.511 0.000) 10.369 1.901 ( 1.775 0.196 0.000) 1.786 1.987 ( 1.251 -2.894 0.000) 3.153 2.029 ( 2.730 -1.129 0.000) 2.954 2.048 ( -1.725 -3.991 0.000) 4.348 2.096 ( 1.015 3.037 0.000) 3.202 2.102 ( 2.798 4.975 0.000) 5.708 2.133 ( -4.409 -0.530 0.000) 4.441 2.133 ( -0.677 2.720 0.000) 2.803 2.169 ( -0.438 2.334 0.000) 2.375 2.190 ( 1.905 -0.739 0.000) 2.043 2.191 ( -0.210 -2.736 0.000) 2.744 2.217 ( -2.006 3.175 0.000) 3.756 2.245 ( -6.690 0.624 0.000) 6.719 2.258 ( 0.536 2.169 0.000) 2.234 2.282 ( -2.375 -0.632 0.000) 2.458 2.332 ( -2.350 0.480 0.000) 2.399 2.353 ( 2.085 1.789 0.000) 2.748 2.382 ( 0.600 -3.160 0.000) 3.217 2.421 ( 0.241 -2.746 0.000) 2.756 2.423 ( 0.101 0.677 0.000) 0.685 2.469 ( -0.735 3.195 0.000) 3.279 2.480 ( 4.862 -1.055 0.000) 4.975 2.499 ( -2.144 -0.745 0.000) 2.270 2.503 ( 1.668 0.258 0.000) 1.688 2.557 ( 2.631 2.222 0.000) 3.444 2.559 ( -0.354 -0.359 0.000) 0.504 2.574 ( 2.504 1.665 0.000) 3.008 2.601 ( 3.942 -0.466 0.000) 3.969 2.635 ( -1.344 -1.081 0.000) 1.725 2.668 ( 3.984 0.912 0.000) 4.087 2.711 ( 0.393 -4.982 0.000) 4.997 2.724 ( -0.939 1.518 0.000) 1.785 2.768 ( -3.298 -0.625 0.000) 3.356 2.801 ( -2.344 -4.699 0.000) 5.251 2.804 ( 2.012 -5.269 0.000) 5.640 2.843 ( -1.251 -2.812 0.000) 3.077 2.874 ( -5.412 2.668 0.000) 6.033 2.894 ( -1.949 0.032 0.000) 1.949 2.918 ( 5.821 3.630 0.000) 6.860 2.919 ( -1.439 -0.226 0.000) 1.457 2.973 ( 4.605 -0.046 0.000) 4.605 2.992 ( 1.373 4.341 0.000) 4.553 3.025 ( 2.480 -0.858 0.000) 2.624 3.074 ( 2.472 0.481 0.000) 2.518 3.107 ( 2.220 0.877 0.000) 2.387 3.170 ( 0.542 1.079 0.000) 1.207 3.209 ( -3.207 1.835 0.000) 3.694 3.309 ( 6.003 2.778 0.000) 6.615 3.365 ( -5.990 -4.480 0.000) 7.480 3.408 ( 4.608 3.775 0.000) 5.957 3.468 ( 3.739 -4.835 0.000) 6.112 3.512 ( 7.468 -0.134 0.000) 7.469 3.634 ( -1.342 3.919 0.000) 4.142 3.652 ( -4.401 0.429 0.000) 4.422 3.726 ( -0.287 -0.265 0.000) 0.391 3.761 ( -1.667 -2.817 0.000) 3.273 3.864 ( -1.414 0.481 0.000) 1.494 3.895 ( -3.186 -0.281 0.000) 3.198 3.913 ( 4.413 3.392 0.000) 5.565 3.983 ( 3.264 3.226 0.000) 4.589 4.068 ( 2.766 2.869 0.000) 3.985 4.164 ( -1.088 0.377 0.000) 1.151 4.188 ( 1.564 1.489 0.000) 2.160 4.199 ( 0.930 -1.479 0.000) 1.747 4.227 ( 0.431 1.606 0.000) 1.663 4.257 ( -0.651 1.324 0.000) 1.475 4.325 ( 1.783 2.598 0.000) 3.151 4.387 ( -0.528 -1.992 0.000) 2.061 4.389 ( -0.917 1.652 0.000) 1.890 4.402 ( -0.593 -3.530 0.000) 3.579 4.532 ( 1.831 1.375 0.000) 2.290 4.541 ( 1.391 1.358 0.000) 1.944 4.622 ( -1.042 0.660 0.000) 1.234 4.650 ( -1.321 -0.176 0.000) 1.332 4.867 ( 0.795 3.209 0.000) 3.306 4.907 ( 0.787 0.495 0.000) 0.930 4.939 ( -1.018 2.717 0.000) 2.901 4.939 ( -0.129 -0.576 0.000) 0.590 4.989 ( -1.699 -1.673 0.000) 2.384 5.056 ( -0.632 -1.385 0.000) 1.522 5.091 ( -2.459 0.438 0.000) 2.498 5.118 ( -2.805 0.481 0.000) 2.846 5.132 ( 1.166 1.589 0.000) 1.971 5.138 ( 1.746 0.612 0.000) 1.850 5.243 ( 0.737 -3.259 0.000) 3.342 5.248 ( -3.018 -2.841 0.000) 4.145 5.304 ( -2.821 2.803 0.000) 3.977 5.320 ( -1.388 1.164 0.000) 1.812 5.421 ( 2.716 0.656 0.000) 2.794 5.478 ( 3.252 -0.532 0.000) 3.295 5.529 ( -0.184 0.056 0.000) 0.193 5.534 ( -0.313 -0.106 0.000) 0.331 5.568 ( -0.262 0.958 0.000) 0.993 5.583 ( 0.421 -0.557 0.000) 0.698 5.664 ( 2.919 -7.319 0.000) 7.879 5.672 ( -1.766 3.021 0.000) 3.499 5.723 ( 0.086 -7.401 0.000) 7.401 5.780 ( -0.611 0.014 0.000) 0.611 5.791 ( 0.121 -0.020 0.000) 0.123 5.886 ( -7.948 -4.433 0.000) 9.101 5.956 ( 1.649 4.480 0.000) 4.774 6.011 ( -0.377 3.168 0.000) 3.190 6.167 ( 1.528 -1.169 0.000) 1.924 6.235 ( -0.889 -4.345 0.000) 4.435 6.313 ( 7.034 -2.105 0.000) 7.342 6.337 ( -2.358 -2.863 0.000) 3.709 6.358 ( 0.855 -1.988 0.000) 2.164 6.419 ( -3.972 -2.537 0.000) 4.713 6.555 ( -1.130 6.511 0.000) 6.609 6.627 ( 2.336 8.770 0.000) 9.076 6.711 ( -4.681 -1.653 0.000) 4.965 6.713 ( 0.243 10.223 0.000) 10.226 6.862 ( 0.023 0.429 0.000) 0.429 6.868 ( -0.138 0.448 0.000) 0.469 6.874 ( 0.457 -0.257 0.000) 0.524 6.899 ( -0.533 -0.590 0.000) 0.795 7.004 ( 4.844 -8.013 0.000) 9.363 7.048 ( 5.468 -10.633 0.000) 11.956 7.485 ( -0.124 0.136 0.000) 0.185 7.503 ( -1.230 0.367 0.000) 1.284 7.553 ( 1.170 0.438 0.000) 1.249 7.609 ( -1.192 -1.395 0.000) 1.835 11.167 ( 0.205 0.219 0.000) 0.300 11.178 ( -0.238 -0.247 0.000) 0.343 11.914 ( 0.015 0.027 0.000) 0.031 11.915 ( -0.024 -0.012 0.000) 0.027 ======================= Grid point 7 (6/27) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -13.625 -5.719 0.000) 14.776 0.598 ( 13.625 -5.719 0.000) 14.776 0.718 ( -4.364 0.518 0.000) 4.395 0.718 ( 4.364 0.518 0.000) 4.395 0.738 ( -5.073 6.714 0.000) 8.415 0.738 ( 5.073 6.714 0.000) 8.415 0.840 ( -4.017 5.272 0.000) 6.628 0.840 ( 4.017 5.272 0.000) 6.628 0.910 ( -3.301 1.624 0.000) 3.679 0.910 ( 3.301 1.624 0.000) 3.679 1.018 ( -1.421 -4.573 0.000) 4.788 1.018 ( 1.421 -4.573 0.000) 4.788 1.142 ( -1.232 1.749 0.000) 2.140 1.142 ( 1.232 1.749 0.000) 2.140 1.185 ( -4.758 -1.938 0.000) 5.138 1.185 ( 4.758 -1.938 0.000) 5.138 1.193 ( -1.082 0.401 0.000) 1.154 1.193 ( 1.082 0.401 0.000) 1.154 1.276 ( -3.365 -5.183 0.000) 6.180 1.276 ( 3.365 -5.183 0.000) 6.180 1.327 ( -5.144 4.504 0.000) 6.837 1.327 ( 5.144 4.504 0.000) 6.837 1.340 ( -3.234 -1.247 0.000) 3.467 1.340 ( 3.234 -1.247 0.000) 3.467 1.492 ( -2.567 2.054 0.000) 3.287 1.492 ( 2.567 2.054 0.000) 3.287 1.494 ( -1.357 -4.557 0.000) 4.755 1.494 ( 1.357 -4.557 0.000) 4.755 1.612 ( -2.558 -4.442 0.000) 5.126 1.612 ( 2.558 -4.442 0.000) 5.126 1.626 ( -2.125 0.686 0.000) 2.233 1.626 ( 2.125 0.686 0.000) 2.233 1.680 ( -4.198 2.741 0.000) 5.014 1.680 ( 4.198 2.741 0.000) 5.014 1.755 ( -3.317 1.463 0.000) 3.625 1.755 ( 3.317 1.463 0.000) 3.625 1.777 ( -2.107 0.520 0.000) 2.170 1.777 ( 2.107 0.520 0.000) 2.170 1.870 ( -1.413 -0.193 0.000) 1.426 1.870 ( 1.413 -0.193 0.000) 1.426 1.894 ( -4.479 -1.158 0.000) 4.626 1.894 ( 4.479 -1.158 0.000) 4.626 1.981 ( -4.637 0.740 0.000) 4.695 1.981 ( 4.637 0.740 0.000) 4.695 2.028 ( -5.188 -3.959 0.000) 6.526 2.028 ( 5.188 -3.959 0.000) 6.526 2.127 ( -2.621 0.966 0.000) 2.793 2.127 ( 2.621 0.966 0.000) 2.793 2.137 ( -5.530 -3.131 0.000) 6.355 2.137 ( 5.530 -3.131 0.000) 6.355 2.147 ( -1.351 2.833 0.000) 3.138 2.147 ( 1.351 2.833 0.000) 3.138 2.174 ( -1.717 1.427 0.000) 2.233 2.174 ( 1.717 1.427 0.000) 2.233 2.243 ( -2.062 -0.151 0.000) 2.068 2.243 ( 2.062 -0.151 0.000) 2.068 2.272 ( -1.353 3.602 0.000) 3.848 2.272 ( 1.353 3.602 0.000) 3.848 2.396 ( -2.791 -0.887 0.000) 2.928 2.396 ( 2.791 -0.887 0.000) 2.928 2.405 ( -2.168 0.720 0.000) 2.285 2.405 ( 2.168 0.720 0.000) 2.285 2.488 ( -2.291 2.356 0.000) 3.286 2.488 ( 2.291 2.356 0.000) 3.286 2.532 ( -1.536 -0.443 0.000) 1.598 2.532 ( 1.536 -0.443 0.000) 1.598 2.583 ( -2.693 0.003 0.000) 2.693 2.583 ( 2.693 0.003 0.000) 2.693 2.632 ( -1.691 2.131 0.000) 2.721 2.632 ( 1.691 2.131 0.000) 2.721 2.656 ( -5.458 1.302 0.000) 5.611 2.656 ( 5.458 1.302 0.000) 5.611 2.698 ( -2.604 1.466 0.000) 2.988 2.698 ( 2.604 1.466 0.000) 2.988 2.758 ( -1.407 -4.697 0.000) 4.903 2.758 ( 1.407 -4.697 0.000) 4.903 2.784 ( -2.544 -1.702 0.000) 3.060 2.784 ( 2.544 -1.702 0.000) 3.060 2.891 ( -1.034 -1.508 0.000) 1.829 2.891 ( 1.034 -1.508 0.000) 1.829 2.937 ( -4.249 -1.512 0.000) 4.509 2.937 ( 4.249 -1.512 0.000) 4.509 3.026 ( -2.945 0.840 0.000) 3.063 3.026 ( 2.945 0.840 0.000) 3.063 3.104 ( -5.372 -0.810 0.000) 5.433 3.104 ( 5.372 -0.810 0.000) 5.433 3.140 ( -2.265 -2.275 0.000) 3.210 3.140 ( 2.265 -2.275 0.000) 3.210 3.208 ( -5.403 -1.289 0.000) 5.554 3.208 ( 5.403 -1.289 0.000) 5.554 3.444 ( -5.924 1.499 0.000) 6.111 3.444 ( 5.924 1.499 0.000) 6.111 3.530 ( -6.910 0.954 0.000) 6.975 3.530 ( 6.910 0.954 0.000) 6.975 3.673 ( -6.512 -1.462 0.000) 6.674 3.673 ( 6.512 -1.462 0.000) 6.674 3.679 ( -4.389 -0.350 0.000) 4.403 3.679 ( 4.389 -0.350 0.000) 4.403 3.848 ( -0.516 -0.043 0.000) 0.518 3.848 ( 0.516 -0.043 0.000) 0.518 4.000 ( -2.338 7.559 0.000) 7.913 4.000 ( 2.338 7.559 0.000) 7.913 4.126 ( -2.627 1.814 0.000) 3.193 4.126 ( 2.627 1.814 0.000) 3.193 4.211 ( -0.167 0.552 0.000) 0.576 4.211 ( 0.167 0.552 0.000) 0.576 4.241 ( -0.856 0.575 0.000) 1.031 4.241 ( 0.856 0.575 0.000) 1.031 4.356 ( -1.507 3.956 0.000) 4.233 4.356 ( 1.507 3.956 0.000) 4.233 4.387 ( -0.619 -2.684 0.000) 2.754 4.387 ( 0.619 -2.684 0.000) 2.754 4.581 ( -3.607 0.267 0.000) 3.617 4.581 ( 3.607 0.267 0.000) 3.617 4.605 ( -2.559 -0.589 0.000) 2.626 4.605 ( 2.559 -0.589 0.000) 2.626 4.901 ( -2.121 1.976 0.000) 2.899 4.901 ( 2.121 1.976 0.000) 2.899 4.927 ( -1.000 0.592 0.000) 1.162 4.927 ( 1.000 0.592 0.000) 1.162 5.006 ( -2.688 -1.399 0.000) 3.030 5.006 ( 2.688 -1.399 0.000) 3.030 5.078 ( -0.862 0.492 0.000) 0.992 5.078 ( 0.862 0.492 0.000) 0.992 5.180 ( -3.397 -2.244 0.000) 4.071 5.180 ( 3.397 -2.244 0.000) 4.071 5.209 ( -4.253 0.742 0.000) 4.318 5.209 ( 4.253 0.742 0.000) 4.318 5.291 ( -1.807 -1.926 0.000) 2.641 5.291 ( 1.807 -1.926 0.000) 2.641 5.486 ( -2.907 2.755 0.000) 4.005 5.486 ( 2.907 2.755 0.000) 4.005 5.528 ( -0.179 -0.024 0.000) 0.180 5.528 ( 0.179 -0.024 0.000) 0.180 5.569 ( -0.831 0.881 0.000) 1.211 5.569 ( 0.831 0.881 0.000) 1.211 5.699 ( -1.532 -6.035 0.000) 6.226 5.699 ( 1.532 -6.035 0.000) 6.226 5.714 ( -5.505 -2.416 0.000) 6.012 5.714 ( 5.505 -2.416 0.000) 6.012 5.797 ( -0.820 -0.214 0.000) 0.847 5.797 ( 0.820 -0.214 0.000) 0.847 5.989 ( -1.434 5.487 0.000) 5.672 5.989 ( 1.434 5.487 0.000) 5.672 6.249 ( -2.344 -8.076 0.000) 8.409 6.249 ( 2.344 -8.076 0.000) 8.409 6.299 ( -4.561 0.227 0.000) 4.567 6.299 ( 4.561 0.227 0.000) 4.567 6.379 ( -0.897 -1.259 0.000) 1.546 6.379 ( 0.897 -1.259 0.000) 1.546 6.597 ( -5.577 1.281 0.000) 5.722 6.597 ( 5.577 1.281 0.000) 5.722 6.691 ( -2.601 10.222 0.000) 10.548 6.691 ( 2.601 10.222 0.000) 10.548 6.864 ( -0.166 0.420 0.000) 0.452 6.864 ( 0.166 0.420 0.000) 0.452 6.886 ( -0.670 -0.377 0.000) 0.768 6.886 ( 0.670 -0.377 0.000) 0.768 7.072 ( -2.005 -8.015 0.000) 8.262 7.072 ( 2.005 -8.015 0.000) 8.262 7.486 ( -0.392 0.160 0.000) 0.423 7.486 ( 0.392 0.160 0.000) 0.423 7.580 ( -1.519 -0.474 0.000) 1.591 7.580 ( 1.519 -0.474 0.000) 1.591 11.173 ( -0.312 -0.013 0.000) 0.312 11.173 ( 0.312 -0.013 0.000) 0.312 11.914 ( -0.038 0.008 0.000) 0.039 11.914 ( 0.038 0.008 0.000) 0.039 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.000 -11.145 0.000) 11.145 0.678 ( 0.000 11.145 0.000) 11.145 0.699 ( 0.000 -16.010 0.000) 16.010 0.699 ( 0.000 16.010 0.000) 16.010 0.823 ( 0.000 -6.939 0.000) 6.939 0.823 ( 0.000 6.939 0.000) 6.939 0.874 ( 0.000 -9.858 0.000) 9.858 0.874 ( 0.000 9.858 0.000) 9.858 0.878 ( 0.000 -0.718 0.000) 0.718 0.878 ( 0.000 0.718 0.000) 0.718 0.970 ( 0.000 -5.265 0.000) 5.265 0.970 ( 0.000 5.265 0.000) 5.265 1.149 ( 0.000 -2.497 0.000) 2.497 1.149 ( 0.000 2.497 0.000) 2.497 1.156 ( 0.000 -2.802 0.000) 2.802 1.156 ( 0.000 2.802 0.000) 2.802 1.294 ( 0.000 -6.430 0.000) 6.430 1.294 ( 0.000 6.430 0.000) 6.430 1.306 ( 0.000 -4.951 0.000) 4.951 1.306 ( 0.000 4.951 0.000) 4.951 1.383 ( 0.000 -7.751 0.000) 7.751 1.383 ( 0.000 7.751 0.000) 7.751 1.418 ( 0.000 -2.206 0.000) 2.206 1.418 ( 0.000 2.206 0.000) 2.206 1.515 ( 0.000 -1.069 0.000) 1.069 1.515 ( 0.000 1.069 0.000) 1.069 1.552 ( 0.000 -1.648 0.000) 1.648 1.552 ( 0.000 1.648 0.000) 1.648 1.634 ( 0.000 -3.014 0.000) 3.014 1.634 ( 0.000 3.014 0.000) 3.014 1.669 ( 0.000 -1.177 0.000) 1.177 1.669 ( 0.000 1.177 0.000) 1.177 1.700 ( 0.000 -1.276 0.000) 1.276 1.700 ( 0.000 1.276 0.000) 1.276 1.742 ( 0.000 -0.301 0.000) 0.301 1.742 ( 0.000 0.301 0.000) 0.301 1.793 ( 0.000 -1.478 0.000) 1.478 1.793 ( 0.000 1.478 0.000) 1.478 1.861 ( 0.000 -0.508 0.000) 0.508 1.861 ( 0.000 0.508 0.000) 0.508 1.894 ( 0.000 -0.153 0.000) 0.153 1.894 ( 0.000 0.153 0.000) 0.153 1.921 ( 0.000 -2.668 0.000) 2.668 1.921 ( 0.000 2.668 0.000) 2.668 1.955 ( 0.000 -5.270 0.000) 5.270 1.955 ( 0.000 5.270 0.000) 5.270 2.093 ( 0.000 -6.373 0.000) 6.373 2.093 ( 0.000 6.373 0.000) 6.373 2.179 ( 0.000 -1.867 0.000) 1.867 2.179 ( 0.000 1.867 0.000) 1.867 2.199 ( 0.000 -3.763 0.000) 3.763 2.199 ( 0.000 3.763 0.000) 3.763 2.231 ( 0.000 -5.202 0.000) 5.202 2.231 ( 0.000 5.202 0.000) 5.202 2.249 ( 0.000 -0.116 0.000) 0.116 2.249 ( 0.000 0.116 0.000) 0.116 2.267 ( 0.000 -3.333 0.000) 3.333 2.267 ( 0.000 3.333 0.000) 3.333 2.354 ( 0.000 -2.440 0.000) 2.440 2.354 ( 0.000 2.440 0.000) 2.440 2.405 ( 0.000 -1.941 0.000) 1.941 2.405 ( 0.000 1.941 0.000) 1.941 2.480 ( 0.000 -2.181 0.000) 2.181 2.480 ( 0.000 2.181 0.000) 2.181 2.502 ( 0.000 -0.613 0.000) 0.613 2.502 ( 0.000 0.613 0.000) 0.613 2.521 ( 0.000 -1.608 0.000) 1.608 2.521 ( 0.000 1.608 0.000) 1.608 2.555 ( 0.000 -0.040 0.000) 0.040 2.555 ( 0.000 0.040 0.000) 0.040 2.678 ( 0.000 -7.408 0.000) 7.408 2.678 ( 0.000 7.408 0.000) 7.408 2.707 ( 0.000 -0.850 0.000) 0.850 2.707 ( 0.000 0.850 0.000) 0.850 2.790 ( 0.000 -2.577 0.000) 2.577 2.790 ( 0.000 2.577 0.000) 2.577 2.798 ( 0.000 -3.330 0.000) 3.330 2.798 ( 0.000 3.330 0.000) 3.330 2.833 ( 0.000 -1.210 0.000) 1.210 2.833 ( 0.000 1.210 0.000) 1.210 2.934 ( 0.000 -0.572 0.000) 0.572 2.934 ( 0.000 0.572 0.000) 0.572 3.003 ( 0.000 -1.593 0.000) 1.593 3.003 ( 0.000 1.593 0.000) 1.593 3.054 ( 0.000 -1.279 0.000) 1.279 3.054 ( 0.000 1.279 0.000) 1.279 3.174 ( 0.000 -0.167 0.000) 0.167 3.174 ( 0.000 0.167 0.000) 0.167 3.313 ( 0.000 -4.579 0.000) 4.579 3.313 ( 0.000 4.579 0.000) 4.579 3.341 ( 0.000 -6.741 0.000) 6.741 3.341 ( 0.000 6.741 0.000) 6.741 3.422 ( 0.000 -0.227 0.000) 0.227 3.422 ( 0.000 0.227 0.000) 0.227 3.707 ( 0.000 -1.984 0.000) 1.984 3.707 ( 0.000 1.984 0.000) 1.984 3.726 ( 0.000 -0.074 0.000) 0.074 3.726 ( 0.000 0.074 0.000) 0.074 3.883 ( 0.000 -2.112 0.000) 2.112 3.883 ( 0.000 2.112 0.000) 2.112 3.914 ( 0.000 -1.857 0.000) 1.857 3.914 ( 0.000 1.857 0.000) 1.857 4.114 ( 0.000 -4.140 0.000) 4.140 4.114 ( 0.000 4.140 0.000) 4.140 4.183 ( 0.000 -0.415 0.000) 0.415 4.183 ( 0.000 0.415 0.000) 0.415 4.285 ( 0.000 -2.337 0.000) 2.337 4.285 ( 0.000 2.337 0.000) 2.337 4.337 ( 0.000 -2.086 0.000) 2.086 4.337 ( 0.000 2.086 0.000) 2.086 4.351 ( 0.000 -0.952 0.000) 0.952 4.351 ( 0.000 0.952 0.000) 0.952 4.532 ( 0.000 -2.146 0.000) 2.146 4.532 ( 0.000 2.146 0.000) 2.146 4.659 ( 0.000 -0.233 0.000) 0.233 4.659 ( 0.000 0.233 0.000) 0.233 4.913 ( 0.000 -1.092 0.000) 1.092 4.913 ( 0.000 1.092 0.000) 1.092 4.962 ( 0.000 -1.882 0.000) 1.882 4.962 ( 0.000 1.882 0.000) 1.882 5.014 ( 0.000 -2.660 0.000) 2.660 5.014 ( 0.000 2.660 0.000) 2.660 5.113 ( 0.000 -2.248 0.000) 2.248 5.113 ( 0.000 2.248 0.000) 2.248 5.194 ( 0.000 -2.798 0.000) 2.798 5.194 ( 0.000 2.798 0.000) 2.798 5.216 ( 0.000 -5.125 0.000) 5.125 5.216 ( 0.000 5.125 0.000) 5.125 5.393 ( 0.000 -0.857 0.000) 0.857 5.393 ( 0.000 0.857 0.000) 0.857 5.410 ( 0.000 -2.107 0.000) 2.107 5.410 ( 0.000 2.107 0.000) 2.107 5.533 ( 0.000 -0.972 0.000) 0.972 5.533 ( 0.000 0.972 0.000) 0.972 5.567 ( 0.000 -5.638 0.000) 5.638 5.567 ( 0.000 5.638 0.000) 5.638 5.575 ( 0.000 -0.237 0.000) 0.237 5.575 ( 0.000 0.237 0.000) 0.237 5.783 ( 0.000 -0.782 0.000) 0.782 5.783 ( 0.000 0.782 0.000) 0.782 5.832 ( 0.000 -7.955 0.000) 7.955 5.832 ( 0.000 7.955 0.000) 7.955 5.988 ( 0.000 -1.645 0.000) 1.645 5.988 ( 0.000 1.645 0.000) 1.645 6.248 ( 0.000 -0.642 0.000) 0.642 6.248 ( 0.000 0.642 0.000) 0.642 6.276 ( 0.000 -4.622 0.000) 4.622 6.276 ( 0.000 4.622 0.000) 4.622 6.339 ( 0.000 -4.905 0.000) 4.905 6.339 ( 0.000 4.905 0.000) 4.905 6.694 ( 0.000 -4.989 0.000) 4.989 6.694 ( 0.000 4.989 0.000) 4.989 6.738 ( 0.000 -5.772 0.000) 5.772 6.738 ( 0.000 5.772 0.000) 5.772 6.866 ( 0.000 -0.022 0.000) 0.022 6.866 ( 0.000 0.022 0.000) 0.022 6.870 ( 0.000 -7.470 0.000) 7.470 6.870 ( 0.000 7.470 0.000) 7.470 6.887 ( 0.000 -1.084 0.000) 1.084 6.887 ( 0.000 1.084 0.000) 1.084 7.502 ( 0.000 -1.289 0.000) 1.289 7.502 ( 0.000 1.289 0.000) 1.289 7.578 ( 0.000 -2.578 0.000) 2.578 7.578 ( 0.000 2.578 0.000) 2.578 11.173 ( 0.000 -0.466 0.000) 0.466 11.173 ( 0.000 0.466 0.000) 0.466 11.915 ( 0.000 -0.039 0.000) 0.039 11.915 ( 0.000 0.039 0.000) 0.039 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -6.390 -14.896 0.000) 16.209 0.557 ( -6.390 14.896 0.000) 16.209 0.769 ( 5.723 -11.498 0.000) 12.843 0.769 ( 5.723 11.498 0.000) 12.843 0.770 ( -0.146 -4.450 0.000) 4.452 0.770 ( -0.146 4.450 0.000) 4.452 0.882 ( 1.227 -6.613 0.000) 6.725 0.882 ( 1.227 6.613 0.000) 6.725 0.936 ( -0.429 -4.736 0.000) 4.755 