----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:25:49]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.923146010634479 0.000000000000000 0.000000000000000 b 0.000000000000000 6.845087329999999 0.000000000000000 c -0.027667052105361 0.000000000000000 12.132036747631719 Atomic positions (fractional): *1 Ba 0.07757950517581 0.51043431400396 0.84933380500594 137.327 2 Ba 0.92242049482419 0.01043431400397 0.65066619499406 137.327 *3 Ba 0.57681653972824 0.98328267371956 0.32765029899440 137.327 4 Ba 0.07757950517581 0.98956568599604 0.34933380500594 137.327 *5 Ba 0.74519056563581 0.43105503099888 0.47276427570379 137.327 6 Ba 0.92242049482419 0.48956568599604 0.15066619499406 137.327 7 Ba 0.25480943436419 0.56894496900112 0.52723572429621 137.327 8 Ba 0.57681653972824 0.51671732628044 0.82765029899440 137.327 9 Ba 0.42318346027176 0.01671732628044 0.67234970100560 137.327 10 Ba 0.42318346027176 0.48328267371956 0.17234970100560 137.327 11 Ba 0.74519056563581 0.06894496900112 0.97276427570379 137.327 12 Ba 0.25480943436419 0.93105503099888 0.02723572429621 137.327 *13 P 0.63838119592472 0.02660290910125 0.66741026083490 30.974 *14 P 0.86016447895326 0.54584815011210 0.83569236403353 30.974 15 P 0.13983552104674 0.45415184988790 0.16430763596647 30.974 16 P 0.36161880407528 0.97339709089875 0.33258973916510 30.974 17 P 0.36161880407528 0.52660290910125 0.83258973916510 30.974 18 P 0.86016447895326 0.95415184988790 0.33569236403353 30.974 19 P 0.13983552104674 0.04584815011210 0.66430763596647 30.974 20 P 0.63838119592472 0.47339709089875 0.16741026083490 30.974 *21 Se 0.90839347788215 0.23491443454256 0.39532910885433 78.960 22 Se 0.09160652211785 0.73491443454256 0.10467089114567 78.960 *23 Se 0.25072569405493 0.65484267881708 0.79799667645996 78.960 *24 Se 0.57936511318911 0.48972248732387 0.32775009269682 78.960 *25 Se 0.93079673360001 0.78493992319727 0.90256978410163 78.960 *26 Se 0.37858739873471 0.26105829625110 0.41190197828268 78.960 27 Se 0.57936511318911 0.01027751267613 0.82775009269682 78.960 *28 Se 0.42175682726609 0.74251393845631 0.93588478262977 78.960 29 Se 0.06920326639999 0.21506007680273 0.09743021589837 78.960 30 Se 0.74927430594506 0.34515732118292 0.20200332354004 78.960 31 Se 0.09160652211785 0.76508556545744 0.60467089114567 78.960 *32 Se 0.25020127791757 0.41147334746195 0.08437957680128 78.960 33 Se 0.74927430594506 0.15484267881708 0.70200332354004 78.960 *34 Se 0.87640228613839 0.95190060777578 0.15434448166511 78.960 35 Se 0.37858739873471 0.23894170374890 0.91190197828268 78.960 36 Se 0.74979872208243 0.91147334746194 0.41562042319872 78.960 37 Se 0.42175682726609 0.75748606154369 0.43588478262977 78.960 38 Se 0.74979872208243 0.58852665253806 0.91562042319872 78.960 39 Se 0.25072569405493 0.84515732118292 0.29799667645996 78.960 40 Se 0.06920326639999 0.28493992319727 0.59743021589837 78.960 41 Se 0.90839347788215 0.26508556545744 0.89532910885433 78.960 42 Se 0.87640228613839 0.54809939222422 0.65434448166511 78.960 43 Se 0.57824317273391 0.25748606154369 0.06411521737023 78.960 44 Se 0.25020127791757 0.08852665253806 0.58437957680128 78.960 45 Se 0.12359771386160 0.45190060777578 0.34565551833489 78.960 46 Se 0.62141260126529 0.73894170374890 0.58809802171732 78.960 47 Se 0.42063488681089 0.98972248732387 0.17224990730318 78.960 48 Se 0.12359771386160 0.04809939222422 0.84565551833489 78.960 49 Se 0.57824317273391 0.24251393845631 0.56411521737023 78.960 50 Se 0.93079673360001 0.71506007680273 0.40256978410163 78.960 51 Se 0.42063488681089 0.51027751267613 0.67224990730318 78.960 52 Se 0.62141260126529 0.76105829625110 0.08809802171732 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 17.923146010634479 0.000000000000000 0.000000000000000 b 0.000000000000000 6.845087329999999 0.000000000000000 c -0.027667052105361 0.000000000000000 12.132036747631719 Atomic positions (fractional): *1 Ba 0.07757950517581 0.51043431400396 0.84933380500594 137.327 > 1 2 Ba 0.92242049482419 0.01043431400397 0.65066619499406 137.327 > 2 *3 Ba 0.57681653972824 0.98328267371956 0.32765029899440 137.327 > 3 4 Ba 0.07757950517581 0.98956568599604 0.34933380500594 137.327 > 4 *5 Ba 0.74519056563581 0.43105503099888 0.47276427570379 137.327 > 5 6 Ba 0.92242049482419 0.48956568599604 0.15066619499406 137.327 > 6 7 Ba 0.25480943436419 0.56894496900112 0.52723572429621 137.327 > 7 8 Ba 0.57681653972824 0.51671732628044 0.82765029899440 137.327 > 8 9 Ba 0.42318346027176 0.01671732628044 0.67234970100560 137.327 > 9 10 Ba 0.42318346027176 0.48328267371956 0.17234970100560 137.327 > 10 11 Ba 0.74519056563581 0.06894496900112 0.97276427570379 137.327 > 11 12 Ba 0.25480943436419 0.93105503099888 0.02723572429621 137.327 > 12 *13 P 0.63838119592472 0.02660290910125 0.66741026083490 30.974 > 13 *14 P 0.86016447895326 0.54584815011210 0.83569236403353 30.974 > 14 15 P 0.13983552104674 0.45415184988790 0.16430763596647 30.974 > 15 16 P 0.36161880407528 0.97339709089875 0.33258973916510 30.974 > 16 17 P 0.36161880407528 0.52660290910125 0.83258973916510 30.974 > 17 18 P 0.86016447895326 0.95415184988790 0.33569236403353 30.974 > 18 19 P 0.13983552104674 0.04584815011210 0.66430763596647 30.974 > 19 20 P 0.63838119592472 0.47339709089875 0.16741026083490 30.974 > 20 *21 Se 0.90839347788215 0.23491443454256 0.39532910885433 78.960 > 21 22 Se 0.09160652211785 0.73491443454256 0.10467089114567 78.960 > 22 *23 Se 0.25072569405493 0.65484267881708 0.79799667645996 78.960 > 23 *24 Se 0.57936511318911 0.48972248732387 0.32775009269682 78.960 > 24 *25 Se 0.93079673360001 0.78493992319727 0.90256978410163 78.960 > 25 *26 Se 0.37858739873471 0.26105829625110 0.41190197828268 78.960 > 26 27 Se 0.57936511318911 0.01027751267613 0.82775009269682 78.960 > 27 *28 Se 0.42175682726609 0.74251393845631 0.93588478262977 78.960 > 28 29 Se 0.06920326639999 0.21506007680273 0.09743021589837 78.960 > 29 30 Se 0.74927430594506 0.34515732118292 0.20200332354004 78.960 > 30 31 Se 0.09160652211785 0.76508556545744 0.60467089114567 78.960 > 31 *32 Se 0.25020127791757 0.41147334746195 0.08437957680128 78.960 > 32 33 Se 0.74927430594506 0.15484267881708 0.70200332354004 78.960 > 33 *34 Se 0.87640228613839 0.95190060777578 0.15434448166511 78.960 > 34 35 Se 0.37858739873471 0.23894170374890 0.91190197828268 78.960 > 35 36 Se 0.74979872208243 0.91147334746194 0.41562042319872 78.960 > 36 37 Se 0.42175682726609 0.75748606154369 0.43588478262977 78.960 > 37 38 Se 0.74979872208243 0.58852665253806 0.91562042319872 78.960 > 38 39 Se 0.25072569405493 0.84515732118292 0.29799667645996 78.960 > 39 40 Se 0.06920326639999 0.28493992319727 0.59743021589837 78.960 > 40 41 Se 0.90839347788215 0.26508556545744 0.89532910885433 78.960 > 41 42 Se 0.87640228613839 0.54809939222422 0.65434448166511 78.960 > 42 43 Se 0.57824317273391 0.25748606154369 0.06411521737023 78.960 > 43 44 Se 0.25020127791757 0.08852665253806 0.58437957680128 78.960 > 44 45 Se 0.12359771386160 0.45190060777578 0.34565551833489 78.960 > 45 46 Se 0.62141260126529 0.73894170374890 0.58809802171732 78.960 > 46 47 Se 0.42063488681089 0.98972248732387 0.17224990730318 78.960 > 47 48 Se 0.12359771386160 0.04809939222422 0.84565551833489 78.960 > 48 49 Se 0.57824317273391 0.24251393845631 0.56411521737023 78.960 > 49 50 Se 0.93079673360001 0.71506007680273 0.40256978410163 78.960 > 50 51 Se 0.42063488681089 0.51027751267613 0.67224990730318 78.960 > 51 52 Se 0.62141260126529 0.76105829625110 0.08809802171732 78.960 > 52 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.923146010634479 0.000000000000000 0.000000000000000 b 0.000000000000000 13.690174659999998 0.000000000000000 c -0.027667052105361 0.000000000000000 12.132036747631719 Atomic positions (fractional): *1 Ba 0.07757950517581 0.25521715700198 0.84933380500594 137.327 > 1 2 Ba 0.07757950517581 0.75521715700198 0.84933380500594 137.327 > 1 3 Ba 0.92242049482419 0.00521715700198 0.65066619499406 137.327 > 2 4 Ba 0.92242049482419 0.50521715700198 0.65066619499406 137.327 > 2 *5 Ba 0.57681653972824 0.49164133685978 0.32765029899440 137.327 > 3 6 Ba 0.57681653972824 0.99164133685978 0.32765029899440 137.327 > 3 7 Ba 0.07757950517581 0.49478284299802 0.34933380500594 137.327 > 4 8 Ba 0.07757950517581 0.99478284299802 0.34933380500594 137.327 > 4 *9 Ba 0.74519056563581 0.21552751549944 0.47276427570379 137.327 > 5 10 Ba 0.74519056563581 0.71552751549944 0.47276427570379 137.327 > 5 11 Ba 0.92242049482419 0.24478284299802 0.15066619499406 137.327 > 6 12 Ba 0.92242049482419 0.74478284299802 0.15066619499406 137.327 > 6 13 Ba 0.25480943436419 0.28447248450056 0.52723572429621 137.327 > 7 14 Ba 0.25480943436419 0.78447248450056 0.52723572429621 137.327 > 7 15 Ba 0.57681653972824 0.25835866314022 0.82765029899440 137.327 > 8 16 Ba 0.57681653972824 0.75835866314022 0.82765029899440 137.327 > 8 17 Ba 0.42318346027176 0.00835866314022 0.67234970100560 137.327 > 9 18 Ba 0.42318346027176 0.50835866314022 0.67234970100560 137.327 > 9 19 Ba 0.42318346027176 0.24164133685978 0.17234970100560 137.327 > 10 20 Ba 0.42318346027176 0.74164133685978 0.17234970100560 137.327 > 10 21 Ba 0.74519056563581 0.03447248450056 0.97276427570379 137.327 > 11 22 Ba 0.74519056563581 0.53447248450056 0.97276427570379 137.327 > 11 23 Ba 0.25480943436419 0.46552751549944 0.02723572429621 137.327 > 12 24 Ba 0.25480943436419 0.96552751549944 0.02723572429621 137.327 > 12 *25 P 0.63838119592472 0.01330145455063 0.66741026083490 30.974 > 13 26 P 0.63838119592472 0.51330145455063 0.66741026083490 30.974 > 13 *27 P 0.86016447895326 0.27292407505605 0.83569236403353 30.974 > 14 28 P 0.86016447895326 0.77292407505605 0.83569236403353 30.974 > 14 29 P 0.13983552104674 0.22707592494395 0.16430763596647 30.974 > 15 30 P 0.13983552104674 0.72707592494395 0.16430763596647 30.974 > 15 31 P 0.36161880407528 0.48669854544937 0.33258973916510 30.974 > 16 32 P 0.36161880407528 0.98669854544937 0.33258973916510 30.974 > 16 33 P 0.36161880407528 0.26330145455063 0.83258973916510 30.974 > 17 34 P 0.36161880407528 0.76330145455063 0.83258973916510 30.974 > 17 35 P 0.86016447895326 0.47707592494395 0.33569236403353 30.974 > 18 36 P 0.86016447895326 0.97707592494395 0.33569236403353 30.974 > 18 37 P 0.13983552104674 0.02292407505605 0.66430763596647 30.974 > 19 38 P 0.13983552104674 0.52292407505605 0.66430763596647 30.974 > 19 39 P 0.63838119592472 0.23669854544937 0.16741026083490 30.974 > 20 40 P 0.63838119592472 0.73669854544937 0.16741026083490 30.974 > 20 *41 Se 0.90839347788215 0.11745721727128 0.39532910885433 78.960 > 21 42 Se 0.90839347788215 0.61745721727128 