----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:19:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.072295900000000 4.072295900000000 12.201935660000000 b 4.072295900000000 -4.072295900000000 12.201935660000000 c 4.072295900000000 4.072295900000000 -12.201935660000000 Atomic positions (fractional): *1 Ho 0.58404611776768 0.08404611776768 0.50000000000000 164.930 *2 Ho 0.87500000000000 0.50741918295692 0.13241918295692 164.930 *3 Ho 0.57470982894787 0.46897141673484 0.62217964523737 164.930 4 Ho 0.16595388223232 0.16595388223232 0.00000000000000 164.930 5 Ho 0.37500000000000 0.74258081704308 0.86758081704308 164.930 6 Ho 0.84679177149747 0.95253018371050 0.37782035476263 164.930 7 Ho 0.53102858326516 0.15320822850253 0.10573841221303 164.930 8 Ho 0.25741918295692 0.12500000000000 0.63241918295692 164.930 9 Ho 0.83404611776768 0.83404611776768 0.00000000000000 164.930 10 Ho 0.49258081704308 0.62500000000000 0.36758081704308 164.930 11 Ho 0.04746981628950 0.42529017105213 0.89426158778696 164.930 12 Ho 0.91595388223232 0.41595388223232 0.50000000000000 164.930 13 Ho 0.21897141673484 0.82470982894787 0.12217964523737 164.930 14 Ho 0.90320822850253 0.78102858326516 0.60573841221303 164.930 15 Ho 0.17529017105213 0.29746981628950 0.39426158778696 164.930 16 Ho 0.70253018371050 0.09679177149747 0.87782035476263 164.930 *17 S 0.67686677092425 0.78644552314029 0.25363870585638 32.065 *18 S 0.88931378028089 0.13621778525772 0.89272347231874 32.065 19 S 0.24349431293898 0.99659030796215 0.10727652768126 32.065 20 S 0.86068621971911 0.25340969203785 0.74690400497683 32.065 21 S 0.50650568706101 0.11378221474228 0.25309599502317 32.065 22 S 0.07313322907575 0.82677193493214 0.60957875221604 32.065 23 S 0.53280681728391 0.42322806506786 0.74636129414362 32.065 24 S 0.21719318271609 0.46355447685971 0.39042124778395 32.065 *25 S 0.34549794368775 0.44028601584463 0.25303778383320 32.065 26 S 0.55971398415537 0.81275176798857 0.90521192784312 32.065 27 S 0.53644552314029 0.92686677092425 0.75363870585638 32.065 28 S 0.90753984014545 0.65450205631225 0.09478807215688 32.065 29 S 0.17322806506786 0.78280681728391 0.24636129414362 32.065 30 S 0.18724823201143 0.09246015985455 0.74696221616680 32.065 31 S 0.74659030796215 0.49349431293898 0.60727652768126 32.065 32 S 0.88621778525772 0.13931378028089 0.39272347231874 32.065 33 S 0.00340969203785 0.11068621971911 0.24690400497683 32.065 34 S 0.21355447685971 0.46719318271609 0.89042124778395 32.065 35 S 0.57677193493214 0.32313322907575 0.10957875221604 32.065 36 S 0.19028601584463 0.59549794368775 0.75303778383320 32.065 37 S 0.84246015985455 0.43724823201143 0.24696221616680 32.065 38 S 0.40450205631225 0.15753984014545 0.59478807215688 32.065 39 S 0.86378221474228 0.75650568706101 0.75309599502317 32.065 40 S 0.56275176798857 0.80971398415537 0.40521192784312 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.144591800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.144591800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403871320000000 Atomic positions (fractional): *1 Ho 0.00000000000000 0.50000000000000 0.08404611776768 164.930 > 1 *2 Ho 0.38241918295692 0.75000000000000 0.12500000000000 164.930 > 2 *3 Ho 0.25822061651217 0.36395902872520 0.21075080022267 164.930 > 3 4 Ho 0.00000000000000 0.00000000000000 0.16595388223232 164.930 > 4 5 Ho 0.61758081704308 0.25000000000000 0.12500000000000 164.930 > 5 6 Ho 0.74177938348783 0.63604097127480 0.21075080022267 164.930 > 6 7 Ho 0.86395902872520 0.24177938348783 0.28924919977733 164.930 > 7 8 Ho 0.75000000000000 0.88241918295692 0.37500000000000 164.930 > 8 9 Ho 0.50000000000000 0.50000000000000 0.33404611776768 164.930 > 9 10 Ho 0.25000000000000 0.11758081704308 0.37500000000000 164.930 > 10 11 Ho 0.13604097127480 0.75822061651217 0.28924919977733 164.930 > 11 12 Ho 0.00000000000000 0.50000000000000 0.41595388223232 164.930 > 12 13 Ho 0.36395902872520 0.75822061651217 0.46075080022267 164.930 > 13 14 Ho 0.74177938348783 0.86395902872520 0.03924919977733 164.930 > 14 15 Ho 0.25822061651217 0.13604097127480 0.03924919977733 164.930 > 15 16 Ho 0.63604097127480 0.24177938348783 0.46075080022267 164.930 > 16 17 Ho 0.50000000000000 0.00000000000000 0.58404611776768 164.930 > 1 18 Ho 0.88241918295692 0.25000000000000 0.62500000000000 164.930 > 2 19 Ho 0.75822061651217 0.86395902872520 0.71075080022267 164.930 > 3 20 Ho 0.50000000000000 0.50000000000000 0.66595388223232 164.930 > 4 21 Ho 0.11758081704308 0.75000000000000 0.62500000000000 164.930 > 5 22 Ho 0.24177938348783 0.13604097127480 0.71075080022267 164.930 > 6 23 Ho 0.36395902872520 0.74177938348783 0.78924919977733 164.930 > 7 24 Ho 0.25000000000000 0.38241918295692 0.87500000000000 164.930 > 8 25 Ho 0.00000000000000 0.00000000000000 0.83404611776768 164.930 > 9 26 Ho 0.75000000000000 0.61758081704308 0.87500000000000 164.930 > 10 27 Ho 0.63604097127480 0.25822061651217 0.78924919977733 164.930 > 11 28 Ho 0.50000000000000 0.00000000000000 0.91595388223232 164.930 > 12 29 Ho 0.86395902872520 0.25822061651217 0.96075080022267 164.930 > 13 30 Ho 0.24177938348783 0.36395902872520 0.53924919977733 164.930 > 14 31 Ho 0.75822061651217 0.63604097127480 0.53924919977733 164.930 > 15 32 Ho 0.13604097127480 0.74177938348783 0.96075080022267 164.930 > 16 *33 S 0.68160872903622 0.57202997682017 0.10483679410408 32.065 > 17 *34 S 0.06981373864779 0.82290973367095 0.06640404660994 32.065 > 18 35 S 0.93018626135222 0.17709026632905 0.06640404660994 32.065 > 19 36 S 0.06981373864779 0.67709026632905 0.18359595339006 32.065 > 20 37 S 0.93018626135222 0.32290973367095 0.18359595339006 32.065 > 21 38 S 0.68160872903622 0.92797002317983 0.14516320589592 32.065 > 22 39 S 0.31839127096379 0.42797002317983 0.10483679410408 32.065 > 23 40 S 0.31839127096379 0.07202997682017 0.14516320589592 32.065 > 24 *41 S 0.17391292799504 0.07912485583816 0.26637308784959 32.065 > 25 42 S 0.57912485583816 0.32608707200496 0.23362691215041 32.065 > 26 43 S 0.57202997682017 0.18160872903621 0.35483679410408 32.065 > 27 44 S 0.42087514416184 0.67391292799504 0.23362691215041 32.065 > 28 45 S 0.42797002317983 0.81839127096378 0.35483679410408 32.065 > 29 46 S 0.82608707200496 0.92087514416184 0.26637308784959 32.065 > 30 47 S 0.17709026632905 0.43018626135221 0.31640404660994 32.065 > 31 48 S 0.82290973367095 0.56981373864778 0.31640404660994 32.065 > 32 49 S 0.67709026632905 0.56981373864778 0.43359595339006 32.065 > 33 50 S 0.07202997682017 0.81839127096378 0.39516320589592 32.065 > 34 51 S 0.92797002317983 0.18160872903621 0.39516320589592 32.065 > 35 52 S 0.57912485583816 0.17391292799504 0.01637308784959 32.065 > 36 53 S 0.42087514416184 0.82608707200496 0.01637308784959 32.065 > 37 54 S 0.67391292799504 0.92087514416184 0.48362691215041 32.065 > 38 55 S 0.32290973367095 0.43018626135221 0.43359595339006 32.065 > 39 56 S 0.32608707200496 0.07912485583816 0.48362691215041 32.065 > 40 57 S 0.18160872903621 0.07202997682017 0.60483679410408 32.065 > 17 58 S 0.56981373864778 0.32290973367095 0.56640404660994 32.065 > 18 59 S 0.43018626135221 0.67709026632905 0.56640404660994 32.065 > 19 60 S 0.56981373864778 0.17709026632905 0.68359595339006 32.065 > 20 61 S 0.43018626135221 0.82290973367095 0.68359595339006 32.065 > 21 62 S 0.18160872903621 0.42797002317983 0.64516320589592 32.065 > 22 63 S 0.81839127096378 0.92797002317983 0.60483679410408 32.065 > 23 64 S 0.81839127096378 0.57202997682017 0.64516320589592 32.065 > 24 65 S 0.67391292799504 0.57912485583816 0.76637308784959 32.065 > 25 66 S 0.07912485583816 0.82608707200496 0.73362691215041 32.065 > 26 67 S 0.07202997682017 0.68160872903622 0.85483679410408 32.065 > 27 68 S 0.92087514416184 0.17391292799504 0.73362691215041 32.065 > 28 69 S 0.92797002317983 0.31839127096379 0.85483679410408 32.065 > 29 70 S 0.32608707200496 0.42087514416184 0.76637308784959 32.065 > 30 71 S 0.67709026632905 0.93018626135222 0.81640404660994 32.065 > 31 72 S 0.32290973367095 0.06981373864779 0.81640404660994 32.065 > 32 73 S 0.17709026632905 0.06981373864779 0.93359595339006 32.065 > 33 74 S 0.57202997682017 0.31839127096379 0.89516320589592 32.065 > 34 75 S 0.42797002317983 0.68160872903622 0.89516320589592 32.065 > 35 76 S 0.07912485583816 0.67391292799504 0.51637308784959 32.065 > 36 77 S 0.92087514416184 0.32608707200496 0.51637308784959 32.065 > 37 78 S 0.17391292799504 0.42087514416184 0.98362691215041 32.065 > 38 79 S 0.82290973367095 0.93018626135222 0.93359595339006 32.065 > 39 80 S 0.82608707200496 0.57912485583816 0.98362691215041 32.065 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.144591800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.144591800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403871320000000 Atomic positions (fractional): *1 Ho 0.00000000000000 0.50000000000000 0.08404611776768 164.930 > 1 *2 Ho 0.38241918295692 0.75000000000000 0.12500000000000 164.930 > 2 *3 Ho 0.25822061651217 0.36395902872520 0.21075080022267 164.930 > 3 4 Ho 0.00000000000000 0.00000000000000 0.16595388223232 164.930 > 4 5 Ho 0.61758081704308 0.25000000000000 0.12500000000000 164.930 > 5 6 Ho 0.74177938348783 0.63604097127480 0.21075080022267 164.930 > 6 7 Ho 0.86395902872520 0.24177938348783 0.28924919977733 164.930 > 7 8 Ho 0.75000000000000 0.88241918295692 0.37500000000000 164.930 > 8 9 Ho 0.50000000000000 0.50000000000000 0.33404611776768 164.930 > 9 10 Ho 0.25000000000000 0.11758081704308 0.37500000000000 164.930 > 10 11 Ho 0.13604097127480 0.75822061651217 0.28924919977733 164.930 > 11 12 Ho 0.00000000000000 0.50000000000000 0.41595388223232 164.930 > 12 13 Ho 0.36395902872520 0.75822061651217 0.46075080022267 164.930 > 13 14 Ho 0.74177938348783 0.86395902872520 0.03924919977733 164.930 > 14 15 Ho 0.25822061651217 0.13604097127480 0.03924919977733 164.930 > 15 16 Ho 0.63604097127480 0.24177938348783 0.46075080022267 164.930 > 16 17 Ho 0.50000000000000 0.00000000000000 0.58404611776768 164.930 > 1 18 Ho 0.88241918295692 0.25000000000000 0.62500000000000 164.930 > 2 19 Ho 0.75822061651217 0.86395902872520 0.71075080022267 164.930 > 3 20 Ho 0.50000000000000 0.50000000000000 0.66595388223232 164.930 > 4 21 Ho 0.11758081704308 0.75000000000000 0.62500000000000 164.930 > 5 22 Ho 0.24177938348783 0.13604097127480 0.71075080022267 164.930 > 6 23 Ho 0.36395902872520 0.74177938348783 0.78924919977733 164.930 > 7 24 Ho 0.25000000000000 0.38241918295692 0.87500000000000 164.930 > 8 25 Ho 0.00000000000000 0.00000000000000 0.83404611776768 164.930 > 9 26 Ho 0.75000000000000 0.61758081704308 0.87500000000000 164.930 > 10 27 Ho 0.63604097127480 0.25822061651217 0.78924919977733 164.930 > 11 28 Ho 0.50000000000000 0.00000000000000 0.91595388223232 164.930 > 12 29 Ho 0.86395902872520 0.25822061651217 0.96075080022267 164.930 > 13 30 Ho 0.24177938348783 0.36395902872520 0.53924919977733 164.930 > 14 31 Ho 0.75822061651217 0.63604097127480 0.53924919977733 164.930 > 15 32 Ho 0.13604097127480 0.74177938348783 0.96075080022267 164.930 > 16 *33 S 0.68160872903622 0.57202997682017 0.10483679410408 32.065 > 17 *34 S 0.06981373864779 0.82290973367095 0.06640404660994 32.065 > 18 35 S 0.93018626135222 0.17709026632905 0.06640404660994 32.065 > 19 36 S 0.06981373864779 0.67709026632905 0.18359595339006 32.065 > 20 37 S 0.93018626135222 0.32290973367095 0.18359595339006 32.065 > 21 38 S 0.68160872903622 0.92797002317983 0.14516320589592 32.065 > 22 39 S 0.31839127096379 0.42797002317983 0.10483679410408 32.065 > 23 40 S 0.31839127096379 0.07202997682017 0.14516320589592 32.065 > 24 *41 S 0.17391292799504 0.07912485583816 0.26637308784959 32.065 > 25 42 S 0.57912485583816 0.32608707200496 0.23362691215041 32.065 > 26 43 S 0.57202997682017 0.18160872903621 0.35483679410408 32.065 > 27 44 S 0.42087514416184 0.67391292799504 0.23362691215041 32.065 > 28 45 S 0.42797002317983 0.81839127096378 0.35483679410408 32.065 > 29 46 S 0.82608707200496 0.92087514416184 0.26637308784959 32.065 > 30 47 S 0.17709026632905 0.43018626135221 0.31640404660994 32.065 > 31 48 S 0.82290973367095 0.56981373864778 0.31640404660994 32.065 > 32 49 S 0.67709026632905 0.56981373864778 0.43359595339006 32.065 > 33 50 S 0.07202997682017 0.81839127096378 0.39516320589592 32.065 > 34 51 S 0.92797002317983 0.18160872903621 0.39516320589592 32.065 > 35 52 S 0.57912485583816 0.17391292799504 0.01637308784959 32.065 > 36 53 S 0.42087514416184 0.82608707200496 0.01637308784959 32.065 > 37 54 S 0.67391292799504 0.92087514416184 0.48362691215041 32.065 > 38 55 S 0.32290973367095 0.43018626135221 0.43359595339006 32.065 > 39 56 S 0.32608707200496 0.07912485583816 0.48362691215041 32.065 > 40 57 S 0.18160872903621 0.07202997682017 0.60483679410408 32.065 > 17 58 S 0.56981373864778 0.32290973367095 0.56640404660994 32.065 > 18 59 S 0.43018626135221 0.67709026632905 0.56640404660994 32.065 > 19 60 S 0.56981373864778 0.17709026632905 0.68359595339006 32.065 > 20 61 S 0.43018626135221 0.82290973367095 0.68359595339006 32.065 > 21 62 S 0.18160872903621 0.42797002317983 0.64516320589592 32.065 > 22 63 S 0.81839127096378 0.92797002317983 0.60483679410408 32.065 > 23 64 S 0.81839127096378 0.57202997682017 0.64516320589592 32.065 > 24 65 S 0.67391292799504 0.57912485583816 0.76637308784959 32.065 > 25 66 S 0.07912485583816 0.82608707200496 0.73362691215041 32.065 > 26 67 S 0.07202997682017 0.68160872903622 0.85483679410408 32.065 > 27 68 S 0.92087514416184 0.17391292799504 0.73362691215041 32.065 > 28 69 S 0.92797002317983 0.31839127096379 0.85483679410408 32.065 > 29 70 S 0.32608707200496 0.42087514416184 0.76637308784959 32.065 > 30 71 S 0.67709026632905 0.93018626135222 0.81640404660994 32.065 > 31 72 S 0.32290973367095 0.06981373864779 0.81640404660994 32.065 > 32 73 S 0.17709026632905 0.06981373864779 0.93359595339006 32.065 > 33 74 S 0.57202997682017 0.31839127096379 0.89516320589592 32.065 > 34 75 S 0.42797002317983 0.68160872903622 0.89516320589592 32.065 > 35 76 S 0.07912485583816 0.67391292799504 0.51637308784959 32.065 > 36 77 S 0.92087514416184 0.32608707200496 0.51637308784959 32.065 > 37 78 S 0.17391292799504 0.42087514416184 0.98362691215041 32.065 > 38 79 S 0.82290973367095 0.93018626135222 0.93359595339006 32.065 > 39 80 S 0.82608707200496 0.57912485583816 0.98362691215041 32.065 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7534976 0.0000000 0.0000000 0.0000000 8.7534976 0.0000000 0.0000000 0.0000000 8.7602183 -------------------------- Born effective charges -------------------------- 1 Ho 3.6331149 0.0894059 -0.0000000 -0.2642915 3.9270683 0.0000000 -0.0000000 0.0000000 4.1921169 2 Ho 4.2446140 -0.0000000 -0.0000000 0.0000000 4.1461419 -0.6755130 -0.0000000 -0.4757603 3.9933162 3 Ho 3.9829668 0.2812783 0.0625002 0.2793833 3.6817183 -0.0238737 -0.0055452 -0.1065250 3.7231839 4 Ho 3.6331149 -0.0894059 -0.0000000 0.2642915 3.9270683 0.0000000 -0.0000000 0.0000000 4.1921169 5 Ho 4.2446140 -0.0000000 -0.0000000 0.0000000 4.1461419 0.6755130 -0.0000000 0.4757603 3.9933162 6 Ho 3.9829668 0.2812783 -0.0625002 0.2793833 3.6817183 0.0238737 0.0055452 0.1065250 3.7231839 7 Ho 3.6817183 -0.2793833 0.0238737 -0.2812783 3.9829668 0.0625002 0.1065250 -0.0055452 3.7231839 8 Ho 4.1461419 -0.0000000 -0.6755130 0.0000000 4.2446140 0.0000000 -0.4757603 0.0000000 3.9933162 9 Ho 3.9270683 -0.2642915 -0.0000000 0.0894059 3.6331149 0.0000000 -0.0000000 0.0000000 4.1921169 10 Ho 4.1461419 -0.0000000 0.6755130 0.0000000 4.2446140 0.0000000 0.4757603 0.0000000 3.9933162 11 Ho 3.6817183 -0.2793833 -0.0238737 -0.2812783 3.9829668 -0.0625002 -0.1065250 0.0055452 3.7231839 12 Ho 3.9270683 0.2642915 -0.0000000 -0.0894059 3.6331149 0.0000000 -0.0000000 0.0000000 4.1921169 13 Ho 3.6817183 0.2793833 -0.0238737 0.2812783 3.9829668 0.0625002 -0.1065250 -0.0055452 3.7231839 14 Ho 3.9829668 -0.2812783 0.0625002 -0.2793833 3.6817183 0.0238737 -0.0055452 0.1065250 3.7231839 15 Ho 3.9829668 -0.2812783 -0.0625002 -0.2793833 3.6817183 -0.0238737 0.0055452 -0.1065250 3.7231839 16 Ho 3.6817183 0.2793833 0.0238737 0.2812783 3.9829668 -0.0625002 0.1065250 0.0055452 3.7231839 17 S -2.7143335 0.2211192 0.2095454 0.4130540 -2.8159662 0.2183189 0.2737027 0.4114572 -2.1119377 18 S -2.5661018 -0.1856779 -0.1468312 -0.2281110 -2.7226282 -0.2014806 -0.2590285 -0.1269581 -2.6712519 19 S -2.5661018 -0.1856779 0.1468312 -0.2281110 -2.7226282 0.2014806 0.2590285 0.1269581 -2.6712519 20 S -2.5661018 0.1856779 0.1468312 0.2281110 -2.7226282 -0.2014806 0.2590285 -0.1269581 -2.6712519 21 S -2.5661018 0.1856779 -0.1468312 0.2281110 -2.7226282 0.2014806 -0.2590285 0.1269581 -2.6712519 22 S -2.7143335 -0.2211192 -0.2095454 -0.4130540 -2.8159662 0.2183189 -0.2737027 0.4114572 -2.1119377 23 S -2.7143335 0.2211192 -0.2095454 0.4130540 -2.8159662 -0.2183189 -0.2737027 -0.4114572 -2.1119377 24 S -2.7143335 -0.2211192 0.2095454 -0.4130540 -2.8159662 -0.2183189 0.2737027 -0.4114572 -2.1119377 25 S -1.6972126 -0.0667925 -0.4720645 -0.1693061 -3.1239123 0.2688811 -0.3883383 0.4038778 -3.0327110 26 S -3.1239123 0.1693061 -0.2688811 0.0667925 -1.6972126 -0.4720645 -0.4038778 -0.3883383 -3.0327110 27 S -2.8159662 0.4130540 0.2183189 0.2211192 -2.7143335 0.2095454 0.4114572 0.2737027 -2.1119377 28 S -3.1239123 0.1693061 0.2688811 0.0667925 -1.6972126 0.4720645 0.4038778 0.3883383 -3.0327110 29 S -2.8159662 0.4130540 -0.2183189 0.2211192 -2.7143335 -0.2095454 -0.4114572 -0.2737027 -2.1119377 30 S -1.6972126 -0.0667925 0.4720645 -0.1693061 -3.1239123 -0.2688811 0.3883383 -0.4038778 -3.0327110 31 S -2.7226282 -0.2281110 0.2014806 -0.1856779 -2.5661018 0.1468312 0.1269581 0.2590285 -2.6712519 32 S -2.7226282 -0.2281110 -0.2014806 -0.1856779 -2.5661018 -0.1468312 -0.1269581 -0.2590285 -2.6712519 33 S -2.7226282 0.2281110 -0.2014806 0.1856779 -2.5661018 0.1468312 -0.1269581 0.2590285 -2.6712519 34 S -2.8159662 -0.4130540 -0.2183189 -0.2211192 -2.7143335 0.2095454 -0.4114572 0.2737027 -2.1119377 35 S -2.8159662 -0.4130540 0.2183189 -0.2211192 -2.7143335 -0.2095454 0.4114572 -0.2737027 -2.1119377 36 S -3.1239123 -0.1693061 0.2688811 -0.0667925 -1.6972126 -0.4720645 0.4038778 -0.3883383 -3.0327110 37 S -3.1239123 -0.1693061 -0.2688811 -0.0667925 -1.6972126 0.4720645 -0.4038778 0.3883383 -3.0327110 38 S -1.6972126 0.0667925 0.4720645 0.1693061 -3.1239123 0.2688811 0.3883383 0.4038778 -3.0327110 39 S -2.7226282 0.2281110 0.2014806 0.1856779 -2.5661018 -0.1468312 0.1269581 -0.2590285 -2.6712519 40 S -1.6972126 0.0667925 -0.4720645 0.1693061 -3.1239123 -0.2688811 -0.3883383 -0.4038778 -3.0327110 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.236 Solver_block: 200 / 640 - Time: 2.199 Solver_block: 300 / 640 - Time: 2.167 Solver_block: 400 / 640 - Time: 2.235 Solver_block: 500 / 640 - Time: 2.243 Solver_block: 600 / 640 - Time: 2.218 Solver_block: 640 / 640 - Time: 0.955 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.357 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 09:20:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:20:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.072295900000000 4.072295900000000 12.201935660000000 b 4.072295900000000 -4.072295900000000 12.201935660000000 c 4.072295900000000 4.072295900000000 -12.201935660000000 Atomic positions (fractional): 1 Ho 0.58404611776768 0.08404611776768 0.50000000000000 164.930 2 Ho 0.87500000000000 0.50741918295692 0.13241918295692 164.930 3 Ho 0.57470982894787 0.46897141673484 0.62217964523737 164.930 4 Ho 0.16595388223232 0.16595388223232 0.00000000000000 164.930 5 Ho 0.37500000000000 0.74258081704308 0.86758081704308 164.930 6 Ho 0.84679177149747 0.95253018371050 0.37782035476263 164.930 7 Ho 