----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:14:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.830665471765171 0.000000000000000 0.000000000000000 b 0.000000000000000 7.115941200000000 0.000000000000000 c -5.270434741762136 0.000000000000000 13.566216967981097 Atomic positions (fractional): *1 K 0.08837306575890 0.46734108407148 0.71731670552593 39.098 *2 K 0.39881707128282 0.04198995011942 0.12521432240043 39.098 3 K 0.08837306575890 0.03265891592852 0.21731670552593 39.098 4 K 0.60118292871718 0.95801004988058 0.87478567759957 39.098 5 K 0.91162693424110 0.96734108407148 0.78268329447407 39.098 6 K 0.91162693424110 0.53265891592852 0.28268329447407 39.098 7 K 0.60118292871718 0.54198995011942 0.37478567759957 39.098 8 K 0.39881707128282 0.45801004988058 0.62521432240043 39.098 *9 Hg 0.75943871888782 0.37990685808928 0.02788093455632 200.590 10 Hg 0.75943871888782 0.12009314191072 0.52788093455632 200.590 11 Hg 0.24056128111218 0.62009314191072 0.97211906544368 200.590 12 Hg 0.24056128111218 0.87990685808928 0.47211906544368 200.590 *13 P 0.54058338832041 0.95774705290759 0.58185055834183 30.974 *14 P 0.97835770250141 0.38738760123514 0.93968382733079 30.974 15 P 0.02164229749859 0.88738760123514 0.56031617266921 30.974 16 P 0.02164229749859 0.61261239876486 0.06031617266921 30.974 17 P 0.45941661167959 0.04225294709240 0.41814944165817 30.974 18 P 0.54058338832041 0.54225294709241 0.08185055834183 30.974 19 P 0.45941661167959 0.45774705290759 0.91814944165817 30.974 20 P 0.97835770250141 0.11261239876486 0.43968382733079 30.974 *21 Se 0.09837305072658 0.84762187186231 0.00286942047231 78.960 *22 Se 0.13262889590064 0.00128100755662 0.69866710865147 78.960 *23 Se 0.59395949159235 0.02349320678975 0.35676923762768 78.960 24 Se 0.40604050840765 0.97650679321026 0.64323076237232 78.960 *25 Se 0.14037966999381 0.27765636733956 0.93754914192707 78.960 *26 Se 0.61613863525123 0.81722530284184 0.09780074672546 78.960 27 Se 0.90162694927342 0.15237812813769 0.99713057952769 78.960 *28 Se 0.66007335054413 0.19116398402453 0.65274708027717 78.960 29 Se 0.38386136474877 0.18277469715816 0.90219925327454 78.960 30 Se 0.86737110409936 0.99871899244338 0.30133289134853 78.960 31 Se 0.09837305072658 0.65237812813769 0.50286942047231 78.960 32 Se 0.61613863525123 0.68277469715816 0.59780074672546 78.960 33 Se 0.66007335054413 0.30883601597547 0.15274708027717 78.960 34 Se 0.33992664945587 0.69116398402453 0.84725291972283 78.960 35 Se 0.90162694927342 0.34762187186231 0.49713057952769 78.960 36 Se 0.86737110409936 0.50128100755662 0.80133289134853 78.960 37 Se 0.40604050840765 0.52349320678974 0.14323076237232 78.960 38 Se 0.13262889590064 0.49871899244338 0.19866710865147 78.960 39 Se 0.33992664945587 0.80883601597547 0.34725291972283 78.960 40 Se 0.59395949159235 0.47650679321026 0.85676923762768 78.960 41 Se 0.85962033000619 0.77765636733956 0.56245085807293 78.960 42 Se 0.85962033000619 0.72234363266044 0.06245085807293 78.960 43 Se 0.38386136474877 0.31722530284184 0.40219925327454 78.960 44 Se 0.14037966999381 0.22234363266044 0.43754914192707 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.830665471765171 0.000000000000000 0.000000000000000 b 0.000000000000000 7.115941200000000 0.000000000000000 c -5.270434741762136 0.000000000000000 13.566216967981097 Atomic positions (fractional): *1 K 0.08837306575890 0.46734108407148 0.71731670552593 39.098 > 1 *2 K 0.39881707128282 0.04198995011942 0.12521432240043 39.098 > 2 3 K 0.08837306575890 0.03265891592852 0.21731670552593 39.098 > 3 4 K 0.60118292871718 0.95801004988058 0.87478567759957 39.098 > 4 5 K 0.91162693424110 0.96734108407148 0.78268329447407 39.098 > 5 6 K 0.91162693424110 0.53265891592852 0.28268329447407 39.098 > 6 7 K 0.60118292871718 0.54198995011942 0.37478567759957 39.098 > 7 8 K 0.39881707128282 0.45801004988058 0.62521432240043 39.098 > 8 *9 Hg 0.75943871888782 0.37990685808928 0.02788093455632 200.590 > 9 10 Hg 0.75943871888782 0.12009314191072 0.52788093455632 200.590 > 10 11 Hg 0.24056128111218 0.62009314191072 0.97211906544368 200.590 > 11 12 Hg 0.24056128111218 0.87990685808928 0.47211906544368 200.590 > 12 *13 P 0.54058338832041 0.95774705290759 0.58185055834183 30.974 > 13 *14 P 0.97835770250141 0.38738760123514 0.93968382733079 30.974 > 14 15 P 0.02164229749859 0.88738760123514 0.56031617266921 30.974 > 15 16 P 0.02164229749859 0.61261239876486 0.06031617266921 30.974 > 16 17 P 0.45941661167959 0.04225294709240 0.41814944165817 30.974 > 17 18 P 0.54058338832041 0.54225294709241 0.08185055834183 30.974 > 18 19 P 0.45941661167959 0.45774705290759 0.91814944165817 30.974 > 19 20 P 0.97835770250141 0.11261239876486 0.43968382733079 30.974 > 20 *21 Se 0.09837305072658 0.84762187186231 0.00286942047231 78.960 > 21 *22 Se 0.13262889590064 0.00128100755662 0.69866710865147 78.960 > 22 *23 Se 0.59395949159235 0.02349320678975 0.35676923762768 78.960 > 23 24 Se 0.40604050840765 0.97650679321026 0.64323076237232 78.960 > 24 *25 Se 0.14037966999381 0.27765636733956 0.93754914192707 78.960 > 25 *26 Se 0.61613863525123 0.81722530284184 0.09780074672546 78.960 > 26 27 Se 0.90162694927342 0.15237812813769 0.99713057952769 78.960 > 27 *28 Se 0.66007335054413 0.19116398402453 0.65274708027717 78.960 > 28 29 Se 0.38386136474877 0.18277469715816 0.90219925327454 78.960 > 29 30 Se 0.86737110409936 0.99871899244338 0.30133289134853 78.960 > 30 31 Se 0.09837305072658 0.65237812813769 0.50286942047231 78.960 > 31 32 Se 0.61613863525123 0.68277469715816 0.59780074672546 78.960 > 32 33 Se 0.66007335054413 0.30883601597547 0.15274708027717 78.960 > 33 34 Se 0.33992664945587 0.69116398402453 0.84725291972283 78.960 > 34 35 Se 0.90162694927342 0.34762187186231 0.49713057952769 78.960 > 35 36 Se 0.86737110409936 0.50128100755662 0.80133289134853 78.960 > 36 37 Se 0.40604050840765 0.52349320678974 0.14323076237232 78.960 > 37 38 Se 0.13262889590064 0.49871899244338 0.19866710865147 78.960 > 38 39 Se 0.33992664945587 0.80883601597547 0.34725291972283 78.960 > 39 40 Se 0.59395949159235 0.47650679321026 0.85676923762768 78.960 > 40 41 Se 0.85962033000619 0.77765636733956 0.56245085807293 78.960 > 41 42 Se 0.85962033000619 0.72234363266044 0.06245085807293 78.960 > 42 43 Se 0.38386136474877 0.31722530284184 0.40219925327454 78.960 > 43 44 Se 0.14037966999381 0.22234363266044 0.43754914192707 78.960 > 44 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.830665471765171 0.000000000000000 0.000000000000000 b 0.000000000000000 14.231882400000000 0.000000000000000 c -5.270434741762136 0.000000000000000 13.566216967981097 Atomic positions (fractional): *1 K 0.08837306575890 0.23367054203574 0.71731670552593 39.098 > 1 2 K 0.08837306575890 0.73367054203574 0.71731670552593 39.098 > 1 *3 K 0.39881707128282 0.02099497505971 0.12521432240043 39.098 > 2 4 K 0.39881707128282 0.52099497505971 0.12521432240043 39.098 > 2 5 K 0.08837306575890 0.01632945796426 0.21731670552593 39.098 > 3 6 K 0.08837306575890 0.51632945796426 0.21731670552593 39.098 > 3 7 K 0.60118292871718 0.47900502494029 0.87478567759957 39.098 > 4 8 K 0.60118292871718 0.97900502494029 0.87478567759957 39.098 > 4 9 K 0.91162693424110 0.48367054203574 0.78268329447407 39.098 > 5 10 K 0.91162693424110 0.98367054203574 0.78268329447407 39.098 > 5 11 K 0.91162693424110 0.26632945796426 0.28268329447407 39.098 > 6 12 K 0.91162693424110 0.76632945796426 0.28268329447407 39.098 > 6 13 K 0.60118292871718 0.27099497505971 0.37478567759957 39.098 > 7 14 K 0.60118292871718 0.77099497505971 0.37478567759957 39.098 > 7 15 K 0.39881707128282 0.22900502494029 0.62521432240043 39.098 > 8 16 K 0.39881707128282 0.72900502494029 0.62521432240043 39.098 > 8 *17 Hg 0.75943871888782 0.18995342904464 0.02788093455632 200.590 > 9 18 Hg 0.75943871888782 0.68995342904464 0.02788093455632 200.590 > 9 19 Hg 0.75943871888782 0.06004657095536 0.52788093455632 200.590 > 10 20 Hg 0.75943871888782 0.56004657095536 0.52788093455632 200.590 > 10 21 Hg 0.24056128111218 0.31004657095536 0.97211906544368 200.590 > 11 22 Hg 0.24056128111218 0.81004657095536 0.97211906544368 200.590 > 11 23 Hg 0.24056128111218 0.43995342904464 0.47211906544368 200.590 > 12 24 Hg 0.24056128111218 0.93995342904464 0.47211906544368 200.590 > 12 *25 P 0.54058338832041 0.47887352645380 0.58185055834183 30.974 > 13 26 P 0.54058338832041 0.97887352645380 0.58185055834183 30.974 > 13 *27 P 0.97835770250141 0.19369380061757 0.93968382733079 30.974 > 14 28 P 0.97835770250141 0.69369380061757 0.93968382733079 30.974 > 14 29 P 0.02164229749859 0.44369380061757 0.56031617266921 30.974 > 15 30 P 0.02164229749859 0.94369380061757 0.56031617266921 30.974 > 15 31 P 0.02164229749859 0.30630619938243 0.06031617266921 30.974 > 16 32 P 0.02164229749859 0.80630619938243 0.06031617266921 30.974 > 16 33 P 0.45941661167959 0.02112647354620 0.41814944165817 30.974 > 17 34 P 0.45941661167959 0.52112647354620 0.41814944165817 30.974 > 17 35 P 0.54058338832041 0.27112647354620 0.08185055834183 30.974 > 18 36 P 0.54058338832041 0.77112647354620 0.08185055834183 30.974 > 18 37 P 0.45941661167959 0.22887352645380 0.91814944165817 30.974 > 19 38 P 0.45941661167959 0.72887352645380 0.91814944165817 30.974 > 19 39 P 0.97835770250141 0.05630619938243 0.43968382733079 30.974 > 20 40 P 0.97835770250141 0.55630619938243 0.43968382733079 30.974 > 20 *41 Se 0.09837305072658 0.42381093593116 0.00286942047231 78.960 > 21 42 Se 0.09837305072658 0.92381093593116 0.00286942047231 78.960 > 21 *43 Se 0.13262889590064 0.00064050377831 0.69866710865147 78.960 > 22 44 Se 0.13262889590064 0.50064050377831 0.69866710865147 78.960 > 22 *45 Se 0.59395949159235 0.01174660339487 0.35676923762768 78.960 > 23 46 Se 0.59395949159235 0.51174660339487 0.35676923762768 78.960 > 23 47 Se 0.40604050840765 0.48825339660513 0.64323076237232 78.960 > 24 48 Se 0.40604050840765 0.98825339660513 0.64323076237232 78.960 > 24 *49 Se 0.14037966999381 0.13882818366978 0.93754914192707 78.960 > 25 50 Se 0.14037966999381 0.63882818366978 0.93754914192707 78.960 > 25 *51 Se 0.61613863525123 0.40861265142092 0.09780074672546 78.960 > 26 52 Se 0.61613863525123 0.90861265142092 0.09780074672546 78.960 > 26 53 Se 0.90162694927342 0.07618906406884 0.99713057952769 78.960 > 27 54 Se 0.90162694927342 0.57618906406884 0.99713057952769 78.960 > 27 *55 Se 0.66007335054413 0.09558199201226 0.65274708027717 78.960 > 28 56 Se 0.66007335054413 0.59558199201226 0.65274708027717 78.960 > 28 57 Se 0.38386136474877 0.09138734857908 0.90219925327454 78.960 > 29 58 Se 0.38386136474877 0.59138734857908 0.90219925327454 78.960 > 29 59 Se 0.86737110409936 0.49935949622169 0.30133289134853 78.960 > 30 60 Se 0.86737110409936 0.99935949622169 0.30133289134853 78.960 > 30 61 Se 0.09837305072658 0.32618906406884 0.50286942047231 78.960 > 31 62 Se 0.09837305072658 0.82618906406884 0.50286942047231 78.960 > 31 63 Se 0.61613863525123 0.34138734857908 0.59780074672546 78.960 > 32 64 Se 0.61613863525123 0.84138734857908 0.59780074672546 78.960 > 32 65 Se 0.66007335054413 0.15441800798774 0.15274708027717 78.960 > 33 66 Se 0.66007335054413 0.65441800798774 0.15274708027717 78.960 > 33 67 Se 0.33992664945587 0.34558199201226 0.84725291972283 78.960 > 34 68 Se 0.33992664945587 0.84558199201226 0.84725291972283 78.960 > 34 69 Se 0.90162694927342 0.17381093593116 0.49713057952769 78.960 > 35 70 Se 0.90162694927342 0.67381093593116 0.49713057952769 78.960 > 35 71 Se 0.86737110409936 0.25064050377831 0.80133289134853 78.960 > 36 72 Se 0.86737110409936 0.75064050377831 0.80133289134853 78.960 > 36 73 Se 0.40604050840765 0.26174660339487 0.14323076237232 78.960 > 37 74 Se 0.40604050840765 0.76174660339487 0.14323076237232 78.960 > 37 75 Se 0.13262889590064 0.24935949622169 0.19866710865147 78.960 > 38 76 Se 0.13262889590064 0.74935949622169 0.19866710865147 78.960 > 38 77 Se 0.33992664945587 0.40441800798774 0.34725291972283 78.960 > 39 78 Se 0.33992664945587 0.90441800798774 0.34725291972283 78.960 > 39 79 Se 0.59395949159235 0.23825339660513 0.85676923762768 78.960 > 40 80 Se 0.59395949159235 0.73825339660513 0.85676923762768 78.960 > 40 81 Se 0.85962033000619 0.38882818366978 0.56245085807293 78.960 > 41 82 Se 0.85962033000619 0.88882818366978 0.56245085807293 78.960 > 41 83 Se 0.85962033000619 0.36117181633022 0.06245085807293 78.960 > 42 84 Se 0.85962033000619 0.86117181633022 0.06245085807293 78.960 > 42 85 Se 0.38386136474877 0.15861265142092 0.40219925327454 78.960 > 43 86 Se 0.38386136474877 0.65861265142092 0.40219925327454 78.960 > 43 87 Se 0.14037966999381 0.11117181633022 0.43754914192707 78.960 > 44 88 Se 0.14037966999381 0.61117181633022 0.43754914192707 78.960 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1665385 0.0000000 0.0898201 0.0000000 6.6366777 0.0000000 0.0898223 0.0000000 5.4986690 -------------------------- Born effective charges -------------------------- 1 K 1.0287324 0.0348343 -0.0594542 0.0624093 1.2471790 -0.1248960 0.0175107 -0.0006720 1.4902663 2 K 1.3028942 0.0112957 0.0226322 0.0242518 1.4559881 -0.1018205 -0.0776595 -0.1316446 1.3607677 3 K 1.0287324 -0.0348343 -0.0594542 -0.0624093 1.2471790 0.1248960 0.0175107 0.0006720 1.4902663 4 K 1.3028942 0.0112957 0.0226322 0.0242518 1.4559881 -0.1018205 -0.0776595 -0.1316446 1.3607677 5 K 1.0287324 -0.0348343 -0.0594542 -0.0624093 1.2471790 0.1248960 0.0175107 0.0006720 1.4902663 6 K 1.0287324 0.0348343 -0.0594542 0.0624093 1.2471790 -0.1248960 0.0175107 -0.0006720 1.4902663 7 K 1.3028942 -0.0112957 0.0226322 -0.0242518 1.4559881 0.1018205 -0.0776595 0.1316446 1.3607677 8 K 1.3028942 -0.0112957 0.0226322 -0.0242518 1.4559881 0.1018205 -0.0776595 0.1316446 1.3607677 9 Hg 3.1449046 0.1147264 0.3289836 -0.0414627 1.6525753 0.2206237 -0.0959551 0.0504397 1.3283126 10 Hg 3.1449046 -0.1147264 0.3289836 0.0414627 1.6525753 -0.2206237 -0.0959551 -0.0504397 1.3283126 11 Hg 3.1449046 0.1147264 0.3289836 -0.0414627 1.6525753 0.2206237 -0.0959551 0.0504397 1.3283126 12 Hg 3.1449046 -0.1147264 0.3289836 0.0414627 1.6525753 -0.2206237 -0.0959551 -0.0504397 1.3283126 13 P 2.7219614 -0.5944506 0.0406148 -0.0376998 1.9129166 0.0890534 -0.0067473 -0.3803031 0.5323845 14 P 1.9208337 -0.0398098 0.2911335 -0.0370806 0.6723826 0.0005488 0.2785032 -0.6953919 2.1500974 15 P 1.9208337 0.0398098 0.2911335 0.0370806 0.6723826 -0.0005488 0.2785032 0.6953919 2.1500974 16 P 1.9208337 -0.0398098 0.2911335 -0.0370806 0.6723826 0.0005488 0.2785032 -0.6953919 2.1500974 17 P 2.7219614 -0.5944506 0.0406148 -0.0376998 1.9129166 0.0890534 -0.0067473 -0.3803031 0.5323845 18 P 2.7219614 0.5944506 0.0406148 0.0376998 1.9129166 -0.0890534 -0.0067473 0.3803031 0.5323845 19 P 2.7219614 0.5944506 0.0406148 0.0376998 1.9129166 -0.0890534 -0.0067473 0.3803031 0.5323845 20 P 1.9208337 0.0398098 0.2911335 0.0370806 0.6723826 -0.0005488 0.2785032 0.6953919 2.1500974 21 Se -1.9881540 -0.0630138 0.2915210 0.2079101 -0.4636248 -0.4687926 0.1488333 0.0219630 -1.0576404 22 Se -1.1397759 -0.0551227 -0.5234068 0.1671198 -0.9618620 0.0725444 -0.3272738 -0.1708340 -2.1642205 23 Se -2.1878291 -0.0898014 -0.3711652 -0.1905582 -0.7871323 -0.0295978 -0.0975412 -0.0370266 -1.2347445 24 Se -2.1878291 -0.0898014 -0.3711652 -0.1905582 -0.7871323 -0.0295978 -0.0975412 -0.0370266 -1.2347445 25 Se -1.0353325 -0.3616496 -0.2461891 -0.1731681 -1.8437538 -0.2635406 -0.1897614 0.0196489 -0.8559298 26 Se -1.9355611 -0.7423170 -0.1110194 -0.4545893 -1.5976962 -0.1320370 -0.0865758 -0.5259919 -0.8427607 27 Se -1.9881540 -0.0630138 0.2915210 0.2079101 -0.4636248 -0.4687926 0.1488333 0.0219630 -1.0576404 28 Se -1.8326736 -0.0778748 0.3363496 -0.0918803 -1.2869725 -0.1503274 0.4366668 0.2261521 -0.7065327 29 Se -1.9355611 -0.7423170 -0.1110194 -0.4545893 -1.5976962 -0.1320370 -0.0865758 -0.5259919 -0.8427607 30 Se -1.1397759 -0.0551227 -0.5234068 0.1671198 -0.9618620 0.0725444 -0.3272738 -0.1708340 -2.1642205 31 Se -1.9881540 0.0630138 0.2915210 -0.2079101 -0.4636248 0.4687926 0.1488333 -0.0219630 -1.0576404 32 Se -1.9355611 0.7423170 -0.1110194 0.4545893 -1.5976962 0.1320370 -0.0865758 0.5259919 -0.8427607 33 Se -1.8326736 0.0778748 0.3363496 0.0918803 -1.2869725 0.1503274 0.4366668 -0.2261521 -0.7065327 34 Se -1.8326736 0.0778748 0.3363496 0.0918803 -1.2869725 0.1503274 0.4366668 -0.2261521 -0.7065327 35 Se -1.9881540 0.0630138 0.2915210 -0.2079101 -0.4636248 0.4687926 0.1488333 -0.0219630 -1.0576404 36 Se -1.1397759 0.0551227 -0.5234068 -0.1671198 -0.9618620 -0.0725444 -0.3272738 0.1708340 -2.1642205 37 Se -2.1878291 0.0898014 -0.3711652 0.1905582 -0.7871323 0.0295978 -0.0975412 0.0370266 -1.2347445 38 Se -1.1397759 0.0551227 -0.5234068 -0.1671198 -0.9618620 -0.0725444 -0.3272738 0.1708340 -2.1642205 39 Se -1.8326736 -0.0778748 0.3363496 -0.0918803 -1.2869725 -0.1503274 0.4366668 0.2261521 -0.7065327 40 Se -2.1878291 0.0898014 -0.3711652 0.1905582 -0.7871323 0.0295978 -0.0975412 0.0370266 -1.2347445 41 Se -1.0353325 0.3616496 -0.2461891 0.1731681 -1.8437538 0.2635406 -0.1897614 -0.0196489 -0.8559298 42 Se -1.0353325 -0.3616496 -0.2461891 -0.1731681 -1.8437538 -0.2635406 -0.1897614 0.0196489 -0.8559298 43 Se -1.9355611 0.7423170 -0.1110194 0.4545893 -1.5976962 0.1320370 -0.0865758 0.5259919 -0.8427607 44 Se -1.0353325 0.3616496 -0.2461891 0.1731681 -1.8437538 0.2635406 -0.1897614 -0.0196489 -0.8559298 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4455 Number of blocks in projector: 4455 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: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 446 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 446 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 968 / 968 (1) 453 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4455, 4357), data: False |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (968, 947), data: False |-- (968, 15), data: (968, 36) @ (36, 15) |-- (468, 453), data: True |-- (500, 479), data: False |-- (500, 19), data: (500, 40) @ (40, 19) |-- (250, 231), data: True |-- (250, 229), data: True |-- (968, 946), data: False |-- (968, 22), data: (968, 44) @ (44, 22) |-- (468, 446), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True |-- (968, 946), data: False |-- (968, 22), data: (968, 44) @ (44, 22) |-- (468, 446), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1360 - Time: 0.916 Solver_block: 200 / 1360 - Time: 0.824 Solver_block: 300 / 1360 - Time: 0.820 Solver_block: 400 / 1360 - Time: 0.763 Solver_block: 500 / 1360 - Time: 0.799 Solver_block: 600 / 1360 - Time: 0.807 Solver_block: 700 / 1360 - Time: 0.809 Solver_block: 800 / 1360 - Time: 0.807 Solver_block: 900 / 1360 - Time: 0.809 Solver_block: 1000 / 1360 - Time: 0.807 Solver_block: 1100 / 1360 - Time: 0.812 Solver_block: 1200 / 1360 - Time: 0.812 Solver_block: 1300 / 1360 - Time: 0.815 Solver_block: 1360 / 1360 - Time: 0.546 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.433 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4455 Number of blocks in projector: 4455 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: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 446 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 446 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 968 / 968 (1) 453 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4455, 4357), data: False |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (968, 947), data: False |-- (968, 15), data: (968, 36) @ (36, 15) |-- (468, 453), data: True |-- (500, 479), data: False |-- (500, 19), data: (500, 40) @ (40, 19) |-- (250, 231), data: True |-- (250, 229), data: True |-- (968, 946), data: False |-- (968, 22), data: (968, 44) @ (44, 22) |-- (468, 446), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True |-- (968, 946), data: False |-- (968, 22), data: (968, 44) @ (44, 22) |-- (468, 446), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:15:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:15:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.830665471765171 0.000000000000000 0.000000000000000 b 0.000000000000000 7.115941200000000 0.000000000000000 c -5.270434741762136 0.000000000000000 13.566216967981097 Atomic positions (fractional): 1 K 0.08837306575890 0.46734108407148 0.71731670552593 39.098 2 K 0.39881707128282 0.04198995011942 0.12521432240043 39.098 3 K 0.08837306575890 0.03265891592852 0.21731670552593 39.098 4 K 0.60118292871718 0.95801004988058 0.87478567759957 39.098 5 K 0.91162693424110 0.96734108407148 0.78268329447407 39.098 6 K 0.91162693424110 0.53265891592852 0.28268329447407 39.098 7 K 0.60118292871718 0.54198995011942 0.37478567759957 39.098 8 K 0.39881707128282 0.45801004988058 0.62521432240043 39.098 9 Hg 0.75943871888782 0.37990685808928 0.02788093455632 200.590 10 Hg 0.75943871888782 0.12009314191072 0.52788093455632 200.590 11 Hg 0.24056128111218 0.62009314191072 0.97211906544368 200.590 12 Hg 0.24056128111218 0.87990685808928 0.47211906544368 200.590 13 P 0.54058338832041 0.95774705290759 0.58185055834183 30.974 14 P 0.97835770250141 0.38738760123514 0.93968382733079 30.974 15 P 0.02164229749859 0.88738760123514 0.56031617266921 30.974 16 P 0.02164229749859 0.61261239876486 0.06031617266921 30.974 17 P 0.45941661167959 0.04225294709240 0.41814944165817 30.974 18 P 0.54058338832041 0.54225294709241 0.08185055834183 30.974 19 P 0.45941661167959 0.45774705290759 0.91814944165817 30.974 20 P 0.97835770250141 0.11261239876486 0.43968382733079 30.974 21 Se 0.09837305072658 0.84762187186231 0.00286942047231 78.960 22 Se 0.13262889590064 0.00128100755662 0.69866710865147 78.960 23 Se 0.59395949159235 0.02349320678975 0.35676923762768 78.960 24 Se 0.40604050840765 0.97650679321026 0.64323076237232 78.960 25 Se 0.14037966999381 0.27765636733956 0.93754914192707 78.960 26 Se 0.61613863525123 0.81722530284184 0.09780074672546 78.960 27 Se 0.90162694927342 0.15237812813769 0.99713057952769 78.960 28 Se 0.66007335054413 0.19116398402453 0.65274708027717 78.960 29 Se 0.38386136474877 0.18277469715816 0.90219925327454 78.960 30 Se 0.86737110409936 0.99871899244338 0.30133289134853 78.960 31 Se 0.09837305072658 0.65237812813769 0.50286942047231 78.960 32 Se 0.61613863525123 0.68277469715816 0.59780074672546 78.960 33 Se 0.66007335054413 0.30883601597547 0.15274708027717 78.960 34 Se 0.33992664945587 0.69116398402453 0.84725291972283 78.960 35 Se 0.90162694927342 0.34762187186231 0.49713057952769 78.960 36 Se 0.86737110409936 0.50128100755662 0.80133289134853 78.960 37 Se 0.40604050840765 0.52349320678974 0.14323076237232 78.960 38 Se 0.13262889590064 0.49871899244338 0.19866710865147 78.960 39 Se 0.33992664945587 0.80883601597547 0.34725291972283 78.960 40 Se 0.59395949159235 0.47650679321026 0.85676923762768 78.960 41 Se 0.85962033000619 0.77765636733956 0.56245085807293 78.960 42 Se 0.85962033000619 0.72234363266044 0.06245085807293 78.960 43 Se 0.38386136474877 0.31722530284184 0.40219925327454 78.960 44 Se 0.14037966999381 0.22234363266044 0.43754914192707 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.830665471765171 0.000000000000000 0.000000000000000 b 0.000000000000000 14.231882400000000 0.000000000000000 c -5.270434741762136 0.000000000000000 13.566216967981097 Atomic positions (fractional): 1 K 0.08837306575890 0.23367054203574 0.71731670552593 39.098 > 1 2 K 0.08837306575890 0.73367054203574 0.71731670552593 39.098 > 1 3 K 0.39881707128282 0.02099497505971 0.12521432240043 39.098 > 3 4 K 0.39881707128282 0.52099497505971 0.12521432240043 39.098 > 3 5 K 0.08837306575890 0.01632945796426 0.21731670552593 39.098 > 5 6 K 0.08837306575890 0.51632945796426 0.21731670552593 39.098 > 5 7 K 0.60118292871718 0.47900502494029 0.87478567759957 39.098 > 7 8 K 0.60118292871718 0.97900502494029 0.87478567759957 39.098 > 7 9 K 0.91162693424110 0.48367054203574 0.78268329447407 39.098 > 9 10 K 0.91162693424110 0.98367054203574 0.78268329447407 39.098 > 9 11 K 0.91162693424110 0.26632945796426 0.28268329447407 39.098 > 11 12 K 0.91162693424110 0.76632945796426 0.28268329447407 39.098 > 11 13 K 0.60118292871718 0.27099497505971 0.37478567759957 39.098 > 13 14 K 0.60118292871718 0.77099497505971 0.37478567759957 39.098 > 13 15 K 0.39881707128282 0.22900502494029 0.62521432240043 39.098 > 15 16 K 0.39881707128282 0.72900502494029 0.62521432240043 39.098 > 15 17 Hg 0.75943871888782 0.18995342904464 0.02788093455632 200.590 > 17 18 Hg 0.75943871888782 0.68995342904464 0.02788093455632 200.590 > 17 19 Hg 0.75943871888782 0.06004657095536 0.52788093455632 200.590 > 19 20 Hg 0.75943871888782 0.56004657095536 0.52788093455632 200.590 > 19 21 Hg 0.24056128111218 0.31004657095536 0.97211906544368 200.590 > 21 22 Hg 0.24056128111218 0.81004657095536 0.97211906544368 200.590 > 21 23 Hg 0.24056128111218 0.43995342904464 0.47211906544368 200.590 > 23 24 Hg 0.24056128111218 0.93995342904464 0.47211906544368 200.590 > 23 25 P 0.54058338832041 0.47887352645380 0.58185055834183 30.974 > 25 26 P 0.54058338832041 0.97887352645380 0.58185055834183 30.974 > 25 27 P 0.97835770250141 0.19369380061757 0.93968382733079 30.974 > 27 28 P 0.97835770250141 0.69369380061757 0.93968382733079 30.974 > 27 29 P 0.02164229749859 0.44369380061757 0.56031617266921 30.974 > 29 30 P 0.02164229749859 0.94369380061757 0.56031617266921 30.974 > 29 31 P 0.02164229749859 0.30630619938243 0.06031617266921 30.974 > 31 32 P 0.02164229749859 0.80630619938243 0.06031617266921 30.974 > 31 33 P 0.45941661167959 0.02112647354620 0.41814944165817 30.974 > 33 34 P 0.45941661167959 0.52112647354620 0.41814944165817 30.974 > 33 35 P 0.54058338832041 0.27112647354620 0.08185055834183 30.974 > 35 36 P 0.54058338832041 0.77112647354620 0.08185055834183 30.974 > 35 37 P 0.45941661167959 0.22887352645380 0.91814944165817 30.974 > 37 38 P 0.45941661167959 0.72887352645380 0.91814944165817 30.974 > 37 39 P 0.97835770250141 0.05630619938243 0.43968382733079 30.974 > 39 40 P 0.97835770250141 0.55630619938243 0.43968382733079 30.974 > 39 41 Se 0.09837305072658 0.42381093593116 0.00286942047231 78.960 > 41 42 Se 0.09837305072658 0.92381093593116 0.00286942047231 78.960 > 41 43 Se 0.13262889590064 0.00064050377831 0.69866710865147 78.960 > 43 44 Se 0.13262889590064 0.50064050377831 0.69866710865147 78.960 > 43 45 Se 0.59395949159235 0.01174660339487 0.35676923762768 78.960 > 45 46 Se 0.59395949159235 0.51174660339487 0.35676923762768 78.960 > 45 47 Se 0.40604050840765 0.48825339660513 0.64323076237232 78.960 > 47 48 Se 0.40604050840765 0.98825339660513 0.64323076237232 78.960 > 47 49 Se 0.14037966999381 0.13882818366978 0.93754914192707 78.960 > 49 50 Se 0.14037966999381 0.63882818366978 0.93754914192707 78.960 > 49 51 Se 0.61613863525123 0.40861265142092 0.09780074672546 78.960 > 51 52 Se 0.61613863525123 0.90861265142092 0.09780074672546 78.960 > 51 53 Se 0.90162694927342 0.07618906406884 0.99713057952769 78.960 > 53 54 Se 0.90162694927342 0.57618906406884 0.99713057952769 78.960 > 53 55 Se 0.66007335054413 0.09558199201226 0.65274708027717 78.960 > 55 56 Se 0.66007335054413 0.59558199201226 0.65274708027717 78.960 > 55 57 Se 0.38386136474877 0.09138734857908 0.90219925327454 78.960 > 57 58 Se 0.38386136474877 0.59138734857908 0.90219925327454 78.960 > 57 59 Se 0.86737110409936 0.49935949622169 0.30133289134853 78.960 > 59 60 Se 0.86737110409936 0.99935949622169 0.30133289134853 78.960 > 59 61 Se 0.09837305072658 0.32618906406884 0.50286942047231 78.960 > 61 62 Se 0.09837305072658 0.82618906406884 0.50286942047231 78.960 > 61 63 Se 0.61613863525123 0.34138734857908 0.59780074672546 78.960 > 63 64 Se 0.61613863525123 0.84138734857908 0.59780074672546 78.960 > 63 65 Se 0.66007335054413 0.15441800798774 0.15274708027717 78.960 > 65 66 Se 0.66007335054413 0.65441800798774 0.15274708027717 78.960 > 65 67 Se 0.33992664945587 0.34558199201226 0.84725291972283 78.960 > 67 68 Se 0.33992664945587 0.84558199201226 0.84725291972283 78.960 > 67 69 Se 0.90162694927342 0.17381093593116 0.49713057952769 78.960 > 69 70 Se 0.90162694927342 0.67381093593116 0.49713057952769 78.960 > 69 71 Se 0.86737110409936 0.25064050377831 0.80133289134853 78.960 > 71 72 Se 0.86737110409936 0.75064050377831 0.80133289134853 78.960 > 71 73 Se 0.40604050840765 0.26174660339487 0.14323076237232 78.960 > 73 74 Se 0.40604050840765 0.76174660339487 0.14323076237232 78.960 > 73 75 Se 0.13262889590064 0.24935949622169 0.19866710865147 78.960 > 75 76 Se 0.13262889590064 0.74935949622169 0.19866710865147 78.960 > 75 77 Se 0.33992664945587 0.40441800798774 0.34725291972283 78.960 > 77 78 Se 0.33992664945587 0.90441800798774 0.34725291972283 78.960 > 77 79 Se 0.59395949159235 0.23825339660513 0.85676923762768 78.960 > 79 80 Se 0.59395949159235 0.73825339660513 0.85676923762768 78.960 > 79 81 Se 0.85962033000619 0.38882818366978 0.56245085807293 78.960 > 81 82 Se 0.85962033000619 0.88882818366978 0.56245085807293 78.960 > 81 83 Se 0.85962033000619 0.36117181633022 0.06245085807293 78.960 > 83 84 Se 0.85962033000619 0.86117181633022 0.06245085807293 78.960 > 83 85 Se 0.38386136474877 0.15861265142092 0.40219925327454 78.960 > 85 86 Se 0.38386136474877 0.65861265142092 0.40219925327454 78.960 > 85 87 Se 0.14037966999381 0.11117181633022 0.43754914192707 78.960 > 87 88 Se 0.14037966999381 0.61117181633022 0.43754914192707 78.960 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1665385 0.0000000 0.0898201 0.0000000 