0.936 ( -0.429 4.736 0.000) 4.755 1.039 ( -1.135 -5.772 0.000) 5.883 1.039 ( -1.135 5.772 0.000) 5.883 1.122 ( -5.309 -5.981 0.000) 7.998 1.122 ( -5.309 5.981 0.000) 7.998 1.162 ( 0.591 -2.280 0.000) 2.355 1.162 ( 0.591 2.280 0.000) 2.355 1.198 ( -0.713 -3.395 0.000) 3.469 1.198 ( -0.713 3.395 0.000) 3.469 1.304 ( -2.253 -4.019 0.000) 4.607 1.304 ( -2.253 4.019 0.000) 4.607 1.372 ( -2.003 -4.863 0.000) 5.259 1.372 ( -2.003 4.863 0.000) 5.259 1.413 ( -0.531 -2.502 0.000) 2.558 1.413 ( -0.531 2.502 0.000) 2.558 1.431 ( -3.487 -2.512 0.000) 4.298 1.431 ( -3.487 2.512 0.000) 4.298 1.527 ( -1.139 -2.566 0.000) 2.807 1.527 ( -1.139 2.566 0.000) 2.807 1.597 ( -1.693 -3.521 0.000) 3.907 1.597 ( -1.693 3.521 0.000) 3.907 1.655 ( -1.539 -1.508 0.000) 2.155 1.655 ( -1.539 1.508 0.000) 2.155 1.670 ( -2.749 -2.929 0.000) 4.017 1.670 ( -2.749 2.929 0.000) 4.017 1.731 ( 3.437 -2.212 0.000) 4.087 1.731 ( 3.437 2.212 0.000) 4.087 1.783 ( 0.440 -2.025 0.000) 2.073 1.783 ( 0.440 2.025 0.000) 2.073 1.879 ( -0.501 -1.131 0.000) 1.237 1.879 ( -0.501 1.131 0.000) 1.237 1.896 ( -1.646 -2.890 0.000) 3.326 1.896 ( -1.646 2.890 0.000) 3.326 1.963 ( 1.956 -4.676 0.000) 5.069 1.963 ( 1.956 4.676 0.000) 5.069 1.974 ( 1.929 -3.131 0.000) 3.678 1.974 ( 1.929 3.131 0.000) 3.678 2.107 ( -0.145 -3.196 0.000) 3.200 2.107 ( -0.145 3.196 0.000) 3.200 2.131 ( -1.316 -1.991 0.000) 2.387 2.131 ( -1.316 1.991 0.000) 2.387 2.195 ( -0.247 -1.486 0.000) 1.507 2.195 ( -0.247 1.486 0.000) 1.507 2.230 ( -1.951 -2.052 0.000) 2.831 2.230 ( -1.951 2.052 0.000) 2.831 2.262 ( -1.093 -0.935 0.000) 1.439 2.262 ( -1.093 0.935 0.000) 1.439 2.310 ( 2.775 -3.153 0.000) 4.200 2.310 ( 2.775 3.153 0.000) 4.200 2.393 ( 1.674 -2.386 0.000) 2.915 2.393 ( 1.674 2.386 0.000) 2.915 2.404 ( -1.417 -5.200 0.000) 5.389 2.404 ( -1.417 5.200 0.000) 5.389 2.473 ( 1.021 -2.120 0.000) 2.353 2.473 ( 1.021 2.120 0.000) 2.353 2.488 ( 1.415 -1.377 0.000) 1.974 2.488 ( 1.415 1.377 0.000) 1.974 2.581 ( 5.116 -2.553 0.000) 5.718 2.581 ( 5.116 2.553 0.000) 5.718 2.585 ( 3.433 -1.091 0.000) 3.602 2.585 ( 3.433 1.091 0.000) 3.602 2.645 ( -1.162 -0.907 0.000) 1.474 2.645 ( -1.162 0.907 0.000) 1.474 2.672 ( 0.798 -6.735 0.000) 6.782 2.672 ( 0.798 6.735 0.000) 6.782 2.763 ( -2.842 -1.696 0.000) 3.310 2.763 ( -2.842 1.696 0.000) 3.310 2.782 ( -0.919 -2.992 0.000) 3.130 2.782 ( -0.919 2.992 0.000) 3.130 2.906 ( -2.382 -0.951 0.000) 2.565 2.906 ( -2.382 0.951 0.000) 2.565 2.955 ( 0.912 -2.231 0.000) 2.410 2.955 ( 0.912 2.231 0.000) 2.410 2.986 ( 0.613 -2.720 0.000) 2.788 2.986 ( 0.613 2.720 0.000) 2.788 3.092 ( 2.737 -0.192 0.000) 2.744 3.092 ( 2.737 0.192 0.000) 2.744 3.122 ( -1.982 -4.568 0.000) 4.979 3.122 ( -1.982 4.568 0.000) 4.979 3.255 ( -5.533 -3.783 0.000) 6.703 3.255 ( -5.533 3.783 0.000) 6.703 3.379 ( 5.647 -4.385 0.000) 7.150 3.379 ( 5.647 4.385 0.000) 7.150 3.488 ( 4.412 -3.316 0.000) 5.519 3.488 ( 4.412 3.316 0.000) 5.519 3.694 ( -2.663 -3.450 0.000) 4.358 3.694 ( -2.663 3.450 0.000) 4.358 3.698 ( -1.098 -2.600 0.000) 2.823 3.698 ( -1.098 2.600 0.000) 2.823 3.882 ( -2.555 -1.070 0.000) 2.770 3.882 ( -2.555 1.070 0.000) 2.770 3.989 ( 7.658 -2.747 0.000) 8.136 3.989 ( 7.658 2.747 0.000) 8.136 4.135 ( 1.717 -3.528 0.000) 3.924 4.135 ( 1.717 3.528 0.000) 3.924 4.191 ( 0.665 -0.888 0.000) 1.109 4.191 ( 0.665 0.888 0.000) 1.109 4.275 ( -0.878 -1.618 0.000) 1.841 4.275 ( -0.878 1.618 0.000) 1.841 4.349 ( -0.172 -0.389 0.000) 0.425 4.349 ( -0.172 0.389 0.000) 0.425 4.374 ( 2.624 -2.251 0.000) 3.457 4.374 ( 2.624 2.251 0.000) 3.457 4.550 ( 1.643 -0.866 0.000) 1.857 4.550 ( 1.643 0.866 0.000) 1.857 4.640 ( -1.938 -0.990 0.000) 2.176 4.640 ( -1.938 0.990 0.000) 2.176 4.923 ( 0.846 -1.005 0.000) 1.314 4.923 ( 0.846 1.005 0.000) 1.314 4.943 ( -1.446 -3.292 0.000) 3.596 4.943 ( -1.446 3.292 0.000) 3.596 5.000 ( -0.842 -3.739 0.000) 3.832 5.000 ( -0.842 3.739 0.000) 3.832 5.106 ( -1.614 -0.912 0.000) 1.854 5.106 ( -1.614 0.912 0.000) 1.854 5.178 ( 0.740 -2.938 0.000) 3.030 5.178 ( 0.740 2.938 0.000) 3.030 5.182 ( -2.310 -3.500 0.000) 4.194 5.182 ( -2.310 3.500 0.000) 4.194 5.340 ( -4.526 -0.809 0.000) 4.598 5.340 ( -4.526 0.809 0.000) 4.598 5.450 ( 4.609 -1.963 0.000) 5.010 5.450 ( 4.609 1.963 0.000) 5.010 5.531 ( -0.132 -0.145 0.000) 0.197 5.531 ( -0.132 0.145 0.000) 0.197 5.577 ( 0.298 -0.205 0.000) 0.361 5.577 ( 0.298 0.205 0.000) 0.361 5.616 ( 2.019 -2.660 0.000) 3.339 5.616 ( 2.019 2.660 0.000) 3.339 5.755 ( -4.245 -4.274 0.000) 6.024 5.755 ( -4.245 4.274 0.000) 6.024 5.801 ( -0.959 -2.012 0.000) 2.229 5.801 ( -0.959 2.012 0.000) 2.229 6.026 ( 3.402 -2.216 0.000) 4.060 6.026 ( 3.402 2.216 0.000) 4.060 6.158 ( -3.454 -2.163 0.000) 4.075 6.158 ( -3.454 2.163 0.000) 4.075 6.317 ( 3.407 -1.854 0.000) 3.879 6.317 ( 3.407 1.854 0.000) 3.879 6.358 ( -2.578 -3.332 0.000) 4.213 6.358 ( -2.578 3.332 0.000) 4.213 6.657 ( -3.152 -4.118 0.000) 5.186 6.657 ( -3.152 4.118 0.000) 5.186 6.805 ( 5.366 -9.844 0.000) 11.211 6.805 ( 5.366 9.844 0.000) 11.211 6.868 ( 0.212 -0.293 0.000) 0.361 6.868 ( 0.212 0.293 0.000) 0.361 6.883 ( -0.278 -0.941 0.000) 0.981 6.883 ( -0.278 0.941 0.000) 0.981 6.895 ( 1.503 -8.439 0.000) 8.572 6.895 ( 1.503 8.439 0.000) 8.572 7.496 ( -0.494 -0.818 0.000) 0.956 7.496 ( -0.494 0.818 0.000) 0.956 7.576 ( -0.190 -1.805 0.000) 1.815 7.576 ( -0.190 1.805 0.000) 1.815 11.173 ( -0.016 -0.329 0.000) 0.330 11.173 ( -0.016 0.329 0.000) 0.330 11.914 ( -0.004 -0.041 0.000) 0.041 11.914 ( -0.004 0.041 0.000) 0.041 ======================= Grid point 14 (9/27) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.000 -0.000 0.000) 0.000 0.518 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 -0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 0.926 ( -0.000 -0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 1.108 ( -0.000 -0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.192 ( -0.000 -0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.193 ( -0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.197 ( -0.000 0.000 0.000) 0.000 1.197 ( 0.000 -0.000 0.000) 0.000 1.354 ( 0.000 -0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.421 ( -0.000 -0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 -0.000 0.000) 0.000 1.500 ( -0.000 0.000 0.000) 0.000 1.598 ( 0.000 -0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 -0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 -0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.830 ( -0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.844 ( -0.000 -0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 -0.000 0.000) 0.000 1.869 ( 0.000 -0.000 0.000) 0.000 1.928 ( -0.000 -0.000 0.000) 0.000 1.928 ( -0.000 0.000 0.000) 0.000 2.005 ( 0.000 -0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.167 ( -0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 -0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.338 ( -0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 -0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.590 ( -0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 -0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.714 ( -0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 -0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 -0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.743 ( -0.000 -0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.850 ( -0.000 -0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 3.025 ( -0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.091 ( -0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.150 ( -0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 -0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.159 ( -0.000 -0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 -0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 -0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 -0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.591 ( -0.000 -0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.591 ( -0.000 -0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.929 ( 0.000 -0.000 0.000) 0.000 4.929 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.987 ( 0.000 -0.000 0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.264 ( -0.000 0.000 0.000) 0.000 5.264 ( -0.000 0.000 0.000) 0.000 5.517 ( 0.000 -0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 -0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.674 ( -0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.795 ( -0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.128 ( 0.000 -0.000 0.000) 0.000 6.128 ( 0.000 0.000 0.000) 0.000 6.303 ( 0.000 0.000 0.000) 0.000 6.303 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.611 ( 0.000 0.000 0.000) 0.000 6.611 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.876 ( 0.000 -0.000 0.000) 0.000 6.876 ( 0.000 0.000 0.000) 0.000 6.879 ( 0.000 -0.000 0.000) 0.000 6.879 ( 0.000 0.000 0.000) 0.000 6.904 ( 0.000 0.000 0.000) 0.000 6.904 ( 0.000 0.000 0.000) 0.000 7.490 ( 0.000 0.000 0.000) 0.000 7.490 ( 0.000 0.000 0.000) 0.000 7.574 ( 0.000 0.000 0.000) 0.000 7.574 ( 0.000 0.000 0.000) 0.000 11.172 ( 0.000 0.000 0.000) 0.000 11.172 ( 0.000 0.000 0.000) 0.000 11.914 ( 0.000 0.000 0.000) 0.000 11.914 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 0.000 0.000 3.888) 3.888 0.418 ( 0.000 0.000 17.787) 17.787 0.503 ( 0.000 0.000 6.355) 6.355 0.689 ( 0.000 0.000 3.894) 3.894 0.710 ( 0.000 0.000 0.950) 0.950 0.789 ( 0.000 0.000 30.275) 30.275 0.834 ( 0.000 0.000 -8.639) 8.639 0.883 ( 0.000 0.000 -2.368) 2.368 0.899 ( 0.000 0.000 2.102) 2.102 1.046 ( 0.000 0.000 -5.141) 5.141 1.083 ( 0.000 0.000 -4.276) 4.276 1.109 ( 0.000 0.000 -7.878) 7.878 1.118 ( 0.000 0.000 -1.652) 1.652 1.192 ( 0.000 0.000 -9.067) 9.067 1.197 ( 0.000 0.000 -3.292) 3.292 1.243 ( 0.000 0.000 6.381) 6.381 1.262 ( 0.000 0.000 -0.392) 0.392 1.285 ( 0.000 0.000 -0.462) 0.462 1.291 ( 0.000 0.000 2.436) 2.436 1.333 ( 0.000 0.000 -1.543) 1.543 1.359 ( 0.000 0.000 1.955) 1.955 1.381 ( 0.000 0.000 -1.430) 1.430 1.410 ( 0.000 0.000 0.879) 0.879 1.413 ( 0.000 0.000 -5.109) 5.109 1.485 ( 0.000 0.000 -0.639) 0.639 1.494 ( 0.000 0.000 3.805) 3.805 1.503 ( 0.000 0.000 0.287) 0.287 1.509 ( 0.000 0.000 4.918) 4.918 1.554 ( 0.000 0.000 12.246) 12.246 1.593 ( 0.000 0.000 -1.420) 1.420 1.642 ( 0.000 0.000 -2.996) 2.996 1.657 ( 0.000 0.000 4.161) 4.161 1.682 ( 0.000 0.000 1.290) 1.290 1.758 ( 0.000 0.000 -0.179) 0.179 1.815 ( 0.000 0.000 3.285) 3.285 1.824 ( 0.000 0.000 -1.982) 1.982 1.826 ( 0.000 0.000 -0.471) 0.471 1.852 ( 0.000 0.000 -6.987) 6.987 1.875 ( 0.000 0.000 6.343) 6.343 1.900 ( 0.000 0.000 -4.632) 4.632 1.900 ( 0.000 0.000 1.854) 1.854 1.944 ( 0.000 0.000 -0.008) 0.008 1.952 ( 0.000 0.000 0.600) 0.600 1.962 ( 0.000 0.000 -1.302) 1.302 1.994 ( 0.000 0.000 1.666) 1.666 2.005 ( 0.000 0.000 5.435) 5.435 2.123 ( 0.000 0.000 2.248) 2.248 2.151 ( 0.000 0.000 2.616) 2.616 2.163 ( 0.000 0.000 -6.190) 6.190 2.176 ( 0.000 0.000 0.357) 0.357 2.182 ( 0.000 0.000 9.463) 9.463 2.189 ( 0.000 0.000 1.159) 1.159 2.198 ( 0.000 0.000 0.229) 0.229 2.216 ( 0.000 0.000 -0.378) 0.378 2.292 ( 0.000 0.000 1.792) 1.792 2.329 ( 0.000 0.000 -5.178) 5.178 2.333 ( 0.000 0.000 2.980) 2.980 2.335 ( 0.000 0.000 -4.740) 4.740 2.356 ( 0.000 0.000 3.290) 3.290 2.386 ( 0.000 0.000 3.890) 3.890 2.413 ( 0.000 0.000 -4.710) 4.710 2.416 ( 0.000 0.000 -0.943) 0.943 2.443 ( 0.000 0.000 -0.176) 0.176 2.452 ( 0.000 0.000 3.034) 3.034 2.527 ( 0.000 0.000 2.479) 2.479 2.533 ( 0.000 0.000 2.585) 2.585 2.580 ( 0.000 0.000 2.620) 2.620 2.588 ( 0.000 0.000 0.371) 0.371 2.597 ( 0.000 0.000 5.339) 5.339 2.634 ( 0.000 0.000 -3.601) 3.601 2.636 ( 0.000 0.000 3.041) 3.041 2.666 ( 0.000 0.000 2.344) 2.344 2.687 ( 0.000 0.000 -6.713) 6.713 2.748 ( 0.000 0.000 0.886) 0.886 2.756 ( 0.000 0.000 -3.011) 3.011 2.766 ( 0.000 0.000 -0.142) 0.142 2.801 ( 0.000 0.000 -4.574) 4.574 2.839 ( 0.000 0.000 2.347) 2.347 2.851 ( 0.000 0.000 -0.397) 0.397 2.854 ( 0.000 0.000 3.934) 3.934 2.866 ( 0.000 0.000 -0.157) 0.157 2.919 ( 0.000 0.000 0.305) 0.305 2.990 ( 0.000 0.000 -0.665) 0.665 3.005 ( 0.000 0.000 1.333) 1.333 3.022 ( 0.000 0.000 -0.156) 0.156 3.040 ( 0.000 0.000 -2.061) 2.061 3.063 ( 0.000 0.000 -1.142) 1.142 3.078 ( 0.000 0.000 2.773) 2.773 3.143 ( 0.000 0.000 -0.873) 0.873 3.214 ( 0.000 0.000 1.137) 1.137 3.233 ( 0.000 0.000 -1.180) 1.180 3.298 ( 0.000 0.000 -1.148) 1.148 3.397 ( 0.000 0.000 -6.776) 6.776 3.536 ( 0.000 0.000 -6.257) 6.257 3.573 ( 0.000 0.000 -4.467) 4.467 3.639 ( 0.000 0.000 -3.052) 3.052 3.650 ( 0.000 0.000 0.867) 0.867 3.721 ( 0.000 0.000 0.742) 0.742 3.851 ( 0.000 0.000 -2.421) 2.421 3.852 ( 0.000 0.000 -5.740) 5.740 3.906 ( 0.000 0.000 -0.849) 0.849 3.938 ( 0.000 0.000 -0.794) 0.794 3.992 ( 0.000 0.000 -1.008) 1.008 4.093 ( 0.000 0.000 -5.149) 5.149 4.097 ( 0.000 0.000 -3.997) 3.997 4.172 ( 0.000 0.000 2.081) 2.081 4.278 ( 0.000 0.000 2.796) 2.796 4.349 ( 0.000 0.000 -1.357) 1.357 4.382 ( 0.000 0.000 6.014) 6.014 4.430 ( 0.000 0.000 6.201) 6.201 4.450 ( 0.000 0.000 2.810) 2.810 4.495 ( 0.000 0.000 1.288) 1.288 4.531 ( 0.000 0.000 6.591) 6.591 4.596 ( 0.000 0.000 -0.639) 0.639 4.674 ( 0.000 0.000 0.193) 0.193 4.676 ( 0.000 0.000 0.500) 0.500 4.891 ( 0.000 0.000 -0.402) 0.402 4.894 ( 0.000 0.000 -0.571) 0.571 4.950 ( 0.000 0.000 -0.347) 0.347 4.957 ( 0.000 0.000 -2.104) 2.104 4.998 ( 0.000 0.000 -5.326) 5.326 5.037 ( 0.000 0.000 -3.274) 3.274 5.053 ( 0.000 0.000 -1.432) 1.432 5.145 ( 0.000 0.000 -1.083) 1.083 5.161 ( 0.000 0.000 2.240) 2.240 5.180 ( 0.000 0.000 -0.434) 0.434 5.212 ( 0.000 0.000 0.651) 0.651 5.271 ( 0.000 0.000 -0.013) 0.013 5.274 ( 0.000 0.000 4.660) 4.660 5.320 ( 0.000 0.000 0.490) 0.490 5.394 ( 0.000 0.000 -3.725) 3.725 5.426 ( 0.000 0.000 2.879) 2.879 5.510 ( 0.000 0.000 1.619) 1.619 5.513 ( 0.000 0.000 -0.589) 0.589 5.532 ( 0.000 0.000 -0.476) 0.476 5.556 ( 0.000 0.000 -0.857) 0.857 5.604 ( 0.000 0.000 -0.606) 0.606 5.716 ( 0.000 0.000 -5.999) 5.999 5.760 ( 0.000 0.000 -1.383) 1.383 5.764 ( 0.000 0.000 -1.858) 1.858 5.810 ( 0.000 0.000 5.458) 5.458 5.836 ( 0.000 0.000 2.239) 2.239 5.933 ( 0.000 0.000 3.709) 3.709 5.997 ( 0.000 0.000 0.494) 0.494 6.119 ( 0.000 0.000 -1.883) 1.883 6.198 ( 0.000 0.000 3.184) 3.184 6.210 ( 0.000 0.000 1.318) 1.318 6.266 ( 0.000 0.000 -5.472) 5.472 6.385 ( 0.000 0.000 -10.053) 10.053 6.410 ( 0.000 0.000 -8.393) 8.393 6.458 ( 0.000 0.000 -1.549) 1.549 6.480 ( 0.000 0.000 -1.745) 1.745 6.494 ( 0.000 0.000 -3.246) 3.246 6.531 ( 0.000 0.000 0.645) 0.645 6.762 ( 0.000 0.000 -1.762) 1.762 6.889 ( 0.000 0.000 2.439) 2.439 7.074 ( 0.000 0.000 12.445) 12.445 7.114 ( 0.000 0.000 12.013) 12.013 7.119 ( 0.000 0.000 7.700) 7.700 7.444 ( 0.000 0.000 -5.007) 5.007 7.459 ( 0.000 0.000 -3.252) 3.252 7.498 ( 0.000 0.000 -3.141) 3.141 7.597 ( 0.000 0.000 -2.465) 2.465 7.752 ( 0.000 0.000 1.228) 1.228 11.167 ( 0.000 0.000 0.333) 0.333 11.171 ( 0.000 0.000 -0.988) 0.988 11.914 ( 0.000 0.000 -0.123) 0.123 11.916 ( 0.000 0.000 0.191) 0.191 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 3.412 0.000 9.742) 10.322 0.527 ( 7.118 0.000 10.033) 12.301 0.537 ( 11.494 0.000 -3.684) 12.070 0.642 ( -3.206 0.000 0.153) 3.209 0.717 ( 4.091 0.000 2.951) 5.044 0.819 ( -2.265 0.000 -3.776) 4.403 0.886 ( -2.044 0.000 1.642) 2.622 0.918 ( -0.768 0.000 3.800) 3.877 0.981 ( 6.220 0.000 -2.122) 6.572 0.987 ( -3.173 0.000 -0.762) 3.263 1.044 ( -9.809 0.000 -0.790) 9.841 1.062 ( -5.129 0.000 -0.798) 5.191 1.072 ( 1.638 0.000 -3.069) 3.479 1.077 ( 1.110 0.000 -0.279) 1.144 1.158 ( -2.837 0.000 -4.394) 5.230 1.181 ( -1.138 0.000 -0.357) 1.193 1.243 ( -2.350 0.000 3.522) 4.234 1.252 ( -3.811 0.000 3.032) 4.870 1.292 ( -4.551 0.000 -1.295) 4.732 1.317 ( -1.868 0.000 -1.690) 2.519 1.325 ( -2.920 0.000 -0.981) 3.080 1.353 ( -1.380 0.000 4.461) 4.670 1.386 ( 1.082 0.000 1.993) 2.268 1.437 ( -0.644 0.000 1.458) 1.594 1.451 ( -1.448 0.000 -1.131) 1.837 1.454 ( -4.044 0.000 1.841) 4.444 1.478 ( 3.962 0.000 0.442) 3.987 1.561 ( 5.100 0.000 -4.824) 7.020 1.618 ( 1.198 0.000 8.124) 8.211 1.644 ( 1.613 0.000 6.164) 6.371 1.692 ( 7.250 0.000 0.507) 7.267 1.696 ( -0.002 0.000 -1.413) 1.413 1.722 ( 1.893 0.000 0.054) 1.894 1.760 ( -1.627 0.000 -0.787) 1.807 1.816 ( -1.473 0.000 1.691) 2.243 1.820 ( -2.219 0.000 2.727) 3.516 1.823 ( -1.982 0.000 0.861) 