0.53102858326516 0.15320822850253 0.10573841221303 164.930 8 Ho 0.25741918295692 0.12500000000000 0.63241918295692 164.930 9 Ho 0.83404611776768 0.83404611776768 0.00000000000000 164.930 10 Ho 0.49258081704308 0.62500000000000 0.36758081704308 164.930 11 Ho 0.04746981628950 0.42529017105213 0.89426158778696 164.930 12 Ho 0.91595388223232 0.41595388223232 0.50000000000000 164.930 13 Ho 0.21897141673484 0.82470982894787 0.12217964523737 164.930 14 Ho 0.90320822850253 0.78102858326516 0.60573841221303 164.930 15 Ho 0.17529017105213 0.29746981628950 0.39426158778696 164.930 16 Ho 0.70253018371050 0.09679177149747 0.87782035476263 164.930 17 S 0.67686677092425 0.78644552314029 0.25363870585638 32.065 18 S 0.88931378028089 0.13621778525772 0.89272347231874 32.065 19 S 0.24349431293898 0.99659030796215 0.10727652768126 32.065 20 S 0.86068621971911 0.25340969203785 0.74690400497683 32.065 21 S 0.50650568706101 0.11378221474228 0.25309599502317 32.065 22 S 0.07313322907575 0.82677193493214 0.60957875221604 32.065 23 S 0.53280681728391 0.42322806506786 0.74636129414362 32.065 24 S 0.21719318271609 0.46355447685971 0.39042124778395 32.065 25 S 0.34549794368775 0.44028601584463 0.25303778383320 32.065 26 S 0.55971398415537 0.81275176798857 0.90521192784312 32.065 27 S 0.53644552314029 0.92686677092425 0.75363870585638 32.065 28 S 0.90753984014545 0.65450205631225 0.09478807215688 32.065 29 S 0.17322806506786 0.78280681728391 0.24636129414362 32.065 30 S 0.18724823201143 0.09246015985455 0.74696221616680 32.065 31 S 0.74659030796215 0.49349431293898 0.60727652768126 32.065 32 S 0.88621778525772 0.13931378028089 0.39272347231874 32.065 33 S 0.00340969203785 0.11068621971911 0.24690400497683 32.065 34 S 0.21355447685971 0.46719318271609 0.89042124778395 32.065 35 S 0.57677193493214 0.32313322907575 0.10957875221604 32.065 36 S 0.19028601584463 0.59549794368775 0.75303778383320 32.065 37 S 0.84246015985455 0.43724823201143 0.24696221616680 32.065 38 S 0.40450205631225 0.15753984014545 0.59478807215688 32.065 39 S 0.86378221474228 0.75650568706101 0.75309599502317 32.065 40 S 0.56275176798857 0.80971398415537 0.40521192784312 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.144591800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.144591800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403871320000000 Atomic positions (fractional): 1 Ho 0.00000000000000 0.50000000000000 0.08404611776768 164.930 > 1 2 Ho 0.38241918295692 0.75000000000000 0.12500000000000 164.930 > 2 3 Ho 0.25822061651217 0.36395902872520 0.21075080022267 164.930 > 3 4 Ho 0.00000000000000 0.00000000000000 0.16595388223232 164.930 > 4 5 Ho 0.61758081704308 0.25000000000000 0.12500000000000 164.930 > 5 6 Ho 0.74177938348783 0.63604097127480 0.21075080022267 164.930 > 6 7 Ho 0.86395902872520 0.24177938348783 0.28924919977733 164.930 > 7 8 Ho 0.75000000000000 0.88241918295692 0.37500000000000 164.930 > 8 9 Ho 0.50000000000000 0.50000000000000 0.33404611776768 164.930 > 9 10 Ho 0.25000000000000 0.11758081704308 0.37500000000000 164.930 > 10 11 Ho 0.13604097127480 0.75822061651217 0.28924919977733 164.930 > 11 12 Ho 0.00000000000000 0.50000000000000 0.41595388223232 164.930 > 12 13 Ho 0.36395902872520 0.75822061651217 0.46075080022267 164.930 > 13 14 Ho 0.74177938348783 0.86395902872520 0.03924919977733 164.930 > 14 15 Ho 0.25822061651217 0.13604097127480 0.03924919977733 164.930 > 15 16 Ho 0.63604097127480 0.24177938348783 0.46075080022267 164.930 > 16 17 Ho 0.50000000000000 0.00000000000000 0.58404611776768 164.930 > 1 18 Ho 0.88241918295692 0.25000000000000 0.62500000000000 164.930 > 2 19 Ho 0.75822061651217 0.86395902872520 0.71075080022267 164.930 > 3 20 Ho 0.50000000000000 0.50000000000000 0.66595388223232 164.930 > 4 21 Ho 0.11758081704308 0.75000000000000 0.62500000000000 164.930 > 5 22 Ho 0.24177938348783 0.13604097127480 0.71075080022267 164.930 > 6 23 Ho 0.36395902872520 0.74177938348783 0.78924919977733 164.930 > 7 24 Ho 0.25000000000000 0.38241918295692 0.87500000000000 164.930 > 8 25 Ho 0.00000000000000 0.00000000000000 0.83404611776768 164.930 > 9 26 Ho 0.75000000000000 0.61758081704308 0.87500000000000 164.930 > 10 27 Ho 0.63604097127480 0.25822061651217 0.78924919977733 164.930 > 11 28 Ho 0.50000000000000 0.00000000000000 0.91595388223232 164.930 > 12 29 Ho 0.86395902872520 0.25822061651217 0.96075080022267 164.930 > 13 30 Ho 0.24177938348783 0.36395902872520 0.53924919977733 164.930 > 14 31 Ho 0.75822061651217 0.63604097127480 0.53924919977733 164.930 > 15 32 Ho 0.13604097127480 0.74177938348783 0.96075080022267 164.930 > 16 33 S 0.68160872903622 0.57202997682017 0.10483679410408 32.065 > 33 34 S 0.06981373864779 0.82290973367095 0.06640404660994 32.065 > 34 35 S 0.93018626135222 0.17709026632905 0.06640404660994 32.065 > 35 36 S 0.06981373864779 0.67709026632905 0.18359595339006 32.065 > 36 37 S 0.93018626135222 0.32290973367095 0.18359595339006 32.065 > 37 38 S 0.68160872903622 0.92797002317983 0.14516320589592 32.065 > 38 39 S 0.31839127096379 0.42797002317983 0.10483679410408 32.065 > 39 40 S 0.31839127096379 0.07202997682017 0.14516320589592 32.065 > 40 41 S 0.17391292799504 0.07912485583816 0.26637308784959 32.065 > 41 42 S 0.57912485583816 0.32608707200496 0.23362691215041 32.065 > 42 43 S 0.57202997682017 0.18160872903621 0.35483679410408 32.065 > 43 44 S 0.42087514416184 0.67391292799504 0.23362691215041 32.065 > 44 45 S 0.42797002317983 0.81839127096378 0.35483679410408 32.065 > 45 46 S 0.82608707200496 0.92087514416184 0.26637308784959 32.065 > 46 47 S 0.17709026632905 0.43018626135221 0.31640404660994 32.065 > 47 48 S 0.82290973367095 0.56981373864778 0.31640404660994 32.065 > 48 49 S 0.67709026632905 0.56981373864778 0.43359595339006 32.065 > 49 50 S 0.07202997682017 0.81839127096378 0.39516320589592 32.065 > 50 51 S 0.92797002317983 0.18160872903621 0.39516320589592 32.065 > 51 52 S 0.57912485583816 0.17391292799504 0.01637308784959 32.065 > 52 53 S 0.42087514416184 0.82608707200496 0.01637308784959 32.065 > 53 54 S 0.67391292799504 0.92087514416184 0.48362691215041 32.065 > 54 55 S 0.32290973367095 0.43018626135221 0.43359595339006 32.065 > 55 56 S 0.32608707200496 0.07912485583816 0.48362691215041 32.065 > 56 57 S 0.18160872903621 0.07202997682017 0.60483679410408 32.065 > 33 58 S 0.56981373864778 0.32290973367095 0.56640404660994 32.065 > 34 59 S 0.43018626135221 0.67709026632905 0.56640404660994 32.065 > 35 60 S 0.56981373864778 0.17709026632905 0.68359595339006 32.065 > 36 61 S 0.43018626135221 0.82290973367095 0.68359595339006 32.065 > 37 62 S 0.18160872903621 0.42797002317983 0.64516320589592 32.065 > 38 63 S 0.81839127096378 0.92797002317983 0.60483679410408 32.065 > 39 64 S 0.81839127096378 0.57202997682017 0.64516320589592 32.065 > 40 65 S 0.67391292799504 0.57912485583816 0.76637308784959 32.065 > 41 66 S 0.07912485583816 0.82608707200496 0.73362691215041 32.065 > 42 67 S 0.07202997682017 0.68160872903622 0.85483679410408 32.065 > 43 68 S 0.92087514416184 0.17391292799504 0.73362691215041 32.065 > 44 69 S 0.92797002317983 0.31839127096379 0.85483679410408 32.065 > 45 70 S 0.32608707200496 0.42087514416184 0.76637308784959 32.065 > 46 71 S 0.67709026632905 0.93018626135222 0.81640404660994 32.065 > 47 72 S 0.32290973367095 0.06981373864779 0.81640404660994 32.065 > 48 73 S 0.17709026632905 0.06981373864779 0.93359595339006 32.065 > 49 74 S 0.57202997682017 0.31839127096379 0.89516320589592 32.065 > 50 75 S 0.42797002317983 0.68160872903622 0.89516320589592 32.065 > 51 76 S 0.07912485583816 0.67391292799504 0.51637308784959 32.065 > 52 77 S 0.92087514416184 0.32608707200496 0.51637308784959 32.065 > 53 78 S 0.17391292799504 0.42087514416184 0.98362691215041 32.065 > 54 79 S 0.82290973367095 0.93018626135222 0.93359595339006 32.065 > 55 80 S 0.82608707200496 0.57912485583816 0.98362691215041 32.065 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7534976 0.0000000 0.0000000 0.0000000 8.7534976 0.0000000 0.0000000 0.0000000 8.7602183 -------------------------- Born effective charges -------------------------- 1 Ho 3.6331149 0.0894059 -0.0000000 -0.2642915 3.9270683 0.0000000 -0.0000000 0.0000000 4.1921169 2 Ho 4.2446140 -0.0000000 -0.0000000 0.0000000 4.1461419 -0.6755130 -0.0000000 -0.4757603 3.9933162 3 Ho 3.9829668 0.2812783 0.0625002 0.2793833 3.6817183 -0.0238737 -0.0055452 -0.1065250 3.7231839 4 Ho 3.6331149 -0.0894059 -0.0000000 0.2642915 3.9270683 0.0000000 -0.0000000 0.0000000 4.1921169 5 Ho 4.2446140 -0.0000000 -0.0000000 0.0000000 4.1461419 0.6755130 -0.0000000 0.4757603 3.9933162 6 Ho 3.9829668 0.2812783 -0.0625002 0.2793833 3.6817183 0.0238737 0.0055452 0.1065250 3.7231839 7 Ho 3.6817183 -0.2793833 0.0238737 -0.2812783 3.9829668 0.0625002 0.1065250 -0.0055452 3.7231839 8 Ho 4.1461419 -0.0000000 -0.6755130 0.0000000 4.2446140 0.0000000 -0.4757603 0.0000000 3.9933162 9 Ho 3.9270683 -0.2642915 -0.0000000 0.0894059 3.6331149 0.0000000 -0.0000000 0.0000000 4.1921169 10 Ho 4.1461419 -0.0000000 0.6755130 0.0000000 4.2446140 0.0000000 0.4757603 0.0000000 3.9933162 11 Ho 3.6817183 -0.2793833 -0.0238737 -0.2812783 3.9829668 -0.0625002 -0.1065250 0.0055452 3.7231839 12 Ho 3.9270683 0.2642915 -0.0000000 -0.0894059 3.6331149 0.0000000 -0.0000000 0.0000000 4.1921169 13 Ho 3.6817183 0.2793833 -0.0238737 0.2812783 3.9829668 0.0625002 -0.1065250 -0.0055452 3.7231839 14 Ho 3.9829668 -0.2812783 0.0625002 -0.2793833 3.6817183 0.0238737 -0.0055452 0.1065250 3.7231839 15 Ho 3.9829668 -0.2812783 -0.0625002 -0.2793833 3.6817183 -0.0238737 0.0055452 -0.1065250 3.7231839 16 Ho 3.6817183 0.2793833 0.0238737 0.2812783 3.9829668 -0.0625002 0.1065250 0.0055452 3.7231839 17 S -2.7143335 0.2211192 0.2095454 0.4130540 -2.8159662 0.2183189 0.2737027 0.4114572 -2.1119377 18 S -2.5661018 -0.1856779 -0.1468312 -0.2281110 -2.7226282 -0.2014806 -0.2590285 -0.1269581 -2.6712519 19 S -2.5661018 -0.1856779 0.1468312 -0.2281110 -2.7226282 0.2014806 0.2590285 0.1269581 -2.6712519 20 S -2.5661018 0.1856779 0.1468312 0.2281110 -2.7226282 -0.2014806 0.2590285 -0.1269581 -2.6712519 21 S -2.5661018 0.1856779 -0.1468312 0.2281110 -2.7226282 0.2014806 -0.2590285 0.1269581 -2.6712519 22 S -2.7143335 -0.2211192 -0.2095454 -0.4130540 -2.8159662 0.2183189 -0.2737027 0.4114572 -2.1119377 23 S -2.7143335 0.2211192 -0.2095454 0.4130540 -2.8159662 -0.2183189 -0.2737027 -0.4114572 -2.1119377 24 S -2.7143335 -0.2211192 0.2095454 -0.4130540 -2.8159662 -0.2183189 0.2737027 -0.4114572 -2.1119377 25 S -1.6972126 -0.0667925 -0.4720645 -0.1693061 -3.1239123 0.2688811 -0.3883383 0.4038778 -3.0327110 26 S -3.1239123 0.1693061 -0.2688811 0.0667925 -1.6972126 -0.4720645 -0.4038778 -0.3883383 -3.0327110 27 S -2.8159662 0.4130540 0.2183189 0.2211192 -2.7143335 0.2095454 0.4114572 0.2737027 -2.1119377 28 S -3.1239123 0.1693061 0.2688811 0.0667925 -1.6972126 0.4720645 0.4038778 0.3883383 -3.0327110 29 S -2.8159662 0.4130540 -0.2183189 0.2211192 -2.7143335 -0.2095454 -0.4114572 -0.2737027 -2.1119377 30 S -1.6972126 -0.0667925 0.4720645 -0.1693061 -3.1239123 -0.2688811 0.3883383 -0.4038778 -3.0327110 31 S -2.7226282 -0.2281110 0.2014806 -0.1856779 -2.5661018 0.1468312 0.1269581 0.2590285 -2.6712519 32 S -2.7226282 -0.2281110 -0.2014806 -0.1856779 -2.5661018 -0.1468312 -0.1269581 -0.2590285 -2.6712519 33 S -2.7226282 0.2281110 -0.2014806 0.1856779 -2.5661018 0.1468312 -0.1269581 0.2590285 -2.6712519 34 S -2.8159662 -0.4130540 -0.2183189 -0.2211192 -2.7143335 0.2095454 -0.4114572 0.2737027 -2.1119377 35 S -2.8159662 -0.4130540 0.2183189 -0.2211192 -2.7143335 -0.2095454 0.4114572 -0.2737027 -2.1119377 36 S -3.1239123 -0.1693061 0.2688811 -0.0667925 -1.6972126 -0.4720645 0.4038778 -0.3883383 -3.0327110 37 S -3.1239123 -0.1693061 -0.2688811 -0.0667925 -1.6972126 0.4720645 -0.4038778 0.3883383 -3.0327110 38 S -1.6972126 0.0667925 0.4720645 0.1693061 -3.1239123 0.2688811 0.3883383 0.4038778 -3.0327110 39 S -2.7226282 0.2281110 0.2014806 0.1856779 -2.5661018 -0.1468312 0.1269581 -0.2590285 -2.6712519 40 S -1.6972126 0.0667925 -0.4720645 0.1693061 -3.1239123 -0.2688811 -0.3883383 -0.4038778 -3.0327110 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 34, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 09:20:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:20:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.072295900000000 4.072295900000000 12.201935660000000 b 4.072295900000000 -4.072295900000000 12.201935660000000 c 4.072295900000000 4.072295900000000 -12.201935660000000 Atomic positions (fractional): 1 Ho 0.58404611776768 0.08404611776768 0.50000000000000 164.930 2 Ho 0.87500000000000 0.50741918295692 0.13241918295692 164.930 3 Ho 0.57470982894787 0.46897141673484 0.62217964523737 164.930 4 Ho 0.16595388223232 0.16595388223232 0.00000000000000 164.930 5 Ho 0.37500000000000 0.74258081704308 0.86758081704308 164.930 6 Ho 0.84679177149747 0.95253018371050 0.37782035476263 164.930 7 Ho 0.53102858326516 0.15320822850253 0.10573841221303 164.930 8 Ho 0.25741918295692 0.12500000000000 0.63241918295692 164.930 9 Ho 0.83404611776768 0.83404611776768 0.00000000000000 164.930 10 Ho 0.49258081704308 0.62500000000000 0.36758081704308 164.930 11 Ho 0.04746981628950 0.42529017105213 0.89426158778696 164.930 12 Ho 0.91595388223232 0.41595388223232 0.50000000000000 164.930 13 Ho 0.21897141673484 0.82470982894787 0.12217964523737 164.930 14 Ho 0.90320822850253 0.78102858326516 0.60573841221303 164.930 15 Ho 0.17529017105213 0.29746981628950 0.39426158778696 164.930 16 Ho 0.70253018371050 0.09679177149747 0.87782035476263 164.930 17 S 0.67686677092425 0.78644552314029 0.25363870585638 32.065 18 S 0.88931378028089 0.13621778525772 0.89272347231874 32.065 19 S 0.24349431293898 0.99659030796215 0.10727652768126 32.065 20 S 0.86068621971911 0.25340969203785 0.74690400497683 32.065 21 S 0.50650568706101 0.11378221474228 0.25309599502317 32.065 22 S 0.07313322907575 0.82677193493214 0.60957875221604 32.065 23 S 0.53280681728391 0.42322806506786 0.74636129414362 32.065 24 S 0.21719318271609 0.46355447685971 0.39042124778395 32.065 25 S 0.34549794368775 0.44028601584463 0.25303778383320 32.065 26 S 0.55971398415537 0.81275176798857 0.90521192784312 32.065 27 S 0.53644552314029 0.92686677092425 0.75363870585638 32.065 28 S 0.90753984014545 0.65450205631225 0.09478807215688 32.065 29 S 0.17322806506786 0.78280681728391 0.24636129414362 32.065 30 S 0.18724823201143 0.09246015985455 0.74696221616680 32.065 31 S 0.74659030796215 0.49349431293898 0.60727652768126 32.065 32 S 0.88621778525772 0.13931378028089 0.39272347231874 32.065 33 S 0.00340969203785 0.11068621971911 0.24690400497683 32.065 34 S 0.21355447685971 0.46719318271609 0.89042124778395 32.065 35 S 0.57677193493214 0.32313322907575 0.10957875221604 32.065 36 S 0.19028601584463 0.59549794368775 0.75303778383320 32.065 37 S 0.84246015985455 0.43724823201143 0.24696221616680 32.065 38 S 0.40450205631225 0.15753984014545 0.59478807215688 32.065 39 S 0.86378221474228 0.75650568706101 0.75309599502317 32.065 40 S 0.56275176798857 0.80971398415537 0.40521192784312 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.144591800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.144591800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403871320000000 Atomic positions (fractional): 1 Ho 0.00000000000000 0.50000000000000 0.08404611776768 164.930 > 1 2 Ho 0.38241918295692 0.75000000000000 0.12500000000000 164.930 > 2 3 Ho 0.25822061651217 0.36395902872520 0.21075080022267 164.930 > 3 4 Ho 0.00000000000000 0.00000000000000 0.16595388223232 164.930 > 4 5 Ho 0.61758081704308 0.25000000000000 0.12500000000000 164.930 > 5 6 Ho 0.74177938348783 0.63604097127480 0.21075080022267 164.930 > 6 7 Ho 0.86395902872520 0.24177938348783 0.28924919977733 164.930 > 7 8 Ho 0.75000000000000 0.88241918295692 0.37500000000000 164.930 > 8 9 Ho 0.50000000000000 0.50000000000000 0.33404611776768 164.930 > 9 10 Ho 0.25000000000000 0.11758081704308 0.37500000000000 164.930 > 10 11 Ho 0.13604097127480 0.75822061651217 0.28924919977733 164.930 > 11 12 Ho 0.00000000000000 0.50000000000000 0.41595388223232 164.930 > 12 13 Ho 0.36395902872520 0.75822061651217 0.46075080022267 164.930 > 13 14 Ho 0.74177938348783 0.86395902872520 0.03924919977733 164.930 > 14 15 Ho 0.25822061651217 0.13604097127480 0.03924919977733 164.930 > 15 16 Ho 0.63604097127480 0.24177938348783 0.46075080022267 164.930 > 16 17 Ho 0.50000000000000 0.00000000000000 0.58404611776768 164.930 > 1 18 Ho 0.88241918295692 0.25000000000000 0.62500000000000 164.930 > 2 19 Ho 0.75822061651217 0.86395902872520 0.71075080022267 164.930 > 3 20 Ho 0.50000000000000 0.50000000000000 0.66595388223232 164.930 > 4 21 Ho 0.11758081704308 0.75000000000000 0.62500000000000 164.930 > 5 22 Ho 0.24177938348783 0.13604097127480 0.71075080022267 164.930 > 6 23 Ho 0.36395902872520 0.74177938348783 0.78924919977733 164.930 > 7 24 Ho 0.25000000000000 0.38241918295692 0.87500000000000 164.930 > 8 25 Ho 0.00000000000000 0.00000000000000 0.83404611776768 164.930 > 9 26 Ho 0.75000000000000 0.61758081704308 0.87500000000000 164.930 > 10 27 Ho 0.63604097127480 0.25822061651217 0.78924919977733 164.930 > 11 28 Ho 0.50000000000000 0.00000000000000 0.91595388223232 164.930 > 12 29 Ho 0.86395902872520 0.25822061651217 0.96075080022267 164.930 > 13 30 Ho 0.24177938348783 0.36395902872520 0.53924919977733 164.930 > 14 31 Ho 0.75822061651217 0.63604097127480 0.53924919977733 164.930 > 15 32 Ho 0.13604097127480 0.74177938348783 0.96075080022267 164.930 > 16 33 S 0.68160872903622 0.57202997682017 0.10483679410408 32.065 > 33 34 S 0.06981373864779 0.82290973367095 0.06640404660994 32.065 > 34 35 S 0.93018626135222 0.17709026632905 0.06640404660994 32.065 > 35 36 S 0.06981373864779 0.67709026632905 0.18359595339006 32.065 > 36 37 S 0.93018626135222 0.32290973367095 0.18359595339006 32.065 > 37 38 S 0.68160872903622 0.92797002317983 0.14516320589592 32.065 > 38 39 S 0.31839127096379 0.42797002317983 0.10483679410408 32.065 > 39 40 S 0.31839127096379 0.07202997682017 0.14516320589592 32.065 > 40 41 S 0.17391292799504 0.07912485583816 0.26637308784959 32.065 > 41 42 S 0.57912485583816 0.32608707200496 0.23362691215041 32.065 > 42 43 S 0.57202997682017 0.18160872903621 0.35483679410408 32.065 > 43 44 S 0.42087514416184 0.67391292799504 0.23362691215041 32.065 > 44 45 S 0.42797002317983 0.81839127096378 0.35483679410408 32.065 > 45 46 S 0.82608707200496 0.92087514416184 0.26637308784959 32.065 > 46 47 S 0.17709026632905 0.43018626135221 0.31640404660994 32.065 > 47 48 S 0.82290973367095 0.56981373864778 0.31640404660994 32.065 > 48 49 S 0.67709026632905 0.56981373864778 0.43359595339006 32.065 > 49 50 S 0.07202997682017 0.81839127096378 0.39516320589592 32.065 > 50 51 S 0.92797002317983 0.18160872903621 0.39516320589592 32.065 > 51 52 S 0.57912485583816 0.17391292799504 0.01637308784959 32.065 > 52 53 S 0.42087514416184 0.82608707200496 0.01637308784959 32.065 > 53 54 S 0.67391292799504 0.92087514416184 0.48362691215041 32.065 > 54 55 S 0.32290973367095 0.43018626135221 0.43359595339006 32.065 > 55 56 S 0.32608707200496 0.07912485583816 0.48362691215041 32.065 > 56 57 S 0.18160872903621 0.07202997682017 0.60483679410408 32.065 > 33 58 S 0.56981373864778 0.32290973367095 0.56640404660994 32.065 > 34 59 S 0.43018626135221 0.67709026632905 0.56640404660994 32.065 > 35 60 S 0.56981373864778 0.17709026632905 0.68359595339006 32.065 > 36 61 S 0.43018626135221 0.82290973367095 0.68359595339006 32.065 > 37 62 S 0.18160872903621 0.42797002317983 0.64516320589592 32.065 > 38 63 S 0.81839127096378 0.92797002317983 0.60483679410408 32.065 > 39 64 S 0.81839127096378 