6.6366777 0.0000000 0.0898223 0.0000000 5.4986690 -------------------------- Born effective charges -------------------------- 1 K 1.0287324 0.0348343 -0.0594542 0.0624093 1.2471790 -0.1248960 0.0175107 -0.0006720 1.4902663 2 K 1.3028942 0.0112957 0.0226322 0.0242518 1.4559881 -0.1018205 -0.0776595 -0.1316446 1.3607677 3 K 1.0287324 -0.0348343 -0.0594542 -0.0624093 1.2471790 0.1248960 0.0175107 0.0006720 1.4902663 4 K 1.3028942 0.0112957 0.0226322 0.0242518 1.4559881 -0.1018205 -0.0776595 -0.1316446 1.3607677 5 K 1.0287324 -0.0348343 -0.0594542 -0.0624093 1.2471790 0.1248960 0.0175107 0.0006720 1.4902663 6 K 1.0287324 0.0348343 -0.0594542 0.0624093 1.2471790 -0.1248960 0.0175107 -0.0006720 1.4902663 7 K 1.3028942 -0.0112957 0.0226322 -0.0242518 1.4559881 0.1018205 -0.0776595 0.1316446 1.3607677 8 K 1.3028942 -0.0112957 0.0226322 -0.0242518 1.4559881 0.1018205 -0.0776595 0.1316446 1.3607677 9 Hg 3.1449046 0.1147264 0.3289836 -0.0414627 1.6525753 0.2206237 -0.0959551 0.0504397 1.3283126 10 Hg 3.1449046 -0.1147264 0.3289836 0.0414627 1.6525753 -0.2206237 -0.0959551 -0.0504397 1.3283126 11 Hg 3.1449046 0.1147264 0.3289836 -0.0414627 1.6525753 0.2206237 -0.0959551 0.0504397 1.3283126 12 Hg 3.1449046 -0.1147264 0.3289836 0.0414627 1.6525753 -0.2206237 -0.0959551 -0.0504397 1.3283126 13 P 2.7219614 -0.5944506 0.0406148 -0.0376998 1.9129166 0.0890534 -0.0067473 -0.3803031 0.5323845 14 P 1.9208337 -0.0398098 0.2911335 -0.0370806 0.6723826 0.0005488 0.2785032 -0.6953919 2.1500974 15 P 1.9208337 0.0398098 0.2911335 0.0370806 0.6723826 -0.0005488 0.2785032 0.6953919 2.1500974 16 P 1.9208337 -0.0398098 0.2911335 -0.0370806 0.6723826 0.0005488 0.2785032 -0.6953919 2.1500974 17 P 2.7219614 -0.5944506 0.0406148 -0.0376998 1.9129166 0.0890534 -0.0067473 -0.3803031 0.5323845 18 P 2.7219614 0.5944506 0.0406148 0.0376998 1.9129166 -0.0890534 -0.0067473 0.3803031 0.5323845 19 P 2.7219614 0.5944506 0.0406148 0.0376998 1.9129166 -0.0890534 -0.0067473 0.3803031 0.5323845 20 P 1.9208337 0.0398098 0.2911335 0.0370806 0.6723826 -0.0005488 0.2785032 0.6953919 2.1500974 21 Se -1.9881540 -0.0630138 0.2915210 0.2079101 -0.4636248 -0.4687926 0.1488333 0.0219630 -1.0576404 22 Se -1.1397759 -0.0551227 -0.5234068 0.1671198 -0.9618620 0.0725444 -0.3272738 -0.1708340 -2.1642205 23 Se -2.1878291 -0.0898014 -0.3711652 -0.1905582 -0.7871323 -0.0295978 -0.0975412 -0.0370266 -1.2347445 24 Se -2.1878291 -0.0898014 -0.3711652 -0.1905582 -0.7871323 -0.0295978 -0.0975412 -0.0370266 -1.2347445 25 Se -1.0353325 -0.3616496 -0.2461891 -0.1731681 -1.8437538 -0.2635406 -0.1897614 0.0196489 -0.8559298 26 Se -1.9355611 -0.7423170 -0.1110194 -0.4545893 -1.5976962 -0.1320370 -0.0865758 -0.5259919 -0.8427607 27 Se -1.9881540 -0.0630138 0.2915210 0.2079101 -0.4636248 -0.4687926 0.1488333 0.0219630 -1.0576404 28 Se -1.8326736 -0.0778748 0.3363496 -0.0918803 -1.2869725 -0.1503274 0.4366668 0.2261521 -0.7065327 29 Se -1.9355611 -0.7423170 -0.1110194 -0.4545893 -1.5976962 -0.1320370 -0.0865758 -0.5259919 -0.8427607 30 Se -1.1397759 -0.0551227 -0.5234068 0.1671198 -0.9618620 0.0725444 -0.3272738 -0.1708340 -2.1642205 31 Se -1.9881540 0.0630138 0.2915210 -0.2079101 -0.4636248 0.4687926 0.1488333 -0.0219630 -1.0576404 32 Se -1.9355611 0.7423170 -0.1110194 0.4545893 -1.5976962 0.1320370 -0.0865758 0.5259919 -0.8427607 33 Se -1.8326736 0.0778748 0.3363496 0.0918803 -1.2869725 0.1503274 0.4366668 -0.2261521 -0.7065327 34 Se -1.8326736 0.0778748 0.3363496 0.0918803 -1.2869725 0.1503274 0.4366668 -0.2261521 -0.7065327 35 Se -1.9881540 0.0630138 0.2915210 -0.2079101 -0.4636248 0.4687926 0.1488333 -0.0219630 -1.0576404 36 Se -1.1397759 0.0551227 -0.5234068 -0.1671198 -0.9618620 -0.0725444 -0.3272738 0.1708340 -2.1642205 37 Se -2.1878291 0.0898014 -0.3711652 0.1905582 -0.7871323 0.0295978 -0.0975412 0.0370266 -1.2347445 38 Se -1.1397759 0.0551227 -0.5234068 -0.1671198 -0.9618620 -0.0725444 -0.3272738 0.1708340 -2.1642205 39 Se -1.8326736 -0.0778748 0.3363496 -0.0918803 -1.2869725 -0.1503274 0.4366668 0.2261521 -0.7065327 40 Se -2.1878291 0.0898014 -0.3711652 0.1905582 -0.7871323 0.0295978 -0.0975412 0.0370266 -1.2347445 41 Se -1.0353325 0.3616496 -0.2461891 0.1731681 -1.8437538 0.2635406 -0.1897614 -0.0196489 -0.8559298 42 Se -1.0353325 -0.3616496 -0.2461891 -0.1731681 -1.8437538 -0.2635406 -0.1897614 0.0196489 -0.8559298 43 Se -1.9355611 0.7423170 -0.1110194 0.4545893 -1.5976962 0.1320370 -0.0865758 0.5259919 -0.8427607 44 Se -1.0353325 0.3616496 -0.2461891 0.1731681 -1.8437538 0.2635406 -0.1897614 -0.0196489 -0.8559298 ---------------------------------------------------------------------------- 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Computing fc3[ 27, 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Computing fc3[ 43, 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Computing fc3[ 45, 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Computing fc3[ 51, 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 18:15:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:15:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.830665471765171 0.000000000000000 0.000000000000000 b 0.000000000000000 7.115941200000000 0.000000000000000 c -5.270434741762136 0.000000000000000 13.566216967981097 Atomic positions (fractional): 1 K 0.08837306575890 0.46734108407148 0.71731670552593 39.098 2 K 0.39881707128282 0.04198995011942 0.12521432240043 39.098 3 K 0.08837306575890 0.03265891592852 0.21731670552593 39.098 4 K 0.60118292871718 0.95801004988058 0.87478567759957 39.098 5 K 0.91162693424110 0.96734108407148 0.78268329447407 39.098 6 K 0.91162693424110 0.53265891592852 0.28268329447407 39.098 7 K 0.60118292871718 0.54198995011942 0.37478567759957 39.098 8 K 0.39881707128282 0.45801004988058 0.62521432240043 39.098 9 Hg 0.75943871888782 0.37990685808928 0.02788093455632 200.590 10 Hg 0.75943871888782 0.12009314191072 0.52788093455632 200.590 11 Hg 0.24056128111218 0.62009314191072 0.97211906544368 200.590 12 Hg 0.24056128111218 0.87990685808928 0.47211906544368 200.590 13 P 0.54058338832041 0.95774705290759 0.58185055834183 30.974 14 P 0.97835770250141 0.38738760123514 0.93968382733079 30.974 15 P 0.02164229749859 0.88738760123514 0.56031617266921 30.974 16 P 0.02164229749859 0.61261239876486 0.06031617266921 30.974 17 P 0.45941661167959 0.04225294709240 0.41814944165817 30.974 18 P 0.54058338832041 0.54225294709241 0.08185055834183 30.974 19 P 0.45941661167959 0.45774705290759 0.91814944165817 30.974 20 P 0.97835770250141 0.11261239876486 0.43968382733079 30.974 21 Se 0.09837305072658 0.84762187186231 0.00286942047231 78.960 22 Se 0.13262889590064 0.00128100755662 0.69866710865147 78.960 23 Se 0.59395949159235 0.02349320678975 0.35676923762768 78.960 24 Se 0.40604050840765 0.97650679321026 0.64323076237232 78.960 25 Se 0.14037966999381 0.27765636733956 0.93754914192707 78.960 26 Se 0.61613863525123 0.81722530284184 0.09780074672546 78.960 27 Se 0.90162694927342 0.15237812813769 0.99713057952769 78.960 28 Se 0.66007335054413 0.19116398402453 0.65274708027717 78.960 29 Se 0.38386136474877 0.18277469715816 0.90219925327454 78.960 30 Se 0.86737110409936 0.99871899244338 0.30133289134853 78.960 31 Se 0.09837305072658 0.65237812813769 0.50286942047231 78.960 32 Se 0.61613863525123 0.68277469715816 0.59780074672546 78.960 33 Se 0.66007335054413 0.30883601597547 0.15274708027717 78.960 34 Se 0.33992664945587 0.69116398402453 0.84725291972283 78.960 35 Se 0.90162694927342 0.34762187186231 0.49713057952769 78.960 36 Se 0.86737110409936 0.50128100755662 0.80133289134853 78.960 37 Se 0.40604050840765 0.52349320678974 0.14323076237232 78.960 38 Se 0.13262889590064 0.49871899244338 0.19866710865147 78.960 39 Se 0.33992664945587 0.80883601597547 0.34725291972283 78.960 40 Se 0.59395949159235 0.47650679321026 0.85676923762768 78.960 41 Se 0.85962033000619 0.77765636733956 0.56245085807293 78.960 42 Se 0.85962033000619 0.72234363266044 0.06245085807293 78.960 43 Se 0.38386136474877 0.31722530284184 0.40219925327454 78.960 44 Se 0.14037966999381 0.22234363266044 0.43754914192707 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.830665471765171 0.000000000000000 0.000000000000000 b 0.000000000000000 14.231882400000000 0.000000000000000 c -5.270434741762136 0.000000000000000 13.566216967981097 Atomic positions (fractional): 1 K 0.08837306575890 0.23367054203574 0.71731670552593 39.098 > 1 2 K 0.08837306575890 0.73367054203574 0.71731670552593 39.098 > 1 3 K 0.39881707128282 0.02099497505971 0.12521432240043 39.098 > 3 4 K 0.39881707128282 0.52099497505971 0.12521432240043 39.098 > 3 5 K 0.08837306575890 0.01632945796426 0.21731670552593 39.098 > 5 6 K 0.08837306575890 0.51632945796426 0.21731670552593 39.098 > 5 7 K 0.60118292871718 0.47900502494029 0.87478567759957 39.098 > 7 8 K 0.60118292871718 0.97900502494029 0.87478567759957 39.098 > 7 9 K 0.91162693424110 0.48367054203574 0.78268329447407 39.098 > 9 10 K 0.91162693424110 0.98367054203574 0.78268329447407 39.098 > 9 11 K 0.91162693424110 0.26632945796426 0.28268329447407 39.098 > 11 12 K 0.91162693424110 0.76632945796426 0.28268329447407 39.098 > 11 13 K 0.60118292871718 0.27099497505971 0.37478567759957 39.098 > 13 14 K 0.60118292871718 0.77099497505971 0.37478567759957 39.098 > 13 15 K 0.39881707128282 0.22900502494029 0.62521432240043 39.098 > 15 16 K 0.39881707128282 0.72900502494029 0.62521432240043 39.098 > 15 17 Hg 0.75943871888782 0.18995342904464 0.02788093455632 200.590 > 17 18 Hg 0.75943871888782 0.68995342904464 0.02788093455632 200.590 > 17 19 Hg 0.75943871888782 0.06004657095536 0.52788093455632 200.590 > 19 20 Hg 0.75943871888782 0.56004657095536 0.52788093455632 200.590 > 19 21 Hg 0.24056128111218 0.31004657095536 0.97211906544368 200.590 > 21 22 Hg 0.24056128111218 0.81004657095536 0.97211906544368 200.590 > 21 23 Hg 0.24056128111218 0.43995342904464 0.47211906544368 200.590 > 23 24 Hg 0.24056128111218 0.93995342904464 0.47211906544368 200.590 > 23 25 P 0.54058338832041 0.47887352645380 0.58185055834183 30.974 > 25 26 P 0.54058338832041 0.97887352645380 0.58185055834183 30.974 > 25 27 P 0.97835770250141 0.19369380061757 0.93968382733079 30.974 > 27 28 P 0.97835770250141 0.69369380061757 0.93968382733079 30.974 > 27 29 P 0.02164229749859 0.44369380061757 0.56031617266921 30.974 > 29 30 P 0.02164229749859 0.94369380061757 0.56031617266921 30.974 > 29 31 P 0.02164229749859 0.30630619938243 0.06031617266921 30.974 > 31 32 P 0.02164229749859 0.80630619938243 0.06031617266921 30.974 > 31 33 P 0.45941661167959 0.02112647354620 0.41814944165817 30.974 > 33 34 P 0.45941661167959 0.52112647354620 0.41814944165817 30.974 > 33 35 P 0.54058338832041 0.27112647354620 0.08185055834183 30.974 > 35 36 P 0.54058338832041 0.77112647354620 0.08185055834183 30.974 > 35 37 P 0.45941661167959 0.22887352645380 0.91814944165817 30.974 > 37 38 P 0.45941661167959 0.72887352645380 0.91814944165817 30.974 > 37 39 P 0.97835770250141 0.05630619938243 0.43968382733079 30.974 > 39 40 P 0.97835770250141 0.55630619938243 0.43968382733079 30.974 > 39 41 Se 0.09837305072658 0.42381093593116 0.00286942047231 78.960 > 41 42 Se 0.09837305072658 0.92381093593116 0.00286942047231 78.960 > 41 43 Se 0.13262889590064 0.00064050377831 0.69866710865147 78.960 > 43 44 Se 0.13262889590064 0.50064050377831 0.69866710865147 78.960 > 43 45 Se 0.59395949159235 0.01174660339487 0.35676923762768 78.960 > 45 46 Se 0.59395949159235 0.51174660339487 0.35676923762768 78.960 > 45 47 Se 0.40604050840765 0.48825339660513 0.64323076237232 78.960 > 47 48 Se 0.40604050840765 0.98825339660513 0.64323076237232 78.960 > 47 49 Se 0.14037966999381 0.13882818366978 0.93754914192707 78.960 > 49 50 Se 0.14037966999381 0.63882818366978 0.93754914192707 78.960 > 49 51 Se 0.61613863525123 0.40861265142092 0.09780074672546 78.960 > 51 52 Se 0.61613863525123 0.90861265142092 0.09780074672546 78.960 > 51 53 Se 0.90162694927342 0.07618906406884 0.99713057952769 78.960 > 53 54 Se 0.90162694927342 0.57618906406884 0.99713057952769 78.960 > 53 55 Se 0.66007335054413 0.09558199201226 0.65274708027717 78.960 > 55 56 Se 0.66007335054413 0.59558199201226 0.65274708027717 78.960 > 55 57 Se 0.38386136474877 0.09138734857908 0.90219925327454 78.960 > 57 58 Se 0.38386136474877 0.59138734857908 0.90219925327454 78.960 > 57 59 Se 0.86737110409936 0.49935949622169 0.30133289134853 78.960 > 59 60 Se 0.86737110409936 0.99935949622169 0.30133289134853 78.960 > 59 61 Se 0.09837305072658 0.32618906406884 0.50286942047231 78.960 > 61 62 Se 0.09837305072658 0.82618906406884 0.50286942047231 78.960 > 61 63 Se 0.61613863525123 0.34138734857908 0.59780074672546 78.960 > 63 64 Se 0.61613863525123 0.84138734857908 0.59780074672546 78.960 > 63 65 Se 0.66007335054413 0.15441800798774 0.15274708027717 78.960 > 65 66 Se 0.66007335054413 0.65441800798774 0.15274708027717 78.960 > 65 67 Se 0.33992664945587 0.34558199201226 0.84725291972283 78.960 > 67 68 Se 0.33992664945587 0.84558199201226 0.84725291972283 78.960 > 67 69 Se 0.90162694927342 0.17381093593116 0.49713057952769 78.960 > 69 70 Se 0.90162694927342 0.67381093593116 0.49713057952769 78.960 > 69 71 Se 0.86737110409936 0.25064050377831 0.80133289134853 78.960 > 71 72 Se 0.86737110409936 0.75064050377831 0.80133289134853 78.960 > 71 73 Se 0.40604050840765 0.26174660339487 0.14323076237232 78.960 > 73 74 Se 0.40604050840765 0.76174660339487 0.14323076237232 78.960 > 73 75 Se 0.13262889590064 0.24935949622169 0.19866710865147 78.960 > 75 76 Se 0.13262889590064 0.74935949622169 0.19866710865147 78.960 > 75 77 Se 0.33992664945587 0.40441800798774 0.34725291972283 78.960 > 77 78 Se 0.33992664945587 0.90441800798774 0.34725291972283 78.960 > 77 79 Se 0.59395949159235 0.23825339660513 0.85676923762768 78.960 > 79 80 Se 0.59395949159235 0.73825339660513 0.85676923762768 78.960 > 79 81 Se 0.85962033000619 0.38882818366978 0.56245085807293 78.960 > 81 82 Se 0.85962033000619 0.88882818366978 0.56245085807293 78.960 > 81 83 Se 0.85962033000619 0.36117181633022 0.06245085807293 78.960 > 83 84 Se 0.85962033000619 0.86117181633022 0.06245085807293 78.960 > 83 85 Se 0.38386136474877 0.15861265142092 0.40219925327454 78.960 > 85 86 Se 0.38386136474877 0.65861265142092 0.40219925327454 78.960 > 85 87 Se 0.14037966999381 0.11117181633022 0.43754914192707 78.960 > 87 88 Se 0.14037966999381 0.61117181633022 0.43754914192707 78.960 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.1665385 0.0000000 0.0898201 0.0000000 6.6366777 0.0000000 0.0898223 0.0000000 5.4986690 -------------------------- Born effective charges -------------------------- 1 K 1.0287324 0.0348343 -0.0594542 0.0624093 1.2471790 -0.1248960 0.0175107 -0.0006720 1.4902663 2 K 1.3028942 0.0112957 0.0226322 0.0242518 1.4559881 -0.1018205 -0.0776595 -0.1316446 1.3607677 3 K 1.0287324 -0.0348343 -0.0594542 -0.0624093 1.2471790 0.1248960 0.0175107 0.0006720 1.4902663 4 K 1.3028942 0.0112957 0.0226322 0.0242518 1.4559881 -0.1018205 -0.0776595 -0.1316446 1.3607677 5 K 1.0287324 -0.0348343 -0.0594542 -0.0624093 1.2471790 0.1248960 0.0175107 0.0006720 1.4902663 6 K 1.0287324 0.0348343 -0.0594542 0.0624093 1.2471790 -0.1248960 0.0175107 -0.0006720 1.4902663 7 K 1.3028942 -0.0112957 0.0226322 -0.0242518 1.4559881 0.1018205 -0.0776595 0.1316446 1.3607677 8 K 1.3028942 -0.0112957 0.0226322 -0.0242518 1.4559881 0.1018205 -0.0776595 0.1316446 1.3607677 9 Hg 3.1449046 0.1147264 0.3289836 -0.0414627 1.6525753 0.2206237 -0.0959551 0.0504397 1.3283126 10 Hg 3.1449046 -0.1147264 0.3289836 0.0414627 1.6525753 -0.2206237 -0.0959551 -0.0504397 1.3283126 11 Hg 3.1449046 0.1147264 0.3289836 -0.0414627 1.6525753 0.2206237 -0.0959551 0.0504397 1.3283126 12 Hg 3.1449046 -0.1147264 0.3289836 0.0414627 1.6525753 -0.2206237 -0.0959551 -0.0504397 1.3283126 13 P 2.7219614 -0.5944506 0.0406148 -0.0376998 1.9129166 0.0890534 -0.0067473 -0.3803031 0.5323845 14 P 1.9208337 -0.0398098 0.2911335 -0.0370806 0.6723826 0.0005488 0.2785032 -0.6953919 2.1500974 15 P 1.9208337 0.0398098 0.2911335 0.0370806 0.6723826 -0.0005488 0.2785032 0.6953919 2.1500974 16 P 1.9208337 -0.0398098 0.2911335 -0.0370806 0.6723826 0.0005488 0.2785032 -0.6953919 2.1500974 17 P 2.7219614 -0.5944506 0.0406148 -0.0376998 1.9129166 0.0890534 -0.0067473 -0.3803031 0.5323845 18 P 2.7219614 0.5944506 0.0406148 0.0376998 1.9129166 -0.0890534 -0.0067473 0.3803031 0.5323845 19 P 2.7219614 0.5944506 0.0406148 0.0376998 1.9129166 -0.0890534 -0.0067473 0.3803031 0.5323845 20 P 1.9208337 0.0398098 0.2911335 0.0370806 0.6723826 -0.0005488 0.2785032 0.6953919 2.1500974 21 Se -1.9881540 -0.0630138 0.2915210 0.2079101 -0.4636248 -0.4687926 0.1488333 0.0219630 -1.0576404 22 Se -1.1397759 -0.0551227 -0.5234068 0.1671198 -0.9618620 0.0725444 -0.3272738 -0.1708340 -2.1642205 23 Se -2.1878291 -0.0898014 -0.3711652 -0.1905582 -0.7871323 -0.0295978 -0.0975412 -0.0370266 -1.2347445 24 Se -2.1878291 -0.0898014 -0.3711652 -0.1905582 -0.7871323 -0.0295978 -0.0975412 -0.0370266 -1.2347445 25 Se -1.0353325 -0.3616496 -0.2461891 -0.1731681 -1.8437538 -0.2635406 -0.1897614 0.0196489 -0.8559298 26 Se -1.9355611 -0.7423170 -0.1110194 -0.4545893 -1.5976962 -0.1320370 -0.0865758 -0.5259919 -0.8427607 27 Se -1.9881540 -0.0630138 0.2915210 0.2079101 -0.4636248 -0.4687926 0.1488333 0.0219630 -1.0576404 28 Se -1.8326736 -0.0778748 0.3363496 -0.0918803 -1.2869725 -0.1503274 0.4366668 0.2261521 -0.7065327 29 Se -1.9355611 -0.7423170 -0.1110194 -0.4545893 -1.5976962 -0.1320370 -0.0865758 -0.5259919 -0.8427607 30 Se -1.1397759 -0.0551227 -0.5234068 0.1671198 -0.9618620 0.0725444 -0.3272738 -0.1708340 -2.1642205 31 Se -1.9881540 0.0630138 0.2915210 -0.2079101 -0.4636248 0.4687926 0.1488333 -0.0219630 -1.0576404 32 Se -1.9355611 0.7423170 -0.1110194 0.4545893 -1.5976962 0.1320370 -0.0865758 0.5259919 -0.8427607 33 Se -1.8326736 0.0778748 0.3363496 0.0918803 -1.2869725 0.1503274 0.4366668 -0.2261521 -0.7065327 34 Se -1.8326736 0.0778748 0.3363496 0.0918803 -1.2869725 0.1503274 0.4366668 -0.2261521 -0.7065327 35 Se -1.9881540 0.0630138 0.2915210 -0.2079101 -0.4636248 0.4687926 0.1488333 -0.0219630 -1.0576404 36 Se -1.1397759 0.0551227 -0.5234068 -0.1671198 -0.9618620 -0.0725444 -0.3272738 0.1708340 -2.1642205 37 Se -2.1878291 0.0898014 -0.3711652 0.1905582 -0.7871323 0.0295978 -0.0975412 0.0370266 -1.2347445 38 Se -1.1397759 0.0551227 -0.5234068 -0.1671198 -0.9618620 -0.0725444 -0.3272738 0.1708340 -2.1642205 39 Se -1.8326736 -0.0778748 0.3363496 -0.0918803 -1.2869725 -0.1503274 0.4366668 0.2261521 -0.7065327 40 Se -2.1878291 0.0898014 -0.3711652 0.1905582 -0.7871323 0.0295978 -0.0975412 0.0370266 -1.2347445 41 Se -1.0353325 0.3616496 -0.2461891 0.1731681 -1.8437538 0.2635406 -0.1897614 -0.0196489 -0.8559298 42 Se -1.0353325 -0.3616496 -0.2461891 -0.1731681 -1.8437538 -0.2635406 -0.1897614 0.0196489 -0.8559298 43 Se -1.9355611 0.7423170 -0.1110194 0.4545893 -1.5976962 0.1320370 -0.0865758 0.5259919 -0.8427607 44 Se -1.0353325 0.3616496 -0.2461891 0.1731681 -1.8437538 0.2635406 -0.1897614 -0.0196489 -0.8559298 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 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: 0.39, Number of G-points: 297, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 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 0.491 ( 0.000 0.000 0.000) 0.000 0.554 ( 0.000 0.000 0.000) 0.000 0.717 ( 0.000 0.000 0.000) 0.000 0.839 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.953 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.796 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 4.972 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.968 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 6.115 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 8.662 ( 0.000 0.000 0.000) 0.000 8.696 ( 0.000 0.000 0.000) 0.000 8.810 ( 0.000 0.000 0.000) 0.000 8.852 ( 0.000 0.000 0.000) 0.000 11.837 ( 0.000 0.000 0.000) 0.000 11.869 ( 0.000 0.000 0.000) 0.000 12.160 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 0.000) 0.000 12.449 ( 0.000 0.000 0.000) 0.000 12.486 ( 0.000 0.000 0.000) 0.000 12.535 ( 0.000 0.000 0.000) 0.000 12.604 ( 0.000 0.000 0.000) 0.000 12.695 ( 0.000 0.000 0.000) 0.000 12.759 ( 0.000 0.000 0.000) 0.000 12.905 ( 0.000 0.000 0.000) 0.000 12.925 ( 0.000 0.000 0.000) 0.000 13.701 ( 0.000 0.000 0.000) 0.000 13.710 ( 0.000 0.000 0.000) 0.000 13.718 ( 0.000 0.000 0.000) 0.000 13.778 ( 0.000 0.000 0.000) 0.000 14.127 ( 0.000 0.000 0.000) 0.000 14.278 ( 0.000 0.000 0.000) 0.000 14.305 ( 0.000 0.000 0.000) 0.000 14.375 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 8.562 0.000 4.385) 9.619 0.264 ( 10.674 0.000 4.296) 11.506 0.398 ( -0.147 0.000 2.763) 2.767 0.543 ( 10.705 0.000 1.962) 10.883 0.618 ( 4.915 0.000 2.003) 5.307 0.733 ( -5.862 0.000 -1.617) 6.081 0.740 ( -2.388 0.000 -1.669) 2.913 0.809 ( -1.118 0.000 7.857) 7.936 0.832 ( -3.472 0.000 -6.143) 7.056 0.934 ( 3.923 0.000 -5.381) 6.659 1.001 ( 3.499 0.000 -4.258) 5.511 1.076 ( -2.811 0.000 -0.622) 2.879 1.147 ( 0.377 0.000 2.663) 2.689 1.155 ( -0.478 0.000 3.952) 3.981 1.211 ( 0.457 0.000 -0.765) 0.891 1.242 ( 2.214 0.000 0.081) 2.216 1.310 ( 5.824 0.000 -1.466) 6.005 1.374 ( 1.615 0.000 0.594) 1.721 1.388 ( 0.438 0.000 -1.952) 2.000 1.472 ( -2.307 0.000 2.745) 3.586 1.487 ( 4.371 0.000 -1.345) 4.574 1.516 ( 0.287 0.000 0.096) 0.303 1.564 ( 0.223 0.000 -3.925) 3.932 1.606 ( -2.320 0.000 1.450) 2.736 1.613 ( -0.802 0.000 0.790) 1.126 1.646 ( -3.276 0.000 0.985) 3.421 1.656 ( -0.800 0.000 -0.948) 1.240 1.719 ( -0.333 0.000 -0.752) 0.822 1.728 ( -0.811 0.000 1.735) 1.916 1.789 ( -0.623 0.000 -0.537) 0.822 1.872 ( -3.451 0.000 -0.444) 3.480 1.876 ( -6.911 0.000 1.388) 7.049 1.966 ( -2.620 0.000 0.025) 2.620 1.992 ( 1.241 0.000 -0.709) 1.429 2.064 ( -2.011 0.000 1.018) 2.254 2.091 ( -1.557 0.000 -0.621) 1.677 2.176 ( 0.238 0.000 -0.860) 0.892 2.190 ( 3.630 0.000 0.904) 3.741 2.214 ( 1.685 0.000 -0.640) 1.802 2.307 ( 3.417 0.000 -0.231) 3.424 2.359 ( -1.957 0.000 1.484) 2.456 2.370 ( -0.496 0.000 -0.586) 0.768 2.415 ( -0.264 0.000 0.395) 0.476 2.445 ( -0.023 0.000 3.488) 3.488 2.462 ( 1.157 0.000 -2.181) 2.469 2.480 ( 0.864 0.000 0.984) 1.309 2.536 ( -0.927 0.000 -0.578) 1.093 2.547 ( 1.178 0.000 -0.567) 1.308 2.605 ( -1.721 0.000 -2.444) 2.989 2.616 ( -1.885 0.000 -1.439) 2.372 2.651 ( -0.293 0.000 2.285) 2.304 2.705 ( 1.237 0.000 0.910) 1.536 2.714 ( -0.487 0.000 0.585) 0.761 2.715 ( 1.971 0.000 -2.082) 2.867 2.817 ( -0.791 0.000 -2.161) 2.301 2.877 ( 4.584 0.000 -5.745) 7.350 2.898 ( -0.258 0.000 0.657) 0.706 2.934 ( -0.073 0.000 0.232) 0.243 2.983 ( -1.699 0.000 3.500) 3.890 3.002 ( -2.639 0.000 -0.063) 2.640 3.009 ( -0.676 0.000 -2.716) 2.799 3.147 ( 1.218 0.000 1.168) 1.688 3.152 ( 0.798 0.000 -0.379) 0.884 3.186 ( 2.484 0.000 1.646) 2.980 3.269 ( 0.044 0.000 1.001) 1.002 3.298 ( 0.217 0.000 0.304) 0.374 3.340 ( -1.259 0.000 0.372) 1.313 3.341 ( -0.255 0.000 -0.496) 0.558 3.482 ( -0.998 0.000 -0.255) 1.030 3.603 ( -2.295 0.000 -0.474) 2.343 3.659 ( -2.401 0.000 -0.582) 2.471 3.681 ( -0.764 0.000 2.289) 2.413 3.735 ( -1.178 0.000 0.163) 1.190 3.776 ( 0.480 0.000 0.478) 0.678 3.830 ( 3.428 0.000 0.781) 3.516 3.872 ( 2.516 0.000 -1.111) 2.751 3.917 ( -0.442 0.000 0.410) 0.603 3.946 ( -1.470 0.000 -0.203) 1.484 3.998 ( -0.170 0.000 2.072) 2.079 4.012 ( -4.262 0.000 1.977) 4.698 4.034 ( -0.504 0.000 -1.431) 1.517 4.119 ( 0.768 0.000 -2.970) 3.068 4.133 ( -2.438 0.000 0.900) 2.599 4.216 ( 0.074 0.000 1.873) 1.875 4.321 ( 1.414 0.000 0.307) 1.447 4.357 ( 3.049 0.000 0.154) 3.053 4.371 ( -0.854 0.000 -0.359) 0.926 4.461 ( -1.698 0.000 0.044) 1.698 4.544 ( -0.158 0.000 0.481) 0.507 4.587 ( 0.708 0.000 -1.363) 1.536 4.645 ( -0.804 0.000 -0.068) 0.806 4.687 ( -0.572 0.000 0.044) 0.574 4.829 ( 3.129 0.000 -0.805) 3.231 4.861 ( 4.559 0.000 0.282) 4.567 4.964 ( -1.253 0.000 0.128) 1.260 5.032 ( -3.314 0.000 0.569) 3.362 5.086 ( 1.936 0.000 0.083) 1.937 5.126 ( 1.571 0.000 0.753) 1.742 5.322 ( -0.481 0.000 1.142) 1.239 5.337 ( -1.134 0.000 -0.447) 1.219 5.506 ( -0.890 0.000 0.649) 1.101 5.560 ( 0.344 0.000 -3.760) 3.776 5.675 ( 0.574 0.000 -0.303) 0.650 5.683 ( 0.781 0.000 -0.276) 0.829 5.972 ( 0.204 0.000 0.343) 0.399 5.974 ( 0.301 0.000 0.228) 0.378 6.112 ( -0.145 0.000 -0.158) 0.215 6.115 ( -0.376 0.000 -0.357) 0.519 8.703 ( 1.118 0.000 1.705) 2.039 8.714 ( 1.765 0.000 0.274) 1.786 8.792 ( -1.850 0.000 0.197) 1.861 8.826 ( -2.295 0.000 -0.322) 2.318 11.870 ( 2.599 0.000 0.397) 2.629 11.962 ( 2.335 0.000 -3.976) 4.611 12.170 ( 0.624 0.000 0.378) 0.730 12.247 ( -0.081 0.000 0.039) 0.090 12.460 ( 1.491 0.000 -0.625) 1.617 12.475 ( -1.296 0.000 0.759) 1.502 12.522 ( -0.329 0.000 -1.591) 1.625 12.600 ( -3.557 0.000 0.494) 3.591 12.717 ( 1.840 0.000 -0.998) 2.093 12.761 ( -0.025 0.000 0.423) 0.424 12.902 ( -0.351 0.000 0.012) 0.352 12.932 ( 0.555 0.000 0.089) 0.563 13.695 ( -1.285 0.000 0.070) 1.287 13.724 ( 0.759 0.000 -0.530) 0.926 13.795 ( 2.191 0.000 -0.144) 2.196 13.901 ( -3.720 0.000 4.198) 5.609 14.126 ( -0.205 0.000 0.350) 0.406 14.276 ( -0.103 0.000 -0.163) 0.193 14.306 ( 0.046 0.000 0.244) 0.248 14.371 ( -0.152 0.000 -0.371) 0.401 ======================= Grid point 2 (3/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -0.000 0.000 0.000) 0.000 0.379 ( 0.000 0.000 -0.000) 0.000 0.429 ( 0.000 0.000 0.000) 0.000 0.584 ( -0.000 0.000 -0.000) 0.000 0.616 ( 0.000 0.000 -0.000) 0.000 0.649 ( 0.000 0.000 0.000) 0.000 0.737 ( -0.000 0.000 0.000) 0.000 0.754 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 0.000 0.000) 0.000 1.076 ( -0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 -0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 -0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 -0.000) 0.000 1.557 ( 0.000 0.000 -0.000) 0.000 1.563 ( -0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 -0.000) 0.000 1.602 ( -0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.782 ( -0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.321 ( -0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.409 ( -0.000 0.000 0.000) 0.000 2.467 ( -0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 -0.000) 0.000 2.493 ( 0.000 0.000 -0.000) 0.000 2.509 ( -0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 -0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 -0.000) 0.000 2.937 ( 0.000 0.000 -0.000) 0.000 2.953 ( -0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.305 ( -0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 -0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.577 ( -0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.879 ( -0.000 0.000 0.000) 0.000 3.905 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 -0.000) 0.000 3.940 ( -0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 -0.000) 0.000 4.001 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 -0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.355 ( -0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.431 ( -0.000 0.000 0.000) 0.000 4.544 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.636 ( -0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 4.956 ( -0.000 0.000 -0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.147 ( -0.000 0.000 0.000) 0.000 5.318 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 0.000) 0.000 5.498 ( 0.000 0.000 0.000) 0.000 5.546 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.109 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 8.743 ( 0.000 0.000 0.000) 0.000 8.752 ( -0.000 0.000 0.000) 0.000 8.756 ( -0.000 0.000 0.000) 0.000 8.778 ( 0.000 0.000 0.000) 0.000 11.905 ( 0.000 0.000 0.000) 0.000 11.972 ( 0.000 0.000 0.000) 0.000 12.179 ( 0.000 0.000 0.000) 0.000 12.246 ( 0.000 0.000 0.000) 0.000 12.461 ( 0.000 0.000 0.000) 0.000 12.486 ( 0.000 0.000 0.000) 0.000 12.512 ( 0.000 0.000 0.000) 0.000 12.550 ( 0.000 0.000 0.000) 0.000 12.734 ( 0.000 0.000 0.000) 0.000 12.762 ( 0.000 0.000 0.000) 0.000 12.897 ( 0.000 0.000 -0.000) 0.000 12.939 ( 0.000 0.000 0.000) 0.000 13.679 ( 0.000 0.000 0.000) 0.000 13.731 ( 0.000 0.000 0.000) 0.000 13.844 ( -0.000 0.000 0.000) 0.000 13.852 ( 0.000 0.000 0.000) 0.000 14.125 ( 0.000 0.000 0.000) 0.000 14.273 ( 0.000 0.000 0.000) 0.000 14.308 ( 0.000 0.000 0.000) 0.000 14.368 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/40) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 0.000 11.264 0.000) 11.264 0.255 ( 0.000 11.705 0.000) 11.705 0.484 ( 0.000 21.441 0.000) 21.441 0.567 ( 0.000 1.541 0.000) 1.541 0.619 ( 0.000 9.362 0.000) 9.362 0.741 ( 0.000 3.326 0.000) 3.326 0.840 ( 0.000 0.571 0.000) 0.571 0.868 ( 0.000 0.603 0.000) 0.603 0.927 ( 0.000 -0.905 0.000) 0.905 0.941 ( 0.000 -1.416 0.000) 1.416 1.001 ( 0.000 2.632 0.000) 2.632 1.076 ( 0.000 3.152 0.000) 3.152 1.134 ( 0.000 1.257 0.000) 1.257 1.150 ( 0.000 -5.258 0.000) 5.258 1.170 ( 0.000 -2.073 0.000) 2.073 1.184 ( 0.000 -3.812 0.000) 3.812 1.233 ( 0.000 1.959 0.000) 1.959 1.306 ( 0.000 0.292 0.000) 0.292 1.390 ( 0.000 -0.796 0.000) 0.796 1.430 ( 0.000 -1.229 0.000) 1.229 1.482 ( 0.000 0.525 0.000) 0.525 1.506 ( 0.000 -5.752 0.000) 5.752 1.521 ( 0.000 -2.396 0.000) 2.396 1.584 ( 0.000 -3.028 0.000) 3.028 1.599 ( 0.000 -1.780 0.000) 1.780 1.623 ( 0.000 0.315 0.000) 0.315 1.629 ( 0.000 -0.990 0.000) 0.990 1.715 ( 0.000 0.922 0.000) 0.922 1.790 ( 0.000 -1.633 0.000) 1.633 1.791 ( 0.000 1.577 0.000) 1.577 1.943 ( 0.000 0.812 0.000) 0.812 1.950 ( 0.000 -1.979 0.000) 1.979 