2.161 1.834 ( 0.895 0.000 2.495) 2.651 1.850 ( -2.775 0.000 -1.894) 3.360 1.869 ( 0.144 0.000 3.257) 3.260 1.914 ( 3.265 0.000 2.146) 3.907 1.949 ( 2.553 0.000 0.731) 2.655 1.968 ( -0.128 0.000 2.933) 2.936 1.985 ( 2.610 0.000 0.754) 2.717 1.994 ( 1.643 0.000 1.948) 2.549 2.065 ( 4.981 0.000 0.196) 4.985 2.070 ( -5.611 0.000 -1.851) 5.909 2.133 ( -3.039 0.000 1.899) 3.583 2.141 ( -3.161 0.000 0.102) 3.163 2.141 ( 2.347 0.000 0.832) 2.490 2.171 ( -1.090 0.000 -0.008) 1.091 2.192 ( 0.127 0.000 -0.780) 0.790 2.199 ( -6.963 0.000 3.202) 7.664 2.233 ( -0.443 0.000 -2.238) 2.282 2.237 ( -0.545 0.000 6.147) 6.171 2.250 ( -0.982 0.000 0.381) 1.054 2.292 ( -3.903 0.000 0.046) 3.903 2.332 ( -2.117 0.000 1.054) 2.365 2.360 ( 2.368 0.000 -3.140) 3.933 2.373 ( -0.928 0.000 0.491) 1.050 2.389 ( -4.059 0.000 -3.198) 5.168 2.421 ( -0.625 0.000 3.191) 3.252 2.444 ( 1.183 0.000 -4.011) 4.182 2.482 ( -2.480 0.000 -0.721) 2.583 2.489 ( 2.489 0.000 -3.289) 4.125 2.528 ( -0.414 0.000 3.449) 3.474 2.554 ( -1.754 0.000 1.627) 2.393 2.593 ( 0.094 0.000 0.448) 0.458 2.607 ( -0.370 0.000 2.339) 2.368 2.622 ( 1.511 0.000 1.360) 2.033 2.629 ( 1.224 0.000 4.340) 4.510 2.665 ( 1.457 0.000 0.976) 1.754 2.687 ( -3.826 0.000 -2.368) 4.499 2.734 ( 1.593 0.000 -5.624) 5.845 2.763 ( -0.866 0.000 -3.895) 3.990 2.793 ( -5.092 0.000 0.996) 5.188 2.816 ( 3.562 0.000 1.348) 3.808 2.848 ( 3.095 0.000 -2.178) 3.785 2.852 ( -0.939 0.000 -1.515) 1.782 2.887 ( -1.795 0.000 0.429) 1.845 2.898 ( 2.895 0.000 -0.397) 2.922 2.984 ( 5.619 0.000 2.355) 6.092 2.994 ( 0.886 0.000 -2.957) 3.086 3.009 ( 3.617 0.000 3.406) 4.968 3.020 ( 2.211 0.000 -0.729) 2.328 3.029 ( 1.877 0.000 -1.244) 2.252 3.079 ( -3.150 0.000 1.395) 3.445 3.138 ( 1.628 0.000 -2.111) 2.666 3.149 ( 5.157 0.000 0.860) 5.228 3.273 ( 3.446 0.000 0.797) 3.537 3.336 ( 6.137 0.000 -3.132) 6.891 3.364 ( 6.692 0.000 -1.723) 6.911 3.433 ( -7.681 0.000 -5.060) 9.197 3.494 ( 7.166 0.000 -5.106) 8.799 3.580 ( 0.626 0.000 0.644) 0.898 3.629 ( -1.069 0.000 -5.217) 5.325 3.711 ( -1.921 0.000 0.005) 1.921 3.730 ( 4.536 0.000 -1.268) 4.710 3.850 ( 0.303 0.000 -1.109) 1.150 3.853 ( -0.095 0.000 -2.810) 2.811 3.903 ( 0.001 0.000 -0.792) 0.792 3.909 ( -3.137 0.000 0.633) 3.200 4.001 ( 1.651 0.000 -2.932) 3.365 4.083 ( -1.293 0.000 -4.015) 4.218 4.142 ( 3.936 0.000 -4.617) 6.067 4.191 ( 1.879 0.000 1.360) 2.319 4.270 ( -0.636 0.000 2.593) 2.670 4.344 ( -0.032 0.000 -1.159) 1.160 4.383 ( 0.040 0.000 5.650) 5.650 4.391 ( -2.063 0.000 5.685) 6.048 4.419 ( -4.353 0.000 6.094) 7.489 4.461 ( -4.529 0.000 2.203) 5.037 4.550 ( 2.850 0.000 1.797) 3.369 4.611 ( 0.187 0.000 -0.758) 0.781 4.616 ( -0.041 0.000 3.004) 3.004 4.710 ( 1.215 0.000 4.602) 4.760 4.892 ( 0.149 0.000 -0.418) 0.444 4.895 ( -0.063 0.000 -0.456) 0.460 4.909 ( -0.923 0.000 3.806) 3.917 4.934 ( -1.214 0.000 -0.555) 1.334 4.981 ( -0.546 0.000 -3.133) 3.181 5.043 ( -1.697 0.000 -1.348) 2.168 5.069 ( 2.519 0.000 -4.819) 5.437 5.078 ( 2.117 0.000 -1.203) 2.435 5.099 ( -2.002 0.000 -1.125) 2.296 5.138 ( -2.871 0.000 1.495) 3.237 5.229 ( -3.849 0.000 2.051) 4.361 5.230 ( -3.296 0.000 -2.253) 3.993 5.322 ( 3.490 0.000 1.507) 3.801 5.381 ( 4.019 0.000 2.096) 4.532 5.442 ( 0.702 0.000 1.476) 1.634 5.462 ( 1.215 0.000 -2.318) 2.617 5.517 ( 0.167 0.000 -0.495) 0.522 5.527 ( -0.408 0.000 -0.516) 0.658 5.550 ( -0.469 0.000 -0.824) 0.947 5.551 ( 0.415 0.000 -3.576) 3.600 5.650 ( 1.969 0.000 -7.162) 7.427 5.744 ( 1.263 0.000 2.184) 2.523 5.757 ( -3.573 0.000 -0.644) 3.630 5.770 ( 1.259 0.000 -2.562) 2.855 5.772 ( 0.114 0.000 -2.045) 2.048 5.848 ( 1.330 0.000 3.148) 3.418 5.926 ( -0.727 0.000 2.923) 3.012 6.002 ( -4.182 0.000 2.720) 4.989 6.106 ( 4.096 0.000 -2.111) 4.608 6.165 ( 1.692 0.000 -3.975) 4.320 6.256 ( -1.242 0.000 -5.554) 5.691 6.348 ( 5.616 0.000 -2.806) 6.278 6.349 ( -3.554 0.000 -9.463) 10.109 6.410 ( 2.702 0.000 -2.046) 3.390 6.446 ( -3.043 0.000 -0.950) 3.188 6.504 ( 3.239 0.000 -1.747) 3.680 6.525 ( -0.717 0.000 -0.187) 0.741 6.604 ( 8.521 0.000 -6.375) 10.642 6.725 ( -3.807 0.000 -1.602) 4.131 6.851 ( -3.624 0.000 0.550) 3.665 7.054 ( -1.727 0.000 11.052) 11.186 7.063 ( -0.952 0.000 12.313) 12.350 7.214 ( 5.582 0.000 9.028) 10.614 7.440 ( -0.180 0.000 -4.749) 4.752 7.451 ( -0.908 0.000 -3.228) 3.354 7.519 ( 1.945 0.000 -2.600) 3.247 7.519 ( -7.877 0.000 3.087) 8.460 7.647 ( -5.215 0.000 3.419) 6.235 11.167 ( 0.005 0.000 0.117) 0.117 11.169 ( -0.112 0.000 -0.822) 0.830 11.914 ( 0.031 0.000 -0.075) 0.081 11.916 ( -0.037 0.000 0.146) 0.151 ======================= Grid point 27 (12/27) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -1.875 0.000 -1.987) 2.732 0.546 ( 1.875 0.000 -1.987) 2.732 0.722 ( -6.331 0.000 -1.207) 6.445 0.722 ( 6.331 0.000 -1.207) 6.445 0.800 ( -2.045 0.000 2.483) 3.217 0.800 ( 2.045 0.000 2.483) 3.217 0.808 ( -8.057 0.000 1.875) 8.273 0.808 ( 8.057 0.000 1.875) 8.273 0.893 ( -5.683 0.000 0.755) 5.733 0.893 ( 5.683 0.000 0.755) 5.733 1.052 ( -0.194 0.000 -1.474) 1.487 1.052 ( 0.194 0.000 -1.474) 1.487 1.079 ( -0.047 0.000 -2.931) 2.931 1.079 ( 0.047 0.000 -2.931) 2.931 1.178 ( -2.522 0.000 -3.591) 4.388 1.178 ( 2.522 0.000 -3.591) 4.388 1.209 ( -1.591 0.000 -3.459) 3.808 1.209 ( 1.591 0.000 -3.459) 3.808 1.249 ( -4.766 0.000 4.301) 6.420 1.249 ( 4.766 0.000 4.301) 6.420 1.309 ( -0.532 0.000 2.588) 2.642 1.309 ( 0.532 0.000 2.588) 2.642 1.391 ( -1.720 0.000 2.360) 2.920 1.391 ( 1.720 0.000 2.360) 2.920 1.465 ( -1.232 0.000 1.628) 2.042 1.465 ( 1.232 0.000 1.628) 2.042 1.602 ( -7.033 0.000 0.564) 7.056 1.602 ( 7.033 0.000 0.564) 7.056 1.640 ( -0.571 0.000 0.916) 1.079 1.640 ( 0.571 0.000 0.916) 1.079 1.704 ( -3.194 0.000 2.802) 4.249 1.704 ( 3.194 0.000 2.802) 4.249 1.732 ( -0.113 0.000 4.200) 4.201 1.732 ( 0.113 0.000 4.200) 4.201 1.773 ( -1.768 0.000 1.560) 2.358 1.773 ( 1.768 0.000 1.560) 2.358 1.830 ( -0.554 0.000 3.006) 3.057 1.830 ( 0.554 0.000 3.006) 3.057 1.881 ( -1.739 0.000 5.189) 5.473 1.881 ( 1.739 0.000 5.189) 5.473 1.944 ( -2.595 0.000 -1.942) 3.241 1.944 ( 2.595 0.000 -1.942) 3.241 2.004 ( -3.067 0.000 1.529) 3.427 2.004 ( 3.067 0.000 1.529) 3.427 2.029 ( -2.590 0.000 4.010) 4.773 2.029 ( 2.590 0.000 4.010) 4.773 2.065 ( -1.162 0.000 -1.107) 1.605 2.065 ( 1.162 0.000 -1.107) 1.605 2.137 ( -0.114 0.000 2.650) 2.653 2.137 ( 0.114 0.000 2.650) 2.653 2.165 ( -2.065 0.000 1.037) 2.311 2.165 ( 2.065 0.000 1.037) 2.311 2.194 ( -3.098 0.000 1.624) 3.498 2.194 ( 3.098 0.000 1.624) 3.498 2.262 ( -3.229 0.000 -0.682) 3.300 2.262 ( 3.229 0.000 -0.682) 3.300 2.267 ( -0.723 0.000 -0.728) 1.026 2.267 ( 0.723 0.000 -0.728) 1.026 2.335 ( -1.852 0.000 -0.902) 2.060 2.335 ( 1.852 0.000 -0.902) 2.060 2.395 ( -2.206 0.000 -4.065) 4.625 2.395 ( 2.206 0.000 -4.065) 4.625 2.457 ( -1.088 0.000 1.024) 1.494 2.457 ( 1.088 0.000 1.024) 1.494 2.545 ( -1.010 0.000 -2.790) 2.967 2.545 ( 1.010 0.000 -2.790) 2.967 2.574 ( -5.417 0.000 -2.128) 5.820 2.574 ( 5.417 0.000 -2.128) 5.820 2.612 ( -0.893 0.000 1.337) 1.608 2.612 ( 0.893 0.000 1.337) 1.608 2.653 ( -1.537 0.000 2.485) 2.922 2.653 ( 1.537 0.000 2.485) 2.922 2.685 ( -3.944 0.000 -1.987) 4.416 2.685 ( 3.944 0.000 -1.987) 4.416 2.758 ( -0.788 0.000 -3.396) 3.486 2.758 ( 0.788 0.000 -3.396) 3.486 2.831 ( -0.471 0.000 0.400) 0.618 2.831 ( 0.471 0.000 0.400) 0.618 2.872 ( -0.848 0.000 -0.634) 1.058 2.872 ( 0.848 0.000 -0.634) 1.058 2.981 ( -1.967 0.000 2.574) 3.240 2.981 ( 1.967 0.000 2.574) 3.240 3.002 ( -4.476 0.000 0.533) 4.508 3.002 ( 4.476 0.000 0.533) 4.508 3.070 ( -1.526 0.000 -1.429) 2.090 3.070 ( 1.526 0.000 -1.429) 2.090 3.167 ( -1.442 0.000 -1.428) 2.029 3.167 ( 1.442 0.000 -1.428) 2.029 3.243 ( -8.533 0.000 0.086) 8.533 3.243 ( 8.533 0.000 0.086) 8.533 3.347 ( -3.518 0.000 -4.378) 5.616 3.347 ( 3.518 0.000 -4.378) 5.616 3.518 ( -7.251 0.000 -2.272) 7.599 3.518 ( 7.251 0.000 -2.272) 7.599 3.627 ( -5.188 0.000 -2.937) 5.962 3.627 ( 5.188 0.000 -2.937) 5.962 3.715 ( -6.069 0.000 1.254) 6.197 3.715 ( 6.069 0.000 1.254) 6.197 3.844 ( -0.279 0.000 0.263) 0.383 3.844 ( 0.279 0.000 0.263) 0.383 3.897 ( -1.135 0.000 -0.632) 1.299 3.897 ( 1.135 0.000 -0.632) 1.299 4.046 ( -2.342 0.000 -3.842) 4.499 4.046 ( 2.342 0.000 -3.842) 4.499 4.211 ( -1.856 0.000 -1.888) 2.648 4.211 ( 1.856 0.000 -1.888) 2.648 4.291 ( -4.354 0.000 4.059) 5.953 4.291 ( 4.354 0.000 4.059) 5.953 4.369 ( -1.844 0.000 2.114) 2.805 4.369 ( 1.844 0.000 2.114) 2.805 4.398 ( -0.893 0.000 3.710) 3.816 4.398 ( 0.893 0.000 3.710) 3.816 4.594 ( -1.921 0.000 -0.249) 1.937 4.594 ( 1.921 0.000 -0.249) 1.937 4.676 ( -3.614 0.000 4.306) 5.621 4.676 ( 3.614 0.000 4.306) 5.621 4.896 ( -0.036 0.000 -0.074) 0.082 4.896 ( 0.036 0.000 -0.074) 0.082 4.914 ( -0.700 0.000 1.391) 1.557 4.914 ( 0.700 0.000 1.391) 1.557 5.007 ( -2.444 0.000 -1.710) 2.983 5.007 ( 2.444 0.000 -1.710) 2.983 5.085 ( -0.655 0.000 0.424) 0.781 5.085 ( 0.655 0.000 0.424) 0.781 5.130 ( -1.046 0.000 -3.548) 3.700 5.130 ( 1.046 0.000 -3.548) 3.700 5.160 ( -0.200 0.000 -2.816) 2.823 5.160 ( 0.200 0.000 -2.816) 2.823 5.398 ( -3.001 0.000 3.469) 4.587 5.398 ( 3.001 0.000 3.469) 4.587 5.462 ( -1.281 0.000 0.518) 1.382 5.462 ( 1.281 0.000 0.518) 1.382 5.519 ( -0.255 0.000 -0.720) 0.763 5.519 ( 0.255 0.000 -0.720) 0.763 5.547 ( -0.247 0.000 -1.052) 1.081 5.547 ( 0.247 0.000 -1.052) 1.081 5.674 ( -2.279 0.000 -3.565) 4.231 5.674 ( 2.279 0.000 -3.565) 4.231 5.764 ( -0.427 0.000 -1.640) 1.694 5.764 ( 0.427 0.000 -1.640) 1.694 5.848 ( -4.129 0.000 3.247) 5.253 5.848 ( 4.129 0.000 3.247) 5.253 5.911 ( -0.419 0.000 1.239) 1.307 5.911 ( 0.419 0.000 1.239) 1.307 6.209 ( -3.440 0.000 -5.689) 6.648 6.209 ( 3.440 0.000 -5.689) 6.648 6.248 ( -6.177 0.000 -6.169) 8.730 6.248 ( 6.177 0.000 -6.169) 8.730 6.390 ( -1.836 0.000 -2.337) 2.972 6.390 ( 1.836 0.000 -2.337) 2.972 6.493 ( -2.807 0.000 -1.313) 3.099 6.493 ( 2.807 0.000 -1.313) 3.099 6.614 ( -6.753 0.000 -0.877) 6.810 6.614 ( 6.753 0.000 -0.877) 6.810 6.753 ( -6.097 0.000 -3.824) 7.197 6.753 ( 6.097 0.000 -3.824) 7.197 7.045 ( -0.535 0.000 11.813) 11.826 7.045 ( 0.535 0.000 11.813) 11.826 7.345 ( -7.555 0.000 8.340) 11.254 7.345 ( 7.555 0.000 8.340) 11.254 7.443 ( -0.571 0.000 -3.984) 4.024 7.443 ( 0.571 0.000 -3.984) 4.024 7.571 ( -3.125 0.000 -0.899) 3.251 7.571 ( 3.125 0.000 -0.899) 3.251 11.167 ( -0.052 0.000 -0.384) 0.388 11.167 ( 0.052 0.000 -0.384) 0.388 11.915 ( -0.050 0.000 0.037) 0.062 11.915 ( 0.050 0.000 0.037) 0.062 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 2.667 10.892) 11.213 0.458 ( 0.000 7.843 -2.212) 8.149 0.600 ( 0.000 7.891 4.768) 9.219 0.694 ( 0.000 -0.771 -4.182) 4.253 0.748 ( 0.000 3.124 -1.557) 3.491 0.823 ( 0.000 -6.520 -1.562) 6.705 0.847 ( 0.000 4.075 2.145) 4.605 0.916 ( 0.000 -2.082 2.661) 3.379 0.938 ( 0.000 3.238 7.016) 7.727 1.039 ( 0.000 3.892 0.263) 3.901 1.118 ( 0.000 1.525 -4.869) 5.102 1.124 ( 0.000 -3.551 1.684) 3.930 1.132 ( 0.000 2.562 -2.310) 3.450 1.155 ( 0.000 5.065 -2.643) 5.713 1.208 ( 0.000 -1.045 4.403) 4.525 1.237 ( 0.000 -1.371 5.460) 5.630 1.281 ( 0.000 2.253 -3.436) 4.109 1.307 ( 0.000 1.339 -0.192) 1.353 1.313 ( 0.000 0.877 -0.320) 0.933 1.315 ( 0.000 2.471 3.072) 3.943 1.344 ( 0.000 -1.045 0.868) 1.358 1.357 ( 0.000 -3.081 6.787) 7.453 1.402 ( 0.000 -0.519 -5.884) 5.907 1.407 ( 0.000 4.441 -2.619) 5.156 1.443 ( 0.000 -2.405 0.249) 2.418 1.457 ( 0.000 -2.745 4.693) 5.437 1.551 ( 0.000 5.193 0.907) 5.272 1.572 ( 0.000 2.078 2.034) 2.907 1.581 ( 0.000 -2.276 -4.966) 5.463 1.593 ( 0.000 0.086 6.882) 6.882 1.662 ( 0.000 2.747 3.550) 4.489 1.683 ( 0.000 -0.109 -0.752) 0.760 1.700 ( 0.000 2.409 -3.062) 3.896 1.759 ( 0.000 0.608 -0.852) 1.047 1.775 ( 0.000 -4.882 -1.106) 5.005 1.801 ( 0.000 -8.935 -1.111) 9.004 1.812 ( 0.000 0.542 5.259) 5.286 1.836 ( 0.000 0.817 2.489) 2.619 1.838 ( 0.000 -2.623 -6.722) 7.216 1.876 ( 0.000 -0.068 1.536) 1.537 1.923 ( 0.000 -0.472 0.075) 0.478 1.943 ( 0.000 3.183 3.951) 5.074 1.962 ( 0.000 0.674 2.645) 2.730 1.975 ( 0.000 1.921 -0.021) 1.921 1.994 ( 0.000 0.682 1.655) 1.790 2.063 ( 0.000 -6.577 3.219) 7.322 2.082 ( 0.000 4.968 0.875) 5.045 2.125 ( 0.000 -0.734 -1.979) 2.111 2.128 ( 0.000 -4.180 3.823) 5.665 2.171 ( 0.000 0.524 2.731) 2.781 2.175 ( 0.000 1.840 0.635) 1.947 2.187 ( 0.000 -0.425 1.330) 1.396 2.197 ( 0.000 0.611 0.701) 0.930 2.234 ( 0.000 0.093 -0.324) 0.337 2.242 ( 0.000 -6.365 -2.126) 6.711 2.262 ( 0.000 -3.739 2.006) 4.243 2.320 ( 0.000 -0.229 -2.228) 2.239 2.345 ( 0.000 -3.148 1.003) 3.304 2.359 ( 0.000 1.493 0.109) 1.497 2.360 ( 0.000 0.183 -3.661) 3.666 2.409 ( 0.000 -0.863 -2.222) 2.383 2.438 ( 0.000 4.061 -1.030) 4.190 2.483 ( 0.000 -2.891 -0.090) 2.892 2.491 ( 0.000 -1.534 1.794) 2.360 2.503 ( 0.000 -0.860 2.819) 2.947 2.525 ( 0.000 -3.565 0.796) 3.652 2.544 ( 0.000 0.129 0.464) 0.481 2.559 ( 0.000 -0.978 -2.146) 2.358 2.574 ( 0.000 -4.534 1.130) 4.672 2.586 ( 0.000 -0.190 4.570) 4.574 2.639 ( 0.000 1.105 3.495) 3.666 2.658 ( 0.000 1.534 -4.087) 4.365 2.706 ( 0.000 0.555 -3.290) 3.337 2.712 ( 0.000 2.454 -1.010) 2.653 2.734 ( 0.000 -2.694 -4.259) 5.040 2.765 ( 0.000 -2.760 0.411) 2.791 2.817 ( 0.000 -0.075 0.296) 0.305 2.832 ( 0.000 -0.297 1.524) 1.553 2.836 ( 0.000 0.017 0.087) 0.089 2.866 ( 0.000 0.195 -0.126) 0.232 2.881 ( 0.000 0.366 -1.592) 1.634 2.914 ( 0.000 -0.004 3.445) 3.445 2.996 ( 0.000 2.722 2.307) 3.568 3.006 ( 0.000 -1.479 -2.778) 3.148 3.013 ( 0.000 2.723 -0.459) 2.761 3.076 ( 0.000 1.014 0.624) 1.191 3.103 ( 0.000 2.799 -0.068) 2.800 3.135 ( 0.000 4.285 2.374) 4.898 3.236 ( 0.000 5.476 -4.106) 6.844 3.249 ( 0.000 1.728 0.610) 1.832 3.266 ( 0.000 2.287 -0.630) 2.372 3.339 ( 0.000 5.067 -1.285) 5.228 3.407 ( 0.000 1.586 -1.437) 2.141 3.475 ( 0.000 -5.689 -2.057) 6.050 3.583 ( 0.000 -1.406 -7.366) 7.499 3.602 ( 0.000 1.351 -4.886) 5.070 3.725 ( 0.000 1.094 0.064) 1.096 3.744 ( 0.000 4.357 0.010) 4.357 3.858 ( 0.000 0.539 -1.443) 1.540 3.859 ( 0.000 0.491 -4.877) 4.902 3.883 ( 0.000 -1.713 -0.786) 1.885 3.941 ( 0.000 -0.789 0.312) 0.849 4.000 ( 0.000 1.676 -2.706) 3.183 4.086 ( 0.000 -0.921 -4.935) 5.021 4.112 ( 0.000 1.325 -3.690) 3.921 4.157 ( 0.000 -1.113 -0.570) 1.250 4.271 ( 0.000 -0.324 1.107) 1.154 4.328 ( 0.000 -2.102 -1.623) 2.656 4.355 ( 0.000 -1.193 6.271) 6.383 4.406 ( 0.000 -2.328 5.672) 6.131 4.459 ( 0.000 0.300 5.298) 5.307 4.489 ( 0.000 -0.628 4.304) 4.349 4.568 ( 0.000 3.260 6.322) 7.113 4.630 ( 0.000 2.355 1.045) 2.577 4.670 ( 0.000 -0.589 1.061) 1.213 4.671 ( 0.000 -0.280 0.319) 0.424 4.867 ( 0.000 -0.594 -0.556) 0.814 4.889 ( 0.000 -0.070 -0.654) 0.657 4.926 ( 0.000 -1.456 -0.976) 1.753 4.943 ( 0.000 -1.276 -3.232) 3.475 4.985 ( 0.000 -1.907 -1.584) 2.479 4.993 ( 0.000 -0.688 -4.510) 4.562 5.076 ( 0.000 2.142 -1.535) 2.635 5.170 ( 0.000 2.728 1.282) 3.014 5.171 ( 0.000 -1.143 0.452) 1.229 5.183 ( 0.000 2.731 3.639) 4.550 5.255 ( 0.000 -1.823 4.065) 4.454 5.277 ( 0.000 2.373 -2.897) 3.744 5.289 ( 0.000 -2.855 -1.765) 3.356 5.368 ( 0.000 7.906 -4.131) 8.921 5.405 ( 0.000 1.075 -1.584) 1.914 5.437 ( 0.000 0.508 1.071) 1.185 5.489 ( 0.000 -3.161 2.626) 4.109 5.519 ( 0.000 -0.018 -0.500) 0.500 5.528 ( 0.000 -0.298 -0.674) 0.737 5.561 ( 0.000 0.423 -0.668) 0.791 5.573 ( 0.000 -1.650 -0.724) 1.802 5.640 ( 0.000 -6.328 -6.063) 8.764 5.758 ( 0.000 -0.048 -0.999) 1.000 5.764 ( 0.000 -0.091 -1.823) 1.825 5.800 ( 0.000 1.677 6.315) 6.533 5.920 ( 0.000 4.898 -0.006) 4.898 5.952 ( 0.000 -1.931 -0.558) 2.010 6.008 ( 0.000 1.311 -0.140) 1.318 6.123 ( 0.000 0.196 -3.362) 3.368 6.139 ( 0.000 -2.776 0.893) 2.916 6.227 ( 0.000 -2.729 -4.868) 5.581 6.252 ( 0.000 3.945 0.693) 4.005 6.301 ( 0.000 -8.127 -2.113) 8.397 6.394 ( 0.000 -0.649 -7.834) 7.861 6.443 ( 0.000 2.323 -9.017) 9.311 6.472 ( 0.000 -0.678 -4.569) 4.619 6.570 ( 0.000 6.505 -1.547) 6.686 6.692 ( 0.000 9.020 -0.001) 9.020 6.746 ( 0.000 -1.888 -1.577) 2.460 6.881 ( 0.000 -1.059 1.582) 1.904 7.090 ( 0.000 0.169 10.155) 10.157 7.102 ( 0.000 -1.074 11.867) 11.915 7.125 ( 0.000 2.591 12.003) 12.279 7.442 ( 0.000 0.442 -4.336) 4.359 7.447 ( 0.000 -9.787 5.915) 11.435 7.491 ( 0.000 2.736 -3.300) 4.287 7.507 ( 0.000 -4.717 -0.778) 4.781 7.636 ( 0.000 -5.201 2.696) 5.858 11.167 ( 0.000 0.013 0.121) 0.121 11.169 ( 0.000 -0.110 -0.816) 0.823 11.914 ( 0.000 0.025 -0.089) 0.093 11.915 ( 0.000 -0.052 0.132) 0.141 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 6.525 -0.758 7.907) 10.280 0.577 ( 4.512 8.084 6.393) 