0.57202997682017 0.64516320589592 32.065 > 40 65 S 0.67391292799504 0.57912485583816 0.76637308784959 32.065 > 41 66 S 0.07912485583816 0.82608707200496 0.73362691215041 32.065 > 42 67 S 0.07202997682017 0.68160872903622 0.85483679410408 32.065 > 43 68 S 0.92087514416184 0.17391292799504 0.73362691215041 32.065 > 44 69 S 0.92797002317983 0.31839127096379 0.85483679410408 32.065 > 45 70 S 0.32608707200496 0.42087514416184 0.76637308784959 32.065 > 46 71 S 0.67709026632905 0.93018626135222 0.81640404660994 32.065 > 47 72 S 0.32290973367095 0.06981373864779 0.81640404660994 32.065 > 48 73 S 0.17709026632905 0.06981373864779 0.93359595339006 32.065 > 49 74 S 0.57202997682017 0.31839127096379 0.89516320589592 32.065 > 50 75 S 0.42797002317983 0.68160872903622 0.89516320589592 32.065 > 51 76 S 0.07912485583816 0.67391292799504 0.51637308784959 32.065 > 52 77 S 0.92087514416184 0.32608707200496 0.51637308784959 32.065 > 53 78 S 0.17391292799504 0.42087514416184 0.98362691215041 32.065 > 54 79 S 0.82290973367095 0.93018626135222 0.93359595339006 32.065 > 55 80 S 0.82608707200496 0.57912485583816 0.98362691215041 32.065 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.7534976 0.0000000 0.0000000 0.0000000 8.7534976 0.0000000 0.0000000 0.0000000 8.7602183 -------------------------- Born effective charges -------------------------- 1 Ho 3.6331149 0.0894059 -0.0000000 -0.2642915 3.9270683 0.0000000 -0.0000000 0.0000000 4.1921169 2 Ho 4.2446140 -0.0000000 -0.0000000 0.0000000 4.1461419 -0.6755130 -0.0000000 -0.4757603 3.9933162 3 Ho 3.9829668 0.2812783 0.0625002 0.2793833 3.6817183 -0.0238737 -0.0055452 -0.1065250 3.7231839 4 Ho 3.6331149 -0.0894059 -0.0000000 0.2642915 3.9270683 0.0000000 -0.0000000 0.0000000 4.1921169 5 Ho 4.2446140 -0.0000000 -0.0000000 0.0000000 4.1461419 0.6755130 -0.0000000 0.4757603 3.9933162 6 Ho 3.9829668 0.2812783 -0.0625002 0.2793833 3.6817183 0.0238737 0.0055452 0.1065250 3.7231839 7 Ho 3.6817183 -0.2793833 0.0238737 -0.2812783 3.9829668 0.0625002 0.1065250 -0.0055452 3.7231839 8 Ho 4.1461419 -0.0000000 -0.6755130 0.0000000 4.2446140 0.0000000 -0.4757603 0.0000000 3.9933162 9 Ho 3.9270683 -0.2642915 -0.0000000 0.0894059 3.6331149 0.0000000 -0.0000000 0.0000000 4.1921169 10 Ho 4.1461419 -0.0000000 0.6755130 0.0000000 4.2446140 0.0000000 0.4757603 0.0000000 3.9933162 11 Ho 3.6817183 -0.2793833 -0.0238737 -0.2812783 3.9829668 -0.0625002 -0.1065250 0.0055452 3.7231839 12 Ho 3.9270683 0.2642915 -0.0000000 -0.0894059 3.6331149 0.0000000 -0.0000000 0.0000000 4.1921169 13 Ho 3.6817183 0.2793833 -0.0238737 0.2812783 3.9829668 0.0625002 -0.1065250 -0.0055452 3.7231839 14 Ho 3.9829668 -0.2812783 0.0625002 -0.2793833 3.6817183 0.0238737 -0.0055452 0.1065250 3.7231839 15 Ho 3.9829668 -0.2812783 -0.0625002 -0.2793833 3.6817183 -0.0238737 0.0055452 -0.1065250 3.7231839 16 Ho 3.6817183 0.2793833 0.0238737 0.2812783 3.9829668 -0.0625002 0.1065250 0.0055452 3.7231839 17 S -2.7143335 0.2211192 0.2095454 0.4130540 -2.8159662 0.2183189 0.2737027 0.4114572 -2.1119377 18 S -2.5661018 -0.1856779 -0.1468312 -0.2281110 -2.7226282 -0.2014806 -0.2590285 -0.1269581 -2.6712519 19 S -2.5661018 -0.1856779 0.1468312 -0.2281110 -2.7226282 0.2014806 0.2590285 0.1269581 -2.6712519 20 S -2.5661018 0.1856779 0.1468312 0.2281110 -2.7226282 -0.2014806 0.2590285 -0.1269581 -2.6712519 21 S -2.5661018 0.1856779 -0.1468312 0.2281110 -2.7226282 0.2014806 -0.2590285 0.1269581 -2.6712519 22 S -2.7143335 -0.2211192 -0.2095454 -0.4130540 -2.8159662 0.2183189 -0.2737027 0.4114572 -2.1119377 23 S -2.7143335 0.2211192 -0.2095454 0.4130540 -2.8159662 -0.2183189 -0.2737027 -0.4114572 -2.1119377 24 S -2.7143335 -0.2211192 0.2095454 -0.4130540 -2.8159662 -0.2183189 0.2737027 -0.4114572 -2.1119377 25 S -1.6972126 -0.0667925 -0.4720645 -0.1693061 -3.1239123 0.2688811 -0.3883383 0.4038778 -3.0327110 26 S -3.1239123 0.1693061 -0.2688811 0.0667925 -1.6972126 -0.4720645 -0.4038778 -0.3883383 -3.0327110 27 S -2.8159662 0.4130540 0.2183189 0.2211192 -2.7143335 0.2095454 0.4114572 0.2737027 -2.1119377 28 S -3.1239123 0.1693061 0.2688811 0.0667925 -1.6972126 0.4720645 0.4038778 0.3883383 -3.0327110 29 S -2.8159662 0.4130540 -0.2183189 0.2211192 -2.7143335 -0.2095454 -0.4114572 -0.2737027 -2.1119377 30 S -1.6972126 -0.0667925 0.4720645 -0.1693061 -3.1239123 -0.2688811 0.3883383 -0.4038778 -3.0327110 31 S -2.7226282 -0.2281110 0.2014806 -0.1856779 -2.5661018 0.1468312 0.1269581 0.2590285 -2.6712519 32 S -2.7226282 -0.2281110 -0.2014806 -0.1856779 -2.5661018 -0.1468312 -0.1269581 -0.2590285 -2.6712519 33 S -2.7226282 0.2281110 -0.2014806 0.1856779 -2.5661018 0.1468312 -0.1269581 0.2590285 -2.6712519 34 S -2.8159662 -0.4130540 -0.2183189 -0.2211192 -2.7143335 0.2095454 -0.4114572 0.2737027 -2.1119377 35 S -2.8159662 -0.4130540 0.2183189 -0.2211192 -2.7143335 -0.2095454 0.4114572 -0.2737027 -2.1119377 36 S -3.1239123 -0.1693061 0.2688811 -0.0667925 -1.6972126 -0.4720645 0.4038778 -0.3883383 -3.0327110 37 S -3.1239123 -0.1693061 -0.2688811 -0.0667925 -1.6972126 0.4720645 -0.4038778 0.3883383 -3.0327110 38 S -1.6972126 0.0667925 0.4720645 0.1693061 -3.1239123 0.2688811 0.3883383 0.4038778 -3.0327110 39 S -2.7226282 0.2281110 0.2014806 0.1856779 -2.5661018 -0.1468312 0.1269581 -0.2590285 -2.6712519 40 S -1.6972126 0.0667925 -0.4720645 0.1693061 -3.1239123 -0.2688811 -0.3883383 -0.4038778 -3.0327110 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] 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: 0.45, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.775 ( -0.000 -0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 -0.000 0.000) 0.000 2.085 ( 0.000 -0.000 0.000) 0.000 2.104 ( 0.000 -0.000 0.000) 0.000 2.104 ( -0.000 0.000 0.000) 0.000 2.149 ( 0.000 -0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 -0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 -0.000 0.000) 0.000 2.582 ( 0.000 -0.000 0.000) 0.000 2.624 ( 0.000 -0.000 0.000) 0.000 2.640 ( 0.000 -0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 -0.000 0.000) 0.000 2.913 ( 0.000 -0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 -0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 -0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 -0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 -0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 -0.000 0.000) 0.000 3.916 ( 0.000 -0.000 0.000) 0.000 3.937 ( 0.000 -0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 -0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 5.207 ( 0.000 0.000 0.000) 0.000 5.357 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 -0.000 0.000) 0.000 5.618 ( 0.000 0.000 0.000) 0.000 5.618 ( 0.000 -0.000 0.000) 0.000 5.715 ( 0.000 -0.000 0.000) 0.000 5.777 ( 0.000 -0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 -0.000 0.000) 0.000 5.996 ( 0.000 0.000 0.000) 0.000 5.996 ( 0.000 -0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.261 ( -0.000 0.000 0.000) 0.000 6.261 ( 0.000 0.000 0.000) 0.000 6.315 ( 0.000 0.000 0.000) 0.000 6.315 ( 0.000 -0.000 0.000) 0.000 6.541 ( 0.000 -0.000 0.000) 0.000 6.541 ( 0.000 -0.000 0.000) 0.000 6.725 ( 0.000 -0.000 0.000) 0.000 6.818 ( 0.000 -0.000 0.000) 0.000 6.827 ( 0.000 0.000 0.000) 0.000 6.841 ( -0.000 -0.000 0.000) 0.000 6.841 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 -0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 6.914 ( 0.000 -0.000 0.000) 0.000 7.166 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 -0.000 0.000) 0.000 7.311 ( 0.000 0.000 0.000) 0.000 7.311 ( 0.000 -0.000 0.000) 0.000 7.313 ( 0.000 -0.000 0.000) 0.000 7.351 ( 0.000 -0.000 0.000) 0.000 7.351 ( -0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 7.516 ( 0.000 0.000 0.000) 0.000 7.658 ( 0.000 -0.000 0.000) 0.000 7.694 ( 0.000 -0.000 0.000) 0.000 7.694 ( -0.000 0.000 0.000) 0.000 7.694 ( 0.000 0.000 0.000) 0.000 7.770 ( 0.000 0.000 0.000) 0.000 8.011 ( 0.000 -0.000 0.000) 0.000 8.011 ( 0.000 -0.000 0.000) 0.000 8.160 ( 0.000 0.000 0.000) 0.000 8.295 ( 0.000 0.000 0.000) 0.000 8.379 ( 0.000 0.000 0.000) 0.000 8.408 ( 0.000 0.000 0.000) 0.000 8.408 ( 0.000 -0.000 0.000) 0.000 8.535 ( 0.000 0.000 0.000) 0.000 8.581 ( 0.000 -0.000 0.000) 0.000 8.677 ( 0.000 0.000 0.000) 0.000 8.771 ( 0.000 0.000 0.000) 0.000 8.998 ( 0.000 0.000 0.000) 0.000 9.169 ( 0.000 -0.000 0.000) 0.000 9.184 ( 0.000 -0.000 0.000) 0.000 9.184 ( 0.000 0.000 0.000) 0.000 9.201 ( 0.000 -0.000 0.000) 0.000 9.233 ( 0.000 -0.000 0.000) 0.000 9.305 ( 0.000 0.000 0.000) 0.000 9.308 ( 0.000 -0.000 0.000) 0.000 9.308 ( 0.000 -0.000 0.000) 0.000 9.426 ( 0.000 0.000 0.000) 0.000 9.453 ( 0.000 -0.000 0.000) 0.000 9.533 ( -0.000 -0.000 0.000) 0.000 9.533 ( 0.000 0.000 0.000) 0.000 9.541 ( 0.000 -0.000 0.000) 0.000 9.897 ( 0.000 -0.000 0.000) 0.000 9.936 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -0.000 -0.000 -0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 -0.000 -0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.096 ( -0.000 -0.000 -0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 -0.000 -0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 -0.000 -0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.496 ( -0.000 -0.000 -0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 -0.000 -0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.834 ( -0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 -0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.069 ( -0.000 0.000 0.000) 0.000 3.115 ( 0.000 -0.000 -0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 -0.000 -0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.480 ( -0.000 0.000 0.000) 0.000 3.556 ( 0.000 -0.000 -0.000) 0.000 3.556 ( -0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 -0.000 -0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 -0.000 0.000) 0.000 3.847 ( -0.000 0.000 0.000) 0.000 4.007 ( 0.000 -0.000 -0.000) 0.000 4.031 ( -0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.128 ( -0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 -0.000 0.000) 0.000 5.315 ( -0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 0.000 0.000) 0.000 5.689 ( 0.000 -0.000 -0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.752 ( -0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.855 ( 0.000 -0.000 -0.000) 0.000 5.967 ( 0.000 0.000 0.000) 0.000 6.041 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 -0.000 -0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.340 ( 0.000 0.000 0.000) 0.000 6.366 ( 0.000 -0.000 -0.000) 0.000 6.377 ( -0.000 0.000 0.000) 0.000 6.480 ( 0.000 0.000 0.000) 0.000 6.676 ( 0.000 0.000 0.000) 0.000 6.682 ( -0.000 0.000 0.000) 0.000 6.737 ( 0.000 0.000 0.000) 0.000 6.907 ( 0.000 -0.000 -0.000) 0.000 6.917 ( -0.000 0.000 0.000) 0.000 6.983 ( 0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.125 ( 0.000 -0.000 -0.000) 0.000 7.187 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.381 ( 0.000 -0.000 -0.000) 0.000 7.395 ( 0.000 0.000 0.000) 0.000 7.418 ( 0.000 -0.000 -0.000) 0.000 7.477 ( 0.000 0.000 0.000) 0.000 7.515 ( 0.000 0.000 0.000) 0.000 7.690 ( 0.000 0.000 0.000) 0.000 7.842 ( -0.000 -0.000 -0.000) 0.000 7.849 ( 0.000 0.000 0.000) 0.000 7.984 ( 0.000 0.000 0.000) 0.000 8.084 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.146 ( 0.000 0.000 0.000) 0.000 8.264 ( 0.000 0.000 0.000) 0.000 8.386 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.506 ( 0.000 0.000 0.000) 0.000 8.520 ( -0.000 -0.000 -0.000) 0.000 8.540 ( -0.000 -0.000 -0.000) 0.000 8.636 ( 0.000 0.000 0.000) 0.000 8.638 ( -0.000 -0.000 -0.000) 0.000 8.708 ( 0.000 0.000 0.000) 0.000 8.873 ( 0.000 0.000 0.000) 0.000 8.926 ( 0.000 -0.000 -0.000) 0.000 8.965 ( 0.000 0.000 0.000) 0.000 8.985 ( 0.000 0.000 0.000) 0.000 9.032 ( -0.000 0.000 0.000) 0.000 9.131 ( 0.000 0.000 0.000) 0.000 9.234 ( 0.000 0.000 0.000) 0.000 9.284 ( 0.000 0.000 0.000) 0.000 9.299 ( -0.000 0.000 -0.000) 0.000 9.343 ( 0.000 0.000 0.000) 0.000 9.448 ( 0.000 0.000 0.000) 0.000 9.541 ( 0.000 0.000 0.000) 0.000 9.616 ( 0.000 0.000 0.000) 0.000 9.648 ( 0.000 0.000 0.000) 0.000 9.760 ( 0.000 0.000 0.000) 0.000 9.761 ( -0.000 -0.000 -0.000) 0.000 9.788 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 16.258 16.258 0.000) 22.993 0.714 ( 16.235 16.235 0.000) 22.960 1.145 ( 25.047 25.047 0.000) 35.422 1.536 ( -1.431 -1.431 0.000) 2.024 1.687 ( -0.637 -0.637 -0.000) 0.901 1.734 ( 2.855 2.855 0.000) 4.037 1.857 ( 0.993 0.993 0.000) 1.404 1.940 ( 1.651 1.651 -0.000) 2.335 1.992 ( -2.107 -2.107 0.000) 2.980 2.020 ( -3.853 -3.853 0.000) 5.449 2.078 ( -0.370 -0.370 0.000) 0.523 2.135 ( -0.095 -0.095 0.000) 0.134 2.146 ( -1.301 -1.301 0.000) 1.840 2.160 ( 5.529 5.529 0.000) 7.818 2.294 ( 0.755 0.755 0.000) 1.068 2.329 ( -1.261 -1.261 0.000) 1.783 2.360 ( 1.623 1.623 0.000) 2.295 2.418 ( -0.660 -0.660 0.000) 0.934 2.478 ( 0.544 0.544 0.000) 0.769 2.498 ( -0.108 -0.108 0.000) 0.153 2.611 ( 0.841 0.841 0.000) 1.189 2.660 ( 2.381 2.381 -0.000) 3.367 2.680 ( 2.716 2.716 0.000) 3.841 2.756 ( 4.563 4.563 0.000) 6.453 2.860 ( 6.398 6.398 0.000) 9.048 2.900 ( -0.037 -0.037 0.000) 0.052 2.958 ( 1.453 1.453 0.000) 2.055 2.979 ( -0.065 -0.065 0.000) 0.092 3.011 ( 3.879 3.879 0.000) 5.486 3.046 ( -0.855 -0.855 0.000) 1.209 3.170 ( 1.706 1.706 0.000) 2.412 3.273 ( -0.725 -0.725 0.000) 1.025 3.291 ( -1.062 -1.062 0.000) 1.501 3.364 ( 3.684 3.684 0.000) 5.210 3.398 ( -2.062 -2.062 0.000) 2.917 3.455 ( -1.867 -1.867 0.000) 2.641 3.523 ( 1.046 1.046 0.000) 1.479 3.545 ( -0.892 -0.892 0.000) 1.261 3.556 ( -1.748 -1.748 0.000) 2.473 3.705 ( 2.742 2.742 0.000) 3.878 3.729 ( 0.158 0.158 -0.000) 0.223 3.794 ( -2.595 -2.595 0.000) 3.669 3.799 ( -0.299 -0.299 0.000) 0.423 3.883 ( 1.259 1.259 0.000) 1.781 3.933 ( 0.147 0.147 0.000) 0.208 3.950 ( 0.086 0.086 0.000) 0.121 4.009 ( -1.036 -1.036 -0.000) 1.465 4.265 ( -2.018 -2.018 0.000) 2.854 4.630 ( -0.225 -0.225 0.000) 0.318 4.713 ( -1.207 -1.207 0.000) 1.707 4.805 ( 0.448 0.448 0.000) 0.633 4.855 ( 0.522 0.522 0.000) 0.738 5.219 ( 0.202 0.202 0.000) 0.285 5.298 ( -2.616 -2.616 -0.000) 3.699 5.511 ( -1.919 -1.919 -0.000) 2.714 5.532 ( -4.566 -4.566 0.000) 6.457 5.690 ( 0.777 0.777 0.000) 1.098 5.697 ( -0.304 -0.304 0.000) 0.430 5.768 ( -1.121 -1.121 0.000) 1.585 5.877 ( -1.928 -1.928 0.000) 2.726 5.880 ( 0.559 0.559 0.000) 0.791 5.909 ( -1.133 -1.133 0.000) 1.603 6.046 ( -3.825 -3.825 0.000) 5.410 6.088 ( -1.856 -1.856 0.000) 2.625 6.112 ( -1.423 -1.423 0.000) 2.013 6.228 ( -1.290 -1.290 0.000) 1.825 6.233 ( -2.268 -2.268 0.000) 3.208 6.275 ( -1.364 -1.364 0.000) 1.929 6.299 ( -0.446 -0.446 0.000) 0.631 6.488 ( -4.041 -4.041 0.000) 5.716 6.599 ( -5.463 -5.463 0.000) 7.725 6.613 ( -6.255 -6.255 0.000) 8.846 6.679 ( -4.990 -4.990 0.000) 7.057 6.720 ( -6.257 -6.257 0.000) 8.849 6.801 ( -4.764 -4.764 0.000) 6.738 6.812 ( -0.602 -0.602 0.000) 0.852 6.949 ( 5.150 5.150 0.000) 7.284 6.957 ( -0.538 -0.538 0.000) 0.761 7.060 ( -3.508 -3.508 0.000) 4.961 7.135 ( -1.793 -1.793 0.000) 2.536 7.199 ( -2.894 -2.894 0.000) 4.093 7.248 ( -0.035 -0.035 0.000) 0.050 7.357 ( 1.783 1.783 0.000) 2.521 7.390 ( 0.037 0.037 0.000) 0.052 7.397 ( 1.855 1.855 0.000) 2.624 7.458 ( 1.489 1.489 0.000) 2.106 7.577 ( 4.259 4.259 0.000) 6.024 7.708 ( 1.427 1.427 0.000) 2.018 7.765 ( 3.541 3.541 0.000) 5.008 7.858 ( 5.210 5.210 0.000) 7.369 7.866 ( 2.617 2.617 0.000) 3.701 7.928 ( 8.403 8.403 0.000) 11.883 8.045 ( 3.196 3.196 0.000) 4.520 8.091 ( 4.306 4.306 0.000) 6.089 8.245 ( 2.421 2.421 0.000) 3.423 8.304 ( 5.781 5.781 0.000) 8.175 8.342 ( 0.433 0.433 0.000) 0.612 8.422 ( 2.322 2.322 -0.000) 3.284 8.422 ( 0.701 0.701 0.000) 0.991 8.581 ( -0.399 -0.399 0.000) 0.564 8.597 ( 1.781 1.781 0.000) 2.519 8.656 ( -1.603 -1.603 0.000) 2.267 8.725 ( 2.457 2.457 0.000) 3.474 8.849 ( 2.296 2.296 0.000) 3.247 8.948 ( -2.891 -2.891 0.000) 4.088 9.041 ( -2.679 -2.679 0.000) 3.789 9.091 ( -3.567 -3.567 0.000) 5.044 9.145 ( -3.456 -3.456 0.000) 4.888 9.161 ( -2.451 -2.451 0.000) 3.467 9.256 ( -1.372 -1.372 0.000) 1.940 9.309 ( -0.072 -0.072 0.000) 0.102 9.346 ( -2.656 -2.656 0.000) 3.756 9.371 ( 1.379 1.379 0.000) 1.950 9.423 ( -1.521 -1.521 0.000) 2.151 9.494 ( 0.911 0.911 0.000) 1.288 9.545 ( 1.267 1.267 -0.000) 1.792 9.605 ( 2.021 2.021 0.000) 2.858 9.631 ( 0.180 0.180 0.000) 0.255 9.863 ( -1.506 -1.506 0.000) 2.130 9.883 ( -2.231 -2.231 0.000) 3.155 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -11.439 12.301 -7.074) 18.227 1.164 ( -14.614 7.421 -7.347) 17.961 1.452 ( 0.250 4.688 2.819) 5.476 1.587 ( -3.786 5.379 6.235) 9.063 1.677 ( -0.643 1.030 0.881) 1.500 1.770 ( 1.512 -1.243 1.438) 2.428 1.857 ( 0.916 1.909 4.679) 5.136 1.901 ( -0.330 2.459 -3.789) 4.529 1.974 ( 4.136 0.084 0.416) 4.158 2.002 ( -1.433 0.368 -5.093) 5.304 2.041 ( -3.180 3.623 -2.312) 5.347 2.144 ( 0.151 0.519 -3.964) 4.000 2.191 ( -2.082 0.736 -1.433) 2.632 2.253 ( -2.698 -1.729 -0.017) 3.204 2.311 ( 0.787 0.342 0.337) 0.922 2.352 ( -0.427 1.958 -0.522) 2.071 2.387 ( -1.925 4.443 -0.965) 4.937 2.469 ( -3.908 -4.247 -0.456) 5.790 2.507 ( -5.409 0.589 -1.674) 5.692 2.562 ( -2.818 -0.032 -3.194) 4.260 2.662 ( -4.122 0.089 1.451) 4.371 2.689 ( -0.917 2.309 -0.063) 2.485 2.745 ( -1.373 0.782 1.878) 2.454 2.833 ( -3.761 0.821 0.207) 3.856 2.879 ( -2.201 2.484 2.074) 3.914 2.927 ( -1.404 3.926 0.131) 4.171 2.966 ( -0.836 3.415 2.183) 4.139 2.998 ( -0.183 -1.127 1.317) 1.743 3.049 ( -1.808 1.802 2.109) 3.311 3.081 ( -1.102 -0.764 0.237) 1.361 3.143 ( -2.330 3.403 4.837) 6.357 3.207 ( -1.568 -0.163 2.999) 3.388 3.270 ( -0.216 1.343 -0.102) 1.364 3.310 ( 2.095 1.611 0.801) 2.761 3.335 ( -0.678 -0.848 3.759) 3.912 3.439 ( -0.616 1.536 -0.014) 1.655 3.492 ( 0.994 0.281 -0.660) 1.226 3.569 ( 1.276 0.237 -0.427) 1.367 3.620 ( 2.683 1.083 0.878) 3.024 3.675 ( -1.836 0.072 -1.498) 2.371 3.723 ( 2.638 0.780 -0.664) 2.830 3.772 ( 0.666 0.694 -0.677) 1.177 3.835 ( 1.101 1.271 -3.345) 3.744 3.913 ( 3.081 0.736 -1.449) 3.483 3.958 ( -1.114 -2.479 0.308) 2.736 3.993 ( 0.022 -1.903 -2.552) 3.183 4.025 ( -2.748 -1.620 -2.734) 4.201 4.181 ( 2.908 -1.027 2.958) 4.273 4.614 ( 0.401 -0.563 0.142) 0.706 4.669 ( 0.512 -1.529 1.298) 2.070 4.824 ( 0.479 3.120 -0.090) 3.158 4.854 ( 0.263 2.823 -1.045) 3.022 5.233 ( -1.415 -1.937 0.210) 2.408 5.290 ( -1.974 -6.931 0.911) 7.264 5.401 ( 6.048 -2.774 0.384) 6.665 5.488 ( 2.159 -6.347 -0.904) 6.765 5.674 ( 0.589 -0.818 0.758) 1.261 5.689 ( -0.201 -0.042 1.892) 1.903 5.738 ( 2.190 0.061 -0.852) 2.351 5.819 ( 2.025 -2.171 0.301) 2.984 5.845 ( 3.230 2.700 -0.443) 4.232 5.893 ( 2.145 1.013 -0.200) 2.381 5.962 ( 2.287 -1.056 -2.566) 3.596 6.029 ( -0.458 0.797 0.026) 0.920 6.116 ( 3.542 -4.897 -0.684) 6.083 6.163 ( -1.013 -1.886 1.352) 2.532 6.206 ( 0.131 -3.095 1.151) 3.304 6.276 ( -1.026 -2.230 0.894) 2.613 6.327 ( 2.905 -2.746 -0.112) 3.999 6.365 ( 4.544 -5.891 0.262) 7.444 6.444 ( 4.938 -1.679 -0.434) 5.234 6.496 ( 7.202 -3.570 0.084) 8.038 6.573 ( 0.173 -5.493 1.585) 5.720 6.653 ( 1.147 -6.260 -0.053) 6.364 6.712 ( 4.055 -3.687 -0.393) 5.495 6.832 ( 0.026 -4.519 0.597) 4.558 6.929 ( 3.188 -2.064 -0.090) 3.799 6.956 ( 1.654 -4.139 0.258) 4.465 7.029 ( -1.253 3.795 -1.842) 4.401 7.154 ( 0.992 -1.750 -0.501) 2.073 7.206 ( -1.669 1.832 -0.912) 2.640 7.264 ( -2.361 0.881 -0.907) 2.678 7.340 ( 0.315 2.171 3.717) 4.317 7.402 ( 0.477 1.701 -1.298) 2.192 7.424 ( -1.936 0.967 0.056) 2.164 7.460 ( -2.146 0.521 1.175) 2.501 7.623 ( 1.637 5.983 0.917) 6.270 7.726 ( -0.994 2.518 -3.500) 4.425 7.877 ( -3.205 4.091 0.634) 5.235 7.931 ( -1.173 1.806 -1.439) 2.590 7.951 ( -4.252 4.381 0.861) 6.166 8.068 ( -6.001 6.530 -0.766) 8.902 8.152 ( -4.995 3.308 1.121) 6.095 8.164 ( -1.699 4.840 1.585) 5.369 8.293 ( 0.733 4.975 1.263) 5.185 8.328 ( -6.068 2.299 -1.912) 6.765 8.435 ( -2.998 0.988 -0.426) 3.185 8.495 ( -1.112 1.512 -1.938) 2.698 8.507 ( -3.192 2.951 -2.724) 5.130 8.544 ( 0.425 -1.679 2.225) 2.820 8.596 ( 0.989 2.023 -1.069) 2.493 8.655 ( -0.141 1.142 0.510) 1.258 8.796 ( -1.913 -1.498 -0.072) 2.431 8.853 ( 2.886 0.420 -0.041) 2.917 8.913 ( -0.267 -0.873 -0.549) 1.065 8.978 ( 3.156 -2.391 0.778) 4.035 9.013 ( 5.071 -2.909 -0.974) 5.926 9.066 ( 3.583 -2.522 -1.216) 4.547 9.122 ( 1.357 -3.076 0.024) 3.362 9.210 ( -0.163 0.283 0.799) 0.863 9.263 ( 1.205 0.378 1.071) 1.656 9.310 ( 1.272 -2.495 -0.264) 2.813 9.362 ( 2.502 -1.186 0.502) 2.814 9.412 ( -0.044 -3.207 0.613) 3.265 9.517 ( -2.147 0.112 0.041) 2.150 9.580 ( -1.453 -0.374 2.387) 2.820 9.624 ( -2.823 1.638 -1.465) 3.578 9.685 ( -3.746 1.100 -0.171) 3.908 9.811 ( 3.606 -1.108 -0.124) 3.774 9.834 ( 2.853 -1.916 0.112) 3.439 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 11.801 11.801 0.000) 16.689 1.306 ( 13.520 13.520 0.000) 19.120 1.566 ( 2.048 2.048 0.000) 2.897 1.662 ( 1.131 1.131 0.000) 1.599 1.757 ( 3.796 3.796 0.000) 5.369 1.830 ( -0.319 -0.319 -0.000) 0.452 1.865 ( -3.002 -3.002 0.000) 4.245 1.880 ( -2.925 -2.925 0.000) 4.136 1.942 ( 0.053 0.053 0.000) 0.075 2.034 ( -0.319 -0.319 0.000) 0.450 2.122 ( 0.858 0.858 0.000) 1.213 2.169 ( -4.501 -4.501 0.000) 6.365 2.202 ( 7.914 7.914 0.000) 11.192 2.217 ( 5.764 5.764 0.000) 8.152 2.281 ( -2.184 -2.184 -0.000) 3.088 2.357 ( 3.631 3.631 0.000) 5.135 2.372 ( -2.260 -2.260 0.000) 3.197 2.456 ( -1.134 -1.134 0.000) 1.604 2.534 ( 2.945 2.945 0.000) 4.165 2.553 ( 7.509 7.509 0.000) 10.620 2.713 ( 3.849 3.849 0.000) 5.443 2.750 ( 1.531 1.531 0.000) 2.165 2.774 ( 2.030 2.030 0.000) 2.871 2.871 ( 0.274 0.274 0.000) 0.388 2.909 ( -1.618 -1.618 0.000) 2.288 2.963 ( -1.594 -1.594 0.000) 2.254 3.002 ( 0.111 0.111 0.000) 0.157 3.031 ( 2.339 2.339 0.000) 3.308 3.109 ( 2.774 2.774 0.000) 3.923 3.123 ( 3.312 3.312 0.000) 4.684 3.187 ( -5.087 -5.087 0.000) 7.194 3.219 ( 1.775 1.775 -0.000) 2.510 3.277 ( 1.253 1.253 -0.000) 1.772 3.395 ( -4.404 -4.404 0.000) 6.228 3.420 ( 4.869 4.869 0.000) 6.885 3.491 ( 2.894 2.894 0.000) 4.092 3.529 ( 1.507 1.507 0.000) 2.131 3.581 ( 3.619 3.619 0.000) 5.119 3.651 ( 2.680 2.680 0.000) 3.790 3.656 ( -3.530 -3.530 -0.000) 4.991 3.749 ( 2.671 2.671 0.000) 3.778 3.794 ( 0.842 0.842 0.000) 1.191 3.802 ( 0.255 0.255 0.000) 0.361 3.869 ( -2.429 -2.429 0.000) 3.435 3.908 ( -1.345 -1.345 0.000) 1.903 3.933 ( -0.484 -0.484 0.000) 0.684 3.944 ( -1.843 -1.843 0.000) 2.607 4.180 ( -2.352 -2.352 0.000) 3.327 4.599 ( -0.622 -0.622 0.000) 0.880 4.654 ( -1.451 -1.451 0.000) 2.052 4.878 ( 2.638 2.638 0.000) 3.730 4.899 ( 1.527 1.527 0.000) 2.160 5.182 ( -2.344 -2.344 0.000) 3.315 5.205 ( -0.896 -0.896 0.000) 1.267 5.305 ( -5.408 -5.408 0.000) 7.647 5.371 ( -4.893 -4.893 0.000) 6.919 5.639 ( -2.656 -2.656 0.000) 3.756 5.681 ( -2.884 -2.884 0.000) 4.079 5.726 ( 0.519 0.519 0.000) 0.734 5.771 ( -1.737 -1.737 0.000) 2.456 5.862 ( -1.331 -1.331 -0.000) 1.883 5.901 ( 1.335 1.335 0.000) 1.888 5.929 ( -1.252 -1.252 0.000) 1.771 5.959 ( -3.800 -3.800 0.000) 5.374 6.096 ( 0.733 0.733 0.000) 1.036 6.109 ( -1.965 -1.965 0.000) 2.778 6.219 ( -1.472 -1.472 0.000) 2.082 6.228 ( -2.939 -2.939 0.000) 4.156 6.260 ( -3.100 -3.100 0.000) 4.384 6.296 ( -0.912 -0.912 0.000) 1.290 6.344 ( -5.659 -5.659 0.000) 8.004 6.384 ( -4.484 -4.484 0.000) 6.341 6.512 ( -2.227 -2.227 0.000) 3.149 6.605 ( -0.186 -0.186 0.000) 0.264 6.643 ( -1.642 -1.642 0.000) 2.322 6.769 ( -0.857 -0.857 0.000) 1.212 6.872 ( -2.817 -2.817 0.000) 3.984 6.913 ( -2.865 -2.865 0.000) 4.052 7.043 ( -1.670 -1.670 0.000) 2.362 7.109 ( -1.569 -1.569 0.000) 2.219 7.233 ( 5.918 5.918 0.000) 8.370 7.292 ( 1.376 1.376 0.000) 1.946 7.386 ( 0.396 0.396 0.000) 0.560 7.422 ( 0.806 0.806 0.000) 1.140 7.436 ( 0.832 0.832 0.000) 1.177 7.495 ( 0.339 0.339 0.000) 0.479 7.681 ( -2.117 -2.117 0.000) 2.994 7.725 ( 1.333 1.333 0.000) 1.885 7.934 ( 3.409 3.409 0.000) 4.820 8.013 ( 6.282 6.282 0.000) 8.884 8.018 ( 2.350 2.350 0.000) 3.324 8.254 ( 6.508 6.508 0.000) 9.204 8.260 ( 4.239 4.239 0.000) 5.994 8.317 ( 3.443 3.443 0.000) 4.869 8.327 ( 5.900 5.900 0.000) 8.344 8.425 ( -0.787 -0.787 0.000) 1.113 8.461 ( 2.757 2.757 0.000) 3.899 8.479 ( 1.397 1.397 0.000) 1.975 8.539 ( 3.739 3.739 0.000) 5.287 8.568 ( 1.239 1.239 0.000) 1.753 8.648 ( 0.658 0.658 0.000) 0.930 8.657 ( 2.149 2.149 0.000) 3.039 8.734 ( -2.917 -2.917 0.000) 4.126 8.849 ( -1.437 -1.437 0.000) 2.032 8.873 ( -1.460 -1.460 0.000) 2.065 8.936 ( -2.743 -2.743 0.000) 3.880 8.944 ( -3.546 -3.546 0.000) 5.014 9.016 ( -4.616 -4.616 0.000) 6.528 9.034 ( -0.339 -0.339 0.000) 0.479 9.234 ( -1.931 -1.931 0.000) 2.730 9.235 ( 0.469 0.469 0.000) 0.663 9.242 ( -3.010 -3.010 0.000) 4.257 9.353 ( -1.899 -1.899 0.000) 2.686 9.360 ( -1.417 -1.417 -0.000) 2.004 9.534 ( 0.854 0.854 0.000) 1.208 9.597 ( -0.937 -0.937 0.000) 1.325 9.642 ( 2.832 2.832 0.000) 4.005 9.705 ( 1.625 1.625 0.000) 2.298 9.795 ( -1.677 -1.677 0.000) 2.371 9.796 ( -1.422 -1.422 0.000) 2.011 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -2.891 -2.891 0.000) 4.089 1.630 ( 2.891 2.891 0.000) 4.089 1.675 ( -2.546 -2.546 0.000) 3.601 1.675 ( 2.546 2.546 0.000) 3.601 1.792 ( -2.580 -2.580 0.000) 3.649 1.792 ( 2.580 2.580 0.000) 3.649 1.856 ( -4.635 -4.635 0.000) 6.555 1.856 ( 4.635 4.635 0.000) 6.555 1.883 ( -0.852 -0.852 0.000) 1.205 1.883 ( 0.852 0.852 0.000) 1.205 2.098 ( -1.960 -1.960 0.000) 2.772 2.098 ( 1.960 1.960 0.000) 2.772 2.217 ( -0.732 -0.732 0.000) 1.036 2.217 ( 0.732 0.732 -0.000) 1.036 2.361 ( -1.565 -1.565 0.000) 2.213 2.361 ( 1.565 1.565 0.000) 2.213 2.547 ( -3.773 -3.773 0.000) 5.335 2.547 ( 3.773 3.773 0.000) 5.335 2.655 ( -7.620 -7.620 0.000) 10.776 2.655 ( 7.620 7.620 0.000) 10.776 2.757 ( -1.228 -1.228 0.000) 1.737 2.757 ( 1.228 1.228 0.000) 1.737 2.842 ( -0.549 -0.549 0.000) 0.777 2.842 ( 0.549 0.549 0.000) 0.777 2.932 ( -0.292 -0.292 0.000) 0.413 2.932 ( 0.292 0.292 -0.000) 0.413 2.983 ( -1.194 -1.194 0.000) 1.688 2.983 ( 1.194 1.194 0.000) 1.688 3.122 ( -1.669 -1.669 0.000) 2.360 3.122 ( 1.669 1.669 -0.000) 2.360 3.238 ( -2.423 -2.423 0.000) 3.426 3.238 ( 2.423 2.423 0.000) 3.426 3.405 ( -2.760 -2.760 0.000) 3.903 3.405 ( 2.760 2.760 -0.000) 3.903 3.482 ( -5.306 -5.306 0.000) 7.503 3.482 ( 5.306 5.306 0.000) 7.503 3.605 ( -1.562 -1.562 0.000) 2.210 3.605 ( 1.562 1.562 0.000) 2.210 3.643 ( -1.809 -1.809 0.000) 2.558 3.643 ( 1.809 1.809 0.000) 2.559 3.777 ( -0.533 -0.533 0.000) 0.754 3.777 ( 0.533 0.533 0.000) 0.754 3.835 ( -1.716 -1.716 0.000) 2.426 3.835 ( 1.716 1.716 0.000) 2.426 3.907 ( -0.005 -0.005 0.000) 0.007 3.907 ( 0.005 0.005 0.000) 0.007 4.018 ( -5.887 -5.887 0.000) 8.326 4.018 ( 5.887 5.887 0.000) 8.326 4.605 ( -0.834 -0.834 0.000) 1.180 4.605 ( 0.834 0.834 0.000) 1.180 4.953 ( -0.134 -0.134 0.000) 0.189 4.953 ( 0.134 0.134 -0.000) 0.189 5.172 ( -0.331 -0.331 0.000) 0.468 5.172 ( 0.331 0.331 0.000) 0.468 5.178 ( -2.888 -2.888 0.000) 4.084 5.178 ( 2.888 2.888 0.000) 4.084 5.578 ( -0.384 -0.384 0.000) 0.543 5.578 ( 0.384 0.384 0.000) 0.543 5.780 ( -1.584 -1.584 0.000) 2.240 5.780 ( 1.584 1.584 0.000) 2.240 5.804 ( -1.802 -1.802 0.000) 2.549 5.804 ( 1.802 1.802 0.000) 2.549 5.958 ( -1.521 -1.521 0.000) 2.151 5.958 ( 1.521 1.521 0.000) 2.151 6.098 ( -2.745 -2.745 0.000) 3.883 6.098 ( 2.745 2.745 -0.000) 3.883 6.115 ( -0.440 -0.440 0.000) 0.623 6.115 ( 0.440 0.440 0.000) 0.623 6.228 ( -0.158 -0.158 0.000) 0.223 6.228 ( 0.158 0.158 0.000) 0.223 6.269 ( -0.784 -0.784 0.000) 1.109 6.269 ( 0.784 0.784 0.000) 1.109 6.546 ( -2.038 -2.038 0.000) 2.883 6.546 ( 2.038 2.038 0.000) 2.883 6.710 ( -2.560 -2.560 0.000) 3.621 6.710 ( 2.560 2.560 0.000) 3.621 6.808 ( -0.798 -0.798 0.000) 1.128 6.808 ( 0.798 0.798 0.000) 1.128 7.048 ( -1.414 -1.414 0.000) 1.999 7.048 ( 1.414 1.414 0.000) 1.999 7.326 ( -0.242 -0.242 0.000) 0.342 7.326 ( 0.242 0.242 0.000) 0.342 7.430 ( -0.743 -0.743 0.000) 1.051 7.430 ( 0.743 0.743 0.000) 1.051 7.504 ( -0.142 -0.142 -0.000) 0.201 7.504 ( 0.142 0.142 0.000) 0.201 7.656 ( -3.044 -3.044 0.000) 4.306 7.656 ( 3.044 3.044 0.000) 4.306 8.039 ( -1.306 -1.306 0.000) 1.847 8.039 ( 1.306 1.306 0.000) 1.847 8.291 ( -5.745 -5.745 -0.000) 8.125 8.291 ( 5.745 5.745 0.000) 8.125 8.363 ( -1.810 -1.810 0.000) 2.560 8.363 ( 1.810 1.810 0.000) 2.560 8.429 ( -0.511 -0.511 0.000) 0.722 8.429 ( 0.511 0.511 0.000) 0.722 8.534 ( -4.463 -4.463 0.000) 6.311 8.534 ( 4.463 4.463 0.000) 6.311 8.630 ( -1.050 -1.050 0.000) 1.484 8.630 ( 1.050 1.050 0.000) 1.484 8.710 ( -0.804 -0.804 0.000) 1.137 8.710 ( 0.804 0.804 0.000) 1.137 8.730 ( -4.970 -4.970 0.000) 7.029 8.730 ( 4.970 4.970 0.000) 7.029 8.844 ( -1.711 -1.711 0.000) 2.420 8.844 ( 1.711 1.711 0.000) 2.420 8.855 ( -0.345 -0.345 0.000) 0.488 8.855 ( 0.345 0.345 0.000) 0.488 9.096 ( -2.843 -2.843 0.000) 4.020 9.096 ( 2.843 2.843 0.000) 4.020 9.221 ( -1.393 -1.393 0.000) 1.970 9.221 ( 1.393 1.393 0.000) 1.970 9.319 ( -0.551 -0.551 0.000) 0.779 9.319 ( 0.551 0.551 0.000) 0.779 9.562 ( -0.697 -0.697 0.000) 0.986 9.562 ( 0.697 0.697 0.000) 0.986 9.722 ( -0.752 -0.752 0.000) 1.063 9.722 ( 0.752 0.752 0.000) 1.063 9.764 ( -0.182 -0.182 0.000) 0.257 9.764 ( 0.182 0.182 -0.000) 0.257 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( -20.745 0.000 -0.000) 20.745 0.497 ( -23.434 0.000 -0.000) 23.434 0.869 ( -40.158 0.000 -0.000) 40.158 1.569 ( 5.060 -0.000 0.000) 5.060 1.674 ( 0.924 -0.000 0.000) 0.924 1.728 ( 0.150 -0.000 0.000) 0.150 1.801 ( -3.075 0.000 -0.000) 3.075 1.937 ( 0.314 -0.000 0.000) 0.314 2.027 ( -8.074 0.000 -0.000) 8.074 2.029 ( 2.163 -0.000 0.000) 2.163 2.074 ( 1.414 -0.000 0.000) 1.414 2.114 ( 1.569 -0.000 0.000) 1.569 2.140 ( 0.472 -0.000 0.000) 0.472 2.167 ( 3.146 -0.000 0.000) 3.146 2.297 ( 2.509 -0.000 0.000) 2.509 2.324 ( 1.195 -0.000 0.000) 1.195 2.355 ( 3.325 -0.000 0.000) 3.325 2.392 ( 0.454 -0.000 0.000) 0.454 2.469 ( -3.989 0.000 -0.000) 3.989 2.525 ( -3.958 0.000 -0.000) 3.958 2.626 ( -1.927 0.000 -0.000) 1.927 2.650 ( -3.609 0.000 -0.000) 3.609 2.651 ( -4.599 0.000 -0.000) 4.599 2.719 ( -6.429 0.000 -0.000) 6.429 2.735 ( -6.864 0.000 -0.000) 6.864 2.911 ( 0.548 -0.000 0.000) 0.548 2.942 ( 2.950 -0.000 0.000) 2.950 2.945 ( -0.628 0.000 -0.000) 0.628 2.991 ( -3.934 0.000 -0.000) 3.934 3.087 ( -2.946 0.000 -0.000) 2.946 3.113 ( -0.387 0.000 -0.000) 0.387 3.264 ( 5.156 -0.000 0.000) 5.156 3.310 ( -3.071 0.000 -0.000) 3.071 3.350 ( -0.380 0.000 -0.000) 0.380 3.412 ( -1.700 0.000 -0.000) 1.700 3.483 ( 2.580 -0.000 0.000) 2.580 3.519 ( 3.693 -0.000 0.000) 3.693 3.544 ( 0.263 -0.000 0.000) 0.263 3.615 ( 0.661 -0.000 0.000) 0.661 3.626 ( -1.361 0.000 -0.000) 1.361 3.738 ( -1.706 0.000 -0.000) 1.706 3.799 ( 2.856 -0.000 0.000) 2.856 3.802 ( 2.687 -0.000 0.000) 2.687 3.879 ( -1.337 0.000 -0.000) 1.337 3.940 ( -2.343 0.000 -0.000) 2.343 3.960 ( -1.976 0.000 -0.000) 1.976 4.006 ( 2.015 -0.000 0.000) 2.015 4.286 ( 2.561 -0.000 0.000) 2.561 4.625 ( -0.165 0.000 -0.000) 0.165 4.744 ( -0.434 0.000 -0.000) 0.434 4.794 ( 1.697 -0.000 0.000) 1.697 4.828 ( 1.759 -0.000 0.000) 1.759 5.219 ( -1.181 0.000 -0.000) 1.181 5.384 ( -2.365 0.000 -0.000) 2.365 5.531 ( 1.325 -0.000 0.000) 1.325 5.576 ( 4.176 -0.000 0.000) 4.176 5.676 ( -0.926 0.000 -0.000) 0.926 5.697 ( 1.434 -0.000 0.000) 1.434 5.764 ( 1.337 -0.000 0.000) 1.337 5.870 ( -1.383 0.000 -0.000) 1.383 5.909 ( 1.932 -0.000 0.000) 1.932 5.928 ( 3.256 -0.000 0.000) 3.256 6.058 ( 4.042 -0.000 0.000) 4.042 6.058 ( 5.301 -0.000 0.000) 5.301 6.155 ( -2.032 0.000 -0.000) 2.032 6.246 ( 5.311 -0.000 0.000) 5.311 6.288 ( -0.923 0.000 -0.000) 0.923 6.304 ( 0.176 -0.000 0.000) 0.176 6.341 ( 0.135 -0.000 0.000) 0.135 6.519 ( 1.415 -0.000 0.000) 1.415 6.629 ( 9.705 -0.000 0.000) 9.705 6.700 ( 12.129 -0.000 0.000) 12.129 6.757 ( 4.143 -0.000 0.000) 4.143 6.805 ( 3.641 -0.000 0.000) 3.641 6.820 ( -1.010 0.000 -0.000) 1.010 6.849 ( -1.498 0.000 -0.000) 1.498 6.933 ( 0.190 -0.000 0.000) 0.190 6.933 ( -1.319 0.000 -0.000) 1.319 7.119 ( 3.460 -0.000 0.000) 3.460 7.138 ( 3.906 -0.000 0.000) 3.906 7.251 ( 1.491 -0.000 0.000) 1.491 7.255 ( 3.071 -0.000 0.000) 3.071 7.342 ( -2.061 0.000 -0.000) 2.061 7.347 ( -0.638 0.000 -0.000) 0.638 7.381 ( -0.148 0.000 -0.000) 0.148 7.457 ( -5.132 0.000 -0.000) 5.132 7.512 ( -0.136 0.000 -0.000) 0.136 7.649 ( 0.986 -0.000 0.000) 0.986 7.724 ( -5.648 0.000 -0.000) 5.648 7.808 ( -8.546 0.000 -0.000) 8.546 7.836 ( -4.376 0.000 -0.000) 4.376 7.849 ( -10.507 0.000 -0.000) 10.507 8.021 ( -2.600 0.000 -0.000) 2.600 8.052 ( -4.852 0.000 -0.000) 4.852 8.160 ( 2.795 -0.000 0.000) 2.795 8.248 ( -2.705 0.000 -0.000) 2.705 8.306 ( -2.445 0.000 -0.000) 2.445 8.383 ( -0.320 0.000 -0.000) 0.320 8.450 ( -2.372 0.000 -0.000) 2.372 8.553 ( -0.016 0.000 -0.000) 0.016 8.592 ( -1.370 0.000 -0.000) 1.370 8.668 ( 0.893 -0.000 0.000) 0.893 8.724 ( -3.225 0.000 -0.000) 3.225 8.820 ( -3.503 0.000 -0.000) 3.503 8.981 ( 1.534 -0.000 0.000) 1.534 9.050 ( 7.032 -0.000 0.000) 7.032 9.158 ( 3.614 -0.000 0.000) 3.614 9.166 ( 2.212 -0.000 0.000) 2.212 9.237 ( 1.891 -0.000 0.000) 1.891 9.245 ( 2.653 -0.000 0.000) 2.653 9.277 ( 2.260 -0.000 0.000) 2.260 9.344 ( 2.835 -0.000 0.000) 2.835 9.361 ( -4.278 0.000 -0.000) 4.278 9.474 ( -1.260 0.000 -0.000) 1.260 9.486 ( 0.025 -0.000 0.000) 0.025 9.535 ( -0.944 0.000 -0.000) 0.944 9.578 ( -2.709 0.000 -0.000) 2.709 9.650 ( -1.380 0.000 -0.000) 1.380 9.873 ( 2.249 -0.000 0.000) 2.249 9.912 ( 2.169 -0.000 0.000) 2.169 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 13.254 0.000 9.856) 16.517 1.082 ( 16.098 0.000 8.798) 18.345 1.406 ( -0.438 -0.000 -3.985) 4.009 1.513 ( 3.190 -0.000 -6.528) 7.265 1.668 ( 0.801 -0.000 -1.922) 2.082 1.781 ( -3.449 -0.000 -1.372) 3.712 1.841 ( 8.201 0.000 6.640) 10.552 1.866 ( 0.198 -0.000 -0.445) 0.487 1.972 ( -6.074 0.000 0.268) 6.080 1.990 ( -0.240 0.000 2.581) 2.593 2.007 ( -0.739 0.000 1.097) 1.323 2.111 ( 0.881 0.000 2.466) 2.619 2.223 ( 2.493 0.000 3.767) 4.517 2.274 ( 1.552 -0.000 -1.831) 2.401 2.288 ( -0.654 0.000 0.537) 0.846 2.317 ( 3.106 0.000 1.006) 3.265 2.340 ( 0.450 -0.000 -1.586) 1.649 2.482 ( 8.382 0.000 5.726) 10.151 2.553 ( 2.852 0.000 1.899) 3.426 2.592 ( 0.697 -0.000 -2.101) 2.213 2.637 ( 3.176 -0.000 -1.115) 3.366 2.667 ( 2.356 -0.000 -5.038) 5.562 2.774 ( 3.234 -0.000 -0.254) 3.244 2.780 ( 3.446 -0.000 -0.572) 3.493 2.850 ( 3.074 -0.000 -0.946) 3.217 2.880 ( 4.327 -0.000 0.346) 4.341 2.926 ( -0.079 -0.000 -1.529) 1.531 3.003 ( 4.795 -0.000 -1.799) 5.122 3.034 ( -2.679 -0.000 -1.089) 2.892 3.079 ( 0.555 -0.000 -9.577) 9.594 3.144 ( -2.237 0.000 6.412) 6.791 3.178 ( 4.128 -0.000 -1.113) 4.276 3.232 ( 0.207 -0.000 -4.133) 4.138 3.324 ( 0.889 -0.000 -0.591) 1.068 3.352 ( -1.008 -0.000 -4.622) 4.730 3.415 ( -4.092 0.000 0.160) 4.095 3.514 ( -0.616 0.000 3.579) 3.632 3.537 ( 0.516 -0.000 -3.286) 3.326 3.630 ( -6.532 0.000 -0.384) 6.543 3.673 ( -0.044 0.000 1.529) 1.530 3.690 ( 0.022 0.000 1.986) 1.986 3.766 ( -1.789 0.000 1.276) 2.197 3.826 ( 0.415 0.000 2.563) 2.597 3.904 ( -4.016 0.000 1.716) 4.367 3.990 ( 2.466 0.000 0.685) 2.560 4.015 ( 2.926 0.000 2.009) 3.550 4.035 ( 0.260 0.000 2.016) 2.032 4.192 ( -3.228 -0.000 -2.877) 4.324 4.621 ( 0.533 -0.000 -0.590) 0.795 4.691 ( -0.188 -0.000 -1.647) 1.658 4.786 ( -2.052 -0.000 -0.216) 2.063 4.816 ( -0.552 0.000 1.856) 1.936 5.256 ( 2.382 -0.000 0.181) 2.389 5.393 ( 2.916 -0.000 -3.604) 4.636 5.430 ( -4.875 -0.000 -1.350) 5.058 5.569 ( -2.195 0.000 4.014) 4.575 5.653 ( 0.767 -0.000 -1.301) 1.510 5.690 ( 0.782 -0.000 -0.757) 1.088 5.736 ( -3.188 0.000 0.628) 3.250 5.804 ( -2.962 -0.000 -2.328) 3.767 5.861 ( -0.935 -0.000 -1.066) 1.418 5.870 ( -5.981 0.000 0.606) 6.012 5.976 ( -0.682 0.000 4.532) 4.583 6.016 ( 1.027 -0.000 -0.047) 1.028 6.131 ( -4.283 0.000 0.050) 4.284 6.192 ( 1.183 -0.000 -1.654) 2.033 6.280 ( 0.531 -0.000 -0.895) 1.041 6.304 ( 0.299 0.000 0.437) 0.529 6.361 ( -4.305 0.000 -0.020) 4.305 6.435 ( -5.581 -0.000 -0.987) 5.668 6.478 ( -6.240 0.000 -0.115) 6.241 6.504 ( -3.368 0.000 0.744) 3.450 6.683 ( -1.511 0.000 0.030) 1.511 6.716 ( -2.055 -0.000 -0.974) 2.274 6.760 ( -2.836 -0.000 -0.582) 2.895 6.903 ( -0.503 -0.000 -2.008) 2.071 6.945 ( -1.287 0.000 3.228) 3.475 6.974 ( 1.147 0.000 2.622) 2.862 7.052 ( -2.120 0.000 -0.142) 2.125 7.132 ( -0.860 0.000 2.934) 3.057 7.198 ( -1.288 -0.000 -1.891) 2.288 7.232 ( 0.472 -0.000 -0.069) 0.477 7.328 ( 3.418 -0.000 -3.808) 5.117 7.385 ( 1.083 -0.000 -0.343) 1.136 7.386 ( 0.991 -0.000 -0.055) 0.993 7.466 ( 2.341 -0.000 -3.390) 4.120 7.541 ( -1.397 0.000 1.579) 2.108 7.681 ( 0.414 0.000 3.749) 3.771 7.820 ( 2.743 -0.000 -1.172) 2.983 7.878 ( -0.951 -0.000 -0.683) 1.171 7.935 ( 3.316 -0.000 0.178) 3.321 7.999 ( 7.580 -0.000 -0.499) 7.597 8.100 ( -0.783 0.000 3.162) 3.258 8.122 ( 5.179 -0.000 -3.674) 6.350 8.249 ( 1.447 0.000 1.152) 1.849 8.302 ( 7.196 0.000 1.769) 7.411 8.416 ( 1.389 0.000 1.259) 1.875 8.456 ( 3.429 0.000 4.023) 5.287 8.492 ( 1.615 0.000 2.122) 2.667 8.553 ( -0.512 0.000 1.286) 1.385 8.601 ( -3.622 -0.000 -3.871) 5.301 8.626 ( 2.860 -0.000 -1.571) 3.263 8.815 ( -0.505 -0.000 -1.473) 1.557 8.843 ( 1.462 0.000 1.131) 1.849 8.922 ( -1.163 0.000 0.282) 1.197 9.002 ( -2.827 0.000 2.045) 3.489 9.046 ( -5.531 0.000 -0.293) 5.539 9.104 ( -4.935 0.000 1.382) 5.125 9.141 ( -2.191 -0.000 -1.199) 2.498 9.219 ( 0.835 0.000 0.390) 0.922 9.246 ( -0.957 -0.000 -1.141) 1.489 9.325 ( 1.282 -0.000 -0.623) 1.426 9.382 ( -3.104 0.000 -0.061) 3.105 9.455 ( -0.310 -0.000 -0.945) 0.994 9.521 ( 1.898 -0.000 -0.073) 1.900 9.583 ( 4.244 -0.000 -0.715) 4.304 9.607 ( 1.129 -0.000 -1.224) 1.665 9.674 ( 4.624 -0.000 0.088) 4.625 9.824 ( -3.812 0.000 0.616) 3.862 9.857 ( -3.738 0.000 0.108) 3.740 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.000 11.449 -0.000) 11.449 1.338 ( 0.000 6.329 0.000) 6.329 1.479 ( 0.000 3.573 0.000) 3.573 1.562 ( 0.000 3.357 0.000) 3.357 1.652 ( 0.000 5.892 0.000) 5.892 1.753 ( 0.000 1.140 0.000) 1.140 1.836 ( 0.000 0.454 0.000) 0.454 1.872 ( 0.000 -0.377 0.000) 0.377 1.931 ( 0.000 1.853 -0.000) 1.853 1.999 ( 0.000 0.396 0.000) 0.396 2.094 ( 0.000 2.152 -0.000) 2.152 2.139 ( 0.000 -0.931 0.000) 0.931 2.248 ( 0.000 2.919 0.000) 2.919 2.268 ( 0.000 -4.412 0.000) 4.412 2.297 ( 0.000 0.662 0.000) 0.662 2.358 ( 0.000 4.065 0.000) 4.065 2.479 ( -0.000 -4.801 -0.000) 4.801 2.490 ( 0.000 -0.236 0.000) 0.236 2.587 ( 0.000 -0.318 0.000) 0.318 2.646 ( 0.000 3.114 -0.000) 3.114 2.681 ( 0.000 1.188 0.000) 1.188 2.714 ( 0.000 1.786 0.000) 1.786 2.773 ( 0.000 -0.736 0.000) 0.736 2.834 ( 0.000 -1.001 0.000) 1.001 2.893 ( -0.000 3.567 -0.000) 3.567 2.924 ( 0.000 3.064 0.000) 3.064 2.977 ( -0.000 -0.148 0.000) 0.148 3.003 ( 0.000 0.843 0.000) 0.843 3.083 ( 0.000 -0.083 0.000) 0.083 3.115 ( -0.000 1.991 0.000) 1.991 3.159 ( 0.000 3.364 -0.000) 3.364 3.178 ( 0.000 3.766 -0.000) 3.766 3.243 ( 0.000 2.610 0.000) 2.610 3.298 ( 0.000 -0.030 0.000) 0.030 3.349 ( 0.000 -3.206 0.000) 3.206 3.483 ( 0.000 2.620 0.000) 2.620 3.522 ( 0.000 1.980 0.000) 1.980 3.554 ( 0.000 0.277 -0.000) 0.277 3.589 ( 0.000 3.529 -0.000) 3.529 3.642 ( 0.000 1.994 0.000) 1.994 3.715 ( 0.000 0.246 -0.000) 0.246 3.744 ( 0.000 1.007 0.000) 1.007 3.845 ( 0.000 0.571 0.000) 0.571 3.854 ( -0.000 0.638 0.000) 0.638 3.974 ( 0.000 -4.439 -0.000) 4.439 3.983 ( -0.000 -2.290 0.000) 2.290 4.104 ( 0.000 -2.339 0.000) 2.339 4.112 ( -0.000 0.587 -0.000) 0.587 4.609 ( 0.000 -1.088 0.000) 1.088 4.661 ( 0.000 -1.687 0.000) 1.687 4.816 ( 0.000 4.283 0.000) 4.283 4.851 ( 0.000 3.237 0.000) 3.237 5.279 ( -0.000 -3.266 0.000) 3.266 5.306 ( 0.000 -3.006 0.000) 3.006 5.320 ( 0.000 -7.945 0.000) 7.945 5.457 ( 0.000 -6.944 0.000) 6.944 5.668 ( 0.000 -2.010 0.000) 2.010 5.682 ( 0.000 -1.197 0.000) 1.197 5.742 ( 0.000 -0.652 0.000) 0.652 5.749 ( -0.000 0.712 0.000) 0.712 5.819 ( 0.000 3.962 0.000) 