1.978 ( 0.000 1.464 0.000) 1.464 2.020 ( 0.000 2.937 0.000) 2.937 2.076 ( 0.000 -2.345 0.000) 2.345 2.121 ( 0.000 -2.093 0.000) 2.093 2.180 ( 0.000 0.786 0.000) 0.786 2.207 ( 0.000 0.409 0.000) 0.409 2.212 ( 0.000 3.500 0.000) 3.500 2.253 ( 0.000 1.984 0.000) 1.984 2.331 ( 0.000 2.803 0.000) 2.803 2.358 ( 0.000 -1.256 0.000) 1.256 2.389 ( 0.000 -1.075 0.000) 1.075 2.399 ( 0.000 -4.991 0.000) 4.991 2.424 ( 0.000 0.573 0.000) 0.573 2.528 ( 0.000 -0.009 0.000) 0.009 2.529 ( 0.000 2.705 0.000) 2.705 2.583 ( 0.000 -2.663 0.000) 2.663 2.613 ( 0.000 -0.687 0.000) 0.687 2.652 ( 0.000 -0.026 0.000) 0.026 2.685 ( 0.000 0.609 0.000) 0.609 2.704 ( 0.000 5.003 0.000) 5.003 2.722 ( 0.000 4.491 0.000) 4.491 2.770 ( 0.000 -0.251 0.000) 0.251 2.851 ( 0.000 -0.546 0.000) 0.546 2.895 ( 0.000 -0.831 0.000) 0.831 2.902 ( 0.000 0.283 0.000) 0.283 2.924 ( 0.000 -0.596 0.000) 0.596 2.984 ( 0.000 0.377 0.000) 0.377 3.017 ( 0.000 0.738 0.000) 0.738 3.074 ( 0.000 -0.882 0.000) 0.882 3.082 ( 0.000 0.646 0.000) 0.646 3.161 ( 0.000 1.810 0.000) 1.810 3.211 ( 0.000 -2.225 0.000) 2.225 3.275 ( 0.000 0.010 0.000) 0.010 3.282 ( 0.000 -1.095 0.000) 1.095 3.344 ( 0.000 -0.252 0.000) 0.252 3.349 ( 0.000 -0.029 0.000) 0.029 3.533 ( 0.000 1.950 0.000) 1.950 3.627 ( 0.000 0.751 0.000) 0.751 3.673 ( 0.000 0.360 0.000) 0.360 3.718 ( 0.000 2.193 0.000) 2.193 3.748 ( 0.000 0.038 0.000) 0.038 3.759 ( 0.000 -0.508 0.000) 0.508 3.797 ( 0.000 0.762 0.000) 0.762 3.836 ( 0.000 -0.847 0.000) 0.847 3.904 ( 0.000 -1.345 0.000) 1.345 3.931 ( 0.000 -2.931 0.000) 2.931 3.961 ( 0.000 -1.407 0.000) 1.407 4.036 ( 0.000 -1.226 0.000) 1.226 4.068 ( 0.000 1.167 0.000) 1.167 4.131 ( 0.000 -0.573 0.000) 0.573 4.161 ( 0.000 0.425 0.000) 0.425 4.189 ( 0.000 -0.819 0.000) 0.819 4.262 ( 0.000 0.966 0.000) 0.966 4.319 ( 0.000 -0.211 0.000) 0.211 4.390 ( 0.000 0.593 0.000) 0.593 4.468 ( 0.000 -0.975 0.000) 0.975 4.568 ( 0.000 -0.949 0.000) 0.949 4.578 ( 0.000 -0.440 0.000) 0.440 4.636 ( 0.000 -1.816 0.000) 1.816 4.653 ( 0.000 -3.204 0.000) 3.204 4.804 ( 0.000 0.608 0.000) 0.608 4.825 ( 0.000 1.434 0.000) 1.434 4.995 ( 0.000 -0.082 0.000) 0.082 5.008 ( 0.000 0.902 0.000) 0.902 5.069 ( 0.000 0.112 0.000) 0.112 5.100 ( 0.000 0.700 0.000) 0.700 5.312 ( 0.000 0.066 0.000) 0.066 5.366 ( 0.000 -0.787 0.000) 0.787 5.496 ( 0.000 -0.303 0.000) 0.303 5.524 ( 0.000 -0.878 0.000) 0.878 5.669 ( 0.000 -0.086 0.000) 0.086 5.673 ( 0.000 -0.045 0.000) 0.045 5.975 ( 0.000 0.573 0.000) 0.573 5.976 ( 0.000 0.701 0.000) 0.701 6.114 ( 0.000 -0.095 0.000) 0.095 6.123 ( 0.000 0.106 0.000) 0.106 8.662 ( 0.000 -0.068 0.000) 0.068 8.706 ( 0.000 -0.785 0.000) 0.785 8.810 ( 0.000 0.150 0.000) 0.150 8.852 ( 0.000 -0.439 0.000) 0.439 11.858 ( 0.000 1.783 0.000) 1.783 11.885 ( 0.000 1.468 0.000) 1.468 12.168 ( 0.000 0.620 0.000) 0.620 12.245 ( 0.000 -0.393 0.000) 0.393 12.467 ( 0.000 1.610 0.000) 1.610 12.499 ( 0.000 1.143 0.000) 1.143 12.555 ( 0.000 -1.131 0.000) 1.131 12.593 ( 0.000 -0.983 0.000) 0.983 12.718 ( 0.000 2.225 0.000) 2.225 12.784 ( 0.000 2.324 0.000) 2.324 12.901 ( 0.000 -0.278 0.000) 0.278 12.910 ( 0.000 -1.277 0.000) 1.277 13.706 ( 0.000 -0.515 0.000) 0.515 13.713 ( 0.000 0.991 0.000) 0.991 13.781 ( 0.000 0.439 0.000) 0.439 13.833 ( 0.000 0.734 0.000) 0.734 14.120 ( 0.000 -0.679 0.000) 0.679 14.268 ( 0.000 -1.000 0.000) 1.000 14.287 ( 0.000 -1.727 0.000) 1.727 14.343 ( 0.000 -2.974 0.000) 2.974 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 5.980 7.225 0.824) 9.415 0.418 ( 8.996 7.599 0.099) 11.777 0.574 ( -3.181 10.174 0.886) 10.697 0.610 ( 5.283 7.226 3.039) 9.453 0.648 ( 5.002 5.173 2.906) 7.760 0.733 ( -3.809 0.628 -1.537) 4.155 0.766 ( -0.761 1.945 -1.353) 2.489 0.830 ( -2.595 1.156 -1.293) 3.121 0.871 ( -3.319 3.442 0.467) 4.804 0.931 ( 1.597 0.313 -2.755) 3.200 1.018 ( 4.722 1.990 -1.041) 5.229 1.076 ( -2.500 -1.019 0.863) 2.834 1.133 ( -0.048 -1.146 -2.518) 2.767 1.158 ( -0.426 -2.318 1.175) 2.633 1.183 ( 1.328 -1.341 0.743) 2.028 1.199 ( 2.908 -0.115 0.363) 2.932 1.299 ( 5.862 -2.852 -2.202) 6.881 1.347 ( -0.137 -1.486 0.535) 1.585 1.386 ( 0.295 0.068 -0.550) 0.628 1.445 ( 1.159 -3.338 0.248) 3.542 1.471 ( -2.586 -2.348 1.631) 3.855 1.495 ( -0.060 -1.920 1.587) 2.492 1.539 ( 1.364 -0.698 -1.720) 2.303 1.555 ( -0.309 -3.047 0.632) 3.127 1.601 ( -0.949 -1.132 -1.021) 1.796 1.629 ( -0.228 -1.479 -0.141) 1.504 1.671 ( -0.093 -0.407 0.503) 0.654 1.705 ( 1.545 2.209 -0.898) 2.842 1.776 ( -1.562 1.269 1.402) 2.452 1.785 ( -1.131 -0.754 -0.316) 1.396 1.845 ( -5.101 -1.303 -0.532) 5.292 1.902 ( -6.328 1.414 1.001) 6.561 1.961 ( 0.064 -1.227 -0.595) 1.365 2.018 ( -0.636 2.697 0.639) 2.844 2.070 ( -0.908 -0.846 -0.597) 1.377 2.091 ( -1.225 0.346 0.585) 1.401 2.181 ( -0.286 0.315 -1.218) 1.291 2.221 ( 1.349 0.800 -0.295) 1.596 2.230 ( 1.738 2.581 0.517) 3.154 2.291 ( -0.189 -0.533 1.662) 1.756 2.300 ( 1.084 -0.037 -0.534) 1.209 2.372 ( 0.351 -0.709 -0.889) 1.190 2.404 ( 1.394 -2.746 -0.440) 3.111 2.419 ( 2.681 -1.219 -1.719) 3.410 2.454 ( -0.149 0.214 3.503) 3.513 2.509 ( -1.445 2.288 -0.198) 2.713 2.536 ( -0.054 -0.313 1.947) 1.973 2.592 ( 0.473 0.378 0.702) 0.927 2.605 ( -0.470 0.074 -2.325) 2.373 2.642 ( -1.986 1.544 0.207) 2.524 2.664 ( -0.811 1.909 -0.656) 2.176 2.698 ( 1.860 1.444 -1.722) 2.918 2.730 ( -1.554 1.737 1.807) 2.949 2.764 ( 0.600 3.093 0.492) 3.189 2.807 ( -1.551 -0.954 -2.252) 2.896 2.876 ( 0.581 -0.983 -1.050) 1.551 2.914 ( 1.887 1.146 -3.645) 4.261 2.926 ( -0.116 -0.523 0.721) 0.898 2.988 ( -0.324 -0.115 0.358) 0.497 3.008 ( -2.312 0.336 -1.244) 2.646 3.037 ( -0.610 2.762 1.033) 3.011 3.108 ( 1.015 -2.113 0.811) 2.480 3.185 ( 0.414 0.391 0.399) 0.696 3.205 ( 1.050 1.802 2.003) 2.892 3.258 ( -0.501 -0.483 -0.231) 0.733 3.283 ( 0.502 -1.419 -0.972) 1.792 3.327 ( -1.191 -0.709 -0.575) 1.500 3.347 ( -0.518 0.182 0.755) 0.934 3.510 ( -1.117 2.488 -0.260) 2.739 3.610 ( -1.349 0.826 -0.746) 1.749 3.674 ( -0.513 0.767 -0.561) 1.080 3.688 ( -1.718 1.064 1.836) 2.730 3.738 ( -1.009 0.409 0.231) 1.113 3.778 ( 0.240 0.146 0.331) 0.434 3.815 ( 2.387 -0.774 0.252) 2.522 3.880 ( 3.298 0.358 -0.784) 3.409 3.902 ( -0.450 -1.564 0.521) 1.709 3.928 ( -0.945 -2.064 -0.061) 2.271 3.957 ( -0.702 -1.913 0.749) 2.171 4.021 ( -1.472 -0.563 2.058) 2.592 4.052 ( -2.384 1.529 -0.337) 2.852 4.101 ( 0.104 -1.484 -2.649) 3.038 4.137 ( -1.984 0.278 0.675) 2.114 4.206 ( 0.069 -0.895 1.723) 1.942 4.313 ( 2.824 -0.099 -0.096) 2.827 4.358 ( 2.699 -0.104 0.090) 2.703 4.378 ( -0.678 0.717 -0.288) 1.028 4.452 ( -1.446 -0.807 -0.132) 1.661 4.556 ( -0.754 0.492 0.342) 0.963 4.573 ( 0.395 -1.434 -0.885) 1.731 4.618 ( -0.815 -2.395 0.043) 2.530 4.651 ( -0.582 -2.741 -0.110) 2.804 4.835 ( 2.812 0.612 -0.633) 2.947 4.874 ( 3.847 0.588 0.456) 3.918 4.964 ( -1.042 0.761 0.023) 1.290 5.047 ( -2.143 0.835 0.380) 2.331 5.088 ( 2.635 -0.199 0.119) 2.645 5.116 ( 1.957 -0.229 0.397) 2.010 5.311 ( -0.331 -0.570 0.403) 0.773 5.335 ( -1.885 -0.525 -0.072) 1.958 5.506 ( -0.821 -0.023 0.522) 0.973 5.530 ( 1.375 -1.802 -1.806) 2.898 5.669 ( 0.222 -0.499 0.073) 0.551 5.683 ( 0.434 -0.237 -0.233) 0.546 5.979 ( 0.226 0.633 0.283) 0.729 5.982 ( 0.294 0.667 0.271) 0.778 6.113 ( -0.055 -0.015 -0.182) 0.191 6.118 ( -0.282 0.210 -0.372) 0.512 8.691 ( 2.132 -0.593 0.655) 2.307 8.717 ( 1.399 -0.281 0.292) 1.456 8.791 ( -1.926 0.109 0.179) 1.938 8.824 ( -2.417 -0.204 -0.325) 2.448 11.887 ( 2.580 1.678 0.268) 3.089 11.949 ( 3.615 -0.140 -1.592) 3.952 12.177 ( 0.591 0.524 0.302) 0.845 12.245 ( -0.047 -0.351 0.035) 0.356 12.474 ( 0.744 1.183 -0.463) 1.472 12.482 ( -1.643 0.304 0.305) 1.699 12.530 ( -0.206 0.571 -1.364) 1.493 12.580 ( -2.632 -1.615 0.921) 3.222 12.731 ( 1.334 1.891 -0.303) 2.334 12.784 ( -0.159 2.172 0.373) 2.210 12.895 ( -0.403 -0.519 -0.058) 0.660 12.918 ( 0.517 -1.192 0.124) 1.305 13.685 ( -0.900 -0.592 -0.418) 1.155 13.733 ( 0.730 0.629 -0.755) 1.224 13.803 ( 2.032 0.874 0.566) 2.284 13.868 ( -0.473 -1.354 3.220) 3.525 14.116 ( -0.157 -0.868 -0.198) 0.904 14.260 ( -0.422 -1.532 -0.512) 1.670 14.289 ( 0.025 -1.678 0.391) 1.723 14.342 ( -0.016 -2.741 -0.306) 2.758 ======================= Grid point 7 (6/40) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 0.000 3.225 0.000) 3.225 0.455 ( -0.000 6.471 0.000) 6.471 0.491 ( 0.000 8.739 -0.000) 8.739 0.645 ( 0.000 2.419 0.000) 2.419 0.703 ( 0.000 10.930 0.000) 10.930 0.730 ( 0.000 5.973 0.000) 5.973 0.739 ( -0.000 0.193 0.000) 0.193 0.776 ( 0.000 2.188 0.000) 2.188 0.943 ( 0.000 -2.980 0.000) 2.980 0.949 ( -0.000 -3.583 0.000) 3.583 1.024 ( 0.000 0.283 0.000) 0.283 1.096 ( 0.000 2.785 0.000) 2.785 1.124 ( 0.000 -6.199 0.000) 6.199 1.143 ( -0.000 1.148 0.000) 1.148 1.185 ( 0.000 2.429 -0.000) 2.429 1.231 ( 0.000 -1.222 0.000) 1.222 1.347 ( -0.000 -3.951 0.000) 3.951 1.357 ( 0.000 -0.120 0.000) 0.120 1.403 ( -0.000 -3.737 0.000) 3.737 1.440 ( 0.000 -0.775 0.000) 0.775 1.446 ( 0.000 -3.252 0.000) 3.252 1.513 ( 0.000 -3.199 0.000) 3.199 1.544 ( 0.000 -3.310 0.000) 3.310 1.562 ( 0.000 -0.726 -0.000) 0.726 1.562 ( -0.000 -0.966 0.000) 0.966 1.621 ( 0.000 1.417 0.000) 1.417 1.658 ( 0.000 3.060 0.000) 3.060 1.711 ( 0.000 -2.829 0.000) 2.829 1.764 ( -0.000 2.839 0.000) 2.839 1.771 ( 0.000 0.757 -0.000) 0.757 1.814 ( -0.000 2.321 -0.000) 2.321 1.818 ( 0.000 -1.837 0.000) 1.837 1.957 ( 0.000 -0.504 0.000) 0.504 2.018 ( 0.000 3.166 0.000) 3.166 2.054 ( 0.000 -1.705 0.000) 1.705 2.081 ( 0.000 1.470 0.000) 1.470 2.172 ( 0.000 0.160 0.000) 0.160 2.232 ( 0.000 0.167 0.000) 0.167 2.263 ( 0.000 0.907 0.000) 0.907 2.281 ( 0.000 -0.722 0.000) 0.722 2.322 ( 0.000 -0.641 0.000) 0.641 2.365 ( -0.000 -0.243 0.000) 0.243 2.418 ( 0.000 -0.290 0.000) 0.290 2.439 ( 0.000 -3.433 -0.000) 3.433 2.483 ( 0.000 2.694 0.000) 2.694 2.494 ( -0.000 -0.433 -0.000) 0.433 2.526 ( 0.000 0.610 0.000) 0.610 2.585 ( 0.000 2.040 0.000) 2.040 2.601 ( 0.000 1.754 0.000) 1.754 2.626 ( 0.000 2.335 -0.000) 2.335 2.663 ( 0.000 0.065 0.000) 0.065 2.711 ( 0.000 -1.334 0.000) 1.334 2.719 ( 0.000 0.797 -0.000) 0.797 2.770 ( 0.000 0.708 -0.000) 0.708 2.780 ( 0.000 3.331 0.000) 3.331 2.886 ( 0.000 -1.379 0.000) 1.379 2.921 ( 0.000 -0.274 0.000) 0.274 2.931 ( 0.000 -0.287 0.000) 0.287 2.971 ( 0.000 0.312 0.000) 0.312 2.983 ( 0.000 0.735 0.000) 0.735 3.032 ( 0.000 3.323 0.000) 3.323 3.122 ( 0.000 -1.262 0.000) 1.262 3.213 ( -0.000 -1.284 0.000) 1.284 3.217 ( 0.000 2.523 0.000) 2.523 3.252 ( 0.000 -1.902 0.000) 1.902 3.293 ( 0.000 -1.784 0.000) 1.784 3.298 ( -0.000 -0.526 0.000) 0.526 3.344 ( 0.000 0.439 0.000) 0.439 3.497 ( 0.000 2.698 0.000) 2.698 3.590 ( 0.000 1.199 0.000) 1.199 3.658 ( 0.000 2.585 0.000) 2.585 3.685 ( 0.000 0.204 0.000) 0.204 3.726 ( 0.000 0.436 0.000) 0.436 3.786 ( 0.000 -0.030 0.000) 0.030 3.844 ( 0.000 -2.005 0.000) 2.005 3.892 ( 0.000 -1.822 0.000) 1.822 3.914 ( -0.000 -0.283 0.000) 0.283 3.917 ( 0.000 -1.340 -0.000) 1.340 3.959 ( 0.000 1.380 0.000) 1.380 4.006 ( 0.000 -0.250 0.000) 0.250 4.022 ( 0.000 -0.798 -0.000) 0.798 4.090 ( 0.000 -0.989 0.000) 0.989 4.118 ( 0.000 0.153 0.000) 0.153 4.213 ( 0.000 -1.006 0.000) 1.006 4.345 ( 0.000 0.197 0.000) 0.197 4.360 ( -0.000 0.462 0.000) 0.462 4.403 ( 0.000 0.073 0.000) 0.073 4.424 ( -0.000 -0.560 0.000) 0.560 4.551 ( 0.000 0.406 0.000) 0.406 4.574 ( 0.000 -1.730 0.000) 1.730 4.611 ( 0.000 -2.304 0.000) 2.304 4.643 ( 0.000 -2.967 0.000) 2.967 4.873 ( 0.000 0.412 0.000) 0.412 4.914 ( 0.000 -0.790 0.000) 0.790 4.981 ( 0.000 1.816 0.000) 1.816 4.991 ( -0.000 1.592 0.000) 1.592 5.121 ( 0.000 0.398 0.000) 0.398 5.142 ( -0.000 -0.369 0.000) 0.369 5.305 ( 0.000 -1.159 0.000) 1.159 5.314 ( 0.000 -0.673 0.000) 0.673 5.498 ( 0.000 0.036 0.000) 0.036 5.534 ( 0.000 -0.964 0.000) 0.964 5.677 ( 0.000 -0.425 0.000) 0.425 5.681 ( 0.000 -0.860 0.000) 0.860 5.983 ( 0.000 0.636 0.000) 0.636 5.986 ( 0.000 0.654 0.000) 0.654 6.111 ( 0.000 0.096 0.000) 0.096 6.112 ( 0.000 0.309 0.000) 0.309 8.737 ( 0.000 -1.250 0.000) 1.250 8.749 ( -0.000 0.578 0.000) 0.578 8.765 ( -0.000 -1.088 -0.000) 1.088 8.766 ( 0.000 0.893 0.000) 0.893 11.922 ( 0.000 1.708 0.000) 1.708 11.977 ( 0.000 0.686 -0.000) 0.686 12.185 ( 0.000 0.454 0.000) 0.454 12.244 ( 0.000 -0.317 0.000) 0.317 12.456 ( 0.000 -0.561 0.000) 0.561 12.500 ( 0.000 1.260 0.000) 1.260 12.520 ( 0.000 0.221 0.000) 0.221 12.541 ( 0.000 -0.690 0.000) 0.690 12.748 ( 0.000 1.709 0.000) 1.709 12.784 ( 0.000 2.041 0.000) 2.041 12.889 ( 0.000 -0.588 -0.000) 0.588 12.925 ( 0.000 -1.269 0.000) 1.269 13.672 ( 0.000 -0.408 0.000) 0.408 13.738 ( 0.000 0.432 0.000) 0.432 13.848 ( -0.000 0.562 0.000) 0.562 13.851 ( 0.000 0.161 0.000) 0.161 14.113 ( 0.000 -1.060 0.000) 1.060 14.252 ( 0.000 -2.091 0.000) 2.091 14.291 ( 0.000 -1.594 0.000) 1.594 14.340 ( 0.000 -2.560 0.000) 2.560 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 0.000 10.384 0.000) 10.384 0.459 ( 0.000 8.490 0.000) 8.490 0.599 ( 0.000 1.985 0.000) 1.985 0.748 ( 0.000 4.336 0.000) 4.336 0.771 ( 0.000 3.225 0.000) 3.225 0.858 ( 0.000 0.753 0.000) 0.753 0.872 ( 0.000 7.374 0.000) 7.374 0.883 ( 0.000 0.101 0.000) 0.101 0.932 ( 0.000 1.079 0.000) 1.079 0.952 ( 0.000 6.135 0.000) 6.135 1.029 ( 0.000 -0.497 0.000) 0.497 1.064 ( 0.000 -2.269 0.000) 2.269 1.100 ( 0.000 -3.512 0.000) 3.512 1.115 ( 0.000 -2.032 0.000) 2.032 1.164 ( 0.000 4.424 0.000) 4.424 1.170 ( 0.000 2.629 0.000) 2.629 1.269 ( 0.000 0.316 0.000) 0.316 1.310 ( 0.000 -0.262 0.000) 0.262 1.351 ( 0.000 -2.774 0.000) 2.774 1.381 ( 0.000 -4.408 0.000) 4.408 1.424 ( 0.000 2.473 0.000) 2.473 1.490 ( 0.000 -1.416 0.000) 1.416 1.494 ( 0.000 0.225 0.000) 0.225 1.533 ( 0.000 -4.704 0.000) 4.704 1.555 ( 0.000 0.516 0.000) 0.516 1.617 ( 0.000 -0.500 0.000) 0.500 1.658 ( 0.000 2.696 0.000) 2.696 1.729 ( 0.000 0.302 0.000) 0.302 1.749 ( 0.000 -2.105 0.000) 2.105 1.802 ( 0.000 -0.616 0.000) 0.616 1.899 ( 0.000 -2.680 0.000) 2.680 1.958 ( 0.000 -1.991 0.000) 1.991 1.987 ( 0.000 0.696 0.000) 0.696 2.046 ( 0.000 -0.733 0.000) 0.733 2.061 ( 0.000 2.107 0.000) 2.107 2.090 ( 0.000 -0.690 0.000) 0.690 2.172 ( 0.000 -1.941 0.000) 1.941 2.218 ( 0.000 -0.025 0.000) 0.025 2.237 ( 0.000 -1.538 0.000) 1.538 2.280 ( 0.000 -1.215 0.000) 1.215 2.322 ( 0.000 1.778 0.000) 1.778 2.358 ( 0.000 2.725 0.000) 2.725 2.383 ( 0.000 1.005 0.000) 1.005 2.407 ( 0.000 -1.088 0.000) 1.088 2.435 ( 0.000 3.508 0.000) 3.508 2.494 ( 0.000 -2.926 0.000) 2.926 2.563 ( 0.000 0.096 0.000) 0.096 2.602 ( 0.000 4.551 0.000) 4.551 2.611 ( 0.000 1.351 0.000) 1.351 2.648 ( 0.000 -0.030 0.000) 0.030 2.699 ( 0.000 0.704 0.000) 0.704 2.744 ( 0.000 -2.035 0.000) 2.035 2.812 ( 0.000 2.670 0.000) 2.670 2.817 ( 0.000 4.186 0.000) 4.186 2.831 ( 0.000 -0.511 0.000) 0.511 2.852 ( 0.000 -2.891 0.000) 2.891 2.907 ( 0.000 0.211 0.000) 0.211 2.912 ( 0.000 -0.492 0.000) 0.492 2.975 ( 0.000 -1.398 0.000) 1.398 3.030 ( 0.000 -0.646 0.000) 0.646 3.044 ( 0.000 -0.928 0.000) 0.928 3.099 ( 0.000 0.460 0.000) 0.460 3.190 ( 0.000 0.557 0.000) 0.557 3.200 ( 0.000 1.525 0.000) 1.525 3.265 ( 0.000 -0.093 0.000) 0.093 3.273 ( 0.000 0.109 0.000) 0.109 3.334 ( 0.000 -0.585 0.000) 0.585 3.349 ( 0.000 -0.121 0.000) 0.121 3.576 ( 0.000 2.239 0.000) 2.239 3.644 ( 0.000 1.010 0.000) 1.010 3.680 ( 0.000 0.262 0.000) 0.262 3.733 ( 0.000 -0.829 0.000) 0.829 3.761 ( 0.000 0.773 0.000) 0.773 3.776 ( 0.000 1.271 0.000) 1.271 3.801 ( 0.000 -0.520 0.000) 0.520 3.820 ( 0.000 -0.607 0.000) 0.607 3.873 ( 0.000 -1.436 0.000) 1.436 3.883 ( 0.000 -0.344 0.000) 0.344 3.924 ( 0.000 -2.166 0.000) 2.166 4.013 ( 0.000 -0.911 0.000) 0.911 4.076 ( 0.000 -0.410 0.000) 0.410 4.115 ( 0.000 -0.985 0.000) 0.985 4.170 ( 0.000 0.383 0.000) 0.383 4.180 ( 0.000 -0.133 0.000) 0.133 4.283 ( 0.000 0.980 0.000) 0.980 4.313 ( 0.000 -0.364 0.000) 0.364 4.406 ( 0.000 0.918 0.000) 0.918 4.450 ( 0.000 -0.751 0.000) 0.751 4.539 ( 0.000 -1.636 0.000) 1.636 4.553 ( 0.000 -1.976 0.000) 1.976 4.595 ( 0.000 -2.392 0.000) 2.392 4.598 ( 0.000 -1.803 0.000) 1.803 4.815 ( 0.000 0.503 0.000) 0.503 4.840 ( 0.000 0.121 0.000) 0.121 5.005 ( 0.000 1.117 0.000) 1.117 5.037 ( 0.000 1.857 0.000) 1.857 5.069 ( 0.000 -0.127 0.000) 0.127 5.112 ( 0.000 0.330 0.000) 0.330 5.314 ( 0.000 0.166 0.000) 0.166 5.347 ( 0.000 -1.031 0.000) 1.031 5.488 ( 0.000 -0.460 0.000) 0.460 5.503 ( 0.000 -1.136 0.000) 1.136 5.668 ( 0.000 0.003 0.000) 0.003 5.672 ( 0.000 -0.065 0.000) 0.065 5.990 ( 0.000 0.785 0.000) 0.785 5.992 ( 0.000 0.832 0.000) 0.832 6.111 ( 0.000 -0.111 0.000) 0.111 6.123 ( 0.000 -0.185 0.000) 0.185 8.657 ( 0.000 -0.387 0.000) 0.387 8.684 ( 0.000 -1.305 0.000) 1.305 8.819 ( 0.000 0.718 0.000) 0.718 8.846 ( 0.000 -0.127 0.000) 0.127 11.904 ( 0.000 2.493 0.000) 2.493 11.921 ( 0.000 1.909 0.000) 1.909 12.178 ( 0.000 0.327 0.000) 0.327 12.229 ( 0.000 -1.236 0.000) 1.236 12.498 ( 0.000 1.109 0.000) 1.109 12.521 ( 0.000 0.713 0.000) 0.713 12.534 ( 0.000 -0.639 0.000) 0.639 12.569 ( 0.000 -1.304 0.000) 1.304 12.774 ( 0.000 2.951 0.000) 2.951 12.836 ( 0.000 2.146 0.000) 2.146 12.888 ( 0.000 -0.343 0.000) 0.343 12.902 ( 0.000 0.448 0.000) 0.448 13.700 ( 0.000 0.047 0.000) 0.047 13.726 ( 0.000 0.101 0.000) 0.101 13.805 ( 0.000 2.036 0.000) 2.036 13.853 ( 0.000 1.116 0.000) 1.116 14.106 ( 0.000 -0.411 0.000) 0.411 14.236 ( 0.000 -3.340 0.000) 3.340 14.239 ( 0.000 -1.736 0.000) 1.736 14.272 ( 0.000 -3.522 0.000) 3.522 ======================= Grid point 11 (8/40) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 1.641 8.522 -1.449) 8.799 0.533 ( 7.551 5.306 -0.293) 9.234 0.667 ( 3.546 1.371 3.218) 4.981 0.716 ( -3.080 1.054 -1.302) 3.506 0.775 ( -2.847 7.569 -0.788) 8.125 0.797 ( -2.031 1.478 -3.637) 4.420 0.849 ( 0.789 1.246 -1.173) 1.884 0.894 ( -0.633 4.388 0.054) 4.434 0.911 ( -0.915 6.233 2.080) 6.635 0.950 ( 0.059 0.322 1.174) 1.219 1.031 ( -2.570 -0.590 -1.291) 2.936 1.066 ( 1.080 -0.797 -0.830) 1.578 1.110 ( 2.778 0.387 -1.117) 3.019 1.131 ( 4.105 1.488 1.773) 4.713 1.182 ( 0.048 -1.486 -2.264) 2.708 1.229 ( -2.565 0.622 -0.453) 2.678 1.234 ( 3.905 0.014 -0.290) 3.916 1.287 ( -0.355 -3.285 0.137) 3.307 1.374 ( 0.852 -3.652 2.120) 4.309 1.405 ( -1.946 1.805 -0.266) 2.667 1.412 ( -0.217 -1.531 1.465) 2.130 1.485 ( 0.373 -2.613 -0.776) 2.751 1.489 ( -1.061 -0.145 1.594) 1.920 1.546 ( 2.087 0.380 -1.744) 2.746 1.554 ( -1.136 -2.782 0.746) 3.096 1.603 ( -1.607 -2.427 0.447) 2.945 1.660 ( -0.003 0.920 -0.561) 1.078 1.732 ( 0.465 -2.183 0.091) 2.234 1.758 ( -1.525 0.724 1.596) 2.323 1.772 ( -1.557 -1.835 0.232) 2.417 1.832 ( -2.690 -0.249 -0.579) 2.763 1.920 ( -4.306 -0.655 0.061) 4.356 1.969 ( -0.907 1.558 -1.546) 2.375 2.008 ( 1.238 -0.796 -0.130) 1.477 2.070 ( -0.704 -1.089 -0.828) 1.539 2.114 ( -0.016 2.781 1.123) 2.999 2.195 ( -0.468 0.770 -0.562) 1.062 2.212 ( 1.892 -1.433 2.116) 3.180 2.280 ( 2.042 2.151 -1.064) 3.152 2.308 ( 0.300 -1.758 0.172) 1.791 2.315 ( 2.356 0.626 -0.195) 2.446 2.353 ( -1.503 2.931 1.617) 3.670 2.380 ( 1.583 0.108 -3.069) 3.455 2.412 ( 0.779 0.262 -1.332) 1.566 2.461 ( -0.148 0.479 3.573) 3.608 2.502 ( 0.937 -1.186 -0.405) 1.565 2.559 ( -0.744 1.336 2.398) 2.844 2.602 ( -0.608 0.150 -1.175) 1.331 2.616 ( 0.567 1.646 0.541) 1.823 2.648 ( -0.403 0.331 0.761) 0.923 2.682 ( -0.657 0.587 -1.394) 1.650 2.728 ( -1.184 -1.514 -4.457) 4.854 2.758 ( -1.942 0.577 0.351) 2.057 2.827 ( -0.336 0.541 0.800) 1.022 2.831 ( 0.748 3.738 0.158) 3.815 2.848 ( 0.093 0.705 -0.221) 0.745 2.911 ( -0.178 -0.608 0.610) 0.880 2.925 ( 1.078 -0.279 -1.491) 1.861 2.973 ( -0.879 -1.472 1.449) 2.245 3.018 ( -1.363 0.531 -1.502) 2.096 3.056 ( 0.606 -2.534 1.161) 2.853 3.092 ( 1.009 1.831 -1.049) 2.339 3.175 ( -0.210 -0.536 2.105) 2.183 3.233 ( 0.574 -0.104 -0.261) 0.639 3.254 ( -0.619 0.365 -0.643) 0.964 3.271 ( 0.195 0.962 -0.262) 1.016 3.316 ( -1.288 -0.240 -0.689) 1.480 3.347 ( -0.263 -0.134 0.841) 0.891 3.569 ( -0.478 3.181 0.207) 3.223 3.633 ( -0.478 1.324 -1.182) 1.838 3.678 ( 0.039 -0.126 0.136) 0.190 3.715 ( -0.917 0.920 0.887) 1.573 3.757 ( -1.059 1.359 0.118) 1.727 3.779 ( 0.034 -0.033 -0.297) 0.301 3.807 ( 1.563 -0.389 0.520) 1.693 3.852 ( -1.161 -2.418 0.895) 2.828 3.886 ( 2.647 -0.604 0.213) 2.723 3.892 ( 1.291 -0.197 -1.177) 1.758 3.917 ( -0.016 -2.198 -0.195) 2.206 4.006 ( -1.086 -0.773 1.687) 2.150 4.067 ( -2.431 -0.826 -2.549) 3.618 4.075 ( -0.940 -0.192 1.043) 1.417 4.144 ( -1.778 0.434 0.659) 1.945 4.187 ( -0.186 -0.920 1.230) 1.547 4.322 ( 2.896 0.801 -0.527) 3.050 4.354 ( 2.668 -0.295 0.085) 2.686 4.396 ( -0.536 0.996 -0.407) 1.202 4.437 ( -0.952 -0.575 -0.510) 1.223 4.528 ( -0.668 -2.319 -0.247) 2.426 4.549 ( -0.309 -1.612 0.039) 1.641 4.571 ( -1.199 -1.853 0.322) 2.230 4.598 ( -0.482 -2.440 -0.123) 2.490 4.850 ( 2.962 0.818 -0.361) 3.094 4.880 ( 2.938 0.107 0.350) 2.961 4.993 ( -0.438 1.751 -0.036) 1.806 5.057 ( -1.523 0.057 0.089) 1.527 5.084 ( 3.321 0.288 0.151) 3.337 5.120 ( 0.985 0.198 -0.009) 1.005 5.302 ( -1.331 -0.380 0.133) 1.391 5.319 ( -2.032 -0.880 0.068) 2.216 5.499 ( 0.029 -0.662 0.073) 0.667 5.507 ( 1.127 -0.506 -0.321) 1.276 5.659 ( -0.324 -0.335 0.052) 0.469 5.674 ( -0.211 -0.518 -0.044) 0.561 5.994 ( 0.266 0.765 0.181) 0.831 5.997 ( 0.263 0.757 0.225) 0.833 6.112 ( 0.100 -0.020 -0.144) 0.177 6.121 ( -0.085 0.009 -0.251) 0.266 8.679 ( 1.912 -0.663 0.092) 2.025 8.701 ( 1.604 -1.208 0.117) 2.011 8.801 ( -1.762 0.820 0.128) 1.948 8.823 ( -2.056 0.160 -0.193) 2.072 11.932 ( 2.688 2.583 0.086) 3.729 11.966 ( 3.299 1.505 -0.310) 3.639 12.184 ( 0.424 0.125 0.131) 0.462 12.229 ( 0.009 -1.222 0.047) 1.223 12.476 ( -3.005 -0.622 0.093) 3.070 12.493 ( -0.302 0.108 -0.630) 0.707 12.542 ( 0.086 0.432 -0.367) 0.573 12.553 ( -1.474 -0.658 0.685) 1.753 12.787 ( 1.088 3.083 0.104) 3.271 12.835 ( -0.093 2.312 -0.020) 2.314 12.887 ( -0.303 -0.053 0.140) 0.338 12.899 ( -0.083 -0.226 0.153) 0.285 13.684 ( -0.556 0.566 -0.742) 1.086 13.736 ( 0.489 -0.331 -0.457) 0.747 13.832 ( 1.864 1.886 1.064) 2.857 13.866 ( 0.231 0.797 1.668) 1.863 14.099 ( -0.318 -0.610 -0.742) 1.012 14.213 ( -1.219 -3.178 -1.120) 3.584 14.245 ( 0.176 -2.377 0.605) 2.460 14.277 ( 0.191 -3.243 0.066) 3.249 ======================= Grid point 12 (9/40) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 0.000 4.771 0.000) 4.771 0.593 ( 0.000 6.475 0.000) 6.475 0.663 ( 0.000 -0.697 0.000) 0.697 0.718 ( 0.000 7.251 0.000) 7.251 0.743 ( 0.000 3.912 -0.000) 3.912 0.792 ( 0.000 0.086 0.000) 0.086 0.857 ( 0.000 5.984 0.000) 5.984 0.863 ( 0.000 0.264 0.000) 0.264 0.936 ( 0.000 5.094 -0.000) 5.094 0.964 ( 0.000 2.818 0.000) 2.818 0.995 ( 0.000 -3.717 0.000) 3.717 1.045 ( 0.000 1.867 0.000) 1.867 1.153 ( 0.000 1.227 0.000) 1.227 1.163 ( -0.000 2.520 -0.000) 2.520 1.183 ( 0.000 -2.474 0.000) 2.474 1.195 ( -0.000 -4.430 0.000) 4.430 1.271 ( 0.000 -2.064 0.000) 2.064 1.324 ( -0.000 -1.138 0.000) 1.138 1.353 ( 0.000 -1.751 0.000) 1.751 1.386 ( 0.000 -2.225 0.000) 2.225 1.430 ( 0.000 -0.250 0.000) 0.250 1.471 ( 0.000 -1.271 0.000) 1.271 1.478 ( 0.000 -2.268 0.000) 2.268 1.528 ( 0.000 -1.572 0.000) 1.572 1.559 ( 0.000 -0.876 0.000) 0.876 1.587 ( 0.000 -4.145 0.000) 4.145 1.675 ( 0.000 -0.241 0.000) 0.241 1.699 ( -0.000 0.945 0.000) 0.945 1.773 ( 0.000 -1.177 -0.000) 1.177 1.773 ( -0.000 -2.340 0.000) 2.340 1.805 ( 0.000 0.818 0.000) 0.818 1.863 ( 0.000 1.130 0.000) 1.130 1.947 ( 0.000 0.326 0.000) 0.326 2.043 ( 0.000 -0.127 0.000) 0.127 2.062 ( 0.000 -0.342 0.000) 0.342 2.098 ( 0.000 4.263 0.000) 4.263 2.181 ( 0.000 0.540 0.000) 0.540 2.259 ( 0.000 2.331 -0.000) 2.331 2.290 ( 0.000 1.871 0.000) 1.871 2.309 ( 0.000 -3.466 0.000) 3.466 2.330 ( 0.000 3.142 -0.000) 3.142 2.355 ( 0.000 1.928 0.000) 1.928 2.392 ( 0.000 -1.599 0.000) 1.599 2.410 ( 0.000 0.615 0.000) 0.615 2.488 ( 0.000 -0.228 -0.000) 0.228 2.497 ( -0.000 0.112 0.000) 0.112 2.555 ( 0.000 1.706 0.000) 1.706 2.614 ( 0.000 0.310 0.000) 0.310 2.617 ( -0.000 -2.339 -0.000) 2.339 2.629 ( 0.000 0.340 0.000) 0.340 2.660 ( 0.000 -0.503 0.000) 0.503 2.702 ( 0.000 1.266 -0.000) 1.266 2.743 ( 0.000 1.058 0.000) 1.058 2.831 ( 0.000 4.352 -0.000) 4.352 2.831 ( -0.000 -1.095 0.000) 1.095 2.858 ( 0.000 1.216 0.000) 1.216 2.917 ( -0.000 -0.260 0.000) 0.260 2.925 ( 0.000 -0.344 -0.000) 0.344 2.959 ( 0.000 -1.385 0.000) 1.385 2.997 ( 0.000 0.872 0.000) 0.872 3.065 ( 0.000 -0.851 0.000) 0.851 3.107 ( 0.000 -0.289 0.000) 0.289 3.193 ( 0.000 -1.032 0.000) 1.032 3.232 ( 0.000 -1.713 0.000) 1.713 3.238 ( 0.000 1.611 0.000) 1.611 3.276 ( 0.000 0.729 0.000) 0.729 3.293 ( 0.000 0.264 0.000) 0.264 3.350 ( 0.000 0.101 0.000) 0.101 3.566 ( 0.000 3.945 0.000) 3.945 3.621 ( 0.000 1.719 0.000) 1.719 3.683 ( 0.000 -0.410 0.000) 0.410 3.712 ( 0.000 2.187 0.000) 2.187 3.741 ( 0.000 0.988 0.000) 0.988 3.786 ( 0.000 0.070 0.000) 0.070 3.818 ( 0.000 -0.463 0.000) 0.463 3.841 ( 0.000 -2.665 0.000) 2.665 3.893 ( 0.000 -1.591 0.000) 1.591 3.897 ( 0.000 -0.757 0.000) 0.757 3.977 ( -0.000 -2.275 0.000) 2.275 3.985 ( 0.000 0.583 0.000) 0.583 4.009 ( 0.000 0.045 0.000) 0.045 4.072 ( 0.000 -0.847 0.000) 0.847 4.127 ( 0.000 0.630 0.000) 0.630 4.189 ( 0.000 -1.183 0.000) 1.183 4.355 ( 0.000 0.753 0.000) 0.753 4.371 ( -0.000 0.498 0.000) 0.498 4.405 ( 0.000 0.044 0.000) 0.044 4.414 ( 0.000 -0.380 0.000) 0.380 4.521 ( 0.000 -2.787 -0.000) 2.787 4.545 ( 0.000 -1.613 0.000) 1.613 4.559 ( 0.000 -1.951 0.000) 1.951 4.593 ( -0.000 -2.139 0.000) 2.139 4.889 ( 0.000 1.005 0.000) 1.005 4.911 ( 0.000 0.314 0.000) 0.314 5.013 ( 0.000 1.246 0.000) 1.246 5.013 ( -0.000 0.759 -0.000) 0.759 5.127 ( 0.000 0.139 0.000) 0.139 5.136 ( -0.000 -0.248 0.000) 0.248 5.279 ( 0.000 -1.145 0.000) 1.145 5.296 ( 0.000 -0.999 0.000) 0.999 5.500 ( 0.000 0.177 0.000) 0.177 5.518 ( 0.000 -0.558 0.000) 0.558 5.662 ( 0.000 -0.872 0.000) 0.872 5.665 ( 0.000 -0.750 0.000) 0.750 5.998 ( 0.000 0.738 0.000) 0.738 6.001 ( 0.000 0.699 0.000) 0.699 6.113 ( 0.000 0.085 0.000) 0.085 6.118 ( 0.000 0.206 0.000) 0.206 8.710 ( 0.000 -1.287 0.000) 1.287 8.730 ( -0.000 -1.761 0.000) 1.761 8.774 ( -0.000 1.280 0.000) 1.280 8.787 ( 0.000 1.047 0.000) 1.047 11.970 ( 0.000 2.840 0.000) 2.840 12.002 ( 0.000 1.670 -0.000) 1.670 12.190 ( 0.000 -0.067 0.000) 0.067 12.229 ( 0.000 -1.228 0.000) 1.228 12.439 ( 0.000 -0.935 0.000) 0.935 12.487 ( 0.000 -2.529 0.000) 2.529 12.528 ( 0.000 1.250 0.000) 1.250 12.549 ( 0.000 0.643 0.000) 0.643 12.803 ( 0.000 3.305 0.000) 3.305 12.834 ( 0.000 2.402 0.000) 2.402 12.882 ( 0.000 0.099 -0.000) 0.099 12.900 ( 0.000 -0.854 0.000) 0.854 13.675 ( 0.000 0.817 0.000) 0.817 13.739 ( 0.000 -0.379 0.000) 0.379 13.866 ( 0.000 1.220 0.000) 1.220 13.870 ( 0.000 1.532 0.000) 1.532 14.091 ( 0.000 -0.893 0.000) 0.893 14.193 ( 0.000 -3.621 0.000) 3.621 14.250 ( 0.000 -2.248 0.000) 2.248 14.278 ( 0.000 -3.208 0.000) 3.208 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.000 4.075 0.000) 4.075 0.624 ( 0.000 0.015 0.000) 0.015 0.626 ( 0.000 7.146 0.000) 7.146 0.737 ( 0.000 -4.092 0.000) 4.092 0.825 ( 0.000 3.258 0.000) 3.258 0.864 ( 0.000 -0.334 0.000) 0.334 0.905 ( 0.000 1.667 0.000) 1.667 0.934 ( 0.000 -0.948 0.000) 0.948 0.991 ( 0.000 2.681 0.000) 2.681 1.000 ( 0.000 -1.026 0.000) 1.026 1.008 ( 0.000 0.977 0.000) 0.977 1.032 ( 0.000 -0.295 0.000) 0.295 1.081 ( 0.000 -1.251 0.000) 1.251 1.095 ( 0.000 -0.285 0.000) 0.285 1.225 ( 0.000 1.263 0.000) 1.263 1.234 ( 0.000 1.212 0.000) 1.212 1.266 ( 0.000 1.926 0.000) 1.926 1.286 ( 0.000 -0.299 0.000) 0.299 1.336 ( 0.000 0.793 0.000) 0.793 1.380 ( 0.000 1.279 0.000) 1.279 1.423 ( 0.000 -4.231 0.000) 4.231 1.449 ( 0.000 -2.165 0.000) 2.165 1.492 ( 0.000 2.356 0.000) 2.356 1.505 ( 0.000 0.597 0.000) 0.597 1.576 ( 0.000 1.136 0.000) 1.136 1.601 ( 0.000 -1.165 0.000) 1.165 1.714 ( 0.000 2.466 0.000) 2.466 1.722 ( 0.000 -0.048 0.000) 0.048 1.730 ( 0.000 -0.238 0.000) 0.238 1.765 ( 0.000 -2.655 0.000) 2.655 1.864 ( 0.000 -0.361 0.000) 0.361 1.892 ( 0.000 -2.969 0.000) 2.969 2.005 ( 0.000 0.448 0.000) 0.448 2.017 ( 0.000 -1.215 0.000) 1.215 2.101 ( 0.000 0.835 0.000) 0.835 2.110 ( 0.000 2.295 0.000) 2.295 2.121 ( 0.000 -2.053 0.000) 2.053 2.173 ( 0.000 -3.382 0.000) 3.382 2.229 ( 0.000 2.178 0.000) 2.178 2.278 ( 0.000 -1.146 0.000) 1.146 2.362 ( 0.000 0.915 0.000) 0.915 2.373 ( 0.000 -1.121 0.000) 1.121 2.398 ( 0.000 1.361 0.000) 1.361 2.414 ( 0.000 1.088 0.000) 1.088 2.476 ( 0.000 1.033 0.000) 1.033 2.503 ( 0.000 -0.003 0.000) 0.003 2.558 ( 0.000 2.915 0.000) 2.915 2.630 ( 0.000 -1.838 0.000) 1.838 2.674 ( 0.000 3.801 0.000) 3.801 2.696 ( 0.000 -0.239 0.000) 0.239 2.708 ( 0.000 0.252 0.000) 0.252 2.716 ( 0.000 3.561 0.000) 3.561 2.769 ( 0.000 -4.277 0.000) 4.277 2.777 ( 0.000 -2.437 0.000) 2.437 2.854 ( 0.000 -0.647 0.000) 0.647 2.859 ( 0.000 -0.401 0.000) 0.401 2.920 ( 0.000 1.034 0.000) 1.034 2.924 ( 0.000 1.938 0.000) 1.938 2.941 ( 0.000 -1.302 0.000) 1.302 2.977 ( 0.000 -2.947 0.000) 2.947 3.066 ( 0.000 1.703 0.000) 1.703 3.095 ( 0.000 -0.865 0.000) 0.865 3.209 ( 0.000 0.641 0.000) 0.641 3.214 ( 0.000 0.093 0.000) 0.093 3.279 ( 0.000 0.876 0.000) 0.876 3.283 ( 0.000 0.569 0.000) 0.569 3.328 ( 0.000 0.180 0.000) 0.180 3.340 ( 0.000 -0.718 0.000) 0.718 3.626 ( 0.000 2.889 0.000) 2.889 3.664 ( 0.000 0.706 0.000) 0.706 3.680 ( 0.000 -0.249 0.000) 0.249 3.694 ( 0.000 -2.895 0.000) 2.895 3.770 ( 0.000 -0.288 0.000) 0.288 3.777 ( 0.000 -0.481 0.000) 0.481 3.788 ( 0.000 0.714 0.000) 0.714 3.806 ( 0.000 -0.760 0.000) 0.760 3.858 ( 0.000 0.085 0.000) 0.085 3.878 ( 0.000 -1.727 0.000) 1.727 3.944 ( 0.000 3.991 0.000) 3.991 3.996 ( 0.000 -1.142 0.000) 1.142 4.067 ( 0.000 -0.015 0.000) 0.015 4.087 ( 0.000 -1.738 0.000) 1.738 4.175 ( 0.000 0.182 0.000) 0.182 4.178 ( 0.000 -0.117 0.000) 0.117 4.298 ( 0.000 0.530 0.000) 0.530 4.306 ( 0.000 -0.332 0.000) 0.332 4.424 ( 0.000 0.833 0.000) 0.833 4.438 ( 0.000 -0.542 0.000) 