11.250 0.603 ( 6.449 5.741 -3.213) 9.213 0.703 ( -0.537 -0.003 -0.674) 0.862 0.713 ( 0.884 0.977 -4.048) 4.257 0.785 ( -2.267 0.487 0.787) 2.448 0.895 ( 1.098 -2.446 -1.187) 2.932 0.934 ( 1.410 -4.924 -3.177) 6.027 0.965 ( -8.345 -0.472 -1.271) 8.454 0.993 ( -2.831 0.081 -2.032) 3.485 1.017 ( -5.370 1.425 -1.602) 5.782 1.077 ( -1.253 0.721 1.605) 2.160 1.113 ( -0.091 2.031 0.917) 2.230 1.139 ( -3.495 5.159 -1.248) 6.355 1.157 ( -4.923 2.086 1.356) 5.516 1.197 ( -0.950 1.597 3.743) 4.179 1.231 ( -4.331 0.496 -0.366) 4.375 1.241 ( -2.212 -1.308 -0.582) 2.635 1.285 ( -3.133 -0.930 2.617) 4.187 1.312 ( -4.866 0.992 -2.201) 5.432 1.342 ( 2.331 1.264 -0.361) 2.676 1.360 ( 0.318 0.971 4.222) 4.344 1.388 ( 1.235 -3.030 5.127) 6.082 1.410 ( -0.434 -0.840 5.087) 5.175 1.423 ( -1.532 -0.006 1.426) 2.093 1.469 ( 1.097 1.111 -2.459) 2.913 1.507 ( -1.326 4.824 0.342) 5.014 1.575 ( 0.468 -3.087 0.529) 3.166 1.607 ( 2.382 0.305 -0.130) 2.405 1.632 ( 3.966 0.770 3.643) 5.440 1.664 ( 0.613 -2.746 2.445) 3.727 1.690 ( 0.317 0.886 0.915) 1.312 1.716 ( -1.626 -2.421 1.196) 3.152 1.740 ( -2.929 -6.221 0.183) 6.878 1.753 ( -2.315 -3.613 0.429) 4.313 1.786 ( 0.970 2.330 -1.112) 2.758 1.839 ( -0.441 1.380 3.074) 3.398 1.850 ( -0.278 -2.996 -0.363) 3.031 1.859 ( -1.265 0.298 1.207) 1.773 1.895 ( 1.916 0.291 3.154) 3.702 1.915 ( 4.328 0.771 1.126) 4.538 1.929 ( 0.470 0.461 1.446) 1.589 1.946 ( 1.452 -0.887 4.388) 4.706 1.994 ( 1.504 1.899 1.127) 2.672 2.014 ( 0.525 -3.016 1.453) 3.388 2.047 ( -3.159 -1.678 -0.464) 3.607 2.087 ( 2.030 2.028 0.205) 2.876 2.115 ( 0.486 0.852 -0.646) 1.174 2.137 ( -2.016 -0.555 0.457) 2.141 2.153 ( -0.149 -0.627 1.719) 1.836 2.172 ( 0.425 -0.702 2.535) 2.665 2.184 ( 0.209 1.170 -0.713) 1.386 2.215 ( -0.456 1.399 1.025) 1.793 2.228 ( 0.746 1.820 0.478) 2.024 2.258 ( -4.296 -0.436 1.586) 4.600 2.276 ( -0.814 0.259 -0.013) 0.854 2.296 ( -1.477 1.535 1.944) 2.884 2.316 ( -1.920 -1.240 -1.184) 2.574 2.348 ( -1.196 -0.695 -0.235) 1.403 2.373 ( 1.865 -0.993 -2.825) 3.527 2.396 ( 0.470 -0.761 -0.619) 1.088 2.410 ( 0.407 1.669 -0.926) 1.951 2.422 ( -0.461 1.907 -0.894) 2.156 2.492 ( 1.604 -0.001 0.524) 1.688 2.514 ( -3.880 -1.224 1.989) 4.529 2.531 ( 0.740 -1.329 -0.878) 1.756 2.551 ( 0.497 -1.264 0.423) 1.423 2.580 ( 0.749 -0.492 -2.419) 2.579 2.608 ( 0.439 0.330 -0.422) 0.692 2.611 ( 1.672 -0.694 1.591) 2.410 2.620 ( 0.344 -0.233 1.745) 1.794 2.673 ( 1.535 3.141 0.722) 3.570 2.708 ( 1.463 -3.796 -2.720) 4.894 2.734 ( -1.974 -1.003 -3.138) 3.841 2.749 ( 1.053 -1.874 -1.970) 2.916 2.760 ( 1.015 -0.909 0.109) 1.367 2.785 ( -0.985 -3.476 -0.732) 3.686 2.810 ( -2.012 -0.313 -1.493) 2.525 2.834 ( 0.440 -3.402 0.460) 3.461 2.867 ( -1.077 0.478 -1.718) 2.083 2.897 ( -2.416 1.981 -1.103) 3.314 2.964 ( 4.415 0.021 1.304) 4.604 2.973 ( 3.419 1.853 -0.763) 3.963 3.018 ( 0.475 1.105 2.186) 2.495 3.042 ( 1.561 1.270 1.011) 2.252 3.094 ( 2.062 2.979 1.339) 3.863 3.125 ( 1.590 0.928 1.813) 2.584 3.159 ( 2.042 1.279 -0.242) 2.421 3.173 ( -3.018 2.836 -0.110) 4.143 3.271 ( -0.018 -1.339 -0.696) 1.509 3.349 ( 1.251 -1.306 -1.588) 2.407 3.403 ( 4.883 3.539 -1.499) 6.214 3.413 ( 2.280 -3.935 -4.031) 6.077 3.463 ( -1.350 3.789 -5.548) 6.853 3.575 ( 4.564 -1.995 -1.267) 5.140 3.627 ( -1.865 -2.051 -7.587) 8.078 3.680 ( -3.051 1.102 0.577) 3.295 3.766 ( -0.683 -0.152 0.476) 0.846 3.859 ( 0.134 1.062 -0.422) 1.150 3.867 ( 0.553 1.135 -2.041) 2.400 3.908 ( 4.407 3.840 -0.497) 5.866 3.987 ( 3.164 3.425 -0.074) 4.664 4.030 ( 2.326 2.539 -2.546) 4.282 4.099 ( -0.663 1.296 -4.204) 4.448 4.134 ( 3.342 -0.831 -4.080) 5.340 4.173 ( 1.630 -1.477 -0.668) 2.299 4.265 ( -0.646 -0.161 0.534) 0.853 4.322 ( -1.364 -2.593 -2.008) 3.552 4.336 ( -1.406 -0.949 7.929) 8.109 4.380 ( -1.220 -1.646 3.852) 4.363 4.457 ( -1.082 1.510 4.040) 4.447 4.507 ( 0.107 2.483 6.411) 6.876 4.569 ( 1.842 1.254 1.026) 2.454 4.603 ( -3.231 1.628 0.818) 3.709 4.642 ( 0.564 1.313 1.788) 2.289 4.703 ( 1.025 -0.734 4.730) 4.895 4.885 ( 1.678 0.418 0.530) 1.809 4.897 ( 0.613 0.310 -0.608) 0.918 4.916 ( -0.246 0.042 -0.953) 0.985 4.947 ( -0.274 0.703 0.372) 0.841 4.966 ( -0.729 -1.284 -3.251) 3.571 5.013 ( 1.355 -2.227 -3.129) 4.072 5.081 ( 0.118 0.905 -2.182) 2.365 5.099 ( -1.340 1.265 -1.247) 2.225 5.110 ( -2.677 1.787 0.237) 3.228 5.168 ( -4.023 2.331 1.994) 5.059 5.212 ( -4.125 -0.887 -1.754) 4.569 5.230 ( -2.479 -1.441 0.053) 2.868 5.300 ( 0.341 -0.773 -0.221) 0.873 5.361 ( 0.710 -2.534 3.149) 4.104 5.435 ( 2.700 0.991 0.259) 2.887 5.482 ( 2.005 0.274 -0.862) 2.199 5.517 ( 0.117 0.169 -0.638) 0.670 5.525 ( -0.178 -0.164 -0.854) 0.888 5.548 ( 0.598 0.149 -2.082) 2.171 5.557 ( -0.315 0.459 -0.884) 1.045 5.612 ( 3.295 -2.838 -3.875) 5.825 5.685 ( 3.348 -4.815 -2.580) 6.407 5.756 ( -2.054 0.523 3.538) 4.124 5.764 ( 0.217 -0.210 -1.681) 1.708 5.772 ( -1.386 0.814 1.170) 1.988 5.897 ( -4.362 -2.329 2.433) 5.511 5.931 ( 1.305 4.683 -0.601) 4.898 6.014 ( -0.581 1.381 0.661) 1.638 6.088 ( 0.599 -2.001 -2.612) 3.344 6.142 ( -0.080 -2.464 -4.692) 5.300 6.239 ( -0.247 -1.203 -4.795) 4.950 6.286 ( 0.436 -3.402 -5.463) 6.451 6.344 ( 3.328 -1.499 -0.257) 3.659 6.378 ( -0.022 -1.057 -3.060) 3.237 6.483 ( 3.636 1.877 -4.859) 6.353 6.539 ( 0.587 4.626 -1.982) 5.067 6.563 ( 3.286 1.617 -8.632) 9.376 6.685 ( -0.412 5.487 -0.676) 5.544 6.714 ( -2.617 -0.488 -1.569) 3.090 6.842 ( -3.624 -1.168 0.077) 3.808 7.064 ( -0.350 1.386 11.227) 11.318 7.100 ( -0.984 3.705 12.876) 13.435 7.185 ( 4.521 -2.828 9.842) 11.193 7.401 ( -4.809 -9.819 9.836) 14.707 7.443 ( 0.063 0.428 -4.073) 4.096 7.470 ( -1.280 1.175 -3.011) 3.476 7.516 ( 1.330 -0.271 -3.188) 3.465 7.605 ( -2.406 -3.100 0.570) 3.966 11.167 ( -0.003 0.004 -0.035) 0.036 11.168 ( -0.071 -0.064 -0.708) 0.714 11.914 ( 0.024 0.020 -0.058) 0.065 11.915 ( -0.017 -0.039 0.104) 0.112 ======================= Grid point 32 (15/27) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -6.057 -2.675 1.475) 6.784 0.627 ( 6.057 -2.675 1.475) 6.784 0.645 ( -1.755 4.334 -2.095) 5.123 0.645 ( 1.755 4.334 -2.095) 5.123 0.803 ( -0.351 1.940 1.242) 2.330 0.803 ( 0.351 1.940 1.242) 2.330 0.854 ( -2.809 2.156 2.374) 4.263 0.854 ( 2.809 2.156 2.374) 4.263 0.933 ( -4.956 2.913 -0.657) 5.786 0.933 ( 4.956 2.913 -0.657) 5.786 1.004 ( -4.125 -5.454 -2.297) 7.214 1.004 ( 4.125 -5.454 -2.297) 7.214 1.067 ( -4.330 -4.271 -5.928) 8.493 1.067 ( 4.330 -4.271 -5.928) 8.493 1.139 ( -2.046 2.129 -0.490) 2.993 1.139 ( 2.046 2.129 -0.490) 2.993 1.217 ( -0.912 1.462 1.265) 2.138 1.217 ( 0.912 1.462 1.265) 2.138 1.273 ( -3.160 0.296 0.186) 3.179 1.273 ( 3.160 0.296 0.186) 3.179 1.343 ( -2.372 0.937 3.672) 4.471 1.343 ( 2.372 0.937 3.672) 4.471 1.401 ( -2.251 0.464 0.625) 2.381 1.401 ( 2.251 0.464 0.625) 2.381 1.452 ( -2.502 1.361 2.901) 4.065 1.452 ( 2.502 1.361 2.901) 4.065 1.557 ( -4.393 -4.185 1.955) 6.374 1.557 ( 4.393 -4.185 1.955) 6.374 1.628 ( -1.358 -2.051 2.348) 3.401 1.628 ( 1.358 -2.051 2.348) 3.401 1.695 ( -0.560 -3.584 0.145) 3.631 1.695 ( 0.560 -3.584 0.145) 3.631 1.730 ( -2.170 2.482 0.203) 3.303 1.730 ( 2.170 2.482 0.203) 3.303 1.768 ( -2.057 -0.717 1.644) 2.729 1.768 ( 2.057 -0.717 1.644) 2.729 1.810 ( -5.924 2.157 7.279) 9.630 1.810 ( 5.924 2.157 7.279) 9.630 1.894 ( -1.366 0.645 2.859) 3.234 1.894 ( 1.366 0.645 2.859) 3.234 1.937 ( -4.266 -3.253 -1.695) 5.626 1.937 ( 4.266 -3.253 -1.695) 5.626 1.999 ( -1.335 0.519 3.102) 3.416 1.999 ( 1.335 0.519 3.102) 3.416 2.025 ( -2.966 0.473 1.777) 3.490 2.025 ( 2.966 0.473 1.777) 3.490 2.091 ( -2.774 0.636 -0.846) 2.969 2.091 ( 2.774 0.636 -0.846) 2.969 2.145 ( -1.587 -0.036 -0.679) 1.726 2.145 ( 1.587 -0.036 -0.679) 1.726 2.179 ( -2.728 -1.617 3.898) 5.025 2.179 ( 2.728 -1.617 3.898) 5.025 2.216 ( -3.153 1.848 -0.619) 3.707 2.216 ( 3.153 1.848 -0.619) 3.707 2.232 ( -2.663 2.034 2.177) 3.996 2.232 ( 2.663 2.034 2.177) 3.996 2.274 ( -1.827 -0.005 0.390) 1.869 2.274 ( 1.827 -0.005 0.390) 1.869 2.364 ( -1.171 1.171 -0.898) 1.884 2.364 ( 1.171 1.171 -0.898) 1.884 2.417 ( -4.062 0.535 0.189) 4.102 2.417 ( 4.062 0.535 0.189) 4.102 2.474 ( -1.225 2.299 -1.169) 2.855 2.474 ( 1.225 2.299 -1.169) 2.855 2.532 ( -3.483 0.282 -2.382) 4.229 2.532 ( 3.483 0.282 -2.382) 4.229 2.576 ( -1.705 -0.692 -0.460) 1.897 2.576 ( 1.705 -0.692 -0.460) 1.897 2.598 ( -5.145 1.586 -2.990) 6.159 2.598 ( 5.145 1.586 -2.990) 6.159 2.648 ( -0.941 -0.577 -0.084) 1.107 2.648 ( 0.941 -0.577 -0.084) 1.107 2.697 ( -2.148 0.189 -0.601) 2.239 2.697 ( 2.148 0.189 -0.601) 2.239 2.758 ( -1.831 0.083 -1.316) 2.256 2.758 ( 1.831 0.083 -1.316) 2.256 2.792 ( -1.544 -4.159 -1.451) 4.667 2.792 ( 1.544 -4.159 -1.451) 4.667 2.841 ( -1.702 -0.575 0.557) 1.881 2.841 ( 1.702 -0.575 0.557) 1.881 2.981 ( -3.524 -2.019 1.406) 4.298 2.981 ( 3.524 -2.019 1.406) 4.298 3.026 ( -1.603 -1.000 -1.007) 2.141 3.026 ( 1.603 -1.000 -1.007) 2.141 3.094 ( -2.907 2.696 -1.093) 4.112 3.094 ( 2.907 2.696 -1.093) 4.112 3.131 ( -4.379 -3.080 2.040) 5.730 3.131 ( 4.379 -3.080 2.040) 5.730 3.199 ( -2.449 -0.528 0.263) 2.519 3.199 ( 2.449 -0.528 0.263) 2.519 3.386 ( -3.952 2.120 -3.487) 5.681 3.386 ( 3.952 2.120 -3.487) 5.681 3.531 ( -4.026 -0.179 -5.064) 6.472 3.531 ( 4.026 -0.179 -5.064) 6.472 3.555 ( -4.484 -1.730 -1.985) 5.200 3.555 ( 4.484 -1.730 -1.985) 5.200 3.712 ( -4.247 -1.245 0.163) 4.429 3.712 ( 4.247 -1.245 0.163) 4.429 3.866 ( -0.431 1.036 0.911) 1.445 3.866 ( 0.431 1.036 0.911) 1.445 4.004 ( -2.758 7.795 0.179) 8.271 4.004 ( 2.758 7.795 0.179) 8.271 4.072 ( -1.904 2.437 -3.726) 4.843 4.072 ( 1.904 2.437 -3.726) 4.843 4.196 ( -1.448 -1.615 -1.567) 2.676 4.196 ( 1.448 -1.615 -1.567) 2.676 4.263 ( -2.128 -1.324 0.584) 2.574 4.263 ( 2.128 -1.324 0.584) 2.574 4.345 ( -1.577 -1.725 2.333) 3.302 4.345 ( 1.577 -1.725 2.333) 3.302 4.468 ( -2.000 5.151 5.110) 7.526 4.468 ( 2.000 5.151 5.110) 7.526 4.597 ( -0.291 0.021 0.110) 0.312 4.597 ( 0.291 0.021 0.110) 0.312 4.671 ( -2.802 -0.497 4.184) 5.060 4.671 ( 2.802 -0.497 4.184) 5.060 4.909 ( -0.704 0.875 -1.036) 1.527 4.909 ( 0.704 0.875 -1.036) 1.527 4.924 ( -1.549 1.354 1.780) 2.720 4.924 ( 1.549 1.354 1.780) 2.720 4.997 ( -2.642 -1.060 -1.238) 3.105 4.997 ( 2.642 -1.060 -1.238) 3.105 5.089 ( -2.000 0.265 0.499) 2.078 5.089 ( 2.000 0.265 0.499) 2.078 5.122 ( -2.979 -0.613 -4.976) 5.832 5.122 ( 2.979 -0.613 -4.976) 5.832 5.157 ( -2.455 -0.134 -1.791) 3.042 5.157 ( 2.455 -0.134 -1.791) 3.042 5.336 ( -2.261 -4.255 3.150) 5.756 5.336 ( 2.261 -4.255 3.150) 5.756 5.494 ( -1.378 1.030 -0.827) 1.909 5.494 ( 1.378 1.030 -0.827) 1.909 5.520 ( -0.221 0.108 -0.542) 0.595 5.520 ( 0.221 0.108 -0.542) 0.595 5.552 ( -0.119 0.653 -1.325) 1.482 5.552 ( 0.119 0.653 -1.325) 1.482 5.667 ( -3.590 0.086 -0.224) 3.598 5.667 ( 3.590 0.086 -0.224) 3.598 5.758 ( -1.045 -0.740 -0.297) 1.315 5.758 ( 1.045 -0.740 -0.297) 1.315 5.798 ( -4.665 -3.121 2.381) 6.097 5.798 ( 4.665 -3.121 2.381) 6.097 5.969 ( -2.256 4.078 -0.849) 4.737 5.969 ( 2.256 4.078 -0.849) 4.737 6.158 ( -1.199 -5.332 -4.845) 7.303 6.158 ( 1.199 -5.332 -4.845) 7.303 6.220 ( -2.299 -0.448 -5.615) 6.084 6.220 ( 2.299 -0.448 -5.615) 6.084 6.396 ( -1.124 -0.703 0.617) 1.462 6.396 ( 1.124 -0.703 0.617) 1.462 6.535 ( -1.514 3.972 -4.377) 6.102 6.535 ( 1.514 3.972 -4.377) 6.102 6.624 ( -3.514 0.417 -3.357) 4.877 6.624 ( 3.514 0.417 -3.357) 4.877 6.754 ( -4.694 0.136 -2.609) 5.372 6.754 ( 4.694 0.136 -2.609) 5.372 7.076 ( -1.198 3.235 12.033) 12.518 7.076 ( 1.198 3.235 12.033) 12.518 7.288 ( -5.714 -5.492 9.985) 12.748 7.288 ( 5.714 -5.492 9.985) 12.748 7.451 ( -0.700 0.934 -3.532) 3.720 7.451 ( 0.700 0.934 -3.532) 3.720 7.555 ( -2.427 -1.429 -1.876) 3.384 7.555 ( 2.427 -1.429 -1.876) 3.384 11.167 ( -0.035 -0.020 -0.393) 0.395 11.167 ( 0.035 -0.020 -0.393) 0.395 11.915 ( -0.029 -0.005 0.026) 0.040 11.915 ( 0.029 -0.005 0.026) 0.040 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.000 -6.723 -3.980) 7.813 0.525 ( 0.000 6.723 -3.980) 7.813 0.663 ( 0.000 -8.316 -6.726) 10.696 0.663 ( 0.000 8.316 -6.726) 10.696 0.787 ( 0.000 -7.312 -1.134) 7.400 0.787 ( 0.000 7.312 -1.134) 7.400 0.880 ( 0.000 -9.740 3.673) 10.409 0.880 ( 0.000 9.740 3.673) 10.409 0.962 ( 0.000 -5.864 1.846) 6.148 0.962 ( 0.000 5.864 1.846) 6.148 1.147 ( 0.000 -1.197 3.511) 3.709 1.147 ( 0.000 1.197 3.511) 3.709 1.174 ( 0.000 -2.594 2.297) 3.465 1.174 ( 0.000 2.594 2.297) 3.465 1.216 ( 0.000 -3.442 1.325) 3.688 1.216 ( 0.000 3.442 1.325) 3.688 1.304 ( 0.000 -1.273 2.043) 2.407 1.304 ( 0.000 1.273 2.043) 2.407 1.347 ( 0.000 -0.260 2.457) 2.471 1.347 ( 0.000 0.260 2.457) 2.471 1.384 ( 0.000 -1.174 0.888) 1.472 1.384 ( 0.000 1.174 0.888) 1.472 1.441 ( 0.000 -1.082 -0.271) 1.115 1.441 ( 0.000 1.082 -0.271) 1.115 1.472 ( 0.000 -2.442 4.045) 4.724 1.472 ( 0.000 2.442 4.045) 4.724 1.530 ( 0.000 -8.034 -1.210) 8.125 1.530 ( 0.000 8.034 -1.210) 8.125 1.560 ( 0.000 -6.262 0.207) 6.266 1.560 ( 0.000 6.262 0.207) 6.266 1.638 ( 0.000 -1.710 -0.828) 1.900 1.638 ( 0.000 1.710 -0.828) 1.900 1.709 ( 0.000 -0.399 0.297) 0.497 1.709 ( 0.000 0.399 0.297) 0.497 1.773 ( 0.000 -2.230 0.789) 2.366 1.773 ( 0.000 2.230 0.789) 2.366 1.829 ( 0.000 -1.095 1.694) 2.017 1.829 ( 0.000 1.095 1.694) 2.017 1.874 ( 0.000 -0.589 -0.835) 1.022 1.874 ( 0.000 0.589 -0.835) 1.022 1.934 ( 0.000 -3.163 -2.409) 3.975 1.934 ( 0.000 3.163 -2.409) 3.975 1.976 ( 0.000 -2.956 5.943) 6.638 1.976 ( 0.000 2.956 5.943) 6.638 1.995 ( 0.000 -0.806 4.398) 4.471 1.995 ( 0.000 0.806 4.398) 4.471 2.097 ( 0.000 -3.690 1.331) 3.923 2.097 ( 0.000 3.690 1.331) 3.923 2.159 ( 0.000 -1.937 -2.649) 3.282 2.159 ( 0.000 1.937 -2.649) 3.282 2.177 ( 0.000 -3.127 -1.868) 3.642 2.177 ( 0.000 3.127 -1.868) 3.642 2.194 ( 0.000 -2.095 -0.172) 2.102 2.194 ( 0.000 2.095 -0.172) 2.102 2.237 ( 0.000 -2.556 1.674) 3.055 2.237 ( 0.000 2.556 1.674) 3.055 2.310 ( 0.000 -0.287 0.646) 0.707 2.310 ( 0.000 0.287 0.646) 0.707 2.369 ( 0.000 -1.774 -2.586) 3.136 2.369 ( 0.000 1.774 -2.586) 3.136 2.407 ( 0.000 -3.267 1.138) 3.460 2.407 ( 0.000 3.267 1.138) 3.460 2.479 ( 0.000 -1.738 -1.138) 2.077 2.479 ( 0.000 1.738 -1.138) 2.077 2.488 ( 0.000 -0.960 0.957) 1.355 2.488 ( 0.000 0.960 0.957) 1.355 2.523 ( 0.000 -2.790 -0.288) 2.804 2.523 ( 0.000 2.790 -0.288) 2.804 2.578 ( 0.000 -0.592 1.452) 1.568 2.578 ( 0.000 0.592 1.452) 1.568 2.679 ( 0.000 -1.907 -3.887) 4.330 2.679 ( 0.000 1.907 -3.887) 4.330 2.708 ( 0.000 -2.733 -0.636) 2.806 2.708 ( 0.000 2.733 -0.636) 2.806 2.730 ( 0.000 -0.901 -1.113) 1.432 2.730 ( 0.000 0.901 -1.113) 1.432 2.822 ( 0.000 -0.785 0.602) 0.990 2.822 ( 0.000 0.785 0.602) 0.990 2.870 ( 0.000 -2.721 3.197) 4.198 2.870 ( 0.000 2.721 3.197) 4.198 2.877 ( 0.000 -0.501 -0.863) 0.998 2.877 ( 0.000 0.501 -0.863) 0.998 3.002 ( 0.000 -0.530 0.069) 0.534 3.002 ( 0.000 0.530 0.069) 0.534 3.075 ( 0.000 -1.393 0.426) 1.457 3.075 ( 0.000 1.393 0.426) 1.457 3.167 ( 0.000 -1.429 -0.403) 1.485 3.167 ( 0.000 1.429 -0.403) 1.485 3.277 ( 0.000 -0.034 -0.546) 0.548 3.277 ( 0.000 0.034 -0.546) 0.548 3.327 ( 0.000 -6.357 -0.622) 6.387 3.327 ( 0.000 6.357 -0.622) 6.387 3.438 ( 0.000 -3.207 -0.462) 3.240 3.438 ( 0.000 3.207 -0.462) 3.240 3.588 ( 0.000 -2.093 -6.937) 7.246 3.588 ( 0.000 2.093 -6.937) 7.246 3.761 ( 0.000 -1.901 0.262) 1.919 3.761 ( 0.000 1.901 0.262) 1.919 3.866 ( 0.000 -0.386 -1.936) 1.974 3.866 ( 0.000 0.386 -1.936) 1.974 3.896 ( 0.000 -3.323 -0.310) 3.337 3.896 ( 0.000 3.323 -0.310) 3.337 4.051 ( 0.000 -2.780 -4.210) 5.045 4.051 ( 0.000 2.780 -4.210) 5.045 4.138 ( 0.000 -1.164 -3.138) 3.347 4.138 ( 0.000 1.164 -3.138) 3.347 4.283 ( 0.000 -1.862 -1.693) 2.517 4.283 ( 0.000 1.862 -1.693) 2.517 4.361 ( 0.000 -1.761 6.155) 6.402 4.361 ( 0.000 1.761 6.155) 6.402 4.472 ( 0.000 -1.009 5.970) 6.055 4.472 ( 0.000 1.009 5.970) 6.055 4.628 ( 0.000 -2.424 6.367) 6.813 4.628 ( 0.000 2.424 6.367) 6.813 4.666 ( 0.000 -0.171 0.497) 0.526 4.666 ( 0.000 0.171 0.497) 0.526 4.888 ( 0.000 -0.674 -2.446) 2.537 4.888 ( 0.000 0.674 -2.446) 2.537 4.915 ( 0.000 -1.045 -3.225) 3.390 4.915 ( 0.000 1.045 -3.225) 3.390 4.975 ( 0.000 -0.698 -2.776) 2.863 4.975 ( 0.000 0.698 -2.776) 2.863 5.129 ( 0.000 -3.088 0.539) 3.135 5.129 ( 0.000 3.088 0.539) 3.135 5.215 ( 0.000 -2.304 3.014) 3.794 5.215 ( 0.000 2.304 3.014) 3.794 5.236 ( 0.000 -2.352 -1.160) 2.623 5.236 ( 0.000 2.352 -1.160) 2.623 5.373 ( 0.000 -7.167 0.902) 7.224 5.373 ( 0.000 7.167 0.902) 7.224 5.427 ( 0.000 -0.943 0.440) 1.040 5.427 ( 0.000 0.943 