3.962 5.867 ( 0.000 1.282 0.000) 1.282 5.946 ( 0.000 -1.678 0.000) 1.678 6.037 ( 0.000 -2.230 0.000) 2.230 6.074 ( 0.000 -0.955 0.000) 0.955 6.174 ( 0.000 -2.551 0.000) 2.551 6.208 ( 0.000 -5.021 0.000) 5.021 6.280 ( -0.000 -1.431 0.000) 1.431 6.300 ( 0.000 -5.703 0.000) 5.703 6.354 ( 0.000 -0.984 -0.000) 0.984 6.365 ( -0.000 -1.584 0.000) 1.584 6.413 ( 0.000 -4.469 0.000) 4.469 6.573 ( 0.000 -7.468 0.000) 7.468 6.646 ( 0.000 -3.307 0.000) 3.307 6.663 ( 0.000 -4.536 0.000) 4.536 6.848 ( 0.000 -4.720 0.000) 4.720 6.880 ( 0.000 -1.716 0.000) 1.716 6.937 ( 0.000 -4.539 0.000) 4.539 7.035 ( 0.000 3.212 0.000) 3.212 7.143 ( 0.000 -1.709 0.000) 1.709 7.251 ( 0.000 4.027 -0.000) 4.027 7.262 ( 0.000 2.007 0.000) 2.007 7.372 ( 0.000 1.030 -0.000) 1.030 7.378 ( -0.000 -2.186 0.000) 2.186 7.462 ( 0.000 -0.748 0.000) 0.748 7.466 ( 0.000 4.217 -0.000) 4.217 7.591 ( 0.000 4.398 0.000) 4.398 7.739 ( 0.000 3.480 -0.000) 3.480 7.922 ( 0.000 2.174 -0.000) 2.174 7.929 ( 0.000 5.954 0.000) 5.954 8.010 ( 0.000 6.695 0.000) 6.695 8.126 ( 0.000 5.350 0.000) 5.350 8.156 ( 0.000 4.562 0.000) 4.562 8.204 ( 0.000 4.454 0.000) 4.454 8.294 ( 0.000 3.378 0.000) 3.378 8.396 ( 0.000 1.290 0.000) 1.290 8.490 ( -0.000 -1.155 0.000) 1.155 8.500 ( 0.000 1.760 -0.000) 1.760 8.526 ( 0.000 3.981 0.000) 3.981 8.574 ( 0.000 1.972 -0.000) 1.972 8.634 ( 0.000 -0.448 0.000) 0.448 8.647 ( 0.000 0.798 0.000) 0.798 8.724 ( 0.000 1.924 0.000) 1.924 8.844 ( 0.000 -2.681 0.000) 2.681 8.909 ( 0.000 -2.090 -0.000) 2.090 8.947 ( 0.000 -2.475 0.000) 2.475 8.980 ( 0.000 0.161 0.000) 0.161 8.992 ( -0.000 -3.774 0.000) 3.774 9.118 ( 0.000 -1.252 0.000) 1.252 9.233 ( 0.000 -1.001 0.000) 1.001 9.275 ( 0.000 -0.841 0.000) 0.841 9.278 ( -0.000 -3.236 0.000) 3.236 9.316 ( -0.000 -0.588 -0.000) 0.588 9.410 ( 0.000 -3.164 0.000) 3.164 9.541 ( 0.000 0.059 0.000) 0.059 9.595 ( 0.000 -1.341 0.000) 1.341 9.672 ( 0.000 1.626 0.000) 1.626 9.753 ( 0.000 -0.599 0.000) 0.599 9.753 ( -0.000 -0.442 -0.000) 0.442 9.781 ( -0.000 -0.607 0.000) 0.607 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 14.539 13.605 0.000) 19.911 1.064 ( 9.496 18.383 -0.000) 20.691 1.476 ( 4.686 -1.237 0.000) 4.847 1.633 ( 1.470 7.513 -0.000) 7.656 1.682 ( 3.642 0.545 0.000) 3.683 1.817 ( 3.287 2.721 0.000) 4.267 1.848 ( 4.085 4.979 -0.000) 6.440 1.898 ( -0.367 -6.195 0.000) 6.205 1.931 ( -1.614 -3.994 0.000) 4.308 2.020 ( 2.925 2.655 0.000) 3.950 2.067 ( 0.090 -1.283 0.000) 1.287 2.085 ( 2.515 0.136 0.000) 2.518 2.152 ( 1.547 2.244 -0.000) 2.726 2.240 ( -1.604 1.937 -0.000) 2.515 2.313 ( 1.006 1.033 -0.000) 1.443 2.354 ( -1.698 -0.856 -0.000) 1.901 2.381 ( 2.661 1.802 0.000) 3.214 2.442 ( 2.321 6.462 -0.000) 6.866 2.482 ( -2.911 1.851 -0.000) 3.449 2.541 ( -2.135 2.529 -0.000) 3.309 2.657 ( -0.052 2.542 -0.000) 2.543 2.716 ( 0.677 3.076 -0.000) 3.150 2.755 ( 0.977 2.848 -0.000) 3.011 2.845 ( 1.285 2.463 -0.000) 2.779 2.899 ( 2.415 1.407 0.000) 2.795 2.938 ( 3.852 -0.415 0.000) 3.875 2.980 ( 4.940 0.776 0.000) 5.001 2.996 ( -0.334 1.170 -0.000) 1.217 3.043 ( -1.096 1.629 -0.000) 1.964 3.096 ( 1.189 1.673 -0.000) 2.052 3.171 ( 3.448 -0.291 0.000) 3.460 3.260 ( -0.976 0.355 -0.000) 1.038 3.291 ( -3.370 -5.383 0.000) 6.351 3.304 ( 4.500 0.496 0.000) 4.528 3.447 ( 0.071 -5.147 0.000) 5.148 3.463 ( 0.262 2.405 -0.000) 2.419 3.504 ( 1.393 5.165 -0.000) 5.349 3.543 ( -0.488 0.736 -0.000) 0.883 3.595 ( 1.019 3.796 -0.000) 3.930 3.659 ( 1.289 -5.136 0.000) 5.296 3.703 ( 2.572 -3.549 0.000) 4.383 3.750 ( 2.801 -4.272 0.000) 5.108 3.803 ( -0.708 3.697 -0.000) 3.764 3.888 ( 0.650 -1.557 0.000) 1.688 3.954 ( -2.961 0.663 -0.000) 3.034 3.978 ( -2.012 2.792 -0.000) 3.441 3.991 ( -1.670 0.727 -0.000) 1.822 4.212 ( -0.945 -3.083 0.000) 3.225 4.616 ( -0.813 -0.797 -0.000) 1.139 4.688 ( -2.057 -1.374 -0.000) 2.474 4.823 ( 2.549 1.294 0.000) 2.859 4.838 ( 3.840 -1.496 0.000) 4.121 5.236 ( -1.668 1.625 -0.000) 2.329 5.301 ( -8.520 1.693 -0.000) 8.687 5.411 ( -4.461 -6.278 0.000) 7.702 5.466 ( -3.601 -2.336 -0.000) 4.292 5.685 ( -0.710 -0.733 0.000) 1.021 5.701 ( -0.099 -0.229 0.000) 0.249 5.730 ( -0.887 -1.287 0.000) 1.563 5.829 ( -0.355 -4.244 0.000) 4.259 5.849 ( 0.209 -3.389 0.000) 3.396 5.887 ( -0.449 -1.003 0.000) 1.099 5.936 ( 0.666 -1.129 0.000) 1.311 6.057 ( 0.698 -0.619 0.000) 0.933 6.095 ( -5.412 -2.880 -0.000) 6.130 6.175 ( -0.958 -0.594 -0.000) 1.127 6.238 ( -5.706 0.849 -0.000) 5.769 6.286 ( -0.996 1.271 -0.000) 1.614 6.299 ( -0.239 -0.309 0.000) 0.391 6.370 ( -5.604 -5.655 0.000) 7.962 6.436 ( -2.369 -6.699 0.000) 7.105 6.497 ( -3.699 -6.755 0.000) 7.701 6.595 ( -5.202 -0.855 -0.000) 5.272 6.655 ( -6.245 -2.224 -0.000) 6.629 6.703 ( -3.836 -3.502 -0.000) 5.194 6.824 ( -4.551 1.191 -0.000) 4.704 6.915 ( -1.415 -3.222 0.000) 3.519 6.982 ( -3.328 -1.790 -0.000) 3.778 7.074 ( 4.874 3.683 0.000) 6.109 7.085 ( 0.307 -2.001 0.000) 2.024 7.176 ( -2.585 1.229 -0.000) 2.862 7.262 ( 1.283 0.687 0.000) 1.455 7.366 ( 0.712 -1.505 0.000) 1.665 7.408 ( 2.100 1.093 0.000) 2.367 7.415 ( 0.705 2.392 -0.000) 2.493 7.495 ( 0.141 0.842 -0.000) 0.854 7.614 ( 5.516 -2.212 0.000) 5.943 7.725 ( 2.343 3.019 -0.000) 3.821 7.859 ( 3.113 4.803 -0.000) 5.724 7.899 ( 3.455 0.802 0.000) 3.547 7.969 ( 2.597 4.445 -0.000) 5.148 8.066 ( 6.792 4.854 0.000) 8.348 8.135 ( 7.466 -1.039 0.000) 7.538 8.234 ( 3.375 7.379 -0.000) 8.114 8.276 ( 2.243 6.184 -0.000) 6.578 8.322 ( 5.956 -1.757 0.000) 6.210 8.414 ( 3.347 4.097 -0.000) 5.290 8.452 ( -0.652 0.978 -0.000) 1.175 8.480 ( 3.754 3.388 0.000) 5.057 8.564 ( 3.413 -1.529 0.000) 3.740 8.597 ( -2.793 2.016 -0.000) 3.445 8.670 ( -0.368 0.320 -0.000) 0.488 8.800 ( -2.208 3.332 -0.000) 3.997 8.855 ( 0.439 -3.824 0.000) 3.849 8.895 ( -1.081 -0.956 -0.000) 1.443 8.962 ( -0.247 -2.325 0.000) 2.338 9.025 ( -3.463 -4.516 0.000) 5.691 9.053 ( -2.330 -4.684 0.000) 5.231 9.130 ( -4.160 -0.250 -0.000) 4.168 9.214 ( 1.279 -0.466 0.000) 1.361 9.272 ( 0.471 -1.691 0.000) 1.755 9.305 ( -3.183 -1.026 -0.000) 3.344 9.368 ( -0.897 -2.510 0.000) 2.666 9.422 ( -3.724 -0.192 -0.000) 3.729 9.518 ( 0.638 1.456 -0.000) 1.590 9.600 ( 1.009 3.783 -0.000) 3.916 9.619 ( -0.911 -0.122 -0.000) 0.919 9.680 ( 0.547 3.499 -0.000) 3.542 9.810 ( -0.414 -3.174 0.000) 3.200 9.835 ( -1.685 -2.598 0.000) 3.096 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -10.320 10.320 -4.240) 15.198 1.355 ( -11.484 11.484 -3.759) 16.670 1.559 ( -3.352 3.352 0.454) 4.762 1.664 ( -2.749 2.749 0.962) 4.005 1.735 ( 0.834 -0.834 4.513) 4.665 1.739 ( -3.395 3.395 1.508) 5.032 1.885 ( 2.991 -2.991 -0.425) 4.251 1.902 ( 0.589 -0.589 0.869) 1.204 1.972 ( 0.401 -0.401 0.514) 0.765 1.985 ( 0.555 -0.555 3.847) 3.926 2.057 ( 2.413 -2.413 -1.610) 3.773 2.189 ( 3.132 -3.132 -2.173) 4.933 2.216 ( -5.247 5.247 -2.518) 7.836 2.251 ( 1.804 -1.804 3.163) 4.064 2.293 ( -3.726 3.726 -3.990) 6.610 2.373 ( 2.063 -2.063 0.460) 2.954 2.425 ( -4.229 4.229 -3.875) 7.126 2.505 ( -2.200 2.200 -3.632) 4.783 2.551 ( -3.249 3.249 -0.923) 4.686 2.596 ( -5.285 5.285 -5.748) 9.428 2.686 ( -1.691 1.691 1.529) 2.838 2.753 ( -1.141 1.141 2.710) 3.154 2.759 ( -2.783 2.783 -1.320) 4.151 2.839 ( -0.961 0.961 1.762) 2.225 2.926 ( 2.456 -2.456 3.385) 4.850 2.936 ( -1.095 1.095 -0.823) 1.754 3.002 ( -0.359 0.359 0.179) 0.538 3.027 ( -0.168 0.168 2.938) 2.947 3.076 ( -2.112 2.112 -1.211) 3.223 3.108 ( -3.378 3.378 1.058) 4.892 3.208 ( -1.958 1.958 1.270) 3.046 3.210 ( 2.206 -2.206 -0.248) 3.130 3.264 ( -3.936 3.936 3.236) 6.439 3.310 ( 0.356 -0.356 4.435) 4.464 3.431 ( -3.012 3.012 -0.674) 4.312 3.467 ( -3.990 3.990 2.533) 6.185 3.534 ( -1.471 1.471 1.438) 2.529 3.548 ( 0.650 -0.650 -2.691) 2.844 3.657 ( -0.274 0.274 1.438) 1.490 3.674 ( -1.986 1.986 1.263) 3.079 3.714 ( 0.543 -0.543 -1.470) 1.659 3.775 ( 1.275 -1.275 -0.145) 1.809 3.855 ( 0.067 -0.067 -2.427) 2.429 3.911 ( 1.967 -1.967 1.799) 3.313 3.940 ( 1.663 -1.663 -2.131) 3.174 3.958 ( 0.526 -0.526 -2.067) 2.197 3.963 ( 0.692 -0.692 -5.134) 5.227 4.148 ( 2.437 -2.437 2.998) 4.568 4.603 ( 0.494 -0.494 -0.442) 0.826 4.641 ( 1.089 -1.089 1.079) 1.881 4.886 ( -2.292 2.292 -0.658) 3.308 4.902 ( -1.500 1.500 -0.077) 2.123 5.187 ( 1.968 -1.968 -0.393) 2.811 5.202 ( 0.938 -0.938 0.227) 1.346 5.313 ( 5.518 -5.518 -0.698) 7.835 5.361 ( 5.077 -5.077 0.972) 7.246 5.634 ( 2.198 -2.198 0.376) 3.131 5.666 ( 2.365 -2.365 2.087) 3.942 5.743 ( -0.189 0.189 -1.484) 1.508 5.769 ( 1.471 -1.471 -1.024) 2.319 5.870 ( 1.459 -1.459 -0.330) 2.090 5.910 ( -0.329 0.329 -0.617) 0.773 5.941 ( 1.464 -1.464 -1.107) 2.347 5.952 ( 3.581 -3.581 0.603) 5.100 6.083 ( -1.159 1.159 0.269) 1.661 6.117 ( 1.631 -1.631 -0.529) 2.366 6.202 ( 1.939 -1.939 1.889) 3.329 6.214 ( 1.615 -1.615 0.057) 2.284 6.256 ( 3.127 -3.127 0.486) 4.448 6.264 ( 2.666 -2.666 2.390) 4.464 6.374 ( 4.937 -4.937 -1.501) 7.142 6.386 ( 4.481 -4.481 -0.192) 6.339 6.518 ( 1.317 -1.317 -0.723) 1.998 6.581 ( 0.150 -0.150 2.238) 2.248 6.648 ( 2.316 -2.316 -1.365) 3.548 6.770 ( 1.363 -1.363 0.932) 2.142 6.869 ( 2.450 -2.450 2.173) 4.090 6.901 ( 2.113 -2.113 -1.212) 3.225 7.067 ( 0.114 -0.114 -1.843) 1.850 7.107 ( 1.718 -1.718 0.394) 2.461 7.272 ( -3.484 3.484 0.179) 4.930 7.288 ( -2.286 2.286 0.571) 3.282 7.375 ( 0.064 -0.064 -0.763) 0.769 7.396 ( 0.218 -0.218 0.248) 0.395 7.459 ( -0.318 0.318 0.087) 0.458 7.473 ( -1.793 1.793 -1.921) 3.181 7.704 ( 1.832 -1.832 -0.677) 2.678 7.724 ( -1.132 1.132 0.888) 1.830 7.936 ( -2.520 2.520 -0.465) 3.594 8.014 ( -2.886 2.886 0.278) 4.091 8.055 ( -6.702 6.702 -4.453) 10.472 8.217 ( -5.608 5.608 3.909) 8.842 8.217 ( -3.943 3.943 1.377) 5.744 8.304 ( -5.973 5.973 0.389) 8.456 8.376 ( -4.178 4.178 -0.776) 5.960 8.414 ( -1.565 1.565 -0.475) 2.264 8.437 ( -1.414 1.414 4.824) 5.222 8.503 ( 0.827 -0.827 0.382) 1.231 8.538 ( -1.750 1.750 -2.783) 3.724 8.565 ( -2.800 2.800 -1.023) 4.090 8.645 ( -1.291 1.291 -0.578) 1.914 8.681 ( -2.034 2.034 -1.666) 3.324 8.764 ( 1.194 -1.194 -2.629) 3.125 8.858 ( 1.773 -1.773 1.268) 2.809 8.864 ( 2.337 -2.337 -0.319) 3.320 8.913 ( 3.251 -3.251 2.739) 5.351 8.945 ( 3.701 -3.701 -0.974) 5.324 9.003 ( 4.546 -4.546 1.192) 6.539 9.065 ( 0.072 -0.072 -3.230) 3.231 9.219 ( 1.178 -1.178 1.843) 2.485 9.240 ( 1.482 -1.482 0.089) 2.098 9.240 ( 1.816 -1.816 -0.330) 2.590 9.350 ( 1.602 -1.602 0.229) 2.277 9.354 ( 1.370 -1.370 0.410) 1.981 9.532 ( -1.115 1.115 -0.058) 1.578 9.575 ( 0.104 -0.104 1.698) 1.705 9.666 ( -2.322 2.322 -1.855) 3.771 9.717 ( -1.851 1.851 -0.431) 2.652 9.784 ( 1.868 -1.868 0.711) 2.736 9.791 ( 1.755 -1.755 0.299) 2.500 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 10.622 4.487 0.000) 11.531 1.536 ( 8.284 -4.048 0.000) 9.220 1.571 ( 8.549 10.307 -0.000) 13.391 1.645 ( 2.496 -2.781 0.000) 3.737 1.746 ( 2.326 -4.747 0.000) 5.286 1.793 ( 2.231 -3.015 0.000) 3.750 1.823 ( -0.433 -3.283 0.000) 3.312 1.865 ( 0.449 3.081 -0.000) 3.114 1.921 ( -1.490 0.842 -0.000) 1.711 2.002 ( -4.380 -4.576 0.000) 6.335 2.085 ( -2.197 -0.206 -0.000) 2.206 2.147 ( -1.591 1.694 -0.000) 2.324 2.219 ( -0.293 -0.382 0.000) 0.481 2.268 ( -2.890 -1.374 -0.000) 3.200 2.304 ( 2.764 1.811 0.000) 3.305 2.387 ( -0.650 -0.242 -0.000) 0.694 2.458 ( 6.295 4.355 0.000) 7.654 2.524 ( 0.501 6.230 -0.000) 6.250 2.593 ( 0.042 2.695 -0.000) 2.696 2.695 ( 4.812 5.193 -0.000) 7.080 2.714 ( 2.837 -2.159 0.000) 3.565 2.751 ( 0.730 -4.692 0.000) 4.749 2.815 ( 1.796 0.626 0.000) 1.902 2.841 ( -1.017 -1.222 0.000) 1.590 2.916 ( 0.127 -2.351 0.000) 2.355 2.943 ( -2.342 3.776 -0.000) 4.444 2.976 ( 1.050 -2.912 0.000) 3.095 3.041 ( -1.225 -4.166 0.000) 4.343 3.090 ( 1.631 2.925 -0.000) 3.349 3.135 ( 0.778 -0.149 0.000) 0.792 3.223 ( -0.725 1.338 -0.000) 1.522 3.234 ( 7.035 -3.628 0.000) 7.915 3.285 ( 0.705 -2.190 0.000) 2.301 3.317 ( 6.016 4.235 0.000) 7.357 3.403 ( 4.673 -8.933 0.000) 10.081 3.533 ( 2.688 0.344 0.000) 2.710 3.543 ( 1.905 -2.754 0.000) 3.349 3.595 ( 1.695 0.429 0.000) 1.748 3.648 ( -0.465 1.041 -0.000) 1.140 3.671 ( 0.726 2.496 -0.000) 2.600 3.736 ( 1.717 -2.371 0.000) 2.928 3.774 ( 0.196 -2.994 0.000) 3.000 3.837 ( -0.286 2.053 -0.000) 2.072 3.880 ( 1.554 2.414 -0.000) 2.871 3.886 ( -1.466 1.651 -0.000) 2.208 3.956 ( -3.670 2.192 -0.000) 4.275 3.988 ( -3.749 4.748 -0.000) 6.050 4.112 ( -2.743 -4.029 0.000) 4.874 4.597 ( -0.033 0.509 -0.000) 0.510 4.629 ( -1.451 -0.880 -0.000) 1.697 4.906 ( 3.933 -0.239 0.000) 3.940 4.918 ( 2.980 0.819 0.000) 3.090 5.185 ( -4.122 0.811 -0.000) 4.201 5.205 ( -3.065 -0.893 -0.000) 3.192 5.231 ( -4.309 1.335 -0.000) 4.511 5.295 ( -7.376 -1.429 -0.000) 7.513 5.608 ( -2.821 -0.007 -0.000) 2.821 5.622 ( -3.196 -1.305 -0.000) 3.452 5.742 ( 1.445 1.095 0.000) 1.813 5.787 ( -0.395 2.710 -0.000) 2.738 5.821 ( -1.358 -2.148 0.000) 2.541 5.887 ( -4.019 -0.303 -0.000) 4.030 5.928 ( -1.085 0.596 -0.000) 1.238 5.949 ( 1.744 0.669 0.000) 1.868 6.074 ( 0.445 0.230 0.000) 0.500 6.144 ( -1.998 -1.172 -0.000) 2.316 6.157 ( -4.446 1.869 -0.000) 4.823 6.174 ( -1.982 -0.736 -0.000) 2.114 6.231 ( -3.877 -3.891 0.000) 5.493 6.267 ( -3.629 -1.600 -0.000) 3.966 6.310 ( -3.269 2.677 -0.000) 4.226 6.329 ( -4.008 0.172 -0.000) 4.011 6.506 ( 0.802 0.908 -0.000) 1.211 6.582 ( -2.063 -2.016 -0.000) 2.885 6.645 ( 2.499 1.594 0.000) 2.964 6.760 ( -3.237 -1.918 -0.000) 3.762 6.829 ( -1.606 0.386 -0.000) 1.652 6.871 ( -4.210 -0.801 -0.000) 4.285 7.045 ( -1.280 1.768 -0.000) 2.183 7.092 ( -2.578 -0.131 -0.000) 2.581 7.289 ( 3.327 -0.462 0.000) 3.359 7.317 ( 0.817 -1.024 0.000) 1.310 7.364 ( 4.709 0.743 0.000) 4.767 7.434 ( -0.140 -0.528 0.000) 0.546 7.491 ( 1.144 0.641 0.000) 1.312 7.520 ( -0.870 3.607 -0.000) 3.711 7.607 ( 2.766 -1.589 0.000) 3.190 7.749 ( -5.152 -0.426 -0.000) 5.170 7.987 ( 3.799 1.620 0.000) 4.130 8.028 ( 3.081 -0.671 0.000) 3.154 8.161 ( 5.623 6.489 -0.000) 8.586 8.223 ( 9.849 -4.269 0.000) 10.735 8.318 ( 5.414 -1.512 0.000) 5.621 8.357 ( 0.779 -4.046 0.000) 4.120 8.382 ( 6.201 -1.778 0.000) 6.451 8.384 ( 4.546 -0.539 0.000) 4.578 8.454 ( 0.810 1.496 -0.000) 1.702 8.549 ( 1.338 -1.613 0.000) 2.096 8.596 ( 0.183 -1.378 0.000) 1.391 8.624 ( 0.725 1.512 -0.000) 1.677 8.660 ( 3.804 3.087 0.000) 4.899 8.679 ( 1.577 6.584 -0.000) 6.770 8.755 ( -1.581 -0.879 -0.000) 1.809 8.790 ( 1.686 -0.279 0.000) 1.709 8.830 ( -4.629 -2.782 -0.000) 5.401 8.890 ( -2.975 -0.254 -0.000) 2.986 8.911 ( -4.112 0.039 -0.000) 4.112 8.932 ( -4.660 -1.107 -0.000) 4.790 9.093 ( -2.098 3.812 -0.000) 4.351 9.178 ( -4.001 -2.400 -0.000) 4.666 9.209 ( -0.648 -0.608 -0.000) 0.889 9.255 ( -1.752 0.627 -0.000) 1.861 9.315 ( 0.090 -0.581 0.000) 0.588 9.348 ( -2.395 -0.082 -0.000) 2.396 9.546 ( 0.760 0.194 0.000) 0.784 9.575 ( -0.785 -1.317 0.000) 1.533 9.701 ( 1.261 2.224 -0.000) 2.557 9.733 ( -0.454 0.482 -0.000) 0.662 9.758 ( 0.310 -1.050 0.000) 1.095 9.772 ( -0.535 -0.775 0.000) 0.942 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 12.197 -12.197 12.669) 21.402 0.860 ( 12.465 -12.465 12.488) 21.603 1.426 ( 2.250 -2.250 -9.908) 10.407 1.444 ( 12.099 -12.099 15.802) 23.291 1.543 ( 10.223 -10.223 -3.464) 14.867 1.693 ( -1.510 1.510 1.026) 2.369 1.831 ( -0.576 0.576 -5.234) 5.297 1.971 ( -1.448 1.448 4.118) 4.599 2.011 ( -2.416 2.416 0.134) 3.420 2.045 ( -1.827 1.827 -1.741) 3.115 2.062 ( -1.901 1.901 1.479) 3.068 2.139 ( 1.149 -1.149 1.364) 2.121 2.156 ( 3.462 -3.462 0.751) 4.953 2.212 ( -1.078 1.078 3.776) 4.072 2.331 ( 2.400 -2.400 -1.358) 3.655 2.339 ( -0.163 0.163 1.730) 1.745 2.378 ( -0.256 0.256 -0.667) 0.759 2.388 ( 0.588 -0.588 2.565) 2.696 2.469 ( -1.046 1.046 -1.303) 1.971 2.512 ( 2.118 -2.118 1.194) 3.225 2.580 ( 2.764 -2.764 -4.750) 6.152 2.647 ( 4.760 -4.760 -2.823) 7.300 2.675 ( 2.339 -2.339 0.643) 3.369 2.754 ( 3.329 -3.329 0.402) 4.726 2.831 ( 0.867 -0.867 -4.808) 4.962 2.834 ( 6.939 -6.939 -1.998) 10.014 2.963 ( 1.139 -1.139 -5.707) 5.930 2.983 ( -0.070 0.070 -0.947) 0.953 3.021 ( 1.443 -1.443 0.970) 2.260 3.054 ( 1.407 -1.407 -5.398) 5.753 3.101 ( 0.626 -0.626 1.360) 1.623 3.176 ( -0.252 0.252 0.211) 0.414 3.277 ( 0.943 -0.943 -3.908) 4.129 3.289 ( 2.557 -2.557 -1.192) 3.808 3.358 ( -2.813 2.813 -1.747) 4.344 3.443 ( -2.522 2.522 2.826) 4.550 3.564 ( -2.322 2.322 -1.165) 3.484 3.602 ( 1.347 -1.347 1.718) 2.565 3.623 ( -1.806 1.806 2.502) 3.575 3.680 ( -0.496 0.496 -4.103) 4.163 3.730 ( -0.239 0.239 2.561) 2.583 3.805 ( -0.715 0.715 1.678) 1.959 3.834 ( 1.367 -1.367 2.933) 3.512 3.904 ( 1.418 -1.418 -2.536) 3.233 3.951 ( -0.267 0.267 4.956) 4.970 4.005 ( -0.206 0.206 4.608) 4.617 4.017 ( -1.069 1.069 0.817) 1.718 4.231 ( -1.877 1.877 -3.448) 4.352 4.618 ( 0.275 -0.275 -0.669) 0.774 4.672 ( 0.201 -0.201 -3.063) 3.076 4.824 ( 0.351 -0.351 1.447) 1.530 4.852 ( 0.895 -0.895 -0.128) 1.272 5.225 ( -0.111 0.111 0.664) 0.683 5.282 ( -2.115 2.115 -1.420) 3.311 5.518 ( -2.500 2.500 0.389) 3.557 5.529 ( -4.022 4.022 -0.320) 5.697 5.675 ( 1.121 -1.121 -1.503) 2.185 5.689 ( -0.531 0.531 -0.768) 1.075 5.789 ( -1.724 1.724 1.634) 2.936 5.837 ( -0.256 0.256 -2.451) 2.477 5.885 ( -0.939 0.939 1.039) 1.686 5.903 ( 0.989 -0.989 1.205) 1.846 5.987 ( 0.288 -0.288 -0.205) 0.456 6.103 ( 0.687 -0.687 -1.860) 2.098 6.130 ( -5.275 5.275 2.452) 7.853 6.194 ( -3.471 3.471 -1.569) 5.153 6.249 ( -2.357 2.357 0.800) 3.428 6.272 ( -1.604 1.604 -0.189) 2.276 6.399 ( -3.694 3.694 4.157) 6.677 6.475 ( -4.886 4.886 -1.153) 7.006 6.569 ( -3.839 3.839 -2.020) 5.793 6.586 ( -4.982 4.982 -2.425) 7.451 6.678 ( -5.195 5.195 -0.054) 7.347 6.687 ( -5.071 5.071 -1.384) 7.304 6.816 ( -5.141 5.141 0.866) 7.322 6.865 ( -3.337 3.337 0.865) 4.798 6.941 ( 4.478 -4.478 3.108) 7.055 6.979 ( -0.885 0.885 2.012) 2.370 7.030 ( -3.759 3.759 -0.969) 5.403 7.187 ( -1.767 1.767 -1.950) 3.170 7.194 ( 0.224 -0.224 2.951) 2.968 7.225 ( -0.174 0.174 -2.407) 2.420 7.350 ( 1.538 -1.538 -1.783) 2.813 7.379 ( 2.496 -2.496 -0.159) 3.533 7.386 ( 1.201 -1.201 -1.440) 2.227 7.409 ( 1.958 -1.958 -1.728) 3.264 7.609 ( 3.284 -3.284 2.697) 5.370 7.707 ( 1.226 -1.226 1.866) 2.547 7.791 ( 4.262 -4.262 -1.111) 6.129 7.843 ( 4.984 -4.984 -1.164) 7.144 7.891 ( 3.129 -3.129 2.815) 5.245 7.931 ( 6.947 -6.947 0.330) 9.831 8.050 ( 2.205 -2.205 0.189) 3.124 8.076 ( 4.219 -4.219 -1.577) 6.171 8.243 ( 1.817 -1.817 -0.845) 2.704 8.304 ( 3.424 -3.424 -1.347) 5.026 8.385 ( -0.193 0.193 3.770) 3.780 8.439 ( 3.200 -3.200 1.836) 4.884 8.444 ( 2.449 -2.449 1.765) 3.887 8.546 ( 0.344 -0.344 -1.916) 1.977 8.632 ( -0.699 0.699 1.195) 1.551 8.686 ( -2.120 2.120 1.167) 3.217 8.728 ( 2.571 -2.571 1.771) 4.045 8.841 ( 2.084 -2.084 -0.715) 3.032 8.939 ( -1.467 1.467 0.223) 2.086 9.051 ( -2.854 2.854 -3.676) 5.460 9.094 ( -3.332 3.332 3.842) 6.080 9.152 ( -3.398 3.398 0.649) 4.849 9.158 ( -2.900 2.900 -0.293) 4.112 9.239 ( -1.290 1.290 -1.360) 2.276 9.321 ( -1.055 1.055 0.381) 1.539 9.340 ( -2.494 2.494 -0.580) 3.575 9.376 ( 1.118 -1.118 0.326) 1.615 9.399 ( -0.293 0.293 -1.748) 1.797 9.481 ( 0.823 -0.823 -0.448) 1.247 9.548 ( 1.563 -1.563 -3.820) 4.414 9.573 ( 1.791 -1.791 1.943) 3.193 9.619 ( 2.587 -2.587 -0.417) 3.683 9.881 ( -2.761 2.761 0.877) 4.001 9.886 ( -2.423 2.423 0.217) 3.434 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -17.228 0.000 -0.000) 17.228 0.959 ( -21.403 0.000 -0.000) 21.403 1.427 ( -1.768 0.000 -0.000) 1.768 1.617 ( -12.571 0.000 -0.000) 12.571 1.625 ( 3.120 -0.000 0.000) 3.120 1.760 ( -9.004 0.000 -0.000) 9.004 1.830 ( 2.697 -0.000 0.000) 2.697 1.905 ( 8.487 -0.000 0.000) 8.487 1.944 ( 1.895 -0.000 0.000) 1.895 1.986 ( -1.610 0.000 -0.000) 1.610 2.033 ( 6.253 -0.000 0.000) 6.253 2.106 ( -1.631 0.000 -0.000) 1.631 2.125 ( -1.206 0.000 -0.000) 1.206 2.254 ( -1.848 0.000 -0.000) 1.848 2.316 ( -0.452 0.000 -0.000) 0.452 2.320 ( -6.012 0.000 -0.000) 6.012 2.374 ( 1.412 -0.000 0.000) 1.412 2.402 ( -8.543 0.000 -0.000) 8.543 2.543 ( -2.825 0.000 -0.000) 2.825 2.577 ( -1.480 0.000 -0.000) 1.480 2.658 ( -1.511 0.000 -0.000) 1.511 2.734 ( -3.747 0.000 -0.000) 