0.542 4.515 ( 0.000 -0.656 0.000) 0.656 4.517 ( 0.000 -1.083 0.000) 1.083 4.560 ( 0.000 -0.802 0.000) 0.802 4.566 ( 0.000 -1.180 0.000) 1.180 4.825 ( 0.000 0.478 0.000) 0.478 4.835 ( 0.000 -0.501 0.000) 0.501 5.034 ( 0.000 1.467 0.000) 1.467 5.056 ( 0.000 -0.656 0.000) 0.656 5.080 ( 0.000 1.726 0.000) 1.726 5.108 ( 0.000 -0.806 0.000) 0.806 5.319 ( 0.000 0.343 0.000) 0.343 5.329 ( 0.000 -0.695 0.000) 0.695 5.480 ( 0.000 -0.173 0.000) 0.173 5.484 ( 0.000 -0.598 0.000) 0.598 5.669 ( 0.000 0.086 0.000) 0.086 5.670 ( 0.000 -0.074 0.000) 0.074 6.003 ( 0.000 0.449 0.000) 0.449 6.005 ( 0.000 0.318 0.000) 0.318 6.111 ( 0.000 0.105 0.000) 0.105 6.116 ( 0.000 -0.386 0.000) 0.386 8.652 ( 0.000 -0.007 0.000) 0.007 8.661 ( 0.000 -0.887 0.000) 0.887 8.835 ( 0.000 0.707 0.000) 0.707 8.844 ( 0.000 -0.199 0.000) 0.199 11.945 ( 0.000 1.361 0.000) 1.361 11.951 ( 0.000 0.776 0.000) 0.776 12.184 ( 0.000 0.433 0.000) 0.433 12.201 ( 0.000 -1.271 0.000) 1.271 12.511 ( 0.000 0.462 0.000) 0.462 12.522 ( 0.000 -0.494 0.000) 0.494 12.534 ( 0.000 0.417 0.000) 0.417 12.546 ( 0.000 -0.862 0.000) 0.862 12.823 ( 0.000 1.738 0.000) 1.738 12.846 ( 0.000 -0.617 0.000) 0.617 12.908 ( 0.000 1.274 0.000) 1.274 12.915 ( 0.000 0.507 0.000) 0.507 13.707 ( 0.000 0.636 0.000) 0.636 13.720 ( 0.000 -0.558 0.000) 0.558 13.849 ( 0.000 1.881 0.000) 1.881 13.868 ( 0.000 0.096 0.000) 0.096 14.113 ( 0.000 1.315 0.000) 1.315 14.162 ( 0.000 -3.450 0.000) 3.450 14.210 ( 0.000 -0.761 0.000) 0.761 14.219 ( 0.000 -1.650 0.000) 1.650 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( -0.143 5.277 -1.535) 5.498 0.640 ( 2.323 4.186 0.364) 4.801 0.667 ( 1.905 -1.761 0.512) 2.644 0.700 ( -0.305 -1.884 -1.204) 2.257 0.831 ( -1.112 1.519 -2.487) 3.119 0.846 ( 1.957 0.687 -2.546) 3.284 0.882 ( -2.125 2.649 1.476) 3.703 0.933 ( 1.010 -1.028 -0.167) 1.451 0.980 ( -1.496 4.078 0.902) 4.436 1.006 ( 0.175 1.285 0.374) 1.350 1.016 ( 0.387 -0.749 -0.125) 0.852 1.053 ( -0.081 -2.005 0.571) 2.086 1.107 ( 3.667 0.628 -2.158) 4.301 1.143 ( 3.144 -1.605 -1.981) 4.048 1.180 ( -1.755 1.685 -0.215) 2.443 1.206 ( -3.387 -0.999 0.900) 3.644 1.262 ( 1.018 3.009 -0.408) 3.203 1.306 ( 0.655 -0.948 2.932) 3.150 1.324 ( -0.876 2.126 0.783) 2.429 1.384 ( -2.244 -1.938 1.079) 3.156 1.415 ( -0.427 -1.093 -0.787) 1.413 1.455 ( 0.859 -1.617 -1.605) 2.435 1.485 ( -0.743 1.055 0.592) 1.419 1.526 ( 0.424 -1.272 0.717) 1.520 1.544 ( -3.304 0.647 0.164) 3.370 1.564 ( -2.503 -0.962 1.256) 2.961 1.674 ( -1.521 0.238 -1.030) 1.852 1.699 ( -0.769 -1.184 -0.417) 1.473 1.735 ( -1.862 -0.053 1.197) 2.214 1.763 ( -0.435 -1.119 1.369) 1.821 1.831 ( -1.412 0.792 -0.429) 1.675 1.871 ( -1.535 -2.965 -1.000) 3.485 1.986 ( -0.894 0.698 -1.944) 2.251 2.002 ( 0.537 -0.861 -1.306) 1.654 2.099 ( 1.922 3.573 -1.784) 4.432 2.154 ( 0.609 0.874 2.120) 2.373 2.171 ( 3.717 -2.257 1.165) 4.502 2.191 ( 0.721 -1.994 2.039) 2.942 2.269 ( 2.139 1.603 0.046) 2.674 2.314 ( 2.047 -1.132 -0.020) 2.340 2.353 ( 0.813 2.314 -0.604) 2.526 2.387 ( -0.474 -0.341 1.178) 1.315 2.391 ( 0.005 -0.053 0.541) 0.544 2.409 ( -0.595 1.007 0.635) 1.331 2.481 ( 0.572 1.706 -0.065) 1.801 2.521 ( 1.666 -1.059 -0.609) 2.066 2.555 ( 0.041 2.519 -0.311) 2.539 2.613 ( -1.766 -0.668 -0.554) 1.968 2.657 ( -1.949 -0.152 -1.490) 2.458 2.658 ( -3.164 -0.337 -0.011) 3.182 2.671 ( -0.030 2.047 -2.232) 3.028 2.727 ( 0.475 1.453 -1.065) 1.863 2.747 ( -0.016 -1.788 -1.136) 2.118 2.773 ( -0.537 -2.376 0.343) 2.460 2.874 ( 0.623 0.272 2.409) 2.503 2.896 ( 1.182 -0.844 1.058) 1.797 2.913 ( -0.686 1.661 1.200) 2.161 2.920 ( 0.038 0.964 -1.082) 1.449 2.942 ( -0.277 -0.682 0.544) 0.915 2.980 ( 0.307 -3.015 -0.435) 3.062 3.062 ( -0.296 2.153 0.753) 2.300 3.100 ( 0.357 -1.075 -0.119) 1.139 3.183 ( -0.865 1.107 -0.486) 1.486 3.208 ( -0.172 -1.377 -2.457) 2.821 3.278 ( -0.441 0.967 0.609) 1.225 3.287 ( 0.034 0.190 0.088) 0.212 3.323 ( -0.601 0.892 0.230) 1.100 3.340 ( -0.150 -0.639 0.898) 1.112 3.636 ( 0.855 3.268 -0.095) 3.380 3.657 ( -0.218 0.900 -0.806) 1.227 3.673 ( -0.155 -0.241 0.028) 0.288 3.708 ( 0.066 -2.094 2.018) 2.909 3.769 ( -0.044 -0.138 -0.423) 0.448 3.774 ( 0.433 -0.523 -0.315) 0.748 3.803 ( 0.455 0.991 0.689) 1.290 3.824 ( -0.354 -0.889 0.633) 1.148 3.865 ( 0.644 -0.543 -0.121) 0.851 3.876 ( 0.990 -1.541 -0.357) 1.866 3.934 ( 0.255 3.057 -1.579) 3.450 3.984 ( -0.903 -1.695 -0.180) 1.929 4.055 ( -1.094 0.089 -0.478) 1.197 4.067 ( -2.250 -0.779 1.524) 2.827 4.155 ( -1.309 0.629 0.635) 1.585 4.170 ( -0.659 -0.826 0.776) 1.311 4.337 ( 2.841 0.622 -0.383) 2.934 4.347 ( 2.788 -0.392 -0.083) 2.817 4.415 ( -0.648 0.801 -0.618) 1.202 4.428 ( -0.744 -0.482 -0.668) 1.110 4.500 ( -1.123 -0.350 -0.106) 1.181 4.511 ( -0.662 -1.455 0.072) 1.600 4.546 ( -0.924 -0.588 0.383) 1.160 4.556 ( -0.508 -1.569 0.101) 1.653 4.866 ( 3.326 0.728 -0.114) 3.407 4.877 ( 3.221 -0.379 0.081) 3.245 5.027 ( -0.548 1.477 -0.045) 1.576 5.049 ( -0.858 -0.760 0.005) 1.146 5.100 ( 1.885 1.054 -0.062) 2.160 5.117 ( 1.006 -0.507 -0.109) 1.132 5.297 ( -2.097 0.004 0.146) 2.102 5.304 ( -2.133 -0.614 0.185) 2.227 5.492 ( 0.940 0.006 -0.001) 0.940 5.498 ( 1.063 -0.453 -0.021) 1.156 5.657 ( -0.786 0.149 0.016) 0.800 5.664 ( -0.733 -0.466 0.003) 0.869 6.006 ( 0.237 0.400 0.067) 0.469 6.008 ( 0.217 0.269 0.079) 0.354 6.113 ( 0.195 0.158 -0.033) 0.253 6.118 ( 0.134 -0.253 -0.058) 0.292 8.669 ( 1.590 -0.109 -0.023) 1.594 8.677 ( 1.530 -0.894 0.005) 1.771 8.818 ( -1.524 0.737 0.065) 1.695 8.826 ( -1.615 -0.034 -0.032) 1.615 11.979 ( 3.055 1.714 0.011) 3.503 11.991 ( 3.254 0.556 -0.035) 3.301 12.186 ( 0.088 0.273 0.017) 0.288 12.202 ( -0.025 -1.293 0.025) 1.294 12.469 ( -3.274 0.069 0.048) 3.275 12.480 ( -2.789 -0.919 -0.142) 2.939 12.546 ( 0.016 0.205 0.151) 0.256 12.550 ( 0.360 -0.118 -0.112) 0.395 12.836 ( 1.115 1.567 0.083) 1.925 12.853 ( 0.698 -0.263 -0.192) 0.770 12.904 ( -0.571 1.048 0.406) 1.261 12.908 ( -0.730 0.563 0.147) 0.934 13.703 ( -0.090 1.119 -0.471) 1.218 13.724 ( 0.250 -0.871 -0.271) 0.946 13.869 ( 1.294 1.514 1.026) 2.241 13.882 ( 0.715 0.307 1.123) 1.367 14.101 ( -0.560 1.035 -1.233) 1.704 14.144 ( -1.033 -3.144 -1.434) 3.607 14.210 ( -0.001 -0.722 0.600) 0.939 14.223 ( -0.026 -1.899 0.506) 1.965 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 0.000 3.522 0.000) 3.522 0.633 ( 0.000 -2.125 0.000) 2.125 0.695 ( 0.000 3.374 0.000) 3.374 0.730 ( 0.000 -0.516 0.000) 0.516 0.815 ( 0.000 2.004 0.000) 2.004 0.855 ( 0.000 -0.683 0.000) 0.683 0.891 ( 0.000 4.295 0.000) 4.295 0.937 ( 0.000 1.825 0.000) 1.825 0.961 ( 0.000 3.523 0.000) 3.523 1.008 ( 0.000 1.530 0.000) 1.530 1.029 ( 0.000 0.123 0.000) 0.123 1.054 ( 0.000 -5.934 0.000) 5.934 1.088 ( -0.000 0.634 -0.000) 0.634 1.133 ( 0.000 -3.014 0.000) 3.014 1.188 ( 0.000 3.892 0.000) 3.892 1.241 ( -0.000 3.129 0.000) 3.129 1.255 ( -0.000 -0.163 0.000) 0.163 1.307 ( 0.000 -2.541 -0.000) 2.541 1.330 ( 0.000 0.681 0.000) 0.681 1.345 ( 0.000 -1.289 -0.000) 1.289 1.411 ( 0.000 0.132 0.000) 0.132 1.461 ( 0.000 -0.301 0.000) 0.301 1.467 ( -0.000 -3.028 0.000) 3.028 1.471 ( -0.000 -1.982 -0.000) 1.982 1.537 ( 0.000 2.173 0.000) 2.173 1.565 ( 0.000 -0.611 0.000) 0.611 1.655 ( 0.000 -0.392 0.000) 0.392 1.692 ( 0.000 -3.062 -0.000) 3.062 1.726 ( 0.000 0.438 0.000) 0.438 1.758 ( 0.000 -1.675 0.000) 1.675 1.816 ( 0.000 1.192 0.000) 1.192 1.847 ( 0.000 -1.708 0.000) 1.708 1.969 ( 0.000 1.585 0.000) 1.585 2.004 ( 0.000 -1.928 0.000) 1.928 2.125 ( 0.000 3.737 -0.000) 3.737 2.166 ( 0.000 0.758 0.000) 0.758 2.199 ( 0.000 1.346 0.000) 1.346 2.234 ( -0.000 -2.913 0.000) 2.913 2.276 ( 0.000 1.419 -0.000) 1.419 2.338 ( -0.000 -2.649 0.000) 2.649 2.363 ( 0.000 4.003 -0.000) 4.003 2.384 ( 0.000 0.937 0.000) 0.937 2.402 ( 0.000 -0.287 0.000) 0.287 2.403 ( 0.000 0.455 -0.000) 0.455 2.494 ( 0.000 1.020 0.000) 1.020 2.529 ( 0.000 -0.818 -0.000) 0.818 2.557 ( 0.000 1.115 0.000) 1.115 2.593 ( 0.000 1.564 0.000) 1.564 2.599 ( -0.000 -1.556 -0.000) 1.556 2.636 ( 0.000 -1.988 0.000) 1.988 2.665 ( 0.000 3.197 0.000) 3.197 2.734 ( 0.000 1.627 0.000) 1.627 2.741 ( 0.000 -2.478 0.000) 2.478 2.766 ( -0.000 -2.636 0.000) 2.636 2.893 ( 0.000 0.656 0.000) 0.656 2.907 ( 0.000 1.287 0.000) 1.287 2.911 ( 0.000 0.066 0.000) 0.066 2.917 ( -0.000 0.460 -0.000) 0.460 2.937 ( 0.000 0.259 0.000) 0.259 2.981 ( 0.000 -2.694 -0.000) 2.694 3.067 ( 0.000 2.002 0.000) 2.002 3.102 ( 0.000 -0.767 0.000) 0.767 3.178 ( -0.000 -0.311 0.000) 0.311 3.190 ( 0.000 -1.712 0.000) 1.712 3.274 ( 0.000 1.120 0.000) 1.120 3.286 ( 0.000 -0.060 0.000) 0.060 3.316 ( 0.000 1.824 0.000) 1.824 3.344 ( 0.000 -0.807 0.000) 0.807 3.646 ( 0.000 3.365 -0.000) 3.365 3.651 ( 0.000 1.099 0.000) 1.099 3.674 ( 0.000 0.108 0.000) 0.108 3.719 ( 0.000 -1.796 0.000) 1.796 3.762 ( 0.000 1.026 0.000) 1.026 3.781 ( 0.000 -0.828 -0.000) 0.828 3.807 ( 0.000 -0.225 0.000) 0.225 3.815 ( 0.000 -0.344 0.000) 0.344 3.870 ( -0.000 -0.102 -0.000) 0.102 3.885 ( 0.000 -0.881 0.000) 0.881 3.948 ( 0.000 0.262 0.000) 0.262 3.972 ( 0.000 -1.317 0.000) 1.317 4.028 ( 0.000 1.150 0.000) 1.150 4.051 ( 0.000 -1.194 0.000) 1.194 4.144 ( 0.000 1.061 0.000) 1.061 4.167 ( 0.000 -1.129 0.000) 1.129 4.370 ( 0.000 0.621 0.000) 0.621 4.377 ( 0.000 0.007 0.000) 0.007 4.404 ( 0.000 0.015 0.000) 0.015 4.408 ( 0.000 -0.294 -0.000) 0.294 4.488 ( 0.000 -0.347 -0.000) 0.347 4.502 ( 0.000 -1.652 0.000) 1.652 4.539 ( 0.000 -0.305 0.000) 0.305 4.553 ( 0.000 -1.601 0.000) 1.601 4.908 ( 0.000 0.778 0.000) 0.778 4.916 ( 0.000 0.001 0.000) 0.001 5.025 ( 0.000 0.477 0.000) 0.477 5.028 ( -0.000 0.280 0.000) 0.280 5.129 ( 0.000 0.129 0.000) 0.129 5.132 ( -0.000 -0.145 0.000) 0.145 5.266 ( 0.000 -0.052 0.000) 0.052 5.276 ( 0.000 -0.894 0.000) 0.894 5.505 ( 0.000 0.251 -0.000) 0.251 5.510 ( 0.000 -0.274 0.000) 0.274 5.650 ( 0.000 -0.273 0.000) 0.273 5.652 ( -0.000 -0.444 0.000) 0.444 6.010 ( 0.000 0.347 0.000) 0.347 6.011 ( 0.000 0.238 0.000) 0.238 6.115 ( 0.000 0.193 0.000) 0.193 6.119 ( 0.000 -0.112 0.000) 0.112 8.693 ( 0.000 -0.294 0.000) 0.294 8.700 ( 0.000 -1.035 0.000) 1.035 8.796 ( -0.000 0.813 0.000) 0.813 8.802 ( 0.000 0.295 0.000) 0.295 12.022 ( 0.000 1.897 0.000) 1.897 12.032 ( 0.000 0.874 -0.000) 0.874 12.186 ( 0.000 -0.031 0.000) 0.031 12.200 ( 0.000 -1.361 0.000) 1.361 12.428 ( 0.000 -0.018 0.000) 0.018 12.443 ( 0.000 -1.570 0.000) 1.570 12.546 ( 0.000 0.575 0.000) 0.575 12.553 ( 0.000 -0.161 0.000) 0.161 12.854 ( 0.000 1.281 -0.000) 1.281 12.860 ( 0.000 0.363 0.000) 0.363 12.897 ( 0.000 0.815 0.000) 0.815 12.897 ( 0.000 0.446 -0.000) 0.446 13.700 ( 0.000 1.410 0.000) 1.410 13.725 ( 0.000 -0.972 0.000) 0.972 13.892 ( 0.000 1.075 0.000) 1.075 13.897 ( 0.000 0.717 0.000) 0.717 14.087 ( 0.000 0.668 0.000) 0.668 14.123 ( 0.000 -2.882 0.000) 2.882 14.214 ( 0.000 -0.931 0.000) 0.931 14.224 ( 0.000 -1.863 0.000) 1.863 ======================= Grid point 35 (13/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.190 ( -6.961 0.000 10.218) 12.364 0.212 ( 1.463 0.000 11.082) 11.178 0.406 ( 2.957 0.000 19.677) 19.898 0.493 ( -0.981 0.000 -2.260) 2.464 0.503 ( 2.498 0.000 -5.284) 5.844 0.724 ( 7.032 0.000 1.046) 7.109 0.825 ( -1.030 0.000 -2.870) 3.050 0.827 ( -3.251 0.000 -1.443) 3.556 0.858 ( 0.910 0.000 -4.520) 4.611 0.870 ( -5.104 0.000 -5.884) 7.789 1.051 ( -6.715 0.000 4.893) 8.308 1.071 ( 6.785 0.000 0.134) 6.786 1.175 ( 0.813 0.000 4.426) 4.500 1.185 ( -4.948 0.000 1.349) 5.129 1.197 ( 0.283 0.000 -2.212) 2.230 1.236 ( 3.354 0.000 -0.577) 3.403 1.259 ( -2.659 0.000 1.369) 2.990 1.276 ( 2.180 0.000 0.406) 2.217 1.369 ( -0.978 0.000 -4.091) 4.207 1.381 ( 2.511 0.000 -7.395) 7.810 1.444 ( -0.917 0.000 1.120) 1.448 1.511 ( 2.333 0.000 -2.112) 3.147 1.575 ( -1.680 0.000 0.597) 1.783 1.609 ( 1.144 0.000 -1.358) 1.776 1.633 ( 1.227 0.000 0.485) 1.319 1.643 ( 0.602 0.000 0.166) 0.624 1.706 ( -1.088 0.000 3.657) 3.815 1.735 ( 1.078 0.000 0.937) 1.428 1.748 ( -0.966 0.000 0.035) 0.967 1.789 ( 0.884 0.000 -1.912) 2.106 1.967 ( -4.991 0.000 0.380) 5.006 1.974 ( 0.601 0.000 3.459) 3.511 1.980 ( 1.464 0.000 2.393) 2.805 1.999 ( -2.506 0.000 0.637) 2.585 2.086 ( 2.363 0.000 -0.013) 2.363 2.115 ( 1.059 0.000 -0.925) 1.406 2.151 ( -0.620 0.000 -0.996) 1.173 2.167 ( 0.237 0.000 -2.501) 2.513 2.192 ( -0.288 0.000 -0.835) 0.883 2.217 ( 2.119 0.000 0.485) 2.173 2.290 ( -1.512 0.000 -0.920) 1.770 2.348 ( 1.057 0.000 -2.279) 2.512 2.389 ( 2.030 0.000 1.887) 2.772 2.441 ( 0.497 0.000 -0.675) 0.838 2.459 ( -2.183 0.000 0.055) 2.184 2.474 ( 2.654 0.000 0.999) 2.836 2.546 ( 1.177 0.000 -1.228) 1.701 2.556 ( 1.077 0.000 0.278) 1.112 2.588 ( 0.730 0.000 -1.398) 1.577 2.605 ( -0.027 0.000 -0.830) 0.830 2.631 ( -3.445 0.000 2.026) 3.997 2.673 ( 0.841 0.000 0.310) 0.896 2.717 ( 1.592 0.000 1.104) 1.938 2.755 ( 0.088 0.000 -1.721) 1.723 2.786 ( -3.983 0.000 0.323) 3.996 2.837 ( -2.445 0.000 -0.438) 2.484 2.855 ( 2.487 0.000 -4.038) 4.742 2.919 ( 0.692 0.000 -1.624) 1.765 3.028 ( 0.774 0.000 2.690) 2.800 3.050 ( -3.746 0.000 -0.229) 3.753 3.139 ( -0.842 0.000 3.493) 3.593 3.144 ( -2.003 0.000 0.492) 2.063 3.146 ( 0.368 0.000 0.218) 0.428 3.171 ( -0.122 0.000 1.905) 1.909 3.277 ( 0.067 0.000 0.717) 0.720 3.289 ( 0.714 0.000 -0.751) 1.036 3.345 ( -0.224 0.000 0.011) 0.224 3.346 ( 0.554 0.000 -0.154) 0.575 3.513 ( -0.838 0.000 1.702) 1.897 3.605 ( 0.421 0.000 -3.532) 3.557 3.706 ( -1.514 0.000 1.238) 1.956 3.747 ( -0.503 0.000 1.681) 1.755 3.764 ( 2.311 0.000 1.404) 2.704 3.770 ( 1.001 0.000 0.027) 1.002 3.783 ( 1.211 0.000 0.257) 1.238 3.844 ( -1.433 0.000 -0.247) 1.454 3.923 ( 0.082 0.000 0.427) 0.434 3.965 ( 0.192 0.000 -0.156) 0.247 3.992 ( -0.031 0.000 -2.856) 2.856 4.008 ( 3.243 0.000 -3.741) 4.951 4.113 ( -1.142 0.000 1.085) 1.575 4.123 ( -3.230 0.000 -0.646) 3.294 4.175 ( 1.355 0.000 2.418) 2.772 4.219 ( 1.953 0.000 1.004) 2.196 4.266 ( 0.796 0.000 1.143) 1.393 4.311 ( 0.384 0.000 -0.712) 0.809 4.390 ( -0.698 0.000 0.709) 0.995 4.454 ( 0.973 0.000 -2.258) 2.459 4.559 ( 0.324 0.000 1.324) 1.363 4.614 ( -3.580 0.000 -1.490) 3.878 4.670 ( -1.595 0.000 0.855) 1.809 4.693 ( 0.311 0.000 -0.384) 0.494 4.798 ( -1.041 0.000 0.175) 1.056 4.804 ( -0.024 0.000 -0.084) 0.088 4.984 ( -0.931 0.000 1.213) 1.529 5.034 ( 6.214 0.000 -0.896) 6.278 5.072 ( 0.145 0.000 0.440) 0.464 5.089 ( -0.115 0.000 -0.270) 0.294 5.332 ( 2.015 0.000 0.165) 2.021 5.347 ( -0.382 0.000 -0.457) 0.596 5.515 ( 1.009 0.000 0.152) 1.020 5.527 ( -7.156 0.000 -0.390) 7.167 5.671 ( -0.504 0.000 0.112) 0.516 5.674 ( 0.494 0.000 0.008) 0.494 5.973 ( 0.245 0.000 0.414) 0.481 5.974 ( 0.039 0.000 0.372) 0.374 6.113 ( -0.075 0.000 -0.130) 0.150 6.118 ( -0.146 0.000 -0.333) 0.364 8.701 ( 0.063 0.000 0.567) 0.571 8.729 ( 1.792 0.000 -0.609) 1.892 8.816 ( -0.031 0.000 0.522) 0.523 8.845 ( -0.053 0.000 -0.701) 0.703 11.844 ( 0.299 0.000 0.707) 0.768 11.880 ( -5.557 0.000 -0.881) 5.627 12.176 ( -0.343 0.000 1.544) 1.582 12.238 ( 0.423 0.000 -1.116) 1.193 12.452 ( -0.600 0.000 0.370) 0.704 12.476 ( 1.071 0.000 -0.824) 1.351 12.548 ( -2.335 0.000 1.116) 2.588 12.592 ( 2.278 0.000 -1.068) 2.516 12.712 ( -1.088 0.000 1.490) 1.845 12.755 ( 0.844 0.000 -0.499) 0.980 12.906 ( -0.233 0.000 0.134) 0.269 12.920 ( 0.267 0.000 -0.441) 0.515 13.718 ( -0.573 0.000 0.209) 0.610 13.720 ( 3.478 0.000 0.066) 3.478 13.732 ( -1.144 0.000 2.168) 2.451 13.882 ( 6.685 0.000 -5.050) 8.379 14.188 ( -0.132 0.000 5.020) 5.022 14.281 ( -0.810 0.000 0.376) 0.893 14.300 ( 0.466 0.000 -0.467) 0.659 14.349 ( 0.568 0.000 -2.678) 2.738 ======================= Grid point 36 (14/40) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( -3.126 0.000 -0.517) 3.168 0.381 ( 5.741 0.000 7.018) 9.067 0.521 ( 4.285 0.000 3.737) 5.686 0.603 ( 5.520 0.000 -3.683) 6.635 0.620 ( -4.927 0.000 -3.478) 6.031 0.686 ( -2.161 0.000 3.908) 4.466 0.714 ( -1.588 0.000 -0.334) 1.623 0.793 ( 7.866 0.000 4.322) 8.976 0.826 ( -3.826 0.000 -5.872) 7.009 0.898 ( 6.628 0.000 -1.452) 6.785 0.974 ( -0.631 0.000 4.165) 4.213 1.060 ( -2.351 0.000 -0.035) 2.351 1.180 ( 0.982 0.000 -2.895) 3.057 1.228 ( -1.426 0.000 5.323) 5.511 1.232 ( -1.477 0.000 1.348) 1.999 1.251 ( 2.121 0.000 2.963) 3.644 1.282 ( 4.983 0.000 -0.530) 5.012 1.334 ( -0.152 0.000 -3.928) 3.931 1.372 ( 4.623 0.000 -0.875) 4.705 1.407 ( 4.669 0.000 -5.235) 7.014 1.450 ( 2.445 0.000 -1.923) 3.110 1.526 ( 0.139 0.000 -1.656) 1.662 1.546 ( -0.791 0.000 1.195) 1.433 1.604 ( -0.138 0.000 -1.423) 1.430 1.622 ( -1.232 0.000 -1.824) 2.201 1.644 ( -4.423 0.000 1.805) 4.777 1.679 ( -3.161 0.000 2.052) 3.769 1.713 ( -0.253 0.000 0.345) 0.428 1.753 ( -1.527 0.000 -0.221) 1.543 1.781 ( 1.048 0.000 0.299) 1.090 1.871 ( -4.245 0.000 0.333) 4.258 1.913 ( -7.546 0.000 2.224) 7.867 1.975 ( -3.138 0.000 0.268) 3.149 2.013 ( 0.682 0.000 3.331) 3.400 2.064 ( -1.877 0.000 -0.905) 2.084 2.103 ( -0.870 0.000 2.015) 2.195 2.149 ( 1.279 0.000 -2.152) 2.503 2.198 ( 3.206 0.000 -1.337) 3.473 2.220 ( 0.854 0.000 1.270) 1.530 2.280 ( 3.896 0.000 -1.499) 4.174 2.320 ( 4.772 0.000 -4.377) 6.475 2.345 ( 0.356 0.000 -1.669) 1.707 2.394 ( -1.670 0.000 -0.887) 1.891 2.427 ( -0.873 0.000 -0.880) 1.239 2.446 ( 1.156 0.000 -2.050) 2.354 2.523 ( 0.553 0.000 1.424) 1.527 2.549 ( 0.784 0.000 -0.241) 0.820 2.553 ( -1.865 0.000 -2.673) 3.259 2.584 ( -0.576 0.000 4.412) 4.450 2.587 ( -0.778 0.000 -0.018) 0.778 2.669 ( 1.653 0.000 0.802) 1.838 2.674 ( -1.633 0.000 -1.467) 2.195 2.708 ( 0.092 0.000 -1.684) 1.686 2.752 ( 1.455 0.000 0.413) 1.513 2.776 ( 2.013 0.000 -1.299) 2.396 2.834 ( 1.554 0.000 1.976) 2.514 2.866 ( 1.267 0.000 -3.139) 3.385 2.923 ( 0.604 0.000 -0.811) 1.011 2.998 ( -1.751 0.000 1.659) 2.412 3.054 ( -1.502 0.000 3.705) 3.998 3.067 ( -3.891 0.000 3.843) 5.469 3.140 ( 0.655 0.000 -0.949) 1.153 3.179 ( 0.099 0.000 2.319) 2.322 3.213 ( 1.810 0.000 0.593) 1.904 3.273 ( -0.406 0.000 -0.944) 1.028 3.296 ( 0.448 0.000 -0.446) 0.632 3.337 ( -1.250 0.000 -0.382) 1.307 3.341 ( -0.194 0.000 0.418) 0.461 3.495 ( -1.944 0.000 1.474) 2.440 3.567 ( -0.787 0.000 -2.186) 2.323 3.665 ( -2.630 0.000 1.207) 2.894 3.733 ( -2.197 0.000 1.213) 2.510 3.742 ( -1.029 0.000 1.203) 1.583 3.784 ( 0.420 0.000 0.337) 0.539 3.835 ( 0.027 0.000 0.207) 0.208 3.844 ( 1.941 0.000 -2.061) 2.831 3.927 ( 1.987 0.000 0.022) 1.987 3.942 ( -1.799 0.000 -0.369) 1.836 3.963 ( -0.443 0.000 -1.717) 1.773 4.041 ( -3.503 0.000 1.462) 3.795 4.053 ( 2.677 0.000 -3.796) 4.645 4.089 ( -2.112 0.000 3.437) 4.034 4.150 ( -3.249 0.000 0.840) 3.356 4.233 ( -0.344 0.000 -0.373) 0.507 4.323 ( 2.374 0.000 0.247) 2.387 4.353 ( 3.260 0.000 -0.678) 3.330 4.373 ( -1.253 0.000 0.665) 1.418 4.442 ( -0.546 0.000 -1.819) 1.900 4.563 ( -1.101 0.000 1.341) 1.735 4.572 ( 0.133 0.000 -0.536) 0.553 4.656 ( -0.900 0.000 1.005) 1.349 4.690 ( -0.387 0.000 0.216) 0.443 4.820 ( 2.919 0.000 -0.045) 2.919 4.865 ( 4.691 0.000 0.072) 4.692 4.974 ( -1.210 0.000 0.790) 1.445 5.027 ( -3.226 0.000 -1.020) 3.383 5.089 ( 1.579 0.000 0.214) 1.593 5.121 ( 2.389 0.000 -0.959) 2.574 5.328 ( -0.902 0.000 -0.520) 1.041 5.338 ( -0.871 0.000 0.469) 0.989 5.503 ( 1.798 0.000 -1.641) 2.434 5.522 ( -1.077 0.000 1.182) 1.599 5.674 ( 0.692 0.000 0.164) 0.711 5.687 ( 0.622 0.000 0.386) 0.732 5.977 ( 0.125 0.000 0.050) 0.135 5.979 ( -0.019 0.000 0.205) 0.206 6.111 ( -0.217 0.000 -0.078) 0.230 6.111 ( -0.077 0.000 0.065) 0.101 8.719 ( 1.577 0.000 0.144) 1.584 8.721 ( 0.189 0.000 0.141) 0.236 8.800 ( -2.049 0.000 0.646) 2.149 8.816 ( -2.147 0.000 -0.738) 2.270 11.891 ( 2.409 0.000 1.877) 3.054 11.910 ( 4.295 0.000 -1.662) 4.605 12.187 ( 0.031 0.000 1.318) 1.318 12.237 ( 0.389 0.000 -1.175) 1.238 12.452 ( 0.805 0.000 -0.174) 0.823 12.489 ( 0.121 0.000 0.473) 0.488 12.502 ( -1.738 0.000 -0.192) 1.748 12.601 ( -1.897 0.000 -0.321) 1.924 12.714 ( 0.985 0.000 0.547) 1.127 12.762 ( 0.173 0.000 -0.338) 0.379 12.904 ( -0.251 0.000 0.279) 0.375 12.928 ( 0.697 0.000 -0.479) 0.846 13.695 ( -1.473 0.000 -0.269) 1.497 13.733 ( 0.063 0.000 1.631) 1.633 13.776 ( 2.872 0.000 -1.480) 3.231 13.871 ( -1.192 0.000 -4.892) 5.035 14.188 ( -2.777 0.000 4.649) 5.415 14.282 ( 0.004 0.000 0.849) 0.849 14.298 ( 0.142 0.000 -1.329) 1.337 14.347 ( 0.997 0.000 -1.954) 2.194 ======================= Grid point 37 (15/40) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 4.378 0.000 -0.238) 4.384 0.436 ( -5.993 0.000 0.614) 6.024 0.460 ( -3.507 0.000 -0.821) 3.602 0.522 ( -2.005 0.000 4.400) 4.835 0.571 ( -0.554 0.000 -6.813) 6.835 0.676 ( 0.351 0.000 -3.342) 3.361 0.745 ( -0.752 0.000 -0.568) 0.943 0.758 ( 5.590 0.000 2.481) 6.116 1.027 ( 1.684 0.000 3.398) 3.792 1.028 ( -3.418 0.000 2.490) 4.229 1.069 ( -5.385 0.000 0.700) 5.430 1.069 ( 4.105 0.000 0.485) 4.134 1.087 ( 4.020 0.000 2.159) 4.562 1.157 ( -2.390 0.000 0.195) 2.398 1.246 ( -1.391 0.000 3.504) 3.770 1.257 ( -1.299 0.000 1.640) 2.092 1.349 ( 2.877 0.000 -3.151) 4.267 1.362 ( 3.240 0.000 -0.303) 3.254 1.403 ( -4.067 0.000 -0.997) 4.188 1.415 ( 0.010 0.000 -0.614) 0.614 1.501 ( 3.706 0.000 -4.929) 6.167 1.517 ( 1.409 0.000 -3.886) 4.134 1.540 ( -0.305 0.000 -0.526) 0.608 1.572 ( 1.008 0.000 1.105) 1.496 1.580 ( -0.472 0.000 -2.107) 2.160 1.609 ( 2.018 0.000 -0.961) 2.235 1.656 ( -1.908 0.000 5.200) 5.539 1.719 ( -1.845 0.000 0.016) 1.845 1.739 ( 0.915 0.000 0.392) 0.996 1.784 ( -2.115 0.000 -1.565) 2.631 1.806 ( 0.235 0.000 1.711) 1.727 1.820 ( 0.177 0.000 -0.653) 0.677 1.961 ( -0.097 0.000 3.168) 3.170 2.018 ( -1.548 0.000 1.286) 2.012 2.056 ( 0.086 0.000 2.054) 2.055 2.102 ( -0.801 0.000 1.739) 1.915 2.164 ( 1.335 0.000 -1.099) 1.729 2.232 ( 0.612 0.000 0.120) 0.623 2.232 ( 1.422 0.000 -3.261) 3.557 2.288 ( -2.759 0.000 -3.842) 4.730 2.332 ( 1.335 0.000 0.740) 1.526 2.363 ( 1.642 0.000 0.768) 1.812 2.395 ( 0.268 0.000 -0.865) 0.905 2.423 ( -2.117 0.000 -2.829) 3.533 2.442 ( 3.980 0.000 -1.159) 4.145 2.471 ( -2.399 0.000 -1.332) 2.744 2.545 ( 0.898 0.000 -2.869) 3.007 2.565 ( 0.600 0.000 -2.294) 2.371 2.578 ( 0.838 0.000 0.122) 0.847 2.586 ( -0.855 0.000 0.498) 0.989 2.652 ( -0.481 0.000 2.083) 2.138 2.686 ( -0.404 0.000 0.932) 1.016 2.723 ( 0.556 0.000 1.976) 2.053 2.764 ( -0.634 0.000 0.427) 0.764 2.816 ( 2.028 0.000 0.587) 2.111 2.865 ( 1.027 0.000 -3.146) 3.309 2.891 ( 2.674 0.000 -0.843) 2.804 2.924 ( -0.037 0.000 -0.388) 0.390 3.010 ( 0.638 0.000 3.418) 3.477 3.026 ( -3.472 0.000 3.816) 5.159 3.052 ( -0.645 0.000 4.648) 4.693 3.161 ( 0.965 0.000 0.151) 0.976 3.179 ( -1.738 0.000 1.480) 2.283 3.206 ( -1.503 0.000 -2.731) 3.117 3.257 ( 0.055 0.000 -1.048) 1.049 3.306 ( -0.442 0.000 -1.294) 1.367 3.311 ( 0.206 0.000 0.955) 0.977 3.345 ( 0.101 0.000 0.440) 0.451 3.483 ( -0.153 0.000 1.474) 1.482 3.552 ( 0.850 0.000 -2.079) 2.246 3.645 ( -0.168 0.000 1.675) 1.684 3.710 ( -0.742 0.000 0.977) 1.227 3.733 ( -1.538 0.000 2.176) 2.664 3.784 ( -0.668 0.000 -0.293) 0.730 3.823 ( 0.727 0.000 -3.478) 3.553 3.884 ( 3.726 0.000 -2.645) 4.569 3.920 ( 0.397 0.000 -0.354) 0.531 3.925 ( -1.456 0.000 0.451) 1.524 3.970 ( -3.535 0.000 1.303) 3.768 3.985 ( 1.234 0.000 -0.320) 1.275 4.085 ( -1.358 0.000 2.212) 2.596 4.097 ( -1.027 0.000 1.231) 1.603 4.101 ( 3.203 0.000 -1.553) 3.559 4.212 ( -0.968 0.000 -1.543) 1.821 4.349 ( -1.116 0.000 0.742) 1.340 4.365 ( 0.704 0.000 0.866) 1.116 4.395 ( 0.255 0.000 -0.812) 0.851 4.415 ( 0.405 0.000 -1.584) 1.635 4.550 ( -0.717 0.000 0.591) 0.929 4.579 ( 0.985 0.000 -0.789) 1.262 4.653 ( -0.267 0.000 1.503) 1.526 4.684 ( -0.233 0.000 0.058) 0.240 4.881 ( 1.398 0.000 0.999) 1.718 4.941 ( -3.198 0.000 -1.463) 3.516 4.944 ( -1.249 0.000 0.510) 1.349 4.957 ( 3.076 0.000 -0.098) 3.078 5.118 ( 0.009 0.000 0.239) 0.239 5.140 ( -0.154 0.000 -0.697) 0.714 5.319 ( 0.597 0.000 0.132) 0.612 5.321 ( -0.899 0.000 0.024) 0.899 5.501 ( -1.136 0.000 0.356) 1.191 5.532 ( 2.526 0.000 -1.209) 2.800 5.687 ( 0.063 0.000 0.609) 0.612 5.699 ( 0.067 0.000 0.500) 0.504 5.975 ( -0.292 0.000 -0.117) 0.314 5.977 ( -0.138 0.000 -0.193) 0.237 6.112 ( 0.060 0.000 0.222) 0.230 6.112 ( 0.255 0.000 0.289) 0.385 8.744 ( -0.314 0.000 0.204) 0.375 8.753 ( -1.218 0.000 -0.262) 1.246 8.754 ( -0.792 0.000 0.263) 0.834 8.775 ( 1.639 0.000 -0.386) 1.684 11.918 ( -1.343 0.000 1.308) 1.875 11.968 ( 2.451 0.000 -0.612) 2.526 12.188 ( -0.776 0.000 0.941) 1.220 12.236 ( 0.432 0.000 -1.062) 1.146 12.465 ( -1.059 0.000 0.373) 1.123 12.481 ( 1.703 0.000 -0.388) 1.747 12.520 ( 1.573 0.000 0.850) 1.788 12.550 ( -1.700 0.000 -0.182) 1.709 12.739 ( 0.630 0.000 0.418) 0.756 12.758 ( -0.287 0.000 -0.486) 0.565 12.902 ( -0.204 0.000 0.560) 0.596 12.932 ( 0.137 0.000 -0.703) 0.716 13.681 ( 0.280 0.000 0.448) 0.528 13.748 ( -0.226 0.000 1.734) 1.748 13.784 ( -0.271 0.000 -4.944) 4.952 13.833 ( 0.626 0.000 -1.983) 2.079 14.173 ( -2.033 0.000 4.012) 4.498 14.287 ( -0.336 0.000 1.405) 1.444 14.292 ( 0.496 0.000 -1.726) 1.796 14.354 ( 0.900 0.000 -1.434) 1.693 ======================= Grid point 38 (16/40) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( -3.484 0.000 11.590) 12.102 0.243 ( -9.348 0.000 1.103) 9.413 0.478 ( -2.137 0.000 5.493) 5.894 0.550 ( -13.933 0.000 2.831) 14.218 0.554 ( 1.842 0.000 -4.086) 4.482 0.669 ( -2.491 0.000 -6.170) 6.654 0.748 ( 5.554 0.000 -0.726) 5.601 0.752 ( 4.791 0.000 0.063) 4.791 0.880 ( 2.424 0.000 -1.804) 3.021 0.981 ( -7.550 0.000 -0.434) 7.563 1.095 ( -0.747 0.000 4.625) 4.685 1.102 ( -0.123 0.000 2.290) 2.293 1.124 ( -0.659 0.000 -0.123) 0.670 1.147 ( -1.658 0.000 2.693) 3.163 1.226 ( -0.316 0.000 -0.816) 0.875 1.229 ( -2.372 0.000 1.594) 2.858 1.320 ( -3.276 0.000 -0.455) 3.307 1.351 ( -4.850 0.000 -0.983) 4.948 1.388 ( 2.713 0.000 -4.643) 5.378 1.412 ( -0.084 0.000 -0.839) 0.843 1.481 ( -1.763 0.000 -1.209) 2.137 1.491 ( 0.429 0.000 -2.493) 2.530 1.573 ( 2.042 0.000 -0.800) 2.193 1.585 ( 1.920 0.000 -1.643) 2.527 1.607 ( 1.801 0.000 -0.624) 1.906 1.652 ( -0.760 0.000 -0.021) 0.761 1.689 ( 0.014 0.000 4.138) 4.138 1.702 ( 2.543 0.000 -1.326) 2.868 1.741 ( -0.127 0.000 1.679) 1.683 1.778 ( 1.247 0.000 -1.675) 2.088 1.877 ( 5.559 0.000 1.251) 5.698 1.891 ( 5.254 0.000 1.664) 5.511 2.005 ( 1.653 0.000 3.385) 3.767 2.019 ( 1.425 0.000 0.897) 1.684 2.046 ( -2.606 0.000 0.748) 2.711 2.098 ( -0.392 0.000 -0.525) 0.655 2.173 ( -0.103 0.000 -1.031) 1.036 2.186 ( -2.027 0.000 0.884) 2.211 2.234 ( -1.902 0.000 0.981) 2.141 2.247 ( 0.299 0.000 -6.108) 6.115 2.347 ( -0.244 0.000 -0.299) 0.386 2.352 ( -0.880 0.000 -1.398) 1.652 2.380 ( -1.572 0.000 -0.493) 1.648 2.414 ( 2.588 0.000 -1.460) 2.972 2.441 ( 0.579 0.000 -1.505) 1.612 2.484 ( -0.282 0.000 1.321) 1.350 2.539 ( 1.440 0.000 -3.146) 3.459 2.547 ( -0.215 0.000 -2.078) 2.089 2.579 ( -0.061 0.000 0.341) 0.347 2.613 ( 2.165 0.000 -2.663) 3.433 2.661 ( -0.015 0.000 1.080) 1.080 2.679 ( -0.623 0.000 2.886) 2.952 2.737 ( -2.459 0.000 -1.873) 3.091 2.749 ( -0.252 0.000 3.307) 3.316 2.841 ( -0.516 0.000 -0.201) 0.553 2.852 ( 1.070 0.000 -4.930) 5.045 2.894 ( -1.288 0.000 -2.066) 2.434 2.920 ( 0.175 0.000 -0.842) 0.860 3.006 ( -1.165 0.000 3.583) 3.768 3.064 ( 2.210 0.000 4.000) 4.570 3.116 ( 2.522 0.000 5.797) 6.321 3.131 ( -3.380 0.000 -0.425) 3.406 3.147 ( -1.204 0.000 -1.167) 1.677 3.175 ( -0.645 0.000 1.215) 1.376 3.264 ( 0.468 0.000 0.844) 0.965 3.288 ( -0.046 0.000 -1.064) 1.065 3.329 ( 1.104 0.000 -0.243) 1.130 3.346 ( -0.043 0.000 -0.076) 0.088 3.502 ( 0.489 0.000 1.648) 1.719 3.564 ( 2.278 0.000 -2.066) 3.075 3.680 ( 1.948 0.000 1.667) 2.564 3.712 ( -1.724 0.000 3.645) 4.032 3.726 ( 1.495 0.000 -0.984) 1.790 3.767 ( -0.424 0.000 -0.499) 0.655 3.805 ( -0.823 0.000 -1.332) 1.566 3.889 ( -2.683 0.000 0.906) 2.832 3.921 ( 0.349 0.000 0.273) 0.443 3.945 ( 1.761 0.000 -1.347) 2.217 3.965 ( 3.598 0.000 -2.198) 4.216 3.966 ( -1.007 0.000 0.817) 1.297 4.095 ( 0.653 0.000 1.547) 1.679 4.121 ( 1.343 0.000 1.635) 2.116 4.155 ( 2.376 0.000 0.996) 2.577 4.178 ( -0.804 0.000 -2.062) 2.213 4.316 ( -2.734 0.000 0.222) 2.743 4.349 ( -2.764 0.000 -0.687) 2.848 4.384 ( 0.410 0.000 1.007) 1.088 4.439 ( 2.123 0.000 -2.094) 2.982 4.547 ( -0.003 0.000 0.586) 0.586 4.603 ( 2.036 0.000 -0.214) 2.047 4.670 ( 0.550 0.000 2.075) 2.147 4.685 ( 0.477 0.000 -0.289) 0.558 4.846 ( -3.673 0.000 0.967) 3.798 4.851 ( -3.499 0.000 -0.986) 3.635 4.973 ( 1.577 0.000 1.066) 1.903 5.008 ( 0.986 0.000 -1.485) 1.782 5.089 ( -2.250 0.000 0.415) 2.288 5.103 ( -2.050 0.000 -1.016) 2.288 5.312 ( -0.055 0.000 0.123) 0.135 5.343 ( 0.970 0.000 0.131) 0.979 5.496 ( 0.704 0.000 -0.414) 0.816 5.583 ( 3.147 0.000 -1.125) 3.342 5.683 ( -0.776 0.000 0.482) 0.914 5.694 ( -0.983 0.000 -0.100) 0.988 5.970 ( -0.138 0.000 0.123) 0.185 5.973 ( -0.162 0.000 0.120) 0.202 6.114 ( 0.028 0.000 0.006) 0.029 6.119 ( 0.187 0.000 -0.050) 0.194 8.693 ( -2.158 0.000 1.059) 2.404 8.712 ( -1.531 0.000 0.067) 1.532 8.793 ( 1.858 0.000 0.305) 1.883 8.826 ( 2.332 0.000 -0.393) 2.365 11.873 ( -3.102 0.000 0.581) 3.156 11.998 ( 0.923 0.000 -1.551) 1.805 12.177 ( -0.890 0.000 1.236) 1.523 12.237 ( 0.448 0.000 -1.001) 1.096 12.462 ( 0.730 0.000 -0.601) 0.945 12.472 ( -1.718 0.000 0.601) 1.820 12.556 ( 0.439 0.000 1.896) 1.946 12.573 ( 3.312 0.000 -2.541) 4.174 12.735 ( -1.494 0.000 0.633) 1.623 12.748 ( 0.133 0.000 -0.901) 0.911 12.906 ( 0.101 0.000 0.509) 0.519 12.925 ( -0.237 0.000 -0.603) 0.648 13.705 ( 1.010 0.000 1.351) 1.687 13.728 ( -1.593 0.000 -4.944) 5.194 13.744 ( -1.383 0.000 1.599) 2.114 13.821 ( 0.148 0.000 -2.176) 2.181 14.169 ( -1.475 0.000 3.950) 4.216 14.289 ( -0.497 0.000 1.211) 1.309 14.293 ( 0.722 0.000 -1.172) 1.377 14.357 ( 0.622 0.000 -1.887) 1.986 ======================= Grid point 39 (17/40) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( -2.597 7.464 5.830) 9.820 0.332 ( -2.416 7.883 7.315) 11.022 0.523 ( 3.457 2.685 -4.427) 6.226 0.583 ( 0.602 10.399 