0.440) 1.040 5.510 ( 0.000 -6.525 -4.864) 8.138 5.510 ( 0.000 6.525 -4.864) 8.138 5.523 ( 0.000 -0.170 -0.654) 0.676 5.523 ( 0.000 0.170 -0.654) 0.676 5.566 ( 0.000 -0.011 -0.757) 0.757 5.566 ( 0.000 0.011 -0.757) 0.757 5.760 ( 0.000 -0.219 -1.615) 1.630 5.760 ( 0.000 0.219 -1.615) 1.630 5.867 ( 0.000 -5.017 3.285) 5.997 5.867 ( 0.000 5.017 3.285) 5.997 5.998 ( 0.000 -2.772 1.403) 3.107 5.998 ( 0.000 2.772 1.403) 3.107 6.123 ( 0.000 -0.097 -5.830) 5.831 6.123 ( 0.000 0.097 -5.830) 5.831 6.206 ( 0.000 -1.534 -3.496) 3.818 6.206 ( 0.000 1.534 -3.496) 3.818 6.339 ( 0.000 -4.512 -1.178) 4.664 6.339 ( 0.000 4.512 -1.178) 4.664 6.470 ( 0.000 -0.336 -9.600) 9.606 6.470 ( 0.000 0.336 -9.600) 9.606 6.683 ( 0.000 -4.818 -1.255) 4.978 6.683 ( 0.000 4.818 -1.255) 4.978 6.829 ( 0.000 -4.985 0.095) 4.986 6.829 ( 0.000 4.985 0.095) 4.986 7.085 ( 0.000 -0.291 11.027) 11.031 7.085 ( 0.000 0.291 11.027) 11.031 7.238 ( 0.000 -8.925 14.539) 17.059 7.238 ( 0.000 8.925 14.539) 17.059 7.463 ( 0.000 -1.617 -3.865) 4.190 7.463 ( 0.000 1.617 -3.865) 4.190 7.555 ( 0.000 -3.838 -1.678) 4.188 7.555 ( 0.000 3.838 -1.678) 4.188 11.167 ( 0.000 -0.059 -0.375) 0.379 11.167 ( 0.000 0.059 -0.375) 0.379 11.914 ( 0.000 -0.040 0.004) 0.041 11.914 ( 0.000 0.040 0.004) 0.041 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 0.318 -8.035 -0.279) 8.047 0.555 ( 0.318 8.035 -0.279) 8.047 0.698 ( 5.206 -3.334 -3.750) 7.230 0.698 ( 5.206 3.334 -3.750) 7.230 0.806 ( 1.945 -4.461 -1.109) 4.991 0.806 ( 1.945 4.461 -1.109) 4.991 0.830 ( -0.662 -6.518 0.950) 6.620 0.830 ( -0.662 6.518 0.950) 6.620 0.954 ( -3.067 -4.197 0.140) 5.200 0.954 ( -3.067 4.197 0.140) 5.200 1.076 ( -9.988 -1.930 -0.757) 10.201 1.076 ( -9.988 1.930 -0.757) 10.201 1.143 ( -3.317 -2.026 0.938) 3.998 1.143 ( -3.317 2.026 0.938) 3.998 1.207 ( 0.749 -0.797 0.410) 1.168 1.207 ( 0.749 0.797 0.410) 1.168 1.250 ( -4.077 -1.834 3.497) 5.676 1.250 ( -4.077 1.834 3.497) 5.676 1.294 ( -2.917 -1.169 1.438) 3.455 1.294 ( -2.917 1.169 1.438) 3.455 1.342 ( -1.504 -1.451 -1.784) 2.748 1.342 ( -1.504 1.451 -1.784) 2.748 1.408 ( -1.266 -4.470 1.280) 4.819 1.408 ( -1.266 4.470 1.280) 4.819 1.489 ( -0.770 -5.108 3.166) 6.059 1.489 ( -0.770 5.108 3.166) 6.059 1.553 ( -1.734 -4.539 2.178) 5.325 1.553 ( -1.734 4.539 2.178) 5.325 1.593 ( 3.876 -6.213 1.551) 7.485 1.593 ( 3.876 6.213 1.551) 7.485 1.662 ( -2.765 -0.519 2.452) 3.732 1.662 ( -2.765 0.519 2.452) 3.732 1.690 ( 3.145 -2.181 -0.705) 3.892 1.690 ( 3.145 2.181 -0.705) 3.892 1.737 ( 3.835 -3.038 3.647) 6.102 1.737 ( 3.835 3.038 3.647) 6.102 1.845 ( -3.419 -0.411 2.073) 4.019 1.845 ( -3.419 0.411 2.073) 4.019 1.882 ( 1.235 -3.207 -1.545) 3.767 1.882 ( 1.235 3.207 -1.545) 3.767 1.917 ( -0.236 -2.334 -1.234) 2.651 1.917 ( -0.236 2.334 -1.234) 2.651 1.982 ( 0.340 -1.589 3.503) 3.862 1.982 ( 0.340 1.589 3.503) 3.862 2.002 ( 2.026 -1.721 3.522) 4.413 2.002 ( 2.026 1.721 3.522) 4.413 2.116 ( -2.120 -0.673 2.297) 3.197 2.116 ( -2.120 0.673 2.297) 3.197 2.141 ( 0.680 -1.812 0.616) 2.031 2.141 ( 0.680 1.812 0.616) 2.031 2.174 ( -1.196 -2.305 -1.664) 3.084 2.174 ( -1.196 2.305 -1.664) 3.084 2.230 ( 0.391 -0.370 -0.630) 0.829 2.230 ( 0.391 0.370 -0.630) 0.829 2.284 ( 2.550 -3.705 0.770) 4.563 2.284 ( 2.550 3.705 0.770) 4.563 2.308 ( -0.286 -1.319 0.903) 1.624 2.308 ( -0.286 1.319 0.903) 1.624 2.367 ( 1.041 -2.674 -0.788) 2.975 2.367 ( 1.041 2.674 -0.788) 2.975 2.412 ( 0.044 -2.681 -0.952) 2.846 2.412 ( 0.044 2.681 -0.952) 2.846 2.458 ( -0.437 -2.180 0.665) 2.321 2.458 ( -0.437 2.180 0.665) 2.321 2.507 ( 1.352 -0.931 -1.831) 2.459 2.507 ( 1.352 0.931 -1.831) 2.459 2.542 ( 2.630 -1.649 0.064) 3.105 2.542 ( 2.630 1.649 0.064) 3.105 2.591 ( 0.618 -2.266 -0.335) 2.372 2.591 ( 0.618 2.266 -0.335) 2.372 2.658 ( 2.114 -2.395 0.493) 3.232 2.658 ( 2.114 2.395 0.493) 3.232 2.690 ( -0.568 -3.729 -4.602) 5.950 2.690 ( -0.568 3.729 -4.602) 5.950 2.730 ( -0.376 -1.547 0.071) 1.593 2.730 ( -0.376 1.547 0.071) 1.593 2.792 ( -2.598 -3.160 0.901) 4.189 2.792 ( -2.598 3.160 0.901) 4.189 2.847 ( -2.035 -2.009 -1.182) 3.094 2.847 ( -2.035 2.009 -1.182) 3.094 2.958 ( 4.101 -1.455 -1.266) 4.532 2.958 ( 4.101 1.455 -1.266) 4.532 3.015 ( -1.472 -2.166 1.334) 2.939 3.015 ( -1.472 2.166 1.334) 2.939 3.103 ( -1.010 -4.712 0.834) 4.890 3.103 ( -1.010 4.712 0.834) 4.890 3.145 ( 1.917 -2.237 1.986) 3.553 3.145 ( 1.917 2.237 1.986) 3.553 3.209 ( -4.938 -1.718 -0.905) 5.306 3.209 ( -4.938 1.718 -0.905) 5.306 3.346 ( 3.441 -1.712 -1.517) 4.131 3.346 ( 3.441 1.712 -1.517) 4.131 3.505 ( 4.719 -4.853 -0.194) 6.772 3.505 ( 4.719 4.853 -0.194) 6.772 3.562 ( -2.656 -4.369 -8.178) 9.644 3.562 ( -2.656 4.369 -8.178) 9.644 3.725 ( -2.305 -2.785 0.230) 3.622 3.725 ( -2.305 2.785 0.230) 3.622 3.874 ( 0.270 -0.296 -0.442) 0.596 3.874 ( 0.270 0.296 -0.442) 0.596 3.997 ( 7.327 -3.034 0.382) 7.939 3.997 ( 7.327 3.034 0.382) 7.939 4.082 ( 2.491 -2.837 -4.032) 5.524 4.082 ( 2.491 2.837 -4.032) 5.524 4.144 ( 0.799 -1.552 -2.844) 3.337 4.144 ( 0.799 1.552 -2.844) 3.337 4.277 ( -0.871 -1.674 -2.670) 3.269 4.277 ( -0.871 1.674 -2.670) 3.269 4.343 ( -1.566 -1.535 6.576) 6.932 4.343 ( -1.566 1.535 6.576) 6.932 4.494 ( 2.308 -2.064 4.895) 5.792 4.494 ( 2.308 2.064 4.895) 5.792 4.609 ( -1.134 -1.583 2.044) 2.823 4.609 ( -1.134 1.583 2.044) 2.823 4.679 ( -0.161 -1.959 3.967) 4.427 4.679 ( -0.161 1.959 3.967) 4.427 4.906 ( 1.205 -0.603 -1.149) 1.771 4.906 ( 1.205 0.603 -1.149) 1.771 4.921 ( 0.982 -2.288 -2.534) 3.553 4.921 ( 0.982 2.288 -2.534) 3.553 4.974 ( 0.497 -1.638 -1.877) 2.540 4.974 ( 0.497 1.638 -1.877) 2.540 5.101 ( -2.176 -0.869 -0.224) 2.354 5.101 ( -2.176 0.869 -0.224) 2.354 5.172 ( -3.818 -3.636 -2.151) 5.694 5.172 ( -3.818 3.636 -2.151) 5.694 5.197 ( -2.223 -1.348 2.402) 3.539 5.197 ( -2.223 1.348 2.402) 3.539 5.318 ( -3.485 -2.442 0.045) 4.256 5.318 ( -3.485 2.442 0.045) 4.256 5.460 ( 3.229 -1.905 -0.139) 3.751 5.460 ( 3.229 1.905 -0.139) 3.751 5.522 ( 0.046 -0.242 -0.690) 0.733 5.522 ( 0.046 0.242 -0.690) 0.733 5.561 ( 0.045 -0.503 -1.306) 1.401 5.561 ( 0.045 0.503 -1.306) 1.401 5.603 ( 4.855 -2.869 -1.293) 5.786 5.603 ( 4.855 2.869 -1.293) 5.786 5.760 ( -0.147 -0.166 -1.072) 1.095 5.760 ( -0.147 0.166 -1.072) 1.095 5.824 ( -3.915 -4.087 3.773) 6.802 5.824 ( -3.915 4.087 3.773) 6.802 6.018 ( 2.002 -3.398 -0.795) 4.024 6.018 ( 2.002 3.398 -0.795) 4.024 6.076 ( -2.271 -3.117 -3.973) 5.537 6.076 ( -2.271 3.117 -3.973) 5.537 6.241 ( 0.591 -1.410 -5.523) 5.731 6.241 ( 0.591 1.410 -5.523) 5.731 6.349 ( 1.269 -1.709 -0.020) 2.129 6.349 ( 1.269 1.709 -0.020) 2.129 6.531 ( 5.016 -2.202 -8.888) 10.441 6.531 ( 5.016 2.202 -8.888) 10.441 6.653 ( -2.702 -4.264 -1.684) 5.321 6.653 ( -2.702 4.264 -1.684) 5.321 6.795 ( -2.703 -3.975 -0.607) 4.845 6.795 ( -2.703 3.975 -0.607) 4.845 7.111 ( 2.263 -3.302 10.956) 11.665 7.111 ( 2.263 3.302 10.956) 11.665 7.220 ( -1.754 -7.919 13.510) 15.757 7.220 ( -1.754 7.919 13.510) 15.757 7.464 ( 0.108 -1.337 -3.285) 3.549 7.464 ( 0.108 1.337 -3.285) 3.549 7.546 ( -0.804 -2.958 -2.352) 3.864 7.546 ( -0.804 2.958 -2.352) 3.864 11.167 ( -0.027 -0.038 -0.389) 0.391 11.167 ( -0.027 0.038 -0.389) 0.391 11.915 ( 0.006 -0.025 0.010) 0.028 11.915 ( 0.006 0.025 0.010) 0.028 ======================= Grid point 39 (18/27) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 0.000 2.647) 2.647 0.560 ( 0.000 0.000 2.647) 2.647 0.765 ( -0.000 -0.000 0.131) 0.131 0.765 ( 0.000 0.000 0.131) 0.131 0.836 ( 0.000 0.000 -0.209) 0.209 0.836 ( 0.000 0.000 -0.209) 0.209 0.852 ( 0.000 0.000 -1.236) 1.236 0.852 ( 0.000 0.000 -1.236) 1.236 0.926 ( 0.000 0.000 -1.426) 1.426 0.926 ( 0.000 0.000 -1.426) 1.426 0.980 ( 0.000 -0.000 -6.605) 6.605 0.980 ( -0.000 0.000 -6.605) 6.605 0.998 ( -0.000 -0.000 0.678) 0.678 0.998 ( 0.000 0.000 0.678) 0.678 1.178 ( 0.000 0.000 -1.556) 1.556 1.178 ( 0.000 0.000 -1.556) 1.556 1.252 ( 0.000 -0.000 3.257) 3.257 1.252 ( 0.000 0.000 3.257) 3.257 1.256 ( -0.000 -0.000 2.870) 2.870 1.256 ( -0.000 0.000 2.870) 2.870 1.366 ( 0.000 0.000 2.443) 2.443 1.366 ( 0.000 0.000 2.443) 2.443 1.381 ( 0.000 0.000 2.200) 2.200 1.381 ( 0.000 0.000 2.200) 2.200 1.467 ( 0.000 0.000 0.026) 0.026 1.467 ( 0.000 0.000 0.026) 0.026 1.519 ( -0.000 0.000 4.116) 4.116 1.519 ( 0.000 0.000 4.116) 4.116 1.623 ( 0.000 -0.000 -0.929) 0.929 1.623 ( 0.000 0.000 -0.929) 0.929 1.624 ( -0.000 -0.000 1.644) 1.644 1.624 ( -0.000 0.000 1.644) 1.644 1.767 ( -0.000 0.000 0.573) 0.573 1.767 ( 0.000 0.000 0.573) 0.573 1.774 ( 0.000 -0.000 -1.904) 1.904 1.774 ( 0.000 0.000 -1.904) 1.904 1.854 ( 0.000 0.000 3.876) 3.876 1.854 ( -0.000 0.000 3.876) 3.876 1.863 ( 0.000 -0.000 1.472) 1.472 1.863 ( 0.000 -0.000 1.472) 1.472 1.940 ( 0.000 -0.000 4.544) 4.544 1.940 ( 0.000 0.000 4.544) 4.544 1.972 ( -0.000 -0.000 3.304) 3.304 1.972 ( -0.000 0.000 3.304) 3.304 2.033 ( 0.000 0.000 0.646) 0.646 2.033 ( 0.000 0.000 0.646) 0.646 2.110 ( 0.000 -0.000 2.324) 2.324 2.110 ( -0.000 0.000 2.324) 2.324 2.118 ( -0.000 -0.000 1.643) 1.643 2.118 ( 0.000 0.000 1.643) 1.643 2.157 ( 0.000 -0.000 2.653) 2.653 2.157 ( 0.000 0.000 2.653) 2.653 2.188 ( 0.000 0.000 -2.492) 2.492 2.188 ( 0.000 0.000 -2.492) 2.492 2.288 ( 0.000 0.000 1.338) 1.338 2.288 ( 0.000 0.000 1.338) 1.338 2.322 ( 0.000 0.000 -0.489) 0.489 2.322 ( 0.000 0.000 -0.489) 0.489 2.381 ( 0.000 -0.000 1.445) 1.445 2.381 ( 0.000 0.000 1.445) 1.445 2.391 ( -0.000 -0.000 0.171) 0.171 2.391 ( 0.000 0.000 0.171) 0.171 2.487 ( 0.000 -0.000 -1.523) 1.523 2.487 ( 0.000 0.000 -1.523) 1.523 2.532 ( 0.000 0.000 -4.645) 4.645 2.532 ( 0.000 0.000 -4.645) 4.645 2.599 ( 0.000 0.000 2.660) 2.660 2.599 ( 0.000 0.000 2.660) 2.660 2.644 ( 0.000 -0.000 -4.933) 4.933 2.644 ( 0.000 0.000 -4.933) 4.933 2.649 ( -0.000 -0.000 1.179) 1.179 2.649 ( 0.000 0.000 1.179) 1.179 2.710 ( -0.000 -0.000 -0.297) 0.297 2.710 ( -0.000 0.000 -0.297) 0.297 2.712 ( 0.000 -0.000 -4.338) 4.338 2.712 ( 0.000 0.000 -4.338) 4.338 2.772 ( 0.000 0.000 0.502) 0.502 2.772 ( 0.000 0.000 0.502) 0.502 2.859 ( 0.000 -0.000 -1.612) 1.612 2.859 ( 0.000 0.000 -1.612) 1.612 2.870 ( -0.000 -0.000 1.268) 1.268 2.870 ( -0.000 0.000 1.268) 1.268 3.017 ( 0.000 0.000 -1.497) 1.497 3.017 ( 0.000 0.000 -1.497) 1.497 3.103 ( 0.000 0.000 4.037) 4.037 3.103 ( 0.000 0.000 4.037) 4.037 3.144 ( 0.000 0.000 0.042) 0.042 3.144 ( -0.000 0.000 0.042) 0.042 3.201 ( 0.000 0.000 0.984) 0.984 3.201 ( 0.000 0.000 0.984) 0.984 3.404 ( -0.000 0.000 -4.062) 4.062 3.404 ( 0.000 0.000 -4.062) 4.062 3.512 ( 0.000 0.000 -8.109) 8.109 3.512 ( 0.000 0.000 -8.109) 8.109 3.566 ( 0.000 0.000 0.810) 0.810 3.566 ( 0.000 0.000 0.810) 0.810 3.694 ( 0.000 0.000 -0.420) 0.420 3.694 ( 0.000 0.000 -0.420) 0.420 3.878 ( 0.000 0.000 1.709) 1.709 3.878 ( 0.000 0.000 1.709) 1.709 4.088 ( 0.000 0.000 0.295) 0.295 4.088 ( 0.000 0.000 0.295) 0.295 4.109 ( 0.000 0.000 -4.458) 4.458 4.109 ( 0.000 0.000 -4.458) 4.458 4.167 ( 0.000 0.000 -0.258) 0.258 4.167 ( 0.000 0.000 -0.258) 0.258 4.252 ( 0.000 0.000 -5.131) 5.131 4.252 ( 0.000 0.000 -5.131) 5.131 4.325 ( 0.000 0.000 5.719) 5.719 4.325 ( 0.000 0.000 5.719) 5.719 4.538 ( -0.000 -0.000 6.932) 6.932 4.538 ( 0.000 0.000 6.932) 6.932 4.587 ( 0.000 0.000 -0.940) 0.940 4.587 ( 0.000 0.000 -0.940) 0.940 4.664 ( -0.000 0.000 3.770) 3.770 4.664 ( 0.000 0.000 3.770) 3.770 4.916 ( 0.000 0.000 -0.626) 0.626 4.916 ( 0.000 0.000 -0.626) 0.626 4.959 ( 0.000 -0.000 1.181) 1.181 4.959 ( 0.000 -0.000 1.181) 1.181 4.971 ( 0.000 0.000 -1.014) 1.014 4.971 ( -0.000 0.000 -1.014) 1.014 5.094 ( -0.000 0.000 0.980) 0.980 5.094 ( -0.000 0.000 0.980) 0.980 5.111 ( 0.000 0.000 -7.200) 7.200 5.111 ( 0.000 0.000 -7.200) 7.200 5.159 ( 0.000 -0.000 -0.027) 0.027 5.159 ( 0.000 0.000 -0.027) 0.027 5.285 ( 0.000 0.000 2.451) 2.451 5.285 ( 0.000 0.000 2.451) 2.451 5.496 ( 0.000 0.000 -1.836) 1.836 5.496 ( 0.000 0.000 -1.836) 1.836 5.522 ( 0.000 0.000 -0.439) 0.439 5.522 ( 0.000 0.000 -0.439) 0.439 5.561 ( 0.000 0.000 -1.827) 1.827 5.561 ( 0.000 0.000 -1.827) 1.827 5.686 ( 0.000 -0.000 3.140) 3.140 5.686 ( 0.000 0.000 3.140) 3.140 5.729 ( 0.000 -0.000 3.467) 3.467 5.729 ( 0.000 0.000 3.467) 3.467 5.771 ( -0.000 0.000 -1.639) 1.639 5.771 ( -0.000 0.000 -1.639) 1.639 6.036 ( 0.000 0.000 -5.325) 5.325 6.036 ( 0.000 0.000 -5.325) 5.325 6.075 ( -0.000 0.000 -0.518) 0.518 6.075 ( 0.000 0.000 -0.518) 0.518 6.218 ( 0.000 0.000 -6.168) 6.168 6.218 ( 0.000 0.000 -6.168) 6.168 6.384 ( 0.000 0.000 1.784) 1.784 6.384 ( 0.000 0.000 1.784) 1.784 6.593 ( 0.000 0.000 -1.458) 1.458 6.593 ( 0.000 0.000 -1.458) 1.458 6.616 ( 0.000 -0.000 -9.590) 9.590 6.616 ( 0.000 -0.000 -9.590) 9.590 6.757 ( 0.000 0.000 -1.226) 1.226 6.757 ( 0.000 0.000 -1.226) 1.226 7.153 ( 0.000 0.000 11.401) 11.401 7.153 ( -0.000 0.000 11.401) 11.401 7.183 ( 0.000 -0.000 12.060) 12.060 7.183 ( 0.000 0.000 12.060) 12.060 7.466 ( 0.000 0.000 -2.410) 2.410 7.466 ( 0.000 0.000 -2.410) 2.410 7.535 ( 0.000 0.000 -3.256) 3.256 7.535 ( 0.000 0.000 -3.256) 3.256 11.167 ( 0.000 0.000 -0.402) 0.402 11.167 ( 0.000 0.000 -0.402) 0.402 11.915 ( 0.000 0.000 0.016) 0.016 11.915 ( 0.000 0.000 0.016) 0.016 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 -0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.778 ( 0.000 0.000 -0.000) 0.000 0.812 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 1.030 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 -0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 -0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 -0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 -0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 -0.000) 0.000 1.904 ( 0.000 0.000 -0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 -0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 -0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 -0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 -0.000) 0.000 2.596 ( 0.000 0.000 -0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 -0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 -0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 -0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.501 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 4.036 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.512 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.640 ( 0.000 0.000 0.000) 0.000 4.675 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.035 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.175 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.325 ( 0.000 0.000 0.000) 0.000 5.343 ( 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 5.469 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.525 ( 0.000 0.000 0.000) 0.000 5.535 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.949 ( 0.000 0.000 0.000) 0.000 6.003 ( 0.000 0.000 -0.000) 0.000 6.004 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.170 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.238 ( 0.000 0.000 0.000) 0.000 6.258 ( 0.000 0.000 0.000) 0.000 6.291 ( 0.000 0.000 0.000) 0.000 6.418 ( 0.000 0.000 0.000) 0.000 6.452 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.538 ( 0.000 0.000 0.000) 0.000 6.733 ( 0.000 0.000 0.000) 0.000 6.925 ( 0.000 0.000 0.000) 0.000 7.288 ( 0.000 0.000 0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 7.301 ( 0.000 0.000 -0.000) 0.000 7.308 ( 0.000 0.000 0.000) 0.000 7.359 ( 0.000 0.000 -0.000) 0.000 7.412 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 7.766 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.171 ( 0.000 0.000 0.000) 0.000 11.912 ( 0.000 0.000 0.000) 0.000 11.919 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 9.639 0.000 0.000) 9.639 0.613 ( -5.681 0.000 0.000) 5.681 0.668 ( -1.864 0.000 0.000) 1.864 0.759 ( 1.386 0.000 0.000) 1.386 0.772 ( -1.257 0.000 -0.000) 1.257 0.798 ( -4.100 0.000 0.000) 4.100 0.826 ( 5.428 0.000 0.000) 5.428 0.889 ( -6.062 0.000 0.000) 6.062 0.913 ( 5.674 0.000 0.000) 5.674 0.966 ( 0.769 0.000 0.000) 0.769 0.987 ( 4.428 0.000 0.000) 4.428 1.010 ( -5.081 0.000 0.000) 5.081 1.045 ( -7.275 0.000 0.000) 7.275 1.057 ( -3.616 0.000 0.000) 3.616 1.091 ( -3.232 0.000 0.000) 3.232 1.192 ( -4.389 0.000 0.000) 4.389 1.245 ( 6.134 0.000 0.000) 6.134 1.272 ( -5.987 0.000 0.000) 5.987 1.309 ( -6.348 0.000 0.000) 6.348 1.354 ( -0.516 0.000 0.000) 0.516 1.361 ( -3.024 0.000 -0.000) 3.024 1.410 ( -3.958 0.000 0.000) 3.958 