0.39532910885433 78.960 > 21 43 Se 0.09160652211785 0.36745721727128 0.10467089114567 78.960 > 22 44 Se 0.09160652211785 0.86745721727128 0.10467089114567 78.960 > 22 *45 Se 0.25072569405493 0.32742133940854 0.79799667645996 78.960 > 23 46 Se 0.25072569405493 0.82742133940854 0.79799667645996 78.960 > 23 *47 Se 0.57936511318911 0.24486124366193 0.32775009269682 78.960 > 24 48 Se 0.57936511318911 0.74486124366193 0.32775009269682 78.960 > 24 *49 Se 0.93079673360001 0.39246996159863 0.90256978410163 78.960 > 25 50 Se 0.93079673360001 0.89246996159863 0.90256978410163 78.960 > 25 *51 Se 0.37858739873471 0.13052914812555 0.41190197828268 78.960 > 26 52 Se 0.37858739873471 0.63052914812555 0.41190197828268 78.960 > 26 53 Se 0.57936511318911 0.00513875633807 0.82775009269682 78.960 > 27 54 Se 0.57936511318911 0.50513875633807 0.82775009269682 78.960 > 27 *55 Se 0.42175682726609 0.37125696922816 0.93588478262977 78.960 > 28 56 Se 0.42175682726609 0.87125696922816 0.93588478262977 78.960 > 28 57 Se 0.06920326639999 0.10753003840137 0.09743021589837 78.960 > 29 58 Se 0.06920326639999 0.60753003840137 0.09743021589837 78.960 > 29 59 Se 0.74927430594506 0.17257866059146 0.20200332354004 78.960 > 30 60 Se 0.74927430594506 0.67257866059146 0.20200332354004 78.960 > 30 61 Se 0.09160652211785 0.38254278272872 0.60467089114567 78.960 > 31 62 Se 0.09160652211785 0.88254278272872 0.60467089114567 78.960 > 31 *63 Se 0.25020127791757 0.20573667373097 0.08437957680128 78.960 > 32 64 Se 0.25020127791757 0.70573667373097 0.08437957680128 78.960 > 32 65 Se 0.74927430594506 0.07742133940854 0.70200332354004 78.960 > 33 66 Se 0.74927430594506 0.57742133940854 0.70200332354004 78.960 > 33 *67 Se 0.87640228613839 0.47595030388789 0.15434448166511 78.960 > 34 68 Se 0.87640228613839 0.97595030388789 0.15434448166511 78.960 > 34 69 Se 0.37858739873471 0.11947085187445 0.91190197828268 78.960 > 35 70 Se 0.37858739873471 0.61947085187445 0.91190197828268 78.960 > 35 71 Se 0.74979872208243 0.45573667373097 0.41562042319872 78.960 > 36 72 Se 0.74979872208243 0.95573667373097 0.41562042319872 78.960 > 36 73 Se 0.42175682726609 0.37874303077184 0.43588478262977 78.960 > 37 74 Se 0.42175682726609 0.87874303077184 0.43588478262977 78.960 > 37 75 Se 0.74979872208243 0.29426332626903 0.91562042319872 78.960 > 38 76 Se 0.74979872208243 0.79426332626903 0.91562042319872 78.960 > 38 77 Se 0.25072569405493 0.42257866059146 0.29799667645996 78.960 > 39 78 Se 0.25072569405493 0.92257866059146 0.29799667645996 78.960 > 39 79 Se 0.06920326639999 0.14246996159863 0.59743021589837 78.960 > 40 80 Se 0.06920326639999 0.64246996159863 0.59743021589837 78.960 > 40 81 Se 0.90839347788215 0.13254278272872 0.89532910885433 78.960 > 41 82 Se 0.90839347788215 0.63254278272872 0.89532910885433 78.960 > 41 83 Se 0.87640228613839 0.27404969611211 0.65434448166511 78.960 > 42 84 Se 0.87640228613839 0.77404969611211 0.65434448166511 78.960 > 42 85 Se 0.57824317273391 0.12874303077184 0.06411521737023 78.960 > 43 86 Se 0.57824317273391 0.62874303077184 0.06411521737023 78.960 > 43 87 Se 0.25020127791757 0.04426332626903 0.58437957680128 78.960 > 44 88 Se 0.25020127791757 0.54426332626903 0.58437957680128 78.960 > 44 89 Se 0.12359771386160 0.22595030388789 0.34565551833489 78.960 > 45 90 Se 0.12359771386160 0.72595030388789 0.34565551833489 78.960 > 45 91 Se 0.62141260126529 0.36947085187445 0.58809802171732 78.960 > 46 92 Se 0.62141260126529 0.86947085187445 0.58809802171732 78.960 > 46 93 Se 0.42063488681089 0.49486124366193 0.17224990730318 78.960 > 47 94 Se 0.42063488681089 0.99486124366193 0.17224990730318 78.960 > 47 95 Se 0.12359771386160 0.02404969611211 0.84565551833489 78.960 > 48 96 Se 0.12359771386160 0.52404969611211 0.84565551833489 78.960 > 48 97 Se 0.57824317273391 0.12125696922816 0.56411521737023 78.960 > 49 98 Se 0.57824317273391 0.62125696922816 0.56411521737023 78.960 > 49 99 Se 0.93079673360001 0.35753003840137 0.40256978410163 78.960 > 50 100 Se 0.93079673360001 0.85753003840137 0.40256978410163 78.960 > 50 101 Se 0.42063488681089 0.25513875633807 0.67224990730318 78.960 > 51 102 Se 0.42063488681089 0.75513875633807 0.67224990730318 78.960 > 51 103 Se 0.62141260126529 0.38052914812555 0.08809802171732 78.960 > 52 104 Se 0.62141260126529 0.88052914812555 0.08809802171732 78.960 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7714700 0.0000000 -0.3170872 0.0000000 7.7318275 0.0000000 -0.3171038 0.0000000 7.5299091 -------------------------- Born effective charges -------------------------- 1 Ba 3.1211262 -0.0529548 -0.1784982 -0.1347468 2.8458230 -0.0634597 -0.0668176 0.1062401 2.8724987 2 Ba 3.1211262 0.0529548 -0.1784982 0.1347468 2.8458230 0.0634597 -0.0668176 -0.1062401 2.8724987 3 Ba 3.0738430 -0.0251614 0.1613042 0.1354367 2.8571094 0.3383769 -0.0642869 0.1529129 2.8678740 4 Ba 3.1211262 0.0529548 -0.1784982 0.1347468 2.8458230 0.0634597 -0.0668176 -0.1062401 2.8724987 5 Ba 2.3448782 0.0749266 0.0070366 -0.2215417 3.0097823 -0.0585626 0.1338514 0.0025540 2.9449264 6 Ba 3.1211262 -0.0529548 -0.1784982 -0.1347468 2.8458230 -0.0634597 -0.0668176 0.1062401 2.8724987 7 Ba 2.3448782 0.0749266 0.0070366 -0.2215417 3.0097823 -0.0585626 0.1338514 0.0025540 2.9449264 8 Ba 3.0738430 0.0251614 0.1613042 -0.1354367 2.8571094 -0.3383769 -0.0642869 -0.1529129 2.8678740 9 Ba 3.0738430 -0.0251614 0.1613042 0.1354367 2.8571094 0.3383769 -0.0642869 0.1529129 2.8678740 10 Ba 3.0738430 0.0251614 0.1613042 -0.1354367 2.8571094 -0.3383769 -0.0642869 -0.1529129 2.8678740 11 Ba 2.3448782 -0.0749266 0.0070366 0.2215417 3.0097823 0.0585626 0.1338514 -0.0025540 2.9449264 12 Ba 2.3448782 -0.0749266 0.0070366 0.2215417 3.0097823 0.0585626 0.1338514 -0.0025540 2.9449264 13 P 2.0993765 0.0961425 0.0620688 -0.0101346 2.2665652 -0.1867382 0.1636966 0.3004647 2.4732268 14 P 2.0753032 0.1285932 -0.3283443 0.3977610 2.2702705 0.4605101 0.0460400 0.3344128 2.2705147 15 P 2.0753032 0.1285932 -0.3283443 0.3977610 2.2702705 0.4605101 0.0460400 0.3344128 2.2705147 16 P 2.0993765 0.0961425 0.0620688 -0.0101346 2.2665652 -0.1867382 0.1636966 0.3004647 2.4732268 17 P 2.0993765 -0.0961425 0.0620688 0.0101346 2.2665652 0.1867382 0.1636966 -0.3004647 2.4732268 18 P 2.0753032 -0.1285932 -0.3283443 -0.3977610 2.2702705 -0.4605101 0.0460400 -0.3344128 2.2705147 19 P 2.0753032 -0.1285932 -0.3283443 -0.3977610 2.2702705 -0.4605101 0.0460400 -0.3344128 2.2705147 20 P 2.0993765 -0.0961425 0.0620688 0.0101346 2.2665652 0.1867382 0.1636966 -0.3004647 2.4732268 21 Se -1.7500875 -0.0375158 -0.0341837 -0.2076955 -1.6585582 -0.2441628 -0.0081913 -0.0756258 -1.7178081 22 Se -1.7500875 0.0375158 -0.0341837 0.2076955 -1.6585582 0.2441628 -0.0081913 0.0756258 -1.7178081 23 Se -2.0684766 0.0438745 -0.0320656 0.2317068 -0.9003203 -0.0166739 -0.1648862 -0.0935810 -1.5139662 24 Se -1.4041517 -0.0719867 0.2847850 -0.0490165 -1.3978782 -0.2356282 0.3557849 -0.1094749 -2.2676665 25 Se -1.3682995 -0.1430860 -0.0641218 -0.6135847 -2.4205511 -0.5719918 -0.0921604 -0.4171015 -1.7006428 26 Se -1.3771044 -0.1960630 0.3075954 0.1070969 -1.7890743 -0.2910013 0.3411297 -0.3765090 -1.8709631 27 Se -1.4041517 0.0719867 0.2847850 0.0490165 -1.3978782 0.2356282 0.3557849 0.1094749 -2.2676665 28 Se -1.5070490 -0.2042596 -0.1191383 -0.3269498 -1.9928828 -0.3357454 -0.2735399 -0.2191883 -1.5157354 29 Se -1.3682995 -0.1430860 -0.0641218 -0.6135847 -2.4205511 -0.5719918 -0.0921604 -0.4171015 -1.7006428 30 Se -2.0684766 0.0438745 -0.0320656 0.2317068 -0.9003203 -0.0166739 -0.1648862 -0.0935810 -1.5139662 31 Se -1.7500875 -0.0375158 -0.0341837 -0.2076955 -1.6585582 -0.2441628 -0.0081913 -0.0756258 -1.7178081 32 Se -1.9156944 -0.2340834 -0.1132795 0.0157307 -1.5614564 0.0579973 -0.0515323 0.0884333 -0.9030021 33 Se -2.0684766 -0.0438745 -0.0320656 -0.2317068 -0.9003203 0.0166739 -0.1648862 0.0935810 -1.5139662 34 Se -1.3236641 0.3398851 0.0468413 0.0867696 -1.5288291 0.3587428 -0.3190881 0.3495517 -1.9392563 35 Se -1.3771044 0.1960630 0.3075954 -0.1070969 -1.7890743 0.2910013 0.3411297 0.3765090 -1.8709631 36 Se -1.9156944 0.2340834 -0.1132795 -0.0157307 -1.5614564 -0.0579973 -0.0515323 -0.0884333 -0.9030021 37 Se -1.5070490 0.2042596 -0.1191383 0.3269498 -1.9928828 0.3357454 -0.2735399 0.2191883 -1.5157354 38 Se -1.9156944 -0.2340834 -0.1132795 0.0157307 -1.5614564 0.0579973 -0.0515323 0.0884333 -0.9030021 39 Se -2.0684766 -0.0438745 -0.0320656 -0.2317068 -0.9003203 0.0166739 -0.1648862 0.0935810 -1.5139662 40 Se -1.3682995 0.1430860 -0.0641218 0.6135847 -2.4205511 0.5719918 -0.0921604 0.4171015 -1.7006428 41 Se -1.7500875 0.0375158 -0.0341837 0.2076955 -1.6585582 0.2441628 -0.0081913 0.0756258 -1.7178081 42 Se -1.3236641 -0.3398851 0.0468413 -0.0867696 -1.5288291 -0.3587428 -0.3190881 -0.3495517 -1.9392563 43 Se -1.5070490 -0.2042596 -0.1191383 -0.3269498 -1.9928828 -0.3357454 -0.2735399 -0.2191883 -1.5157354 44 Se -1.9156944 0.2340834 -0.1132795 -0.0157307 -1.5614564 -0.0579973 -0.0515323 -0.0884333 -0.9030021 45 Se -1.3236641 -0.3398851 0.0468413 -0.0867696 -1.5288291 -0.3587428 -0.3190881 -0.3495517 -1.9392563 46 Se -1.3771044 -0.1960630 0.3075954 0.1070969 -1.7890743 -0.2910013 0.3411297 -0.3765090 -1.8709631 47 Se -1.4041517 0.0719867 0.2847850 0.0490165 -1.3978782 0.2356282 0.3557849 0.1094749 -2.2676665 48 Se -1.3236641 0.3398851 0.0468413 0.0867696 -1.5288291 0.3587428 -0.3190881 0.3495517 -1.9392563 49 Se -1.5070490 0.2042596 -0.1191383 0.3269498 -1.9928828 0.3357454 -0.2735399 0.2191883 -1.5157354 50 Se -1.3682995 0.1430860 -0.0641218 0.6135847 -2.4205511 0.5719918 -0.0921604 0.4171015 -1.7006428 51 Se -1.4041517 -0.0719867 0.2847850 -0.0490165 -1.3978782 -0.2356282 0.3557849 -0.1094749 -2.2676665 52 Se -1.3771044 0.1960630 0.3075954 -0.1070969 -1.7890743 0.2910013 0.3411297 0.3765090 -1.8709631 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 24492/24492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 6201 Number of blocks in projector: 6201 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1352 / 1352 (1) 332 eigenvectors found. (1) Complementary block size: 71 (1) Compute compressed projector. (1) Use standard solver. (1) 45 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1352 / 1352 (1) 332 eigenvectors found. (1) Complementary block size: 71 (1) Compute compressed projector. (1) Use standard solver. (1) 45 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1352 / 1352 (1) 339 eigenvectors found. (1) Complementary block size: 59 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 715 Use submatrix version of eigh solver. (1) Block: 500 / 715 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 