2.219) 10.651 0.624 ( 1.056 12.223 4.233) 12.978 0.736 ( 6.121 1.130 -0.914) 6.291 0.824 ( -4.141 0.850 -1.532) 4.496 0.841 ( -4.616 1.765 -2.321) 5.460 0.862 ( 0.659 1.090 -1.948) 2.327 0.921 ( -1.497 3.036 -3.750) 5.052 1.046 ( -1.168 -0.498 3.532) 3.753 1.066 ( 5.511 0.167 -1.062) 5.615 1.147 ( -2.045 -3.501 -1.030) 4.183 1.176 ( 0.157 -2.913 0.771) 3.018 1.181 ( -3.332 -0.231 2.939) 4.449 1.210 ( -1.689 -3.215 1.510) 3.933 1.222 ( -1.059 1.191 1.427) 2.139 1.289 ( 2.529 0.857 -1.492) 3.058 1.346 ( 0.830 0.050 -3.815) 3.904 1.408 ( 3.101 0.275 -2.786) 4.178 1.470 ( -1.776 0.311 -0.076) 1.804 1.506 ( 0.924 -2.883 -0.076) 3.029 1.535 ( -1.633 -1.450 0.974) 2.392 1.586 ( 0.137 -3.136 -0.182) 3.144 1.593 ( 3.801 -1.281 -0.578) 4.052 1.617 ( -0.138 0.007 -1.018) 1.027 1.664 ( -2.564 -2.054 3.375) 4.710 1.717 ( -0.308 -0.666 0.228) 0.768 1.782 ( 0.260 0.150 -0.522) 0.602 1.784 ( 0.566 0.445 -0.806) 1.081 1.950 ( -5.289 -1.361 0.581) 5.492 1.968 ( -0.462 -0.294 2.189) 2.256 1.987 ( 3.366 -0.093 0.387) 3.389 2.051 ( -0.375 3.654 2.088) 4.225 2.060 ( 2.344 -2.223 0.096) 3.232 2.115 ( -0.469 -1.099 -1.192) 1.687 2.157 ( -0.779 -0.454 -2.369) 2.534 2.182 ( 2.384 0.719 -1.339) 2.828 2.223 ( -0.600 2.909 -1.971) 3.565 2.239 ( 1.028 2.523 0.903) 2.870 2.293 ( -0.483 -0.526 -1.889) 2.019 2.352 ( 0.982 -1.684 -0.994) 2.188 2.376 ( -2.959 0.749 -0.952) 3.197 2.413 ( 0.646 -0.860 0.613) 1.238 2.465 ( 1.279 -0.056 2.064) 2.429 2.511 ( 1.212 -1.363 0.589) 1.917 2.540 ( 2.123 1.379 -2.318) 3.432 2.566 ( 1.023 1.882 2.916) 3.618 2.608 ( -1.401 0.131 0.233) 1.426 2.650 ( -0.015 2.093 -1.598) 2.634 2.687 ( -1.334 0.280 0.159) 1.373 2.694 ( -2.687 4.513 -0.093) 5.253 2.736 ( 1.730 2.946 -0.687) 3.485 2.773 ( 2.447 1.617 -1.049) 3.115 2.812 ( -2.133 1.754 -4.133) 4.971 2.834 ( -2.763 0.152 0.759) 2.869 2.858 ( 0.944 0.414 -3.700) 3.841 2.915 ( 1.128 -0.266 -1.281) 1.727 3.021 ( -0.613 -0.589 2.171) 2.332 3.057 ( -1.049 0.229 0.264) 1.106 3.067 ( -2.470 -2.212 2.315) 4.044 3.099 ( 1.224 -2.278 0.708) 2.681 3.194 ( 0.074 -0.735 0.285) 0.792 3.199 ( 1.806 2.518 2.853) 4.212 3.262 ( -0.431 -1.462 -0.779) 1.712 3.288 ( -1.293 0.506 -1.098) 1.770 3.341 ( 0.023 -0.082 0.686) 0.691 3.359 ( 0.006 0.269 0.327) 0.423 3.523 ( -0.020 0.996 0.836) 1.301 3.604 ( 0.103 0.293 -2.669) 2.687 3.712 ( -1.832 0.395 1.744) 2.560 3.738 ( 1.445 0.005 0.034) 1.445 3.751 ( 0.337 0.037 3.191) 3.209 3.772 ( 1.071 0.019 0.634) 1.245 3.792 ( 0.616 0.513 -0.588) 0.994 3.837 ( -1.789 -0.622 -0.114) 1.898 3.905 ( 0.193 -1.636 0.236) 1.664 3.936 ( 0.284 -2.843 0.197) 2.864 3.958 ( 0.102 -1.794 -0.562) 1.883 4.003 ( 2.906 -0.808 -3.945) 4.966 4.101 ( -1.369 -0.755 2.184) 2.685 4.124 ( -2.216 0.260 -0.243) 2.244 4.171 ( 1.063 0.151 1.758) 2.060 4.210 ( 1.691 -0.749 1.133) 2.169 4.272 ( -0.842 0.596 0.916) 1.380 4.311 ( 0.497 -0.087 -0.787) 0.935 4.393 ( -0.558 0.447 0.506) 0.876 4.448 ( 0.679 -0.594 -1.898) 2.101 4.558 ( 0.418 -0.329 0.112) 0.544 4.583 ( -1.203 -1.895 -0.483) 2.296 4.641 ( -0.325 -2.138 0.635) 2.254 4.658 ( -0.434 -2.906 0.080) 2.940 4.807 ( -0.957 0.664 0.366) 1.221 4.822 ( 0.772 1.284 -0.267) 1.522 4.994 ( -1.988 0.675 0.524) 2.164 5.019 ( 3.390 -0.326 0.112) 3.407 5.076 ( 0.150 0.215 0.639) 0.690 5.097 ( -0.068 0.644 -0.308) 0.717 5.321 ( 0.179 -0.253 0.781) 0.840 5.354 ( 0.419 -0.228 -1.003) 1.111 5.502 ( -1.709 -0.688 0.494) 1.908 5.520 ( -0.147 -0.781 -0.418) 0.898 5.670 ( -0.414 -0.099 0.102) 0.438 5.673 ( 0.368 -0.071 -0.023) 0.375 5.978 ( 0.212 0.526 0.369) 0.676 5.982 ( 0.056 0.668 0.351) 0.757 6.112 ( -0.121 -0.064 -0.111) 0.176 6.118 ( -0.163 0.068 -0.400) 0.437 8.682 ( 0.164 -1.138 1.275) 1.717 8.707 ( 0.348 -1.110 -0.074) 1.166 8.815 ( 0.010 0.092 0.511) 0.520 8.844 ( -0.038 -0.215 -0.771) 0.802 11.862 ( 0.295 1.738 0.508) 1.835 11.886 ( -1.814 1.108 -0.259) 2.141 12.181 ( -0.225 0.436 1.337) 1.424 12.236 ( 0.378 -0.281 -0.997) 1.103 12.470 ( -0.639 1.547 0.293) 1.700 12.491 ( 0.992 1.222 -0.744) 1.741 12.553 ( -2.265 -0.359 0.291) 2.312 12.584 ( 1.859 -0.796 -0.880) 2.205 12.734 ( -0.822 2.116 1.467) 2.703 12.780 ( 0.723 2.267 -0.541) 2.440 12.901 ( -0.247 -0.382 0.012) 0.455 12.907 ( 0.301 -1.070 -0.249) 1.139 13.695 ( -0.048 -0.581 -0.066) 0.587 13.718 ( -0.613 -0.276 -0.765) 1.018 13.767 ( 1.694 2.130 1.476) 3.096 13.861 ( 2.429 -0.490 -0.889) 2.633 14.160 ( -1.217 -1.846 4.286) 4.823 14.269 ( -0.760 -1.331 0.039) 1.533 14.284 ( 0.607 -1.588 -0.267) 1.721 14.319 ( 0.567 -2.679 -2.458) 3.680 ======================= Grid point 40 (18/40) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 4.091 6.580 3.923) 8.685 0.463 ( 3.758 5.652 5.775) 8.911 0.558 ( 3.236 4.097 -2.451) 5.767 0.631 ( -4.367 2.127 -4.193) 6.417 0.655 ( 4.186 5.579 -1.163) 7.071 0.703 ( -1.816 0.448 -2.502) 3.124 0.775 ( -3.767 4.380 -1.332) 5.929 0.818 ( 5.998 4.955 7.882) 11.075 0.863 ( 1.123 1.874 -2.251) 3.137 0.934 ( -4.220 1.684 0.913) 4.634 0.987 ( 5.996 2.814 -1.202) 6.732 1.060 ( -3.074 -0.802 -1.559) 3.539 1.131 ( -0.248 -3.036 0.703) 3.126 1.177 ( 2.174 -3.738 1.586) 4.606 1.205 ( -0.393 -1.422 3.879) 4.150 1.242 ( 0.947 -1.920 -0.241) 2.154 1.263 ( 3.508 -1.016 0.554) 3.694 1.346 ( 1.509 0.423 -0.950) 1.833 1.369 ( 3.406 -0.466 -1.024) 3.587 1.433 ( -0.281 -0.435 -0.563) 0.765 1.459 ( 4.063 2.051 -4.145) 6.155 1.494 ( -1.822 -3.942 0.094) 4.344 1.524 ( -0.052 -2.821 -0.151) 2.825 1.576 ( -2.246 -0.970 -0.440) 2.486 1.601 ( -0.188 -1.032 0.332) 1.100 1.634 ( -1.388 -0.827 1.912) 2.503 1.672 ( 0.848 -0.086 -0.201) 0.875 1.686 ( -1.258 0.460 -0.593) 1.464 1.768 ( -1.709 -1.031 -0.820) 2.158 1.785 ( 0.087 0.416 -0.575) 0.715 1.846 ( -3.252 -1.592 0.521) 3.658 1.931 ( -8.451 0.623 1.287) 8.571 1.972 ( -0.582 -1.212 1.821) 2.263 2.041 ( -1.418 3.866 1.584) 4.412 2.072 ( -0.578 -2.190 0.284) 2.283 2.095 ( -0.628 0.679 0.294) 0.971 2.146 ( 1.708 -0.728 -2.042) 2.760 2.200 ( 0.643 1.089 -2.216) 2.552 2.229 ( 1.619 1.249 -0.308) 2.068 2.295 ( 2.148 0.771 0.059) 2.283 2.310 ( 2.795 0.598 -1.004) 3.030 2.336 ( 0.853 -0.357 -0.683) 1.150 2.385 ( 2.591 -2.068 -1.176) 3.518 2.396 ( -2.145 -1.104 0.069) 2.414 2.471 ( -0.672 0.764 -1.735) 2.012 2.519 ( 0.384 0.626 -2.307) 2.421 2.559 ( -1.186 0.581 2.292) 2.645 2.599 ( -1.995 2.099 1.899) 3.463 2.611 ( 0.406 2.159 0.547) 2.264 2.630 ( -0.857 2.175 0.030) 2.338 2.644 ( 1.135 -0.050 -1.128) 1.601 2.687 ( 0.520 1.302 1.282) 1.900 2.737 ( -0.914 2.006 -3.148) 3.844 2.771 ( 0.313 1.385 -0.247) 1.441 2.783 ( 0.159 0.270 0.622) 0.697 2.834 ( 2.851 1.557 -1.228) 3.473 2.865 ( 1.052 -0.512 -1.447) 1.861 2.928 ( 0.850 0.318 -0.326) 0.964 3.001 ( -1.435 0.310 1.400) 2.029 3.028 ( -2.308 -1.422 2.598) 3.755 3.087 ( 0.679 0.323 2.257) 2.379 3.117 ( -0.327 -1.481 0.484) 1.592 3.191 ( 0.136 1.186 0.474) 1.284 3.232 ( -1.011 -0.223 -1.326) 1.683 3.249 ( 0.315 -0.393 0.713) 0.873 3.273 ( 0.902 -1.395 0.270) 1.683 3.335 ( -1.281 -0.241 0.992) 1.638 3.351 ( -0.690 0.359 -0.298) 0.833 3.516 ( -1.190 1.933 1.116) 2.529 3.579 ( -0.245 1.028 -1.983) 2.247 3.675 ( -1.873 1.089 0.696) 2.275 3.734 ( -1.975 -0.021 1.358) 2.397 3.743 ( -1.019 0.192 0.880) 1.359 3.784 ( 0.181 -0.057 0.398) 0.441 3.819 ( -0.009 -0.663 0.545) 0.858 3.847 ( 2.189 -0.094 -2.764) 3.527 3.917 ( -0.743 -1.841 0.750) 2.122 3.918 ( 1.267 -1.261 -0.647) 1.901 3.948 ( -0.138 -1.382 -0.943) 1.679 4.034 ( 2.258 -1.788 -3.343) 4.412 4.053 ( -3.352 0.775 1.262) 3.665 4.091 ( -1.884 0.291 2.625) 3.244 4.150 ( -2.970 0.065 0.609) 3.032 4.222 ( -0.475 -0.993 -0.346) 1.154 4.318 ( 2.931 -0.145 0.676) 3.011 4.356 ( 3.026 0.140 -0.423) 3.058 4.379 ( -0.973 0.570 0.504) 1.235 4.433 ( -0.672 -0.716 -1.570) 1.852 4.562 ( -0.523 -0.407 0.393) 0.771 4.563 ( 0.044 -0.881 -0.374) 0.958 4.627 ( -0.981 -2.752 0.760) 3.019 4.652 ( -0.555 -2.767 0.175) 2.828 4.829 ( 2.550 0.859 0.094) 2.692 4.878 ( 4.144 0.616 -0.013) 4.190 4.969 ( -1.240 0.451 0.371) 1.370 5.048 ( -2.342 1.153 -0.321) 2.630 5.088 ( 2.523 -0.260 -0.068) 2.538 5.117 ( 2.013 -0.105 -0.276) 2.034 5.315 ( -0.978 -0.788 -0.027) 1.256 5.336 ( -1.314 -0.475 0.156) 1.406 5.500 ( 1.388 -0.259 -1.051) 1.760 5.518 ( -0.868 -0.405 0.739) 1.210 5.669 ( 0.456 -0.474 0.008) 0.658 5.684 ( 0.316 -0.335 0.257) 0.527 5.984 ( 0.012 0.587 -0.023) 0.588 5.985 ( 0.144 0.604 0.203) 0.653 6.111 ( 0.007 0.021 0.061) 0.065 6.113 ( -0.070 0.179 -0.077) 0.207 8.704 ( 1.371 -1.021 0.560) 1.799 8.719 ( 1.528 -0.486 -0.183) 1.614 8.799 ( -2.086 0.043 0.604) 2.172 8.814 ( -2.238 -0.105 -0.723) 2.354 11.902 ( 2.534 1.193 1.191) 3.044 11.923 ( 3.753 1.336 -0.965) 4.099 12.191 ( 0.064 0.310 1.158) 1.201 12.236 ( 0.395 -0.209 -1.033) 1.126 12.466 ( 0.420 1.100 -0.284) 1.211 12.492 ( -2.400 -0.180 0.808) 2.539 12.510 ( 0.423 1.029 -0.738) 1.335 12.588 ( -1.589 -1.216 -0.036) 2.001 12.737 ( 0.466 2.344 0.799) 2.520 12.784 ( 0.082 2.028 -0.426) 2.074 12.896 ( -0.294 -0.661 0.151) 0.739 12.916 ( 0.548 -1.036 -0.358) 1.225 13.683 ( -0.965 -0.815 0.000) 1.263 13.726 ( 1.194 -0.163 0.260) 1.233 13.801 ( 1.367 1.932 -0.696) 2.467 13.866 ( -0.396 -0.140 -2.690) 2.723 14.163 ( -1.948 -2.077 4.359) 5.207 14.256 ( -0.246 -2.290 -0.041) 2.304 14.287 ( 0.029 -1.256 -0.651) 1.415 14.320 ( 1.040 -2.398 -1.688) 3.111 ======================= Grid point 41 (19/40) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( -3.128 8.791 0.337) 9.336 0.489 ( 4.194 4.853 2.361) 6.834 0.534 ( -3.132 7.523 1.686) 8.322 0.642 ( -2.888 7.499 -0.559) 8.055 0.647 ( -2.238 5.002 -7.123) 8.987 0.664 ( 4.249 2.174 0.149) 4.775 0.763 ( -0.247 2.228 -0.096) 2.244 0.805 ( 2.314 3.403 0.114) 4.117 0.943 ( -4.369 -4.225 0.665) 6.114 0.972 ( 2.826 -4.304 -0.255) 5.155 1.031 ( 2.024 -0.183 3.804) 4.313 1.124 ( -2.452 0.803 1.300) 2.889 1.133 ( 1.269 -1.046 0.125) 1.649 1.159 ( 0.269 2.168 1.099) 2.445 1.204 ( -0.274 -0.992 4.515) 4.631 1.273 ( -0.689 -0.536 2.746) 2.882 1.305 ( 3.180 -2.186 -2.818) 4.778 1.357 ( -2.590 -1.824 -0.166) 3.172 1.402 ( 0.016 -1.039 -0.314) 1.085 1.428 ( -2.037 -4.115 -1.355) 4.787 1.457 ( -1.296 1.316 0.564) 1.931 1.475 ( 2.211 -3.700 -2.015) 4.758 1.526 ( 1.415 -1.148 -3.077) 3.576 1.531 ( 1.544 -1.906 -2.139) 3.254 1.612 ( -0.281 -0.628 0.456) 0.826 1.619 ( 1.344 1.078 0.097) 1.725 1.646 ( -0.076 1.431 1.613) 2.158 1.698 ( -1.501 -1.802 -0.329) 2.368 1.742 ( 0.632 -0.907 -1.507) 1.869 1.775 ( 0.630 -0.987 -2.586) 2.838 1.808 ( -2.363 0.994 2.034) 3.273 1.844 ( 0.768 2.047 1.178) 2.483 1.979 ( -0.183 -0.602 2.441) 2.521 2.024 ( -1.326 2.088 0.944) 2.648 2.077 ( 0.280 0.424 0.927) 1.057 2.084 ( -0.800 -0.722 0.843) 1.368 2.169 ( 1.434 -0.095 -0.323) 1.473 2.202 ( 1.128 -0.379 -2.942) 3.174 2.245 ( 0.773 1.166 -0.303) 1.432 2.291 ( -1.745 0.538 -0.203) 1.837 2.325 ( -1.099 0.656 0.308) 1.316 2.380 ( 2.572 -0.779 -2.157) 3.446 2.384 ( 0.704 -0.561 0.747) 1.169 2.414 ( 0.078 -0.813 -1.351) 1.579 2.454 ( 1.582 2.350 -0.696) 2.917 2.484 ( -1.719 -1.303 -1.270) 2.504 2.548 ( -1.008 -1.294 -1.942) 2.542 2.556 ( -0.657 1.355 -3.387) 3.707 2.606 ( 1.192 3.828 0.054) 4.010 2.638 ( -0.785 0.730 3.769) 3.918 2.662 ( 0.374 2.813 1.379) 3.155 2.700 ( -0.120 2.172 -2.922) 3.643 2.728 ( 0.475 1.050 2.830) 3.055 2.774 ( -0.152 0.090 1.198) 1.211 2.813 ( 1.027 -0.151 0.531) 1.166 2.855 ( 1.217 -0.376 -3.042) 3.298 2.891 ( 1.596 -0.577 -0.136) 1.703 2.942 ( 0.670 1.322 -0.627) 1.609 3.008 ( 0.020 -0.539 2.946) 2.995 3.015 ( -0.809 -0.866 2.952) 3.181 3.082 ( -2.376 2.563 3.722) 5.106 3.122 ( -0.116 -2.164 0.415) 2.207 3.180 ( -0.720 -2.064 -3.019) 3.727 3.202 ( -0.491 0.393 -1.174) 1.331 3.258 ( 0.300 0.577 0.900) 1.110 3.307 ( 1.377 -0.451 0.824) 1.667 3.311 ( -1.379 0.209 0.526) 1.490 3.338 ( -0.218 -0.384 -0.285) 0.525 3.507 ( -0.517 2.254 1.072) 2.549 3.573 ( 1.226 1.800 -1.670) 2.745 3.663 ( 0.055 1.596 0.926) 1.846 3.712 ( -0.939 0.105 1.245) 1.563 3.731 ( -1.303 -0.042 1.198) 1.770 3.787 ( -0.600 0.333 0.106) 0.694 3.808 ( 0.844 -1.011 -2.766) 3.063 3.873 ( 2.669 -1.309 -2.931) 4.175 3.900 ( -0.182 -1.496 0.522) 1.595 3.919 ( -0.190 -0.790 -0.244) 0.849 3.974 ( -3.654 0.286 0.778) 3.747 3.985 ( 1.531 -0.211 -0.637) 1.671 4.077 ( 1.251 -1.430 2.139) 2.861 4.084 ( -0.782 -0.160 1.071) 1.336 4.106 ( 0.177 0.328 -0.932) 1.004 4.200 ( -0.838 -1.029 -1.569) 2.055 4.354 ( -0.904 0.474 0.990) 1.422 4.369 ( 0.678 0.416 0.779) 1.113 4.397 ( -0.429 0.131 -0.653) 0.792 4.412 ( 1.086 -0.160 -1.270) 1.679 4.552 ( -0.418 -0.044 0.153) 0.447 4.569 ( 0.680 -1.187 -0.546) 1.473 4.622 ( -0.206 -2.923 1.066) 3.119 4.645 ( -0.115 -3.041 0.120) 3.045 4.880 ( 1.142 0.315 0.714) 1.383 4.911 ( -1.279 -0.680 -0.389) 1.500 4.981 ( -0.885 1.823 0.041) 2.027 4.987 ( 0.942 1.714 -0.301) 1.978 5.123 ( 0.023 0.366 0.170) 0.404 5.138 ( -0.167 -0.155 -0.453) 0.507 5.307 ( 0.523 -1.152 0.171) 1.277 5.313 ( -0.733 -0.774 -0.084) 1.069 5.501 ( -0.914 -0.010 0.295) 0.961 5.524 ( 1.807 -0.607 -0.826) 2.077 5.680 ( -0.230 -0.677 0.337) 0.791 5.686 ( 0.188 -1.046 0.323) 1.111 5.981 ( -0.172 0.596 -0.146) 0.637 5.984 ( -0.211 0.671 -0.202) 0.732 6.113 ( 0.089 0.121 0.253) 0.294 6.116 ( 0.234 0.255 0.249) 0.427 8.740 ( 0.132 -1.184 0.303) 1.229 8.752 ( -1.151 0.411 0.240) 1.246 8.757 ( -2.330 -0.140 -0.450) 2.377 8.768 ( 2.928 0.154 -0.161) 2.937 11.933 ( -0.968 1.486 1.042) 2.057 11.973 ( 1.559 0.693 -0.556) 1.795 12.194 ( -0.660 0.378 0.850) 1.141 12.235 ( 0.354 -0.175 -0.908) 0.990 12.461 ( -0.645 -0.490 0.530) 0.968 12.490 ( 2.282 0.539 -0.808) 2.480 12.527 ( 0.488 0.461 0.586) 0.891 12.542 ( -1.707 -0.552 -0.008) 1.794 12.753 ( 0.167 1.763 0.577) 1.862 12.779 ( -0.208 2.069 -0.516) 2.142 12.893 ( -0.106 -0.730 0.408) 0.843 12.918 ( 0.096 -1.222 -0.639) 1.382 13.679 ( 0.359 -0.068 0.849) 0.925 13.745 ( 0.204 -0.327 0.158) 0.417 13.803 ( -0.080 1.765 -3.065) 3.538 13.835 ( -0.357 0.460 -1.591) 1.694 14.157 ( -1.642 -1.392 3.788) 4.357 14.261 ( 0.499 -2.358 0.308) 2.430 14.280 ( -0.122 -1.373 -0.714) 1.553 14.327 ( 0.752 -2.412 -1.269) 2.827 ======================= Grid point 42 (20/40) ======================= q-point: (-0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( -5.099 7.442 5.275) 10.450 0.420 ( -7.058 9.164 1.877) 11.719 0.549 ( -3.596 3.472 -1.776) 5.304 0.590 ( 0.844 6.175 -0.799) 6.283 0.633 ( -0.246 8.177 0.771) 8.217 0.712 ( -6.758 4.081 -1.670) 8.069 0.780 ( 3.177 3.025 -0.156) 4.390 0.809 ( 7.163 4.278 -0.714) 8.374 0.877 ( 4.470 0.585 -1.286) 4.688 0.974 ( -5.618 -1.373 -0.049) 5.784 1.035 ( -0.862 -1.773 1.810) 2.676 1.089 ( -3.298 -1.389 -0.724) 3.651 1.144 ( -1.557 0.675 1.112) 2.029 1.157 ( 1.259 -0.632 1.393) 1.981 1.185 ( -2.732 -2.673 3.022) 4.872 1.244 ( -1.403 0.374 2.551) 2.935 1.309 ( -3.100 0.339 -3.103) 4.399 1.327 ( -3.636 -3.386 0.112) 4.970 1.373 ( 1.292 -0.737 -1.884) 2.400 1.402 ( -1.104 -0.693 -2.161) 2.524 1.478 ( 0.451 -3.441 0.463) 3.501 1.485 ( 1.635 -1.238 0.725) 2.175 1.522 ( 2.024 -2.237 -2.178) 3.721 1.556 ( 0.065 0.770 -0.482) 0.911 1.606 ( -0.352 -2.131 -0.528) 2.224 1.629 ( -1.514 -1.986 -0.163) 2.503 1.678 ( 0.569 0.628 1.296) 1.548 1.715 ( 0.639 0.232 0.126) 0.692 1.744 ( 4.018 -0.484 -0.861) 4.138 1.777 ( 0.342 -0.225 -0.920) 1.007 1.866 ( 6.225 -0.995 1.174) 6.413 1.902 ( 4.261 0.821 0.756) 4.405 1.990 ( -0.863 -1.391 2.237) 2.772 2.032 ( 0.850 1.352 2.119) 2.654 2.060 ( -1.344 1.278 -1.305) 2.268 2.096 ( 0.956 -1.058 0.931) 1.703 2.180 ( -0.349 -1.255 -2.598) 2.906 2.194 ( 0.582 1.560 -1.871) 2.504 2.243 ( -1.205 2.489 -1.266) 3.042 2.245 ( -1.376 0.973 0.661) 1.811 2.318 ( -0.992 -0.208 0.954) 1.392 2.366 ( -1.013 -0.571 -2.694) 2.934 2.401 ( -0.822 0.169 1.447) 1.673 2.411 ( 1.876 1.266 -0.102) 2.265 2.448 ( -1.368 -0.214 -0.016) 1.385 2.488 ( 0.968 -2.845 -2.158) 3.699 2.521 ( 1.274 0.782 -1.109) 1.861 2.543 ( 0.902 0.667 -1.550) 1.913 2.635 ( -0.498 0.252 -0.086) 0.565 2.650 ( 1.095 4.545 -0.087) 4.675 2.682 ( 0.082 1.896 1.999) 2.756 2.689 ( 1.309 2.771 -0.425) 3.094 2.743 ( -0.616 1.299 1.457) 2.047 2.767 ( -1.245 1.032 -0.032) 1.618 2.825 ( 0.851 -0.792 -0.242) 1.187 2.860 ( 1.265 -0.135 -3.187) 3.431 2.899 ( -0.367 0.022 -1.120) 1.179 2.926 ( -1.249 0.307 -2.191) 2.541 3.012 ( -1.022 -0.096 2.613) 2.807 3.049 ( 0.656 -1.477 3.374) 3.741 3.084 ( -0.636 -0.817 1.618) 1.921 3.105 ( -1.336 -0.960 1.711) 2.374 3.168 ( -0.502 -0.272 -0.318) 0.653 3.178 ( 0.845 0.620 -0.848) 1.348 3.269 ( -0.088 0.105 0.594) 0.609 3.300 ( 0.002 0.706 0.155) 0.723 3.328 ( 0.917 -0.050 -0.398) 1.001 3.345 ( 0.628 -0.218 0.799) 1.039 3.512 ( 0.441 1.276 0.245) 1.372 3.594 ( 1.825 2.188 -1.551) 3.244 3.691 ( 1.722 0.953 1.259) 2.336 3.708 ( -1.150 -0.027 2.273) 2.548 3.726 ( 1.375 0.026 -0.467) 1.452 3.771 ( -0.786 0.494 -0.254) 0.963 3.804 ( -0.400 0.041 -0.623) 0.741 3.883 ( -0.644 -1.390 -0.312) 1.564 3.903 ( -1.488 -1.114 0.289) 1.881 3.917 ( 0.710 -1.668 -0.395) 1.855 3.948 ( 1.165 -1.220 -0.096) 1.689 3.979 ( 0.956 0.046 -1.896) 2.123 4.091 ( 0.215 -0.392 1.937) 1.987 4.120 ( 1.692 -0.030 0.578) 1.788 4.145 ( 2.561 -0.922 1.360) 3.043 4.172 ( -0.474 -0.429 -1.680) 1.797 4.321 ( -3.046 0.634 0.765) 3.204 4.351 ( -2.722 0.092 -0.668) 2.804 4.388 ( 0.467 0.506 0.768) 1.032 4.436 ( 1.784 -0.228 -1.679) 2.460 4.551 ( 0.259 0.053 -0.087) 0.278 4.582 ( 0.959 -1.916 -0.221) 2.154 4.632 ( 0.204 -2.997 1.333) 3.286 4.653 ( 0.835 -2.649 -0.042) 2.778 4.846 ( -2.805 0.636 0.222) 2.885 4.865 ( -3.855 0.419 -0.164) 3.881 4.969 ( 1.292 0.623 0.377) 1.483 5.038 ( 1.049 1.549 -0.396) 1.912 5.085 ( -2.915 -0.444 -0.083) 2.950 5.109 ( -1.437 0.586 -0.174) 1.561 5.308 ( 0.446 -0.344 0.117) 0.576 5.337 ( 1.450 -0.615 0.101) 1.578 5.497 ( 0.684 0.045 -0.425) 0.806 5.547 ( 0.194 -2.403 -0.119) 2.413 5.669 ( -0.498 -0.761 0.130) 0.918 5.688 ( -0.661 -0.523 0.134) 0.853 5.977 ( -0.207 0.645 -0.018) 0.678 5.979 ( -0.113 0.613 0.199) 0.654 6.115 ( -0.063 0.036 0.054) 0.091 6.121 ( 0.123 0.149 -0.104) 0.219 8.692 ( -2.334 -0.189 0.774) 2.466 8.712 ( -1.280 -0.292 -0.159) 1.323 8.792 ( 1.908 0.100 0.264) 1.929 8.823 ( 2.409 -0.184 -0.387) 2.447 11.891 ( -3.007 1.695 0.528) 3.492 11.963 ( -2.596 -1.323 -0.498) 2.956 12.183 ( -0.883 0.482 1.040) 1.446 12.236 ( 0.361 -0.244 -0.890) 0.991 12.472 ( 1.296 0.668 -0.453) 1.527 12.488 ( -1.516 1.241 0.575) 2.042 12.553 ( 2.633 -1.319 -1.840) 3.473 12.557 ( 0.920 -0.282 1.325) 1.638 12.746 ( -1.332 1.576 1.140) 2.357 12.773 ( 0.294 2.347 -0.815) 2.502 12.898 ( 0.252 -0.584 0.311) 0.708 12.912 ( -0.230 -1.146 -0.490) 1.268 13.706 ( 1.086 -0.134 1.880) 2.175 13.725 ( -1.224 0.015 -2.581) 2.857 13.766 ( -1.513 1.757 -1.333) 2.675 13.828 ( 0.673 0.788 -0.406) 1.113 14.157 ( -1.358 -1.147 3.494) 3.920 14.273 ( 0.558 -1.719 -0.046) 1.808 14.276 ( 0.024 -1.520 -0.149) 1.528 14.328 ( 0.414 -2.671 -1.735) 3.212 ======================= Grid point 43 (21/40) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( -0.956 9.454 0.605) 9.521 0.486 ( -2.613 7.004 2.472) 7.874 0.590 ( 3.923 3.530 -0.904) 5.354 0.727 ( 0.104 4.033 -2.589) 4.793 0.742 ( 2.811 0.103 -3.493) 4.485 0.783 ( -3.489 1.409 -4.823) 6.117 0.885 ( -2.755 4.092 0.815) 5.000 0.890 ( 0.979 2.631 0.657) 2.883 0.952 ( -0.773 1.451 0.780) 1.820 0.971 ( -0.673 7.236 -0.144) 7.269 1.019 ( 3.626 -0.224 1.527) 3.941 1.071 ( 0.051 -3.034 -0.212) 3.041 1.104 ( -1.968 -0.453 0.241) 2.034 1.138 ( 0.019 -2.697 0.309) 2.714 1.161 ( -2.367 1.827 1.884) 3.534 1.179 ( -0.875 1.159 -0.255) 1.475 1.230 ( 1.762 -1.126 -1.307) 2.466 1.299 ( -0.684 0.757 -1.332) 1.678 1.367 ( 1.372 0.521 1.366) 2.005 1.402 ( 0.684 -2.392 1.397) 2.853 1.430 ( -0.292 -0.399 0.416) 0.646 1.458 ( 1.934 1.500 -2.072) 3.207 1.505 ( -2.194 -2.479 0.061) 3.311 1.532 ( 2.409 -3.759 -0.272) 4.473 1.592 ( -1.528 1.411 3.517) 4.086 1.624 ( -0.261 -0.705 1.077) 1.313 1.667 ( -0.790 2.291 0.201) 2.432 1.701 ( 0.435 -0.563 -1.504) 1.663 1.773 ( 0.521 -0.664 0.823) 1.178 1.799 ( 0.016 0.719 -0.494) 0.873 1.905 ( -2.646 -2.636 0.704) 3.801 1.948 ( 2.461 -2.832 -1.091) 3.907 1.986 ( 0.611 0.606 0.338) 0.925 2.014 ( -2.637 -2.043 -1.372) 3.607 2.075 ( -0.545 -2.008 -0.627) 2.173 2.113 ( 3.809 1.647 1.848) 4.543 2.145 ( 0.049 0.247 -2.223) 2.237 2.189 ( 1.202 -0.550 -0.033) 1.322 2.256 ( -1.131 -1.498 -0.839) 2.056 2.269 ( -1.110 0.209 -1.349) 1.759 2.311 ( 0.397 2.913 -1.955) 3.530 2.329 ( 0.236 1.296 0.206) 1.334 2.389 ( 1.439 -2.046 -1.824) 3.095 2.403 ( -1.471 1.057 0.365) 1.848 2.465 ( 2.220 0.746 3.672) 4.355 2.496 ( -0.319 1.467 1.053) 1.834 2.568 ( -0.255 -0.328 -2.137) 2.177 2.597 ( 0.270 1.424 2.063) 2.521 2.641 ( 0.935 3.725 3.219) 5.011 2.666 ( -1.027 -0.228 -0.795) 1.319 2.681 ( -1.216 -0.119 -1.715) 2.106 2.726 ( -2.096 -1.249 -0.856) 2.586 2.789 ( 0.037 0.609 -2.096) 2.183 2.817 ( 0.091 -0.410 -1.570) 1.625 2.833 ( 0.574 2.772 0.235) 2.840 2.844 ( -0.735 2.097 1.573) 2.722 2.887 ( -0.195 1.365 -1.653) 2.153 2.910 ( 1.555 -0.151 -0.904) 1.805 3.013 ( -0.683 -1.457 2.308) 2.813 3.038 ( -0.461 -1.705 0.389) 1.809 3.048 ( 0.289 -0.608 0.670) 0.949 3.072 ( -0.404 0.551 -1.519) 1.665 3.178 ( 1.028 -0.083 0.050) 1.033 3.220 ( -0.829 -0.775 0.204) 1.153 3.260 ( 0.805 1.919 0.765) 2.217 3.297 ( -1.073 -0.055 0.879) 1.389 3.337 ( -0.638 -0.088 0.497) 0.813 3.354 ( 0.365 -0.598 0.241) 0.741 3.553 ( 0.750 1.941 -0.782) 2.223 3.616 ( -0.043 0.793 -2.781) 2.892 3.712 ( -1.092 -0.447 2.774) 3.015 3.745 ( -0.323 0.475 0.988) 1.142 3.771 ( 2.005 0.109 0.734) 2.138 3.776 ( -0.343 0.918 0.085) 0.983 3.796 ( 1.006 -0.062 -0.542) 1.145 3.825 ( -1.552 -0.218 0.128) 1.572 3.871 ( 0.435 -1.121 -0.033) 1.203 3.884 ( -0.662 -1.899 0.568) 2.090 3.915 ( 0.085 -2.331 -0.698) 2.435 3.978 ( 2.218 -1.448 -4.008) 4.804 4.090 ( -1.092 -0.153 2.294) 2.545 4.130 ( -0.796 0.134 0.224) 0.837 4.179 ( 0.353 0.483 1.190) 1.332 4.197 ( 1.451 -0.448 1.316) 2.010 4.286 ( -1.320 0.685 0.282) 1.514 4.307 ( 0.328 -0.279 -0.605) 0.743 4.406 ( -0.475 0.748 0.143) 0.897 4.436 ( 0.151 -0.459 -1.201) 1.294 4.538 ( -0.444 -1.498 -0.028) 1.562 4.546 ( 0.387 -1.857 -0.577) 1.983 4.594 ( 1.018 -2.340 0.218) 2.561 4.602 ( -0.988 -2.394 0.041) 2.590 4.819 ( -0.552 0.459 0.391) 0.817 4.837 ( 0.543 0.191 -0.326) 0.661 5.011 ( -0.659 1.170 0.575) 1.461 5.034 ( 0.801 1.580 -0.359) 1.808 5.077 ( -0.126 -0.166 0.769) 0.796 5.107 ( 0.105 0.194 -0.521) 0.566 5.320 ( 0.088 0.022 0.544) 0.552 5.342 ( 0.075 -0.743 -0.473) 0.884 5.490 ( -0.837 -0.579 0.213) 1.040 5.500 ( 0.577 -1.032 -0.243) 1.207 5.668 ( -0.241 -0.016 0.073) 0.252 5.671 ( 0.241 -0.066 -0.050) 0.254 5.992 ( 0.160 0.723 0.255) 0.783 5.996 ( 0.050 0.702 0.232) 0.741 6.111 ( -0.145 -0.047 -0.013) 0.153 6.118 ( -0.078 -0.076 -0.375) 0.391 8.664 ( -0.116 -0.735 0.606) 0.960 8.682 ( 0.161 -1.314 -0.220) 1.342 8.823 ( 0.004 0.635 0.364) 0.732 8.842 ( -0.020 0.047 -0.451) 0.454 11.906 ( 0.096 2.397 0.284) 2.415 11.919 ( -0.314 1.926 -0.235) 1.965 12.187 ( -0.206 0.075 0.872) 0.899 12.223 ( 0.275 -1.036 -0.649) 1.253 12.500 ( -0.667 1.112 0.200) 1.312 12.514 ( 1.405 0.847 -0.521) 1.721 12.540 ( -2.133 -0.628 0.517) 2.283 12.563 ( 1.308 -1.125 -0.546) 1.810 12.785 ( -0.308 2.615 1.114) 2.859 12.829 ( 0.264 1.981 -0.765) 2.140 12.891 ( 0.241 0.011 0.306) 0.390 12.901 ( -0.048 0.479 -0.096) 0.490 13.693 ( -0.880 0.291 -0.304) 0.975 13.716 ( 0.307 0.007 -1.133) 1.173 13.814 ( 1.178 2.510 1.533) 3.168 13.868 ( 0.616 0.870 0.359) 1.125 14.123 ( -1.197 -1.678 1.908) 2.808 14.217 ( -0.421 -3.865 -1.825) 4.295 14.245 ( 0.279 -1.922 0.334) 1.971 14.265 ( 0.491 -2.431 -0.644) 2.562 ======================= Grid point 44 (22/40) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 2.800 7.201 4.115) 8.754 0.541 ( 7.269 3.708 1.506) 8.298 0.643 ( -3.826 2.622 -5.215) 6.980 0.682 ( 1.308 0.910 -5.557) 5.781 0.742 ( 4.142 3.142 2.371) 5.714 0.779 ( -1.147 6.114 0.912) 6.287 0.848 ( 0.185 1.699 0.707) 1.850 0.891 ( 0.303 3.775 0.275) 3.797 0.942 ( -2.728 1.440 -1.990) 3.671 0.965 ( -0.764 4.980 0.758) 5.095 0.996 ( -2.956 -2.615 -0.308) 3.959 1.061 ( 0.023 0.910 -1.531) 1.781 1.104 ( 3.650 -1.139 1.451) 4.089 1.143 ( 1.709 1.627 1.107) 2.606 1.180 ( 0.677 -1.820 2.427) 3.108 1.209 ( 2.788 -1.888 -1.324) 3.618 1.255 ( -1.908 2.118 0.788) 2.958 1.295 ( 2.352 -2.989 0.531) 3.841 1.382 ( -1.694 -0.596 -0.738) 1.941 1.404 ( -1.129 -1.540 -0.235) 1.924 1.429 ( 0.095 -1.173 0.570) 1.308 1.472 ( -0.084 -1.849 -0.275) 1.872 1.501 ( 3.310 1.942 -2.657) 4.668 1.538 ( -1.061 -3.807 0.899) 4.053 1.574 ( -3.797 0.417 2.576) 4.607 1.628 ( -1.584 -1.744 2.418) 3.376 1.658 ( 0.844 -0.210 -0.007) 0.869 1.717 ( 0.610 -0.924 -2.042) 2.323 1.756 ( -3.648 1.382 -1.780) 4.288 1.776 ( 0.043 -0.309 0.358) 0.475 1.831 ( -1.142 0.317 0.591) 1.324 1.919 ( -5.800 -2.521 -0.320) 6.332 1.960 ( -0.648 -0.078 0.713) 0.967 2.016 ( 1.807 -0.733 0.907) 2.151 2.066 ( -0.052 -3.005 0.459) 3.041 2.123 ( -0.516 1.935 -0.970) 2.225 2.160 ( 1.099 2.752 -1.297) 3.234 2.234 ( -0.032 1.551 -1.168) 1.942 2.261 ( 3.408 0.792 0.341) 3.515 2.286 ( 2.922 -0.972 -3.405) 4.591 2.317 ( 1.736 -1.441 0.103) 2.259 2.348 ( 0.901 0.951 0.599) 1.440 2.356 ( -1.948 2.196 0.077) 2.936 2.399 ( 0.710 -0.418 -0.880) 1.206 2.477 ( -1.427 1.775 0.261) 2.292 2.527 ( -0.148 -0.511 -2.620) 2.674 2.564 ( -0.546 0.303 2.807) 2.875 2.614 ( -0.915 -1.860 -4.305) 4.778 2.636 ( 1.446 1.102 3.878) 4.283 2.643 ( -0.764 1.020 0.980) 1.607 2.681 ( 0.840 2.193 1.376) 2.722 2.693 ( -1.496 -0.478 2.453) 2.913 2.779 ( -1.009 -0.557 0.868) 1.443 2.810 ( -0.267 3.796 -2.282) 4.437 2.825 ( 1.032 3.544 -2.740) 4.597 2.841 ( 0.073 -1.429 0.365) 1.477 2.881 ( 0.059 2.011 -1.086) 2.286 2.930 ( 1.175 -0.171 0.215) 1.207 2.990 ( -2.098 -1.938 0.939) 3.007 3.020 ( -0.859 0.752 1.611) 1.975 3.071 ( 0.514 -2.446 0.054) 2.500 3.089 ( 1.580 -0.118 0.003) 1.584 3.193 ( -0.875 -1.599 -1.803) 2.563 3.212 ( 1.730 -0.173 1.631) 2.384 3.262 ( -2.264 1.715 -0.392) 2.867 3.285 ( 0.318 1.401 1.577) 2.134 3.322 ( -1.379 -0.969 1.056) 1.989 3.352 ( -0.416 -0.140 -0.349) 0.561 3.564 ( 0.465 2.646 0.073) 2.688 3.603 ( 0.667 1.347 -2.052) 2.543 3.696 ( -1.489 0.283 1.546) 2.165 3.737 ( -1.023 0.809 0.898) 1.584 3.752 ( -1.257 0.569 -0.381) 1.431 3.779 ( -0.293 -0.306 0.249) 0.492 3.818 ( 0.527 -0.293 0.526) 0.800 3.843 ( 0.563 0.337 -2.792) 2.868 3.870 ( -0.729 -1.995 0.725) 2.244 3.893 ( 1.471 -1.518 0.185) 2.122 3.910 ( 1.764 -2.023 -0.454) 2.722 3.990 ( 1.639 -2.364 -3.015) 4.167 4.067 ( -2.802 0.734 2.000) 3.520 4.100 ( -2.205 0.380 1.289) 2.583 4.153 ( -2.368 0.309 0.269) 2.403 4.200 ( -0.879 -1.109 -0.258) 1.439 4.325 ( 3.200 0.733 0.768) 3.371 4.357 ( 3.027 -0.077 0.148) 3.031 4.393 ( -0.648 0.804 0.224) 1.056 4.421 ( -0.717 -0.390 -0.912) 1.224 4.525 ( -0.516 -2.149 0.007) 2.210 4.549 ( -0.022 -1.351 -0.099) 1.355 4.571 ( -1.377 -2.319 -0.095) 2.698 4.596 ( -0.597 -2.747 -0.163) 2.816 4.850 ( 2.693 1.042 0.319) 2.905 4.883 ( 3.282 -0.024 -0.092) 3.283 4.994 ( -0.602 1.720 0.153) 1.829 5.061 ( -1.975 0.101 0.212) 1.989 5.084 ( 3.334 0.156 -0.127) 3.340 5.118 ( 1.265 0.024 -0.131) 1.272 5.302 ( -1.820 -0.489 -0.095) 1.887 5.322 ( -1.622 -0.805 0.168) 1.819 5.494 ( 0.986 -0.307 -0.380) 1.100 5.508 ( 0.114 -0.504 0.248) 0.573 5.659 ( -0.192 -0.360 -0.038) 0.410 5.675 ( -0.290 -0.536 0.079) 0.614 5.997 ( 0.048 0.671 -0.044) 0.674 5.999 ( 0.222 0.657 0.119) 0.703 6.111 ( 0.128 0.041 0.130) 0.187 6.116 ( 0.100 0.125 -0.134) 0.209 8.684 ( 1.578 -0.947 0.395) 1.883 8.700 ( 1.783 -1.252 -0.195) 2.187 8.806 ( -1.870 0.677 0.413) 2.031 8.817 ( -1.942 0.409 -0.461) 2.037 11.938 ( 2.676 2.257 0.448) 3.530 11.959 ( 3.265 1.988 -0.367) 3.840 12.193 ( 0.065 -0.190 0.747) 0.774 12.224 ( 0.314 -0.998 -0.619) 1.216 12.480 ( -2.269 -0.459 0.205) 2.324 12.483 ( -1.965 -0.012 -0.142) 1.971 12.534 ( 0.894 0.945 -0.462) 1.381 12.563 ( -1.206 -0.978 0.293) 1.580 12.797 ( 0.567 3.075 0.870) 3.245 12.830 ( 0.311 1.939 -0.580) 2.048 12.888 ( -0.536 0.295 -0.079) 0.617 12.900 ( -0.043 -0.218 -0.092) 0.241 13.680 ( -0.350 0.606 0.290) 0.757 13.724 ( 1.029 -0.141 -0.553) 1.177 13.845 ( 0.734 2.272 -0.053) 2.388 13.875 ( 0.169 0.961 -0.800) 1.262 14.119 ( -0.982 -2.060 2.778) 3.596 14.193 ( -0.359 -3.817 -0.973) 3.955 14.251 ( -0.025 -2.119 -0.050) 2.120 14.268 ( 0.453 -2.504 -0.860) 2.686 ======================= Grid point 45 (23/40) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -2.964 5.431 2.716) 6.757 0.611 ( 4.050 5.909 2.580) 7.614 0.653 ( 1.369 1.251 -2.090) 2.794 0.705 ( 0.277 3.169 -1.697) 3.606 0.753 ( -1.769 6.970 0.860) 7.243 0.785 ( -1.599 2.004 -0.538) 2.620 0.829 ( 2.542 4.138 -0.918) 4.943 0.857 ( 1.645 1.924 -0.060) 2.532 0.922 ( 0.020 1.283 -1.777) 2.192 0.943 ( -2.115 2.784 -2.051) 4.053 1.028 ( 0.338 -0.625 2.654) 2.747 1.080 ( 3.223 0.120 1.173) 3.432 1.146 ( -2.420 -0.788 1.408) 2.908 1.175 ( -0.820 0.239 2.062) 2.231 1.210 ( 2.817 -0.121 1.876) 3.387 1.233 ( -0.752 -4.222 2.715) 5.076 1.266 ( 1.701 -1.244 -0.918) 2.299 1.317 ( -3.193 -1.104 -0.179) 3.383 1.333 ( 0.377 -2.575 -1.697) 3.107 1.359 ( -0.170 -2.978 -2.663) 3.999 1.427 ( -1.240 -0.917 0.224) 1.559 1.479 ( 0.395 -2.680 -0.297) 2.725 1.491 ( -1.139 1.255 1.706) 2.405 1.531 ( 1.193 0.794 -2.053) 2.503 1.561 ( 0.654 -2.846 2.051) 3.569 1.602 ( -2.013 -3.518 1.061) 4.190 1.656 ( 0.270 -0.987 -1.396) 1.731 1.690 ( -0.729 1.649 -0.460) 1.860 1.738 ( 1.225 -1.895 -3.046) 3.791 1.759 ( -0.250 1.260 -1.706) 2.135 1.822 ( -0.926 0.311 1.937) 2.169 1.873 ( 1.055 0.402 0.548) 1.255 1.971 ( 0.734 0.424 2.423) 2.567 2.055 ( -1.985 -0.824 0.787) 2.289 2.067 ( 1.254 1.533 0.324) 2.007 2.107 ( 0.032 2.011 0.603) 2.099 2.162 ( 0.378 0.148 -1.009) 1.087 2.226 ( 0.138 0.900 -2.714) 2.863 2.276 ( -0.191 2.192 -0.818) 2.347 2.310 ( 0.541 -2.533 -0.774) 2.703 