1.424 ( 3.373 0.000 0.000) 3.373 1.480 ( 8.146 0.000 0.000) 8.146 1.486 ( -0.142 0.000 0.000) 0.142 1.499 ( -6.271 0.000 0.000) 6.271 1.508 ( -3.613 0.000 -0.000) 3.613 1.557 ( -0.440 0.000 0.000) 0.440 1.662 ( 3.762 0.000 0.000) 3.762 1.678 ( 1.456 0.000 0.000) 1.456 1.689 ( 4.688 0.000 0.000) 4.688 1.726 ( 3.278 0.000 0.000) 3.278 1.778 ( -1.908 0.000 0.000) 1.908 1.779 ( -4.091 0.000 -0.000) 4.091 1.784 ( 3.454 0.000 0.000) 3.454 1.810 ( 2.097 0.000 0.000) 2.097 1.821 ( 3.939 0.000 -0.000) 3.939 1.859 ( -2.244 0.000 0.000) 2.244 1.880 ( 4.150 0.000 0.000) 4.150 1.952 ( 4.127 0.000 -0.000) 4.127 1.956 ( 5.480 0.000 0.000) 5.480 1.966 ( -1.252 0.000 0.000) 1.252 1.992 ( -8.637 0.000 0.000) 8.637 2.013 ( 7.424 0.000 0.000) 7.424 2.017 ( 7.672 0.000 -0.000) 7.672 2.050 ( 1.062 0.000 0.000) 1.062 2.083 ( -1.307 0.000 0.000) 1.307 2.114 ( -1.909 0.000 -0.000) 1.909 2.118 ( 0.989 0.000 0.000) 0.989 2.139 ( -1.370 0.000 0.000) 1.370 2.171 ( 1.203 0.000 -0.000) 1.203 2.180 ( -0.373 0.000 0.000) 0.373 2.186 ( 0.032 0.000 0.000) 0.032 2.218 ( 3.284 0.000 0.000) 3.284 2.233 ( -5.607 0.000 0.000) 5.607 2.300 ( 1.159 0.000 0.000) 1.159 2.313 ( -4.360 0.000 0.000) 4.360 2.321 ( -0.582 0.000 0.000) 0.582 2.326 ( -3.140 0.000 0.000) 3.140 2.332 ( -1.923 0.000 0.000) 1.923 2.379 ( -6.109 0.000 0.000) 6.109 2.433 ( -1.150 0.000 0.000) 1.150 2.449 ( -4.243 0.000 0.000) 4.243 2.469 ( -2.910 0.000 0.000) 2.910 2.526 ( -5.540 0.000 0.000) 5.540 2.554 ( -4.402 0.000 -0.000) 4.402 2.596 ( 2.205 0.000 0.000) 2.205 2.604 ( 0.067 0.000 0.000) 0.067 2.614 ( 2.697 0.000 0.000) 2.697 2.623 ( -2.550 0.000 0.000) 2.550 2.643 ( -2.209 0.000 0.000) 2.209 2.661 ( -3.653 0.000 0.000) 3.653 2.689 ( -0.235 0.000 0.000) 0.235 2.699 ( -0.719 0.000 0.000) 0.719 2.719 ( 1.241 0.000 0.000) 1.241 2.795 ( -5.290 0.000 0.000) 5.290 2.814 ( 1.567 0.000 0.000) 1.567 2.824 ( 7.526 0.000 0.000) 7.526 2.839 ( -2.616 0.000 0.000) 2.616 2.887 ( 3.441 0.000 -0.000) 3.441 2.900 ( 6.652 0.000 0.000) 6.652 2.904 ( -1.123 0.000 -0.000) 1.123 2.971 ( 0.742 0.000 0.000) 0.742 3.004 ( 2.612 0.000 0.000) 2.612 3.049 ( 1.079 0.000 -0.000) 1.079 3.069 ( -0.520 0.000 0.000) 0.520 3.079 ( 0.949 0.000 0.000) 0.949 3.232 ( 0.591 0.000 0.000) 0.591 3.249 ( 5.188 0.000 0.000) 5.188 3.265 ( 2.797 0.000 0.000) 2.797 3.272 ( 7.570 0.000 0.000) 7.570 3.306 ( -5.626 0.000 0.000) 5.626 3.308 ( 0.939 0.000 0.000) 0.939 3.397 ( 10.777 0.000 0.000) 10.777 3.546 ( -2.347 0.000 0.000) 2.347 3.590 ( 5.026 0.000 0.000) 5.026 3.715 ( -3.053 0.000 0.000) 3.053 3.728 ( 4.743 0.000 0.000) 4.743 3.814 ( 3.611 0.000 0.000) 3.611 3.829 ( 1.402 0.000 0.000) 1.402 3.890 ( -0.307 0.000 0.000) 0.307 3.933 ( -4.264 0.000 0.000) 4.264 3.948 ( 1.923 0.000 0.000) 1.923 4.036 ( -1.478 0.000 0.000) 1.478 4.089 ( 4.505 0.000 0.000) 4.505 4.203 ( 0.780 0.000 0.000) 0.780 4.305 ( -1.252 0.000 0.000) 1.252 4.325 ( -0.529 0.000 0.000) 0.529 4.449 ( -0.601 0.000 0.000) 0.601 4.473 ( -0.174 0.000 0.000) 0.174 4.496 ( -6.150 0.000 0.000) 6.150 4.498 ( -1.758 0.000 0.000) 1.758 4.581 ( -0.053 0.000 0.000) 0.053 4.609 ( 6.234 0.000 -0.000) 6.234 4.618 ( -4.193 0.000 0.000) 4.193 4.822 ( 7.618 0.000 0.000) 7.618 4.854 ( -4.934 0.000 0.000) 4.934 4.884 ( -0.041 0.000 0.000) 0.041 4.893 ( -0.150 0.000 0.000) 0.150 4.949 ( 2.133 0.000 0.000) 2.133 4.969 ( 0.923 0.000 -0.000) 0.923 4.985 ( 1.528 0.000 0.000) 1.528 5.032 ( -5.385 0.000 -0.000) 5.385 5.062 ( 2.670 0.000 0.000) 2.670 5.084 ( -2.410 0.000 0.000) 2.410 5.161 ( -3.582 0.000 -0.000) 3.582 5.181 ( -6.742 0.000 0.000) 6.742 5.298 ( -7.779 0.000 0.000) 7.779 5.350 ( 5.083 0.000 0.000) 5.083 5.397 ( 5.000 0.000 0.000) 5.000 5.400 ( 4.570 0.000 0.000) 4.570 5.456 ( -0.912 0.000 0.000) 0.912 5.510 ( -0.295 0.000 0.000) 0.295 5.520 ( -0.494 0.000 0.000) 0.494 5.534 ( -0.096 0.000 0.000) 0.096 5.538 ( -0.195 0.000 0.000) 0.195 5.592 ( 0.320 0.000 0.000) 0.320 5.650 ( 8.593 0.000 0.000) 8.593 5.738 ( 0.073 0.000 0.000) 0.073 5.748 ( -0.001 0.000 0.000) 0.001 5.852 ( -6.850 0.000 0.000) 6.850 5.906 ( 2.707 0.000 0.000) 2.707 6.011 ( -0.725 0.000 -0.000) 0.725 6.035 ( 3.417 0.000 -0.000) 3.417 6.090 ( -10.092 0.000 0.000) 10.092 6.116 ( 1.951 0.000 0.000) 1.951 6.146 ( -2.044 0.000 0.000) 2.044 6.223 ( -1.217 0.000 0.000) 1.217 6.285 ( 2.395 0.000 0.000) 2.395 6.401 ( 9.075 0.000 -0.000) 9.075 6.433 ( -3.229 0.000 0.000) 3.229 6.457 ( 0.962 0.000 0.000) 0.962 6.525 ( -1.352 0.000 0.000) 1.352 6.558 ( 9.005 0.000 0.000) 9.005 6.694 ( -3.930 0.000 0.000) 3.930 6.870 ( -5.249 0.000 0.000) 5.249 7.272 ( -0.953 0.000 0.000) 0.953 7.280 ( -0.706 0.000 0.000) 0.706 7.293 ( 0.300 0.000 -0.000) 0.300 7.344 ( -1.388 0.000 -0.000) 1.388 7.361 ( 3.440 0.000 0.000) 3.440 7.456 ( 3.952 0.000 -0.000) 3.952 7.527 ( -3.521 0.000 0.000) 3.521 7.693 ( -6.316 0.000 0.000) 6.316 11.157 ( 0.116 0.000 0.000) 0.116 11.168 ( -0.280 0.000 0.000) 0.280 11.913 ( 0.094 0.000 0.000) 0.094 11.918 ( -0.097 0.000 0.000) 0.097 ======================= Grid point 54 (21/27) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -2.011 0.000 0.000) 2.011 0.531 ( 2.011 0.000 0.000) 2.011 0.676 ( -3.547 0.000 0.000) 3.547 0.676 ( 3.547 0.000 0.000) 3.547 0.843 ( -6.435 0.000 0.000) 6.435 0.843 ( 6.435 0.000 0.000) 6.435 0.881 ( -8.832 0.000 0.000) 8.832 0.881 ( 8.832 0.000 0.000) 8.832 0.899 ( -2.184 0.000 0.000) 2.184 0.899 ( 2.184 0.000 -0.000) 2.184 0.986 ( -2.426 0.000 0.000) 2.426 0.986 ( 2.426 0.000 -0.000) 2.426 1.005 ( -3.215 0.000 -0.000) 3.215 1.005 ( 3.215 0.000 0.000) 3.215 1.116 ( -7.972 0.000 0.000) 7.972 1.116 ( 7.972 0.000 0.000) 7.972 1.187 ( -5.223 0.000 0.000) 5.223 1.187 ( 5.223 0.000 -0.000) 5.223 1.342 ( -1.398 0.000 0.000) 1.398 1.342 ( 1.398 0.000 0.000) 1.398 1.385 ( -6.464 0.000 -0.000) 6.464 1.385 ( 6.464 0.000 0.000) 6.464 1.390 ( -3.976 0.000 -0.000) 3.976 1.390 ( 3.976 0.000 0.000) 3.976 1.490 ( -3.042 0.000 0.000) 3.042 1.490 ( 3.042 0.000 0.000) 3.042 1.600 ( -10.487 0.000 0.000) 10.487 1.600 ( 10.487 0.000 -0.000) 10.487 1.647 ( -5.402 0.000 0.000) 5.402 1.647 ( 5.402 0.000 0.000) 5.402 1.755 ( -2.059 0.000 0.000) 2.059 1.755 ( 2.059 0.000 0.000) 2.059 1.762 ( -0.722 0.000 0.000) 0.722 1.762 ( 0.722 0.000 -0.000) 0.722 1.826 ( -1.484 0.000 0.000) 1.484 1.826 ( 1.484 0.000 0.000) 1.484 1.829 ( -0.591 0.000 -0.000) 0.591 1.829 ( 0.591 0.000 -0.000) 0.591 1.942 ( -0.093 0.000 0.000) 0.093 1.942 ( 0.093 0.000 -0.000) 0.093 1.947 ( -3.433 0.000 -0.000) 3.433 1.947 ( 3.433 0.000 0.000) 3.433 2.061 ( -4.079 0.000 0.000) 4.079 2.061 ( 4.079 0.000 -0.000) 4.079 2.081 ( -1.494 0.000 -0.000) 1.494 2.081 ( 1.494 0.000 0.000) 1.494 2.092 ( -3.901 0.000 0.000) 3.901 2.092 ( 3.901 0.000 0.000) 3.901 2.117 ( -0.237 0.000 0.000) 0.237 2.117 ( 0.237 0.000 0.000) 0.237 2.240 ( -6.548 0.000 -0.000) 6.548 2.240 ( 6.548 0.000 0.000) 6.548 2.247 ( -4.227 0.000 0.000) 4.227 2.247 ( 4.227 0.000 0.000) 4.227 2.264 ( -1.396 0.000 -0.000) 1.396 2.264 ( 1.396 0.000 0.000) 1.396 2.284 ( -6.617 0.000 0.000) 6.617 2.284 ( 6.617 0.000 0.000) 6.617 2.313 ( -6.425 0.000 -0.000) 6.425 2.313 ( 6.425 0.000 0.000) 6.425 2.318 ( -10.902 0.000 0.000) 10.902 2.318 ( 10.902 0.000 -0.000) 10.902 2.348 ( -3.137 0.000 0.000) 3.137 2.348 ( 3.137 0.000 -0.000) 3.137 2.498 ( -2.752 0.000 0.000) 2.752 2.498 ( 2.752 0.000 -0.000) 2.752 2.586 ( -1.087 0.000 0.000) 1.087 2.586 ( 1.087 0.000 0.000) 1.087 2.603 ( -0.184 0.000 -0.000) 0.184 2.603 ( 0.184 0.000 0.000) 0.184 2.647 ( -0.435 0.000 0.000) 0.435 2.647 ( 0.435 0.000 0.000) 0.435 2.713 ( -2.724 0.000 -0.000) 2.724 2.713 ( 2.724 0.000 0.000) 2.724 2.719 ( -1.531 0.000 0.000) 1.531 2.719 ( 1.531 0.000 0.000) 1.531 2.807 ( -0.246 0.000 -0.000) 0.246 2.807 ( 0.246 0.000 0.000) 0.246 2.883 ( -1.118 0.000 0.000) 1.118 2.883 ( 1.118 0.000 0.000) 1.118 2.981 ( -4.083 0.000 0.000) 4.083 2.981 ( 4.083 0.000 0.000) 4.083 3.035 ( -2.957 0.000 0.000) 2.957 3.035 ( 2.957 0.000 0.000) 2.957 3.059 ( -2.774 0.000 -0.000) 2.774 3.059 ( 2.774 0.000 0.000) 2.774 3.137 ( -9.865 0.000 -0.000) 9.865 3.137 ( 9.865 0.000 0.000) 9.865 3.270 ( -1.913 0.000 0.000) 1.913 3.270 ( 1.913 0.000 0.000) 1.913 3.314 ( -1.288 0.000 0.000) 1.288 3.314 ( 1.288 0.000 0.000) 1.288 3.437 ( -7.487 0.000 0.000) 7.487 3.437 ( 7.487 0.000 0.000) 7.487 3.593 ( -8.063 0.000 0.000) 8.063 3.593 ( 8.063 0.000 0.000) 8.063 3.739 ( -5.690 0.000 0.000) 5.690 3.739 ( 5.690 0.000 0.000) 5.690 3.855 ( -0.204 0.000 0.000) 0.204 3.855 ( 0.204 0.000 0.000) 0.204 3.877 ( -0.538 0.000 0.000) 0.538 3.877 ( 0.538 0.000 0.000) 0.538 3.995 ( -2.408 0.000 0.000) 2.408 3.995 ( 2.408 0.000 -0.000) 2.408 4.184 ( -3.880 0.000 -0.000) 3.880 4.184 ( 3.880 0.000 0.000) 3.880 4.305 ( -1.635 0.000 0.000) 1.635 4.305 ( 1.635 0.000 0.000) 1.635 4.438 ( -1.300 0.000 0.000) 1.300 4.438 ( 1.300 0.000 0.000) 1.300 4.460 ( -1.037 0.000 0.000) 1.037 4.460 ( 1.037 0.000 0.000) 1.037 4.581 ( -0.104 0.000 0.000) 0.104 4.581 ( 0.104 0.000 0.000) 0.104 4.734 ( -6.264 0.000 0.000) 6.264 4.734 ( 6.264 0.000 -0.000) 6.264 4.887 ( -0.345 0.000 0.000) 0.345 4.887 ( 0.345 0.000 0.000) 0.345 4.951 ( -4.508 0.000 0.000) 4.508 4.951 ( 4.508 0.000 0.000) 4.508 4.984 ( -0.499 0.000 -0.000) 0.499 4.984 ( 0.499 0.000 -0.000) 0.499 5.045 ( -5.316 0.000 0.000) 5.316 5.045 ( 5.316 0.000 0.000) 5.316 5.084 ( -2.635 0.000 0.000) 2.635 5.084 ( 2.635 0.000 0.000) 2.635 5.152 ( -6.202 0.000 -0.000) 6.202 5.152 ( 6.202 0.000 0.000) 6.202 5.422 ( -2.478 0.000 0.000) 2.478 5.422 ( 2.478 0.000 0.000) 2.478 5.466 ( -0.621 0.000 0.000) 0.621 5.466 ( 0.621 0.000 0.000) 0.621 5.510 ( -0.334 0.000 0.000) 0.334 5.510 ( 0.334 0.000 0.000) 0.334 5.534 ( -0.114 0.000 0.000) 0.114 5.534 ( 0.114 0.000 0.000) 0.114 5.646 ( -6.318 0.000 0.000) 6.318 5.646 ( 6.318 0.000 0.000) 6.318 5.742 ( -0.354 0.000 0.000) 0.354 5.742 ( 0.354 0.000 0.000) 0.354 5.888 ( -9.385 0.000 0.000) 9.385 5.888 ( 9.385 0.000 0.000) 9.385 5.970 ( -2.984 0.000 0.000) 2.984 5.970 ( 2.984 0.000 -0.000) 2.984 6.100 ( -2.577 0.000 0.000) 2.577 6.100 ( 2.577 0.000 0.000) 2.577 6.176 ( -3.412 0.000 0.000) 3.412 6.176 ( 3.412 0.000 0.000) 3.412 6.352 ( -4.214 0.000 0.000) 4.214 6.352 ( 4.214 0.000 0.000) 4.214 6.488 ( -2.021 0.000 -0.000) 2.021 6.488 ( 2.021 0.000 0.000) 2.021 6.577 ( -7.634 0.000 0.000) 7.634 6.577 ( 7.634 0.000 0.000) 7.634 6.732 ( -8.086 0.000 0.000) 8.086 6.732 ( 8.086 0.000 0.000) 8.086 7.267 ( -0.382 0.000 0.000) 0.382 7.267 ( 0.382 0.000 0.000) 0.382 7.312 ( -1.506 0.000 -0.000) 1.506 7.312 ( 1.506 0.000 -0.000) 1.506 7.442 ( -4.497 0.000 0.000) 4.497 7.442 ( 4.497 0.000 0.000) 4.497 7.559 ( -6.273 0.000 -0.000) 6.273 7.559 ( 6.273 0.000 0.000) 6.273 11.162 ( -0.316 0.000 0.000) 0.316 11.162 ( 0.316 0.000 0.000) 0.316 11.915 ( -0.136 0.000 0.000) 0.136 11.915 ( 0.136 0.000 0.000) 0.136 ======================= Grid point 60 (22/27) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 0.000 7.962 0.000) 7.962 0.576 ( 0.000 -7.412 0.000) 7.412 0.607 ( 0.000 -8.728 0.000) 8.728 0.708 ( 0.000 1.833 0.000) 1.833 0.764 ( 0.000 -9.023 0.000) 9.023 0.838 ( 0.000 5.697 0.000) 5.697 0.862 ( 0.000 -4.695 0.000) 4.695 0.880 ( 0.000 5.249 0.000) 5.249 0.982 ( 0.000 7.460 0.000) 7.460 1.015 ( 0.000 8.157 -0.000) 8.157 1.022 ( 0.000 -4.316 0.000) 4.316 1.094 ( 0.000 0.110 0.000) 0.110 1.121 ( 0.000 9.424 0.000) 9.424 1.155 ( 0.000 0.823 -0.000) 0.823 1.172 ( 0.000 4.814 0.000) 4.814 1.230 ( 0.000 0.506 0.000) 0.506 1.297 ( 0.000 7.712 0.000) 7.712 1.301 ( 0.000 -2.747 0.000) 2.747 1.309 ( 0.000 -4.267 0.000) 4.267 1.329 ( 0.000 -2.348 0.000) 2.348 1.416 ( 0.000 6.195 0.000) 6.195 1.421 ( 0.000 0.919 -0.000) 0.919 1.438 ( 0.000 -2.671 0.000) 2.671 1.458 ( 0.000 -1.309 0.000) 1.309 1.518 ( 0.000 -4.274 0.000) 4.274 1.527 ( 0.000 -6.260 0.000) 6.260 1.548 ( 0.000 3.711 0.000) 3.711 1.573 ( 0.000 6.267 0.000) 6.267 1.610 ( 0.000 0.084 0.000) 0.084 1.633 ( 0.000 6.006 0.000) 6.006 1.640 ( 0.000 2.447 0.000) 2.447 1.712 ( 0.000 -7.705 0.000) 7.705 1.716 ( 0.000 0.020 0.000) 0.020 1.762 ( 0.000 -3.944 0.000) 3.944 1.765 ( 0.000 -1.993 0.000) 1.993 1.810 ( 0.000 2.019 -0.000) 2.019 1.827 ( 0.000 -2.836 0.000) 2.836 1.860 ( 0.000 1.490 0.000) 1.490 1.872 ( 0.000 2.731 -0.000) 2.731 1.876 ( 0.000 7.198 0.000) 7.198 1.916 ( 0.000 0.104 0.000) 0.104 1.935 ( 0.000 0.083 -0.000) 0.083 1.956 ( 0.000 -3.443 0.000) 3.443 1.974 ( 0.000 4.466 0.000) 4.466 1.977 ( 0.000 -2.879 -0.000) 2.879 2.064 ( 0.000 0.951 0.000) 0.951 2.093 ( 0.000 -3.739 0.000) 3.739 2.156 ( 0.000 1.329 0.000) 1.329 2.183 ( 0.000 -0.672 0.000) 0.672 2.183 ( 0.000 0.275 0.000) 0.275 2.193 ( 0.000 -1.589 0.000) 1.589 2.211 ( 0.000 -5.899 -0.000) 5.899 2.227 ( 0.000 -3.554 -0.181) 3.559 2.227 ( 0.000 5.997 0.181) 6.000 2.240 ( 0.000 2.578 0.000) 2.578 2.251 ( 0.000 1.968 -0.000) 1.968 2.258 ( 0.000 -2.287 0.000) 2.287 2.324 ( 0.000 -2.827 0.000) 2.827 2.352 ( 0.000 -0.019 -0.000) 0.019 2.352 ( 0.000 -6.692 0.000) 6.692 2.374 ( 0.000 1.547 0.000) 1.547 2.428 ( 0.000 -5.742 0.000) 5.742 2.462 ( 0.000 -0.362 0.000) 0.362 2.508 ( 0.000 -1.841 0.000) 1.841 2.535 ( 0.000 -4.193 0.000) 4.193 2.550 ( 0.000 -1.665 0.000) 1.665 2.570 ( 0.000 -7.238 -0.000) 7.238 2.572 ( 0.000 -0.245 -0.000) 0.245 2.592 ( 0.000 -3.529 0.000) 3.529 2.597 ( 0.000 -1.472 0.000) 1.472 2.614 ( 0.000 0.293 0.000) 0.293 2.646 ( 0.000 -0.703 0.000) 0.703 2.678 ( 0.000 -0.864 0.000) 0.864 2.683 ( 0.000 0.278 0.000) 0.278 2.726 ( 0.000 2.914 0.000) 2.914 2.754 ( 0.000 -2.492 0.000) 2.492 2.793 ( 0.000 1.586 0.000) 1.586 2.836 ( 0.000 0.092 0.000) 0.092 2.852 ( 0.000 2.356 0.000) 2.356 2.868 ( 0.000 -1.243 0.000) 1.243 2.910 ( 0.000 -1.797 0.000) 1.797 2.955 ( 0.000 -0.810 0.000) 0.810 2.973 ( 0.000 2.043 0.000) 2.043 2.998 ( 0.000 8.392 0.000) 8.392 3.050 ( 0.000 -0.377 0.000) 0.377 3.053 ( 0.000 0.277 0.000) 0.277 3.109 ( 0.000 1.520 0.000) 1.520 3.216 ( 0.000 5.747 0.000) 5.747 3.238 ( 0.000 5.307 0.000) 5.307 3.254 ( 0.000 1.871 0.000) 1.871 3.272 ( 0.000 3.595 0.000) 3.595 3.326 ( 0.000 -3.803 -0.000) 3.803 3.336 ( 0.000 2.537 0.000) 2.537 3.373 ( 0.000 8.723 0.000) 8.723 3.508 ( 0.000 -6.924 0.000) 6.924 3.513 ( 0.000 0.441 -0.000) 0.441 3.733 ( 0.000 0.511 0.000) 0.511 3.741 ( 0.000 4.160 0.000) 4.160 3.791 ( 0.000 2.371 0.000) 2.371 3.837 ( 0.000 1.585 0.000) 1.585 3.871 ( 0.000 -1.635 0.000) 1.635 3.946 ( 0.000 1.990 -0.000) 1.990 3.963 ( 0.000 -2.133 0.000) 2.133 4.030 ( 0.000 -0.881 0.000) 0.881 4.067 ( 0.000 1.420 0.000) 1.420 4.152 ( 0.000 -3.767 0.000) 3.767 4.281 ( 0.000 -2.485 0.000) 2.485 4.305 ( 0.000 -2.582 0.000) 2.582 4.439 ( 0.000 -0.074 0.000) 0.074 4.499 ( 0.000 -1.400 0.000) 1.400 4.525 ( 0.000 0.666 -0.000) 0.666 4.553 ( 0.000 -1.516 -0.000) 1.516 4.608 ( 0.000 8.629 0.000) 8.629 4.672 ( 0.000 0.225 0.000) 0.225 4.676 ( 0.000 -0.268 0.000) 0.268 4.686 ( 0.000 4.207 0.000) 4.207 4.862 ( 0.000 -3.350 0.000) 3.350 4.883 ( 0.000 -0.269 0.000) 0.269 4.891 ( 0.000 -0.179 0.000) 0.179 4.898 ( 0.000 -5.692 -0.000) 5.692 4.936 ( 0.000 0.134 0.000) 0.134 4.945 ( 0.000 -1.160 0.000) 1.160 5.055 ( 0.000 2.251 0.000) 2.251 5.179 ( 0.000 0.514 0.000) 0.514 5.186 ( 0.000 4.733 0.000) 4.733 5.226 ( 0.000 -0.944 0.000) 0.944 5.244 ( 0.000 -5.794 0.000) 5.794 5.272 ( 0.000 7.050 0.000) 7.050 5.297 ( 0.000 4.096 0.000) 4.096 5.382 ( 0.000 0.401 0.000) 0.401 5.415 ( 0.000 -3.329 -0.000) 3.329 5.444 ( 0.000 -2.179 0.000) 2.179 5.460 ( 0.000 -0.933 0.000) 0.933 5.510 ( 0.000 -0.130 0.000) 0.130 5.518 ( 0.000 -0.383 0.000) 0.383 5.545 ( 0.000 0.744 0.000) 0.744 5.550 ( 0.000 0.647 0.000) 0.647 5.563 ( 0.000 -3.765 -0.000) 3.765 5.738 ( 0.000 0.003 0.000) 0.003 5.740 ( 0.000 -0.169 0.000) 0.169 5.894 ( 0.000 0.910 0.000) 0.910 5.960 ( 0.000 3.072 0.000) 3.072 5.980 ( 0.000 -2.258 0.000) 2.258 6.007 ( 0.000 0.680 0.000) 0.680 6.078 ( 0.000 -1.595 0.000) 1.595 6.141 ( 0.000 -1.773 0.000) 1.773 6.194 ( 0.000 -4.336 0.000) 4.336 6.250 ( 0.000 -10.759 0.000) 10.759 6.268 ( 0.000 2.900 0.000) 2.900 6.281 ( 0.000 3.839 0.000) 3.839 6.311 ( 0.000 1.159 0.000) 1.159 6.425 ( 0.000 -2.508 0.000) 2.508 6.555 ( 0.000 6.651 0.000) 6.651 6.693 ( 0.000 9.098 0.000) 9.098 6.721 ( 0.000 -1.530 0.000) 1.530 6.906 ( 0.000 -2.160 0.000) 2.160 7.285 ( 0.000 -0.093 0.000) 0.093 7.301 ( 0.000 -0.671 0.000) 0.671 7.304 ( 0.000 1.178 -0.000) 1.178 7.333 ( 0.000 3.123 0.000) 