715 / 715 (1) 202 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 715 Use submatrix version of eigh solver. (1) Block: 500 / 715 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 715 / 715 (1) 202 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 715 Use submatrix version of eigh solver. (1) Block: 500 / 715 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 715 / 715 (1) 202 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. Tree of FC basis block matrices: - (6201, 6085), data: False |-- (715, 702), data: False |-- (715, 13), data: (715, 26) @ (26, 13) |-- (215, 202), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (715, 702), data: False |-- (715, 13), data: (715, 26) @ (26, 13) |-- (215, 202), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (715, 702), data: False |-- (715, 13), data: (715, 26) @ (26, 13) |-- (215, 202), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (1352, 1327), data: False |-- (1352, 34), data: (1352, 59) @ (59, 34) |-- (352, 339), data: True |-- (500, 479), data: False |-- (500, 17), data: (500, 38) @ (38, 17) |-- (250, 233), data: True |-- (250, 229), data: True |-- (500, 475), data: False |-- (500, 23), data: (500, 48) @ (48, 23) |-- (250, 227), data: True |-- (250, 225), data: True |-- (1352, 1326), data: False |-- (1352, 45), data: (1352, 71) @ (71, 45) |-- (352, 332), data: True |-- (500, 475), data: False |-- (500, 22), data: (500, 47) @ (47, 22) |-- (250, 226), data: True |-- (250, 227), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), data: True |-- (1352, 1326), data: False |-- (1352, 45), data: (1352, 71) @ (71, 45) |-- (352, 332), data: True |-- (500, 475), data: False |-- (500, 22), data: (500, 47) @ (47, 22) |-- (250, 226), data: True |-- (250, 227), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1600 - Time: 1.522 Solver_block: 200 / 1600 - Time: 1.319 Solver_block: 300 / 1600 - Time: 1.316 Solver_block: 400 / 1600 - Time: 1.315 Solver_block: 500 / 1600 - Time: 1.317 Solver_block: 600 / 1600 - Time: 1.317 Solver_block: 700 / 1600 - Time: 1.313 Solver_block: 800 / 1600 - Time: 1.317 Solver_block: 900 / 1600 - Time: 1.313 Solver_block: 1000 / 1600 - Time: 1.316 Solver_block: 1100 / 1600 - Time: 1.313 Solver_block: 1200 / 1600 - Time: 1.316 Solver_block: 1300 / 1600 - Time: 1.315 Solver_block: 1400 / 1600 - Time: 1.313 Solver_block: 1500 / 1600 - Time: 1.313 Solver_block: 1600 / 1600 - Time: 1.315 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.813 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 312/312 Permutation basis: 24492/24492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 6201 Number of blocks in projector: 6201 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1352 / 1352 (1) 332 eigenvectors found. (1) Complementary block size: 71 (1) Compute compressed projector. (1) Use standard solver. (1) 45 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1352 / 1352 (1) 332 eigenvectors found. (1) Complementary block size: 71 (1) Compute compressed projector. (1) Use standard solver. (1) 45 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1352 / 1352 (1) 339 eigenvectors found. (1) Complementary block size: 59 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 715 Use submatrix version of eigh solver. (1) Block: 500 / 715 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 715 / 715 (1) 202 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 715 Use submatrix version of eigh solver. (1) Block: 500 / 715 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 715 / 715 (1) 202 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 715 Use submatrix version of eigh solver. (1) Block: 500 / 715 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 715 / 715 (1) 202 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. Tree of FC basis block matrices: - (6201, 6085), data: False |-- (715, 702), data: False |-- (715, 13), data: (715, 26) @ (26, 13) |-- (215, 202), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (715, 702), data: False |-- (715, 13), data: (715, 26) @ (26, 13) |-- (215, 202), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (715, 702), data: False |-- (715, 13), data: (715, 26) @ (26, 13) |-- (215, 202), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (1352, 1327), data: False |-- (1352, 34), data: (1352, 59) @ (59, 34) |-- (352, 339), data: True |-- (500, 479), data: False |-- (500, 17), data: (500, 38) @ (38, 17) |-- (250, 233), data: True |-- (250, 229), data: True |-- (500, 475), data: False |-- (500, 23), data: (500, 48) @ (48, 23) |-- (250, 227), data: True |-- (250, 225), data: True |-- (1352, 1326), data: False |-- (1352, 45), data: (1352, 71) @ (71, 45) |-- (352, 332), data: True |-- (500, 475), data: False |-- (500, 22), data: (500, 47) @ (47, 22) |-- (250, 226), data: True |-- (250, 227), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), data: True |-- (1352, 1326), data: False |-- (1352, 45), data: (1352, 71) @ (71, 45) |-- (352, 332), data: True |-- (500, 475), data: False |-- (500, 22), data: (500, 47) @ (47, 22) |-- (250, 226), data: True |-- (250, 227), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:27:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:27:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.923146010634479 0.000000000000000 0.000000000000000 b 0.000000000000000 6.845087329999999 0.000000000000000 c -0.027667052105361 0.000000000000000 12.132036747631719 Atomic positions (fractional): 1 Ba 0.07757950517581 0.51043431400396 0.84933380500594 137.327 2 Ba 0.92242049482419 0.01043431400397 0.65066619499406 137.327 3 Ba 0.57681653972824 0.98328267371956 0.32765029899440 137.327 4 Ba 0.07757950517581 0.98956568599604 0.34933380500594 137.327 5 Ba 0.74519056563581 0.43105503099888 0.47276427570379 137.327 6 Ba 0.92242049482419 0.48956568599604 0.15066619499406 137.327 7 Ba 0.25480943436419 0.56894496900112 0.52723572429621 137.327 8 Ba 0.57681653972824 0.51671732628044 0.82765029899440 137.327 9 Ba 0.42318346027176 0.01671732628044 0.67234970100560 137.327 10 Ba 0.42318346027176 0.48328267371956 0.17234970100560 137.327 11 Ba 0.74519056563581 0.06894496900112 0.97276427570379 137.327 12 Ba 0.25480943436419 0.93105503099888 0.02723572429621 137.327 13 P 0.63838119592472 0.02660290910125 0.66741026083490 30.974 14 P 0.86016447895326 0.54584815011210 0.83569236403353 30.974 15 P 0.13983552104674 0.45415184988790 0.16430763596647 30.974 16 P 0.36161880407528 0.97339709089875 0.33258973916510 30.974 17 P 0.36161880407528 0.52660290910125 0.83258973916510 30.974 18 P 0.86016447895326 0.95415184988790 0.33569236403353 30.974 19 P 0.13983552104674 0.04584815011210 0.66430763596647 30.974 20 P 0.63838119592472 0.47339709089875 0.16741026083490 30.974 21 Se 0.90839347788215 0.23491443454256 0.39532910885433 78.960 22 Se 0.09160652211785 0.73491443454256 0.10467089114567 78.960 23 Se 0.25072569405493 0.65484267881708 0.79799667645996 78.960 24 Se 0.57936511318911 0.48972248732387 0.32775009269682 78.960 25 Se 0.93079673360001 0.78493992319727 0.90256978410163 78.960 26 Se 0.37858739873471 0.26105829625110 0.41190197828268 78.960 27 Se 0.57936511318911 0.01027751267613 0.82775009269682 78.960 28 Se 0.42175682726609 0.74251393845631 0.93588478262977 78.960 29 Se 0.06920326639999 0.21506007680273 0.09743021589837 78.960 30 Se 0.74927430594506 0.34515732118292 0.20200332354004 78.960 31 Se 0.09160652211785 0.76508556545744 0.60467089114567 78.960 32 Se 0.25020127791757 0.41147334746195 0.08437957680128 78.960 33 Se 0.74927430594506 0.15484267881708 0.70200332354004 78.960 34 Se 0.87640228613839 0.95190060777578 0.15434448166511 78.960 35 Se 0.37858739873471 0.23894170374890 0.91190197828268 78.960 36 Se 0.74979872208243 0.91147334746194 0.41562042319872 78.960 37 Se 0.42175682726609 0.75748606154369 0.43588478262977 78.960 38 Se 0.74979872208243 0.58852665253806 0.91562042319872 78.960 39 Se 0.25072569405493 0.84515732118292 0.29799667645996 78.960 40 Se 0.06920326639999 0.28493992319727 0.59743021589837 78.960 41 Se 0.90839347788215 0.26508556545744 0.89532910885433 78.960 42 Se 0.87640228613839 0.54809939222422 0.65434448166511 78.960 43 Se 0.57824317273391 0.25748606154369 0.06411521737023 78.960 44 Se 0.25020127791757 0.08852665253806 0.58437957680128 78.960 45 Se 0.12359771386160 0.45190060777578 0.34565551833489 78.960 46 Se 0.62141260126529 0.73894170374890 0.58809802171732 78.960 47 Se 0.42063488681089 0.98972248732387 0.17224990730318 78.960 48 Se 0.12359771386160 0.04809939222422 0.84565551833489 78.960 49 Se 0.57824317273391 0.24251393845631 0.56411521737023 78.960 50 Se 0.93079673360001 0.71506007680273 0.40256978410163 78.960 51 Se 0.42063488681089 0.51027751267613 0.67224990730318 78.960 52 Se 0.62141260126529 0.76105829625110 0.08809802171732 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.923146010634479 0.000000000000000 0.000000000000000 b 0.000000000000000 13.690174659999998 0.000000000000000 c -0.027667052105361 0.000000000000000 12.132036747631719 Atomic positions (fractional): 1 Ba 0.07757950517581 0.25521715700198 0.84933380500594 137.327 > 1 2 Ba 0.07757950517581 0.75521715700198 0.84933380500594 137.327 > 1 3 Ba 0.92242049482419 0.00521715700198 0.65066619499406 137.327 > 3 4 Ba 0.92242049482419 0.50521715700198 0.65066619499406 137.327 > 3 5 Ba 0.57681653972824 0.49164133685978 0.32765029899440 137.327 > 5 6 Ba 0.57681653972824 0.99164133685978 0.32765029899440 137.327 > 5 7 Ba 0.07757950517581 0.49478284299802 0.34933380500594 137.327 > 7 8 Ba 0.07757950517581 0.99478284299802 0.34933380500594 137.327 > 7 9 Ba 0.74519056563581 0.21552751549944 0.47276427570379 137.327 > 9 10 Ba 0.74519056563581 0.71552751549944 0.47276427570379 137.327 > 9 11 Ba 0.92242049482419 0.24478284299802 0.15066619499406 137.327 > 11 12 Ba 0.92242049482419 0.74478284299802 0.15066619499406 137.327 > 11 13 Ba 0.25480943436419 0.28447248450056 0.52723572429621 137.327 > 13 14 Ba 0.25480943436419 0.78447248450056 0.52723572429621 137.327 > 13 15 Ba 0.57681653972824 0.25835866314022 0.82765029899440 137.327 > 15 16 Ba 0.57681653972824 0.75835866314022 0.82765029899440 137.327 > 15 17 Ba 0.42318346027176 0.00835866314022 0.67234970100560 137.327 > 17 18 Ba 0.42318346027176 0.50835866314022 0.67234970100560 137.327 > 17 19 Ba 0.42318346027176 0.24164133685978 0.17234970100560 137.327 > 19 20 Ba 0.42318346027176 0.74164133685978 0.17234970100560 137.327 > 19 21 Ba 0.74519056563581 0.03447248450056 0.97276427570379 137.327 > 21 22 Ba 0.74519056563581 0.53447248450056 0.97276427570379 137.327 > 21 23 Ba 