3.747 2.755 ( -2.801 0.000 -0.000) 2.801 2.803 ( -1.375 0.000 -0.000) 1.375 2.865 ( -6.047 0.000 -0.000) 6.047 2.892 ( 0.161 -0.000 0.000) 0.161 2.920 ( -1.255 0.000 -0.000) 1.255 3.004 ( -0.246 0.000 -0.000) 0.246 3.051 ( -3.295 0.000 -0.000) 3.295 3.070 ( 3.674 -0.000 0.000) 3.674 3.164 ( -1.555 0.000 -0.000) 1.555 3.206 ( 0.923 -0.000 0.000) 0.923 3.296 ( -2.108 0.000 -0.000) 2.108 3.340 ( 7.628 -0.000 0.000) 7.628 3.430 ( 0.961 -0.000 0.000) 0.961 3.456 ( 2.508 -0.000 0.000) 2.508 3.483 ( -4.968 0.000 -0.000) 4.968 3.577 ( 0.562 -0.000 0.000) 0.562 3.599 ( -2.057 0.000 -0.000) 2.057 3.625 ( -0.629 0.000 -0.000) 0.629 3.673 ( 6.140 -0.000 0.000) 6.140 3.718 ( 5.258 -0.000 0.000) 5.258 3.810 ( -2.904 0.000 -0.000) 2.904 3.878 ( 2.053 -0.000 0.000) 2.053 3.994 ( -1.647 0.000 -0.000) 1.647 3.997 ( -1.167 0.000 -0.000) 1.167 4.002 ( -3.304 0.000 -0.000) 3.304 4.222 ( 3.615 -0.000 0.000) 3.615 4.624 ( 0.166 -0.000 0.000) 0.166 4.748 ( 0.266 -0.000 0.000) 0.266 4.749 ( 2.517 -0.000 0.000) 2.517 4.802 ( 0.274 -0.000 0.000) 0.274 5.255 ( -2.440 0.000 -0.000) 2.440 5.433 ( -1.321 0.000 -0.000) 1.321 5.462 ( 6.250 -0.000 0.000) 6.250 5.505 ( 0.140 -0.000 0.000) 0.140 5.669 ( 0.997 -0.000 0.000) 0.997 5.705 ( -1.893 0.000 -0.000) 1.893 5.725 ( 2.192 -0.000 0.000) 2.192 5.826 ( 4.156 -0.000 0.000) 4.156 5.857 ( 7.034 -0.000 0.000) 7.034 5.893 ( 3.114 -0.000 0.000) 3.114 5.928 ( -2.626 0.000 -0.000) 2.626 6.044 ( -0.251 0.000 -0.000) 0.251 6.123 ( 4.887 -0.000 0.000) 4.887 6.211 ( -2.436 0.000 -0.000) 2.436 6.296 ( 0.648 -0.000 0.000) 0.648 6.300 ( 0.641 -0.000 0.000) 0.641 6.338 ( 0.056 -0.000 0.000) 0.056 6.445 ( 6.249 -0.000 0.000) 6.249 6.472 ( 8.957 -0.000 0.000) 8.957 6.490 ( 2.133 -0.000 0.000) 2.133 6.683 ( 2.218 -0.000 0.000) 2.218 6.721 ( 3.671 -0.000 0.000) 3.671 6.781 ( 1.820 -0.000 0.000) 1.820 6.905 ( 1.199 -0.000 0.000) 1.199 6.939 ( -0.916 0.000 -0.000) 0.916 6.960 ( -3.443 0.000 -0.000) 3.443 7.058 ( 1.988 -0.000 0.000) 1.988 7.068 ( 2.038 -0.000 0.000) 2.038 7.207 ( 1.501 -0.000 0.000) 1.501 7.240 ( 0.050 -0.000 0.000) 0.050 7.369 ( -0.495 0.000 -0.000) 0.495 7.375 ( -1.209 0.000 -0.000) 1.209 7.398 ( -2.346 0.000 -0.000) 2.346 7.513 ( 0.647 -0.000 0.000) 0.647 7.515 ( -0.046 0.000 -0.000) 0.046 7.662 ( -2.938 0.000 -0.000) 2.938 7.855 ( -6.176 0.000 -0.000) 6.176 7.875 ( 1.376 -0.000 0.000) 1.376 7.921 ( -1.585 0.000 -0.000) 1.585 8.012 ( -6.626 0.000 -0.000) 6.626 8.016 ( 3.059 -0.000 0.000) 3.059 8.182 ( -6.042 0.000 -0.000) 6.042 8.260 ( -12.891 0.000 -0.000) 12.891 8.262 ( 2.258 -0.000 0.000) 2.258 8.395 ( -0.368 0.000 -0.000) 0.368 8.410 ( -6.739 0.000 -0.000) 6.739 8.464 ( 0.174 -0.000 0.000) 0.174 8.531 ( 1.287 -0.000 0.000) 1.287 8.640 ( -2.594 0.000 -0.000) 2.594 8.661 ( 0.368 -0.000 0.000) 0.368 8.821 ( -5.422 0.000 -0.000) 5.422 8.848 ( 3.518 -0.000 0.000) 3.518 8.913 ( 5.501 -0.000 0.000) 5.501 8.960 ( -0.762 0.000 -0.000) 0.762 9.072 ( 4.265 -0.000 0.000) 4.265 9.073 ( 7.203 -0.000 0.000) 7.203 9.187 ( -1.475 0.000 -0.000) 1.475 9.189 ( 2.110 -0.000 0.000) 2.110 9.253 ( 0.914 -0.000 0.000) 0.914 9.335 ( -0.612 0.000 -0.000) 0.612 9.383 ( 2.684 -0.000 0.000) 2.684 9.473 ( 1.127 -0.000 0.000) 1.127 9.509 ( -2.108 0.000 -0.000) 2.108 9.593 ( -4.252 0.000 -0.000) 4.252 9.625 ( -1.144 0.000 -0.000) 1.144 9.683 ( -2.514 0.000 -0.000) 2.514 9.813 ( 3.249 -0.000 0.000) 3.249 9.855 ( 3.362 -0.000 0.000) 3.362 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 12.210 0.000 17.804) 21.588 0.741 ( 16.304 0.000 16.499) 23.196 1.272 ( 22.662 0.000 32.354) 39.501 1.408 ( 2.040 -0.000 -13.480) 13.634 1.452 ( 5.150 -0.000 -14.186) 15.092 1.712 ( -3.826 0.000 -0.182) 3.831 1.878 ( -0.439 -0.000 -3.234) 3.263 1.941 ( 2.346 0.000 4.153) 4.770 2.005 ( -5.462 0.000 0.151) 5.464 2.053 ( 0.040 0.000 1.153) 1.153 2.097 ( -1.350 0.000 1.735) 2.198 2.123 ( -0.770 0.000 0.067) 0.773 2.146 ( -2.374 0.000 0.180) 2.381 2.231 ( 1.499 0.000 4.341) 4.593 2.300 ( 0.944 -0.000 -1.024) 1.392 2.352 ( -2.229 0.000 1.815) 2.874 2.357 ( -0.731 0.000 0.232) 0.767 2.379 ( -2.762 0.000 0.380) 2.788 2.471 ( 4.641 0.000 0.597) 4.680 2.508 ( 6.700 -0.000 -1.337) 6.833 2.561 ( 1.341 -0.000 -7.827) 7.941 2.621 ( 5.103 -0.000 -1.605) 5.350 2.673 ( 5.890 -0.000 -3.299) 6.751 2.683 ( 5.099 -0.000 -1.280) 5.257 2.716 ( 6.170 -0.000 -0.055) 6.170 2.853 ( -0.485 -0.000 -6.654) 6.671 2.927 ( 0.862 0.000 2.174) 2.339 2.993 ( -0.807 -0.000 -5.496) 5.554 3.003 ( 1.011 -0.000 -3.892) 4.021 3.027 ( 4.212 -0.000 -2.745) 5.027 3.132 ( -1.046 0.000 5.702) 5.797 3.156 ( 0.708 0.000 5.470) 5.516 3.239 ( -0.647 -0.000 -5.026) 5.067 3.292 ( 2.960 -0.000 -4.412) 5.313 3.401 ( -5.161 -0.000 -2.131) 5.583 3.480 ( -0.818 0.000 1.428) 1.646 3.570 ( -2.474 -0.000 -1.063) 2.693 3.589 ( -4.625 0.000 0.926) 4.717 3.636 ( 1.565 0.000 1.445) 2.130 3.709 ( -1.662 0.000 3.520) 3.893 3.745 ( 1.152 -0.000 0.025) 1.153 3.754 ( -2.993 0.000 -0.009) 2.993 3.834 ( 0.147 0.000 1.736) 1.742 3.899 ( 3.895 -0.000 -1.940) 4.352 3.960 ( -0.813 0.000 6.009) 6.064 4.003 ( 0.088 0.000 2.310) 2.312 4.026 ( 0.688 0.000 2.727) 2.812 4.251 ( -2.448 -0.000 -3.599) 4.352 4.608 ( 0.743 -0.000 -1.422) 1.604 4.669 ( 2.916 -0.000 -3.875) 4.850 4.823 ( -0.925 0.000 0.581) 1.093 4.829 ( -0.604 0.000 1.385) 1.511 5.227 ( 0.548 0.000 0.902) 1.056 5.334 ( 1.809 -0.000 -3.452) 3.897 5.530 ( -4.137 0.000 -0.111) 4.138 5.605 ( -0.796 0.000 1.948) 2.104 5.634 ( 0.919 -0.000 -1.689) 1.923 5.696 ( -0.790 -0.000 -0.607) 0.996 5.795 ( -2.091 0.000 1.926) 2.843 5.844 ( 1.411 -0.000 -1.299) 1.918 5.866 ( -1.512 -0.000 -0.577) 1.619 5.936 ( 0.529 0.000 1.151) 1.266 5.969 ( -1.795 -0.000 -0.512) 1.866 6.075 ( 0.634 -0.000 -1.958) 2.058 6.171 ( -6.167 0.000 1.304) 6.304 6.260 ( -5.077 0.000 0.428) 5.095 6.281 ( -0.341 0.000 0.950) 1.009 6.307 ( -0.611 0.000 0.018) 0.611 6.463 ( -4.902 0.000 3.754) 6.175 6.523 ( -1.402 0.000 0.585) 1.519 6.585 ( -9.110 -0.000 -3.439) 9.737 6.681 ( -7.830 -0.000 -3.302) 8.498 6.740 ( -3.535 -0.000 -1.045) 3.686 6.757 ( -2.895 -0.000 -0.694) 2.977 6.829 ( -0.411 0.000 1.837) 1.882 6.907 ( 0.041 0.000 3.980) 3.980 6.941 ( -1.913 0.000 0.718) 2.043 6.973 ( 0.455 0.000 3.281) 3.313 7.108 ( -2.970 -0.000 -0.567) 3.024 7.171 ( -2.471 0.000 1.575) 2.931 7.220 ( -0.594 -0.000 -3.596) 3.645 7.239 ( -2.650 -0.000 -1.599) 3.095 7.298 ( 0.029 -0.000 -3.299) 3.299 7.350 ( 2.386 -0.000 0.135) 2.390 7.357 ( 1.993 -0.000 -1.445) 2.462 7.401 ( 3.780 -0.000 -3.301) 5.019 7.551 ( 0.517 0.000 3.195) 3.236 7.681 ( -0.082 0.000 2.305) 2.306 7.743 ( 3.937 0.000 0.442) 3.962 7.807 ( 9.238 -0.000 -0.652) 9.261 7.816 ( 4.871 -0.000 0.202) 4.875 7.869 ( 5.840 0.000 2.587) 6.387 8.020 ( 2.842 -0.000 -2.152) 3.565 8.050 ( 5.181 -0.000 -0.371) 5.195 8.195 ( -3.009 -0.000 -0.803) 3.114 8.305 ( -1.912 0.000 2.068) 2.817 8.340 ( 5.241 0.000 3.385) 6.239 8.405 ( 1.657 0.000 1.702) 2.375 8.443 ( 3.438 0.000 0.448) 3.467 8.541 ( 1.882 -0.000 -1.188) 2.225 8.631 ( -1.926 0.000 3.592) 4.076 8.665 ( -2.487 -0.000 -0.715) 2.588 8.753 ( 2.023 0.000 0.654) 2.126 8.809 ( 2.179 -0.000 -0.723) 2.296 8.957 ( -1.560 -0.000 -0.285) 1.586 9.078 ( -3.394 -0.000 -2.417) 4.167 9.128 ( -4.157 0.000 1.914) 4.576 9.193 ( -3.376 0.000 1.438) 3.670 9.232 ( -0.702 -0.000 -0.685) 0.981 9.255 ( -4.218 0.000 0.712) 4.278 9.286 ( -3.718 -0.000 -0.321) 3.731 9.305 ( -0.041 -0.000 -1.525) 1.526 9.384 ( 2.794 0.000 1.119) 3.010 9.453 ( 1.993 -0.000 -1.784) 2.675 9.471 ( 2.043 -0.000 -1.682) 2.647 9.520 ( 1.463 -0.000 -1.325) 1.974 9.569 ( 2.432 -0.000 -1.394) 2.803 9.582 ( 3.682 0.000 0.327) 3.696 9.905 ( -3.874 0.000 0.832) 3.962 9.924 ( -2.932 0.000 0.786) 3.036 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -0.000 8.243 -0.000) 8.243 1.502 ( 0.000 11.484 0.000) 11.484 1.592 ( -0.000 6.910 0.000) 6.910 1.637 ( 0.000 3.137 0.000) 3.137 1.739 ( 0.000 2.145 0.000) 2.145 1.785 ( 0.000 1.321 0.000) 1.321 1.850 ( 0.000 0.664 -0.000) 0.664 1.866 ( -0.000 -0.250 0.000) 0.250 1.965 ( 0.000 -1.867 -0.000) 1.867 1.970 ( 0.000 1.021 0.000) 1.021 2.073 ( 0.000 -4.601 -0.000) 4.601 2.106 ( -0.000 -6.681 0.000) 6.681 2.220 ( -0.000 3.943 0.000) 3.943 2.271 ( 0.000 -1.901 0.000) 1.901 2.349 ( -0.000 4.401 0.000) 4.401 2.360 ( 0.000 -3.081 -0.000) 3.081 2.486 ( 0.000 0.453 -0.000) 0.453 2.498 ( -0.000 6.062 0.000) 6.062 2.613 ( 0.000 2.556 0.000) 2.556 2.667 ( 0.000 -2.137 -0.000) 2.137 2.743 ( 0.000 2.097 0.000) 2.097 2.750 ( 0.000 3.380 0.000) 3.380 2.798 ( 0.000 4.501 0.000) 4.501 2.839 ( 0.000 0.462 0.000) 0.462 2.890 ( 0.000 -2.041 -0.000) 2.041 2.966 ( 0.000 0.547 0.000) 0.547 2.996 ( 0.000 -1.811 0.000) 1.811 3.012 ( -0.000 -1.698 -0.000) 1.698 3.081 ( 0.000 2.676 0.000) 2.676 3.140 ( 0.000 1.641 0.000) 1.641 3.214 ( -0.000 -0.095 0.000) 0.095 3.255 ( 0.000 1.352 -0.000) 1.352 3.292 ( 0.000 4.962 0.000) 4.962 3.319 ( 0.000 3.445 0.000) 3.445 3.392 ( 0.000 6.045 0.000) 6.045 3.542 ( 0.000 1.664 -0.000) 1.664 3.559 ( 0.000 2.046 0.000) 2.046 3.581 ( 0.000 2.075 -0.000) 2.075 3.662 ( 0.000 1.367 0.000) 1.367 3.667 ( -0.000 -0.386 -0.000) 0.386 3.720 ( 0.000 1.161 -0.000) 1.161 3.766 ( 0.000 1.263 0.000) 1.263 3.864 ( 0.000 -1.730 -0.000) 1.730 3.868 ( -0.000 1.901 0.000) 1.901 3.886 ( 0.000 -1.175 0.000) 1.175 3.921 ( 0.000 -3.023 0.000) 3.023 4.033 ( 0.000 -4.343 0.000) 4.343 4.095 ( -0.000 -2.551 0.000) 2.551 4.597 ( 0.000 -0.065 0.000) 0.065 4.629 ( 0.000 -1.410 0.000) 1.410 4.906 ( 0.000 3.926 0.000) 3.926 4.918 ( 0.000 2.951 0.000) 2.951 5.185 ( 0.000 -3.914 0.000) 3.914 5.203 ( 0.000 -3.415 0.000) 3.415 5.234 ( 0.000 -3.957 0.000) 3.957 5.298 ( 0.000 -7.644 0.000) 7.644 5.610 ( 0.000 -2.843 0.000) 2.843 5.628 ( 0.000 -3.501 0.000) 3.501 5.747 ( 0.000 1.061 0.000) 1.061 5.755 ( 0.000 0.304 0.000) 0.304 5.849 ( 0.000 -1.747 0.000) 1.747 5.882 ( 0.000 -3.411 0.000) 3.411 5.927 ( 0.000 -1.210 0.000) 1.210 5.946 ( 0.000 1.976 0.000) 1.976 6.082 ( 0.000 1.039 0.000) 1.039 6.113 ( 0.000 -2.873 0.000) 2.873 6.171 ( 0.000 -1.908 0.000) 1.908 6.176 ( 0.000 -4.943 0.000) 4.943 6.229 ( 0.000 -2.216 0.000) 2.216 6.283 ( 0.000 -4.099 0.000) 4.099 6.300 ( 0.000 -4.003 0.000) 4.003 6.327 ( 0.000 -3.850 0.000) 3.850 6.510 ( 0.000 0.897 0.000) 0.897 6.591 ( 0.000 -1.788 0.000) 1.788 6.618 ( 0.000 0.659 -0.000) 0.659 6.759 ( 0.000 -4.201 0.000) 4.201 6.860 ( 0.000 -2.486 -0.000) 2.486 6.862 ( -0.000 -0.550 0.000) 0.550 7.059 ( 0.000 -0.395 0.000) 0.395 7.090 ( 0.000 -2.391 -0.000) 2.391 7.317 ( 0.000 2.944 0.000) 2.944 7.327 ( 0.000 2.681 -0.000) 2.681 7.358 ( 0.000 0.755 0.000) 0.755 7.395 ( 0.000 0.253 0.000) 0.253 7.453 ( 0.000 0.339 0.000) 0.339 7.512 ( 0.000 -0.106 0.000) 0.106 7.647 ( 0.000 1.579 0.000) 1.579 7.749 ( 0.000 -2.552 -0.000) 2.552 7.969 ( 0.000 3.487 0.000) 3.487 8.035 ( 0.000 3.126 0.000) 3.126 8.190 ( 0.000 3.498 0.000) 3.498 8.204 ( -0.000 9.720 -0.000) 9.720 8.285 ( 0.000 3.097 -0.000) 3.097 8.358 ( 0.000 10.951 0.000) 10.951 8.390 ( 0.000 3.805 0.000) 3.805 8.426 ( 0.000 1.619 0.000) 1.619 8.497 ( -0.000 2.532 0.000) 2.532 8.497 ( 0.000 -1.822 -0.000) 1.822 8.602 ( -0.000 0.039 0.000) 0.039 8.604 ( 0.000 0.628 -0.000) 0.628 8.652 ( 0.000 4.058 -0.000) 4.058 8.675 ( -0.000 2.015 0.000) 2.015 8.781 ( -0.000 -2.723 0.000) 2.723 8.785 ( 0.000 3.459 -0.000) 3.459 8.828 ( 0.000 -5.189 -0.000) 5.189 8.889 ( 0.000 -2.900 0.000) 2.900 8.901 ( 0.000 -4.324 0.000) 4.324 8.941 ( -0.000 -4.724 0.000) 4.724 9.086 ( 0.000 -1.405 0.000) 1.405 9.177 ( 0.000 -3.909 0.000) 3.909 9.216 ( 0.000 -1.439 -0.000) 1.439 9.252 ( 0.000 -1.409 0.000) 1.409 9.318 ( 0.000 0.038 -0.000) 0.038 9.347 ( 0.000 -2.398 0.000) 2.398 9.547 ( 0.000 0.590 0.000) 0.590 9.574 ( 0.000 -0.707 0.000) 0.707 9.703 ( 0.000 1.381 0.000) 1.381 9.745 ( -0.000 -0.284 -0.000) 0.284 9.751 ( 0.000 0.284 0.000) 0.284 9.766 ( -0.000 -0.710 0.000) 0.710 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 11.252 7.291 0.000) 13.408 1.379 ( 5.831 -6.193 0.000) 8.506 1.417 ( 5.753 13.657 -0.000) 14.819 1.598 ( 1.795 -6.895 0.000) 7.125 1.659 ( 5.719 -4.183 0.000) 7.086 1.735 ( 2.107 -5.284 0.000) 5.688 1.826 ( 0.265 0.158 0.000) 0.308 1.869 ( -0.630 -0.007 -0.000) 0.630 1.912 ( 1.713 -0.786 0.000) 1.885 2.039 ( -1.637 -0.934 -0.000) 1.885 2.107 ( 3.293 4.110 -0.000) 5.267 2.135 ( 0.824 2.047 -0.000) 2.206 2.232 ( 0.521 3.320 -0.000) 3.361 2.263 ( 0.197 0.101 0.000) 0.222 2.325 ( 1.067 -0.047 0.000) 1.068 2.346 ( -0.732 0.515 -0.000) 0.895 2.439 ( -2.420 1.030 -0.000) 2.630 2.545 ( -1.893 1.558 -0.000) 2.452 2.580 ( 0.342 1.817 -0.000) 1.849 2.619 ( 1.708 9.930 -0.000) 10.076 2.685 ( 0.281 -0.542 0.000) 0.611 2.729 ( 1.231 -4.132 0.000) 4.311 2.780 ( 1.138 -0.635 0.000) 1.304 2.840 ( 0.241 0.082 0.000) 0.254 2.910 ( 1.500 -3.914 0.000) 4.191 2.936 ( 2.036 -2.279 0.000) 3.056 2.959 ( 3.705 -0.559 0.000) 3.747 3.012 ( -0.115 -0.270 0.000) 0.293 3.051 ( 2.458 -0.061 0.000) 2.459 3.083 ( 2.646 0.583 0.000) 2.710 3.143 ( 0.787 -7.087 0.000) 7.131 3.198 ( 3.744 1.432 0.000) 4.008 3.262 ( 1.976 -1.692 0.000) 2.601 3.316 ( -0.537 -2.142 0.000) 2.209 3.338 ( -3.171 -1.862 -0.000) 3.677 3.444 ( 3.559 -4.930 0.000) 6.080 3.524 ( 2.077 0.164 0.000) 2.084 3.568 ( 0.180 1.135 -0.000) 1.149 3.623 ( 1.894 -3.759 0.000) 4.209 3.639 ( 1.946 4.575 -0.000) 4.971 3.708 ( 1.060 0.899 0.000) 1.390 3.742 ( 1.802 5.117 -0.000) 5.425 3.841 ( 0.106 -0.673 0.000) 0.681 3.858 ( 0.316 1.623 -0.000) 1.654 3.959 ( -3.794 0.134 -0.000) 3.797 4.020 ( -1.996 1.954 -0.000) 2.794 4.055 ( -2.189 3.732 -0.000) 4.326 4.138 ( -0.211 -4.128 0.000) 4.133 4.607 ( -0.895 -0.020 -0.000) 0.895 4.664 ( -2.031 -0.751 -0.000) 2.165 4.814 ( 4.611 -0.454 0.000) 4.633 4.852 ( 3.052 1.282 0.000) 3.310 5.278 ( -3.493 -0.330 -0.000) 3.509 5.310 ( -3.217 -0.315 -0.000) 3.232 5.320 ( -7.252 -0.906 -0.000) 7.309 5.445 ( -6.701 1.104 -0.000) 6.791 5.667 ( -2.330 -0.648 -0.000) 2.419 5.675 ( -1.569 -1.395 -0.000) 2.100 5.728 ( -0.089 0.115 -0.000) 0.145 5.785 ( 1.264 2.028 -0.000) 2.390 5.813 ( 3.221 -0.515 0.000) 3.262 5.865 ( 0.980 -0.632 0.000) 1.166 5.949 ( -1.784 1.509 -0.000) 2.336 6.049 ( -2.459 0.177 -0.000) 2.465 6.075 ( -1.608 0.901 -0.000) 1.843 6.164 ( -2.725 -0.541 -0.000) 2.778 6.236 ( -4.328 -3.197 -0.000) 5.381 6.276 ( -4.670 2.277 -0.000) 5.195 6.307 ( -1.398 0.241 -0.000) 1.418 6.320 ( -1.891 -3.944 0.000) 4.374 6.363 ( -1.274 2.379 -0.000) 2.699 6.414 ( -3.982 -0.114 -0.000) 3.983 6.573 ( -7.195 -1.309 -0.000) 7.313 6.651 ( -2.648 1.828 -0.000) 3.217 6.659 ( -5.466 -0.980 -0.000) 5.553 6.846 ( -3.451 -2.965 -0.000) 4.550 6.862 ( -3.735 2.410 -0.000) 4.445 6.958 ( -3.982 -0.273 -0.000) 3.991 7.072 ( 0.196 0.628 -0.000) 0.658 7.117 ( 1.726 1.252 0.000) 2.132 7.216 ( 2.313 0.170 0.000) 2.319 7.283 ( 2.738 2.390 0.000) 3.634 7.318 ( -1.909 -3.025 0.000) 3.577 7.423 ( 1.683 0.272 0.000) 1.705 7.460 ( 1.897 -2.288 0.000) 2.972 7.503 ( 3.456 3.442 0.000) 4.877 7.541 ( 2.310 -2.782 0.000) 3.616 7.812 ( 1.846 3.906 -0.000) 4.320 7.888 ( 4.006 -1.856 0.000) 4.415 7.932 ( 4.150 1.894 0.000) 4.562 8.012 ( 8.635 -5.677 0.000) 10.334 8.079 ( 3.587 5.366 -0.000) 6.454 8.149 ( 6.919 0.567 0.000) 6.942 8.246 ( 5.545 -3.630 0.000) 6.627 8.340 ( 0.983 1.817 -0.000) 2.066 8.359 ( -0.505 -1.882 0.000) 1.949 8.424 ( 1.389 1.444 -0.000) 2.003 8.519 ( 1.746 -1.561 0.000) 2.342 8.534 ( 4.749 2.038 0.000) 5.168 8.618 ( 0.485 -2.858 0.000) 2.899 8.620 ( -0.007 3.058 -0.000) 3.058 8.655 ( 0.292 6.412 -0.000) 6.418 8.717 ( 2.080 -6.822 0.000) 7.132 8.844 ( -3.212 1.590 -0.000) 3.584 8.896 ( -1.715 -0.601 -0.000) 1.817 8.955 ( -1.437 0.287 -0.000) 1.465 8.975 ( -1.452 -2.002 0.000) 2.473 8.990 ( -2.910 3.417 -0.000) 4.488 9.142 ( -1.961 1.028 -0.000) 2.214 9.216 ( -0.313 -2.384 0.000) 2.405 9.269 ( -3.054 0.346 -0.000) 3.073 9.285 ( -1.041 0.851 -0.000) 1.344 9.314 ( -0.749 -1.211 0.000) 1.424 9.411 ( -3.199 -0.442 -0.000) 3.230 9.535 ( 0.288 0.018 0.000) 0.289 9.599 ( -1.476 -1.595 0.000) 2.174 9.673 ( 1.500 1.183 0.000) 1.910 9.744 ( -0.566 1.838 -0.000) 1.923 9.762 ( -0.746 -1.256 0.000) 1.461 9.781 ( -0.292 -0.614 0.000) 0.680 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 7.122 -9.165 0.000) 11.607 1.408 ( 9.165 -7.122 0.000) 11.607 1.582 ( 5.152 -7.673 0.000) 9.242 1.582 ( 7.673 -5.152 0.000) 9.242 1.716 ( -2.721 -4.203 0.000) 5.008 1.716 ( 4.203 2.721 0.000) 5.008 1.870 ( -5.891 -4.676 -0.000) 7.522 1.870 ( 4.676 5.891 -0.000) 7.522 1.955 ( -3.667 1.045 -0.000) 3.813 1.955 ( -1.045 3.667 -0.000) 3.813 2.149 ( -3.722 0.442 0.000) 3.748 2.149 ( -0.442 3.722 0.000) 3.748 2.248 ( -2.693 -1.012 -0.000) 2.877 2.248 ( 1.012 2.693 -0.000) 2.877 2.345 ( -1.141 -2.094 0.000) 2.384 2.345 ( 2.094 1.141 0.000) 2.384 2.512 ( 0.155 -5.832 0.000) 5.834 2.512 ( 5.832 -0.155 0.000) 5.834 2.630 ( 2.362 -3.113 0.000) 3.908 2.630 ( 3.113 -2.362 0.000) 3.908 2.688 ( 2.084 -4.540 0.000) 4.996 2.688 ( 4.540 -2.084 0.000) 4.996 2.827 ( 0.151 -0.825 0.000) 0.839 2.827 ( 0.825 -0.151 0.000) 0.839 2.880 ( -1.551 -4.721 0.000) 4.969 2.880 ( 4.721 1.551 0.000) 4.969 2.989 ( -0.665 -2.854 0.000) 2.930 2.989 ( 2.854 0.665 0.000) 2.930 3.105 ( 2.501 -4.575 0.000) 5.214 3.105 ( 4.575 -2.501 0.000) 5.214 3.170 ( 0.749 -6.252 0.000) 6.297 3.170 ( 6.252 -0.749 0.000) 6.297 3.251 ( -0.906 -0.575 0.000) 1.073 3.251 ( 0.575 0.906 0.000) 1.073 3.457 ( -3.563 -4.629 0.000) 5.841 3.457 ( 4.629 3.563 0.000) 5.841 3.536 ( 0.020 -2.882 0.000) 2.882 3.536 ( 2.882 -0.020 0.000) 2.882 3.652 ( -0.220 -3.395 0.000) 3.402 3.652 ( 3.395 0.220 0.000) 3.402 3.760 ( -2.065 0.882 0.000) 2.245 3.760 ( -0.882 2.065 0.000) 2.245 3.885 ( -2.566 0.180 0.000) 2.573 3.885 ( -0.180 2.566 0.000) 2.573 3.971 ( -3.876 -2.112 -0.000) 4.414 3.971 ( 2.112 3.876 -0.000) 4.414 4.069 ( -1.964 1.796 0.000) 2.661 4.069 ( -1.796 1.964 0.000) 2.661 4.618 ( -1.164 -0.012 0.000) 1.164 4.618 ( 0.012 1.164 0.000) 1.164 4.898 ( 0.844 -2.671 0.000) 2.801 4.898 ( 2.671 -0.844 0.000) 2.801 5.196 ( -2.071 0.497 -0.000) 2.130 5.196 ( -0.497 2.071 -0.000) 2.130 5.334 ( -6.812 4.074 -0.000) 7.937 5.334 ( -4.074 6.812 -0.000) 7.937 5.632 ( -1.750 1.691 0.000) 2.434 5.632 ( -1.691 1.750 0.000) 2.434 5.776 ( -1.853 -1.277 0.000) 2.251 5.776 ( 1.277 1.853 0.000) 2.251 5.893 ( -4.984 0.729 -0.000) 5.037 5.893 ( -0.729 4.984 -0.000) 5.037 5.953 ( -2.410 0.777 -0.000) 2.533 5.953 ( -0.777 2.410 -0.000) 2.533 6.103 ( -1.556 -2.626 0.000) 3.053 6.103 ( 2.626 1.556 0.000) 3.053 6.198 ( -2.096 1.109 -0.000) 2.371 6.198 ( -1.109 2.096 -0.000) 2.371 6.240 ( -4.293 2.424 -0.000) 4.930 6.240 ( -2.424 4.293 -0.000) 4.930 6.390 ( -4.660 4.534 -0.000) 6.502 6.390 ( -4.534 4.660 -0.000) 6.502 6.540 ( -2.610 -1.194 -0.000) 2.870 6.540 ( 1.194 2.610 -0.000) 2.870 6.703 ( -2.984 -0.786 0.000) 3.085 6.703 ( 0.786 2.984 0.000) 3.085 6.884 ( -3.352 2.236 0.000) 4.030 6.884 ( -2.236 3.352 0.000) 4.030 7.097 ( -2.872 0.528 -0.000) 2.920 7.097 ( -0.528 2.872 -0.000) 2.920 7.256 ( 2.542 -3.179 0.000) 4.071 7.256 ( 3.179 -2.542 0.000) 4.071 7.400 ( -1.320 -2.234 0.000) 2.595 7.400 ( 2.234 1.320 0.000) 2.595 7.498 ( 0.270 -3.112 0.000) 3.123 7.498 ( 3.112 -0.270 0.000) 3.123 7.696 ( -6.314 -4.286 -0.000) 7.631 7.696 ( 4.286 6.314 -0.000) 7.631 7.986 ( 2.498 -3.440 0.000) 4.251 7.986 ( 3.440 -2.498 0.000) 4.251 8.139 ( 4.123 -8.919 0.000) 9.826 8.139 ( 8.919 -4.123 0.000) 9.826 8.263 ( 2.980 -4.403 0.000) 5.317 8.263 ( 4.403 -2.980 0.000) 5.317 8.341 ( 0.339 -4.751 0.000) 4.763 8.341 ( 4.751 -0.339 0.000) 4.763 8.479 ( -1.456 -3.791 0.000) 4.061 8.479 ( 3.791 1.456 0.000) 4.061 8.575 ( 1.066 -3.091 0.000) 3.269 8.575 ( 3.091 -1.066 0.000) 3.269 8.684 ( 1.411 -2.680 0.000) 3.029 8.684 ( 2.680 -1.411 0.000) 3.029 8.827 ( -2.218 1.820 0.000) 2.869 8.827 ( -1.820 2.218 0.000) 2.869 8.861 ( -4.112 0.711 -0.000) 4.173 8.861 ( -0.711 4.112 -0.000) 4.173 8.973 ( -6.038 3.010 -0.000) 6.747 8.973 ( -3.010 6.038 -0.000) 6.747 9.152 ( -0.961 0.637 0.000) 1.153 9.152 ( -0.637 0.961 0.000) 1.153 9.241 ( -3.420 -0.486 -0.000) 3.454 9.241 ( 0.486 3.420 -0.000) 3.454 9.348 ( -2.702 -0.028 -0.000) 2.702 9.348 ( 0.028 2.702 -0.000) 2.702 9.544 ( 0.543 -1.277 0.000) 1.388 9.544 ( 1.277 -0.543 0.000) 1.388 9.703 ( 1.475 -2.202 0.000) 2.651 9.703 ( 2.202 -1.475 0.000) 2.651 9.783 ( -2.388 1.380 -0.000) 2.758 9.783 ( -1.380 2.388 -0.000) 2.758 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -9.117 0.000 -0.000) 9.117 1.320 ( 8.714 -0.000 0.000) 8.714 1.356 ( -16.234 0.000 -0.000) 16.234 1.569 ( 2.027 -0.000 0.000) 2.027 1.592 ( 10.697 -0.000 0.000) 10.697 1.717 ( 6.176 -0.000 0.000) 6.176 1.818 ( -3.008 0.000 -0.000) 3.008 1.884 ( 1.811 -0.000 0.000) 1.811 1.887 ( 0.857 -0.000 0.000) 0.857 2.056 ( -4.256 0.000 -0.000) 4.256 2.073 ( -3.620 0.000 -0.000) 3.620 2.138 ( -1.172 0.000 -0.000) 1.172 2.155 ( -2.207 0.000 -0.000) 2.207 2.290 ( -1.762 0.000 -0.000) 1.762 2.330 ( 1.819 -0.000 0.000) 1.819 2.342 ( -0.852 0.000 -0.000) 0.852 2.470 ( -4.184 0.000 -0.000) 4.184 2.572 ( 0.935 -0.000 0.000) 0.935 2.595 ( -1.889 0.000 -0.000) 1.889 2.607 ( -7.427 0.000 -0.000) 7.427 2.668 ( 2.409 -0.000 0.000) 2.409 2.737 ( 0.444 -0.000 0.000) 0.444 2.769 ( 0.465 -0.000 0.000) 0.465 2.803 ( 5.204 -0.000 0.000) 5.204 2.893 ( 7.284 -0.000 0.000) 7.284 2.911 ( -0.385 0.000 -0.000) 0.385 2.923 ( -6.793 0.000 -0.000) 6.793 3.019 ( 1.837 -0.000 0.000) 1.837 3.036 ( 3.228 -0.000 0.000) 3.228 3.060 ( -3.850 0.000 -0.000) 3.850 3.079 ( 9.416 -0.000 0.000) 9.416 3.201 ( -1.718 0.000 -0.000) 1.718 3.220 ( 2.636 -0.000 0.000) 2.636 3.317 ( 2.250 -0.000 0.000) 2.250 3.405 ( 8.052 -0.000 0.000) 8.052 3.427 ( -4.122 0.000 -0.000) 4.122 3.461 ( 0.714 -0.000 0.000) 0.714 3.585 ( 0.960 -0.000 0.000) 0.960 3.599 ( 3.202 -0.000 0.000) 3.202 3.607 ( -3.139 0.000 -0.000) 3.139 3.698 ( -1.738 0.000 -0.000) 1.738 3.720 ( -6.609 0.000 -0.000) 6.609 3.837 ( 0.028 -0.000 0.000) 0.028 3.855 ( -1.433 0.000 -0.000) 1.433 4.008 ( -0.537 0.000 -0.000) 0.537 4.034 ( -1.555 0.000 -0.000) 1.555 4.076 ( -3.675 0.000 -0.000) 3.675 4.137 ( 4.628 -0.000 0.000) 4.628 4.621 ( 0.225 -0.000 0.000) 0.225 4.703 ( 1.656 -0.000 0.000) 1.656 4.745 ( -0.590 0.000 -0.000) 0.590 4.815 ( -1.156 0.000 -0.000) 1.156 5.316 ( -2.389 0.000 -0.000) 2.389 5.348 ( 3.382 -0.000 0.000) 3.382 5.405 ( 2.970 -0.000 0.000) 2.970 5.555 ( -3.727 0.000 -0.000) 3.727 5.662 ( 0.188 -0.000 0.000) 0.188 5.688 ( 0.682 -0.000 0.000) 0.682 5.737 ( 3.645 -0.000 0.000) 3.645 5.745 ( -0.562 0.000 -0.000) 0.562 5.779 ( -1.931 0.000 -0.000) 1.931 5.859 ( 0.806 -0.000 0.000) 0.806 5.977 ( -2.223 0.000 -0.000) 2.223 6.062 ( -1.096 0.000 -0.000) 1.096 6.075 ( -0.192 0.000 -0.000) 0.192 6.217 ( 2.515 -0.000 0.000) 2.515 6.293 ( -0.927 0.000 -0.000) 0.927 6.295 ( -0.380 0.000 -0.000) 0.380 6.332 ( 1.791 -0.000 0.000) 1.791 6.359 ( 1.341 -0.000 0.000) 1.341 6.373 ( -0.988 0.000 -0.000) 0.988 6.474 ( -0.698 0.000 -0.000) 0.698 6.674 ( 0.943 -0.000 0.000) 0.943 6.674 ( -1.165 0.000 -0.000) 1.165 6.752 ( 1.099 -0.000 0.000) 1.099 6.874 ( 0.965 -0.000 0.000) 0.965 6.968 ( -1.860 0.000 -0.000) 1.860 6.996 ( -0.348 0.000 -0.000) 0.348 7.051 ( -1.068 0.000 -0.000) 1.068 7.064 ( -1.314 0.000 -0.000) 1.314 7.190 ( 0.619 -0.000 0.000) 0.619 7.243 ( -0.307 0.000 -0.000) 0.307 7.375 ( -0.303 0.000 -0.000) 0.303 7.392 ( -0.087 0.000 -0.000) 0.087 7.422 ( 7.061 -0.000 0.000) 7.061 7.444 ( -0.790 0.000 -0.000) 0.790 7.524 ( -1.444 0.000 -0.000) 1.444 7.744 ( -3.043 0.000 -0.000) 3.043 7.831 ( 0.354 -0.000 0.000) 0.354 7.874 ( 2.118 -0.000 0.000) 2.118 7.960 ( 2.927 -0.000 0.000) 2.927 8.024 ( -6.423 0.000 -0.000) 6.423 8.089 ( -0.091 0.000 -0.000) 0.091 8.184 ( 4.259 -0.000 0.000) 4.259 8.318 ( -4.980 0.000 -0.000) 4.980 8.393 ( 1.196 -0.000 0.000) 1.196 8.398 ( -0.713 0.000 -0.000) 0.713 8.479 ( -4.701 0.000 -0.000) 4.701 8.495 ( 2.470 -0.000 0.000) 2.470 8.614 ( -6.872 0.000 -0.000) 6.872 8.617 ( 5.268 -0.000 0.000) 5.268 8.658 ( -2.336 0.000 -0.000) 2.336 8.695 ( 7.824 -0.000 0.000) 7.824 8.881 ( -2.404 0.000 -0.000) 2.404 8.912 ( -1.415 0.000 -0.000) 1.415 8.950 ( 1.643 -0.000 0.000) 1.643 9.000 ( 1.707 -0.000 0.000) 1.707 9.024 ( -3.797 0.000 -0.000) 3.797 9.164 ( 0.428 -0.000 0.000) 0.428 9.213 ( 1.114 -0.000 0.000) 1.114 9.286 ( -4.957 0.000 -0.000) 4.957 9.295 ( 4.909 -0.000 0.000) 4.909 9.343 ( 0.320 -0.000 0.000) 0.320 9.449 ( 0.775 -0.000 0.000) 0.775 9.532 ( -0.055 0.000 -0.000) 0.055 9.624 ( 0.765 -0.000 0.000) 0.765 9.647 ( 1.113 -0.000 0.000) 1.113 9.752 ( -3.364 0.000 -0.000) 3.364 9.776 ( 4.005 -0.000 0.000) 4.005 9.782 ( -1.889 0.000 -0.000) 1.889 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -0.000 0.000 24.296) 24.296 0.514 ( -0.000 0.000 24.296) 24.296 0.992 ( -0.000 0.000 46.689) 46.689 1.396 ( 0.000 -0.000 -17.755) 17.755 1.396 ( 0.000 -0.000 -17.755) 17.755 1.792 ( -0.000 0.000 1.060) 1.060 1.894 ( 0.000 -0.000 -3.245) 3.245 1.909 ( -0.000 0.000 4.232) 4.232 1.909 ( -0.000 0.000 4.232) 4.232 2.101 ( -0.000 0.000 0.962) 0.962 2.152 ( -0.000 0.000 4.866) 4.866 2.152 ( -0.000 0.000 4.866) 4.866 2.176 ( -0.000 0.000 1.519) 1.519 2.221 ( -0.000 0.000 0.450) 0.450 2.291 ( 0.000 -0.000 -4.633) 4.633 2.363 ( -0.000 0.000 1.079) 1.079 2.388 ( 0.000 -0.000 -3.375) 3.375 2.388 ( 0.000 -0.000 -3.375) 3.375 2.399 ( 0.000 -0.000 -0.441) 0.441 2.534 ( -0.000 0.000 5.952) 5.952 2.537 ( 0.000 -0.000 -3.140) 3.140 2.537 ( 0.000 -0.000 -3.140) 3.140 2.580 ( 0.000 -0.000 -10.879) 10.879 2.615 ( 0.000 -0.000 -0.979) 0.979 2.615 ( 0.000 -0.000 -0.979) 0.979 2.890 ( 0.000 -0.000 -13.293) 13.293 2.937 ( -0.000 0.000 4.109) 4.109 2.937 ( -0.000 0.000 4.109) 4.109 2.965 ( 0.000 -0.000 -8.579) 8.579 3.058 ( 0.000 -0.000 -3.926) 3.926 3.135 ( -0.000 0.000 9.091) 9.091 3.135 ( -0.000 0.000 9.091) 9.091 3.254 ( 0.000 -0.000 -6.599) 6.599 3.254 ( 0.000 -0.000 -6.599) 6.599 3.481 ( -0.000 0.000 1.433) 1.433 3.514 ( 0.000 -0.000 -2.684) 2.684 3.587 ( 0.000 -0.000 -2.216) 2.216 3.587 ( 0.000 -0.000 -2.216) 2.216 3.648 ( -0.000 0.000 4.495) 4.495 3.743 ( -0.000 0.000 5.216) 5.216 3.769 ( 0.000 -0.000 -1.603) 1.603 3.769 ( 0.000 -0.000 -1.603) 1.603 3.794 ( -0.000 0.000 1.486) 1.486 3.876 ( 0.000 -0.000 -3.429) 3.429 3.968 ( -0.000 0.000 9.437) 9.437 3.997 ( -0.000 0.000 3.299) 3.299 3.997 ( -0.000 0.000 3.299) 3.299 4.280 ( 0.000 -0.000 -3.986) 3.986 4.598 ( 0.000 -0.000 -1.722) 1.722 4.598 ( 0.000 -0.000 -1.722) 1.722 4.830 ( -0.000 0.000 1.317) 1.317 4.830 ( -0.000 0.000 1.317) 1.317 5.223 ( -0.000 0.000 1.326) 1.326 5.328 ( 0.000 -0.000 -2.555) 2.555 5.586 ( -0.000 0.000 3.622) 3.622 5.606 ( 0.000 -0.000 -0.723) 0.723 5.606 ( 0.000 -0.000 -0.723) 0.723 5.708 ( 0.000 -0.000 -0.893) 0.893 5.815 ( -0.000 0.000 2.688) 2.688 5.815 ( -0.000 0.000 2.688) 2.688 5.862 ( -0.000 0.000 1.069) 1.069 5.989 ( 0.000 -0.000 -0.536) 0.536 5.989 ( 0.000 -0.000 -0.536) 0.536 6.005 ( 0.000 -0.000 -4.819) 4.819 6.285 ( -0.000 0.000 1.920) 1.920 6.285 ( -0.000 0.000 1.920) 1.920 6.317 ( -0.000 0.000 0.081) 0.081 6.317 ( -0.000 0.000 0.081) 0.081 6.544 ( -0.000 0.000 0.486) 0.486 6.544 ( -0.000 0.000 0.486) 0.486 6.741 ( -0.000 0.000 3.521) 3.521 6.745 ( 0.000 -0.000 -5.114) 5.114 6.745 ( 0.000 -0.000 -5.114) 5.114 6.782 ( -0.000 0.000 3.730) 3.730 6.816 ( 0.000 -0.000 -0.914) 0.914 6.929 ( -0.000 0.000 0.621) 0.621 6.970 ( -0.000 0.000 3.904) 3.904 6.970 ( -0.000 0.000 3.904) 3.904 7.149 ( 0.000 -0.000 -0.962) 0.962 7.207 ( -0.000 0.000 2.211) 2.211 7.253 ( 0.000 -0.000 -5.769) 5.769 7.300 ( 0.000 -0.000 -2.274) 2.274 7.300 ( 0.000 -0.000 -2.274) 2.274 7.311 ( 0.000 -0.000 -1.491) 1.491 7.311 ( 0.000 -0.000 -1.491) 1.491 7.335 ( 0.000 -0.000 -2.933) 2.933 7.529 ( -0.000 0.000 2.491) 2.491 7.655 ( 0.000 -0.000 -0.371) 0.371 7.697 ( -0.000 0.000 0.297) 0.297 7.739 ( 0.000 -0.000 -2.532) 2.532 7.762 ( -0.000 0.000 5.652) 5.652 7.762 ( -0.000 0.000 5.652) 5.652 7.997 ( 0.000 -0.000 -1.701) 1.701 7.997 ( 0.000 -0.000 -1.701) 1.701 8.231 ( -0.000 0.000 5.076) 5.076 8.301 ( -0.000 0.000 0.875) 0.875 8.354 ( 0.000 -0.000 -4.230) 4.230 8.354 ( 0.000 -0.000 -4.230) 4.230 8.407 ( -0.000 0.000 2.691) 2.691 8.515 ( 0.000 -0.000 -1.000) 1.000 8.636 ( -0.000 0.000 3.794) 3.794 8.675 ( -0.000 0.000 0.079) 0.079 8.752 ( 0.000 -0.000 -1.742) 1.742 8.825 ( 0.000 -0.000 -4.467) 4.467 8.976 ( 0.000 -0.000 -0.558) 0.558 9.122 ( 0.000 -0.000 -5.571) 5.571 9.209 ( -0.000 0.000 2.077) 2.077 9.209 ( -0.000 0.000 2.077) 2.077 9.222 ( -0.000 0.000 3.861) 3.861 9.301 ( -0.000 0.000 0.862) 0.862 9.303 ( 0.000 -0.000 -0.675) 0.675 9.303 ( 0.000 -0.000 -0.675) 0.675 9.328 ( -0.000 0.000 2.178) 2.178 9.412 ( 0.000 -0.000 -1.289) 1.289 9.455 ( -0.000 0.000 0.282) 0.282 9.518 ( 0.000 -0.000 -2.050) 2.050 9.540 ( -0.000 0.000 0.616) 0.616 9.540 ( -0.000 0.000 0.616) 0.616 9.944 ( -0.000 0.000 0.725) 0.725 9.977 ( 0.000 -0.000 -0.536) 0.536 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -1.926 -1.926 0.000) 2.724 1.628 ( 1.926 1.926 0.000) 2.724 1.680 ( -1.349 -1.349 0.000) 1.908 1.680 ( 1.349 1.349 0.000) 1.908 1.767 ( -1.898 -1.898 0.000) 2.684 1.767 ( 1.898 1.898 0.000) 2.684 1.862 ( -0.161 -0.161 0.000) 0.228 1.862 ( 0.161 0.161 0.000) 0.228 1.976 ( -1.174 -1.174 -0.000) 1.661 1.976 ( 1.174 1.174 -0.000) 1.661 1.990 ( -0.640 -0.640 0.000) 0.906 1.990 ( 0.640 0.640 0.000) 0.906 2.252 ( -0.180 -0.180 0.000) 0.255 2.252 ( 0.180 0.180 0.000) 0.255 2.360 ( -1.429 -1.429 -0.000) 2.021 2.360 ( 1.429 1.429 -0.000) 2.021 2.571 ( -3.912 -3.912 0.000) 5.533 2.571 ( 3.912 3.912 0.000) 5.533 2.612 ( -2.021 -2.021 0.000) 2.858 2.612 ( 2.021 2.021 0.000) 2.858 2.797 ( -1.345 -1.345 0.000) 1.902 2.797 ( 1.345 1.345 0.000) 1.902 2.830 ( -0.791 -0.791 -0.000) 1.118 2.830 ( 0.791 0.791 -0.000) 1.118 2.927 ( -2.377 -2.377 0.000) 3.362 2.927 ( 2.377 2.377 0.000) 3.362 2.963 ( -0.963 -0.963 -0.000) 1.361 2.963 ( 0.963 0.963 -0.000) 1.361 3.141 ( -1.346 -1.346 -0.000) 1.903 3.141 ( 1.346 1.346 0.000) 1.903 3.232 ( -1.526 -1.526 0.000) 2.158 3.232 ( 1.526 1.526 0.000) 2.158 3.392 ( -0.130 -0.130 0.000) 0.184 3.392 ( 0.130 0.130 0.000) 0.184 3.499 ( -3.279 -3.279 -0.000) 4.638 3.499 ( 3.279 3.279 -0.000) 4.638 3.616 ( -0.075 -0.075 -0.000) 0.106 3.616 ( 0.075 0.075 -0.000) 0.106 3.621 ( -0.520 -0.520 0.000) 0.736 3.621 ( 0.520 0.520 0.000) 0.736 3.798 ( -1.251 -1.251 -0.000) 1.770 3.798 ( 1.251 1.251 0.000) 1.770 3.814 ( -1.113 -1.113 0.000) 1.574 3.814 ( 1.113 1.113 0.000) 1.574 3.925 ( -1.674 -1.674 -0.000) 2.367 3.925 ( 1.674 1.674 -0.000) 2.367 4.006 ( -3.323 -3.323 0.000) 4.699 4.006 ( 3.323 3.323 0.000) 4.699 4.605 ( -0.548 -0.548 0.000) 0.775 4.605 ( 0.548 0.548 0.000) 0.775 4.953 ( -0.103 -0.103 0.000) 0.146 4.953 ( 0.103 0.103 0.000) 0.146 5.172 ( -0.179 -0.179 0.000) 0.254 5.172 ( 0.179 0.179 0.000) 0.254 5.180 ( -1.606 -1.606 0.000) 2.271 5.180 ( 1.606 1.606 0.000) 2.271 5.580 ( -0.298 -0.298 0.000) 0.422 5.580 ( 0.298 0.298 0.000) 0.422 5.766 ( -0.092 -0.092 0.000) 0.130 5.766 ( 0.092 0.092 0.000) 0.130 5.816 ( -0.103 -0.103 0.000) 0.146 5.816 ( 0.103 0.103 0.000) 0.146 5.958 ( -0.936 -0.936 0.000) 1.324 5.958 ( 0.936 0.936 0.000) 1.324 6.093 ( -0.712 -0.712 0.000) 1.007 6.093 ( 0.712 0.712 0.000) 1.007 6.116 ( -0.385 -0.385 0.000) 0.544 6.116 ( 0.385 0.385 0.000) 0.544 6.237 ( -1.051 -1.051 0.000) 1.486 6.237 ( 1.051 1.051 0.000) 1.486 6.261 ( -1.393 -1.393 0.000) 1.969 6.261 ( 1.393 1.393 0.000) 1.969 6.551 ( -1.552 -1.552 0.000) 2.195 6.551 ( 1.552 1.552 0.000) 2.195 6.672 ( -2.630 -2.630 0.000) 3.719 6.672 ( 2.630 2.630 0.000) 3.719 6.847 ( -0.455 -0.455 0.000) 0.643 6.847 ( 0.455 0.455 0.000) 0.643 7.057 ( -0.492 -0.492 -0.000) 0.696 7.057 ( 0.492 0.492 -0.000) 0.696 7.353 ( -0.072 -0.072 0.000) 0.102 7.353 ( 0.072 0.072 0.000) 0.102 7.385 ( -0.544 -0.544 -0.000) 0.769 7.385 ( 0.544 0.544 -0.000) 0.769 7.481 ( -1.392 -1.392 0.000) 1.969 7.481 ( 1.392 1.392 0.000) 1.969 7.686 ( -1.789 -1.789 -0.000) 2.530 7.686 ( 1.789 1.789 -0.000) 2.530 8.035 ( -1.554 -1.554 0.000) 2.198 8.035 ( 1.554 1.554 0.000) 2.198 8.280 ( -2.287 -2.287 0.000) 3.234 8.280 ( 2.287 2.287 0.000) 3.234 8.389 ( -4.580 -4.580 0.000) 6.477 8.389 ( 4.580 4.580 0.000) 6.477 8.418 ( -0.625 -0.625 -0.000) 0.884 8.418 ( 0.625 0.625 -0.000) 0.884 8.572 ( -1.706 -1.706 0.000) 2.412 8.572 ( 1.706 1.706 0.000) 2.412 8.578 ( -0.006 -0.006 -0.000) 0.009 8.578 ( 0.006 0.006 -0.000) 0.009 8.725 ( -2.158 -2.158 -0.000) 3.053 8.725 ( 2.158 2.158 -0.000) 3.053 8.730 ( -2.012 -2.012 0.000) 2.846 8.730 ( 2.012 2.012 0.000) 2.846 8.842 ( -0.406 -0.406 0.000) 0.574 8.842 ( 0.406 0.406 0.000) 0.574 8.856 ( -1.251 -1.251 0.000) 1.770 8.856 ( 1.251 1.251 0.000) 1.770 9.096 ( -1.968 -1.968 0.000) 2.784 9.096 ( 1.968 1.968 0.000) 2.784 9.221 ( -0.870 -0.870 0.000) 1.230 9.221 ( 0.870 0.870 0.000) 1.230 9.320 ( -0.297 -0.297 0.000) 0.421 9.320 ( 0.297 0.297 0.000) 0.421 9.561 ( -0.443 -0.443 0.000) 0.626 9.561 ( 0.443 0.443 0.000) 0.626 9.730 ( -0.785 -0.785 0.000) 1.110 9.730 ( 0.785 0.785 0.000) 1.110 9.758 ( -0.165 -0.165 0.000) 0.233 9.758 ( 0.165 0.165 -0.000) 0.233 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 8.145 -7.867 0.000) 11.323 1.265 ( 6.875 -5.081 0.000) 8.549 1.396 ( 7.278 -9.806 0.000) 12.211 1.473 ( 5.608 -9.170 0.000) 10.749 1.652 ( 2.316 2.739 -0.000) 3.587 1.768 ( -0.020 3.496 -0.000) 3.496 1.795 ( -0.278 3.546 -0.000) 3.556 1.918 ( -0.899 3.465 -0.000) 3.580 1.993 ( -1.168 3.097 -0.000) 3.310 2.012 ( -1.138 1.880 -0.000) 2.198 2.167 ( 1.780 0.578 0.000) 1.872 2.173 ( 0.211 2.806 -0.000) 2.814 2.233 ( -0.851 -1.341 0.000) 1.589 2.275 ( 3.364 -0.394 0.000) 3.387 2.333 ( -0.899 -0.293 -0.000) 0.945 2.353 ( 0.671 -1.837 0.000) 1.956 2.386 ( 0.504 -4.053 0.000) 4.085 2.516 ( 4.157 -8.464 0.000) 9.430 2.525 ( 2.083 -7.893 0.000) 8.163 2.567 ( 1.320 -5.319 0.000) 5.480 2.610 ( 1.623 -4.306 0.000) 4.602 2.657 ( 2.134 -5.290 0.000) 5.704 2.771 ( 3.680 -1.795 0.000) 4.094 2.803 ( 0.958 -2.205 0.000) 2.404 2.870 ( -1.218 -0.943 -0.000) 1.541 2.884 ( 3.335 -1.949 0.000) 3.863 2.929 ( 3.362 -1.988 0.000) 3.905 2.951 ( -0.143 -2.364 0.000) 2.369 3.026 ( 2.923 -1.662 0.000) 3.363 3.055 ( 0.284 -2.356 0.000) 2.373 3.141 ( 1.790 -0.449 0.000) 1.846 3.170 ( -2.996 0.529 -0.000) 3.042 3.232 ( 0.748 -2.976 0.000) 3.069 3.293 ( -0.506 -0.145 -0.000) 0.527 3.391 ( 1.247 6.175 -0.000) 6.300 3.396 ( 3.610 1.185 0.000) 3.800 3.522 ( 0.575 -0.818 0.000) 1.000 3.559 ( -0.267 -0.989 0.000) 1.025 3.606 ( 0.394 1.806 -0.000) 1.848 3.681 ( -1.321 -2.637 0.000) 2.950 3.739 ( 2.618 4.374 -0.000) 5.098 3.780 ( -0.237 0.649 -0.000) 0.691 3.865 ( 1.280 -0.451 0.000) 1.357 3.925 ( 0.222 5.124 -0.000) 5.129 3.965 ( -3.148 -0.803 -0.000) 3.249 4.037 ( -2.236 -1.733 -0.000) 2.829 4.082 ( 0.642 1.358 -0.000) 1.502 4.113 ( -1.749 1.552 -0.000) 2.338 4.612 ( 0.288 0.410 -0.000) 0.501 4.654 ( -1.904 -0.646 -0.000) 2.011 4.825 ( 3.664 1.316 0.000) 3.894 4.866 ( 2.092 -0.137 0.000) 2.097 5.231 ( -2.470 -1.105 -0.000) 2.706 5.277 ( -4.815 -2.318 -0.000) 5.344 5.398 ( -2.159 5.830 -0.000) 6.217 5.491 ( -7.581 2.354 -0.000) 7.938 5.661 ( -0.874 0.013 -0.000) 0.874 5.666 ( -1.111 0.226 -0.000) 1.133 5.753 ( 0.735 2.552 -0.000) 2.656 5.816 ( -0.703 0.323 -0.000) 0.774 5.860 ( 3.537 2.577 0.000) 4.376 5.895 ( 0.990 4.488 -0.000) 4.596 5.997 ( -2.784 3.953 -0.000) 4.835 6.057 ( 0.468 -0.341 0.000) 0.579 6.107 ( -3.983 0.736 -0.000) 4.050 6.144 ( -3.281 -2.367 -0.000) 4.046 6.192 ( -2.610 1.402 -0.000) 2.962 6.268 ( -2.550 -0.723 -0.000) 2.651 6.317 ( -2.991 4.211 -0.000) 5.165 6.365 ( -6.909 4.198 -0.000) 8.085 6.442 ( -0.155 4.552 -0.000) 4.555 6.495 ( -3.331 7.376 -0.000) 8.093 6.554 ( -5.165 -0.497 -0.000) 5.189 6.654 ( -7.046 0.387 -0.000) 7.057 6.715 ( -2.636 4.510 -0.000) 5.224 6.811 ( -5.701 -0.127 -0.000) 5.702 6.925 ( -3.037 3.795 -0.000) 4.861 6.973 ( -4.022 1.511 -0.000) 4.296 7.093 ( 0.964 0.841 0.000) 1.279 7.136 ( 0.596 -0.152 0.000) 0.615 7.188 ( 2.345 -1.440 0.000) 2.752 7.242 ( -1.533 -3.653 0.000) 3.962 7.335 ( 4.350 1.908 0.000) 4.750 7.402 ( 1.967 -1.202 0.000) 2.305 7.426 ( 2.896 -1.417 0.000) 3.224 7.465 ( 2.728 -3.783 0.000) 4.663 7.605 ( 3.849 4.482 -0.000) 5.908 7.805 ( -3.872 -4.902 0.000) 6.247 7.842 ( 8.051 -2.202 0.000) 8.347 7.934 ( 7.262 -1.213 0.000) 7.362 7.949 ( 2.896 -1.450 0.000) 3.239 8.083 ( 3.400 -6.045 0.000) 6.935 8.099 ( 7.202 -4.206 0.000) 8.340 8.176 ( 5.482 -3.893 0.000) 6.724 8.302 ( 0.441 -5.533 0.000) 5.550 8.346 ( -0.179 -2.632 0.000) 2.638 8.408 ( 0.275 3.379 -0.000) 3.391 8.505 ( 1.044 -1.069 0.000) 1.494 8.517 ( 1.653 -1.857 0.000) 2.486 8.551 ( 1.158 -3.143 0.000) 3.350 8.623 ( 2.420 0.117 0.000) 2.423 8.657 ( 2.262 -0.015 0.000) 2.262 8.792 ( 0.919 1.823 -0.000) 2.042 8.867 ( -0.593 1.008 -0.000) 1.169 8.918 ( -1.140 0.962 -0.000) 1.492 8.938 ( -3.896 1.838 -0.000) 4.307 9.037 ( -3.443 5.933 -0.000) 6.859 9.086 ( -3.646 3.951 -0.000) 5.376 9.156 ( 0.315 0.166 0.000) 0.357 9.170 ( -1.346 -0.080 -0.000) 1.348 9.244 ( 0.313 0.462 -0.000) 0.558 9.313 ( -1.851 1.368 -0.000) 2.302 9.355 ( -1.529 2.275 -0.000) 2.741 9.406 ( -2.895 -0.173 -0.000) 2.900 9.518 ( 0.831 -1.609 0.000) 1.811 9.549 ( -0.967 -3.086 0.000) 3.234 9.645 ( 2.865 -2.160 0.000) 3.588 9.685 ( 0.628 -4.138 0.000) 4.186 9.813 ( -1.473 3.759 -0.000) 4.037 9.832 ( -2.120 3.123 -0.000) 3.775 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 8.991 -0.000 0.000) 8.991 1.167 ( 2.193 -0.000 0.000) 2.193 1.326 ( 13.772 -0.000 0.000) 13.772 1.406 ( 8.673 -0.000 0.000) 8.673 1.625 ( -2.938 0.000 -0.000) 2.938 1.746 ( -11.004 0.000 -0.000) 11.004 1.832 ( -0.060 0.000 -0.000) 0.060 1.941 ( -5.765 0.000 -0.000) 5.765 1.978 ( -7.452 0.000 -0.000) 7.452 2.072 ( 2.974 -0.000 0.000) 2.974 2.072 ( 0.741 -0.000 0.000) 0.741 2.172 ( -0.127 0.000 -0.000) 0.127 2.207 ( -1.865 0.000 -0.000) 1.865 2.266 ( 4.496 -0.000 0.000) 4.496 2.322 ( -1.183 0.000 -0.000) 1.183 2.370 ( 0.227 -0.000 0.000) 0.227 2.405 ( 12.974 -0.000 0.000) 12.974 2.430 ( 9.738 -0.000 0.000) 9.738 2.544 ( 0.351 -0.000 0.000) 0.351 2.546 ( 7.467 -0.000 0.000) 7.467 2.619 ( 3.124 -0.000 0.000) 3.124 2.634 ( 7.272 -0.000 0.000) 7.272 2.713 ( 3.736 -0.000 0.000) 3.736 2.803 ( 2.804 -0.000 0.000) 2.804 2.815 ( 5.811 -0.000 0.000) 5.811 2.871 ( 1.878 -0.000 0.000) 1.878 2.914 ( 0.030 -0.000 0.000) 0.030 2.957 ( 1.169 -0.000 0.000) 1.169 2.992 ( 0.932 -0.000 0.000) 0.932 3.079 ( 1.685 -0.000 0.000) 1.685 3.101 ( -2.956 0.000 -0.000) 2.956 3.195 ( 4.216 -0.000 0.000) 4.216 3.257 ( -3.881 0.000 -0.000) 3.881 3.277 ( -0.028 0.000 -0.000) 0.028 3.325 ( -2.688 0.000 -0.000) 2.688 3.438 ( 0.837 -0.000 0.000) 0.837 3.482 ( -1.979 0.000 -0.000) 1.979 3.560 ( -0.357 0.000 -0.000) 0.357 3.630 ( -3.877 0.000 -0.000) 3.877 3.687 ( -3.577 0.000 -0.000) 3.577 3.689 ( 1.383 -0.000 0.000) 1.383 3.784 ( -0.721 0.000 -0.000) 0.721 3.853 ( 1.535 -0.000 0.000) 1.535 3.920 ( -5.665 0.000 -0.000) 5.665 4.015 ( 4.010 -0.000 0.000) 4.010 4.054 ( -0.459 0.000 -0.000) 0.459 4.067 ( -1.741 0.000 -0.000) 1.741 4.131 ( -1.520 0.000 -0.000) 1.520 4.609 ( 0.970 -0.000 0.000) 0.970 4.681 ( 1.119 -0.000 0.000) 1.119 4.780 ( -2.523 0.000 -0.000) 2.523 4.838 ( -0.941 0.000 -0.000) 0.941 5.263 ( 2.388 -0.000 0.000) 2.388 5.337 ( 3.369 -0.000 0.000) 3.369 5.419 ( -5.226 0.000 -0.000) 5.226 5.622 ( -2.445 0.000 -0.000) 2.445 5.636 ( 1.659 -0.000 0.000) 1.659 5.679 ( 0.644 -0.000 0.000) 0.644 5.746 ( -3.495 0.000 -0.000) 3.495 5.768 ( -2.770 0.000 -0.000) 2.770 5.854 ( 0.074 -0.000 0.000) 0.074 5.883 ( -6.349 0.000 -0.000) 6.349 6.022 ( -1.840 0.000 -0.000) 1.840 6.081 ( -1.465 0.000 -0.000) 1.465 6.095 ( 2.196 -0.000 0.000) 2.196 6.167 ( -1.252 0.000 -0.000) 1.252 6.268 ( 0.181 -0.000 0.000) 0.181 6.310 ( 0.232 -0.000 0.000) 0.232 6.355 ( -5.770 0.000 -0.000) 5.770 6.422 ( -4.589 0.000 -0.000) 4.589 6.472 ( -7.773 0.000 -0.000) 7.773 6.503 ( -1.798 0.000 -0.000) 1.798 6.676 ( -1.092 0.000 -0.000) 1.092 6.710 ( -1.471 0.000 -0.000) 1.471 6.757 ( -2.826 0.000 -0.000) 2.826 6.882 ( -1.885 0.000 -0.000) 1.885 7.007 ( -0.851 0.000 -0.000) 0.851 7.012 ( -2.180 0.000 -0.000) 2.180 7.083 ( -1.787 0.000 -0.000) 1.787 7.097 ( -0.958 0.000 -0.000) 0.958 7.177 ( 0.097 -0.000 0.000) 0.097 7.240 ( 2.739 -0.000 0.000) 2.739 7.274 ( 3.226 -0.000 0.000) 3.226 7.372 ( 0.934 -0.000 0.000) 0.934 7.394 ( 0.693 -0.000 0.000) 0.693 7.421 ( 2.337 -0.000 0.000) 2.337 7.569 ( -2.231 0.000 -0.000) 2.231 7.740 ( 1.750 -0.000 0.000) 1.750 7.833 ( 1.404 -0.000 0.000) 1.404 7.855 ( 3.258 -0.000 0.000) 3.258 7.916 ( -2.029 0.000 -0.000) 2.029 8.005 ( 7.758 -0.000 0.000) 7.758 8.065 ( 3.628 -0.000 0.000) 3.628 8.107 ( 2.962 -0.000 0.000) 2.962 8.292 ( 10.267 -0.000 0.000) 10.267 8.347 ( 1.824 -0.000 0.000) 1.824 8.430 ( -5.315 0.000 -0.000) 5.315 8.482 ( 1.469 -0.000 0.000) 1.469 8.502 ( 2.696 -0.000 0.000) 2.696 8.539 ( 0.466 -0.000 0.000) 0.466 8.605 ( -0.049 0.000 -0.000) 0.049 8.609 ( -0.242 0.000 -0.000) 0.242 8.789 ( -1.648 0.000 -0.000) 1.648 8.864 ( 3.188 -0.000 0.000) 3.188 8.929 ( -3.238 0.000 -0.000) 3.238 8.984 ( -1.875 0.000 -0.000) 1.875 9.078 ( -7.677 0.000 -0.000) 7.677 9.120 ( -4.976 0.000 -0.000) 4.976 9.154 ( 0.028 -0.000 0.000) 0.028 9.189 ( 0.638 -0.000 0.000) 0.638 9.234 ( -0.019 0.000 -0.000) 0.019 9.319 ( 1.404 -0.000 0.000) 1.404 9.381 ( -3.502 0.000 -0.000) 3.502 9.446 ( -0.118 0.000 -0.000) 0.118 9.509 ( 2.499 -0.000 0.000) 2.499 9.573 ( 4.542 -0.000 0.000) 4.542 9.601 ( 1.536 -0.000 0.000) 1.536 9.678 ( 4.807 -0.000 0.000) 4.807 9.831 ( -3.873 0.000 -0.000) 3.873 9.858 ( -4.140 0.000 -0.000) 4.140 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 4.192 -8.402 0.000) 9.389 1.090 ( 8.402 -4.192 0.000) 9.389 1.243 ( 6.640 -10.788 0.000) 12.668 1.243 ( 10.788 -6.640 0.000) 12.668 1.734 ( -4.823 -1.173 0.000) 4.964 1.734 ( 1.173 4.823 0.000) 4.964 1.938 ( -2.098 1.073 0.000) 2.357 1.938 ( -1.073 2.098 0.000) 2.357 2.063 ( -4.226 -0.392 -0.000) 4.244 2.063 ( 0.392 4.226 -0.000) 4.244 2.149 ( 5.854 -6.855 0.000) 9.015 2.149 ( 6.855 -5.854 0.000) 9.015 2.182 ( 2.118 -2.684 0.000) 3.419 2.182 ( 2.684 -2.118 0.000) 3.419 2.292 ( -1.535 -0.831 0.000) 1.746 2.292 ( 0.831 1.535 0.000) 1.746 2.385 ( 1.085 -2.640 0.000) 2.854 2.385 ( 2.640 -1.085 0.000) 2.854 2.466 ( -1.589 -1.633 0.000) 2.279 2.466 ( 1.633 1.589 0.000) 2.279 2.540 ( 3.999 -4.598 0.000) 6.094 2.540 ( 4.598 -3.999 0.000) 6.094 2.717 ( 3.826 -4.742 0.000) 6.093 2.717 ( 4.742 -3.826 0.000) 6.093 2.806 ( 1.642 -6.587 0.000) 6.788 2.806 ( 6.587 -1.642 0.000) 6.788 2.930 ( -0.314 0.080 0.000) 0.324 2.930 ( -0.080 0.314 0.000) 0.324 3.022 ( -1.588 -1.073 0.000) 1.916 3.022 ( 1.073 1.588 0.000) 1.916 3.182 ( -3.184 -0.267 -0.000) 3.195 3.182 ( 0.267 3.184 -0.000) 3.195 3.214 ( 0.271 -2.494 0.000) 2.509 3.214 ( 2.494 -0.271 0.000) 2.509 3.448 ( -1.094 -0.448 0.000) 1.182 3.448 ( 0.448 1.094 0.000) 1.182 3.548 ( -1.578 0.091 0.000) 1.580 3.548 ( -0.091 1.578 0.000) 1.580 3.653 ( -2.739 0.497 0.000) 2.784 3.653 ( -0.497 2.739 0.000) 2.784 3.787 ( -0.469 0.017 0.000) 0.469 3.787 ( -0.017 0.469 0.000) 0.469 3.877 ( -1.654 -5.042 0.000) 5.307 3.877 ( 5.042 1.654 0.000) 5.307 4.018 ( -2.660 -0.333 -0.000) 2.681 4.018 ( 0.333 2.660 -0.000) 2.681 4.127 ( -1.182 0.924 0.000) 1.501 4.127 ( -0.924 1.182 0.000) 1.501 4.622 ( -0.200 -2.012 0.000) 2.022 4.622 ( 2.012 0.200 0.000) 2.022 4.847 ( -0.311 -1.245 0.000) 1.283 4.847 ( 1.245 0.311 0.000) 1.283 5.249 ( -1.860 0.149 0.000) 1.866 5.249 ( -0.149 1.860 0.000) 1.866 5.522 ( -5.860 0.698 -0.000) 5.901 5.522 ( -0.698 5.860 -0.000) 5.901 5.669 ( -0.358 0.145 0.000) 0.386 5.669 ( -0.145 0.358 0.000) 0.386 5.815 ( -2.669 -0.009 0.000) 2.669 5.815 ( 0.009 2.669 0.000) 2.669 5.912 ( -2.825 -3.277 0.000) 4.326 5.912 ( 3.277 2.825 0.000) 4.326 6.030 ( 1.999 -2.085 0.000) 2.889 6.030 ( 2.085 -1.999 0.000) 2.889 6.174 ( -9.511 2.410 -0.000) 9.812 6.174 ( -2.410 9.511 -0.000) 9.812 6.264 ( -3.492 0.295 -0.000) 3.504 6.264 ( -0.295 3.492 -0.000) 3.504 6.448 ( -6.261 4.368 -0.000) 7.635 6.448 ( -4.368 6.261 -0.000) 7.635 6.548 ( -5.848 -0.066 -0.000) 5.848 6.548 ( 0.066 5.848 -0.000) 5.848 6.676 ( -8.372 1.876 -0.000) 8.580 6.676 ( -1.876 8.372 -0.000) 8.580 6.838 ( -6.779 2.498 -0.000) 7.224 6.838 ( -2.498 6.779 -0.000) 7.224 7.007 ( -2.779 1.382 -0.000) 3.104 7.007 ( -1.382 2.779 -0.000) 3.104 7.089 ( 1.167 -1.226 0.000) 1.693 7.089 ( 1.226 -1.167 0.000) 1.693 7.199 ( -1.281 -0.704 -0.000) 1.462 7.199 ( 0.704 1.281 -0.000) 1.462 7.360 ( 0.126 -4.340 0.000) 4.341 7.360 ( 4.340 -0.126 0.000) 4.341 7.382 ( 1.807 -3.382 0.000) 3.835 7.382 ( 3.382 -1.807 0.000) 3.835 7.684 ( -1.951 -4.999 0.000) 5.366 7.684 ( 4.999 1.951 0.000) 5.366 7.807 ( 1.620 -8.047 0.000) 8.208 7.807 ( 8.047 -1.620 0.000) 8.208 7.937 ( -0.286 -7.092 0.000) 7.098 7.937 ( 7.092 0.286 0.000) 7.098 8.044 ( 1.674 -7.367 0.000) 7.554 8.044 ( 7.367 -1.674 0.000) 7.554 8.255 ( -1.587 -5.359 0.000) 5.589 8.255 ( 5.359 1.587 0.000) 5.589 8.452 ( 2.563 -3.138 0.000) 4.051 8.452 ( 3.138 -2.563 0.000) 4.051 8.492 ( -0.089 -0.676 0.000) 0.682 8.492 ( 0.676 0.089 0.000) 0.682 8.664 ( -1.664 0.767 0.000) 1.832 8.664 ( -0.767 1.664 0.000) 1.832 8.801 ( 1.457 -3.324 0.000) 3.629 8.801 ( 3.324 -1.457 0.000) 3.629 8.973 ( -1.870 1.488 -0.000) 2.390 8.973 ( -1.488 1.870 -0.000) 2.390 9.146 ( -4.033 3.513 -0.000) 5.348 9.146 ( -3.513 4.033 -0.000) 5.348 9.192 ( -2.167 1.804 -0.000) 2.820 9.192 ( -1.804 2.167 -0.000) 2.820 9.326 ( -6.032 -1.975 -0.000) 6.347 9.326 ( 1.975 6.032 -0.000) 6.347 9.380 ( -2.102 -3.326 0.000) 3.935 9.380 ( 3.326 2.102 0.000) 3.935 9.493 ( 0.484 -1.782 0.000) 1.847 9.493 ( 1.782 -0.484 0.000) 1.847 9.606 ( 1.848 -2.985 0.000) 3.510 9.606 ( 2.985 -1.848 0.000) 3.510 9.889 ( -3.438 2.194 -0.000) 4.078 9.889 ( -2.194 3.438 -0.000) 4.078 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 4.157 -0.000 0.000) 4.157 1.068 ( 10.394 -0.000 0.000) 10.394 1.080 ( 4.654 -0.000 0.000) 4.654 1.182 ( 12.003 -0.000 0.000) 12.003 1.711 ( -5.992 0.000 -0.000) 5.992 1.839 ( 0.343 -0.000 0.000) 0.343 1.917 ( 0.338 -0.000 0.000) 0.338 1.953 ( 3.731 -0.000 0.000) 3.731 1.978 ( 7.904 -0.000 0.000) 7.904 2.091 ( -5.815 0.000 -0.000) 5.815 2.108 ( 7.073 -0.000 0.000) 7.073 2.114 ( -1.808 0.000 -0.000) 1.808 2.137 ( -1.734 0.000 -0.000) 1.734 2.190 ( -3.214 0.000 -0.000) 3.214 2.261 ( -0.376 0.000 -0.000) 0.376 2.319 ( 1.257 -0.000 0.000) 1.257 2.359 ( -1.414 0.000 -0.000) 1.414 2.397 ( 4.914 -0.000 0.000) 4.914 2.441 ( -1.832 0.000 -0.000) 1.832 2.445 ( 8.565 -0.000 0.000) 8.565 2.495 ( 5.901 -0.000 0.000) 5.901 2.604 ( -0.606 0.000 -0.000) 0.606 2.615 ( 9.055 -0.000 0.000) 9.055 2.642 ( 3.027 -0.000 0.000) 3.027 2.731 ( 3.102 -0.000 0.000) 3.102 2.792 ( 7.288 -0.000 0.000) 7.288 2.935 ( -1.615 0.000 -0.000) 1.615 2.941 ( -0.012 0.000 -0.000) 0.012 3.005 ( -1.685 0.000 -0.000) 1.685 3.049 ( 1.689 -0.000 0.000) 1.689 3.126 ( -0.761 0.000 -0.000) 0.761 3.199 ( -4.324 0.000 -0.000) 4.324 3.210 ( 5.382 -0.000 0.000) 5.382 3.274 ( 0.491 -0.000 0.000) 0.491 3.401 ( -4.038 0.000 -0.000) 4.038 3.493 ( -3.220 0.000 -0.000) 3.220 3.517 ( 0.691 -0.000 0.000) 0.691 3.573 ( 0.667 -0.000 0.000) 0.667 3.662 ( -2.682 0.000 -0.000) 2.682 3.731 ( -3.266 0.000 -0.000) 3.266 3.735 ( -1.273 0.000 -0.000) 1.273 3.802 ( -1.620 0.000 -0.000) 1.620 3.817 ( 1.585 -0.000 0.000) 1.585 3.900 ( 5.813 -0.000 0.000) 5.813 4.008 ( -2.668 0.000 -0.000) 2.668 4.050 ( 0.925 -0.000 0.000) 0.925 4.127 ( -2.542 0.000 -0.000) 2.542 4.148 ( -0.492 0.000 -0.000) 0.492 4.587 ( 0.947 -0.000 0.000) 0.947 4.630 ( 3.734 -0.000 0.000) 3.734 4.829 ( -1.815 0.000 -0.000) 1.815 4.849 ( -0.064 0.000 -0.000) 0.064 5.250 ( -0.909 0.000 -0.000) 0.909 5.282 ( 1.664 -0.000 0.000) 1.664 5.528 ( -5.034 0.000 -0.000) 5.034 5.608 ( 0.978 -0.000 0.000) 0.978 5.655 ( -1.001 0.000 -0.000) 1.001 5.676 ( 0.053 -0.000 0.000) 0.053 5.817 ( -2.841 0.000 -0.000) 2.841 5.847 ( -4.313 0.000 -0.000) 4.313 5.850 ( 0.220 -0.000 0.000) 0.220 5.968 ( -1.706 0.000 -0.000) 1.706 5.982 ( 6.012 -0.000 0.000) 6.012 6.016 ( 1.835 -0.000 0.000) 1.835 6.200 ( -8.819 0.000 -0.000) 8.819 6.262 ( -4.765 0.000 -0.000) 4.765 6.293 ( -1.746 0.000 -0.000) 1.746 6.311 ( -0.231 0.000 -0.000) 0.231 6.507 ( -3.764 0.000 -0.000) 3.764 6.524 ( -9.955 0.000 -0.000) 9.955 6.538 ( -1.500 0.000 -0.000) 1.500 6.629 ( -5.232 0.000 -0.000) 5.232 6.732 ( -4.832 0.000 -0.000) 4.832 6.752 ( -2.782 0.000 -0.000) 2.782 6.847 ( -4.609 0.000 -0.000) 4.609 6.950 ( -4.368 0.000 -0.000) 4.368 7.000 ( 5.389 -0.000 0.000) 5.389 7.012 ( 0.453 -0.000 0.000) 0.453 7.107 ( -2.539 0.000 -0.000) 2.539 7.122 ( -2.151 0.000 -0.000) 2.151 7.192 ( -0.177 0.000 -0.000) 0.177 7.210 ( -3.078 0.000 -0.000) 3.078 7.266 ( 0.188 -0.000 0.000) 0.188 7.335 ( 2.376 -0.000 0.000) 2.376 7.360 ( 2.823 -0.000 0.000) 2.823 7.362 ( 3.359 -0.000 0.000) 3.359 7.608 ( -1.470 0.000 -0.000) 1.470 7.690 ( 4.177 -0.000 0.000) 4.177 7.742 ( 4.893 -0.000 0.000) 4.893 7.790 ( 7.147 -0.000 0.000) 7.147 7.849 ( 1.322 -0.000 0.000) 1.322 7.945 ( 6.560 -0.000 0.000) 6.560 7.956 ( -0.337 0.000 -0.000) 0.337 8.022 ( 6.226 -0.000 0.000) 6.226 8.175 ( -2.599 0.000 -0.000) 2.599 8.312 ( 1.414 -0.000 0.000) 1.414 8.389 ( 6.621 -0.000 0.000) 6.621 8.420 ( 4.472 -0.000 0.000) 4.472 8.493 ( 0.532 -0.000 0.000) 0.532 8.494 ( 1.823 -0.000 0.000) 1.823 8.668 ( -4.146 0.000 -0.000) 4.146 8.672 ( -3.116 0.000 -0.000) 3.116 8.756 ( 3.046 -0.000 0.000) 3.046 8.785 ( 4.475 -0.000 0.000) 4.475 8.980 ( -1.983 0.000 -0.000) 1.983 9.008 ( -0.529 0.000 -0.000) 0.529 9.182 ( -4.747 0.000 -0.000) 4.747 9.204 ( -2.355 0.000 -0.000) 2.355 9.210 ( -3.065 0.000 -0.000) 3.065 9.263 ( -1.854 0.000 -0.000) 1.854 9.275 ( -7.702 0.000 -0.000) 7.702 9.300 ( 0.512 -0.000 0.000) 0.512 9.401 ( 1.470 -0.000 0.000) 1.470 9.420 ( 5.751 -0.000 0.000) 5.751 9.461 ( -1.248 0.000 -0.000) 1.248 9.500 ( 2.411 -0.000 0.000) 2.411 9.566 ( 1.578 -0.000 0.000) 1.578 9.589 ( 3.575 -0.000 0.000) 3.575 9.913 ( -3.938 0.000 -0.000) 3.938 9.931 ( -2.791 0.000 -0.000) 2.791 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 0.000 -0.000 -0.000) 0.000 0.951 ( 0.000 -0.000 -0.000) 0.000 1.025 ( -0.000 0.000 0.000) 0.000 1.025 ( -0.000 0.000 0.000) 0.000 1.803 ( 0.000 -0.000 -9.350) 9.350 1.803 ( -0.000 0.000 9.350) 9.350 1.891 ( 0.000 -0.000 -22.971) 22.971 1.891 ( -0.000 0.000 22.971) 22.971 1.943 ( -0.000 0.000 0.000) 0.000 1.943 ( -0.000 0.000 0.000) 0.000 2.183 ( 0.000 -0.000 -0.485) 0.485 2.183 ( -0.000 0.000 0.485) 0.485 2.267 ( 0.000 -0.000 -0.000) 0.000 2.267 ( 0.000 -0.000 -0.000) 0.000 2.273 ( 0.000 -0.000 -5.821) 5.821 2.273 ( -0.000 0.000 5.821) 5.821 2.288 ( -0.000 0.000 0.000) 0.000 2.288 ( -0.000 0.000 0.000) 0.000 2.389 ( 0.000 -0.000 -1.238) 1.238 2.389 ( -0.000 0.000 1.238) 1.238 2.508 ( -0.000 0.000 0.000) 0.000 2.508 ( -0.000 0.000 0.000) 0.000 2.606 ( -0.000 0.000 0.000) 0.000 2.606 ( -0.000 0.000 0.000) 0.000 2.697 ( 0.000 -0.000 -9.172) 9.172 2.697 ( -0.000 0.000 9.172) 9.172 2.953 ( 0.000 -0.000 -5.106) 5.106 2.953 ( -0.000 0.000 5.106) 5.106 3.026 ( -0.000 0.000 0.000) 0.000 3.026 ( -0.000 0.000 0.000) 0.000 3.136 ( -0.000 0.000 0.000) 0.000 3.136 ( -0.000 0.000 0.000) 0.000 3.269 ( -0.000 0.000 0.000) 0.000 3.269 ( -0.000 0.000 0.000) 0.000 3.484 ( 0.000 -0.000 -0.193) 0.193 3.484 ( -0.000 0.000 0.193) 0.193 3.522 ( -0.000 0.000 0.000) 0.000 3.522 ( -0.000 0.000 0.000) 0.000 3.749 ( 0.000 -0.000 -5.252) 5.252 3.749 ( -0.000 0.000 5.252) 5.252 3.767 ( -0.000 0.000 0.000) 0.000 3.767 ( -0.000 0.000 0.000) 0.000 3.828 ( 0.000 -0.000 -1.953) 1.953 3.828 ( -0.000 0.000 1.953) 1.953 4.033 ( -0.000 0.000 0.000) 0.000 4.033 ( -0.000 0.000 0.000) 0.000 4.154 ( 0.000 -0.000 -8.078) 8.078 4.154 ( -0.000 0.000 8.078) 8.078 4.576 ( -0.000 0.000 0.000) 0.000 4.576 ( -0.000 0.000 0.000) 0.000 4.847 ( -0.000 0.000 0.000) 0.000 4.847 ( -0.000 0.000 0.000) 0.000 5.268 ( 0.000 -0.000 -2.921) 2.921 5.268 ( -0.000 0.000 2.921) 2.921 5.598 ( -0.000 0.000 0.000) 0.000 5.598 ( -0.000 0.000 0.000) 0.000 5.666 ( 0.000 -0.000 -3.370) 3.370 5.666 ( -0.000 0.000 3.370) 3.370 5.848 ( -0.000 0.000 0.000) 0.000 5.848 ( -0.000 0.000 0.000) 0.000 5.909 ( 0.000 -0.000 -3.740) 3.740 5.909 ( -0.000 0.000 3.740) 3.740 5.982 ( -0.000 0.000 0.000) 0.000 5.982 ( -0.000 0.000 0.000) 0.000 6.313 ( 0.000 -0.000 -0.000) 0.000 6.313 ( 0.000 -0.000 -0.000) 0.000 6.315 ( -0.000 0.000 0.000) 0.000 6.315 ( -0.000 0.000 0.000) 0.000 6.557 ( -0.000 0.000 0.000) 0.000 6.557 ( -0.000 0.000 0.000) 0.000 6.679 ( -0.000 0.000 0.000) 0.000 6.679 ( -0.000 0.000 0.000) 0.000 6.789 ( 0.000 -0.000 -1.752) 1.752 6.789 ( -0.000 0.000 1.752) 1.752 6.894 ( 0.000 -0.000 -4.761) 4.761 6.894 ( -0.000 0.000 4.761) 4.761 7.014 ( -0.000 0.000 0.000) 0.000 7.014 ( -0.000 0.000 0.000) 0.000 7.151 ( 0.000 -0.000 -2.310) 2.310 7.151 ( -0.000 0.000 2.310) 2.310 7.260 ( -0.000 0.000 0.000) 0.000 7.260 ( -0.000 0.000 0.000) 0.000 7.267 ( 0.000 -0.000 -3.422) 3.422 7.267 ( -0.000 0.000 3.422) 3.422 7.302 ( -0.000 0.000 0.000) 0.000 7.302 ( -0.000 0.000 0.000) 0.000 7.608 ( 0.000 -0.000 -4.156) 4.156 7.608 ( -0.000 0.000 4.156) 4.156 7.704 ( 0.000 -0.000 -0.548) 0.548 7.704 ( -0.000 0.000 0.548) 0.548 7.859 ( -0.000 0.000 0.000) 0.000 7.859 ( -0.000 0.000 0.000) 0.000 7.951 ( -0.000 0.000 0.000) 0.000 7.951 ( -0.000 0.000 0.000) 0.000 8.297 ( -0.000 0.000 0.000) 0.000 8.297 ( -0.000 0.000 0.000) 0.000 8.302 ( 0.000 -0.000 -1.379) 1.379 8.302 ( -0.000 0.000 1.379) 1.379 8.475 ( 0.000 -0.000 -3.237) 3.237 8.475 ( -0.000 0.000 3.237) 3.237 8.703 ( 0.000 -0.000 -2.783) 2.783 8.703 ( -0.000 0.000 2.783) 2.783 8.723 ( 0.000 -0.000 -4.675) 4.675 8.723 ( -0.000 0.000 4.675) 4.675 9.014 ( 0.000 -0.000 -4.163) 4.163 9.014 ( -0.000 0.000 4.163) 4.163 9.243 ( -0.000 0.000 0.000) 0.000 9.243 ( -0.000 0.000 0.000) 0.000 9.286 ( -0.000 0.000 0.000) 0.000 9.286 ( -0.000 0.000 0.000) 0.000 9.289 ( 0.000 -0.000 -2.125) 2.125 9.289 ( -0.000 0.000 2.125) 2.125 9.376 ( 0.000 -0.000 -2.212) 2.212 9.376 ( -0.000 0.000 2.212) 2.212 9.474 ( 0.000 -0.000 -1.741) 1.741 9.474 ( -0.000 0.000 1.741) 1.741 9.549 ( -0.000 0.000 0.000) 0.000 9.549 ( -0.000 0.000 0.000) 0.000 9.962 ( 0.000 -0.000 -0.868) 0.868 9.962 ( -0.000 0.000 0.868) 0.868 =================== 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 3/17280 10.0 695.126 695.126 526.718 0.000 -0.000 0.000 3/17280 20.0 75.361 75.361 59.363 0.000 -0.000 0.000 3/17280 30.0 27.298 27.298 21.646 0.000 -0.000 0.000 3/17280 40.0 14.974 14.974 11.824 0.000 -0.000 0.000 3/17280 50.0 9.817 9.817 7.739 0.000 -0.000 0.000 3/17280 60.0 7.092 7.092 5.590 0.000 -0.000 0.000 3/17280 70.0 5.459 5.459 4.302 0.000 -0.000 0.000 3/17280 80.0 4.396 4.396 3.463 0.000 -0.000 0.000 3/17280 90.0 3.664 3.664 2.883 0.000 -0.000 0.000 3/17280 100.0 3.134 3.134 2.462 0.000 -0.000 0.000 3/17280 110.0 2.737 2.737 2.146 0.000 -0.000 0.000 3/17280 120.0 2.429 2.429 1.901 0.000 -0.000 0.000 3/17280 130.0 2.184 2.184 1.707 0.000 -0.000 0.000 3/17280 140.0 1.985 1.985 1.548 0.000 -0.000 0.000 3/17280 150.0 1.820 1.820 1.417 0.000 -0.000 0.000 3/17280 160.0 1.681 1.681 1.307 0.000 -0.000 0.000 3/17280 170.0 1.562 1.562 1.213 0.000 -0.000 0.000 3/17280 180.0 1.460 1.460 1.132 0.000 -0.000 0.000 3/17280 190.0 1.371 1.371 1.062 0.000 -0.000 0.000 3/17280 200.0 1.292 1.292 1.000 0.000 -0.000 0.000 3/17280 210.0 1.222 1.222 0.945 0.000 -0.000 0.000 3/17280 220.0 1.160 1.160 0.896 0.000 -0.000 0.000 3/17280 230.0 1.104 1.104 0.852 0.000 -0.000 0.000 3/17280 240.0 1.053 1.053 0.812 0.000 -0.000 0.000 3/17280 250.0 1.007 1.007 0.776 0.000 -0.000 0.000 3/17280 260.0 0.965 0.965 0.743 0.000 -0.000 0.000 3/17280 270.0 0.926 0.926 0.713 0.000 -0.000 0.000 3/17280 280.0 0.890 0.890 0.685 0.000 -0.000 0.000 3/17280 290.0 0.857 0.857 0.659 0.000 -0.000 0.000 3/17280 300.0 0.827 0.827 0.635 0.000 -0.000 0.000 3/17280 310.0 0.799 0.799 0.613 0.000 -0.000 0.000 3/17280 320.0 0.772 0.772 0.593 0.000 -0.000 0.000 3/17280 330.0 0.747 0.747 0.574 0.000 -0.000 0.000 3/17280 340.0 0.724 0.724 0.556 0.000 -0.000 0.000 3/17280 350.0 0.703 0.703 0.539 0.000 -0.000 0.000 3/17280 360.0 0.682 0.682 0.523 0.000 -0.000 0.000 3/17280 370.0 0.663 0.663 0.508 0.000 -0.000 0.000 3/17280 380.0 0.645 0.645 0.494 0.000 -0.000 0.000 3/17280 390.0 0.628 0.628 0.481 0.000 -0.000 0.000 3/17280 400.0 0.611 0.611 0.468 0.000 -0.000 0.000 3/17280 410.0 0.596 0.596 0.456 0.000 -0.000 0.000 3/17280 420.0 0.581 0.581 0.445 0.000 -0.000 0.000 3/17280 430.0 0.567 0.567 0.434 0.000 -0.000 0.000 3/17280 440.0 0.554 0.554 0.424 0.000 -0.000 0.000 3/17280 450.0 0.541 0.541 0.414 0.000 -0.000 0.000 3/17280 460.0 0.529 0.529 0.405 0.000 -0.000 0.000 3/17280 470.0 0.518 0.518 0.396 0.000 -0.000 0.000 3/17280 480.0 0.507 0.507 0.388 0.000 -0.000 0.000 3/17280 490.0 0.496 0.496 0.379 0.000 -0.000 0.000 3/17280 500.0 0.486 0.486 0.372 0.000 -0.000 0.000 3/17280 510.0 0.476 0.476 0.364 0.000 -0.000 0.000 3/17280 520.0 0.467 0.467 0.357 0.000 -0.000 0.000 3/17280 530.0 0.458 0.458 0.350 0.000 -0.000 0.000 3/17280 540.0 0.449 0.449 0.343 0.000 -0.000 0.000 3/17280 550.0 0.441 0.441 0.337 0.000 -0.000 0.000 3/17280 560.0 0.433 0.433 0.331 0.000 -0.000 0.000 3/17280 570.0 0.425 0.425 0.325 0.000 -0.000 0.000 3/17280 580.0 0.418 0.418 0.319 0.000 -0.000 0.000 3/17280 590.0 0.410 0.410 0.314 0.000 -0.000 0.000 3/17280 600.0 0.403 0.403 0.308 0.000 -0.000 0.000 3/17280 610.0 0.397 0.397 0.303 0.000 -0.000 0.000 3/17280 620.0 0.390 0.390 0.298 0.000 -0.000 0.000 3/17280 630.0 0.384 0.384 0.293 0.000 -0.000 0.000 3/17280 640.0 0.378 0.378 0.289 0.000 -0.000 0.000 3/17280 650.0 0.372 0.372 0.284 0.000 -0.000 0.000 3/17280 660.0 0.366 0.366 0.280 0.000 -0.000 0.000 3/17280 670.0 0.361 0.361 0.275 0.000 -0.000 0.000 3/17280 680.0 0.355 0.355 0.271 0.000 -0.000 0.000 3/17280 690.0 0.350 0.350 0.267 0.000 -0.000 0.000 3/17280 700.0 0.345 0.345 0.264 0.000 -0.000 0.000 3/17280 710.0 0.340 0.340 0.260 0.000 -0.000 0.000 3/17280 720.0 0.335 0.335 0.256 0.000 -0.000 0.000 3/17280 730.0 0.331 0.331 0.253 0.000 -0.000 0.000 3/17280 740.0 0.326 0.326 0.249 0.000 -0.000 0.000 3/17280 750.0 0.322 0.322 0.246 0.000 -0.000 0.000 3/17280 760.0 0.317 0.317 0.242 0.000 -0.000 0.000 3/17280 770.0 0.313 0.313 0.239 0.000 -0.000 0.000 3/17280 780.0 0.309 0.309 0.236 0.000 -0.000 0.000 3/17280 790.0 0.305 0.305 0.233 0.000 -0.000 0.000 3/17280 800.0 0.301 0.301 0.230 0.000 -0.000 0.000 3/17280 810.0 0.298 0.298 0.227 0.000 -0.000 0.000 3/17280 820.0 0.294 0.294 0.224 0.000 -0.000 0.000 3/17280 830.0 0.290 0.290 0.222 0.000 -0.000 0.000 3/17280 840.0 0.287 0.287 0.219 0.000 -0.000 0.000 3/17280 850.0 0.284 0.284 0.216 0.000 -0.000 0.000 3/17280 860.0 0.280 0.280 0.214 0.000 -0.000 0.000 3/17280 870.0 0.277 0.277 0.211 0.000 -0.000 0.000 3/17280 880.0 0.274 0.274 0.209 0.000 -0.000 0.000 3/17280 890.0 0.271 0.271 0.207 0.000 -0.000 0.000 3/17280 900.0 0.268 0.268 0.204 0.000 -0.000 0.000 3/17280 910.0 0.265 0.265 0.202 0.000 -0.000 0.000 3/17280 920.0 0.262 0.262 0.200 0.000 -0.000 0.000 3/17280 930.0 0.259 0.259 0.198 0.000 -0.000 0.000 3/17280 940.0 0.256 0.256 0.196 0.000 -0.000 0.000 3/17280 950.0 0.254 0.254 0.193 0.000 -0.000 0.000 3/17280 960.0 0.251 0.251 0.191 0.000 -0.000 0.000 3/17280 970.0 0.248 0.248 0.189 0.000 -0.000 0.000 3/17280 980.0 0.246 0.246 0.188 0.000 -0.000 0.000 3/17280 990.0 0.243 0.243 0.186 0.000 -0.000 0.000 3/17280 1000.0 0.241 0.241 0.184 0.000 -0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:25:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|