3.123 7.389 ( 0.000 -2.202 0.000) 2.202 7.402 ( 0.000 4.454 -0.000) 4.454 7.516 ( 0.000 -4.682 0.000) 4.682 7.682 ( 0.000 -7.777 0.000) 7.777 11.158 ( 0.000 0.138 0.000) 0.138 11.169 ( 0.000 -0.282 0.000) 0.282 11.913 ( 0.000 0.076 0.000) 0.076 11.917 ( 0.000 -0.133 0.000) 0.133 ======================= Grid point 62 (23/27) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 10.346 6.565 0.000) 12.253 0.571 ( 3.038 -5.773 0.000) 6.524 0.652 ( -2.169 2.858 0.000) 3.588 0.682 ( 0.394 -8.281 0.000) 8.291 0.801 ( -1.081 2.638 -0.000) 2.851 0.816 ( -1.036 -1.867 0.000) 2.135 0.831 ( -0.846 2.664 0.000) 2.796 0.892 ( 2.315 -2.509 0.000) 3.414 0.912 ( 0.211 -0.771 0.000) 0.800 0.944 ( -6.217 2.029 0.000) 6.540 1.022 ( -1.065 5.040 -0.000) 5.151 1.030 ( -4.246 0.243 0.000) 4.253 1.107 ( -3.877 2.472 0.000) 4.598 1.112 ( -5.420 3.331 -0.000) 6.362 1.115 ( -7.304 5.763 0.000) 9.304 1.197 ( -4.773 -0.715 0.000) 4.826 1.243 ( -3.935 -0.968 0.000) 4.052 1.248 ( 2.564 0.132 -0.000) 2.567 1.310 ( -0.842 1.147 0.000) 1.423 1.324 ( -1.788 -2.202 -0.000) 2.836 1.377 ( -1.500 1.273 0.000) 1.968 1.400 ( 1.181 1.576 -0.000) 1.969 1.430 ( -0.503 -0.533 0.000) 0.733 1.443 ( -1.810 -4.247 0.000) 4.616 1.452 ( -3.569 -1.817 0.000) 4.004 1.542 ( -1.143 2.947 0.000) 3.161 1.584 ( 4.659 3.620 -0.000) 5.900 1.592 ( -2.863 1.606 0.000) 3.283 1.625 ( 1.070 -2.131 0.000) 2.385 1.660 ( 1.312 -0.770 -0.000) 1.521 1.697 ( 4.621 1.907 -0.000) 4.999 1.705 ( 0.146 -2.376 0.000) 2.381 1.718 ( 0.833 -3.261 0.000) 3.366 1.764 ( -1.217 1.570 0.000) 1.986 1.774 ( -0.408 -5.722 0.000) 5.737 1.817 ( -2.412 -0.189 0.000) 2.420 1.839 ( 2.362 -2.239 0.000) 3.254 1.848 ( -0.147 0.011 0.000) 0.147 1.878 ( 0.383 0.403 0.000) 0.556 1.929 ( 2.866 0.115 -0.000) 2.868 1.937 ( 6.071 -3.644 0.000) 7.081 1.951 ( -0.238 0.522 0.000) 0.574 1.963 ( 3.306 -0.395 -0.000) 3.330 2.013 ( -4.410 2.332 -0.000) 4.989 2.041 ( 1.133 -0.947 0.000) 1.477 2.053 ( 6.378 2.966 0.000) 7.034 2.095 ( -2.956 -0.493 0.000) 2.997 2.099 ( -2.793 -2.774 0.000) 3.937 2.158 ( 0.509 1.929 0.000) 1.995 2.173 ( -0.844 0.510 0.000) 0.986 2.180 ( 7.659 0.495 -0.000) 7.675 2.201 ( 0.038 2.460 -0.000) 2.460 2.208 ( 1.230 5.579 0.000) 5.713 2.242 ( 0.904 1.911 0.000) 2.114 2.265 ( 0.880 3.488 -0.000) 3.598 2.273 ( -3.850 -4.273 0.000) 5.751 2.304 ( 0.542 -0.930 0.000) 1.077 2.316 ( 1.138 -0.165 -0.000) 1.150 2.321 ( -1.128 -0.517 0.000) 1.241 2.349 ( 0.267 1.062 0.000) 1.095 2.373 ( -4.014 2.901 0.000) 4.953 2.397 ( 1.125 -0.442 0.000) 1.209 2.451 ( -3.172 -1.591 0.000) 3.549 2.475 ( -3.360 -1.047 0.000) 3.519 2.505 ( 1.134 -2.509 0.000) 2.753 2.541 ( -3.874 -2.963 -0.000) 4.878 2.541 ( 2.170 -5.477 0.000) 5.891 2.577 ( -3.774 -2.571 0.000) 4.566 2.595 ( 2.142 -1.042 0.000) 2.382 2.603 ( -1.191 -3.575 0.000) 3.768 2.645 ( -0.810 1.894 0.000) 2.060 2.680 ( -3.607 5.517 0.000) 6.591 2.693 ( 0.893 -1.698 0.000) 1.919 2.697 ( 1.571 -0.208 0.000) 1.584 2.723 ( 1.685 -5.264 0.000) 5.527 2.735 ( -2.474 -2.833 -0.000) 3.761 2.764 ( 5.887 -2.628 0.000) 6.447 2.789 ( -3.111 -1.710 0.000) 3.550 2.840 ( -3.844 0.354 0.000) 3.861 2.859 ( 0.349 0.481 0.000) 0.594 2.914 ( 2.717 0.413 -0.000) 2.748 2.915 ( -3.153 2.464 0.000) 4.001 2.992 ( 3.798 -0.913 0.000) 3.906 3.027 ( 0.587 3.678 0.000) 3.725 3.077 ( 4.309 2.420 0.000) 4.942 3.083 ( -1.362 2.187 -0.000) 2.577 3.142 ( 3.818 1.673 0.000) 4.169 3.238 ( -0.279 1.593 0.000) 1.617 3.258 ( -0.029 0.847 0.000) 0.848 3.269 ( -5.452 -3.854 0.000) 6.676 3.303 ( 3.817 3.754 0.000) 5.354 3.334 ( -1.804 1.724 0.000) 2.495 3.358 ( 1.286 2.446 -0.000) 2.763 3.368 ( 9.870 3.282 0.000) 10.401 3.489 ( -3.918 -6.085 0.000) 7.237 3.567 ( 5.850 -1.956 0.000) 6.168 3.690 ( -3.363 0.349 0.000) 3.381 3.778 ( -0.165 -0.493 0.000) 0.520 3.834 ( 3.309 1.880 0.000) 3.806 3.852 ( 1.468 1.902 0.000) 2.403 3.898 ( 4.793 5.161 0.000) 7.044 3.974 ( 2.481 2.533 0.000) 3.545 4.009 ( 2.664 3.189 0.000) 4.156 4.047 ( -0.317 0.725 0.000) 0.792 4.086 ( 3.351 -0.178 0.000) 3.356 4.165 ( 1.602 -3.663 0.000) 3.998 4.261 ( -1.989 -2.674 0.000) 3.332 4.298 ( -0.917 -2.766 0.000) 2.915 4.455 ( 1.815 1.610 0.000) 2.426 4.480 ( -3.910 -0.202 -0.000) 3.916 4.518 ( 0.488 1.644 -0.000) 1.715 4.519 ( -5.553 -2.095 0.000) 5.935 4.581 ( 0.039 3.120 0.000) 3.121 4.633 ( 3.091 3.941 -0.000) 5.009 4.637 ( -2.174 0.667 0.000) 2.274 4.831 ( 7.202 1.102 -0.000) 7.286 4.832 ( -4.155 -2.624 0.000) 4.914 4.885 ( 0.456 0.186 0.000) 0.493 4.893 ( 0.442 0.075 0.000) 0.448 4.935 ( 3.042 -3.592 0.000) 4.708 4.942 ( 1.563 -0.491 0.000) 1.638 4.958 ( 1.126 -0.909 0.000) 1.447 5.068 ( -5.912 2.350 0.000) 6.362 5.074 ( 1.576 1.476 0.000) 2.159 5.118 ( -2.915 2.574 -0.000) 3.888 5.158 ( -6.536 -2.094 0.000) 6.864 5.190 ( -5.567 2.855 0.000) 6.256 5.280 ( -5.482 -2.176 -0.000) 5.898 5.331 ( 3.321 -2.381 0.000) 4.086 5.372 ( 3.979 2.004 0.000) 4.455 5.445 ( 1.188 -0.606 0.000) 1.334 5.446 ( -0.226 -1.104 -0.000) 1.127 5.510 ( 0.011 0.127 0.000) 0.127 5.518 ( -0.098 -0.177 0.000) 0.202 5.535 ( 5.461 -2.010 0.000) 5.819 5.539 ( -0.402 0.613 0.000) 0.733 5.546 ( -0.409 0.482 0.000) 0.633 5.650 ( 7.248 -1.610 0.000) 7.425 5.738 ( 0.102 0.020 0.000) 0.104 5.746 ( 0.123 -0.265 0.000) 0.292 5.851 ( -5.935 0.663 0.000) 5.972 5.938 ( 0.938 2.081 0.000) 2.283 5.977 ( -2.183 -2.270 0.000) 3.150 6.023 ( 2.539 -0.566 0.000) 2.601 6.078 ( -7.941 -1.816 -0.000) 8.146 6.079 ( 0.661 -2.833 0.000) 2.909 6.139 ( -1.285 -0.348 0.000) 1.332 6.198 ( -1.705 -3.373 0.000) 3.780 6.306 ( 4.320 3.358 0.000) 5.472 6.384 ( 6.225 -0.442 -0.000) 6.241 6.430 ( 5.934 -3.263 0.000) 6.772 6.442 ( 1.696 -1.538 0.000) 2.290 6.530 ( -1.923 6.304 0.000) 6.591 6.682 ( -3.803 -1.426 0.000) 4.061 6.687 ( 0.218 7.031 0.000) 7.034 6.855 ( -4.786 -1.755 0.000) 5.098 7.276 ( -0.023 0.853 0.000) 0.853 7.310 ( 0.852 1.839 0.000) 2.027 7.313 ( -0.776 2.642 0.000) 2.753 7.345 ( 2.438 -1.253 0.000) 2.741 7.375 ( -1.484 2.522 -0.000) 2.926 7.436 ( 3.242 -1.204 -0.000) 3.458 7.484 ( -2.940 -4.105 0.000) 5.049 7.627 ( -4.837 -6.189 0.000) 7.855 11.158 ( 0.084 0.106 0.000) 0.136 11.166 ( -0.208 -0.207 0.000) 0.293 11.913 ( 0.070 0.052 0.000) 0.087 11.917 ( -0.060 -0.097 0.000) 0.114 ======================= Grid point 64 (24/27) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -2.679 8.496 0.000) 8.908 0.629 ( 2.679 8.496 0.000) 8.908 0.638 ( -2.168 -3.181 -0.000) 3.849 0.638 ( 2.168 -3.181 0.000) 3.849 0.826 ( -4.081 -0.751 0.000) 4.149 0.826 ( 4.081 -0.751 0.000) 4.150 0.874 ( -8.932 -1.483 0.000) 9.055 0.874 ( 8.932 -1.483 -0.000) 9.055 0.917 ( -1.897 0.142 0.000) 1.902 0.917 ( 1.897 0.142 0.000) 1.902 0.957 ( -2.711 -2.835 0.000) 3.922 0.957 ( 2.711 -2.835 -0.000) 3.922 1.029 ( -2.896 2.322 0.000) 3.712 1.029 ( 2.896 2.322 0.000) 3.712 1.073 ( -4.772 -2.220 -0.000) 5.263 1.073 ( 4.772 -2.220 0.000) 5.263 1.255 ( -3.765 5.582 0.000) 6.733 1.255 ( 3.765 5.582 0.000) 6.733 1.298 ( -1.543 -0.595 0.000) 1.653 1.298 ( 1.543 -0.595 -0.000) 1.653 1.381 ( -1.843 -0.429 0.000) 1.893 1.381 ( 1.843 -0.429 0.000) 1.893 1.417 ( -1.044 -0.139 0.000) 1.053 1.417 ( 1.044 -0.139 0.000) 1.053 1.501 ( -4.076 0.532 0.000) 4.111 1.501 ( 4.076 0.532 0.000) 4.111 1.587 ( -5.774 -1.311 0.000) 5.921 1.587 ( 5.774 -1.311 -0.000) 5.921 1.659 ( -2.105 0.160 0.000) 2.111 1.659 ( 2.105 0.160 0.000) 2.111 1.695 ( -4.014 -4.440 0.000) 5.986 1.695 ( 4.014 -4.440 0.000) 5.986 1.734 ( -2.572 -1.760 0.000) 3.117 1.734 ( 2.572 -1.760 0.000) 3.117 1.816 ( -1.461 -1.997 0.000) 2.474 1.816 ( 1.461 -1.997 0.000) 2.474 1.831 ( -6.315 1.024 -0.000) 6.398 1.831 ( 6.315 1.024 -0.000) 6.398 1.914 ( -3.426 -1.962 -0.000) 3.948 1.914 ( 3.426 -1.962 -0.000) 3.948 1.975 ( -3.457 1.340 -0.000) 3.708 1.975 ( 3.457 1.340 0.000) 3.708 2.036 ( -2.581 0.025 0.000) 2.581 2.036 ( 2.581 0.025 0.000) 2.581 2.065 ( -1.785 -2.625 0.000) 3.174 2.065 ( 1.785 -2.625 0.000) 3.174 2.078 ( -6.222 -0.731 -0.000) 6.265 2.078 ( 6.222 -0.731 0.000) 6.265 2.155 ( -3.688 1.690 0.000) 4.057 2.155 ( 3.688 1.690 -0.000) 4.057 2.236 ( -2.715 -1.053 -0.000) 2.912 2.236 ( 2.715 -1.053 0.000) 2.912 2.236 ( -3.931 2.018 -0.000) 4.418 2.236 ( 3.931 2.018 0.000) 4.418 2.273 ( -3.170 2.220 0.000) 3.870 2.273 ( 3.170 2.220 0.000) 3.870 2.292 ( -1.115 2.070 -0.000) 2.351 2.292 ( 1.115 2.070 -0.000) 2.351 2.374 ( -5.556 2.634 0.000) 6.148 2.374 ( 5.556 2.634 0.000) 6.148 2.378 ( -4.355 5.020 -0.000) 6.645 2.378 ( 4.355 5.020 0.000) 6.645 2.452 ( -8.351 8.086 0.000) 11.624 2.452 ( 8.351 8.086 0.000) 11.624 2.463 ( -4.249 -2.550 0.000) 4.955 2.463 ( 4.249 -2.550 -0.000) 4.955 2.538 ( -1.698 -3.899 0.000) 4.253 2.538 ( 1.698 -3.899 0.000) 4.253 2.565 ( -0.305 -4.410 0.000) 4.420 2.565 ( 0.305 -4.410 -0.000) 4.420 2.638 ( -0.945 1.054 0.000) 1.415 2.638 ( 0.945 1.054 0.000) 1.415 2.695 ( -1.986 -1.419 0.000) 2.441 2.695 ( 1.986 -1.419 -0.000) 2.441 2.733 ( -0.972 0.639 0.000) 1.163 2.733 ( 0.972 0.639 0.000) 1.163 2.780 ( -2.114 -2.688 0.000) 3.420 2.780 ( 2.114 -2.688 0.000) 3.420 2.854 ( -2.583 -2.828 0.000) 3.830 2.854 ( 2.583 -2.828 0.000) 3.830 2.981 ( -2.706 0.316 0.000) 2.724 2.981 ( 2.706 0.316 0.000) 2.724 2.997 ( -9.106 -6.127 0.000) 10.975 2.997 ( 9.106 -6.127 0.000) 10.975 3.098 ( -2.826 4.525 0.000) 5.335 3.098 ( 2.826 4.525 0.000) 5.335 3.173 ( -1.669 3.327 0.000) 3.722 3.173 ( 1.669 3.327 0.000) 3.722 3.243 ( -1.240 -1.065 0.000) 1.635 3.243 ( 1.240 -1.065 0.000) 1.635 3.361 ( -1.308 2.746 0.000) 3.041 3.361 ( 1.308 2.746 -0.000) 3.041 3.384 ( -5.518 -5.574 0.000) 7.843 3.384 ( 5.518 -5.574 0.000) 7.843 3.553 ( -7.515 0.341 0.000) 7.523 3.553 ( 7.515 0.341 0.000) 7.523 3.715 ( -5.079 -2.157 0.000) 5.518 3.715 ( 5.079 -2.157 0.000) 5.518 3.875 ( -0.102 1.812 0.000) 1.815 3.875 ( 0.102 1.812 0.000) 1.815 4.006 ( -3.542 8.209 0.000) 8.940 4.006 ( 3.542 8.209 0.000) 8.940 4.022 ( -1.916 2.457 0.000) 3.116 4.022 ( 1.916 2.457 -0.000) 3.116 4.171 ( -3.801 -1.178 0.000) 3.980 4.171 ( 3.801 -1.178 0.000) 3.980 4.252 ( -3.295 -4.495 0.000) 5.573 4.252 ( 3.295 -4.495 0.000) 5.573 4.435 ( -0.901 -0.283 0.000) 0.944 4.435 ( 0.901 -0.283 -0.000) 0.944 4.499 ( -2.011 3.579 0.000) 4.105 4.499 ( 2.011 3.579 0.000) 4.105 4.604 ( -1.458 1.718 0.000) 2.253 4.604 ( 1.458 1.718 0.000) 2.253 4.724 ( -5.510 -1.077 0.000) 5.615 4.724 ( 5.510 -1.077 0.000) 5.615 4.896 ( -0.368 0.834 0.000) 0.911 4.896 ( 0.368 0.834 0.000) 0.911 4.957 ( -4.691 0.689 0.000) 4.742 4.957 ( 4.691 0.689 0.000) 4.742 4.978 ( -0.331 -0.580 -0.000) 0.668 4.978 ( 0.331 -0.580 -0.000) 0.668 5.026 ( -5.198 -1.706 0.000) 5.471 5.026 ( 5.198 -1.706 0.000) 5.471 5.093 ( -2.783 0.893 0.000) 2.923 5.093 ( 2.783 0.894 0.000) 2.923 5.154 ( -5.240 0.261 0.000) 5.246 5.154 ( 5.240 0.261 0.000) 5.246 5.417 ( -3.497 -4.254 -0.000) 5.506 5.417 ( 3.497 -4.254 0.000) 5.506 5.427 ( -1.731 0.339 0.000) 1.763 5.427 ( 1.731 0.339 0.000) 1.763 5.513 ( -0.284 0.269 0.000) 0.391 5.513 ( 0.284 0.269 0.000) 0.391 5.538 ( -0.294 0.332 0.000) 0.444 5.538 ( 0.294 0.332 0.000) 0.444 5.674 ( -7.498 2.765 0.000) 7.992 5.674 ( 7.498 2.765 0.000) 7.992 5.742 ( -0.301 0.021 0.000) 0.302 5.742 ( 0.301 0.021 0.000) 0.302 5.841 ( -8.095 -3.994 0.000) 9.027 5.841 ( 8.095 -3.994 0.000) 9.027 5.988 ( -2.604 1.149 0.000) 2.846 5.988 ( 2.604 1.149 -0.000) 2.846 6.086 ( -2.737 -1.321 0.000) 3.040 6.086 ( 2.737 -1.321 0.000) 3.040 6.133 ( -3.634 -2.601 0.000) 4.469 6.133 ( 3.634 -2.601 0.000) 4.469 6.405 ( -4.387 3.712 -0.000) 5.747 6.405 ( 4.387 3.712 -0.000) 5.747 6.476 ( -0.984 -0.989 0.000) 1.396 6.476 ( 0.984 -0.989 0.000) 1.396 6.577 ( -6.140 -0.117 0.000) 6.141 6.577 ( 6.140 -0.117 0.000) 6.141 6.743 ( -5.308 0.882 0.000) 5.381 6.743 ( 5.308 0.882 0.000) 5.381 7.289 ( -1.184 2.194 0.000) 2.493 7.289 ( 1.184 2.194 0.000) 2.493 7.339 ( -1.857 2.637 -0.000) 3.225 7.339 ( 1.857 2.637 -0.000) 3.225 7.412 ( -3.836 -2.907 0.000) 4.812 7.412 ( 3.836 -2.907 0.000) 4.812 7.521 ( -5.102 -3.568 -0.000) 6.225 7.521 ( 5.102 -3.568 0.000) 6.225 11.162 ( -0.227 -0.032 0.000) 0.230 11.162 ( 0.227 -0.032 0.000) 0.230 11.915 ( -0.093 -0.017 0.000) 0.094 11.915 ( 0.093 -0.017 0.000) 0.094 ======================= Grid point 70 (25/27) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 -0.749 0.000) 0.749 0.500 ( 0.000 0.749 0.000) 0.749 0.560 ( 0.000 -10.891 0.000) 10.891 0.560 ( 0.000 10.891 0.000) 10.891 0.772 ( 0.000 -4.314 0.000) 4.314 0.772 ( 0.000 4.314 0.000) 4.314 0.939 ( 0.000 -4.190 0.000) 4.190 0.939 ( 0.000 4.190 0.000) 4.190 0.995 ( 0.000 -7.659 0.000) 7.659 0.995 ( 0.000 7.659 0.000) 7.659 1.116 ( 0.000 -3.405 0.000) 3.405 1.116 ( 0.000 3.405 0.000) 3.405 1.227 ( 0.000 -4.573 0.000) 4.573 1.227 ( 0.000 4.573 -0.000) 4.573 1.227 ( 0.000 -0.884 -0.000) 0.884 1.227 ( 0.000 0.884 0.000) 0.884 1.258 ( 0.000 -3.653 0.000) 3.653 1.258 ( 0.000 3.653 0.000) 3.653 1.329 ( 0.000 -9.899 -0.000) 9.899 1.329 ( 0.000 9.899 0.000) 9.899 1.432 ( 0.000 -2.891 0.000) 2.891 1.432 ( 0.000 2.891 0.000) 2.891 1.438 ( 0.000 -1.321 -0.000) 1.321 1.438 ( 0.000 1.321 0.000) 1.321 1.516 ( 0.000 -9.385 0.000) 9.385 1.516 ( 0.000 9.385 0.000) 9.385 1.553 ( 0.000 -4.186 -0.000) 4.186 1.553 ( 0.000 4.186 0.000) 4.186 1.655 ( 0.000 -6.013 0.000) 6.013 1.655 ( 0.000 6.013 0.000) 6.013 1.676 ( 0.000 -1.589 -0.000) 1.589 1.676 ( 0.000 1.589 0.000) 1.589 1.724 ( 0.000 -0.713 0.000) 0.713 1.724 ( 0.000 0.713 0.000) 0.713 1.777 ( 0.000 -5.052 0.000) 5.052 1.777 ( 0.000 5.052 0.000) 5.052 1.846 ( 0.000 -6.435 0.000) 6.435 1.846 ( 0.000 6.435 0.000) 6.435 1.923 ( 0.000 -1.363 -0.000) 1.363 1.923 ( 0.000 1.363 0.000) 1.363 1.925 ( 0.000 -1.743 0.000) 1.743 1.925 ( 0.000 1.743 0.000) 1.743 1.927 ( 0.000 -2.028 -0.000) 2.028 1.927 ( 0.000 2.028 -0.000) 2.028 2.048 ( 0.000 -2.333 0.000) 2.333 2.048 ( 0.000 2.333 0.000) 2.333 2.114 ( 0.000 -1.134 0.000) 1.134 2.114 ( 0.000 1.134 0.000) 1.134 2.128 ( 0.000 -5.293 -0.000) 5.293 2.128 ( 0.000 5.293 0.000) 5.293 2.178 ( 0.000 -0.137 0.000) 0.137 2.178 ( 0.000 0.137 0.000) 0.137 2.238 ( 0.000 -1.358 -0.000) 1.358 2.238 ( 0.000 1.358 0.000) 1.358 2.263 ( 0.000 -2.745 0.000) 2.745 2.263 ( 0.000 2.745 0.000) 2.745 2.284 ( 0.000 -0.953 -0.000) 0.953 2.284 ( 0.000 0.953 0.000) 0.953 2.336 ( 0.000 -0.477 0.000) 0.477 2.336 ( 0.000 0.477 0.000) 0.477 2.395 ( 0.000 -7.688 -0.000) 7.688 2.395 ( 0.000 7.688 0.000) 7.688 2.440 ( 0.000 -3.755 0.000) 3.755 2.440 ( 0.000 3.755 0.000) 3.755 2.470 ( 0.000 -3.400 -0.000) 3.400 2.470 ( 0.000 3.400 0.000) 3.400 2.527 ( 0.000 -2.534 0.000) 2.534 2.527 ( 0.000 2.534 0.000) 2.534 2.600 ( 0.000 -0.328 -0.000) 0.328 2.600 ( 0.000 0.328 0.000) 0.328 2.616 ( 0.000 -2.429 0.000) 2.429 2.616 ( 0.000 2.429 0.000) 2.429 2.710 ( 0.000 -1.859 -0.000) 1.859 2.710 ( 0.000 1.859 0.000) 1.859 2.731 ( 0.000 -2.337 0.000) 2.337 2.731 ( 0.000 2.337 0.000) 2.337 2.828 ( 0.000 -0.605 0.000) 0.605 2.828 ( 0.000 0.605 0.000) 0.605 2.856 ( 0.000 -1.375 0.000) 1.375 2.856 ( 0.000 1.375 0.000) 1.375 2.916 ( 0.000 -3.108 0.000) 3.108 2.916 ( 0.000 3.108 0.000) 3.108 3.031 ( 0.000 -2.215 0.000) 2.215 3.031 ( 0.000 2.215 0.000) 2.215 3.065 ( 0.000 -0.895 0.000) 0.895 3.065 ( 0.000 0.895 0.000) 0.895 3.210 ( 0.000 -8.057 0.000) 8.057 3.210 ( 0.000 8.057 0.000) 8.057 3.273 ( 0.000 -0.528 0.000) 0.528 3.273 ( 0.000 0.528 0.000) 0.528 3.342 ( 0.000 -2.332 0.000) 2.332 3.342 ( 0.000 2.332 0.000) 2.332 3.370 ( 0.000 -7.523 -0.000) 7.523 3.370 ( 0.000 7.523 0.000) 7.523 3.492 ( 0.000 -3.266 0.000) 3.266 3.492 ( 0.000 3.266 0.000) 3.266 3.759 ( 0.000 -1.674 0.000) 1.674 3.759 ( 0.000 1.674 0.000) 1.674 3.839 ( 0.000 -1.836 0.000) 1.836 3.839 ( 0.000 1.836 0.000) 1.836 3.897 ( 0.000 -4.084 0.000) 4.084 3.897 ( 0.000 4.084 0.000) 4.084 3.996 ( 0.000 -2.613 0.000) 2.613 3.996 ( 0.000 2.613 0.000) 2.613 4.096 ( 0.000 -1.762 0.000) 1.762 4.096 ( 0.000 1.762 0.000) 1.762 4.261 ( 0.000 -0.927 0.000) 0.927 4.261 ( 0.000 0.927 0.000) 0.927 4.462 ( 0.000 -2.066 0.000) 2.066 4.462 ( 0.000 2.066 0.000) 2.066 4.532 ( 0.000 -0.530 -0.000) 0.530 4.532 ( 0.000 0.530 -0.000) 0.530 4.672 ( 0.000 -0.088 0.000) 0.088 4.672 ( 0.000 0.088 0.000) 0.088 4.768 ( 0.000 -7.005 0.000) 7.005 4.768 ( 0.000 7.005 -0.000) 7.005 4.788 ( 0.000 -5.750 0.000) 5.750 4.788 ( 0.000 5.750 -0.000) 5.750 4.884 ( 0.000 -0.371 0.000) 0.371 4.884 ( 0.000 0.371 0.000) 0.371 4.933 ( 0.000 -0.030 0.000) 0.030 4.933 ( 0.000 0.030 0.000) 0.030 