2.334 ( 0.109 1.089 -0.369) 1.155 2.343 ( -0.381 0.075 -0.219) 0.446 2.381 ( 2.543 -0.444 -0.707) 2.677 2.410 ( 0.496 -0.656 -0.379) 0.906 2.446 ( -1.463 0.390 -3.123) 3.471 2.507 ( 2.026 2.075 -1.239) 3.154 2.542 ( -1.911 2.171 1.334) 3.185 2.583 ( -1.167 0.479 -0.268) 1.289 2.644 ( -0.937 0.471 1.649) 1.954 2.667 ( 0.014 -0.144 1.894) 1.899 2.696 ( -0.087 2.164 1.718) 2.764 2.744 ( 1.688 0.179 4.356) 4.675 2.760 ( -1.099 -0.332 0.918) 1.470 2.798 ( 1.098 4.346 -1.413) 4.700 2.830 ( 1.434 0.550 -2.891) 3.273 2.845 ( -0.277 0.568 -0.997) 1.180 2.872 ( 0.249 -0.602 -0.100) 0.659 2.951 ( 0.382 -1.318 -1.197) 1.821 2.970 ( -0.700 -1.576 1.963) 2.614 3.024 ( -0.195 1.128 1.663) 2.019 3.062 ( -0.869 -3.892 -0.470) 4.015 3.113 ( 0.766 -0.379 -0.104) 0.861 3.165 ( -1.065 0.974 0.218) 1.460 3.219 ( -0.808 2.171 -1.246) 2.631 3.265 ( 1.470 -0.593 1.624) 2.269 3.300 ( -0.324 -0.136 1.672) 1.708 3.306 ( -0.292 -0.370 0.881) 0.999 3.336 ( -0.435 -0.067 -1.397) 1.465 3.565 ( -0.624 3.259 0.177) 3.323 3.613 ( 1.614 1.988 -1.140) 2.803 3.685 ( -0.483 -0.085 0.518) 0.713 3.716 ( -0.965 0.464 0.256) 1.101 3.743 ( -0.144 1.448 0.207) 1.469 3.788 ( 1.125 -0.164 -0.286) 1.172 3.806 ( -0.690 0.804 -0.753) 1.300 3.832 ( 0.002 -2.277 -1.215) 2.581 3.870 ( 0.683 -1.525 -0.536) 1.755 3.893 ( 0.849 -1.650 -0.962) 2.090 3.967 ( -1.652 -1.181 -0.277) 2.049 3.976 ( 0.703 -0.678 -0.882) 1.316 4.055 ( 0.882 -0.255 2.961) 3.100 4.080 ( -0.979 -0.261 1.546) 1.849 4.116 ( -0.437 0.755 -1.057) 1.370 4.177 ( -0.537 -1.077 -1.489) 1.914 4.368 ( -0.606 0.781 1.188) 1.546 4.380 ( 0.345 0.577 0.797) 1.042 4.399 ( -0.626 0.188 -0.365) 0.748 4.413 ( 1.493 0.212 -0.477) 1.581 4.523 ( 0.120 -2.505 0.239) 2.519 4.546 ( 0.035 -0.994 -0.608) 1.166 4.554 ( -0.206 -3.328 0.448) 3.364 4.589 ( 0.176 -2.540 -0.507) 2.596 4.895 ( 0.576 0.999 0.571) 1.287 4.911 ( -0.735 0.441 -0.067) 0.860 5.011 ( -2.363 0.949 -0.096) 2.548 5.012 ( 2.355 1.082 -0.077) 2.593 5.128 ( 0.005 0.172 0.148) 0.227 5.135 ( -0.049 -0.107 -0.098) 0.154 5.281 ( 0.357 -1.229 0.153) 1.289 5.293 ( -0.492 -1.111 -0.328) 1.258 5.502 ( -0.535 0.127 0.180) 0.578 5.514 ( 0.807 -0.371 -0.354) 0.957 5.663 ( -0.714 -0.903 0.110) 1.156 5.665 ( 0.644 -0.908 0.039) 1.114 5.996 ( -0.076 0.782 -0.129) 0.796 6.000 ( -0.176 0.742 -0.175) 0.783 6.115 ( 0.031 0.047 0.248) 0.254 6.120 ( 0.192 0.095 0.112) 0.242 8.713 ( -0.046 -1.310 0.327) 1.351 8.727 ( -0.229 -1.654 -0.280) 1.693 8.775 ( -0.422 1.246 0.197) 1.331 8.785 ( 0.568 1.037 -0.193) 1.198 11.976 ( -0.402 2.612 0.563) 2.702 11.999 ( 0.530 1.754 -0.393) 1.874 12.196 ( -0.366 -0.209 0.605) 0.737 12.224 ( 0.166 -1.041 -0.556) 1.192 12.444 ( -0.208 -1.007 0.522) 1.153 12.476 ( 1.162 -1.874 -0.944) 2.399 12.534 ( -1.244 0.709 0.561) 1.538 12.548 ( 0.480 0.547 -0.112) 0.736 12.808 ( -0.333 3.229 0.560) 3.294 12.832 ( 0.137 2.771 -0.275) 2.788 12.880 ( 0.046 -0.333 -0.038) 0.339 12.895 ( -0.087 -0.815 -0.529) 0.976 13.686 ( 0.344 0.807 1.109) 1.414 13.736 ( 0.377 -0.482 -0.485) 0.781 13.845 ( 0.297 2.169 -1.637) 2.733 13.855 ( -1.377 1.459 -1.113) 2.294 14.125 ( -0.685 -1.514 3.002) 3.431 14.199 ( 1.055 -3.550 0.286) 3.715 14.242 ( -0.360 -2.139 -0.594) 2.249 14.269 ( 0.300 -3.066 -0.934) 3.219 ======================= Grid point 46 (24/40) ======================= q-point: (-0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -2.765 7.873 2.320) 8.661 0.538 ( -7.811 4.497 0.618) 9.034 0.613 ( -1.441 2.684 -2.638) 4.030 0.692 ( 1.523 3.159 -3.173) 4.729 0.789 ( -0.078 5.857 1.400) 6.023 0.837 ( 1.099 1.973 0.498) 2.312 0.873 ( -0.108 4.215 -2.811) 5.067 0.879 ( 4.557 7.910 2.293) 9.413 0.914 ( -0.755 -0.177 -0.594) 0.977 0.920 ( 3.971 -0.054 0.178) 3.976 1.025 ( 1.267 -1.082 -1.382) 2.165 1.078 ( -5.698 0.472 -1.803) 5.995 1.126 ( -2.689 -0.962 2.953) 4.108 1.151 ( -2.205 -0.133 2.135) 3.072 1.177 ( -0.357 1.202 1.003) 1.606 1.244 ( -2.972 -2.882 0.242) 4.147 1.257 ( -0.823 0.341 -1.922) 2.118 1.292 ( 1.471 -2.042 0.161) 2.522 1.335 ( 0.639 -3.668 0.422) 3.747 1.385 ( 0.778 -1.645 -0.455) 1.876 1.420 ( 0.454 1.558 1.069) 1.943 1.472 ( 1.041 -1.483 -0.953) 2.047 1.496 ( -2.076 0.308 -0.157) 2.105 1.541 ( -0.001 -3.335 -0.873) 3.448 1.581 ( 0.011 0.136 2.532) 2.535 1.601 ( 1.430 -1.579 0.544) 2.199 1.683 ( 0.258 0.734 1.664) 1.837 1.716 ( 3.490 -1.048 -1.455) 3.924 1.724 ( 1.038 -0.596 -2.170) 2.478 1.769 ( 2.025 -0.431 0.178) 2.077 1.847 ( 2.423 -0.543 1.012) 2.682 1.911 ( 3.005 -0.334 -0.942) 3.167 1.997 ( -1.693 1.350 0.901) 2.345 2.030 ( 1.272 -0.512 2.406) 2.769 2.083 ( 0.338 0.642 -0.375) 0.817 2.087 ( -2.162 0.456 -1.766) 2.829 2.156 ( 0.042 -0.748 -1.617) 1.782 2.205 ( -1.405 -1.000 -0.171) 1.733 2.283 ( 0.926 1.191 -1.406) 2.062 2.304 ( -0.135 -0.092 -0.510) 0.535 2.317 ( -0.948 -0.236 0.267) 1.013 2.328 ( -1.128 2.628 0.071) 2.861 2.384 ( -0.558 -1.295 -2.340) 2.733 2.390 ( 0.277 -3.852 -1.774) 4.250 2.460 ( 2.257 2.218 0.884) 3.286 2.502 ( -3.130 3.471 0.729) 4.731 2.559 ( 3.222 2.833 -1.819) 4.660 2.578 ( 0.202 1.318 1.695) 2.157 2.623 ( -1.699 0.315 1.625) 2.372 2.680 ( -0.360 -0.060 1.063) 1.124 2.705 ( -1.096 0.817 1.584) 2.092 2.742 ( 0.350 -0.213 -0.464) 0.618 2.797 ( 1.381 0.175 -0.575) 1.506 2.818 ( 0.228 4.941 -0.864) 5.022 2.827 ( -0.086 1.845 2.911) 3.447 2.839 ( 0.786 -1.101 -2.232) 2.609 2.884 ( 0.977 -1.085 -1.095) 1.825 2.920 ( -1.442 -1.231 -2.286) 2.970 2.983 ( 0.520 -2.340 2.657) 3.578 3.034 ( 0.691 -0.964 -0.312) 1.227 3.051 ( -0.988 -1.273 1.450) 2.168 3.108 ( -0.852 -0.656 -1.250) 1.649 3.162 ( 0.163 1.877 1.127) 2.196 3.213 ( 0.459 2.003 0.242) 2.069 3.272 ( -1.088 0.290 -0.779) 1.369 3.296 ( -0.473 -0.964 1.896) 2.179 3.330 ( 1.386 -0.027 -0.487) 1.469 3.335 ( 0.760 -0.617 0.846) 1.294 3.552 ( -0.115 2.582 -0.729) 2.685 3.632 ( 0.793 1.469 -1.853) 2.494 3.692 ( 0.608 -0.426 1.511) 1.684 3.719 ( 0.890 -0.396 1.132) 1.493 3.742 ( 0.664 2.218 -0.865) 2.471 3.785 ( -0.743 0.533 0.233) 0.943 3.804 ( -0.895 -0.617 -0.060) 1.089 3.837 ( 1.964 -1.692 -0.493) 2.639 3.883 ( 0.080 -1.429 0.129) 1.437 3.897 ( -3.012 0.060 -0.332) 3.031 3.913 ( 0.558 -2.051 -0.514) 2.187 3.970 ( 0.533 -0.798 -2.239) 2.436 4.082 ( -0.203 -0.337 2.151) 2.187 4.116 ( 1.862 -0.575 1.518) 2.470 4.133 ( 2.487 0.124 0.188) 2.497 4.164 ( 0.520 -0.356 -1.069) 1.241 4.338 ( -3.057 0.896 0.957) 3.326 4.352 ( -2.890 0.024 -0.201) 2.897 4.404 ( 0.465 0.981 0.357) 1.143 4.432 ( 1.047 -0.109 -1.014) 1.462 4.533 ( 0.743 -2.077 0.290) 2.225 4.544 ( 0.249 -1.272 -0.741) 1.493 4.569 ( 0.892 -3.000 0.543) 3.176 4.597 ( 1.073 -2.853 -0.372) 3.070 4.861 ( -3.158 0.622 0.658) 3.285 4.872 ( -3.030 0.369 -0.440) 3.084 4.995 ( 0.679 1.748 0.158) 1.882 5.058 ( 1.622 0.347 0.194) 1.670 5.080 ( -3.570 0.333 -0.119) 3.588 5.118 ( -1.051 0.231 -0.118) 1.082 5.299 ( 1.401 -0.426 -0.066) 1.466 5.320 ( 1.999 -0.961 0.146) 2.222 5.495 ( 0.080 -0.304 -0.302) 0.436 5.513 ( -1.012 -1.031 0.161) 1.454 5.658 ( 0.355 -0.320 -0.023) 0.479 5.676 ( 0.101 -0.625 0.063) 0.636 5.993 ( -0.290 0.799 -0.103) 0.856 5.994 ( -0.069 0.814 0.182) 0.837 6.115 ( -0.204 -0.062 0.130) 0.250 6.122 ( -0.005 -0.097 -0.146) 0.175 8.682 ( -2.054 -0.675 0.459) 2.210 8.697 ( -1.463 -1.086 -0.241) 1.838 8.802 ( 1.736 0.804 0.202) 1.924 8.823 ( 2.069 0.145 -0.251) 2.090 11.935 ( -2.941 2.510 0.326) 3.880 11.967 ( -3.053 1.248 -0.255) 3.308 12.190 ( -0.635 0.039 0.715) 0.957 12.223 ( 0.179 -1.037 -0.583) 1.203 12.475 ( 2.405 -0.324 -0.012) 2.427 12.503 ( 0.688 -0.538 0.307) 0.926 12.531 ( 1.615 0.107 -0.955) 1.880 12.556 ( -0.053 -0.028 0.543) 0.547 12.794 ( -1.242 2.714 0.834) 3.099 12.830 ( 0.133 2.817 -0.548) 2.873 12.885 ( 0.187 -0.586 -0.075) 0.620 12.896 ( 0.509 0.019 -0.088) 0.517 13.704 ( 0.263 0.177 1.167) 1.210 13.726 ( -0.504 -0.048 -1.571) 1.651 13.810 ( -1.368 2.499 -0.770) 2.951 13.851 ( 0.561 1.348 0.375) 1.508 14.130 ( -0.979 -1.195 2.208) 2.695 14.221 ( 1.018 -3.284 -0.983) 3.576 14.238 ( 0.133 -2.078 0.450) 2.130 14.264 ( 0.102 -3.193 -1.073) 3.370 ======================= Grid point 47 (25/40) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.176 4.906 -1.245) 5.064 0.596 ( -1.191 3.462 0.590) 3.709 0.645 ( 1.854 2.353 1.211) 3.231 0.711 ( -1.254 -2.946 -2.044) 3.799 0.781 ( -0.377 1.913 -3.455) 3.967 0.800 ( -2.058 0.253 -5.327) 5.716 0.924 ( 1.610 1.217 0.658) 2.123 0.939 ( 0.896 -0.116 -0.199) 0.925 0.983 ( -0.279 2.814 1.149) 3.053 1.020 ( 0.314 0.515 1.411) 1.535 1.031 ( -0.399 0.106 0.483) 0.636 1.055 ( -1.008 -0.906 2.376) 2.735 1.083 ( -0.902 -1.102 -0.056) 1.425 1.091 ( -0.588 -0.951 -0.140) 1.127 1.185 ( -0.594 1.153 -2.584) 2.891 1.207 ( -0.241 -0.229 -3.582) 3.597 1.262 ( 0.809 3.617 1.434) 3.974 1.301 ( 1.202 -0.964 0.590) 1.650 1.366 ( 1.689 0.536 1.734) 2.479 1.380 ( -0.657 1.724 0.154) 1.851 1.428 ( 0.971 -4.065 0.598) 4.222 1.446 ( -0.775 -3.111 -0.203) 3.213 1.495 ( 0.063 2.126 0.222) 2.139 1.503 ( 0.644 1.437 -0.453) 1.638 1.600 ( -0.867 0.144 2.257) 2.422 1.611 ( 0.111 -0.768 1.036) 1.294 1.696 ( -1.620 1.465 -0.834) 2.338 1.721 ( -0.856 0.184 -0.332) 0.936 1.767 ( 0.714 1.055 2.693) 2.979 1.797 ( 0.344 -1.056 2.420) 2.662 1.867 ( -0.686 -0.659 0.400) 1.032 1.887 ( 1.075 -2.496 -0.381) 2.744 1.975 ( -1.033 -0.614 -2.516) 2.789 1.985 ( -1.920 -1.234 -2.426) 3.331 2.065 ( -0.065 0.861 -1.174) 1.457 2.097 ( 2.190 -2.177 -1.257) 3.334 2.179 ( 1.057 2.087 0.693) 2.440 2.184 ( 0.276 0.687 3.041) 3.130 2.239 ( 0.105 -0.473 -0.787) 0.924 2.250 ( 0.374 -1.436 -0.973) 1.775 2.331 ( 0.333 -0.163 -2.176) 2.207 2.341 ( 1.596 -1.237 -2.264) 3.033 2.393 ( 1.088 2.327 -0.279) 2.584 2.413 ( 1.609 0.197 0.542) 1.709 2.510 ( -2.319 2.023 1.341) 3.357 2.537 ( -1.329 1.832 2.644) 3.480 2.547 ( 0.439 0.147 -0.033) 0.464 2.618 ( -1.564 -3.283 -2.298) 4.301 2.649 ( -0.070 2.566 -1.709) 3.083 2.680 ( 0.097 -0.193 -2.185) 2.196 2.714 ( -1.270 1.217 0.984) 2.016 2.731 ( -0.836 3.151 2.091) 3.873 2.757 ( -1.199 -2.472 -0.244) 2.759 2.784 ( -0.054 -2.216 0.297) 2.236 2.870 ( 0.965 0.983 1.136) 1.786 2.880 ( 1.345 0.159 1.087) 1.736 2.904 ( 0.535 1.076 -0.507) 1.304 2.926 ( 0.293 0.648 -0.667) 0.975 2.958 ( 0.128 -2.047 1.802) 2.730 2.983 ( -0.635 -2.481 0.147) 2.565 3.073 ( 0.026 1.181 0.535) 1.297 3.084 ( 0.272 0.202 -0.779) 0.849 3.193 ( -0.560 1.237 -0.854) 1.604 3.211 ( -1.661 -0.366 -0.690) 1.836 3.285 ( 0.441 0.189 0.490) 0.686 3.289 ( 0.260 -0.298 0.741) 0.840 3.339 ( -0.151 0.310 0.769) 0.842 3.346 ( 0.367 -0.214 0.338) 0.543 3.597 ( 0.817 2.236 -1.685) 2.917 3.626 ( 0.349 -0.238 -2.772) 2.804 3.702 ( -0.570 -0.096 1.864) 1.951 3.724 ( 0.685 -2.107 1.269) 2.554 3.771 ( -0.211 0.490 0.367) 0.647 3.784 ( 0.067 -0.692 0.413) 0.809 3.798 ( 0.430 1.094 1.108) 1.615 3.818 ( 0.001 -0.804 1.148) 1.402 3.858 ( -0.402 -0.109 0.121) 0.433 3.874 ( -0.322 -1.580 -0.399) 1.661 3.900 ( 0.086 2.599 -2.972) 3.950 3.946 ( 1.190 -1.865 -4.068) 4.631 4.101 ( -0.718 1.221 2.646) 3.001 4.125 ( -0.474 -0.789 1.424) 1.696 4.186 ( 0.310 0.237 1.237) 1.297 4.190 ( 0.977 -0.259 1.437) 1.756 4.296 ( -0.909 0.370 -0.188) 1.000 4.302 ( -0.228 -0.253 -0.430) 0.548 4.420 ( -0.350 0.621 -0.234) 0.750 4.430 ( -0.138 -0.312 -0.653) 0.736 4.511 ( -0.132 -0.946 -0.399) 1.035 4.513 ( -0.085 -1.059 -0.391) 1.132 4.560 ( 0.798 -0.764 0.033) 1.105 4.565 ( 0.031 -1.186 -0.137) 1.194 4.826 ( -0.212 0.359 0.187) 0.457 4.834 ( 0.118 -0.379 -0.103) 0.410 5.040 ( -0.399 1.500 0.636) 1.677 5.062 ( -0.084 -0.181 0.398) 0.445 5.075 ( 0.134 1.102 -0.353) 1.165 5.101 ( 0.224 -0.866 -0.728) 1.153 5.322 ( 0.135 0.223 0.284) 0.386 5.329 ( 0.027 -0.506 -0.019) 0.507 5.481 ( -0.228 -0.226 0.050) 0.324 5.484 ( 0.206 -0.530 -0.064) 0.572 5.669 ( -0.077 0.062 0.028) 0.103 5.670 ( 0.092 -0.052 -0.021) 0.107 6.004 ( 0.061 0.419 0.091) 0.433 6.006 ( 0.015 0.211 0.070) 0.223 6.111 ( -0.057 0.097 0.050) 0.123 6.115 ( 0.000 -0.234 -0.119) 0.262 8.654 ( -0.082 -0.175 0.174) 0.260 8.660 ( 0.037 -0.793 -0.091) 0.799 8.836 ( 0.008 0.592 0.151) 0.611 8.843 ( 0.011 -0.047 -0.125) 0.134 11.946 ( 0.010 1.276 0.083) 1.279 11.950 ( -0.027 0.855 -0.086) 0.860 12.187 ( -0.114 0.167 0.337) 0.393 12.200 ( 0.091 -1.031 -0.186) 1.052 12.513 ( -0.167 0.496 0.291) 0.599 12.523 ( 0.650 -0.142 0.059) 0.668 12.532 ( -1.129 0.069 -0.075) 1.133 12.543 ( 0.599 -0.826 -0.326) 1.071 12.827 ( -0.030 1.381 0.372) 1.430 12.843 ( -0.028 -0.276 -0.310) 0.416 12.911 ( 0.283 1.154 0.288) 1.223 12.916 ( 0.037 0.607 0.085) 0.614 13.704 ( -0.449 0.683 -0.211) 0.844 13.714 ( 0.056 -0.296 -0.572) 0.647 13.862 ( 0.643 1.967 1.310) 2.449 13.882 ( 0.449 0.071 0.959) 1.061 14.105 ( -0.822 0.230 -0.577) 1.030 14.140 ( -0.491 -3.181 -1.955) 3.766 14.216 ( 0.177 -0.655 0.541) 0.868 14.224 ( 0.385 -1.412 0.304) 1.495 ======================= Grid point 48 (26/40) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 1.278 3.719 1.515) 4.214 0.638 ( 2.840 1.131 -1.107) 3.251 0.646 ( -1.026 1.917 -0.267) 2.191 0.703 ( 1.079 -0.263 -2.466) 2.704 0.782 ( 3.926 2.285 1.155) 4.687 0.822 ( 3.808 -0.789 -0.456) 3.915 0.920 ( -3.868 2.378 2.077) 4.993 0.934 ( -1.797 0.414 0.687) 1.968 0.979 ( 1.475 3.446 -2.074) 4.284 0.988 ( -2.374 1.104 -1.219) 2.888 1.006 ( -0.788 -0.007 -0.954) 1.237 1.058 ( -0.738 -1.678 -0.727) 1.972 1.093 ( 3.461 -0.309 1.741) 3.887 1.110 ( 1.327 -2.136 -0.727) 2.617 1.186 ( 0.832 0.104 -0.180) 0.857 1.198 ( 1.574 0.330 -0.654) 1.736 1.285 ( -2.160 2.608 1.392) 3.661 1.318 ( 0.061 1.826 -0.520) 1.900 1.349 ( -0.846 0.851 0.814) 1.450 1.388 ( -0.604 -1.783 -0.958) 2.113 1.408 ( -2.569 -1.969 0.041) 3.237 1.423 ( -0.630 -3.520 -0.926) 3.693 1.497 ( 0.497 0.893 0.678) 1.227 1.523 ( 0.542 -0.371 -0.367) 0.752 1.594 ( -2.911 1.038 3.155) 4.417 1.598 ( -2.489 0.164 2.739) 3.705 1.655 ( -1.199 -0.263 -1.192) 1.711 1.679 ( -1.690 -2.024 -1.804) 3.195 1.769 ( -2.105 0.706 1.716) 2.806 1.788 ( -2.462 -0.352 0.622) 2.564 1.841 ( -1.227 0.501 1.624) 2.096 1.861 ( -1.836 -1.820 0.061) 2.586 1.963 ( 0.645 0.328 -0.401) 0.828 1.983 ( 1.644 -1.962 -0.224) 2.569 2.075 ( 2.636 2.586 -0.868) 3.793 2.123 ( 3.171 -1.674 -2.977) 4.660 2.205 ( 0.113 1.127 1.153) 1.616 2.228 ( 0.254 -1.064 0.716) 1.307 2.261 ( 1.468 0.938 -0.807) 1.920 2.286 ( 3.057 -0.446 -2.614) 4.047 2.314 ( 1.427 1.288 -2.300) 2.998 2.351 ( 1.387 -2.232 -2.784) 3.828 2.403 ( -1.060 2.244 0.404) 2.515 2.409 ( -0.819 2.128 -0.839) 2.430 2.508 ( 0.673 -0.679 0.225) 0.982 2.519 ( -1.172 -0.220 0.844) 1.461 2.569 ( 0.604 0.973 2.182) 2.464 2.593 ( 0.451 -0.104 -0.891) 1.004 2.645 ( 0.276 0.232 1.531) 1.573 2.652 ( -1.524 -0.032 0.423) 1.582 2.698 ( -1.414 1.759 1.763) 2.864 2.733 ( -0.456 2.310 1.399) 2.739 2.745 ( -0.308 -2.386 1.044) 2.623 2.786 ( -0.182 -3.016 0.558) 3.073 2.875 ( -0.093 2.104 -2.225) 3.063 2.890 ( -0.166 1.451 -0.721) 1.629 2.914 ( 0.139 1.648 -0.041) 1.655 2.925 ( 0.197 0.128 -0.174) 0.293 2.950 ( -1.343 -1.536 0.721) 2.164 2.980 ( 0.048 -3.549 0.112) 3.551 3.071 ( -0.392 1.543 -0.080) 1.594 3.090 ( 0.641 -0.214 -0.256) 0.722 3.181 ( -0.394 0.438 0.023) 0.590 3.200 ( 0.521 -0.949 1.382) 1.755 3.287 ( -0.476 0.356 0.412) 0.723 3.295 ( -0.167 -0.396 0.517) 0.673 3.324 ( -1.235 1.424 -0.121) 1.889 3.346 ( -0.435 -0.587 -0.204) 0.759 3.612 ( 1.544 1.794 -1.263) 2.683 3.627 ( 1.436 0.512 -2.011) 2.524 3.698 ( -1.085 0.875 1.482) 2.034 3.736 ( -0.414 -1.968 0.411) 2.053 3.762 ( -0.360 0.687 0.110) 0.784 3.772 ( -0.194 -0.376 0.063) 0.427 3.815 ( -0.386 0.890 0.649) 1.167 3.839 ( -0.914 -1.202 0.761) 1.691 3.856 ( 0.385 -0.257 -1.282) 1.363 3.864 ( -0.173 -0.937 -0.853) 1.279 3.899 ( 2.924 1.508 -0.777) 3.380 3.942 ( 1.526 -2.368 -2.647) 3.866 4.085 ( -2.612 1.032 2.103) 3.509 4.101 ( -2.654 -0.367 1.410) 3.028 4.164 ( -1.788 0.726 0.240) 1.945 4.180 ( -1.303 -0.865 0.074) 1.566 4.341 ( 3.328 0.755 0.722) 3.488 4.352 ( 3.276 -0.367 0.566) 3.345 4.407 ( -0.691 0.549 -0.007) 0.883 4.416 ( -0.772 -0.283 -0.393) 0.911 4.498 ( -0.919 -0.323 0.019) 0.975 4.512 ( -0.263 -1.640 0.079) 1.663 4.541 ( -1.143 -0.665 -0.786) 1.538 4.550 ( -0.666 -1.591 -0.670) 1.850 4.868 ( 3.273 0.737 0.295) 3.368 4.879 ( 3.379 -0.366 0.041) 3.399 5.029 ( -0.817 1.551 0.223) 1.767 5.053 ( -1.282 -0.820 0.315) 1.554 5.097 ( 2.155 0.913 -0.249) 2.354 5.113 ( 1.356 -0.574 -0.270) 1.497 5.298 ( -2.285 0.120 -0.073) 2.289 5.307 ( -2.072 -0.681 0.070) 2.182 5.491 ( 1.072 0.119 -0.068) 1.081 5.498 ( 0.928 -0.490 0.041) 1.050 5.657 ( -0.759 0.155 -0.021) 0.775 5.664 ( -0.760 -0.480 0.011) 0.899 6.008 ( 0.151 0.304 -0.019) 0.339 6.009 ( 0.217 0.233 0.036) 0.320 6.113 ( 0.178 0.150 0.075) 0.245 6.116 ( 0.188 -0.105 -0.061) 0.224 8.671 ( 1.506 -0.237 0.154) 1.532 8.677 ( 1.589 -0.842 -0.049) 1.799 8.820 ( -1.577 0.567 0.140) 1.681 8.824 ( -1.583 0.179 -0.152) 1.600 11.980 ( 3.044 1.579 0.090) 3.431 11.990 ( 3.261 0.711 -0.090) 3.339 12.189 ( -0.062 0.027 0.274) 0.283 12.201 ( 0.067 -1.102 -0.152) 1.114 12.472 ( -3.408 -0.106 0.263) 3.420 12.477 ( -2.829 -0.507 -0.167) 2.879 12.545 ( 0.633 0.299 -0.206) 0.730 12.551 ( -0.055 -0.370 0.110) 0.390 12.840 ( 1.009 1.130 0.411) 1.570 12.849 ( 0.795 0.172 -0.237) 0.847 12.907 ( -0.864 0.905 -0.243) 1.275 12.909 ( -0.676 0.686 0.064) 0.965 13.700 ( 0.068 1.122 0.200) 1.142 13.718 ( 0.523 -0.552 -0.249) 0.800 13.885 ( 0.507 1.463 0.276) 1.573 13.894 ( 0.298 0.553 -0.112) 0.638 14.093 ( -0.183 -0.196 0.687) 0.738 14.120 ( -0.070 -2.873 -0.756) 2.972 14.218 ( -0.272 -0.792 0.113) 0.845 14.226 ( -0.228 -1.469 -0.227) 1.504 ======================= Grid point 49 (27/40) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -0.588 3.228 2.687) 4.241 0.652 ( 1.414 -1.214 1.347) 2.300 0.704 ( 0.781 3.037 1.285) 3.389 0.731 ( 0.024 0.164 0.205) 0.263 0.813 ( -1.143 2.133 -0.457) 2.463 0.835 ( 0.023 0.721 -1.903) 2.035 0.885 ( 2.337 2.589 0.539) 3.530 0.926 ( 2.509 0.348 -2.308) 3.427 0.948 ( -2.089 3.376 0.116) 3.972 0.992 ( -0.119 1.160 -2.473) 2.734 1.045 ( 3.001 0.323 1.963) 3.601 1.074 ( -1.881 -4.383 0.759) 4.829 1.103 ( 2.605 1.160 2.094) 3.538 1.150 ( -2.774 -2.491 1.510) 4.023 1.195 ( -0.287 1.759 0.845) 1.973 1.225 ( 2.465 1.281 -1.041) 2.967 1.259 ( 0.075 0.600 -0.487) 0.776 1.292 ( 0.751 -1.653 -1.504) 2.358 1.309 ( -2.572 -0.078 -1.093) 2.796 1.327 ( -1.521 -1.248 -1.978) 2.790 1.411 ( 1.429 -0.141 0.474) 1.512 1.434 ( 0.979 -1.957 -0.455) 2.235 1.503 ( -2.003 0.235 1.990) 2.834 1.516 ( -0.544 -1.387 1.800) 2.336 1.551 ( -1.509 0.781 -0.084) 1.701 1.557 ( -1.817 -0.694 1.286) 2.332 1.639 ( 1.308 0.172 -1.305) 1.856 1.677 ( 1.425 -2.837 -1.489) 3.506 1.729 ( -1.673 1.251 0.567) 2.165 1.760 ( -0.413 -1.251 0.548) 1.427 1.839 ( -0.521 1.364 1.599) 2.165 1.865 ( 0.821 -0.950 0.982) 1.594 1.988 ( 1.174 1.189 2.250) 2.802 2.019 ( 0.758 -1.847 1.860) 2.729 2.120 ( 1.392 2.678 -0.842) 3.133 2.141 ( 0.152 0.505 -2.414) 2.471 2.190 ( -1.325 1.701 -0.726) 2.275 2.208 ( -2.637 -1.658 -1.766) 3.580 2.252 ( 1.697 -0.456 -2.440) 3.006 2.299 ( 1.304 -2.538 -3.713) 4.683 2.337 ( 0.584 1.116 -1.895) 2.275 2.361 ( 0.909 -1.180 -3.015) 3.363 2.376 ( -1.105 1.415 -0.024) 1.795 2.394 ( 0.545 0.614 -1.480) 1.692 2.513 ( -0.809 2.950 1.827) 3.563 2.542 ( 2.535 0.581 1.188) 2.860 2.587 ( -0.872 1.661 2.504) 3.129 2.594 ( -1.096 2.172 2.184) 3.270 2.639 ( -0.375 -0.947 1.414) 1.743 2.661 ( -0.151 -1.735 1.230) 2.132 2.712 ( 0.354 1.016 3.436) 3.600 2.742 ( 0.850 0.755 1.156) 1.621 2.758 ( -0.117 -0.687 2.323) 2.426 2.783 ( -0.621 -2.819 0.840) 3.007 2.847 ( -0.150 1.108 -3.363) 3.544 2.881 ( 0.343 0.386 -1.407) 1.499 2.902 ( -1.050 0.321 -1.136) 1.580 2.920 ( 0.621 2.124 -1.468) 2.656 2.941 ( -0.920 -1.805 0.800) 2.179 2.983 ( 0.653 -3.384 -0.668) 3.511 3.058 ( -0.561 2.060 0.267) 2.151 3.094 ( 0.027 -1.352 -0.831) 1.587 3.195 ( 0.608 1.776 2.677) 3.269 3.232 ( 0.644 -1.755 2.638) 3.234 3.275 ( -0.802 1.882 -0.223) 2.058 3.295 ( -0.229 -0.280 0.755) 0.837 3.307 ( 0.218 0.468 -0.866) 1.008 3.327 ( -0.597 -0.881 -1.629) 1.946 3.625 ( 0.450 2.280 -1.072) 2.560 3.644 ( 1.362 0.593 -1.236) 1.933 3.680 ( -1.084 0.578 0.582) 1.359 3.711 ( -1.276 -1.327 -0.843) 2.025 3.771 ( 0.380 1.010 0.557) 1.214 3.786 ( 0.929 -0.382 0.524) 1.133 3.805 ( -0.517 0.046 -0.155) 0.542 3.816 ( -1.213 -0.340 0.060) 1.262 3.850 ( 0.706 0.051 -1.527) 1.683 3.864 ( 1.553 -1.055 -1.845) 2.633 3.945 ( -0.010 -0.486 -0.132) 0.503 3.955 ( 0.825 -1.163 -1.008) 1.747 4.063 ( -0.480 0.688 2.798) 2.922 4.074 ( -0.975 -0.360 2.061) 2.308 4.136 ( -0.567 1.162 -0.872) 1.559 4.158 ( -0.468 -0.962 -1.057) 1.504 4.381 ( -0.710 0.489 1.076) 1.379 4.386 ( -0.647 0.007 0.892) 1.102 4.407 ( 0.690 0.491 0.250) 0.883 4.414 ( 1.182 -0.187 0.216) 1.217 4.488 ( 0.076 -0.625 0.110) 0.640 4.500 ( -0.272 -1.768 -0.096) 1.792 4.528 ( 0.174 -0.367 -0.968) 1.050 4.543 ( 0.333 -1.789 -1.015) 2.084 4.913 ( 0.041 0.689 0.456) 0.827 4.919 ( -0.271 0.135 0.209) 0.368 5.025 ( -0.218 0.474 -0.025) 0.522 5.027 ( 0.242 0.310 -0.105) 0.408 5.131 ( 0.160 0.132 0.176) 0.272 5.133 ( 0.068 -0.076 0.098) 0.142 5.265 ( 0.055 -0.219 -0.111) 0.252 5.272 ( -0.290 -0.854 -0.383) 0.980 5.505 ( -0.187 0.190 0.059) 0.273 5.509 ( 0.222 -0.176 -0.097) 0.299 5.650 ( -0.180 -0.318 0.020) 0.366 5.651 ( 0.166 -0.437 -0.041) 0.470 6.009 ( -0.022 0.413 -0.052) 0.417 6.010 ( -0.066 0.259 -0.070) 0.276 6.116 ( -0.009 0.103 0.096) 0.141 6.119 ( 0.057 -0.140 -0.002) 0.151 8.695 ( -0.013 -0.382 0.192) 0.427 8.700 ( -0.022 -0.913 -0.033) 0.913 8.797 ( -0.136 0.726 0.041) 0.740 8.801 ( 0.125 0.352 -0.119) 0.392 12.024 ( -0.077 1.731 0.158) 1.740 12.031 ( 0.096 1.001 -0.136) 1.015 12.189 ( -0.100 -0.223 0.248) 0.348 12.199 ( 0.023 -1.165 -0.165) 1.177 12.430 ( -0.101 -0.182 0.249) 0.324 12.441 ( 0.175 -1.278 -0.213) 1.308 12.547 ( -0.255 0.413 0.107) 0.497 12.552 ( 0.211 -0.106 -0.116) 0.263 12.857 ( -0.279 1.238 0.431) 1.340 12.866 ( 0.354 0.276 0.560) 0.718 12.887 ( -0.068 0.946 -0.849) 1.273 12.893 ( -0.249 0.387 -0.576) 0.738 13.707 ( 0.199 1.129 0.680) 1.333 13.725 ( 0.229 -0.678 -0.010) 0.716 13.880 ( -0.391 1.152 -0.988) 1.567 13.884 ( -0.899 0.883 -1.039) 1.633 14.108 ( 0.472 0.072 1.888) 1.947 14.134 ( 1.157 -2.486 0.928) 2.895 14.207 ( -0.435 -0.913 -0.622) 1.188 14.217 ( -0.209 -1.818 -0.736) 1.972 ======================= Grid point 50 (28/40) ======================= q-point: (-0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -2.317 3.118 0.696) 3.947 0.629 ( -1.807 3.314 -0.486) 3.806 0.650 ( -2.268 2.375 -0.627) 3.343 0.716 ( 0.679 -1.479 -0.893) 1.856 0.861 ( 0.235 0.732 0.898) 1.182 0.871 ( -0.077 -0.214 -0.353) 0.420 0.880 ( -1.603 3.506 0.781) 3.934 0.924 ( -0.612 -0.594 -0.632) 1.062 0.962 ( 1.836 2.801 -0.773) 3.437 0.992 ( 2.456 2.039 -0.280) 3.204 1.013 ( 0.292 -0.228 -0.941) 1.012 1.049 ( -0.992 -3.238 -0.377) 3.408 1.119 ( -1.996 0.471 -0.403) 2.090 1.146 ( -4.452 -1.284 -0.582) 4.670 1.202 ( 2.217 2.864 1.838) 4.061 1.235 ( 2.545 -0.442 1.675) 3.079 1.250 ( -1.460 -0.081 -1.453) 2.062 1.267 ( 0.188 -1.855 -1.254) 2.247 1.306 ( 0.564 2.925 0.531) 3.026 1.366 ( 3.039 -1.284 -0.613) 3.355 1.420 ( -0.386 -1.369 -0.532) 1.519 1.461 ( -0.151 -3.597 -0.971) 3.729 1.481 ( 0.150 3.198 0.901) 3.326 1.525 ( -1.263 -0.208 0.253) 1.305 1.566 ( 3.242 -0.751 1.901) 3.832 1.574 ( 1.698 -0.733 2.287) 2.942 1.688 ( 4.584 -0.565 -0.226) 4.624 1.696 ( 1.627 -1.054 -1.236) 2.299 1.729 ( 0.004 2.123 1.416) 2.552 1.766 ( 0.627 -0.711 1.410) 1.699 1.846 ( 0.066 0.831 1.075) 1.361 1.883 ( 0.655 -2.205 -0.054) 2.300 2.014 ( -1.400 0.731 -0.073) 1.582 2.027 ( 0.175 -0.333 1.579) 1.623 2.088 ( -1.999 0.144 -3.697) 4.205 2.102 ( -1.642 -0.383 -3.511) 3.894 2.151 ( -0.501 1.412 3.095) 3.439 2.197 ( -0.472 -0.790 0.892) 1.282 2.253 ( -0.231 -0.115 -1.712) 1.731 2.289 ( -1.170 -1.631 -2.159) 2.948 2.323 ( 0.913 -0.468 -2.632) 2.825 2.340 ( 0.547 -1.817 -2.713) 3.311 2.372 ( 0.711 2.299 -0.165) 2.413 2.395 ( 0.217 0.631 -0.704) 0.970 2.515 ( -0.140 2.608 1.393) 2.960 2.553 ( -1.864 -1.607 2.540) 3.537 2.570 ( -2.456 3.988 1.117) 4.815 2.634 ( 3.317 2.518 -0.582) 4.204 2.647 ( -0.685 -0.963 1.693) 2.064 2.672 ( 0.692 -0.318 -0.507) 0.915 2.729 ( -0.268 0.749 1.638) 1.821 2.743 ( -1.659 2.838 0.188) 3.293 2.778 ( -0.088 -3.031 0.478) 3.070 2.786 ( 0.087 -0.908 1.647) 1.883 2.841 ( 0.885 -0.988 0.211) 1.343 2.857 ( -0.610 -2.117 -1.682) 2.772 2.893 ( 0.991 0.992 -0.591) 1.522 2.923 ( 0.540 0.581 -1.182) 1.423 2.937 ( 0.446 0.517 0.837) 1.080 2.991 ( 0.031 -2.610 0.038) 2.610 3.061 ( 0.293 1.365 0.851) 1.635 3.087 ( 0.120 -1.098 -0.842) 1.389 3.216 ( -1.178 2.519 1.436) 3.130 3.243 ( -0.555 0.360 0.649) 0.927 3.273 ( 0.531 -0.233 0.142) 0.596 3.280 ( -0.695 -0.297 -0.437) 0.873 3.320 ( 1.352 -0.204 -0.119) 1.372 3.328 ( 1.039 -0.530 0.307) 1.206 3.609 ( -0.570 2.873 -1.614) 3.345 3.648 ( 0.035 -0.357 -2.468) 2.494 3.684 ( 0.652 -0.077 1.380) 1.528 3.699 ( 0.448 -1.350 0.964) 1.718 3.772 ( -0.308 0.231 -0.030) 0.386 3.782 ( -0.907 -0.674 0.311) 1.172 3.796 ( -0.308 1.198 0.193) 1.252 3.821 ( 0.600 -0.853 0.369) 1.106 3.864 ( 0.359 -0.258 -0.336) 0.556 3.877 ( 0.302 -1.389 -0.497) 1.506 3.919 ( -0.478 1.753 -1.885) 2.618 3.950 ( 0.657 -1.250 -2.585) 2.946 4.085 ( -0.177 0.704 2.985) 3.072 4.102 ( 1.097 -0.777 2.792) 3.099 4.142 ( 1.941 0.642 -0.499) 2.104 4.156 ( 1.200 -0.584 -0.666) 1.492 4.351 ( -3.119 0.314 0.835) 3.244 4.353 ( -3.084 0.024 0.367) 3.106 4.422 ( 0.350 0.687 -0.003) 0.772 4.430 ( 0.510 -0.180 -0.485) 0.726 4.504 ( 1.248 -0.491 0.426) 1.407 4.513 ( 0.435 -1.384 0.336) 1.490 4.530 ( 1.447 -0.616 -1.003) 1.865 4.545 ( 1.076 -2.019 -0.974) 2.486 4.871 ( -3.580 0.435 0.390) 3.628 4.876 ( -3.296 -0.023 -0.060) 3.297 5.030 ( 0.779 1.520 0.225) 1.723 5.053 ( 1.028 -0.743 0.302) 1.303 5.098 ( -2.129 1.089 -0.253) 2.405 5.116 ( -1.250 -0.537 -0.252) 1.383 5.294 ( 2.157 0.028 -0.076) 2.158 5.302 ( 2.338 -0.724 0.073) 2.449 5.491 ( -0.857 0.094 -0.063) 0.865 5.498 ( -1.114 -0.552 0.036) 1.244 5.657 ( 0.819 0.173 -0.020) 0.838 5.664 ( 0.713 -0.498 0.009) 0.869 6.006 ( -0.241 0.427 -0.038) 0.492 6.007 ( -0.144 0.336 0.057) 0.370 6.114 ( -0.230 0.047 0.081) 0.248 6.118 ( -0.147 -0.266 -0.071) 0.312 8.672 ( -1.673 -0.227 0.178) 1.698 8.677 ( -1.516 -0.741 -0.070) 1.689 8.818 ( 1.530 0.693 0.077) 1.681 8.825 ( 1.649 -0.018 -0.090) 1.652 11.980 ( -3.121 1.629 0.082) 3.522 11.991 ( -3.193 0.586 -0.083) 3.247 12.188 ( -0.167 0.076 0.286) 0.340 12.200 ( 0.075 -1.054 -0.163) 1.069 12.470 ( 3.056 0.045 0.136) 3.060 12.481 ( 3.098 -1.037 -0.035) 3.267 12.543 ( -0.189 0.575 -0.168) 0.628 12.552 ( -0.281 -0.360 0.067) 0.461 12.838 ( -1.255 1.444 0.267) 1.932 12.854 ( -0.946 -0.277 -0.063) 0.988 12.897 ( 0.940 1.246 -0.172) 1.571 12.905 ( 0.980 0.435 -0.037) 1.073 13.713 ( -0.205 0.561 0.416) 0.728 13.722 ( -0.333 -0.315 -0.473) 0.659 13.857 ( -0.760 1.779 -0.068) 1.935 13.871 ( -0.074 0.348 0.251) 0.435 14.121 ( -0.448 0.514 0.514) 0.854 14.155 ( 0.314 -2.813 -0.642) 2.903 14.205 ( 0.490 -0.894 0.204) 1.040 14.213 ( 0.396 -1.698 -0.268) 1.764 ======================= Grid point 63 (29/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 7.022 0.000 -7.888) 10.560 0.368 ( -7.022 0.000 7.888) 10.560 0.393 ( -0.110 0.000 -6.808) 6.809 0.393 ( 0.110 0.000 6.808) 6.809 0.708 ( -3.146 0.000 -10.759) 11.210 0.708 ( 3.146 0.000 10.759) 11.210 0.771 ( -6.961 0.000 -3.281) 7.696 0.771 ( 6.961 0.000 3.281) 7.696 0.815 ( -3.163 0.000 -0.287) 3.176 0.815 ( 3.163 0.000 0.287) 3.176 1.087 ( -6.510 0.000 -1.794) 6.752 1.087 ( 6.510 0.000 1.794) 6.752 1.174 ( 0.321 0.000 -1.685) 1.716 1.174 ( -0.321 0.000 1.685) 1.716 1.238 ( -0.037 0.000 -1.456) 1.456 1.238 ( 0.037 0.000 1.456) 1.456 1.269 ( -0.776 0.000 -3.096) 3.192 1.269 ( 0.776 0.000 3.096) 3.192 1.315 ( 1.318 0.000 -0.500) 1.410 1.315 ( -1.318 0.000 0.500) 1.410 1.469 ( 2.219 0.000 -1.986) 2.978 1.469 ( -2.219 0.000 1.986) 2.978 1.586 ( 1.099 0.000 -0.833) 1.379 1.586 ( -1.099 0.000 0.833) 1.379 1.642 ( -1.573 0.000 -0.335) 1.609 1.642 ( 1.573 0.000 0.335) 1.609 1.747 ( -1.991 0.000 -0.190) 2.000 1.747 ( 1.991 0.000 0.190) 2.000 1.755 ( 0.473 0.000 -1.813) 1.874 1.755 ( -0.473 0.000 1.813) 1.874 1.983 ( 2.934 0.000 -1.374) 3.240 1.983 ( -2.934 0.000 1.374) 3.240 2.039 ( 2.477 0.000 -2.121) 3.261 2.039 ( -2.477 0.000 2.121) 3.261 2.074 ( 3.211 0.000 -4.528) 5.551 2.074 ( -3.211 0.000 4.528) 5.551 2.126 ( -1.562 0.000 -1.493) 2.160 2.126 ( 1.562 0.000 1.493) 2.160 2.221 ( -1.790 0.000 -2.695) 3.235 2.221 ( 1.790 0.000 2.695) 3.235 2.292 ( 1.612 0.000 -2.978) 3.386 2.292 ( -1.612 0.000 2.978) 3.386 2.421 ( -0.232 0.000 -1.353) 1.373 2.421 ( 0.232 0.000 1.353) 1.373 2.463 ( 2.588 0.000 -0.970) 2.764 2.463 ( -2.588 0.000 0.970) 2.764 2.547 ( -1.692 0.000 0.536) 1.775 2.547 ( 1.692 0.000 -0.536) 1.775 2.610 ( -0.584 0.000 -0.164) 0.607 2.610 ( 0.584 0.000 0.164) 0.607 2.670 ( 0.402 0.000 -1.559) 1.610 2.670 ( -0.402 0.000 1.559) 1.610 2.703 ( -2.278 0.000 0.413) 2.315 2.703 ( 2.278 0.000 -0.413) 2.315 2.797 ( 3.189 0.000 -1.552) 3.546 2.797 ( -3.189 0.000 1.552) 3.546 2.879 ( 1.507 0.000 -2.679) 3.074 2.879 ( -1.507 0.000 2.679) 3.074 3.051 ( -2.574 0.000 -0.135) 2.578 3.051 ( 2.574 0.000 0.135) 2.578 3.149 ( -0.597 0.000 -0.035) 0.598 3.149 ( 0.597 0.000 0.035) 0.598 3.189 ( -0.291 0.000 -1.162) 1.198 3.189 ( 0.291 0.000 1.162) 1.198 3.278 ( -0.949 0.000 -0.132) 0.959 3.278 ( 0.949 0.000 0.132) 0.959 3.347 ( 0.030 0.000 -0.015) 0.033 3.347 ( -0.030 0.000 0.015) 0.033 3.550 ( 0.625 0.000 -2.362) 2.443 3.550 ( -0.625 0.000 2.362) 2.443 3.735 ( 2.267 0.000 -1.501) 2.719 3.735 ( -2.267 0.000 1.501) 2.719 3.772 ( -1.646 0.000 -0.313) 1.676 3.772 ( 1.646 0.000 0.313) 1.676 3.827 ( -2.799 0.000 -2.166) 3.539 3.827 ( 2.799 0.000 2.166) 3.539 3.941 ( 