0.25480943436419 0.46552751549944 0.02723572429621 137.327 > 23 24 Ba 0.25480943436419 0.96552751549944 0.02723572429621 137.327 > 23 25 P 0.63838119592472 0.01330145455063 0.66741026083490 30.974 > 25 26 P 0.63838119592472 0.51330145455063 0.66741026083490 30.974 > 25 27 P 0.86016447895326 0.27292407505605 0.83569236403353 30.974 > 27 28 P 0.86016447895326 0.77292407505605 0.83569236403353 30.974 > 27 29 P 0.13983552104674 0.22707592494395 0.16430763596647 30.974 > 29 30 P 0.13983552104674 0.72707592494395 0.16430763596647 30.974 > 29 31 P 0.36161880407528 0.48669854544937 0.33258973916510 30.974 > 31 32 P 0.36161880407528 0.98669854544937 0.33258973916510 30.974 > 31 33 P 0.36161880407528 0.26330145455063 0.83258973916510 30.974 > 33 34 P 0.36161880407528 0.76330145455063 0.83258973916510 30.974 > 33 35 P 0.86016447895326 0.47707592494395 0.33569236403353 30.974 > 35 36 P 0.86016447895326 0.97707592494395 0.33569236403353 30.974 > 35 37 P 0.13983552104674 0.02292407505605 0.66430763596647 30.974 > 37 38 P 0.13983552104674 0.52292407505605 0.66430763596647 30.974 > 37 39 P 0.63838119592472 0.23669854544937 0.16741026083490 30.974 > 39 40 P 0.63838119592472 0.73669854544937 0.16741026083490 30.974 > 39 41 Se 0.90839347788215 0.11745721727128 0.39532910885433 78.960 > 41 42 Se 0.90839347788215 0.61745721727128 0.39532910885433 78.960 > 41 43 Se 0.09160652211785 0.36745721727128 0.10467089114567 78.960 > 43 44 Se 0.09160652211785 0.86745721727128 0.10467089114567 78.960 > 43 45 Se 0.25072569405493 0.32742133940854 0.79799667645996 78.960 > 45 46 Se 0.25072569405493 0.82742133940854 0.79799667645996 78.960 > 45 47 Se 0.57936511318911 0.24486124366193 0.32775009269682 78.960 > 47 48 Se 0.57936511318911 0.74486124366193 0.32775009269682 78.960 > 47 49 Se 0.93079673360001 0.39246996159863 0.90256978410163 78.960 > 49 50 Se 0.93079673360001 0.89246996159863 0.90256978410163 78.960 > 49 51 Se 0.37858739873471 0.13052914812555 0.41190197828268 78.960 > 51 52 Se 0.37858739873471 0.63052914812555 0.41190197828268 78.960 > 51 53 Se 0.57936511318911 0.00513875633807 0.82775009269682 78.960 > 53 54 Se 0.57936511318911 0.50513875633807 0.82775009269682 78.960 > 53 55 Se 0.42175682726609 0.37125696922816 0.93588478262977 78.960 > 55 56 Se 0.42175682726609 0.87125696922816 0.93588478262977 78.960 > 55 57 Se 0.06920326639999 0.10753003840137 0.09743021589837 78.960 > 57 58 Se 0.06920326639999 0.60753003840137 0.09743021589837 78.960 > 57 59 Se 0.74927430594506 0.17257866059146 0.20200332354004 78.960 > 59 60 Se 0.74927430594506 0.67257866059146 0.20200332354004 78.960 > 59 61 Se 0.09160652211785 0.38254278272872 0.60467089114567 78.960 > 61 62 Se 0.09160652211785 0.88254278272872 0.60467089114567 78.960 > 61 63 Se 0.25020127791757 0.20573667373097 0.08437957680128 78.960 > 63 64 Se 0.25020127791757 0.70573667373097 0.08437957680128 78.960 > 63 65 Se 0.74927430594506 0.07742133940854 0.70200332354004 78.960 > 65 66 Se 0.74927430594506 0.57742133940854 0.70200332354004 78.960 > 65 67 Se 0.87640228613839 0.47595030388789 0.15434448166511 78.960 > 67 68 Se 0.87640228613839 0.97595030388789 0.15434448166511 78.960 > 67 69 Se 0.37858739873471 0.11947085187445 0.91190197828268 78.960 > 69 70 Se 0.37858739873471 0.61947085187445 0.91190197828268 78.960 > 69 71 Se 0.74979872208243 0.45573667373097 0.41562042319872 78.960 > 71 72 Se 0.74979872208243 0.95573667373097 0.41562042319872 78.960 > 71 73 Se 0.42175682726609 0.37874303077184 0.43588478262977 78.960 > 73 74 Se 0.42175682726609 0.87874303077184 0.43588478262977 78.960 > 73 75 Se 0.74979872208243 0.29426332626903 0.91562042319872 78.960 > 75 76 Se 0.74979872208243 0.79426332626903 0.91562042319872 78.960 > 75 77 Se 0.25072569405493 0.42257866059146 0.29799667645996 78.960 > 77 78 Se 0.25072569405493 0.92257866059146 0.29799667645996 78.960 > 77 79 Se 0.06920326639999 0.14246996159863 0.59743021589837 78.960 > 79 80 Se 0.06920326639999 0.64246996159863 0.59743021589837 78.960 > 79 81 Se 0.90839347788215 0.13254278272872 0.89532910885433 78.960 > 81 82 Se 0.90839347788215 0.63254278272872 0.89532910885433 78.960 > 81 83 Se 0.87640228613839 0.27404969611211 0.65434448166511 78.960 > 83 84 Se 0.87640228613839 0.77404969611211 0.65434448166511 78.960 > 83 85 Se 0.57824317273391 0.12874303077184 0.06411521737023 78.960 > 85 86 Se 0.57824317273391 0.62874303077184 0.06411521737023 78.960 > 85 87 Se 0.25020127791757 0.04426332626903 0.58437957680128 78.960 > 87 88 Se 0.25020127791757 0.54426332626903 0.58437957680128 78.960 > 87 89 Se 0.12359771386160 0.22595030388789 0.34565551833489 78.960 > 89 90 Se 0.12359771386160 0.72595030388789 0.34565551833489 78.960 > 89 91 Se 0.62141260126529 0.36947085187445 0.58809802171732 78.960 > 91 92 Se 0.62141260126529 0.86947085187445 0.58809802171732 78.960 > 91 93 Se 0.42063488681089 0.49486124366193 0.17224990730318 78.960 > 93 94 Se 0.42063488681089 0.99486124366193 0.17224990730318 78.960 > 93 95 Se 0.12359771386160 0.02404969611211 0.84565551833489 78.960 > 95 96 Se 0.12359771386160 0.52404969611211 0.84565551833489 78.960 > 95 97 Se 0.57824317273391 0.12125696922816 0.56411521737023 78.960 > 97 98 Se 0.57824317273391 0.62125696922816 0.56411521737023 78.960 > 97 99 Se 0.93079673360001 0.35753003840137 0.40256978410163 78.960 > 99 100 Se 0.93079673360001 0.85753003840137 0.40256978410163 78.960 > 99 101 Se 0.42063488681089 0.25513875633807 0.67224990730318 78.960 > 101 102 Se 0.42063488681089 0.75513875633807 0.67224990730318 78.960 > 101 103 Se 0.62141260126529 0.38052914812555 0.08809802171732 78.960 > 103 104 Se 0.62141260126529 0.88052914812555 0.08809802171732 78.960 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7714700 0.0000000 -0.3170872 0.0000000 7.7318275 0.0000000 -0.3171038 0.0000000 7.5299091 -------------------------- Born effective charges -------------------------- 1 Ba 3.1211262 -0.0529548 -0.1784982 -0.1347468 2.8458230 -0.0634597 -0.0668176 0.1062401 2.8724987 2 Ba 3.1211262 0.0529548 -0.1784982 0.1347468 2.8458230 0.0634597 -0.0668176 -0.1062401 2.8724987 3 Ba 3.0738430 -0.0251614 0.1613042 0.1354367 2.8571094 0.3383769 -0.0642869 0.1529129 2.8678740 4 Ba 3.1211262 0.0529548 -0.1784982 0.1347468 2.8458230 0.0634597 -0.0668176 -0.1062401 2.8724987 5 Ba 2.3448782 0.0749266 0.0070366 -0.2215417 3.0097823 -0.0585626 0.1338514 0.0025540 2.9449264 6 Ba 3.1211262 -0.0529548 -0.1784982 -0.1347468 2.8458230 -0.0634597 -0.0668176 0.1062401 2.8724987 7 Ba 2.3448782 0.0749266 0.0070366 -0.2215417 3.0097823 -0.0585626 0.1338514 0.0025540 2.9449264 8 Ba 3.0738430 0.0251614 0.1613042 -0.1354367 2.8571094 -0.3383769 -0.0642869 -0.1529129 2.8678740 9 Ba 3.0738430 -0.0251614 0.1613042 0.1354367 2.8571094 0.3383769 -0.0642869 0.1529129 2.8678740 10 Ba 3.0738430 0.0251614 0.1613042 -0.1354367 2.8571094 -0.3383769 -0.0642869 -0.1529129 2.8678740 11 Ba 2.3448782 -0.0749266 0.0070366 0.2215417 3.0097823 0.0585626 0.1338514 -0.0025540 2.9449264 12 Ba 2.3448782 -0.0749266 0.0070366 0.2215417 3.0097823 0.0585626 0.1338514 -0.0025540 2.9449264 13 P 2.0993765 0.0961425 0.0620688 -0.0101346 2.2665652 -0.1867382 0.1636966 0.3004647 2.4732268 14 P 2.0753032 0.1285932 -0.3283443 0.3977610 2.2702705 0.4605101 0.0460400 0.3344128 2.2705147 15 P 2.0753032 0.1285932 -0.3283443 0.3977610 2.2702705 0.4605101 0.0460400 0.3344128 2.2705147 16 P 2.0993765 0.0961425 0.0620688 -0.0101346 2.2665652 -0.1867382 0.1636966 0.3004647 2.4732268 17 P 2.0993765 -0.0961425 0.0620688 0.0101346 2.2665652 0.1867382 0.1636966 -0.3004647 2.4732268 18 P 2.0753032 -0.1285932 -0.3283443 -0.3977610 2.2702705 -0.4605101 0.0460400 -0.3344128 2.2705147 19 P 2.0753032 -0.1285932 -0.3283443 -0.3977610 2.2702705 -0.4605101 0.0460400 -0.3344128 2.2705147 20 P 2.0993765 -0.0961425 0.0620688 0.0101346 2.2665652 0.1867382 0.1636966 -0.3004647 2.4732268 21 Se -1.7500875 -0.0375158 -0.0341837 -0.2076955 -1.6585582 -0.2441628 -0.0081913 -0.0756258 -1.7178081 22 Se -1.7500875 0.0375158 -0.0341837 0.2076955 -1.6585582 0.2441628 -0.0081913 0.0756258 -1.7178081 23 Se -2.0684766 0.0438745 -0.0320656 0.2317068 -0.9003203 -0.0166739 -0.1648862 -0.0935810 -1.5139662 24 Se -1.4041517 -0.0719867 0.2847850 -0.0490165 -1.3978782 -0.2356282 0.3557849 -0.1094749 -2.2676665 25 Se -1.3682995 -0.1430860 -0.0641218 -0.6135847 -2.4205511 -0.5719918 -0.0921604 -0.4171015 -1.7006428 26 Se -1.3771044 -0.1960630 0.3075954 0.1070969 -1.7890743 -0.2910013 0.3411297 -0.3765090 -1.8709631 27 Se -1.4041517 0.0719867 0.2847850 0.0490165 -1.3978782 0.2356282 0.3557849 0.1094749 -2.2676665 28 Se -1.5070490 -0.2042596 -0.1191383 -0.3269498 -1.9928828 -0.3357454 -0.2735399 -0.2191883 -1.5157354 29 Se -1.3682995 -0.1430860 -0.0641218 -0.6135847 -2.4205511 -0.5719918 -0.0921604 -0.4171015 -1.7006428 30 Se -2.0684766 0.0438745 -0.0320656 0.2317068 -0.9003203 -0.0166739 -0.1648862 -0.0935810 -1.5139662 31 Se -1.7500875 -0.0375158 -0.0341837 -0.2076955 -1.6585582 -0.2441628 -0.0081913 -0.0756258 -1.7178081 32 Se -1.9156944 -0.2340834 -0.1132795 0.0157307 -1.5614564 0.0579973 -0.0515323 0.0884333 -0.9030021 33 Se -2.0684766 -0.0438745 -0.0320656 -0.2317068 -0.9003203 0.0166739 -0.1648862 0.0935810 -1.5139662 34 Se -1.3236641 0.3398851 0.0468413 0.0867696 -1.5288291 0.3587428 -0.3190881 0.3495517 -1.9392563 35 Se -1.3771044 0.1960630 0.3075954 -0.1070969 -1.7890743 0.2910013 0.3411297 0.3765090 -1.8709631 36 Se -1.9156944 0.2340834 -0.1132795 -0.0157307 -1.5614564 -0.0579973 -0.0515323 -0.0884333 -0.9030021 37 Se -1.5070490 0.2042596 -0.1191383 0.3269498 -1.9928828 0.3357454 -0.2735399 0.2191883 -1.5157354 38 Se -1.9156944 -0.2340834 -0.1132795 0.0157307 -1.5614564 0.0579973 -0.0515323 0.0884333 -0.9030021 39 Se -2.0684766 -0.0438745 -0.0320656 -0.2317068 -0.9003203 0.0166739 -0.1648862 0.0935810 -1.5139662 40 Se -1.3682995 0.1430860 -0.0641218 0.6135847 -2.4205511 0.5719918 -0.0921604 0.4171015 -1.7006428 41 Se -1.7500875 0.0375158 -0.0341837 0.2076955 -1.6585582 0.2441628 -0.0081913 0.0756258 -1.7178081 42 Se -1.3236641 -0.3398851 0.0468413 -0.0867696 -1.5288291 -0.3587428 -0.3190881 -0.3495517 -1.9392563 43 Se -1.5070490 -0.2042596 -0.1191383 -0.3269498 -1.9928828 -0.3357454 -0.2735399 -0.2191883 -1.5157354 44 Se -1.9156944 0.2340834 -0.1132795 -0.0157307 -1.5614564 -0.0579973 -0.0515323 -0.0884333 -0.9030021 45 Se -1.3236641 -0.3398851 0.0468413 -0.0867696 -1.5288291 -0.3587428 -0.3190881 -0.3495517 -1.9392563 46 Se -1.3771044 -0.1960630 0.3075954 0.1070969 -1.7890743 -0.2910013 0.3411297 -0.3765090 -1.8709631 47 Se -1.4041517 0.0719867 0.2847850 0.0490165 -1.3978782 0.2356282 0.3557849 0.1094749 -2.2676665 48 Se -1.3236641 0.3398851 0.0468413 0.0867696 -1.5288291 0.3587428 -0.3190881 0.3495517 -1.9392563 49 Se -1.5070490 0.2042596 -0.1191383 0.3269498 -1.9928828 0.3357454 -0.2735399 0.2191883 -1.5157354 50 Se -1.3682995 0.1430860 -0.0641218 0.6135847 -2.4205511 0.5719918 -0.0921604 0.4171015 -1.7006428 51 Se -1.4041517 -0.0719867 0.2847850 -0.0490165 -1.3978782 -0.2356282 0.3557849 -0.1094749 -2.2676665 52 Se -1.3771044 0.1960630 0.3075954 -0.1070969 -1.7890743 0.2910013 0.3411297 0.3765090 -1.8709631 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 27, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 63, 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[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:28:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:28:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.923146010634479 0.000000000000000 0.000000000000000 b 0.000000000000000 6.845087329999999 0.000000000000000 c -0.027667052105361 0.000000000000000 12.132036747631719 Atomic positions (fractional): 1 Ba 0.07757950517581 0.51043431400396 0.84933380500594 137.327 2 Ba 0.92242049482419 0.01043431400397 0.65066619499406 137.327 3 Ba 0.57681653972824 0.98328267371956 0.32765029899440 137.327 4 Ba 0.07757950517581 0.98956568599604 0.34933380500594 137.327 5 Ba 0.74519056563581 0.43105503099888 0.47276427570379 137.327 6 Ba 0.92242049482419 0.48956568599604 0.15066619499406 137.327 7 Ba 0.25480943436419 0.56894496900112 0.52723572429621 137.327 8 Ba 0.57681653972824 0.51671732628044 0.82765029899440 137.327 9 Ba 0.42318346027176 0.01671732628044 0.67234970100560 137.327 10 Ba 0.42318346027176 0.48328267371956 0.17234970100560 137.327 11 Ba 0.74519056563581 0.06894496900112 0.97276427570379 137.327 12 Ba 0.25480943436419 0.93105503099888 0.02723572429621 137.327 13 P 0.63838119592472 0.02660290910125 0.66741026083490 30.974 14 P 0.86016447895326 0.54584815011210 0.83569236403353 30.974 15 P 0.13983552104674 0.45415184988790 0.16430763596647 30.974 16 P 0.36161880407528 0.97339709089875 0.33258973916510 30.974 17 P 0.36161880407528 0.52660290910125 0.83258973916510 30.974 18 P 0.86016447895326 0.95415184988790 0.33569236403353 30.974 19 P 0.13983552104674 0.04584815011210 0.66430763596647 30.974 20 P 0.63838119592472 0.47339709089875 0.16741026083490 30.974 21 Se 0.90839347788215 0.23491443454256 0.39532910885433 78.960 22 Se 0.09160652211785 0.73491443454256 0.10467089114567 78.960 23 Se 0.25072569405493 0.65484267881708 0.79799667645996 78.960 24 Se 0.57936511318911 0.48972248732387 0.32775009269682 78.960 25 Se 0.93079673360001 0.78493992319727 0.90256978410163 78.960 26 Se 0.37858739873471 0.26105829625110 0.41190197828268 78.960 27 Se 0.57936511318911 0.01027751267613 0.82775009269682 78.960 28 Se 0.42175682726609 0.74251393845631 0.93588478262977 78.960 29 Se 0.06920326639999 0.21506007680273 0.09743021589837 78.960 30 Se 0.74927430594506 0.34515732118292 0.20200332354004 78.960 31 Se 0.09160652211785 0.76508556545744 0.60467089114567 78.960 32 Se 0.25020127791757 0.41147334746195 0.08437957680128 78.960 33 Se 0.74927430594506 0.15484267881708 0.70200332354004 78.960 34 Se 0.87640228613839 0.95190060777578 0.15434448166511 78.960 35 Se 0.37858739873471 0.23894170374890 0.91190197828268 78.960 36 Se 0.74979872208243 0.91147334746194 0.41562042319872 78.960 37 Se 0.42175682726609 0.75748606154369 0.43588478262977 78.960 38 Se 0.74979872208243 0.58852665253806 0.91562042319872 78.960 39 Se 0.25072569405493 0.84515732118292 0.29799667645996 78.960 40 Se 0.06920326639999 0.28493992319727 0.59743021589837 78.960 41 Se 0.90839347788215 0.26508556545744 0.89532910885433 78.960 42 Se 0.87640228613839 0.54809939222422 0.65434448166511 78.960 43 Se 0.57824317273391 0.25748606154369 0.06411521737023 78.960 44 Se 0.25020127791757 0.08852665253806 0.58437957680128 78.960 45 Se 0.12359771386160 0.45190060777578 0.34565551833489 78.960 46 Se 0.62141260126529 0.73894170374890 0.58809802171732 78.960 47 Se 0.42063488681089 0.98972248732387 0.17224990730318 78.960 48 Se 0.12359771386160 0.04809939222422 0.84565551833489 78.960 49 Se 0.57824317273391 0.24251393845631 0.56411521737023 78.960 50 Se 0.93079673360001 0.71506007680273 0.40256978410163 78.960 51 Se 0.42063488681089 0.51027751267613 0.67224990730318 78.960 52 Se 0.62141260126529 0.76105829625110 0.08809802171732 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.923146010634479 0.000000000000000 0.000000000000000 b 0.000000000000000 13.690174659999998 0.000000000000000 c -0.027667052105361 0.000000000000000 12.132036747631719 Atomic positions (fractional): 1 Ba 0.07757950517581 0.25521715700198 0.84933380500594 137.327 > 1 2 Ba 0.07757950517581 0.75521715700198 0.84933380500594 137.327 > 1 3 Ba 0.92242049482419 0.00521715700198 0.65066619499406 137.327 > 3 4 Ba 0.92242049482419 0.50521715700198 0.65066619499406 137.327 > 3 5 Ba 0.57681653972824 0.49164133685978 0.32765029899440 137.327 > 5 6 Ba 0.57681653972824 0.99164133685978 0.32765029899440 137.327 > 5 7 Ba 0.07757950517581 0.49478284299802 0.34933380500594 137.327 > 7 8 Ba 0.07757950517581 0.99478284299802 0.34933380500594 137.327 > 7 9 Ba 0.74519056563581 0.21552751549944 0.47276427570379 137.327 > 9 10 Ba 0.74519056563581 0.71552751549944 0.47276427570379 137.327 > 9 11 Ba 0.92242049482419 0.24478284299802 0.15066619499406 137.327 > 11 12 Ba 0.92242049482419 0.74478284299802 0.15066619499406 137.327 > 11 13 Ba 0.25480943436419 0.28447248450056 0.52723572429621 137.327 > 13 14 Ba 0.25480943436419 0.78447248450056 0.52723572429621 137.327 > 13 15 Ba 0.57681653972824 0.25835866314022 0.82765029899440 137.327 > 15 16 Ba 0.57681653972824 0.75835866314022 0.82765029899440 137.327 > 15 17 Ba 0.42318346027176 0.00835866314022 0.67234970100560 137.327 > 17 18 Ba 0.42318346027176 0.50835866314022 0.67234970100560 137.327 > 17 19 Ba 0.42318346027176 0.24164133685978 0.17234970100560 137.327 > 19 20 Ba 0.42318346027176 0.74164133685978 0.17234970100560 137.327 > 19 21 Ba 0.74519056563581 0.03447248450056 0.97276427570379 137.327 > 21 22 Ba 0.74519056563581 0.53447248450056 0.97276427570379 137.327 > 21 23 Ba 0.25480943436419 0.46552751549944 0.02723572429621 137.327 > 23 24 Ba 0.25480943436419 0.96552751549944 0.02723572429621 137.327 > 23 25 P 0.63838119592472 0.01330145455063 0.66741026083490 30.974 > 25 26 P 0.63838119592472 0.51330145455063 0.66741026083490 30.974 > 25 27 P 0.86016447895326 0.27292407505605 0.83569236403353 30.974 > 27 28 P 0.86016447895326 0.77292407505605 0.83569236403353 30.974 > 27 29 P 0.13983552104674 0.22707592494395 0.16430763596647 30.974 > 29 30 P 0.13983552104674 0.72707592494395 0.16430763596647 30.974 > 29 31 P 0.36161880407528 0.48669854544937 0.33258973916510 30.974 > 31 32 P 0.36161880407528 0.98669854544937 0.33258973916510 30.974 > 31 33 P 0.36161880407528 0.26330145455063 0.83258973916510 30.974 > 33 34 P 0.36161880407528 0.76330145455063 0.83258973916510 30.974 > 33 35 P 0.86016447895326 0.47707592494395 0.33569236403353 30.974 > 35 36 P 0.86016447895326 0.97707592494395 0.33569236403353 30.974 > 35 37 P 0.13983552104674 0.02292407505605 0.66430763596647 30.974 > 37 38 P 0.13983552104674 0.52292407505605 0.66430763596647 30.974 > 37 39 P 0.63838119592472 0.23669854544937 0.16741026083490 30.974 > 39 40 P 0.63838119592472 0.73669854544937 0.16741026083490 30.974 > 39 41 Se 0.90839347788215 0.11745721727128 0.39532910885433 78.960 > 41 42 Se 0.90839347788215 0.61745721727128 0.39532910885433 78.960 > 41 43 Se 0.09160652211785 0.36745721727128 0.10467089114567 78.960 > 43 44 Se 0.09160652211785 0.86745721727128 0.10467089114567 78.960 > 43 45 Se 0.25072569405493 0.32742133940854 0.79799667645996 78.960 > 45 46 Se 0.25072569405493 0.82742133940854 0.79799667645996 78.960 > 45 47 Se 0.57936511318911 0.24486124366193 0.32775009269682 78.960 > 47 48 Se 0.57936511318911 0.74486124366193 0.32775009269682 78.960 > 47 49 Se 0.93079673360001 0.39246996159863 0.90256978410163 78.960 > 49 50 Se 0.93079673360001 0.89246996159863 0.90256978410163 78.960 > 49 51 Se 0.37858739873471 0.13052914812555 0.41190197828268 78.960 > 51 52 Se 0.37858739873471 0.63052914812555 0.41190197828268 78.960 > 51 53 Se 0.57936511318911 0.00513875633807 0.82775009269682 78.960 > 53 54 Se 0.57936511318911 0.50513875633807 0.82775009269682 78.960 > 53 55 Se 0.42175682726609 0.37125696922816 0.93588478262977 78.960 > 55 56 Se 0.42175682726609 0.87125696922816 0.93588478262977 78.960 > 55 57 Se 0.06920326639999 0.10753003840137 0.09743021589837 78.960 > 57 58 Se 0.06920326639999 0.60753003840137 0.09743021589837 78.960 > 57 59 Se 0.74927430594506 0.17257866059146 0.20200332354004 78.960 > 59 60 Se 0.74927430594506 0.67257866059146 0.20200332354004 78.960 > 59 61 Se 0.09160652211785 0.38254278272872 0.60467089114567 78.960 > 61 62 Se 0.09160652211785 0.88254278272872 0.60467089114567 78.960 > 61 63 Se 0.25020127791757 0.20573667373097 0.08437957680128 78.960 > 63 64 Se 0.25020127791757 0.70573667373097 0.08437957680128 78.960 > 63 65 Se 0.74927430594506 0.07742133940854 0.70200332354004 78.960 > 65 66 Se 0.74927430594506 0.57742133940854 0.70200332354004 78.960 > 65 67 Se 0.87640228613839 0.47595030388789 0.15434448166511 78.960 > 67 68 Se 0.87640228613839 0.97595030388789 0.15434448166511 78.960 > 67 69 Se 0.37858739873471 0.11947085187445 0.91190197828268 78.960 > 69 70 Se 0.37858739873471 0.61947085187445 0.91190197828268 78.960 > 69 71 Se 0.74979872208243 0.45573667373097 0.41562042319872 78.960 > 71 72 Se 0.74979872208243 0.95573667373097 0.41562042319872 78.960 > 71 73 Se 0.42175682726609 0.37874303077184 0.43588478262977 78.960 > 73 74 Se 0.42175682726609 0.87874303077184 0.43588478262977 78.960 > 73 75 Se 0.74979872208243 0.29426332626903 0.91562042319872 78.960 > 75 76 Se 0.74979872208243 0.79426332626903 0.91562042319872 78.960 > 75 77 Se 0.25072569405493 0.42257866059146 0.29799667645996 78.960 > 77 78 Se 0.25072569405493 0.92257866059146 0.29799667645996 78.960 > 77 79 Se 0.06920326639999 0.14246996159863 0.59743021589837 78.960 > 79 80 Se 0.06920326639999 0.64246996159863 0.59743021589837 78.960 > 79 81 Se 0.90839347788215 0.13254278272872 0.89532910885433 78.960 > 81 82 Se 0.90839347788215 0.63254278272872 0.89532910885433 78.960 > 81 83 Se 0.87640228613839 0.27404969611211 0.65434448166511 78.960 > 83 84 Se 0.87640228613839 0.77404969611211 0.65434448166511 78.960 > 83 85 Se 0.57824317273391 0.12874303077184 0.06411521737023 78.960 > 85 86 Se 0.57824317273391 0.62874303077184 0.06411521737023 78.960 > 85 87 Se 0.25020127791757 0.04426332626903 0.58437957680128 78.960 > 