5.129 ( 0.000 -5.544 0.000) 5.544 5.129 ( 0.000 5.544 0.000) 5.544 5.197 ( 0.000 -1.401 0.000) 1.401 5.197 ( 0.000 1.401 0.000) 1.401 5.292 ( 0.000 -6.026 -0.000) 6.026 5.292 ( 0.000 6.026 -0.000) 6.026 5.383 ( 0.000 -4.133 0.000) 4.133 5.383 ( 0.000 4.133 0.000) 4.133 5.425 ( 0.000 -3.132 0.000) 3.132 5.425 ( 0.000 3.132 0.000) 3.132 5.443 ( 0.000 -3.924 -0.000) 3.924 5.443 ( 0.000 3.924 0.000) 3.924 5.512 ( 0.000 -0.259 0.000) 0.259 5.512 ( 0.000 0.259 0.000) 0.259 5.555 ( 0.000 -0.186 0.000) 0.186 5.555 ( 0.000 0.186 0.000) 0.186 5.738 ( 0.000 -0.007 0.000) 0.007 5.738 ( 0.000 0.007 0.000) 0.007 5.928 ( 0.000 -2.766 0.000) 2.766 5.928 ( 0.000 2.766 0.000) 2.766 6.036 ( 0.000 -2.293 0.000) 2.293 6.036 ( 0.000 2.293 0.000) 2.293 6.069 ( 0.000 -7.890 0.000) 7.890 6.069 ( 0.000 7.890 0.000) 7.890 6.136 ( 0.000 -1.431 0.000) 1.431 6.136 ( 0.000 1.431 0.000) 1.431 6.312 ( 0.000 -1.251 0.000) 1.251 6.312 ( 0.000 1.251 0.000) 1.251 6.360 ( 0.000 -4.089 0.000) 4.089 6.360 ( 0.000 4.089 0.000) 4.089 6.665 ( 0.000 -4.472 0.000) 4.472 6.665 ( 0.000 4.472 0.000) 4.472 6.834 ( 0.000 -5.622 0.000) 5.622 6.834 ( 0.000 5.622 0.000) 5.622 7.288 ( 0.000 -0.513 0.000) 0.513 7.288 ( 0.000 0.513 0.000) 0.513 7.340 ( 0.000 -2.533 -0.000) 2.533 7.340 ( 0.000 2.533 0.000) 2.533 7.415 ( 0.000 -5.257 0.000) 5.257 7.415 ( 0.000 5.257 0.000) 5.257 7.523 ( 0.000 -7.959 -0.000) 7.959 7.523 ( 0.000 7.959 0.000) 7.959 11.162 ( 0.000 -0.328 0.000) 0.328 11.162 ( 0.000 0.328 0.000) 0.328 11.915 ( 0.000 -0.132 0.000) 0.132 11.915 ( 0.000 0.132 0.000) 0.132 ======================= Grid point 74 (26/27) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 3.381 -3.954 0.000) 5.203 0.546 ( 3.381 3.954 0.000) 5.203 0.643 ( 6.971 -5.559 0.000) 8.917 0.643 ( 6.971 5.559 0.000) 8.917 0.794 ( 2.370 -3.985 0.000) 4.637 0.794 ( 2.370 3.985 0.000) 4.637 0.853 ( -1.647 -1.851 0.000) 2.478 0.853 ( -1.647 1.851 0.000) 2.478 0.983 ( -7.650 -3.526 0.000) 8.423 0.983 ( -7.650 3.526 0.000) 8.423 1.023 ( -7.926 -5.871 -0.000) 9.863 1.023 ( -7.926 5.871 0.000) 9.863 1.163 ( -5.172 -2.587 0.000) 5.782 1.163 ( -5.172 2.587 0.000) 5.782 1.165 ( -6.407 -1.786 -0.000) 6.652 1.165 ( -6.407 1.786 -0.000) 6.652 1.288 ( -0.244 -6.416 0.000) 6.421 1.288 ( -0.244 6.416 0.000) 6.421 1.293 ( 3.899 -4.483 -0.000) 5.941 1.293 ( 3.899 4.483 0.000) 5.941 1.388 ( -2.887 -3.367 0.000) 4.435 1.388 ( -2.887 3.367 0.000) 4.435 1.403 ( -0.743 -3.772 -0.000) 3.844 1.403 ( -0.743 3.772 0.000) 3.844 1.515 ( -1.737 -5.845 0.000) 6.098 1.515 ( -1.737 5.845 0.000) 6.098 1.597 ( -3.643 -3.122 0.000) 4.798 1.597 ( -3.643 3.122 0.000) 4.798 1.624 ( 4.887 -2.901 0.000) 5.683 1.624 ( 4.887 2.901 0.000) 5.683 1.683 ( 1.133 -3.181 0.000) 3.376 1.683 ( 1.133 3.181 0.000) 3.376 1.747 ( -5.195 -4.526 0.000) 6.890 1.747 ( -5.195 4.526 0.000) 6.890 1.783 ( 2.362 -4.046 0.000) 4.685 1.783 ( 2.362 4.046 -0.000) 4.685 1.819 ( -3.153 -2.014 0.000) 3.741 1.819 ( -3.153 2.014 0.000) 3.741 1.877 ( 6.296 -2.114 0.000) 6.641 1.877 ( 6.296 2.114 0.000) 6.641 1.951 ( -0.574 -0.903 -0.000) 1.070 1.951 ( -0.574 0.903 0.000) 1.070 1.993 ( 2.065 -1.817 0.000) 2.751 1.993 ( 2.065 1.817 0.000) 2.751 2.083 ( 1.115 -4.398 0.000) 4.537 2.083 ( 1.115 4.398 -0.000) 4.537 2.089 ( -1.953 -1.164 0.000) 2.273 2.089 ( -1.953 1.164 0.000) 2.273 2.147 ( -1.054 -2.147 -0.000) 2.392 2.147 ( -1.054 2.147 0.000) 2.392 2.231 ( 6.876 -3.146 0.000) 7.561 2.231 ( 6.876 3.146 0.000) 7.561 2.233 ( 0.262 -1.755 -0.000) 1.775 2.233 ( 0.262 1.755 -0.000) 1.775 2.295 ( 0.686 -1.113 0.000) 1.307 2.295 ( 0.686 1.113 -0.000) 1.307 2.312 ( 1.428 -5.734 -0.000) 5.910 2.312 ( 1.428 5.734 0.000) 5.910 2.361 ( 3.320 -2.944 0.000) 4.437 2.361 ( 3.320 2.944 0.000) 4.437 2.361 ( -0.694 -4.760 -0.000) 4.811 2.361 ( -0.694 4.760 -0.000) 4.811 2.463 ( 2.156 -4.784 0.000) 5.247 2.463 ( 2.156 4.784 -0.000) 5.247 2.491 ( 0.138 -3.465 0.000) 3.468 2.491 ( 0.138 3.465 0.000) 3.468 2.507 ( 1.134 -3.412 0.000) 3.596 2.507 ( 1.134 3.412 0.000) 3.596 2.567 ( -5.253 -0.746 0.000) 5.305 2.567 ( -5.253 0.746 -0.000) 5.305 2.634 ( 2.012 -1.831 0.000) 2.720 2.634 ( 2.012 1.831 0.000) 2.720 2.672 ( -0.250 -2.470 0.000) 2.482 2.672 ( -0.250 2.470 0.000) 2.482 2.734 ( 0.315 -1.075 0.000) 1.120 2.734 ( 0.315 1.075 0.000) 1.120 2.812 ( -1.455 -4.402 0.000) 4.636 2.812 ( -1.455 4.402 0.000) 4.636 2.814 ( -5.248 -2.904 -0.000) 5.998 2.814 ( -5.248 2.904 -0.000) 5.998 2.946 ( 3.372 -2.728 0.000) 4.337 2.946 ( 3.372 2.728 -0.000) 4.337 3.033 ( -5.855 -7.308 0.000) 9.364 3.033 ( -5.855 7.308 0.000) 9.364 3.089 ( 4.084 -1.558 -0.000) 4.371 3.089 ( 4.084 1.558 -0.000) 4.371 3.188 ( 0.727 -3.488 0.000) 3.562 3.188 ( 0.727 3.488 0.000) 3.562 3.267 ( -1.215 -0.624 0.000) 1.366 3.267 ( -1.215 0.624 0.000) 1.366 3.364 ( 1.915 -1.902 -0.000) 2.700 3.364 ( 1.915 1.902 0.000) 2.700 3.368 ( -2.953 -4.304 0.000) 5.219 3.368 ( -2.953 4.304 0.000) 5.219 3.499 ( 4.015 -5.502 0.000) 6.811 3.499 ( 4.015 5.502 0.000) 6.811 3.727 ( -2.490 -3.001 0.000) 3.899 3.727 ( -2.490 3.001 0.000) 3.899 3.868 ( 2.381 -0.885 0.000) 2.541 3.868 ( 2.381 0.885 0.000) 2.541 4.004 ( 7.305 -3.676 0.000) 8.178 4.004 ( 7.305 3.676 0.000) 8.178 4.029 ( 2.648 -2.638 0.000) 3.738 4.029 ( 2.648 2.638 0.000) 3.738 4.103 ( 1.192 -2.111 0.000) 2.424 4.103 ( 1.192 2.111 0.000) 2.424 4.246 ( -1.799 -1.534 0.000) 2.365 4.246 ( -1.799 1.534 0.000) 2.365 4.485 ( -4.137 -0.958 -0.000) 4.247 4.485 ( -4.137 0.958 0.000) 4.247 4.500 ( 3.231 -2.488 -0.000) 4.078 4.500 ( 3.231 2.488 0.000) 4.078 4.631 ( -1.308 -1.468 0.000) 1.966 4.631 ( -1.308 1.468 0.000) 1.966 4.748 ( -2.251 -6.152 0.000) 6.551 4.748 ( -2.251 6.152 0.000) 6.551 4.870 ( 5.560 -2.929 0.000) 6.284 4.870 ( 5.560 2.929 0.000) 6.284 4.892 ( 0.959 -0.356 0.000) 1.022 4.892 ( 0.959 0.356 0.000) 1.022 4.941 ( 1.125 -0.592 0.000) 1.272 4.941 ( 1.125 0.592 0.000) 1.272 5.113 ( -6.354 -2.431 0.000) 6.803 5.113 ( -6.354 2.431 -0.000) 6.803 5.119 ( -0.785 -2.579 0.000) 2.696 5.119 ( -0.785 2.579 -0.000) 2.696 5.241 ( -5.638 -1.529 0.000) 5.842 5.241 ( -5.638 1.529 0.000) 5.842 5.355 ( -0.241 -5.177 0.000) 5.182 5.355 ( -0.241 5.177 0.000) 5.182 5.414 ( 1.703 -2.158 0.000) 2.749 5.414 ( 1.703 2.158 0.000) 2.749 5.514 ( 0.152 -0.220 0.000) 0.268 5.514 ( 0.152 0.220 0.000) 0.268 5.549 ( -0.527 -0.248 0.000) 0.582 5.549 ( -0.527 0.248 0.000) 0.582 5.584 ( 7.818 -4.503 0.000) 9.022 5.584 ( 7.818 4.503 0.000) 9.022 5.740 ( 0.195 -0.238 0.000) 0.307 5.740 ( 0.195 0.238 0.000) 0.307 5.894 ( -4.390 -3.555 0.000) 5.649 5.894 ( -4.390 3.555 0.000) 5.649 6.020 ( -2.593 -3.819 0.000) 4.616 6.020 ( -2.593 3.819 0.000) 4.616 6.033 ( 0.953 -1.677 -0.000) 1.928 6.033 ( 0.953 1.677 0.000) 1.928 6.147 ( -0.996 -1.510 0.000) 1.809 6.147 ( -0.996 1.510 0.000) 1.809 6.363 ( 5.075 -2.109 0.000) 5.496 6.363 ( 5.075 2.109 -0.000) 5.496 6.414 ( 3.945 -0.978 0.000) 4.065 6.414 ( 3.945 0.978 0.000) 4.065 6.631 ( -3.184 -4.042 0.000) 5.145 6.631 ( -3.184 4.042 0.000) 5.145 6.797 ( -3.109 -4.427 0.000) 5.409 6.797 ( -3.109 4.427 0.000) 5.409 7.304 ( 1.503 -1.909 0.000) 2.429 7.304 ( 1.503 1.909 0.000) 2.429 7.358 ( 1.604 -2.902 -0.000) 3.316 7.358 ( 1.604 2.902 -0.000) 3.316 7.394 ( -1.947 -4.761 0.000) 5.143 7.394 ( -1.947 4.761 0.000) 5.143 7.498 ( -2.155 -6.438 -0.000) 6.789 7.498 ( -2.155 6.438 0.000) 6.789 11.162 ( -0.044 -0.238 0.000) 0.242 11.162 ( -0.044 0.238 0.000) 0.242 11.915 ( 0.010 -0.094 0.000) 0.094 11.915 ( 0.010 0.094 0.000) 0.094 ======================= Grid point 78 (27/27) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.000 0.000 -0.000) 0.000 0.598 ( 0.000 0.000 0.000) 0.000 0.765 ( 0.000 -0.000 0.000) 0.000 0.765 ( 0.000 0.000 -0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 0.831 ( 0.000 0.000 -0.000) 0.000 0.831 ( -0.000 -0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 -0.000) 0.000 0.910 ( 0.000 0.000 -0.000) 0.000 1.061 ( 0.000 0.000 -0.000) 0.000 1.061 ( -0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 -0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 -0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.637 ( -0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.840 ( -0.000 0.000 -0.000) 0.000 1.840 ( -0.000 -0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 -0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 -0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.056 ( -0.000 0.000 -0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 -0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 -0.000 0.000) 0.000 2.151 ( 0.000 0.000 -0.000) 0.000 2.244 ( 0.000 0.000 -0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 -0.000) 0.000 2.329 ( 0.000 -0.000 0.000) 0.000 2.396 ( 0.000 0.000 -0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 -0.000 -0.000) 0.000 2.415 ( 0.000 0.000 -0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 -0.000 0.000) 0.000 2.453 ( -0.000 0.000 -0.000) 0.000 2.453 ( -0.000 0.000 -0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 -0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 -0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.712 ( -0.000 -0.000 0.000) 0.000 2.712 ( -0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 -0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 -0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 -0.000 0.000) 0.000 3.227 ( 0.000 0.000 -0.000) 0.000 3.232 ( 0.000 0.000 -0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.307 ( -0.000 -0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.188 ( -0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 -0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.705 ( -0.000 0.000 0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 -0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 -0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 5.000 ( -0.000 0.000 -0.000) 0.000 5.000 ( -0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.160 ( -0.000 -0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 -0.000) 0.000 5.360 ( 0.000 0.000 -0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.516 ( 0.000 0.000 0.000) 0.000 5.516 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.727 ( -0.000 0.000 -0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 5.743 ( 0.000 0.000 0.000) 0.000 5.743 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 -0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.109 ( 0.000 0.000 -0.000) 0.000 6.109 ( 0.000 0.000 0.000) 0.000 6.447 ( 0.000 0.000 -0.000) 0.000 6.447 ( 0.000 0.000 -0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.574 ( 0.000 0.000 0.000) 0.000 6.574 ( 0.000 0.000 0.000) 0.000 6.754 ( -0.000 0.000 0.000) 0.000 6.754 ( 0.000 0.000 0.000) 0.000 7.341 ( 0.000 -0.000 0.000) 0.000 7.341 ( -0.000 0.000 0.000) 0.000 7.352 ( 0.000 0.000 0.000) 0.000 7.352 ( 0.000 0.000 0.000) 0.000 7.384 ( 0.000 0.000 -0.000) 0.000 7.384 ( 0.000 0.000 -0.000) 0.000 7.465 ( 0.000 0.000 -0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 11.161 ( 0.000 0.000 0.000) 0.000 11.161 ( 0.000 0.000 0.000) 0.000 11.915 ( 0.000 0.000 0.000) 0.000 11.915 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10752 10.0 8.364 8.871 3.904 0.000 0.000 0.000 3/10752 20.0 2.467 2.689 1.298 0.000 0.000 0.000 3/10752 30.0 1.458 1.565 0.777 0.000 0.000 0.000 3/10752 40.0 1.055 1.116 0.565 0.000 0.000 0.000 3/10752 50.0 0.833 0.871 0.449 0.000 0.000 0.000 3/10752 60.0 0.691 0.717 0.377 0.000 0.000 0.000 3/10752 70.0 0.592 0.611 0.327 0.000 0.000 0.000 3/10752 80.0 0.518 0.533 0.291 0.000 0.000 0.000 3/10752 90.0 0.462 0.473 0.262 0.000 0.000 0.000 3/10752 100.0 0.416 0.426 0.240 0.000 0.000 0.000 3/10752 110.0 0.379 0.388 0.221 0.000 0.000 0.000 3/10752 120.0 0.348 0.356 0.205 0.000 0.000 0.000 3/10752 130.0 0.322 0.329 0.191 0.000 0.000 0.000 3/10752 140.0 0.299 0.306 0.179 0.000 0.000 0.000 3/10752 150.0 0.280 0.286 0.168 0.000 0.000 0.000 3/10752 160.0 0.263 0.268 0.159 0.000 0.000 0.000 3/10752 170.0 0.247 0.253 0.151 0.000 0.000 0.000 3/10752 180.0 0.234 0.239 0.143 0.000 0.000 0.000 3/10752 190.0 0.222 0.227 0.136 0.000 0.000 0.000 3/10752 200.0 0.211 0.216 0.130 0.000 0.000 0.000 3/10752 210.0 0.201 0.205 0.124 0.000 0.000 0.000 3/10752 220.0 0.192 0.196 0.119 0.000 0.000 0.000 3/10752 230.0 0.184 0.188 0.114 0.000 0.000 0.000 3/10752 240.0 0.176 0.180 0.110 0.000 0.000 0.000 3/10752 250.0 0.169 0.173 0.105 0.000 0.000 0.000 3/10752 260.0 0.163 0.166 0.102 0.000 0.000 0.000 3/10752 270.0 0.157 0.160 0.098 0.000 0.000 0.000 3/10752 280.0 0.151 0.155 0.095 0.000 0.000 0.000 3/10752 290.0 0.146 0.149 0.092 0.000 0.000 0.000 3/10752 300.0 0.141 0.144 0.089 0.000 0.000 0.000 3/10752 310.0 0.137 0.140 0.086 0.000 0.000 0.000 3/10752 320.0 0.132 0.135 0.083 0.000 0.000 0.000 3/10752 330.0 0.128 0.131 0.081 0.000 0.000 0.000 3/10752 340.0 0.125 0.128 0.079 0.000 0.000 0.000 3/10752 350.0 0.121 0.124 0.076 0.000 0.000 0.000 3/10752 360.0 0.118 0.121 0.074 0.000 0.000 0.000 3/10752 370.0 0.115 0.117 0.072 0.000 0.000 0.000 3/10752 380.0 0.112 0.114 0.071 0.000 0.000 0.000 3/10752 390.0 0.109 0.111 0.069 0.000 0.000 0.000 3/10752 400.0 0.106 0.109 0.067 0.000 0.000 0.000 3/10752 410.0 0.103 0.106 0.065 0.000 0.000 0.000 3/10752 420.0 0.101 0.103 0.064 0.000 0.000 0.000 3/10752 430.0 0.099 0.101 0.063 0.000 0.000 0.000 3/10752 440.0 0.096 0.099 0.061 0.000 0.000 0.000 3/10752 450.0 0.094 0.097 0.060 0.000 0.000 0.000 3/10752 460.0 0.092 0.094 0.059 0.000 0.000 0.000 3/10752 470.0 0.090 0.092 0.057 0.000 0.000 0.000 3/10752 480.0 0.088 0.091 0.056 0.000 0.000 0.000 3/10752 490.0 0.087 0.089 0.055 0.000 0.000 0.000 3/10752 500.0 0.085 0.087 0.054 0.000 0.000 0.000 3/10752 510.0 0.083 0.085 0.053 0.000 0.000 0.000 3/10752 520.0 0.082 0.084 0.052 0.000 0.000 0.000 3/10752 530.0 0.080 0.082 0.051 0.000 0.000 0.000 3/10752 540.0 0.079 0.080 0.050 0.000 0.000 0.000 3/10752 550.0 0.077 0.079 0.049 0.000 0.000 0.000 3/10752 560.0 0.076 0.078 0.048 0.000 0.000 0.000 3/10752 570.0 0.074 0.076 0.047 0.000 0.000 0.000 3/10752 580.0 0.073 0.075 0.047 0.000 0.000 0.000 3/10752 590.0 0.072 0.074 0.046 0.000 0.000 0.000 3/10752 600.0 0.071 0.072 0.045 0.000 0.000 0.000 3/10752 610.0 0.070 0.071 0.044 0.000 0.000 0.000 3/10752 620.0 0.068 0.070 0.044 0.000 0.000 0.000 3/10752 630.0 0.067 0.069 0.043 0.000 0.000 0.000 3/10752 640.0 0.066 0.068 0.042 0.000 0.000 0.000 3/10752 650.0 0.065 0.067 0.042 0.000 0.000 0.000 3/10752 660.0 0.064 0.066 0.041 0.000 0.000 0.000 3/10752 670.0 0.063 0.065 0.040 0.000 0.000 0.000 3/10752 680.0 0.062 0.064 0.040 0.000 0.000 0.000 3/10752 690.0 0.062 0.063 0.039 0.000 0.000 0.000 3/10752 700.0 0.061 0.062 0.039 0.000 0.000 0.000 3/10752 710.0 0.060 0.061 0.038 0.000 0.000 0.000 3/10752 720.0 0.059 0.060 0.038 0.000 0.000 0.000 3/10752 730.0 0.058 0.060 0.037 0.000 0.000 0.000 3/10752 740.0 0.057 0.059 0.037 0.000 0.000 0.000 3/10752 750.0 0.057 0.058 0.036 0.000 0.000 0.000 3/10752 760.0 0.056 0.057 0.036 0.000 0.000 0.000 3/10752 770.0 0.055 0.056 0.035 0.000 0.000 0.000 3/10752 780.0 0.054 0.056 0.035 0.000 0.000 0.000 3/10752 790.0 0.054 0.055 0.034 0.000 0.000 0.000 3/10752 800.0 0.053 0.054 0.034 0.000 0.000 0.000 3/10752 810.0 0.052 0.054 0.033 0.000 0.000 0.000 3/10752 820.0 0.052 0.053 0.033 0.000 0.000 0.000 3/10752 830.0 0.051 0.052 0.033 0.000 0.000 0.000 3/10752 840.0 0.051 0.052 0.032 0.000 0.000 0.000 3/10752 850.0 0.050 0.051 0.032 0.000 0.000 0.000 3/10752 860.0 0.049 0.051 0.032 0.000 0.000 0.000 3/10752 870.0 0.049 0.050 0.031 0.000 0.000 0.000 3/10752 880.0 0.048 0.049 0.031 0.000 0.000 0.000 3/10752 890.0 0.048 0.049 0.030 0.000 0.000 0.000 3/10752 900.0 0.047 0.048 0.030 0.000 0.000 0.000 3/10752 910.0 0.047 0.048 0.030 0.000 0.000 0.000 3/10752 920.0 0.046 0.047 0.029 0.000 0.000 0.000 3/10752 930.0 0.046 0.047 0.029 0.000 0.000 0.000 3/10752 940.0 0.045 0.046 0.029 0.000 0.000 0.000 3/10752 950.0 0.045 0.046 0.029 0.000 0.000 0.000 3/10752 960.0 0.044 0.045 0.028 0.000 0.000 0.000 3/10752 970.0 0.044 0.045 0.028 0.000 0.000 0.000 3/10752 980.0 0.043 0.044 0.028 0.000 0.000 0.000 3/10752 990.0 0.043 0.044 0.027 0.000 0.000 0.000 3/10752 1000.0 0.042 0.044 0.027 0.000 0.000 0.000 3/10752 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:40:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|