3.392 0.000 -2.219) 4.053 3.941 ( -3.392 0.000 2.219) 4.053 3.965 ( 0.143 0.000 -0.147) 0.205 3.965 ( -0.143 0.000 0.147) 0.205 4.118 ( -1.834 0.000 -0.030) 1.834 4.118 ( 1.834 0.000 0.030) 1.834 4.218 ( 1.341 0.000 -1.385) 1.928 4.218 ( -1.341 0.000 1.385) 1.928 4.291 ( 0.470 0.000 -1.384) 1.462 4.291 ( -0.470 0.000 1.384) 1.462 4.413 ( 1.088 0.000 -1.862) 2.157 4.413 ( -1.088 0.000 1.862) 2.157 4.585 ( -1.229 0.000 -1.515) 1.951 4.585 ( 1.229 0.000 1.515) 1.951 4.683 ( 0.853 0.000 -0.633) 1.062 4.683 ( -0.853 0.000 0.633) 1.062 4.801 ( -1.207 0.000 0.183) 1.221 4.801 ( 1.207 0.000 -0.183) 1.221 5.011 ( 2.512 0.000 -1.485) 2.918 5.011 ( -2.512 0.000 1.485) 2.918 5.081 ( -0.191 0.000 -0.514) 0.548 5.081 ( 0.191 0.000 0.514) 0.548 5.337 ( -0.782 0.000 -0.445) 0.900 5.337 ( 0.782 0.000 0.445) 0.900 5.520 ( -2.701 0.000 -0.356) 2.724 5.520 ( 2.701 0.000 0.356) 2.724 5.673 ( -0.708 0.000 0.082) 0.713 5.673 ( 0.708 0.000 -0.082) 0.713 5.978 ( -0.159 0.000 -0.019) 0.160 5.978 ( 0.159 0.000 0.019) 0.160 6.113 ( -0.061 0.000 -0.143) 0.155 6.113 ( 0.061 0.000 0.143) 0.155 8.715 ( 0.273 0.000 -0.828) 0.872 8.715 ( -0.273 0.000 0.828) 0.872 8.829 ( -0.035 0.000 -0.864) 0.864 8.829 ( 0.035 0.000 0.864) 0.864 11.861 ( -1.484 0.000 -1.083) 1.837 11.861 ( 1.484 0.000 1.083) 1.837 12.209 ( 0.518 0.000 -1.849) 1.920 12.209 ( -0.518 0.000 1.849) 1.920 12.462 ( 1.012 0.000 -0.662) 1.210 12.462 ( -1.012 0.000 0.662) 1.210 12.570 ( 2.847 0.000 -1.234) 3.103 12.570 ( -2.847 0.000 1.234) 3.103 12.739 ( 1.272 0.000 -1.254) 1.786 12.739 ( -1.272 0.000 1.254) 1.786 12.911 ( 0.341 0.000 -0.426) 0.546 12.911 ( -0.341 0.000 0.426) 0.546 13.720 ( -1.742 0.000 0.057) 1.743 13.720 ( 1.742 0.000 -0.057) 1.743 13.793 ( 2.554 0.000 -4.306) 5.006 13.793 ( -2.554 0.000 4.306) 5.006 14.279 ( -0.339 0.000 -4.183) 4.197 14.279 ( 0.339 0.000 4.183) 4.197 14.291 ( 1.873 0.000 -1.004) 2.125 14.291 ( -1.873 0.000 1.004) 2.125 ======================= Grid point 65 (30/40) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( -2.349 0.000 1.656) 2.875 0.444 ( -0.887 0.000 -4.771) 4.853 0.524 ( 6.810 0.000 -1.967) 7.089 0.524 ( -2.881 0.000 -1.720) 3.355 0.587 ( 3.791 0.000 2.734) 4.674 0.663 ( 10.397 0.000 -7.360) 12.738 0.721 ( -5.015 0.000 1.453) 5.221 0.746 ( -9.753 0.000 -0.297) 9.758 0.859 ( 2.530 0.000 -0.981) 2.713 0.933 ( 9.535 0.000 5.351) 10.934 1.067 ( 1.418 0.000 4.782) 4.988 1.101 ( -2.366 0.000 3.410) 4.151 1.132 ( 1.496 0.000 -1.330) 2.001 1.229 ( -0.288 0.000 -3.498) 3.510 1.254 ( 4.788 0.000 -1.626) 5.057 1.266 ( -0.629 0.000 -2.311) 2.395 1.295 ( 1.145 0.000 1.169) 1.636 1.340 ( 0.479 0.000 5.548) 5.569 1.344 ( 6.710 0.000 -0.898) 6.770 1.353 ( 2.571 0.000 -0.905) 2.725 1.443 ( -1.146 0.000 1.761) 2.101 1.487 ( 0.564 0.000 -1.720) 1.810 1.562 ( -1.725 0.000 0.878) 1.935 1.578 ( -1.522 0.000 -1.189) 1.932 1.601 ( -1.406 0.000 -0.270) 1.432 1.662 ( -1.971 0.000 -0.148) 1.977 1.686 ( -1.743 0.000 0.095) 1.746 1.735 ( -0.898 0.000 -1.347) 1.619 1.743 ( -1.996 0.000 1.945) 2.787 1.775 ( 1.041 0.000 -1.368) 1.720 1.886 ( -5.528 0.000 0.700) 5.572 1.925 ( -8.171 0.000 -1.277) 8.270 1.997 ( -0.435 0.000 2.045) 2.091 2.046 ( 0.013 0.000 -0.892) 0.892 2.100 ( 0.098 0.000 -0.174) 0.200 2.113 ( 1.035 0.000 4.739) 4.851 2.117 ( 2.778 0.000 -5.310) 5.993 2.145 ( -0.005 0.000 1.920) 1.920 2.230 ( -0.731 0.000 -1.315) 1.504 2.250 ( 5.211 0.000 -1.533) 5.431 2.319 ( 1.486 0.000 2.855) 3.218 2.333 ( 1.987 0.000 0.813) 2.147 2.387 ( -3.263 0.000 0.112) 3.265 2.407 ( 0.917 0.000 -2.194) 2.378 2.426 ( -1.837 0.000 0.908) 2.049 2.498 ( 1.376 0.000 -0.575) 1.491 2.522 ( -0.132 0.000 -1.803) 1.808 2.536 ( -2.294 0.000 -2.234) 3.202 2.586 ( -0.740 0.000 -0.085) 0.745 2.589 ( -1.076 0.000 -0.012) 1.076 2.679 ( 1.213 0.000 -0.626) 1.365 2.707 ( 2.173 0.000 0.298) 2.193 2.722 ( 1.546 0.000 2.563) 2.994 2.755 ( -0.946 0.000 2.053) 2.260 2.778 ( 1.915 0.000 2.563) 3.199 2.819 ( 0.242 0.000 -1.884) 1.900 2.887 ( 0.076 0.000 2.638) 2.639 2.901 ( 1.765 0.000 -1.470) 2.297 3.026 ( -0.064 0.000 0.846) 0.849 3.106 ( -1.792 0.000 1.011) 2.057 3.118 ( 2.133 0.000 -0.852) 2.297 3.120 ( -1.586 0.000 1.918) 2.488 3.190 ( -0.206 0.000 -2.721) 2.729 3.210 ( 0.279 0.000 -0.693) 0.747 3.258 ( -0.749 0.000 0.934) 1.197 3.287 ( 0.229 0.000 -0.958) 0.984 3.338 ( -0.682 0.000 0.579) 0.895 3.338 ( -0.107 0.000 -0.768) 0.775 3.529 ( -2.646 0.000 2.081) 3.366 3.533 ( -0.516 0.000 -1.614) 1.694 3.694 ( -2.188 0.000 1.706) 2.774 3.718 ( -1.631 0.000 -2.131) 2.684 3.758 ( 0.301 0.000 0.424) 0.520 3.784 ( 1.062 0.000 -1.809) 2.098 3.797 ( 0.335 0.000 -1.517) 1.554 3.875 ( -4.303 0.000 3.917) 5.818 3.911 ( 3.926 0.000 -1.069) 4.069 3.930 ( -1.230 0.000 -0.801) 1.468 3.956 ( -1.256 0.000 0.155) 1.266 3.996 ( 2.577 0.000 -2.174) 3.371 4.071 ( -2.958 0.000 1.813) 3.470 4.140 ( -0.047 0.000 2.181) 2.181 4.161 ( -4.003 0.000 0.295) 4.014 4.196 ( -0.323 0.000 -3.679) 3.693 4.333 ( 3.282 0.000 -1.339) 3.544 4.334 ( 2.625 0.000 0.831) 2.754 4.398 ( -1.768 0.000 2.001) 2.670 4.408 ( -0.185 0.000 -1.618) 1.629 4.560 ( -0.133 0.000 -0.752) 0.764 4.588 ( -1.881 0.000 1.214) 2.239 4.675 ( -0.577 0.000 0.861) 1.037 4.691 ( -0.284 0.000 -0.259) 0.385 4.829 ( 3.120 0.000 0.995) 3.274 4.861 ( 4.303 0.000 -0.513) 4.334 4.989 ( -0.899 0.000 0.794) 1.200 5.000 ( -2.385 0.000 -1.685) 2.921 5.093 ( 1.444 0.000 0.236) 1.463 5.102 ( 2.596 0.000 -0.950) 2.764 5.319 ( -0.475 0.000 -0.497) 0.687 5.343 ( -0.649 0.000 0.119) 0.660 5.491 ( -0.052 0.000 0.010) 0.053 5.551 ( -1.721 0.000 1.897) 2.561 5.682 ( 1.215 0.000 0.688) 1.396 5.690 ( 0.886 0.000 -0.145) 0.897 5.975 ( 0.021 0.000 -0.286) 0.287 5.977 ( -0.090 0.000 -0.291) 0.305 6.112 ( 0.039 0.000 0.180) 0.184 6.115 ( -0.020 0.000 0.308) 0.308 8.715 ( 1.167 0.000 -0.779) 1.403 8.717 ( 0.961 0.000 -0.367) 1.029 8.802 ( -1.982 0.000 -0.673) 2.093 8.814 ( -2.249 0.000 0.801) 2.387 11.888 ( 3.700 0.000 -0.963) 3.823 11.940 ( 1.997 0.000 3.413) 3.954 12.208 ( 0.741 0.000 -1.820) 1.965 12.214 ( -0.455 0.000 1.481) 1.549 12.454 ( 0.031 0.000 0.291) 0.293 12.483 ( 1.657 0.000 -0.575) 1.754 12.526 ( -2.722 0.000 2.148) 3.467 12.586 ( -0.800 0.000 -1.304) 1.530 12.730 ( 0.043 0.000 1.036) 1.037 12.749 ( 0.771 0.000 -0.908) 1.191 12.913 ( -0.050 0.000 0.646) 0.648 12.917 ( 0.424 0.000 -0.653) 0.779 13.691 ( -0.704 0.000 0.177) 0.726 13.742 ( 0.444 0.000 -2.206) 2.250 13.775 ( -0.779 0.000 2.682) 2.793 13.787 ( 1.035 0.000 -3.464) 3.616 14.248 ( 0.771 0.000 -4.008) 4.082 14.260 ( -2.344 0.000 2.733) 3.600 14.312 ( 0.015 0.000 2.453) 2.453 14.314 ( 1.243 0.000 -1.475) 1.929 ======================= Grid point 66 (31/40) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( -2.201 0.000 -11.433) 11.643 0.381 ( 2.201 0.000 11.433) 11.643 0.445 ( -6.294 0.000 0.228) 6.299 0.445 ( 6.294 0.000 -0.228) 6.299 0.621 ( 4.700 0.000 -4.266) 6.347 0.621 ( -4.700 0.000 4.266) 6.347 0.746 ( -4.721 0.000 1.328) 4.905 0.746 ( 4.721 0.000 -1.328) 4.905 1.058 ( -12.818 0.000 1.063) 12.862 1.058 ( 12.818 0.000 -1.063) 12.862 1.067 ( 0.396 0.000 -0.968) 1.046 1.067 ( -0.396 0.000 0.968) 1.045 1.164 ( -2.625 0.000 -1.938) 3.263 1.164 ( 2.625 0.000 1.938) 3.263 1.268 ( -3.160 0.000 0.937) 3.296 1.268 ( 3.160 0.000 -0.937) 3.296 1.371 ( 4.263 0.000 -4.360) 6.098 1.371 ( -4.263 0.000 4.360) 6.098 1.379 ( -3.516 0.000 -1.203) 3.716 1.379 ( 3.516 0.000 1.203) 3.716 1.449 ( 0.523 0.000 -1.532) 1.618 1.449 ( -0.523 0.000 1.532) 1.618 1.544 ( 0.048 0.000 -1.228) 1.229 1.544 ( -0.048 0.000 1.228) 1.229 1.591 ( 1.161 0.000 -0.954) 1.503 1.591 ( -1.161 0.000 0.954) 1.503 1.719 ( 0.441 0.000 -0.913) 1.014 1.719 ( -0.441 0.000 0.913) 1.014 1.745 ( -3.391 0.000 -1.437) 3.683 1.745 ( 3.391 0.000 1.437) 3.683 1.822 ( 0.632 0.000 -0.250) 0.679 1.822 ( -0.632 0.000 0.250) 0.679 2.019 ( -0.976 0.000 -1.916) 2.150 2.019 ( 0.976 0.000 1.916) 2.150 2.118 ( 0.239 0.000 -2.134) 2.147 2.118 ( -0.239 0.000 2.134) 2.147 2.148 ( 0.050 0.000 -2.005) 2.005 2.148 ( -0.050 0.000 2.005) 2.005 2.245 ( -2.767 0.000 -1.250) 3.036 2.245 ( 2.767 0.000 1.250) 3.036 2.358 ( 0.298 0.000 -1.452) 1.483 2.358 ( -0.298 0.000 1.452) 1.483 2.395 ( -1.225 0.000 -0.581) 1.355 2.395 ( 1.225 0.000 0.581) 1.355 2.443 ( -4.474 0.000 -1.270) 4.651 2.443 ( 4.474 0.000 1.270) 4.651 2.511 ( 0.022 0.000 -1.105) 1.105 2.511 ( -0.022 0.000 1.105) 1.105 2.580 ( 0.102 0.000 -0.168) 0.197 2.580 ( -0.102 0.000 0.168) 0.197 2.703 ( 1.576 0.000 -0.970) 1.851 2.703 ( -1.576 0.000 0.970) 1.851 2.782 ( -2.947 0.000 0.750) 3.041 2.782 ( 2.947 0.000 -0.750) 3.041 2.790 ( -0.497 0.000 -3.135) 3.174 2.790 ( 0.497 0.000 3.135) 3.174 2.908 ( -0.038 0.000 -1.397) 1.397 2.908 ( 0.038 0.000 1.397) 1.397 3.054 ( -1.915 0.000 -0.909) 2.120 3.054 ( 1.915 0.000 0.909) 2.120 3.139 ( -0.906 0.000 -4.315) 4.409 3.139 ( 0.906 0.000 4.315) 4.409 3.179 ( -2.010 0.000 -1.489) 2.501 3.179 ( 2.010 0.000 1.489) 2.501 3.270 ( -0.329 0.000 -2.147) 2.172 3.270 ( 0.329 0.000 2.147) 2.172 3.337 ( 0.498 0.000 -1.287) 1.380 3.337 ( -0.498 0.000 1.287) 1.380 3.515 ( 0.341 0.000 -1.888) 1.919 3.515 ( -0.341 0.000 1.888) 1.919 3.684 ( 0.271 0.000 -2.441) 2.456 3.684 ( -0.271 0.000 2.441) 2.456 3.777 ( -1.183 0.000 -0.556) 1.307 3.777 ( 1.183 0.000 0.556) 1.307 3.819 ( 4.128 0.000 -3.659) 5.516 3.819 ( -4.128 0.000 3.659) 5.516 3.922 ( -0.656 0.000 -0.393) 0.765 3.922 ( 0.656 0.000 0.393) 0.765 3.985 ( -2.867 0.000 0.205) 2.875 3.985 ( 2.867 0.000 -0.205) 2.875 4.082 ( -3.446 0.000 0.159) 3.450 4.082 ( 3.446 0.000 -0.159) 3.450 4.164 ( -0.085 0.000 -3.523) 3.524 4.164 ( 0.085 0.000 3.523) 3.524 4.372 ( 1.489 0.000 -1.530) 2.135 4.372 ( -1.489 0.000 1.530) 2.135 4.385 ( -0.693 0.000 -1.370) 1.536 4.385 ( 0.693 0.000 1.370) 1.536 4.564 ( 1.074 0.000 -0.869) 1.382 4.564 ( -1.074 0.000 0.869) 1.382 4.677 ( -0.234 0.000 -0.881) 0.911 4.677 ( 0.234 0.000 0.881) 0.911 4.908 ( -2.236 0.000 -1.844) 2.898 4.908 ( 2.236 0.000 1.844) 2.898 4.953 ( -2.008 0.000 0.400) 2.048 4.953 ( 2.008 0.000 -0.400) 2.048 5.126 ( -0.181 0.000 -0.649) 0.674 5.126 ( 0.181 0.000 0.649) 0.674 5.321 ( -1.003 0.000 -0.050) 1.004 5.321 ( 1.003 0.000 0.050) 1.004 5.512 ( 2.321 0.000 -0.854) 2.473 5.512 ( -2.321 0.000 0.854) 2.473 5.699 ( 0.102 0.000 -0.467) 0.478 5.699 ( -0.102 0.000 0.467) 0.478 5.974 ( 0.076 0.000 -0.053) 0.093 5.974 ( -0.076 0.000 0.053) 0.093 6.115 ( -0.118 0.000 0.036) 0.123 6.115 ( 0.118 0.000 -0.036) 0.123 8.748 ( -1.133 0.000 -0.215) 1.153 8.748 ( 1.133 0.000 0.215) 1.153 8.764 ( 2.120 0.000 -0.726) 2.241 8.764 ( -2.120 0.000 0.726) 2.241 11.947 ( 2.614 0.000 -1.570) 3.049 11.947 ( -2.614 0.000 1.570) 3.049 12.211 ( 0.842 0.000 -1.450) 1.677 12.211 ( -0.842 0.000 1.450) 1.677 12.473 ( -1.955 0.000 0.493) 2.016 12.473 ( 1.955 0.000 -0.493) 2.016 12.539 ( -2.331 0.000 -0.974) 2.526 12.539 ( 2.331 0.000 0.974) 2.526 12.747 ( -0.563 0.000 -0.534) 0.776 12.747 ( 0.563 0.000 0.534) 0.776 12.916 ( 0.218 0.000 -0.946) 0.971 12.916 ( -0.218 0.000 0.946) 0.971 13.708 ( -0.886 0.000 -2.761) 2.900 13.708 ( 0.886 0.000 2.761) 2.900 13.789 ( 0.630 0.000 -2.516) 2.593 13.789 ( -0.630 0.000 2.516) 2.593 14.244 ( 1.631 0.000 -3.414) 3.783 14.244 ( -1.631 0.000 3.414) 3.783 14.320 ( 0.753 0.000 -2.000) 2.137 14.320 ( -0.753 0.000 2.000) 2.137 ======================= Grid point 69 (32/40) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 1.559 3.296 -7.083) 7.966 0.397 ( -1.559 3.296 7.083) 7.966 0.499 ( -2.643 6.940 -7.481) 10.541 0.499 ( 2.643 6.940 7.481) 10.541 0.711 ( 1.907 1.013 -1.960) 2.916 0.711 ( -1.907 1.013 1.960) 2.916 0.815 ( -2.890 4.124 -0.177) 5.039 0.815 ( 2.890 4.124 0.177) 5.039 0.861 ( -3.122 4.118 -1.419) 5.359 0.861 ( 3.122 4.118 1.419) 5.359 1.073 ( -5.984 -0.877 -0.899) 6.114 1.073 ( 5.984 -0.877 0.899) 6.114 1.143 ( -1.037 -2.800 -0.831) 3.099 1.143 ( 1.037 -2.800 0.831) 3.099 1.231 ( 4.069 -1.580 -2.297) 4.932 1.231 ( -4.069 -1.580 2.297) 4.932 1.256 ( 0.218 -0.081 -1.871) 1.885 1.256 ( -0.218 -0.081 1.871) 1.885 1.337 ( 0.484 2.382 -3.805) 4.515 1.337 ( -0.484 2.382 3.805) 4.515 1.487 ( 1.504 -1.247 -1.441) 2.428 1.487 ( -1.504 -1.247 1.441) 2.428 1.562 ( 1.462 -0.036 -1.806) 2.324 1.562 ( -1.462 -0.036 1.806) 2.324 1.598 ( -1.002 -2.115 -0.906) 2.509 1.598 ( 1.002 -2.115 0.906) 2.509 1.711 ( 0.484 -2.370 -1.331) 2.760 1.711 ( -0.484 -2.370 1.331) 2.760 1.775 ( -0.780 0.591 -0.026) 0.979 1.775 ( 0.780 0.591 0.026) 0.979 1.969 ( -5.061 -1.482 1.408) 5.458 1.969 ( 5.061 -1.482 -1.408) 5.458 2.029 ( 1.020 -0.818 -3.394) 3.637 2.029 ( -1.020 -0.818 3.394) 3.637 2.108 ( -0.330 -1.652 -1.812) 2.474 2.108 ( 0.330 -1.652 1.812) 2.474 2.126 ( 3.017 3.615 -2.911) 5.535 2.126 ( -3.017 3.615 2.911) 5.535 2.230 ( -1.182 0.794 -2.023) 2.474 2.230 ( 1.182 0.794 2.023) 2.474 2.303 ( 1.564 0.257 -2.839) 3.251 2.303 ( -1.564 0.257 2.839) 3.251 2.391 ( 1.568 -0.921 -1.561) 2.397 2.391 ( -1.568 -0.921 1.561) 2.397 2.492 ( 0.753 1.563 -2.335) 2.908 2.492 ( -0.753 1.563 2.335) 2.908 2.586 ( -1.450 1.463 -3.845) 4.362 2.586 ( 1.450 1.463 3.845) 4.362 2.624 ( -2.505 0.055 -2.682) 3.670 2.624 ( 2.505 0.055 2.682) 3.670 2.681 ( 0.586 2.735 -3.936) 4.828 2.681 ( -0.586 2.735 3.936) 4.828 2.726 ( -1.527 2.465 -0.946) 3.050 2.726 ( 1.527 2.465 0.946) 3.050 2.802 ( 0.086 0.604 -1.653) 1.762 2.802 ( -0.086 0.604 1.653) 1.762 2.879 ( 1.776 0.149 -2.553) 3.114 2.879 ( -1.776 0.149 2.553) 3.114 3.048 ( -1.176 -0.225 -0.763) 1.420 3.048 ( 1.176 -0.225 0.763) 1.420 3.100 ( 1.709 -2.854 -0.757) 3.412 3.100 ( -1.709 -2.854 0.757) 3.412 3.222 ( 0.516 0.365 -1.703) 1.817 3.222 ( -0.516 0.365 1.703) 1.817 3.258 ( -0.473 -0.005 -1.839) 1.899 3.258 ( 0.473 -0.005 1.839) 1.899 3.356 ( -0.094 0.287 -0.632) 0.700 3.356 ( 0.094 0.287 0.632) 0.700 3.555 ( 0.253 0.398 -2.322) 2.369 3.555 ( -0.253 0.398 2.322) 2.369 3.736 ( -1.458 0.578 0.114) 1.573 3.736 ( 1.458 0.578 -0.114) 1.573 3.773 ( -1.408 -0.006 -0.785) 1.612 3.773 ( 1.408 -0.006 0.785) 1.612 3.818 ( -2.542 -0.731 -2.227) 3.458 3.818 ( 2.542 -0.731 2.227) 3.458 3.930 ( 1.460 -1.074 -2.767) 3.308 3.930 ( -1.460 -1.074 2.767) 3.308 3.945 ( 0.259 -1.902 -0.644) 2.025 3.945 ( -0.259 -1.902 0.644) 2.025 4.119 ( -0.977 0.095 -0.243) 1.011 4.119 ( 0.977 0.095 0.243) 1.011 4.210 ( 0.205 -0.541 -1.269) 1.395 4.210 ( -0.205 -0.541 1.269) 1.395 4.292 ( 0.659 0.110 -1.170) 1.348 4.292 ( -0.659 0.110 1.170) 1.348 4.413 ( 0.815 0.007 -1.632) 1.824 4.413 ( -0.815 0.007 1.632) 1.824 4.569 ( -0.769 -1.316 -0.847) 1.744 4.569 ( 0.769 -1.316 0.847) 1.744 4.653 ( 0.267 -2.503 -0.497) 2.566 4.653 ( -0.267 -2.503 0.497) 2.566 4.815 ( 0.535 0.947 -0.265) 1.120 4.815 ( -0.535 0.947 0.265) 1.120 5.010 ( -0.840 0.128 -0.105) 0.856 5.010 ( 0.840 0.128 0.105) 0.856 5.088 ( -0.562 0.479 -0.559) 0.926 5.088 ( 0.562 0.479 0.559) 0.926 5.336 ( -0.284 -0.161 -0.815) 0.878 5.336 ( 0.284 -0.161 0.815) 0.878 5.511 ( -1.334 -0.733 -0.164) 1.531 5.511 ( 1.334 -0.733 0.164) 1.531 5.672 ( -0.708 -0.104 0.047) 0.717 5.672 ( 0.708 -0.104 -0.047) 0.717 5.984 ( -0.163 0.556 -0.137) 0.595 5.984 ( 0.163 0.556 0.137) 0.595 6.112 ( -0.040 -0.009 -0.165) 0.170 6.112 ( 0.040 -0.009 0.165) 0.170 8.700 ( 0.101 -1.182 -0.714) 1.384 8.700 ( -0.101 -1.182 0.714) 1.384 8.828 ( -0.041 -0.029 -0.845) 0.846 8.828 ( 0.041 -0.029 0.845) 0.846 11.875 ( -0.891 1.420 -0.765) 1.843 11.875 ( 0.891 1.420 0.765) 1.843 12.210 ( 0.444 0.036 -1.644) 1.703 12.210 ( -0.444 0.036 1.644) 1.703 12.478 ( 1.049 1.400 -0.578) 1.843 12.478 ( -1.049 1.400 0.578) 1.843 12.566 ( 1.314 -0.515 -0.571) 1.522 12.566 ( -1.314 -0.515 0.571) 1.522 12.762 ( 1.028 2.135 -1.370) 2.737 12.762 ( -1.028 2.135 1.370) 2.737 12.903 ( 0.283 -0.669 -0.177) 0.747 12.903 ( -0.283 -0.669 0.177) 0.747 13.703 ( -1.107 -0.919 -0.693) 1.597 13.703 ( 1.107 -0.919 0.693) 1.597 13.815 ( -0.182 1.641 -3.039) 3.459 13.815 ( 0.182 1.641 3.039) 3.459 14.245 ( 0.473 -3.112 -3.971) 5.067 14.245 ( -0.473 -3.112 3.971) 5.067 14.281 ( -0.638 -1.007 -0.267) 1.222 14.281 ( 0.638 -1.007 0.267) 1.222 ======================= Grid point 71 (33/40) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.485 9.498 0.251) 9.513 0.513 ( 7.996 1.572 -2.354) 8.483 0.529 ( 4.922 -0.170 -4.745) 6.839 0.573 ( -6.634 2.357 0.894) 7.097 0.602 ( 1.629 9.833 2.653) 10.314 0.716 ( 5.535 4.214 0.575) 6.981 0.768 ( -3.918 4.910 0.508) 6.302 0.816 ( -6.801 3.836 -2.115) 8.090 0.884 ( -0.784 2.602 -2.505) 3.696 0.939 ( 7.622 0.196 3.228) 8.280 1.020 ( 1.535 -2.334 2.962) 4.072 1.066 ( 0.226 -2.649 1.087) 2.872 1.141 ( 0.187 0.666 1.120) 1.316 1.202 ( 2.121 -2.292 -1.232) 3.357 1.237 ( 2.315 -3.168 1.495) 4.199 1.268 ( 1.456 -0.881 1.611) 2.344 1.278 ( 0.434 -0.790 -1.712) 1.935 1.309 ( 2.432 0.244 -1.100) 2.680 1.359 ( 2.844 -0.190 0.316) 2.868 1.383 ( 3.985 2.404 -1.483) 4.884 1.457 ( -1.897 0.578 2.006) 2.821 1.490 ( -0.690 -4.085 -0.029) 4.143 1.514 ( -2.279 -3.143 -0.885) 3.982 1.555 ( -2.169 0.788 -0.983) 2.508 1.599 ( 0.563 1.075 0.099) 1.218 1.638 ( 2.624 -1.710 -0.938) 3.270 1.682 ( -3.155 0.510 0.358) 3.216 1.706 ( -1.515 -2.429 1.998) 3.491 1.747 ( -3.425 -0.605 -1.380) 3.742 1.773 ( 0.293 -0.678 -0.392) 0.836 1.865 ( -3.737 -1.282 1.181) 4.124 1.927 ( -6.905 -0.195 -1.457) 7.060 2.016 ( -0.930 0.024 1.253) 1.561 2.047 ( 2.415 -1.454 -0.951) 2.975 2.070 ( -1.375 0.786 -0.340) 1.620 2.110 ( -0.598 -1.532 0.068) 1.646 2.124 ( 1.010 1.388 0.690) 1.850 2.167 ( 0.903 1.501 0.215) 1.765 2.225 ( 1.550 1.096 -0.244) 1.914 2.276 ( 2.779 1.791 -1.200) 3.517 2.305 ( 0.707 0.209 1.461) 1.636 2.351 ( 0.840 -0.337 -0.352) 0.971 2.387 ( 0.761 -1.652 1.943) 2.661 2.410 ( -0.046 1.414 1.518) 2.075 2.450 ( -2.246 1.442 -1.629) 3.127 2.471 ( -0.598 -1.526 -0.584) 1.740 2.529 ( -1.101 -0.402 -3.438) 3.633 2.571 ( -1.597 2.625 -3.222) 4.452 2.613 ( -0.014 2.537 1.610) 3.005 2.657 ( -0.539 5.329 0.701) 5.402 2.681 ( -0.464 1.487 -0.871) 1.785 2.722 ( -1.273 0.646 2.405) 2.797 2.728 ( 2.225 0.743 0.013) 2.346 2.745 ( 3.044 0.145 2.932) 4.229 2.798 ( -0.592 -1.026 0.455) 1.269 2.822 ( 0.544 2.484 0.043) 2.543 2.883 ( 0.549 -0.547 2.239) 2.369 2.907 ( 1.940 0.514 -1.456) 2.480 3.028 ( -0.093 0.257 0.933) 0.972 3.069 ( -1.661 -2.358 1.188) 3.120 3.098 ( 1.991 -1.631 -0.450) 2.613 3.127 ( 1.268 -1.836 -0.227) 2.243 3.182 ( -2.327 1.043 -1.273) 2.850 3.199 ( -0.765 -0.600 -2.028) 2.249 3.261 ( 0.378 -0.589 1.001) 1.221 3.290 ( 0.967 0.909 0.814) 1.557 3.336 ( -1.096 0.299 -0.749) 1.361 3.350 ( -0.866 0.091 0.238) 0.903 3.532 ( -0.446 0.963 -1.161) 1.573 3.559 ( -1.224 1.543 1.503) 2.477 3.693 ( -1.541 0.564 1.053) 1.950 3.724 ( -1.856 0.290 -1.591) 2.462 3.755 ( -0.310 -0.238 -0.282) 0.482 3.786 ( 1.526 0.406 -1.581) 2.235 3.800 ( 0.517 0.129 -0.776) 0.941 3.854 ( -4.100 -1.812 2.928) 5.354 3.904 ( 2.521 -0.673 -0.542) 2.665 3.922 ( 0.346 -0.828 -0.502) 1.028 3.938 ( -1.216 -1.694 0.207) 2.096 3.984 ( 2.553 -1.219 -1.691) 3.296 4.078 ( -2.679 0.640 1.492) 3.132 4.133 ( -0.281 -0.627 1.587) 1.729 4.155 ( -3.325 -0.415 -0.103) 3.352 4.188 ( -0.923 -0.669 -3.071) 3.276 4.333 ( 3.085 0.181 0.507) 3.132 4.342 ( 3.049 0.585 -0.657) 3.174 4.401 ( -1.483 0.257 1.693) 2.265 4.406 ( -0.378 -0.044 -1.113) 1.176 4.554 ( 0.004 -0.607 -0.419) 0.737 4.573 ( -0.993 -1.406 0.630) 1.833 4.643 ( -0.816 -3.112 0.842) 3.325 4.651 ( -0.365 -2.817 -0.414) 2.871 4.837 ( 2.539 0.937 0.709) 2.798 4.873 ( 4.147 0.438 -0.555) 4.206 4.973 ( -1.482 0.287 -0.017) 1.509 5.039 ( -1.347 1.786 -0.456) 2.283 5.086 ( 2.548 -0.436 -0.135) 2.588 5.111 ( 1.594 0.508 -0.296) 1.699 5.312 ( -1.005 -0.577 -0.257) 1.188 5.338 ( -0.942 -0.520 0.015) 1.076 5.492 ( 0.005 0.022 0.064) 0.068 5.534 ( -0.667 -1.251 0.985) 1.727 5.670 ( 0.652 -0.742 0.058) 0.989 5.687 ( 0.566 -0.423 0.103) 0.714 5.980 ( 0.006 0.535 -0.279) 0.603 5.985 ( -0.053 0.635 -0.274) 0.694 6.114 ( 0.156 0.128 0.189) 0.276 6.116 ( 0.068 0.074 0.332) 0.347 8.708 ( 1.573 -0.654 -0.542) 1.788 8.711 ( 1.381 -0.551 -0.167) 1.497 8.800 ( -2.041 0.014 -0.621) 2.133 8.812 ( -2.267 -0.067 0.763) 2.392 11.903 ( 3.462 1.486 -0.774) 3.847 11.936 ( 2.529 0.211 1.905) 3.173 12.210 ( 0.695 0.087 -1.447) 1.608 12.215 ( -0.280 0.054 1.133) 1.168 12.465 ( -0.439 0.883 0.190) 1.004 12.498 ( 1.553 1.287 -0.528) 2.084 12.517 ( -3.070 -0.779 1.679) 3.584 12.580 ( -0.829 -0.730 -0.882) 1.414 12.755 ( -0.211 2.419 1.031) 2.638 12.769 ( 0.655 1.872 -1.148) 2.292 12.901 ( -0.044 -0.973 0.344) 1.033 12.908 ( 0.166 -0.771 -0.382) 0.877 13.688 ( -0.140 -0.035 0.880) 0.892 13.737 ( 0.843 -1.537 0.046) 1.754 13.768 ( -0.016 2.235 -2.089) 3.059 13.830 ( -0.407 1.917 -0.706) 2.083 14.223 ( 0.316 -2.344 -2.095) 3.160 14.242 ( -1.587 -1.926 1.706) 3.023 14.287 ( 0.458 -2.002 0.886) 2.237 14.297 ( 0.643 -1.649 -0.354) 1.805 ======================= Grid point 72 (34/40) ======================= q-point: ( 0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -0.265 6.546 -8.024) 10.359 0.475 ( 0.265 6.546 8.024) 10.359 0.532 ( -5.296 7.169 -1.821) 9.097 0.532 ( 5.296 7.169 1.821) 9.097 0.670 ( -2.562 4.786 -0.062) 5.429 0.670 ( 2.562 4.786 0.062) 5.429 0.771 ( 1.962 2.538 -1.752) 3.656 0.771 ( -1.962 2.538 1.752) 3.656 0.958 ( -6.898 -4.869 0.179) 8.446 0.958 ( 6.898 -4.869 -0.179) 8.446 1.093 ( 2.412 -1.213 -1.890) 3.296 1.093 ( -2.412 -1.213 1.890) 3.296 1.186 ( -0.019 2.241 -0.229) 2.252 1.186 ( 0.019 2.241 0.229) 2.252 1.254 ( 0.326 -1.572 -1.086) 1.939 1.254 ( -0.326 -1.572 1.086) 1.939 1.340 ( -2.300 -2.160 -2.625) 4.104 1.340 ( 2.300 -2.160 2.625) 4.104 1.392 ( -4.052 -1.016 -1.068) 4.311 1.392 ( 4.052 -1.016 1.068) 4.311 1.466 ( -1.039 0.807 -2.412) 2.747 1.466 ( 1.039 0.807 2.412) 2.747 1.487 ( 0.237 -2.536 -1.905) 3.180 1.487 ( -0.237 -2.536 1.905) 3.180 1.608 ( 1.176 0.906 -0.501) 1.567 1.608 ( -1.176 0.906 0.501) 1.567 1.699 ( 0.670 -1.148 -1.627) 2.101 1.699 ( -0.670 -1.148 1.627) 2.101 1.726 ( -0.400 -2.162 -1.233) 2.521 1.726 ( 0.400 -2.162 1.233) 2.521 1.843 ( 0.832 1.539 -1.243) 2.146 1.843 ( -0.832 1.539 1.243) 2.146 2.028 ( -1.067 0.349 -1.582) 1.940 2.028 ( 1.067 0.349 1.582) 1.940 2.090 ( -0.168 -1.462 -0.906) 1.728 2.090 ( 0.168 -1.462 0.906) 1.728 2.160 ( -1.609 1.058 -0.252) 1.942 2.160 ( 1.609 1.058 0.252) 1.942 2.268 ( -1.990 1.510 -1.989) 3.193 2.268 ( 1.990 1.510 1.989) 3.193 2.336 ( 0.956 -0.151 -1.252) 1.582 2.336 ( -0.956 -0.151 1.252) 1.582 2.415 ( 1.104 0.336 -1.649) 2.013 2.415 ( -1.104 0.336 1.649) 2.013 2.448 ( -2.732 -1.413 -2.348) 3.870 2.448 ( 2.732 -1.413 2.348) 3.870 2.513 ( -1.611 1.685 -1.290) 2.665 2.513 ( 1.611 1.685 1.290) 2.665 2.634 ( -0.045 4.563 -2.236) 5.081 2.634 ( 0.045 4.563 2.236) 5.081 2.697 ( 0.399 0.309 -0.630) 0.807 2.697 ( -0.399 0.309 0.630) 0.807 2.772 ( -0.496 -0.861 -1.193) 1.552 2.772 ( 0.496 -0.861 1.193) 1.552 2.809 ( -1.488 1.411 -0.795) 2.200 2.809 ( 1.488 1.411 0.795) 2.200 2.913 ( -0.070 0.179 -1.991) 2.000 2.913 ( 0.070 0.179 1.991) 2.000 3.047 ( -0.822 -1.151 -0.410) 1.472 3.047 ( 0.822 -1.151 0.410) 1.472 3.123 ( -0.552 -1.436 -1.882) 2.431 3.123 ( 0.552 -1.436 1.882) 2.431 3.168 ( -0.585 -0.098 -2.668) 2.733 3.168 ( 0.585 -0.098 2.668) 2.733 3.284 ( -0.552 0.944 -1.872) 2.168 3.284 ( 0.552 0.944 1.872) 2.168 3.332 ( -0.138 -0.436 -0.755) 0.883 3.332 ( 0.138 -0.436 0.755) 0.883 3.537 ( 1.130 1.948 -2.006) 3.016 3.537 ( -1.130 1.948 2.006) 3.016 3.691 ( 0.028 0.619 -2.001) 2.094 3.691 ( -0.028 0.619 2.001) 2.094 3.773 ( -0.627 -0.393 -1.193) 1.404 3.773 ( 0.627 -0.393 1.193) 1.404 3.812 ( 2.516 -0.478 -3.098) 4.019 3.812 ( -2.516 -0.478 3.098) 4.019 3.910 ( -0.524 -1.224 -0.542) 1.438 3.910 ( 0.524 -1.224 0.542) 1.438 3.982 ( -2.504 -0.452 0.037) 2.545 3.982 ( 2.504 -0.452 -0.037) 2.545 4.083 ( -2.464 0.128 -0.687) 2.562 4.083 ( 2.464 0.128 0.687) 2.562 4.153 ( -0.018 -0.951 -3.407) 3.538 4.153 ( 0.018 -0.951 3.407) 3.538 4.379 ( 1.002 0.531 -1.368) 1.777 4.379 ( -1.002 0.531 1.368) 1.777 4.386 ( -0.323 0.211 -1.124) 1.188 4.386 ( 0.323 0.211 1.124) 1.188 4.558 ( 0.716 -0.698 -0.529) 1.131 4.558 ( -0.716 -0.698 0.529) 1.131 4.640 ( -0.041 -3.187 -0.732) 3.270 4.640 ( 0.041 -3.187 0.732) 3.270 4.897 ( -1.957 -0.151 -0.976) 2.192 4.897 ( 1.957 -0.151 0.976) 2.192 4.983 ( -3.198 1.805 0.055) 3.673 4.983 ( 3.198 1.805 -0.055) 3.673 5.128 ( -0.254 0.196 -0.445) 0.549 5.128 ( 0.254 0.196 0.445) 0.549 5.310 ( -1.068 -1.010 -0.176) 1.480 5.310 ( 1.068 -1.010 0.176) 1.480 5.510 ( 0.984 -0.187 -0.444) 1.095 5.510 ( -0.984 -0.187 0.444) 1.095 5.687 ( -0.356 -1.035 -0.177) 1.109 5.687 ( 0.356 -1.035 0.177) 1.109 5.981 ( -0.103 0.623 -0.123) 0.643 5.981 ( 0.103 0.623 0.123) 0.643 6.117 ( 0.055 0.177 -0.103) 0.212 6.117 ( -0.055 0.177 0.103) 0.212 8.747 ( -1.690 -0.896 -0.455) 1.966 8.747 ( 1.690 -0.896 0.455) 1.966 8.761 ( -2.411 0.559 0.455) 2.516 8.761 ( 2.411 0.559 -0.455) 2.516 11.956 ( 1.662 0.995 -1.233) 2.296 11.956 ( -1.662 0.995 1.233) 2.296 12.214 ( 0.705 0.133 -1.272) 1.460 12.214 ( -0.705 0.133 1.272) 1.460 12.474 ( 1.678 -0.167 -0.833) 1.881 12.474 ( -1.678 -0.167 0.833) 1.881 12.537 ( -2.209 0.011 -0.444) 2.254 12.537 ( 2.209 0.011 0.444) 2.254 12.766 ( -0.253 1.974 -0.775) 2.136 12.766 ( 0.253 1.974 0.775) 2.136 12.904 ( 0.128 -1.029 -0.774) 1.294 12.904 ( -0.128 -1.029 0.774) 1.294 13.710 ( -0.800 0.138 -2.582) 2.707 13.710 ( 0.800 0.138 2.582) 2.707 13.801 ( -0.927 1.254 -1.721) 2.322 13.801 ( 0.927 1.254 1.721) 2.322 14.226 ( 1.431 -1.796 -3.229) 3.962 14.226 ( -1.431 -1.796 3.229) 3.962 14.298 ( 0.498 -2.036 -1.719) 2.711 14.298 ( -0.498 -2.036 1.719) 2.711 ======================= Grid point 75 (35/40) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -1.199 5.812 -3.473) 6.876 0.492 ( 1.199 5.812 3.473) 6.876 0.611 ( -5.109 4.386 -5.072) 8.430 0.611 ( 5.109 4.386 5.072) 8.430 0.733 ( -5.040 0.693 -1.187) 5.224 0.733 ( 5.040 0.693 1.187) 5.224 0.896 ( -3.312 2.668 0.107) 4.254 0.896 ( 3.312 2.668 -0.107) 4.254 0.955 ( -0.331 4.407 0.009) 4.420 0.955 ( 0.331 4.407 -0.009) 4.420 1.067 ( -3.260 -0.154 -1.513) 3.597 1.067 ( 3.260 -0.154 1.513) 3.597 1.106 ( 4.599 -0.342 -1.907) 4.990 1.106 ( -4.599 -0.342 1.907) 4.990 1.182 ( -2.105 -2.559 0.392) 3.337 1.182 ( 2.105 -2.559 -0.392) 3.336 1.260 ( -1.173 0.730 -2.875) 3.189 1.260 ( 1.173 0.730 2.875) 3.189 1.402 ( 0.735 1.622 -2.472) 3.047 1.402 ( -0.735 1.622 2.472) 3.047 1.431 ( -1.575 -0.414 -1.286) 2.075 1.431 ( 1.575 -0.414 1.286) 2.075 1.517 ( 2.300 -2.993 -1.045) 3.916 1.517 ( -2.300 -2.993 1.045) 3.916 1.647 ( -1.279 1.496 -1.991) 2.799 1.647 ( 1.279 1.496 1.991) 2.799 1.665 ( 1.349 -0.161 -2.801) 3.113 1.665 ( -1.349 -0.161 2.801) 3.113 1.785 ( 0.153 0.770 -0.856) 1.162 1.785 ( -0.153 0.770 0.856) 1.162 1.924 ( -3.905 -2.638 0.244) 4.719 1.924 ( 3.905 -2.638 -0.244) 4.719 1.998 ( -1.206 -2.549 -0.635) 2.890 1.998 ( 1.206 -2.549 0.635) 2.890 2.080 ( 0.577 -0.517 -1.492) 1.681 2.080 ( -0.577 -0.517 1.492) 1.681 2.178 ( -2.972 1.328 -1.443) 3.560 2.178 ( 2.972 1.328 1.443) 3.560 2.239 ( -0.693 -0.311 -0.584) 0.959 2.239 ( 0.693 -0.311 0.584) 0.959 2.312 ( 0.639 1.060 -1.343) 1.826 2.312 ( -0.639 1.060 1.343) 1.826 2.388 ( -1.070 0.327 -1.446) 1.828 2.388 ( 1.070 0.327 1.446) 1.828 2.527 ( -0.179 1.792 -2.306) 2.926 2.527 ( 0.179 1.792 2.306) 2.926 2.573 ( -3.988 -1.607 -6.778) 8.026 2.573 ( 3.988 -1.607 6.778) 8.026 2.631 ( 0.112 0.778 -1.604) 1.786 2.631 ( -0.112 0.778 1.604) 1.786 2.733 ( 1.151 1.797 -3.969) 4.507 2.733 ( -1.151 1.797 3.969) 4.507 2.764 ( 1.443 0.122 -3.259) 3.566 2.764 ( -1.443 0.122 3.259) 3.566 2.849 ( -1.380 3.806 -1.513) 4.322 2.849 ( 1.380 3.806 1.513) 4.322 2.885 ( 2.048 0.325 -2.025) 2.898 2.885 ( -2.048 0.325 2.025) 2.898 3.037 ( -0.775 -2.447 -0.353) 2.591 3.037 ( 0.775 -2.447 0.353) 2.591 3.059 ( -1.032 0.331 -0.015) 1.084 3.059 ( 1.032 0.331 0.015) 1.084 3.198 ( -1.076 -1.134 -1.652) 2.274 3.198 ( 1.076 -1.134 1.652) 2.274 3.289 ( -1.166 1.520 -1.456) 2.406 3.289 ( 1.166 1.520 1.456) 2.406 3.351 ( 0.277 -0.635 -0.629) 0.936 3.351 ( -0.277 -0.635 0.629) 0.936 3.567 ( 0.040 0.916 -2.057) 2.252 3.567 ( -0.040 0.916 2.057) 2.252 3.760 ( 0.986 -0.296 -1.187) 1.571 3.760 ( -0.986 -0.296 1.187) 1.571 3.764 ( 0.253 0.567 -0.510) 0.804 3.764 ( -0.253 0.567 0.510) 0.804 3.808 ( -2.611 0.155 -1.547) 3.039 3.808 ( 2.611 0.155 1.547) 3.039 3.898 ( 0.688 -2.193 -0.987) 2.501 3.898 ( -0.688 -2.193 0.987) 2.501 3.905 ( 1.279 -1.460 -2.684) 3.313 3.905 ( -1.279 -1.460 2.684) 3.313 4.122 ( 0.413 0.260 -1.008) 1.120 4.122 ( -0.413 0.260 1.008) 1.120 4.204 ( -0.313 0.012 -0.682) 0.751 4.204 ( 0.313 0.012 0.682) 0.751 4.294 ( 0.311 0.076 -0.518) 0.609 4.294 ( -0.311 0.076 0.518) 0.609 4.415 ( 0.431 0.242 -0.890) 1.018 4.415 ( -0.431 0.242 0.890) 1.018 4.539 ( -0.616 -1.640 -0.001) 1.752 4.539 ( 0.616 -1.640 0.001) 1.752 4.599 ( -0.904 -2.564 -0.261) 2.731 4.599 ( 0.904 -2.564 0.261) 2.731 4.829 ( 0.746 0.330 -0.588) 1.006 4.829 ( -0.746 0.330 0.588) 1.006 5.024 ( -1.132 1.275 -0.359) 1.743 5.024 ( 1.132 1.275 0.359) 1.743 5.093 ( -0.315 -0.063 -0.814) 0.875 5.093 ( 0.315 -0.063 0.814) 0.875 5.331 ( -0.333 -0.286 -0.613) 0.754 5.331 ( 0.333 -0.286 0.613) 0.754 5.495 ( -0.426 -0.811 0.121) 0.924 5.495 ( 0.426 -0.811 -0.121) 0.924 5.670 ( -0.616 -0.051 0.012) 0.618 5.670 ( 0.616 -0.051 -0.012) 0.618 5.997 ( -0.147 0.616 -0.196) 0.663 5.997 ( 0.147 0.616 0.196) 0.663 6.112 ( 0.045 0.020 -0.212) 0.218 6.112 ( -0.045 0.020 0.212) 0.218 8.675 ( 0.170 -1.167 -0.543) 1.298 8.675 ( -0.170 -1.167 0.543) 1.298 8.832 ( -0.019 0.385 -0.566) 0.685 8.832 ( 0.019 0.385 0.566) 0.685 11.913 ( -0.403 2.131 -0.384) 2.203 11.913 ( 0.403 2.131 0.384) 2.203 12.206 ( 0.331 -0.509 -1.063) 1.224 12.206 ( -0.331 -0.509 1.063) 1.224 12.505 ( -0.617 1.065 -0.009) 1.231 12.505 ( 0.617 1.065 0.009) 1.231 12.551 ( -0.706 -0.825 -0.029) 1.086 12.551 ( 0.706 -0.825 0.029) 1.086 12.809 ( 0.366 2.080 -1.321) 2.491 12.809 ( -0.366 2.080 1.321) 2.491 12.897 ( -0.301 0.417 -0.309) 0.601 12.897 ( 0.301 0.417 0.309) 0.601 13.697 ( 0.017 0.241 -0.683) 0.724 13.697 ( -0.017 0.241 0.683) 0.724 13.851 ( -0.659 1.924 -1.913) 2.792 13.851 ( 0.659 1.924 1.913) 2.792 14.171 ( 0.507 -3.835 -2.911) 4.842 14.171 ( -0.507 -3.835 2.911) 4.842 14.253 ( -0.114 -1.641 -0.562) 1.738 14.253 ( 0.114 -1.641 0.562) 1.738 ======================= Grid point 77 (36/40) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 6.382 4.367 -3.610) 8.534 0.556 ( 3.208 5.964 2.809) 7.332 0.575 ( 3.547 2.911 -0.846) 4.666 0.630 ( -3.229 2.461 2.166) 4.601 0.785 ( 1.967 5.110 3.358) 6.423 0.807 ( 3.843 4.196 0.674) 5.730 0.856 ( -0.419 2.887 -0.455) 2.953 0.886 ( -3.795 4.226 0.327) 5.689 0.926 ( -4.437 0.575 0.324) 4.486 0.942 ( -2.685 2.797 -2.801) 4.783 1.003 ( -2.176 -2.310 0.627) 3.235 1.042 ( 4.886 1.432 0.831) 5.159 1.163 ( 2.634 -0.279 0.374) 2.675 1.165 ( 2.579 -0.712 1.780) 3.214 1.187 ( 2.629 -1.205 1.499) 3.257 1.219 ( 0.985 -2.635 -0.206) 2.821 1.247 ( 1.002 -1.965 -1.132) 2.479 1.299 ( 0.405 0.594 -0.288) 0.774 1.358 ( -3.117 -2.592 -1.388) 4.285 1.399 ( -1.068 -1.971 -1.137) 2.513 1.432 ( 1.615 0.937 0.236) 1.882 1.464 ( -1.415 -0.994 -0.536) 1.811 1.478 ( 1.997 2.294 0.746) 3.132 1.532 ( -0.400 -3.112 -0.304) 3.153 1.608 ( -1.732 -0.198 -0.398) 1.788 1.650 ( 0.705 -0.981 -2.526) 2.799 1.678 ( -0.437 -1.599 1.628) 2.324 1.682 ( -2.424 0.986 1.665) 3.102 1.719 ( -4.478 0.386 -1.719) 4.812 1.776 ( -1.702 1.033 -0.458) 2.043 1.851 ( -0.094 -0.123 1.063) 1.074 1.905 ( -4.592 -1.776 -0.754) 4.981 1.989 ( 0.629 -1.387 1.873) 2.413 2.037 ( 1.460 0.441 1.453) 2.107 2.072 ( -0.312 -1.715 -0.473) 1.807 2.091 ( 1.179 -0.467 -1.357) 1.857 2.156 ( 1.252 2.128 -0.629) 2.548 2.201 ( -0.220 1.591 -0.462) 1.671 2.249 ( 1.642 -0.161 0.235) 1.667 2.289 ( 1.303 -0.228 2.312) 2.664 2.318 ( 1.074 -1.582 0.132) 1.917 2.336 ( -0.191 1.637 -1.280) 2.086 2.358 ( 0.470 -0.840 -0.192) 0.981 2.406 ( -0.348 -2.384 -0.846) 2.553 2.461 ( -2.189 2.339 -0.205) 3.210 2.489 ( -1.687 2.744 -0.671) 3.290 2.550 ( 0.450 2.305 0.022) 2.349 2.621 ( -0.696 1.469 -1.696) 2.349 2.644 ( 1.106 0.232 0.736) 1.349 2.691 ( 0.292 0.747 1.885) 2.048 2.715 ( 2.415 -0.275 -2.062) 3.188 2.749 ( -0.646 1.198 1.290) 1.875 2.756 ( 0.702 0.419 2.310) 2.451 2.778 ( 0.116 -0.501 1.302) 1.400 2.804 ( -1.309 5.954 0.013) 6.096 2.857 ( -1.653 -0.326 0.733) 1.838 2.878 ( 0.391 1.085 0.208) 1.172 2.912 ( 1.707 -0.244 -1.808) 2.498 3.012 ( -1.628 -3.040 1.029) 3.599 3.037 ( -0.625 -0.179 -1.549) 1.680 3.070 ( 0.820 -2.473 1.717) 3.120 3.081 ( 1.348 -0.156 -0.976) 1.671 3.176 ( 0.004 0.286 -0.470) 0.550 3.240 ( 1.448 -0.624 0.439) 1.636 3.245 ( -1.489 2.564 -0.356) 2.986 3.308 ( 0.156 0.249 0.603) 0.670 3.333 ( -1.225 -0.923 -0.364) 1.576 3.342 ( -0.967 -0.287 -0.148) 1.019 3.563 ( 1.083 1.838 -1.674) 2.712 3.587 ( -0.030 1.341 2.105) 2.495 3.716 ( -1.900 0.352 -0.124) 1.936 3.730 ( -1.533 0.738 -0.839) 1.897 3.750 ( -0.542 0.169 -0.560) 0.798 3.788 ( 0.588 -1.152 0.573) 1.415 3.799 ( 1.207 0.527 -0.868) 1.577 3.832 ( -3.309 0.176 0.381) 3.335 3.881 ( -0.146 -1.492 0.564) 1.602 3.893 ( -0.865 -2.473 -0.205) 2.628 3.904 ( 3.138 -0.839 0.076) 3.249 3.953 ( 2.449 -1.694 -0.599) 3.037 4.094 ( -2.101 0.931 1.003) 2.508 4.121 ( -0.498 -0.372 0.574) 0.846 4.150 ( -2.734 0.064 -0.487) 2.778 4.173 ( -1.811 -0.736 -2.215) 2.955 4.341 ( 3.343 0.613 0.756) 3.481 4.354 ( 3.357 0.513 -0.472) 3.429 4.408 ( -1.062 0.429 1.299) 1.732 4.410 ( -0.483 0.375 -0.351) 0.705 4.530 ( -0.389 -1.852 0.503) 1.958 4.541 ( -0.389 -1.347 -0.584) 1.519 4.576 ( -0.624 -3.088 0.363) 3.172 4.591 ( -1.369 -3.203 -0.202) 3.489 4.859 ( 2.587 1.017 0.581) 2.840 4.876 ( 3.655 0.062 -0.580) 3.701 4.997 ( -0.849 1.714 0.041) 1.913 5.062 ( -1.980 0.444 -0.108) 2.032 5.081 ( 3.462 0.148 -0.144) 3.468 5.117 ( 1.367 0.039 0.022) 1.367 5.300 ( -1.825 -0.523 -0.103) 1.902 5.323 ( -1.648 -0.889 -0.090) 1.875 5.491 ( 0.438 -0.130 0.065) 0.461 5.512 ( 0.444 -0.846 0.174) 0.971 5.659 ( -0.238 -0.353 -0.037) 0.427 5.676 ( -0.169 -0.629 0.028) 0.652 5.994 ( 0.069 0.738 -0.212) 0.771 5.999 ( 0.031 0.686 -0.190) 0.712 6.116 ( 0.270 0.040 0.053) 0.278 6.117 ( 0.151 -0.022 0.330) 0.364 8.690 ( 1.552 -1.038 0.059) 1.868 8.694 ( 1.813 -1.057 -0.250) 2.114 8.808 ( -1.816 0.660 -0.424) 1.978 8.815 ( -1.984 0.395 0.489) 2.082 11.942 ( 3.084 2.151 -0.236) 3.768 11.959 ( 2.872 1.790 0.451) 3.414 12.205 ( 0.248 -0.586 -0.320) 0.712 12.211 ( 0.153 -0.508 0.145) 0.550 12.476 ( -1.596 0.057 -0.163) 1.605 12.496 ( -3.239 -1.043 0.908) 3.522 12.526 ( 0.831 1.109 -0.301) 1.418 12.563 ( -0.506 -0.669 -0.234) 0.871 12.810 ( 0.582 2.428 -0.276) 2.512 12.818 ( 0.427 2.733 0.188) 2.772 12.885 ( -0.461 -0.243 -0.136) 0.538 12.897 ( -0.443 0.027 -0.149) 0.468 13.695 ( 0.142 0.656 1.284) 1.448 13.719 ( 0.904 -0.349 -0.216) 0.993 13.821 ( -0.008 2.778 -1.723) 3.269 13.863 ( -0.400 1.477 -0.556) 1.628 14.164 ( 0.508 -3.093 -0.515) 3.176 14.186 ( -0.374 -3.342 1.981) 3.904 14.245 ( -0.169 -2.057 -0.258) 2.080 14.256 ( -0.023 -2.198 -0.316) 2.221 ======================= Grid point 78 (37/40) ======================= q-point: ( 0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 1.555 4.454 -4.248) 6.348 0.582 ( -1.555 4.454 4.248) 6.348 0.671 ( -1.768 5.352 -2.800) 6.293 0.671 ( 1.768 5.352 2.800) 6.293 0.764 ( -0.498 2.822 -1.107) 3.072 0.764 ( 0.498 2.822 1.107) 3.072 0.853 ( -1.183 5.691 -1.887) 6.111 0.853 ( 1.183 5.691 1.887) 6.111 0.902 ( -2.629 -0.576 -0.924) 2.846 0.902 ( 2.629 -0.576 0.924) 2.846 1.066 ( -4.019 -0.239 -1.136) 4.183 1.066 ( 4.019 -0.239 1.136) 4.183 1.209 ( 0.997 -2.679 -2.197) 3.605 1.209 ( -0.997 -2.679 2.197) 3.605 1.226 ( 0.800 0.362 -2.012) 2.195 1.226 ( -0.800 0.362 2.012) 2.195 1.288 ( -0.628 -3.440 -3.109) 4.679 1.288 ( 0.628 -3.440 3.109) 4.679 1.321 ( -5.406 -2.458 -0.586) 5.967 1.321 ( 5.406 -2.458 0.586) 5.967 1.458 ( 0.265 -1.158 -2.338) 2.623 1.458 ( -0.265 -1.158 2.338) 2.623 1.506 ( 0.509 2.028 -0.491) 2.148 1.506 ( -0.509 2.028 0.491) 2.148 1.590 ( -0.650 -2.384 -1.701) 3.000 1.590 ( 0.650 -2.384 1.701) 3.000 1.671 ( 2.057 -1.984 -2.642) 3.892 1.671 ( -2.057 -1.984 2.642) 3.892 1.718 ( -0.530 1.924 -2.089) 2.890 1.718 ( 0.530 1.924 2.089) 2.890 1.862 ( 0.852 0.351 -1.766) 1.992 1.862 ( -0.852 0.351 1.766) 1.992 2.029 ( -0.822 0.596 -3.221) 3.377 2.029 ( 0.822 0.596 3.221) 3.377 2.089 ( -0.060 0.438 -1.632) 1.691 2.089 ( 0.060 0.438 1.632) 1.691 2.181 ( 0.027 0.673 -1.994) 2.105 2.181 ( -0.027 0.673 1.994) 2.105 2.292 ( -1.194 -0.839 -2.031) 2.501 2.292 ( 1.194 -0.839 2.031) 2.501 2.320 ( -0.357 -0.288 -0.477) 0.662 2.320 ( 0.357 -0.288 0.477) 0.662 2.383 ( -0.424 -2.380 -1.120) 2.664 2.383 ( 0.424 -2.380 1.120) 2.664 2.460 ( 1.186 3.547 -3.039) 4.819 2.460 ( -1.186 3.547 3.039) 4.819 2.576 ( -1.512 3.480 -1.524) 4.089 2.576 ( 1.512 3.480 1.524) 4.089 2.675 ( 0.015 -0.089 -1.183) 1.186 2.675 ( -0.015 -0.089 1.183) 1.186 2.742 ( 0.269 0.057 -2.716) 2.730 2.742 ( -0.269 0.057 2.716) 2.730 2.772 ( 0.090 3.166 -2.006) 3.749 2.772 ( -0.090 3.166 2.006) 3.749 2.832 ( -1.073 1.210 -1.431) 2.159 2.832 ( 1.073 1.210 1.431) 2.159 2.899 ( -0.384 -1.872 -3.355) 3.861 2.899 ( 0.384 -1.872 3.355) 3.861 3.009 ( -0.080 -2.239 -2.087) 3.062 3.009 ( 0.080 -2.239 2.087) 3.062 3.088 ( 0.538 -1.511 -2.110) 2.650 3.088 ( -0.538 -1.511 2.110) 2.650 3.197 ( -1.103 2.520 -1.556) 3.161 3.197 ( 1.103 2.520 1.556) 3.161 3.293 ( -1.482 -0.341 -1.625) 2.225 3.293 ( 1.482 -0.341 1.625) 2.225 3.321 ( -0.226 -0.579 -0.270) 0.677 3.321 ( 0.226 -0.579 0.270) 0.677 3.582 ( 1.795 2.339 -1.710) 3.408 3.582 ( -1.795 2.339 1.710) 3.408 3.702 ( 0.223 0.128 -1.189) 1.217 3.702 ( -0.223 0.128 1.189) 1.217 3.768 ( 0.609 0.221 -1.727) 1.844 3.768 ( -0.609 0.221 1.727) 1.844 3.808 ( 0.223 0.108 -0.816) 0.853 3.808 ( -0.223 0.108 0.816) 0.853 3.874 ( 0.094 -2.111 -0.763) 2.246 3.874 ( -0.094 -2.111 0.763) 2.246 3.966 ( -1.508 -1.036 0.006) 1.829 3.966 ( 1.508 -1.036 -0.006) 1.829 4.091 ( -1.195 0.669 -1.565) 2.079 4.091 ( 1.195 0.669 1.565) 2.079 4.133 ( 0.239 -0.769 -3.105) 3.208 4.133 ( -0.239 -0.769 3.105) 3.208 4.390 ( -0.397 0.564 -0.701) 0.983 4.390 ( 0.397 0.564 0.701) 0.983 4.396 ( 0.577 0.700 -0.945) 1.310 4.396 ( -0.577 0.700 0.945) 1.310 4.531 ( -0.079 -1.938 -0.652) 2.046 4.531 ( 0.079 -1.938 0.652) 2.046 4.573 ( 0.284 -3.150 -1.150) 3.366 4.573 ( -0.284 -3.150 1.150) 3.366 4.906 ( -0.973 0.788 -0.501) 1.349 4.906 ( 0.973 0.788 0.501) 1.349 5.011 ( -2.589 1.023 0.045) 2.785 5.011 ( 2.589 1.023 -0.045) 2.785 5.132 ( -0.553 0.122 -0.144) 0.584 5.132 ( 0.553 0.122 0.144) 0.584 5.286 ( -0.854 -1.270 -0.371) 1.575 5.286 ( 0.854 -1.270 0.371) 1.575 5.507 ( -0.141 -0.058 -0.108) 0.187 5.507 ( 0.141 -0.058 0.108) 0.187 5.665 ( -0.777 -0.994 0.083) 1.264 5.665 ( 0.777 -0.994 -0.083) 1.264 5.996 ( -0.137 0.803 -0.145) 0.827 5.996 ( 0.137 0.803 0.145) 0.827 6.120 ( 0.086 0.002 -0.167) 0.188 6.120 ( -0.086 0.002 0.167) 0.188 8.720 ( -0.184 -1.438 -0.443) 1.516 8.720 ( 0.184 -1.438 0.443) 1.516 8.780 ( 0.666 1.115 -0.313) 1.336 8.780 ( -0.666 1.115 0.313) 1.336 11.988 ( 0.360 2.114 -0.651) 2.242 11.988 ( -0.360 2.114 0.651) 2.242 12.210 ( 0.326 -0.603 -0.825) 1.072 12.210 ( -0.326 -0.603 0.825) 1.072 12.458 ( 0.753 -1.290 -0.942) 1.766 12.458 ( -0.753 -1.290 0.942) 1.766 12.543 ( -0.493 0.454 -0.062) 0.673 12.543 ( 0.493 0.454 0.062) 0.673 12.822 ( 0.194 3.116 -0.758) 3.212 12.822 ( -0.194 3.116 0.758) 3.212 12.884 ( -0.228 -0.742 -0.473) 0.909 12.884 ( 0.228 -0.742 0.473) 0.909 13.714 ( -0.351 0.289 -1.738) 1.797 13.714 ( 0.351 0.289 1.738) 1.797 13.836 ( -1.391 2.004 -0.618) 2.516 13.836 ( 1.391 2.004 0.618) 2.516 14.179 ( 0.882 -2.534 -2.392) 3.595 14.179 ( -0.882 -2.534 2.392) 3.595 14.248 ( 0.039 -2.688 -1.131) 2.917 14.248 ( -0.039 -2.688 1.131) 2.917 ======================= Grid point 81 (38/40) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -0.825 3.278 -0.861) 3.488 0.595 ( 0.825 3.278 0.861) 3.488 0.675 ( -1.989 1.801 -1.951) 3.318 0.675 ( 1.989 1.801 1.951) 3.318 0.737 ( -2.969 -0.082 -0.069) 2.971 0.737 ( 2.969 -0.082 0.069) 2.971 0.930 ( -0.757 0.823 -0.347) 1.171 0.930 ( 0.757 0.823 0.347) 1.171 1.013 ( 0.377 2.116 -1.293) 2.508 1.013 ( -0.377 2.116 1.293) 2.508 1.061 ( -1.451 -1.885 -1.579) 2.855 1.061 ( 1.451 -1.885 1.579) 2.855 1.091 ( -2.527 0.269 -0.767) 2.654 1.091 ( 2.527 0.269 0.767) 2.654 1.160 ( 0.334 -0.088 -0.505) 0.611 1.160 ( -0.334 -0.088 0.505) 0.612 1.291 ( -0.752 1.296 -1.334) 2.006 1.291 ( 0.752 1.296 1.334) 2.006 1.383 ( -0.824 0.569 -0.170) 1.016 1.383 ( 0.824 0.569 0.170) 1.016 1.441 ( -0.842 -3.656 -0.553) 3.792 1.441 ( 0.842 -3.656 0.553) 3.792 1.497 ( -0.695 2.020 -0.281) 2.155 1.497 ( 0.695 2.020 0.281) 2.155 1.626 ( -0.336 -0.480 -0.226) 0.628 1.626 ( 0.336 -0.480 0.226) 0.628 1.700 ( -0.923 0.788 -1.146) 1.670 1.700 ( 0.923 0.788 1.146) 1.670 1.811 ( -0.093 1.315 -1.267) 1.829 1.811 ( 0.093 1.315 1.267) 1.829 1.879 ( -1.838 -1.500 -0.076) 2.374 1.879 ( 1.838 -1.500 0.076) 2.374 1.952 ( -0.949 -1.329 -0.381) 1.677 1.952 ( 0.949 -1.329 0.381) 1.677 2.069 ( 0.175 -0.851 -1.308) 1.570 2.069 ( -0.175 -0.851 1.308) 1.570 2.194 ( -1.639 0.704 -1.131) 2.112 2.194 ( 1.639 0.704 1.131) 2.112 2.238 ( 0.114 0.314 -1.464) 1.501 2.238 ( -0.114 0.314 1.464) 1.501 2.314 ( -0.112 -0.968 -0.569) 1.129 2.314 ( 0.112 -0.968 0.569) 1.129 2.407 ( -0.035 1.200 -1.260) 1.741 2.407 ( 0.035 1.200 1.260) 1.741 2.541 ( 0.121 -0.590 -3.043) 3.102 2.541 ( -0.121 -0.590 3.043) 3.102 2.563 ( -0.392 0.785 -0.417) 0.971 2.563 ( 0.392 0.785 0.417) 0.971 2.651 ( -0.596 0.907 -0.858) 1.383 2.651 ( 0.596 0.907 0.858) 1.383 2.738 ( 0.472 -0.458 -1.366) 1.516 2.738 ( -0.472 -0.458 1.366) 1.516 2.774 ( 0.821 0.400 -1.717) 1.945 2.774 ( -0.821 0.400 1.717) 1.945 2.888 ( 0.383 0.945 -0.182) 1.036 2.888 ( -0.383 0.945 0.182) 1.036 2.906 ( 0.036 0.608 -1.075) 1.235 2.906 ( -0.036 0.608 1.075) 1.235 2.982 ( -0.496 -2.005 -0.425) 2.109 2.982 ( 0.496 -2.005 0.425) 2.109 3.077 ( -0.408 0.633 -0.035) 0.754 3.077 ( 0.408 0.633 0.035) 0.754 3.193 ( -0.273 0.385 -0.774) 0.907 3.193 ( 0.273 0.385 0.774) 0.907 3.295 ( -0.090 -0.591 -0.242) 0.645 3.295 ( 0.090 -0.591 0.242) 0.645 3.348 ( -0.387 0.303 -0.056) 0.495 3.348 ( 0.387 0.303 0.056) 0.495 3.589 ( -0.019 0.880 -0.955) 1.299 3.589 ( 0.019 0.880 0.955) 1.299 3.728 ( 0.474 -1.362 -0.742) 1.622 3.728 ( -0.474 -1.362 0.742) 1.622 3.783 ( 0.166 0.399 -0.604) 0.743 3.783 ( -0.166 0.399 0.604) 0.743 3.823 ( -0.926 0.717 -1.172) 1.656 3.823 ( 0.926 0.717 1.172) 1.656 3.868 ( -0.532 -0.398 -0.261) 0.714 3.868 ( 0.532 -0.398 0.261) 0.714 3.880 ( 0.224 -1.059 -2.599) 2.816 3.880 ( -0.224 -1.059 2.599) 2.816 4.130 ( 0.257 0.378 -0.589) 0.746 4.130 ( -0.257 0.378 0.589) 0.746 4.207 ( 0.020 0.211 -0.256) 0.332 4.207 ( -0.020 0.211 0.256) 0.332 4.295 ( -0.318 -0.023 -0.016) 0.320 4.295 ( 0.318 -0.023 0.016) 0.320 4.421 ( 0.137 0.203 -0.282) 0.373 4.421 ( -0.137 0.203 0.282) 0.373 4.507 ( -0.295 -1.220 -0.103) 1.259 4.507 ( 0.295 -1.220 0.103) 1.259 4.562 ( -0.460 -0.929 -0.187) 1.053 4.562 ( 0.460 -0.929 0.187) 1.053 4.831 ( 0.162 -0.010 -0.239) 0.289 4.831 ( -0.162 -0.010 0.239) 0.289 5.055 ( -0.246 1.567 -0.743) 1.751 5.055 ( 0.246 1.567 0.743) 1.751 5.084 ( -0.098 -0.875 -0.894) 1.254 5.084 ( 0.098 -0.875 0.894) 1.254 5.327 ( -0.225 -0.108 -0.193) 0.315 5.327 ( 0.225 -0.108 0.193) 0.315 5.482 ( -0.247 -0.371 0.027) 0.447 5.482 ( 0.247 -0.371 -0.027) 0.447 5.670 ( -0.255 0.004 0.002) 0.255 5.670 ( 0.255 0.004 -0.002) 0.255 6.006 ( -0.064 0.246 -0.094) 0.271 6.006 ( 0.064 0.246 0.094) 0.271 6.113 ( 0.039 0.002 -0.105) 0.112 6.113 ( -0.039 0.002 0.105) 0.112 8.657 ( 0.072 -0.519 -0.184) 0.555 8.657 ( -0.072 -0.519 0.184) 0.555 8.840 ( 0.001 0.291 -0.193) 0.349 8.840 ( -0.001 0.291 0.193) 0.349 11.948 ( -0.181 1.063 -0.102) 1.083 11.948 ( 0.181 1.063 0.102) 1.083 12.194 ( 0.124 -0.445 -0.359) 0.585 12.194 ( -0.124 -0.445 0.359) 0.585 12.520 ( -1.155 0.520 -0.141) 1.275 12.520 ( 1.155 0.520 0.141) 1.275 12.536 ( -1.329 -0.686 -0.032) 1.496 12.536 ( 1.329 -0.686 0.032) 1.496 12.835 ( 0.000 0.542 -0.483) 0.726 12.835 ( -0.000 0.542 0.483) 0.726 12.916 ( -0.173 0.873 -0.158) 0.904 12.916 ( 0.173 0.873 0.158) 0.904 13.705 ( 0.155 0.344 -0.329) 0.501 13.705 ( -0.155 0.344 0.329) 0.501 13.885 ( -0.241 1.175 -0.763) 1.422 13.885 ( 0.241 1.175 0.763) 1.422 14.108 ( 0.158 -1.982 -1.127) 2.285 14.108 ( -0.158 -1.982 1.127) 2.285 14.225 ( 0.013 -0.884 -0.275) 0.926 14.225 ( -0.013 -0.884 0.275) 0.926 ======================= Grid point 83 (39/40) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 4.062 2.325 0.298) 4.690 0.628 ( 1.856 0.953 -0.039) 2.086 0.654 ( 0.995 3.263 -1.178) 3.609 0.669 ( -0.020 1.739 3.235) 3.673 0.831 ( 4.748 0.906 2.339) 5.370 0.842 ( 4.237 -0.099 2.517) 4.929 0.919 ( 0.941 2.455 -2.446) 3.591 0.932 ( -1.839 0.777 -1.065) 2.263 0.958 ( -5.223 1.230 0.235) 5.371 0.981 ( -3.114 0.559 0.797) 3.262 1.001 ( -2.174 1.853 0.355) 2.879 1.041 ( 1.235 -1.553 -0.540) 2.056 1.107 ( 1.775 -1.628 0.606) 2.484 1.140 ( 2.945 -2.237 1.573) 4.019 1.190 ( 0.786 0.833 1.218) 1.672 1.201 ( 2.931 -0.164 1.490) 3.293 1.269 ( -1.458 2.550 -2.397) 3.792 1.310 ( -1.411 -0.494 -1.874) 2.397 1.334 ( -1.635 1.614 -1.806) 2.922 1.366 ( -2.636 -0.717 -0.764) 2.837 1.406 ( -0.537 -2.321 0.441) 2.423 1.435 ( -1.542 -3.648 1.465) 4.223 1.501 ( 1.465 1.591 -0.489) 2.218 1.523 ( 1.505 0.532 0.269) 1.619 1.608 ( -1.907 0.368 -2.024) 2.806 1.624 ( -0.964 -1.014 -2.659) 3.004 1.653 ( -2.769 -0.084 2.534) 3.755 1.669 ( -4.923 -1.247 1.911) 5.426 1.768 ( -1.039 2.133 -1.736) 2.940 1.788 ( -2.529 -0.080 -0.620) 2.605 1.857 ( 0.159 0.711 0.222) 0.762 1.876 ( -1.537 -1.075 0.556) 1.957 1.980 ( 2.254 0.580 2.509) 3.422 2.010 ( 2.595 -2.165 2.676) 4.310 2.065 ( 1.232 0.354 -0.384) 1.338 2.077 ( 2.670 -0.945 -1.295) 3.114 2.204 ( -0.099 2.466 -1.507) 2.891 2.218 ( 0.123 1.022 -1.279) 1.642 2.237 ( -0.373 -0.570 -1.115) 1.307 2.259 ( 0.842 -2.358 0.541) 2.561 2.297 ( 0.253 -0.403 0.470) 0.669 2.314 ( 0.460 -2.348 -0.728) 2.501 2.384 ( -0.788 1.866 -1.347) 2.432 2.397 ( -0.731 0.352 -0.749) 1.105 2.520 ( 0.037 3.056 0.705) 3.136 2.545 ( 0.073 1.510 2.322) 2.771 2.594 ( 2.192 1.618 -0.129) 2.727 2.627 ( 1.077 -1.605 2.607) 3.245 2.634 ( -0.244 1.172 -0.538) 1.312 2.681 ( 1.075 -2.480 0.089) 2.704 2.721 ( -0.054 1.937 0.953) 2.160 2.757 ( 0.289 -1.331 1.332) 1.905 2.772 ( 0.031 0.833 -0.913) 1.237 2.776 ( 0.738 0.321 0.847) 1.168 2.849 ( -2.336 0.891 -0.410) 2.533 2.878 ( -0.900 -0.056 -1.077) 1.404 2.898 ( -0.345 0.645 -1.024) 1.258 2.912 ( 0.292 0.969 -0.625) 1.189 2.954 ( -1.250 -1.666 -0.665) 2.186 2.984 ( -0.805 -3.005 0.383) 3.134 3.073 ( -0.164 0.999 0.359) 1.074 3.084 ( 0.237 -0.068 -0.685) 0.728 3.202 ( 1.097 1.834 1.710) 2.737 3.227 ( 1.794 -0.579 1.789) 2.599 3.283 ( -0.581 0.421 -1.159) 1.363 3.295 ( 0.150 -1.064 -0.573) 1.217 3.321 ( -1.920 0.631 -0.120) 2.025 3.338 ( -1.165 -0.506 -0.538) 1.379 3.598 ( 1.412 1.456 -0.585) 2.110 3.610 ( 0.982 0.510 1.091) 1.555 3.708 ( -1.231 -0.250 -0.551) 1.372 3.720 ( -0.988 -1.048 -1.430) 2.029 3.771 ( -0.024 0.499 0.161) 0.525 3.777 ( 0.435 -0.113 0.640) 0.782 3.812 ( -0.092 1.261 -1.258) 1.784 3.835 ( -1.903 -0.452 -0.697) 2.076 3.854 ( -0.836 -1.062 0.349) 1.396 3.855 ( -1.130 -0.914 1.095) 1.820 3.899 ( 2.991 0.529 0.418) 3.066 3.920 ( 2.171 -1.427 0.374) 2.625 4.112 ( -1.604 0.689 0.816) 1.927 4.119 ( -1.009 -0.026 0.396) 1.084 4.157 ( -2.352 0.406 -0.985) 2.582 4.162 ( -2.116 -0.280 -1.842) 2.819 4.354 ( 3.667 0.539 0.375) 3.726 4.360 ( 3.655 -0.005 0.005) 3.655 4.415 ( -0.696 0.269 0.692) 1.018 4.417 ( -0.504 0.177 0.509) 0.737 4.504 ( -0.703 -0.350 0.598) 0.987 4.517 ( 0.332 -1.181 -0.050) 1.228 4.527 ( -1.508 -1.342 -0.154) 2.025 4.535 ( -2.026 -1.923 -0.703) 2.880 4.874 ( 3.370 0.421 0.262) 3.406 4.877 ( 3.609 0.012 -0.236) 3.617 5.032 ( -1.101 1.611 0.048) 1.952 5.056 ( -1.544 -0.795 -0.018) 1.737 5.094 ( 2.459 0.928 0.057) 2.629 5.111 ( 1.680 -0.613 0.128) 1.793 5.295 ( -2.350 0.140 -0.149) 2.359 5.305 ( -2.268 -0.781 -0.181) 2.406 5.490 ( 0.971 0.189 0.007) 0.989 5.499 ( 0.998 -0.572 0.016) 1.150 5.657 ( -0.794 0.178 -0.015) 0.814 5.664 ( -0.738 -0.511 -0.005) 0.897 6.006 ( 0.158 0.424 -0.080) 0.459 6.009 ( 0.141 0.208 -0.063) 0.259 6.115 ( 0.216 -0.033 0.024) 0.220 6.116 ( 0.198 -0.045 0.063) 0.213 8.674 ( 1.536 -0.432 0.076) 1.598 8.676 ( 1.629 -0.614 -0.056) 1.741 8.821 ( -1.564 0.482 -0.170) 1.645 8.823 ( -1.636 0.237 0.136) 1.659 11.981 ( 3.124 1.466 -0.019) 3.451 11.989 ( 3.186 0.769 0.042) 3.278 12.193 ( -0.048 -0.347 0.006) 0.350 12.197 ( 0.083 -0.686 -0.048) 0.692 12.473 ( -2.857 -0.112 -0.174) 2.865 12.478 ( -3.482 -0.629 0.274) 3.549 12.542 ( 0.586 0.562 -0.087) 0.817 12.552 ( 0.097 -0.519 0.042) 0.530 12.843 ( 1.104 0.889 -0.267) 1.442 12.850 ( 1.085 0.292 0.405) 1.194 12.900 ( -1.161 1.174 -0.381) 1.694 12.907 ( -0.994 0.473 -0.201) 1.119 13.709 ( 0.342 0.637 0.701) 1.007 13.716 ( 0.629 -0.085 0.033) 0.636 13.870 ( -0.100 1.857 -1.301) 2.269 13.885 ( -0.288 0.425 -0.832) 0.978 14.116 ( 0.826 -1.210 0.836) 1.687 14.126 ( 0.572 -2.098 1.793) 2.819 14.213 ( -0.693 -0.824 -0.568) 1.217 14.218 ( -0.573 -1.308 -0.508) 1.516 ======================= Grid point 84 (40/40) ======================= q-point: ( 0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.692 2.090 -1.490) 2.658 0.652 ( -0.692 2.090 1.490) 2.658 0.732 ( 0.743 1.019 -0.777) 1.481 0.732 ( -0.743 1.019 0.777) 1.481 0.809 ( 0.194 2.052 -0.615) 2.151 0.809 ( -0.194 2.052 0.615) 2.151 0.898 ( 0.013 -0.301 -0.823) 0.876 0.898 ( -0.013 -0.301 0.823) 0.876 0.953 ( -0.126 3.560 -0.976) 3.694 0.953 ( 0.126 3.560 0.976) 3.694 1.071 ( -5.464 -2.243 -0.885) 5.973 1.071 ( 5.464 -2.243 0.885) 5.973 1.149 ( -4.654 0.089 -2.073) 5.095 1.149 ( 4.654 0.089 2.073) 5.095 1.222 ( -1.803 0.229 -2.480) 3.075 1.222 ( 1.803 0.229 2.480) 3.075 1.249 ( -1.550 -1.171 -3.017) 3.588 1.249 ( 1.550 -1.171 3.017) 3.588 1.301 ( -2.505 -0.427 -0.087) 2.543 1.301 ( 2.505 -0.427 0.087) 2.543 1.429 ( -1.055 -0.822 -0.782) 1.550 1.429 ( 1.055 -0.822 0.782) 1.550 1.525 ( -1.413 -1.147 0.300) 1.844 1.525 ( 1.413 -1.147 -0.300) 1.844 1.558 ( -0.047 0.272 -1.093) 1.127 1.558 ( 0.047 0.272 1.093) 1.127 1.645 ( 0.700 -0.728 -1.756) 2.026 1.645 ( -0.700 -0.728 1.756) 2.026 1.755 ( 0.408 1.320 -1.602) 2.115 1.755 ( -0.408 1.320 1.602) 2.115 1.861 ( 0.344 -0.304 -1.156) 1.244 1.861 ( -0.344 -0.304 1.156) 1.244 2.044 ( -1.016 0.463 -2.154) 2.426 2.044 ( 1.016 0.463 2.154) 2.426 2.097 ( -0.611 0.486 -1.108) 1.355 2.097 ( 0.611 0.486 1.108) 1.355 2.190 ( -0.775 0.576 -0.463) 1.071 2.190 ( 0.775 0.576 0.463) 1.071 2.233 ( 0.458 -2.840 -1.822) 3.405 2.233 ( -0.458 -2.840 1.822) 3.405 2.325 ( -0.195 -0.197 -0.607) 0.668 2.325 ( 0.195 -0.197 0.607) 0.668 2.375 ( 0.801 0.762 -0.321) 1.151 2.375 ( -0.801 0.762 0.321) 1.151 2.548 ( 1.403 4.107 -1.079) 4.472 2.548 ( -1.403 4.107 1.079) 4.472 2.620 ( -0.729 0.594 -0.588) 1.109 2.620 ( 0.729 0.594 0.588) 1.109 2.659 ( -1.356 -1.176 -0.947) 2.030 2.659 ( 1.356 -1.176 0.947) 2.030 2.753 ( 0.233 1.248 -2.523) 2.825 2.753 ( -0.233 1.248 2.523) 2.825 2.787 ( -1.548 -0.108 -1.545) 2.189 2.787 ( 1.548 -0.108 1.545) 2.189 2.840 ( -1.575 -3.358 -2.987) 4.762 2.840 ( 1.575 -3.358 2.987) 4.762 2.893 ( 0.593 3.350 -0.885) 3.515 2.893 ( -0.593 3.350 0.885) 3.515 2.960 ( 0.635 -2.611 -1.212) 2.948 2.960 ( -0.635 -2.611 1.212) 2.948 3.077 ( 0.071 0.134 -1.138) 1.148 3.077 ( -0.071 0.134 1.138) 1.148 3.249 ( -1.450 2.187 -2.565) 3.669 3.249 ( 1.450 2.187 2.565) 3.669 3.277 ( -0.911 -0.785 -2.183) 2.493 3.277 ( 0.911 -0.785 2.183) 2.493 3.307 ( -0.853 -0.883 -0.403) 1.292 3.307 ( 0.853 -0.883 0.403) 1.292 3.621 ( 0.549 1.281 -0.775) 1.595 3.621 ( -0.549 1.281 0.775) 1.595 3.693 ( -0.001 -0.630 -0.848) 1.056 3.693 ( 0.001 -0.630 0.848) 1.056 3.784 ( 0.010 1.084 -0.854) 1.380 3.784 ( -0.010 1.084 0.854) 1.380 3.810 ( -0.503 -0.100 -0.743) 0.903 3.810 ( 0.503 -0.100 0.743) 0.903 3.838 ( 0.443 -1.131 -0.460) 1.299 3.838 ( -0.443 -1.131 0.460) 1.299 3.945 ( -0.315 -0.789 -0.065) 0.852 3.945 ( 0.315 -0.789 0.065) 0.852 4.103 ( -0.204 0.346 -1.094) 1.166 4.103 ( 0.204 0.346 1.094) 1.166 4.128 ( 0.359 0.117 -1.709) 1.751 4.128 ( -0.359 0.117 1.709) 1.751 4.400 ( -0.099 0.316 -0.273) 0.430 4.400 ( 0.099 0.316 0.273) 0.430 4.408 ( 0.195 0.394 -0.464) 0.639 4.408 ( -0.195 0.394 0.464) 0.639 4.495 ( -0.289 -1.115 -0.570) 1.285 4.495 ( 0.289 -1.115 0.570) 1.285 4.523 ( 0.295 -1.553 -0.783) 1.764 4.523 ( -0.295 -1.553 0.783) 1.764 4.920 ( -0.235 0.440 -0.169) 0.526 4.920 ( 0.235 0.440 0.169) 0.526 5.025 ( -0.970 0.402 0.008) 1.050 5.025 ( 0.970 0.402 -0.008) 1.050 5.134 ( -0.379 0.071 -0.043) 0.388 5.134 ( 0.379 0.071 0.043) 0.388 5.266 ( -0.348 -0.607 -0.228) 0.736 5.266 ( 0.348 -0.607 0.228) 0.736 5.507 ( -0.212 0.025 -0.012) 0.214 5.507 ( 0.212 0.025 0.012) 0.214 5.650 ( -0.326 -0.397 0.018) 0.513 5.650 ( 0.326 -0.397 -0.018) 0.513 6.009 ( -0.064 0.379 -0.067) 0.390 6.009 ( 0.064 0.379 0.067) 0.390 6.118 ( 0.037 -0.076 -0.093) 0.126 6.118 ( -0.037 -0.076 0.093) 0.126 8.698 ( -0.027 -0.629 -0.164) 0.650 8.698 ( 0.027 -0.629 0.164) 0.650 8.798 ( 0.176 0.523 -0.119) 0.564 8.798 ( -0.176 0.523 0.119) 0.564 12.028 ( -0.135 1.347 -0.170) 1.364 12.028 ( 0.135 1.347 0.170) 1.364 12.194 ( -0.001 -0.692 -0.278) 0.746 12.194 ( 0.001 -0.692 0.278) 0.746 12.436 ( 0.193 -0.665 -0.330) 0.767 12.436 ( -0.193 -0.665 0.330) 0.767 12.549 ( 0.198 0.098 -0.131) 0.257 12.549 ( -0.198 0.098 0.131) 0.257 12.870 ( -0.756 0.998 -0.749) 1.459 12.870 ( 0.756 0.998 0.749) 1.459 12.879 ( -1.022 0.397 -0.713) 1.307 12.879 ( 1.022 0.397 0.713) 1.307 13.720 ( -0.064 0.249 -0.594) 0.647 13.720 ( 0.064 0.249 0.594) 0.647 13.870 ( -0.526 1.094 -0.158) 1.224 13.870 ( 0.526 1.094 0.158) 1.224 14.139 ( 0.216 -1.194 -0.857) 1.486 14.139 ( -0.216 -1.194 0.857) 1.486 14.203 ( -0.114 -1.420 -0.431) 1.488 14.203 ( 0.114 -1.420 0.431) 1.488 =================== 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 3/14784 10.0 2.003 3.520 2.072 0.000 -0.046 0.000 3/14784 20.0 0.884 1.300 0.753 0.000 0.011 0.000 3/14784 30.0 0.565 0.775 0.462 0.000 0.005 0.000 3/14784 40.0 0.415 0.552 0.337 0.000 0.001 0.000 3/14784 50.0 0.330 0.430 0.267 0.000 -0.000 0.000 3/14784 60.0 0.274 0.353 0.222 0.000 -0.001 0.000 3/14784 70.0 0.236 0.301 0.190 0.000 -0.002 0.000 3/14784 80.0 0.207 0.262 0.167 0.000 -0.002 0.000 3/14784 90.0 0.185 0.233 0.149 0.000 -0.002 0.000 3/14784 100.0 0.168 0.210 0.134 0.000 -0.002 0.000 3/14784 110.0 0.153 0.191 0.122 0.000 -0.002 0.000 3/14784 120.0 0.141 0.175 0.113 0.000 -0.002 0.000 3/14784 130.0 0.131 0.162 0.104 0.000 -0.002 0.000 3/14784 140.0 0.123 0.151 0.097 0.000 -0.002 0.000 3/14784 150.0 0.115 0.142 0.091 0.000 -0.002 0.000 3/14784 160.0 0.108 0.133 0.086 0.000 -0.002 0.000 3/14784 170.0 0.102 0.126 0.081 0.000 -0.002 0.000 3/14784 180.0 0.097 0.119 0.077 0.000 -0.002 0.000 3/14784 190.0 0.092 0.114 0.073 0.000 -0.002 0.000 3/14784 200.0 0.088 0.108 0.070 0.000 -0.002 0.000 3/14784 210.0 0.084 0.103 0.067 0.000 -0.002 0.000 3/14784 220.0 0.080 0.099 0.064 0.000 -0.002 0.000 3/14784 230.0 0.077 0.095 0.061 0.000 -0.002 0.000 3/14784 240.0 0.074 0.091 0.059 0.000 -0.002 0.000 3/14784 250.0 0.071 0.088 0.057 0.000 -0.002 0.000 3/14784 260.0 0.069 0.085 0.055 0.000 -0.002 0.000 3/14784 270.0 0.066 0.082 0.053 0.000 -0.002 0.000 3/14784 280.0 0.064 0.079 0.051 0.000 -0.002 0.000 3/14784 290.0 0.062 0.076 0.049 0.000 -0.002 0.000 3/14784 300.0 0.060 0.074 0.048 0.000 -0.002 0.000 3/14784 310.0 0.058 0.072 0.046 0.000 -0.002 0.000 3/14784 320.0 0.056 0.070 0.045 0.000 -0.002 0.000 3/14784 330.0 0.055 0.068 0.044 0.000 -0.002 0.000 3/14784 340.0 0.053 0.066 0.042 0.000 -0.001 0.000 3/14784 350.0 0.052 0.064 0.041 0.000 -0.001 0.000 3/14784 360.0 0.050 0.062 0.040 0.000 -0.001 0.000 3/14784 370.0 0.049 0.061 0.039 0.000 -0.001 0.000 3/14784 380.0 0.048 0.059 0.038 0.000 -0.001 0.000 3/14784 390.0 0.047 0.058 0.037 0.000 -0.001 0.000 3/14784 400.0 0.046 0.056 0.036 0.000 -0.001 0.000 3/14784 410.0 0.044 0.055 0.035 0.000 -0.001 0.000 3/14784 420.0 0.043 0.054 0.035 0.000 -0.001 0.000 3/14784 430.0 0.042 0.053 0.034 0.000 -0.001 0.000 3/14784 440.0 0.041 0.051 0.033 0.000 -0.001 0.000 3/14784 450.0 0.041 0.050 0.032 0.000 -0.001 0.000 3/14784 460.0 0.040 0.049 0.032 0.000 -0.001 0.000 3/14784 470.0 0.039 0.048 0.031 0.000 -0.001 0.000 3/14784 480.0 0.038 0.047 0.030 0.000 -0.001 0.000 3/14784 490.0 0.037 0.046 0.030 0.000 -0.001 0.000 3/14784 500.0 0.037 0.045 0.029 0.000 -0.001 0.000 3/14784 510.0 0.036 0.045 0.029 0.000 -0.001 0.000 3/14784 520.0 0.035 0.044 0.028 0.000 -0.001 0.000 3/14784 530.0 0.035 0.043 0.028 0.000 -0.001 0.000 3/14784 540.0 0.034 0.042 0.027 0.000 -0.001 0.000 3/14784 550.0 0.033 0.041 0.027 0.000 -0.001 0.000 3/14784 560.0 0.033 0.041 0.026 0.000 -0.001 0.000 3/14784 570.0 0.032 0.040 0.026 0.000 -0.001 0.000 3/14784 580.0 0.032 0.039 0.025 0.000 -0.001 0.000 3/14784 590.0 0.031 0.039 0.025 0.000 -0.001 0.000 3/14784 600.0 0.031 0.038 0.024 0.000 -0.001 0.000 3/14784 610.0 0.030 0.037 0.024 0.000 -0.001 0.000 3/14784 620.0 0.030 0.037 0.024 0.000 -0.001 0.000 3/14784 630.0 0.029 0.036 0.023 0.000 -0.001 0.000 3/14784 640.0 0.029 0.036 0.023 0.000 -0.001 0.000 3/14784 650.0 0.028 0.035 0.023 0.000 -0.001 0.000 3/14784 660.0 0.028 0.035 0.022 0.000 -0.001 0.000 3/14784 670.0 0.027 0.034 0.022 0.000 -0.001 0.000 3/14784 680.0 0.027 0.034 0.022 0.000 -0.001 0.000 3/14784 690.0 0.027 0.033 0.021 0.000 -0.001 0.000 3/14784 700.0 0.026 0.033 0.021 0.000 -0.001 0.000 3/14784 710.0 0.026 0.032 0.021 0.000 -0.001 0.000 3/14784 720.0 0.026 0.032 0.020 0.000 -0.001 0.000 3/14784 730.0 0.025 0.031 0.020 0.000 -0.001 0.000 3/14784 740.0 0.025 0.031 0.020 0.000 -0.001 0.000 3/14784 750.0 0.025 0.031 0.020 0.000 -0.001 0.000 3/14784 760.0 0.024 0.030 0.019 0.000 -0.001 0.000 3/14784 770.0 0.024 0.030 0.019 0.000 -0.001 0.000 3/14784 780.0 0.024 0.029 0.019 0.000 -0.001 0.000 3/14784 790.0 0.023 0.029 0.019 0.000 -0.001 0.000 3/14784 800.0 0.023 0.029 0.018 0.000 -0.001 0.000 3/14784 810.0 0.023 0.028 0.018 0.000 -0.001 0.000 3/14784 820.0 0.023 0.028 0.018 0.000 -0.001 0.000 3/14784 830.0 0.022 0.028 0.018 0.000 -0.001 0.000 3/14784 840.0 0.022 0.027 0.018 0.000 -0.001 0.000 3/14784 850.0 0.022 0.027 0.017 0.000 -0.001 0.000 3/14784 860.0 0.021 0.027 0.017 0.000 -0.001 0.000 3/14784 870.0 0.021 0.026 0.017 0.000 -0.001 0.000 3/14784 880.0 0.021 0.026 0.017 0.000 -0.001 0.000 3/14784 890.0 0.021 0.026 0.017 0.000 -0.001 0.000 3/14784 900.0 0.021 0.026 0.016 0.000 -0.001 0.000 3/14784 910.0 0.020 0.025 0.016 0.000 -0.001 0.000 3/14784 920.0 0.020 0.025 0.016 0.000 -0.001 0.000 3/14784 930.0 0.020 0.025 0.016 0.000 -0.001 0.000 3/14784 940.0 0.020 0.024 0.016 0.000 -0.001 0.000 3/14784 950.0 0.019 0.024 0.016 0.000 -0.001 0.000 3/14784 960.0 0.019 0.024 0.015 0.000 -0.001 0.000 3/14784 970.0 0.019 0.024 0.015 0.000 -0.001 0.000 3/14784 980.0 0.019 0.023 0.015 0.000 -0.001 0.000 3/14784 990.0 0.019 0.023 0.015 0.000 -0.001 0.000 3/14784 1000.0 0.019 0.023 0.015 0.000 -0.001 0.000 3/14784 Thermal conductivity related properties were written into "kappa-m474.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:23:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|