87 88 Se 0.25020127791757 0.54426332626903 0.58437957680128 78.960 > 87 89 Se 0.12359771386160 0.22595030388789 0.34565551833489 78.960 > 89 90 Se 0.12359771386160 0.72595030388789 0.34565551833489 78.960 > 89 91 Se 0.62141260126529 0.36947085187445 0.58809802171732 78.960 > 91 92 Se 0.62141260126529 0.86947085187445 0.58809802171732 78.960 > 91 93 Se 0.42063488681089 0.49486124366193 0.17224990730318 78.960 > 93 94 Se 0.42063488681089 0.99486124366193 0.17224990730318 78.960 > 93 95 Se 0.12359771386160 0.02404969611211 0.84565551833489 78.960 > 95 96 Se 0.12359771386160 0.52404969611211 0.84565551833489 78.960 > 95 97 Se 0.57824317273391 0.12125696922816 0.56411521737023 78.960 > 97 98 Se 0.57824317273391 0.62125696922816 0.56411521737023 78.960 > 97 99 Se 0.93079673360001 0.35753003840137 0.40256978410163 78.960 > 99 100 Se 0.93079673360001 0.85753003840137 0.40256978410163 78.960 > 99 101 Se 0.42063488681089 0.25513875633807 0.67224990730318 78.960 > 101 102 Se 0.42063488681089 0.75513875633807 0.67224990730318 78.960 > 101 103 Se 0.62141260126529 0.38052914812555 0.08809802171732 78.960 > 103 104 Se 0.62141260126529 0.88052914812555 0.08809802171732 78.960 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7714700 0.0000000 -0.3170872 0.0000000 7.7318275 0.0000000 -0.3171038 0.0000000 7.5299091 -------------------------- Born effective charges -------------------------- 1 Ba 3.1211262 -0.0529548 -0.1784982 -0.1347468 2.8458230 -0.0634597 -0.0668176 0.1062401 2.8724987 2 Ba 3.1211262 0.0529548 -0.1784982 0.1347468 2.8458230 0.0634597 -0.0668176 -0.1062401 2.8724987 3 Ba 3.0738430 -0.0251614 0.1613042 0.1354367 2.8571094 0.3383769 -0.0642869 0.1529129 2.8678740 4 Ba 3.1211262 0.0529548 -0.1784982 0.1347468 2.8458230 0.0634597 -0.0668176 -0.1062401 2.8724987 5 Ba 2.3448782 0.0749266 0.0070366 -0.2215417 3.0097823 -0.0585626 0.1338514 0.0025540 2.9449264 6 Ba 3.1211262 -0.0529548 -0.1784982 -0.1347468 2.8458230 -0.0634597 -0.0668176 0.1062401 2.8724987 7 Ba 2.3448782 0.0749266 0.0070366 -0.2215417 3.0097823 -0.0585626 0.1338514 0.0025540 2.9449264 8 Ba 3.0738430 0.0251614 0.1613042 -0.1354367 2.8571094 -0.3383769 -0.0642869 -0.1529129 2.8678740 9 Ba 3.0738430 -0.0251614 0.1613042 0.1354367 2.8571094 0.3383769 -0.0642869 0.1529129 2.8678740 10 Ba 3.0738430 0.0251614 0.1613042 -0.1354367 2.8571094 -0.3383769 -0.0642869 -0.1529129 2.8678740 11 Ba 2.3448782 -0.0749266 0.0070366 0.2215417 3.0097823 0.0585626 0.1338514 -0.0025540 2.9449264 12 Ba 2.3448782 -0.0749266 0.0070366 0.2215417 3.0097823 0.0585626 0.1338514 -0.0025540 2.9449264 13 P 2.0993765 0.0961425 0.0620688 -0.0101346 2.2665652 -0.1867382 0.1636966 0.3004647 2.4732268 14 P 2.0753032 0.1285932 -0.3283443 0.3977610 2.2702705 0.4605101 0.0460400 0.3344128 2.2705147 15 P 2.0753032 0.1285932 -0.3283443 0.3977610 2.2702705 0.4605101 0.0460400 0.3344128 2.2705147 16 P 2.0993765 0.0961425 0.0620688 -0.0101346 2.2665652 -0.1867382 0.1636966 0.3004647 2.4732268 17 P 2.0993765 -0.0961425 0.0620688 0.0101346 2.2665652 0.1867382 0.1636966 -0.3004647 2.4732268 18 P 2.0753032 -0.1285932 -0.3283443 -0.3977610 2.2702705 -0.4605101 0.0460400 -0.3344128 2.2705147 19 P 2.0753032 -0.1285932 -0.3283443 -0.3977610 2.2702705 -0.4605101 0.0460400 -0.3344128 2.2705147 20 P 2.0993765 -0.0961425 0.0620688 0.0101346 2.2665652 0.1867382 0.1636966 -0.3004647 2.4732268 21 Se -1.7500875 -0.0375158 -0.0341837 -0.2076955 -1.6585582 -0.2441628 -0.0081913 -0.0756258 -1.7178081 22 Se -1.7500875 0.0375158 -0.0341837 0.2076955 -1.6585582 0.2441628 -0.0081913 0.0756258 -1.7178081 23 Se -2.0684766 0.0438745 -0.0320656 0.2317068 -0.9003203 -0.0166739 -0.1648862 -0.0935810 -1.5139662 24 Se -1.4041517 -0.0719867 0.2847850 -0.0490165 -1.3978782 -0.2356282 0.3557849 -0.1094749 -2.2676665 25 Se -1.3682995 -0.1430860 -0.0641218 -0.6135847 -2.4205511 -0.5719918 -0.0921604 -0.4171015 -1.7006428 26 Se -1.3771044 -0.1960630 0.3075954 0.1070969 -1.7890743 -0.2910013 0.3411297 -0.3765090 -1.8709631 27 Se -1.4041517 0.0719867 0.2847850 0.0490165 -1.3978782 0.2356282 0.3557849 0.1094749 -2.2676665 28 Se -1.5070490 -0.2042596 -0.1191383 -0.3269498 -1.9928828 -0.3357454 -0.2735399 -0.2191883 -1.5157354 29 Se -1.3682995 -0.1430860 -0.0641218 -0.6135847 -2.4205511 -0.5719918 -0.0921604 -0.4171015 -1.7006428 30 Se -2.0684766 0.0438745 -0.0320656 0.2317068 -0.9003203 -0.0166739 -0.1648862 -0.0935810 -1.5139662 31 Se -1.7500875 -0.0375158 -0.0341837 -0.2076955 -1.6585582 -0.2441628 -0.0081913 -0.0756258 -1.7178081 32 Se -1.9156944 -0.2340834 -0.1132795 0.0157307 -1.5614564 0.0579973 -0.0515323 0.0884333 -0.9030021 33 Se -2.0684766 -0.0438745 -0.0320656 -0.2317068 -0.9003203 0.0166739 -0.1648862 0.0935810 -1.5139662 34 Se -1.3236641 0.3398851 0.0468413 0.0867696 -1.5288291 0.3587428 -0.3190881 0.3495517 -1.9392563 35 Se -1.3771044 0.1960630 0.3075954 -0.1070969 -1.7890743 0.2910013 0.3411297 0.3765090 -1.8709631 36 Se -1.9156944 0.2340834 -0.1132795 -0.0157307 -1.5614564 -0.0579973 -0.0515323 -0.0884333 -0.9030021 37 Se -1.5070490 0.2042596 -0.1191383 0.3269498 -1.9928828 0.3357454 -0.2735399 0.2191883 -1.5157354 38 Se -1.9156944 -0.2340834 -0.1132795 0.0157307 -1.5614564 0.0579973 -0.0515323 0.0884333 -0.9030021 39 Se -2.0684766 -0.0438745 -0.0320656 -0.2317068 -0.9003203 0.0166739 -0.1648862 0.0935810 -1.5139662 40 Se -1.3682995 0.1430860 -0.0641218 0.6135847 -2.4205511 0.5719918 -0.0921604 0.4171015 -1.7006428 41 Se -1.7500875 0.0375158 -0.0341837 0.2076955 -1.6585582 0.2441628 -0.0081913 0.0756258 -1.7178081 42 Se -1.3236641 -0.3398851 0.0468413 -0.0867696 -1.5288291 -0.3587428 -0.3190881 -0.3495517 -1.9392563 43 Se -1.5070490 -0.2042596 -0.1191383 -0.3269498 -1.9928828 -0.3357454 -0.2735399 -0.2191883 -1.5157354 44 Se -1.9156944 0.2340834 -0.1132795 -0.0157307 -1.5614564 -0.0579973 -0.0515323 -0.0884333 -0.9030021 45 Se -1.3236641 -0.3398851 0.0468413 -0.0867696 -1.5288291 -0.3587428 -0.3190881 -0.3495517 -1.9392563 46 Se -1.3771044 -0.1960630 0.3075954 0.1070969 -1.7890743 -0.2910013 0.3411297 -0.3765090 -1.8709631 47 Se -1.4041517 0.0719867 0.2847850 0.0490165 -1.3978782 0.2356282 0.3557849 0.1094749 -2.2676665 48 Se -1.3236641 0.3398851 0.0468413 0.0867696 -1.5288291 0.3587428 -0.3190881 0.3495517 -1.9392563 49 Se -1.5070490 0.2042596 -0.1191383 0.3269498 -1.9928828 0.3357454 -0.2735399 0.2191883 -1.5157354 50 Se -1.3682995 0.1430860 -0.0641218 0.6135847 -2.4205511 0.5719918 -0.0921604 0.4171015 -1.7006428 51 Se -1.4041517 -0.0719867 0.2847850 -0.0490165 -1.3978782 -0.2356282 0.3557849 -0.1094749 -2.2676665 52 Se -1.3771044 0.1960630 0.3075954 -0.1070969 -1.7890743 0.2910013 0.3411297 0.3765090 -1.8709631 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 7 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.36, Number of G-points: 297, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.388 ( 0.000 0.000 0.000) 0.000 0.551 ( 0.000 0.000 0.000) 0.000 0.607 ( 0.000 0.000 0.000) 0.000 0.683 ( 0.000 0.000 0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 0.790 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.837 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.206 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.280 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.724 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 6.618 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.735 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.789 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 12.294 ( 0.000 0.000 0.000) 0.000 12.303 ( 0.000 0.000 0.000) 0.000 12.322 ( 0.000 0.000 0.000) 0.000 12.366 ( 0.000 0.000 0.000) 0.000 12.367 ( 0.000 0.000 0.000) 0.000 12.378 ( 0.000 0.000 0.000) 0.000 12.434 ( 0.000 0.000 0.000) 0.000 12.510 ( 0.000 0.000 0.000) 0.000 12.536 ( 0.000 0.000 0.000) 0.000 12.567 ( 0.000 0.000 0.000) 0.000 12.581 ( 0.000 0.000 0.000) 0.000 12.611 ( 0.000 0.000 0.000) 0.000 12.634 ( 0.000 0.000 0.000) 0.000 12.838 ( 0.000 0.000 0.000) 0.000 12.841 ( 0.000 0.000 0.000) 0.000 12.845 ( 0.000 0.000 0.000) 0.000 12.876 ( 0.000 0.000 0.000) 0.000 12.978 ( 0.000 0.000 0.000) 0.000 12.997 ( 0.000 0.000 0.000) 0.000 13.121 ( 0.000 0.000 0.000) 0.000 13.163 ( 0.000 0.000 0.000) 0.000 13.195 ( 0.000 0.000 0.000) 0.000 13.228 ( 0.000 0.000 0.000) 0.000 13.236 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 11.912 0.000 4.294) 12.662 0.253 ( 12.513 0.000 -3.350) 12.954 0.385 ( -0.094 0.000 -4.727) 4.728 0.484 ( 7.460 0.000 -10.049) 12.515 0.526 ( -10.486 0.000 7.290) 12.771 0.566 ( 3.666 0.000 5.280) 6.428 0.710 ( 6.153 0.000 -1.304) 6.290 0.743 ( 11.510 0.000 4.577) 12.387 0.813 ( 0.115 0.000 -1.330) 1.335 0.875 ( 2.047 0.000 1.119) 2.333 0.945 ( 7.128 0.000 -0.658) 7.158 0.979 ( 0.218 0.000 0.414) 0.468 1.085 ( -5.982 0.000 -3.082) 6.730 1.124 ( -10.635 0.000 -3.598) 11.227 1.147 ( 5.060 0.000 -2.617) 5.697 1.165 ( -1.608 0.000 0.808) 1.799 1.251 ( -5.458 0.000 2.993) 6.225 1.287 ( -0.960 0.000 -0.117) 0.967 1.304 ( 2.725 0.000 3.162) 4.174 1.329 ( 0.194 0.000 4.123) 4.128 1.369 ( -3.004 0.000 1.048) 3.181 1.393 ( 1.655 0.000 2.271) 2.810 1.423 ( -3.579 0.000 -6.413) 7.344 1.426 ( 0.013 0.000 -5.527) 5.527 1.527 ( -1.483 0.000 0.528) 1.574 1.538 ( -0.137 0.000 1.968) 1.973 1.605 ( -1.351 0.000 -0.282) 1.380 1.605 ( -1.110 0.000 1.153) 1.601 1.611 ( -2.693 0.000 3.698) 4.575 1.641 ( -5.488 0.000 -0.578) 5.518 1.693 ( -0.571 0.000 -0.260) 0.627 1.753 ( 0.076 0.000 -0.418) 0.425 1.786 ( 0.804 0.000 4.400) 4.473 1.825 ( 0.633 0.000 -0.390) 0.744 1.842 ( 0.163 0.000 0.450) 0.479 1.848 ( 0.075 0.000 -1.848) 1.849 1.872 ( 1.640 0.000 -5.333) 5.580 1.879 ( -1.273 0.000 0.622) 1.416 1.929 ( -3.257 0.000 4.158) 5.282 1.931 ( 3.312 0.000 -3.658) 4.934 1.979 ( 1.476 0.000 0.973) 1.768 2.002 ( -3.789 0.000 0.860) 3.886 2.019 ( -1.809 0.000 0.795) 1.976 2.041 ( -0.533 0.000 0.247) 0.587 2.082 ( 5.481 0.000 -0.539) 5.507 2.112 ( 2.908 0.000 -1.423) 3.237 2.146 ( -0.763 0.000 2.184) 2.313 2.170 ( -2.004 0.000 0.291) 2.025 2.189 ( -1.190 0.000 0.340) 1.238 2.216 ( -0.903 0.000 -0.405) 0.990 2.250 ( 0.157 0.000 1.389) 1.398 2.274 ( 0.150 0.000 -2.013) 2.019 2.290 ( 3.078 0.000 1.834) 3.583 2.312 ( 4.404 0.000 -1.858) 4.780 2.315 ( -0.063 0.000 -0.807) 0.809 2.379 ( -1.541 0.000 0.325) 1.575 2.406 ( -0.743 0.000 -1.855) 1.999 2.412 ( -2.268 0.000 -1.244) 2.587 2.414 ( 4.830 0.000 -1.082) 4.950 2.464 ( 3.768 0.000 0.035) 3.768 2.515 ( 1.920 0.000 -1.569) 2.480 2.549 ( -0.260 0.000 -0.295) 0.393 2.560 ( 0.907 0.000 0.842) 1.237 2.600 ( -0.699 0.000 -2.004) 2.123 2.602 ( -3.137 0.000 1.102) 3.325 2.642 ( -4.876 0.000 -0.974) 4.972 2.655 ( 2.088 0.000 2.042) 2.921 2.662 ( -1.437 0.000 2.847) 3.189 2.672 ( -3.156 0.000 -0.007) 3.156 2.699 ( -1.243 0.000 2.419) 2.720 2.715 ( -0.390 0.000 -0.402) 0.560 2.765 ( -0.123 0.000 -1.105) 1.112 2.835 ( 0.457 0.000 -1.520) 1.587 2.856 ( 0.548 0.000 0.096) 0.556 2.912 ( 4.046 0.000 -1.624) 4.360 2.925 ( 1.436 0.000 1.049) 1.779 2.932 ( -1.163 0.000 0.232) 1.186 2.981 ( 1.862 0.000 0.939) 2.086 3.003 ( -0.010 0.000 -1.234) 1.234 3.030 ( -6.350 0.000 2.527) 6.834 3.053 ( 9.627 0.000 3.167) 10.135 3.128 ( -0.479 0.000 -1.091) 1.192 3.203 ( 0.377 0.000 -0.255) 0.455 3.236 ( -6.036 0.000 -2.900) 6.697 3.276 ( -0.143 0.000 1.777) 1.783 3.330 ( 5.827 0.000 -0.029) 5.828 3.367 ( 0.705 0.000 -0.260) 0.752 3.400 ( 0.046 0.000 -0.514) 0.516 3.408 ( -1.662 0.000 1.276) 2.095 3.428 ( -3.228 0.000 0.942) 3.363 3.468 ( -0.651 0.000 -4.136) 4.187 3.509 ( 0.771 0.000 2.441) 2.560 3.723 ( 0.104 0.000 0.357) 0.372 3.726 ( 0.008 0.000 -0.409) 0.410 3.735 ( 0.209 0.000 -0.242) 0.320 3.751 ( 0.226 0.000 0.025) 0.227 3.762 ( -0.475 0.000 0.146) 0.497 3.791 ( 0.024 0.000 -0.072) 0.076 3.800 ( 0.393 0.000 -0.355) 0.530 3.842 ( -0.162 0.000 0.072) 0.178 4.213 ( 0.517 0.000 -0.511) 0.727 4.232 ( -0.310 0.000 1.024) 1.070 4.249 ( -0.466 0.000 0.349) 0.582 4.256 ( 0.703 0.000 -0.677) 0.976 4.282 ( -0.847 0.000 0.496) 0.981 4.295 ( 0.326 0.000 0.442) 0.549 4.302 ( 0.126 0.000 2.773) 2.775 4.348 ( 0.680 0.000 -0.041) 0.682 4.350 ( -0.162 0.000 -0.287) 0.329 4.364 ( -0.550 0.000 -2.602) 2.660 4.544 ( 0.176 0.000 0.045) 0.182 4.550 ( -0.076 0.000 0.012) 0.077 4.558 ( 0.020 0.000 0.073) 0.076 4.599 ( -0.195 0.000 -0.104) 0.221 4.632 ( 0.150 0.000 0.114) 0.188 4.649 ( -0.100 0.000 -0.096) 0.139 4.726 ( 0.123 0.000 0.196) 0.232 4.754 ( -0.161 0.000 -0.195) 0.253 4.761 ( 0.355 0.000 0.114) 0.373 4.796 ( -0.206 0.000 -0.324) 0.384 4.818 ( 0.679 0.000 0.359) 0.768 4.834 ( -0.882 0.000 -0.332) 0.942 4.884 ( 0.722 0.000 -0.041) 0.724 4.901 ( -0.816 0.000 -0.591) 1.007 6.609 ( -0.201 0.000 -0.017) 0.201 6.618 ( -0.113 0.000 0.121) 0.165 6.639 ( 0.217 0.000 0.018) 0.217 6.642 ( 0.124 0.000 -0.008) 0.124 6.734 ( -0.033 0.000 0.013) 0.036 6.758 ( 0.048 0.000 -0.010) 0.050 6.790 ( -0.033 0.000 -0.008) 0.034 6.824 ( 0.027 0.000 0.009) 0.029 12.298 ( -0.296 0.000 -0.268) 0.400 12.322 ( 0.050 0.000 -0.017) 0.053 12.355 ( -0.260 0.000 0.656) 0.706 12.367 ( 0.012 0.000 -0.007) 0.013 12.401 ( 1.339 0.000 0.766) 1.543 12.424 ( -0.918 0.000 -1.172) 1.488 12.451 ( -0.115 0.000 5.234) 5.235 12.510 ( -0.027 0.000 0.031) 0.041 12.551 ( 0.015 0.000 -0.519) 0.519 12.568 ( 0.132 0.000 0.125) 0.182 12.580 ( -0.050 0.000 -0.059) 0.078 12.613 ( 0.084 0.000 -0.097) 0.128 12.654 ( 1.514 0.000 -0.516) 1.600 12.784 ( -2.646 0.000 0.422) 2.679 12.848 ( -0.399 0.000 -2.068) 2.106 12.858 ( 0.018 0.000 0.382) 0.382 12.888 ( 0.627 0.000 -1.099) 1.265 12.997 ( 1.185 0.000 -0.762) 1.409 13.017 ( -0.233 0.000 -3.044) 3.053 13.144 ( 1.847 0.000 0.350) 1.880 13.199 ( 0.333 0.000 -0.256) 0.420 13.213 ( -1.450 0.000 0.868) 1.689 13.228 ( -0.463 0.000 -0.859) 0.976 13.246 ( -0.297 0.000 3.064) 3.078 ======================= Grid point 3 (3/28) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 0.000 11.750 0.000) 11.750 0.347 ( 0.000 14.779 0.000) 14.779 0.474 ( 0.000 2.370 0.000) 2.370 0.544 ( 0.000 -1.205 0.000) 1.205 0.650 ( 0.000 1.114 0.000) 1.114 0.684 ( 0.000 26.831 0.000) 26.831 0.747 ( 0.000 2.642 0.000) 2.642 0.776 ( 0.000 4.137 0.000) 4.137 0.853 ( 0.000 11.579 0.000) 11.579 0.906 ( 0.000 1.495 0.000) 1.495 0.959 ( 0.000 8.562 0.000) 8.562 0.996 ( 0.000 5.116 0.000) 5.116 1.115 ( 0.000 3.847 0.000) 3.847 1.139 ( 0.000 3.740 0.000) 3.740 1.144 ( 0.000 -3.364 0.000) 3.364 1.245 ( 0.000 -2.285 0.000) 2.285 1.251 ( 0.000 5.164 0.000) 5.164 1.287 ( 0.000 -0.681 0.000) 0.681 1.316 ( 0.000 3.709 0.000) 3.709 1.336 ( 0.000 -8.017 0.000) 8.017 1.442 ( 0.000 0.506 0.000) 0.506 1.465 ( 0.000 0.886 0.000) 0.886 1.465 ( 0.000 1.411 0.000) 1.411 1.499 ( 0.000 5.706 0.000) 5.706 1.504 ( 0.000 3.927 0.000) 3.927 1.586 ( 0.000 3.962 0.000) 3.962 1.588 ( 0.000 1.331 0.000) 1.331 1.620 ( 0.000 2.045 0.000) 2.045 1.698 ( 0.000 -0.284 0.000) 0.284 1.720 ( 0.000 3.218 0.000) 3.218 1.739 ( 0.000 -1.119 0.000) 1.119 1.777 ( 0.000 -0.773 0.000) 0.773 1.780 ( 0.000 -3.488 0.000) 3.488 1.809 ( 0.000 -1.005 0.000) 1.005 1.834 ( 0.000 2.053 0.000) 2.053 1.873 ( 0.000 -0.054 0.000) 0.054 1.896 ( 0.000 4.199 0.000) 4.199 1.899 ( 0.000 0.299 0.000) 0.299 1.919 ( 0.000 2.547 0.000) 2.547 1.950 ( 0.000 2.789 0.000) 2.789 1.976 ( 0.000 -3.303 0.000) 3.303 2.006 ( 0.000 4.964 0.000) 4.964 2.040 ( 0.000 -2.023 0.000) 2.023 2.041 ( 0.000 5.775 0.000) 5.775 2.082 ( 0.000 0.355 0.000) 0.355 2.095 ( 0.000 0.825 0.000) 0.825 2.156 ( 0.000 1.648 0.000) 1.648 2.190 ( 0.000 -0.632 0.000) 0.632 2.211 ( 0.000 0.919 0.000) 0.919 2.223 ( 0.000 0.570 0.000) 0.570 2.270 ( 0.000 3.260 0.000) 3.260 2.281 ( 0.000 4.013 0.000) 4.013 2.309 ( 0.000 3.673 0.000) 3.673 2.324 ( 0.000 5.764 0.000) 5.764 2.363 ( 0.000 1.845 0.000) 1.845 2.380 ( 0.000 -2.162 0.000) 2.162 2.411 ( 0.000 2.054 0.000) 2.054 2.430 ( 0.000 1.264 0.000) 1.264 2.444 ( 0.000 0.343 0.000) 0.343 2.473 ( 0.000 0.577 0.000) 0.577 2.512 ( 0.000 -1.352 0.000) 1.352 2.519 ( 0.000 0.948 0.000) 0.948 2.573 ( 0.000 -0.614 0.000) 0.614 2.581 ( 0.000 -1.524 0.000) 1.524 2.637 ( 0.000 1.862 0.000) 1.862 2.671 ( 0.000 2.987 0.000) 2.987 2.689 ( 0.000 -1.326 0.000) 1.326 2.703 ( 0.000 0.576 0.000) 0.576 2.719 ( 0.000 3.002 0.000) 3.002 2.746 ( 0.000 -1.110 0.000) 1.110 2.757 ( 0.000 1.027 0.000) 1.027 2.804 ( 0.000 0.290 0.000) 0.290 2.808 ( 0.000 1.164 0.000) 1.164 2.845 ( 0.000 -0.543 0.000) 0.543 2.871 ( 0.000 -0.822 0.000) 0.822 2.903 ( 0.000 -3.509 0.000) 3.509 2.919 ( 0.000 4.015 0.000) 4.015 2.967 ( 0.000 1.465 0.000) 1.465 2.991 ( 0.000 3.688 0.000) 3.688 3.031 ( 0.000 1.197 0.000) 1.197 3.090 ( 0.000 -0.128 0.000) 0.128 3.100 ( 0.000 -0.255 0.000) 0.255 3.140 ( 0.000 -2.180 0.000) 2.180 3.242 ( 0.000 -0.864 0.000) 0.864 3.291 ( 0.000 0.214 0.000) 0.214 3.309 ( 0.000 1.606 0.000) 1.606 3.351 ( 0.000 -0.305 0.000) 0.305 3.363 ( 0.000 0.610 0.000) 0.610 3.415 ( 0.000 1.242 0.000) 1.242 3.440 ( 0.000 -1.675 0.000) 1.675 3.468 ( 0.000 0.724 0.000) 0.724 3.476 ( 0.000 0.427 0.000) 0.427 3.739 ( 0.000 1.144 0.000) 1.144 3.743 ( 0.000 1.219 0.000) 1.219 3.754 ( 0.000 2.300 0.000) 2.300 3.765 ( 0.000 -0.087 0.000) 0.087 3.797 ( 0.000 3.525 0.000) 3.525 3.812 ( 0.000 1.578 0.000) 1.578 3.821 ( 0.000 1.764 0.000) 1.764 3.870 ( 0.000 2.107 0.000) 2.107 4.193 ( 0.000 -0.999 0.000) 0.999 4.206 ( 0.000 0.194 0.000) 0.194 4.253 ( 0.000 -1.136 0.000) 1.136 4.261 ( 0.000 0.635 0.000) 0.635 4.280 ( 0.000 -0.864 0.000) 0.864 4.280 ( 0.000 -1.038 0.000) 1.038 4.299 ( 0.000 0.094 0.000) 0.094 4.348 ( 0.000 1.036 0.000) 1.036 4.352 ( 0.000 0.659 0.000) 0.659 4.375 ( 0.000 1.700 0.000) 1.700 4.528 ( 0.000 -1.634 0.000) 1.634 4.550 ( 0.000 -0.144 0.000) 0.144 4.551 ( 0.000 0.218 0.000) 0.218 4.590 ( 0.000 -2.633 0.000) 2.633 4.631 ( 0.000 -0.205 0.000) 0.205 4.639 ( 0.000 -1.128 0.000) 1.128 4.739 ( 0.000 -0.286 0.000) 0.286 4.741 ( 0.000 -1.112 0.000) 1.112 4.770 ( 0.000 0.472 0.000) 0.472 4.776 ( 0.000 -1.621 0.000) 1.621 4.783 ( 0.000 -2.138 0.000) 2.138 4.811 ( 0.000 -2.141 0.000) 2.141 4.887 ( 0.000 0.138 0.000) 0.138 4.889 ( 0.000 0.260 0.000) 0.260 6.601 ( 0.000 -1.088 0.000) 1.088 6.603 ( 0.000 -1.257 0.000) 1.257 6.625 ( 0.000 -0.916 0.000) 0.916 6.636 ( 0.000 -0.451 0.000) 0.451 6.738 ( 0.000 0.360 0.000) 0.360 6.761 ( 0.000 0.323 0.000) 0.323 6.788 ( 0.000 -0.033 0.000) 0.033 6.822 ( 0.000 -0.240 0.000) 0.240 12.260 ( 0.000 -3.018 0.000) 3.018 12.266 ( 0.000 -3.332 0.000) 3.332 12.287 ( 0.000 -3.733 0.000) 3.733 12.335 ( 0.000 -3.857 0.000) 3.857 12.346 ( 0.000 -1.202 0.000) 1.202 12.378 ( 0.000 1.099 0.000) 1.099 12.396 ( 0.000 -3.465 0.000) 3.465 12.490 ( 0.000 -1.636 0.000) 1.636 12.504 ( 0.000 -0.364 0.000) 0.364 12.560 ( 0.000 -1.645 0.000) 1.645 12.609 ( 0.000 1.724 0.000) 1.724 12.638 ( 0.000 1.675 0.000) 1.675 12.682 ( 0.000 1.769 0.000) 1.769 12.798 ( 0.000 -3.879 0.000) 3.879 12.846 ( 0.000 -2.183 0.000) 2.183 12.859 ( 0.000 1.107 0.000) 1.107 12.939 ( 0.000 -1.853 0.000) 1.853 12.957 ( 0.000 -3.622 0.000) 3.622 13.037 ( 0.000 0.390 0.000) 0.390 13.113 ( 0.000 -0.591 0.000) 0.591 13.157 ( 0.000 -1.092 0.000) 1.092 13.207 ( 0.000 0.661 0.000) 0.661 13.231 ( 0.000 0.207 0.000) 0.207 13.353 ( 0.000 0.199 0.000) 0.199 ======================= Grid point 4 (4/28) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 7.305 7.675 7.690) 13.092 0.383 ( 5.365 4.697 -1.217) 7.234 0.504 ( -0.116 8.351 -2.860) 8.828 0.563 ( -2.003 0.131 -3.377) 3.928 0.671 ( -4.055 14.647 0.176) 15.199 0.710 ( 3.988 2.835 0.163) 4.895 0.789 ( 6.130 7.359 1.745) 9.735 0.849 ( 14.348 14.431 -0.351) 20.352 0.885 ( -4.269 5.452 0.474) 6.941 0.944 ( 3.197 4.468 0.469) 5.514 0.961 ( 7.165 2.148 1.568) 7.642 1.055 ( 1.027 6.029 -4.536) 7.614 1.077 ( -1.848 -0.822 0.751) 2.157 1.134 ( -3.638 -0.228 -0.540) 3.685 1.141 ( -3.585 2.794 1.064) 4.668 1.214 ( 1.254 5.492 -3.538) 6.652 1.234 ( -3.891 0.090 1.636) 4.222 1.291 ( 0.224 1.152 3.999) 4.168 1.317 ( -1.225 2.472 -0.661) 2.837 1.344 ( 0.503 -4.449 -2.820) 5.291 1.361 ( -3.126 2.731 2.991) 5.116 1.416 ( -3.866 -0.570 -5.408) 6.672 1.449 ( -3.721 -1.526 2.469) 4.719 1.455 ( -1.670 5.404 -1.047) 5.753 1.517 ( -1.122 4.312 0.628) 4.500 1.536 ( 0.709 2.579 1.820) 3.235 1.570 ( -2.757 1.624 -0.134) 3.203 1.620 ( 0.672 2.175 0.002) 2.276 1.667 ( -3.028 -0.023 -0.472) 3.065 1.713 ( -2.161 -0.239 -0.497) 2.230 1.727 ( 2.093 2.673 2.044) 3.963 1.750 ( -0.859 2.393 0.625) 2.619 1.780 ( 0.791 0.636 -1.839) 2.101 1.811 ( 2.127 -1.206 0.697) 2.542 1.848 ( -1.366 0.772 0.682) 1.711 1.863 ( -1.439 -0.319 0.610) 1.595 1.881 ( -0.380 1.479 0.695) 1.678 1.896 ( 0.180 0.410 -0.354) 0.571 1.931 ( -1.551 0.402 1.223) 2.016 1.967 ( 0.616 -0.253 -0.203) 0.696 1.976 ( 1.599 1.507 -3.033) 3.746 1.991 ( -0.880 0.505 -0.686) 1.225 2.021 ( -2.063 1.550 1.631) 3.052 2.053 ( 0.163 -0.011 -0.834) 0.849 2.085 ( -0.266 -0.210 0.520) 0.620 2.111 ( 2.501 1.006 -1.603) 3.136 2.143 ( 0.227 3.071 0.125) 3.082 2.178 ( -1.080 -0.151 -0.592) 1.241 2.212 ( -0.072 3.299 2.177) 3.953 2.261 ( 2.744 2.566 0.692) 3.820 2.293 ( -0.229 3.976 0.475) 4.011 2.310 ( 2.795 4.098 -2.400) 5.510 2.333 ( 1.307 3.673 -0.371) 3.916 2.342 ( -1.454 0.813 0.991) 1.938 2.373 ( 3.268 2.378 0.277) 4.052 2.395 ( -0.303 1.112 0.449) 1.237 2.405 ( 1.424 1.278 -1.401) 2.372 2.432 ( 0.527 -1.956 -0.818) 2.184 2.441 ( -0.024 1.090 -0.008) 1.091 2.469 ( -0.467 1.434 -1.791) 2.341 2.498 ( -0.123 0.599 1.521) 1.639 2.545 ( 0.848 -0.449 -0.679) 1.175 2.552 ( 0.158 -0.034 0.451) 0.479 2.575 ( -1.104 -1.401 0.019) 1.784 2.622 ( -3.387 1.618 0.682) 3.815 2.630 ( -3.235 1.424 -1.189) 3.730 2.681 ( 1.412 1.361 1.252) 2.327 2.697 ( 0.078 1.085 1.000) 1.478 2.704 ( -0.599 0.011 -2.734) 2.799 2.715 ( -0.259 2.512 0.747) 2.634 2.749 ( -2.023 1.723 2.692) 3.782 2.761 ( -2.812 2.493 0.807) 3.843 2.836 ( 1.558 -2.208 -1.299) 2.999 2.873 ( 1.990 2.952 -2.061) 4.114 2.887 ( 0.861 -3.008 1.819) 3.619 2.909 ( 0.018 -3.467 1.926) 3.966 2.952 ( -0.068 1.310 -1.226) 1.795 2.984 ( 0.620 -0.072 0.145) 0.641 2.999 ( 0.614 3.152 -0.687) 3.284 3.021 ( 4.782 2.068 -2.657) 5.849 3.070 ( -2.950 2.311 2.278) 4.385 3.134 ( 1.981 -0.440 2.267) 3.042 3.162 ( 0.667 -2.740 0.267) 2.833 3.223 ( -4.266 -0.868 -2.145) 4.853 3.278 ( 0.226 0.611 -0.022) 0.652 3.343 ( 2.403 -0.681 1.876) 3.123 3.367 ( 3.545 1.469 -1.028) 3.972 3.387 ( 1.180 -1.305 0.916) 1.984 3.402 ( -0.896 -1.511 -0.996) 2.019 3.419 ( -1.591 0.254 0.720) 1.765 3.449 ( -2.712 1.258 -0.740) 3.080 3.497 ( 1.141 -0.384 0.254) 1.231 3.737 ( -0.081 1.181 0.334) 1.230 3.748 ( 0.292 1.421 -0.211) 1.466 3.754 ( -0.011 1.853 -0.010) 1.853 3.762 ( -0.217 0.458 -0.449) 0.677 3.806 ( 0.449 3.331 0.210) 3.368 3.811 ( 0.212 1.496 -0.008) 1.511 3.819 ( -0.275 1.663 -0.567) 1.778 3.879 ( 0.406 2.314 -0.364) 2.377 4.193 ( 0.175 -1.346 -0.123) 1.363 4.219 ( 0.486 -0.089 0.119) 0.509 4.239 ( -0.617 -0.506 0.192) 0.820 4.262 ( 0.061 -1.250 -0.098) 1.255 4.285 ( 0.224 -0.530 -0.055) 0.578 4.290 ( 0.336 -0.336 0.451) 0.655 4.312 ( 1.223 0.535 1.352) 1.900 4.343 ( -0.537 -0.034 -0.834) 0.993 4.358 ( 0.647 0.844 -0.101) 1.068 4.371 ( -0.514 1.139 -0.439) 1.324 4.532 ( 0.406 -1.531 -0.070) 1.586 4.544 ( -0.425 -0.725 0.139) 0.852 4.554 ( 0.065 0.494 -0.010) 0.498 4.593 ( 0.306 -1.454 -0.337) 1.524 4.610 ( -1.225 -0.421 0.261) 1.321 4.647 ( 0.223 -0.675 0.222) 0.745 4.736 ( -0.253 -1.089 -0.242) 1.144 4.745 ( -0.003 0.386 0.713) 0.811 4.750 ( -0.487 -0.081 0.085) 0.501 4.771 ( -0.383 -1.664 -0.399) 1.754 4.790 ( 0.545 -1.987 -0.050) 2.061 4.805 ( -0.586 -2.073 -0.038) 2.154 4.889 ( 0.185 -0.372 -0.077) 0.422 4.897 ( 0.222 0.036 -0.169) 0.281 6.599 ( -0.146 -0.965 -0.031) 0.977 6.603 ( -0.032 -1.295 0.054) 1.296 6.629 ( 0.219 -0.944 0.051) 0.970 6.637 ( 0.044 -0.534 -0.035) 0.537 6.738 ( -0.025 0.370 0.008) 0.371 6.762 ( 0.040 0.315 -0.006) 0.317 6.789 ( 0.028 -0.055 0.006) 0.062 6.822 ( 0.016 -0.252 0.004) 0.253 12.260 ( -0.153 -3.090 -0.166) 3.098 12.279 ( 0.171 -3.921 0.884) 4.023 12.309 ( 1.515 -6.269 -0.657) 6.483 12.337 ( 0.725 -2.850 1.099) 3.140 12.356 ( 0.511 -2.994 -0.385) 3.062 12.373 ( -0.576 -0.243 -0.612) 0.875 12.388 ( -0.422 -1.896 0.358) 1.975 12.496 ( 0.349 -1.779 -0.140) 1.818 12.520 ( 1.226 0.146 0.429) 1.307 12.559 ( -0.102 -1.526 0.001) 1.530 12.605 ( -0.443 0.797 -0.005) 0.912 12.647 ( 0.705 2.819 -0.116) 2.908 12.686 ( 0.394 1.629 -0.336) 1.710 12.775 ( -1.591 -4.271 1.696) 4.863 12.813 ( -1.998 -0.347 0.626) 2.123 12.858 ( -0.124 -1.852 -1.456) 2.359 12.932 ( -0.125 2.011 1.141) 2.315 12.974 ( 0.153 -3.272 -2.573) 4.165 13.017 ( -0.175 1.042 -1.039) 1.482 13.130 ( 1.637 -1.214 0.584) 2.120 13.164 ( 0.089 -1.937 0.578) 2.024 13.182 ( -1.785 -0.819 -0.420) 2.008 13.258 ( 1.868 1.399 0.544) 2.397 13.319 ( -2.321 2.510 0.166) 3.422 ======================= Grid point 6 (5/28) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 0.000 4.539 0.000) 4.539 0.447 ( 0.000 -4.727 0.000) 4.727 0.548 ( 0.000 7.523 0.000) 7.523 0.560 ( 0.000 4.011 0.000) 4.011 0.742 ( 0.000 6.717 0.000) 6.717 0.783 ( 0.000 0.729 0.000) 0.729 0.844 ( 0.000 6.458 0.000) 6.458 0.904 ( 0.000 -2.757 0.000) 2.757 0.986 ( 0.000 -2.436 0.000) 2.436 1.083 ( 0.000 8.629 0.000) 8.629 1.090 ( 0.000 9.502 0.000) 9.502 1.145 ( 0.000 -4.258 0.000) 4.258 1.149 ( 0.000 1.069 0.000) 1.069 1.178 ( 0.000 7.398 0.000) 7.398 1.205 ( 0.000 2.522 0.000) 2.522 1.262 ( 0.000 6.525 0.000) 6.525 1.274 ( 0.000 3.138 0.000) 3.138 1.354 ( 0.000 -1.783 0.000) 1.783 1.366 ( 0.000 7.588 0.000) 7.588 1.392 ( 0.000 7.594 0.000) 7.594 1.449 ( 0.000 3.962 0.000) 3.962 1.484 ( 0.000 -0.729 0.000) 0.729 1.513 ( 0.000 4.452 0.000) 4.452 1.552 ( 0.000 -1.863 0.000) 1.863 1.582 ( 0.000 2.237 0.000) 2.237 1.619 ( 0.000 -1.002 0.000) 1.002 1.650 ( 0.000 4.483 0.000) 4.483 1.665 ( 0.000 0.401 0.000) 0.401 1.719 ( 0.000 -0.501 0.000) 0.501 1.723 ( 0.000 0.054 0.000) 0.054 1.736 ( 0.000 2.934 0.000) 2.934 1.776 ( 0.000 1.530 0.000) 1.530 1.799 ( 0.000 2.937 0.000) 2.937 1.809 ( 0.000 -1.181 0.000) 1.181 1.842 ( 0.000 -2.712 0.000) 2.712 1.866 ( 0.000 -3.924 0.000) 3.924 1.907 ( 0.000 5.667 0.000) 5.667 1.946 ( 0.000 0.813 0.000) 0.813 1.948 ( 0.000 -2.389 0.000) 2.389 1.963 ( 0.000 1.823 0.000) 1.823 2.017 ( 0.000 6.287 0.000) 6.287 2.054 ( 0.000 0.297 0.000) 0.297 2.067 ( 0.000 2.770 0.000) 2.770 2.104 ( 0.000 0.458 0.000) 0.458 2.149 ( 0.000 -1.052 0.000) 1.052 2.149 ( 0.000 5.707 0.000) 5.707 2.205 ( 0.000 6.539 0.000) 6.539 2.210 ( 0.000 3.171 0.000) 3.171 2.230 ( 0.000 3.875 0.000) 3.875 2.234 ( 0.000 0.782 0.000) 0.782 2.318 ( 0.000 0.095 0.000) 0.095 2.320 ( 0.000 -1.984 0.000) 1.984 2.357 ( 0.000 2.098 0.000) 2.098 2.366 ( 0.000 1.846 0.000) 1.846 2.382 ( 0.000 0.457 0.000) 0.457 2.435 ( 0.000 -0.407 0.000) 0.407 2.444 ( 0.000 1.324 0.000) 1.324 2.451 ( 0.000 -2.488 0.000) 2.488 2.491 ( 0.000 8.172 0.000) 8.172 2.494 ( 0.000 3.465 0.000) 3.465 2.517 ( 0.000 1.997 0.000) 1.997 2.558 ( 0.000 -0.182 0.000) 0.182 2.584 ( 0.000 2.275 0.000) 2.275 2.593 ( 0.000 0.724 0.000) 0.724 2.660 ( 0.000 -0.203 0.000) 0.203 2.674 ( 0.000 -1.194 0.000) 1.194 2.695 ( 0.000 4.174 0.000) 4.174 2.704 ( 0.000 0.638 0.000) 0.638 2.764 ( 0.000 3.126 0.000) 3.126 2.776 ( 0.000 1.900 0.000) 1.900 2.807 ( 0.000 -1.831 0.000) 1.831 2.816 ( 0.000 -1.403 0.000) 1.403 2.831 ( 0.000 3.492 0.000) 3.492 2.840 ( 0.000 0.791 0.000) 0.791 2.852 ( 0.000 0.650 0.000) 0.650 2.875 ( 0.000 3.096 0.000) 3.096 2.998 ( 0.000 1.220 0.000) 1.220 3.009 ( 0.000 2.704 0.000) 2.704 3.057 ( 0.000 1.081 0.000) 1.081 3.079 ( 0.000 -1.491 0.000) 1.491 3.081 ( 0.000 -2.023 0.000) 2.023 3.087 ( 0.000 -0.358 0.000) 0.358 3.092 ( 0.000 3.475 0.000) 3.475 3.222 ( 0.000 -0.851 0.000) 0.851 3.319 ( 0.000 2.682 0.000) 2.682 3.327 ( 0.000 -0.011 0.000) 0.011 3.352 ( 0.000 0.369 0.000) 0.369 3.369 ( 0.000 0.207 0.000) 0.207 3.409 ( 0.000 -1.124 0.000) 1.124 3.444 ( 0.000 1.037 0.000) 1.037 3.486 ( 0.000 0.833 0.000) 0.833 3.492 ( 0.000 1.158 0.000) 1.158 3.758 ( 0.000 0.650 0.000) 0.650 3.767 ( 0.000 0.187 0.000) 0.187 3.768 ( 0.000 0.912 0.000) 0.912 3.791 ( 0.000 0.796 0.000) 0.796 3.839 ( 0.000 0.872 0.000) 0.872 3.857 ( 0.000 1.180 0.000) 1.180 3.867 ( 0.000 2.727 0.000) 2.727 3.914 ( 0.000 1.669 0.000) 1.669 4.185 ( 0.000 0.630 0.000) 0.630 4.195 ( 0.000 -2.770 0.000) 2.770 4.208 ( 0.000 -2.824 0.000) 2.824 4.239 ( 0.000 -0.470 0.000) 0.470 4.259 ( 0.000 -0.660 0.000) 0.660 4.273 ( 0.000 -0.228 0.000) 0.228 4.304 ( 0.000 -0.920 0.000) 0.920 4.357 ( 0.000 -2.263 0.000) 2.263 4.358 ( 0.000 0.861 0.000) 0.861 4.395 ( 0.000 1.126 0.000) 1.126 4.505 ( 0.000 -0.192 0.000) 0.192 4.535 ( 0.000 0.238 0.000) 0.238 4.560 ( 0.000 1.350 0.000) 1.350 4.601 ( 0.000 0.209 0.000) 0.209 4.619 ( 0.000 1.552 0.000) 1.552 4.641 ( 0.000 1.154 0.000) 1.154 4.721 ( 0.000 -0.704 0.000) 0.704 4.734 ( 0.000 -0.355 0.000) 0.355 4.740 ( 0.000 -1.511 0.000) 1.511 4.751 ( 0.000 -0.584 0.000) 0.584 4.766 ( 0.000 -0.936 0.000) 0.936 4.779 ( 0.000 -0.698 0.000) 0.698 4.874 ( 0.000 -1.395 0.000) 1.395 4.877 ( 0.000 -1.422 0.000) 1.422 6.573 ( 0.000 -1.383 0.000) 1.383 6.575 ( 0.000 -1.293 0.000) 1.293 6.602 ( 0.000 -1.142 0.000) 1.142 6.620 ( 0.000 -1.090 0.000) 1.090 6.749 ( 0.000 0.667 0.000) 0.667 6.768 ( 0.000 0.339 0.000) 0.339 6.787 ( 0.000 -0.062 0.000) 0.062 6.813 ( 0.000 -0.649 0.000) 0.649 12.180 ( 0.000 -4.134 0.000) 4.134 12.187 ( 0.000 -3.785 0.000) 3.785 12.190 ( 0.000 -4.666 0.000) 4.666 12.242 ( 0.000 -4.731 0.000) 4.731 12.317 ( 0.000 -1.504 0.000) 1.504 12.320 ( 0.000 -2.953 0.000) 2.953 12.407 ( 0.000 1.146 0.000) 1.146 12.465 ( 0.000 0.029 0.000) 0.029 12.508 ( 0.000 0.049 0.000) 0.049 12.530 ( 0.000 -0.876 0.000) 0.876 12.615 ( 0.000 -1.489 0.000) 1.489 12.648 ( 0.000 -2.273 0.000) 2.273 12.709 ( 0.000 0.688 0.000) 0.688 12.718 ( 0.000 -1.446 0.000) 1.446 12.808 ( 0.000 -1.340 0.000) 1.340 12.863 ( 0.000 -4.891 0.000) 4.891 12.877 ( 0.000 0.512 0.000) 0.512 12.898 ( 0.000 -1.655 0.000) 1.655 13.046 ( 0.000 0.399 0.000) 0.399 13.103 ( 0.000 -1.165 0.000) 1.165 13.124 ( 0.000 -0.364 0.000) 0.364 13.208 ( 0.000 -0.568 0.000) 0.568 13.256 ( 0.000 1.911 0.000) 1.911 13.352 ( 0.000 -0.443 0.000) 0.443 ======================= Grid point 7 (6/28) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 1.718 1.812 2.436) 3.488 0.501 ( 2.616 4.754 2.807) 6.109 0.541 ( 3.924 -3.025 -0.258) 4.961 0.632 ( 1.755 6.594 -2.850) 7.395 0.801 ( 4.308 6.794 -4.547) 9.241 0.843 ( 1.025 2.068 4.300) 4.880 0.900 ( 9.164 4.852 -2.527) 10.672 0.935 ( 2.590 0.024 2.330) 3.484 1.010 ( 0.032 -2.657 -0.882) 2.800 1.020 ( -2.349 6.264 -2.223) 7.049 1.082 ( -3.333 4.424 1.506) 5.740 1.114 ( -0.364 7.401 1.759) 7.616 1.134 ( -0.902 1.884 -1.266) 2.443 1.190 ( 0.290 -2.437 0.131) 2.458 1.205 ( -1.422 2.739 4.050) 5.091 1.259 ( 0.162 2.052 0.592) 2.142 1.303 ( 3.206 7.360 -5.802) 9.905 1.326 ( -2.276 2.404 -0.138) 3.313 1.361 ( -0.775 3.709 -0.708) 3.855 1.416 ( -0.567 3.838 -0.036) 3.880 1.429 ( -0.686 4.479 -1.911) 4.918 1.450 ( -1.651 3.652 0.430) 4.031 1.491 ( -3.991 2.163 0.464) 4.563 1.501 ( -1.247 -0.617 1.512) 2.054 1.562 ( -1.758 2.618 2.000) 3.734 1.628 ( -1.641 3.338 0.635) 3.773 1.642 ( 1.461 1.979 0.501) 2.511 1.657 ( -0.106 2.873 1.931) 3.463 1.696 ( -1.240 0.663 -0.128) 1.412 1.722 ( -0.405 -2.047 -1.093) 2.356 1.744 ( 2.335 1.184 -0.081) 2.620 1.767 ( 0.205 2.784 -0.511) 2.838 1.803 ( -0.421 1.256 -0.834) 1.565 1.832 ( -1.956 -1.417 -0.804) 2.546 1.839 ( -0.492 -1.195 1.693) 2.129 1.853 ( -0.971 8.058 -0.940) 8.171 1.894 ( -0.459 -1.103 0.771) 1.421 1.906 ( 1.727 -1.620 0.512) 2.423 1.932 ( 0.190 -0.557 0.213) 0.626 1.972 ( -1.764 -0.583 0.078) 1.859 1.999 ( -3.560 1.228 -3.080) 4.865 2.040 ( -0.601 1.384 -2.174) 2.646 2.065 ( 0.115 1.896 0.888) 2.097 2.081 ( 0.708 4.052 -0.288) 4.124 2.129 ( -0.572 0.399 1.175) 1.366 2.138 ( -2.526 5.884 -1.967) 6.698 2.195 ( 0.606 4.358 1.349) 4.602 2.245 ( 2.940 3.621 -0.484) 4.689 2.273 ( 3.643 0.593 0.166) 3.695 2.298 ( -2.256 2.321 2.127) 3.873 2.308 ( 2.102 0.055 0.015) 2.103 2.334 ( 0.995 0.476 0.630) 1.270 2.359 ( 1.984 -0.138 -0.140) 1.994 2.386 ( 1.943 0.345 -0.264) 1.991 2.412 ( -1.511 1.517 -0.805) 2.288 2.419 ( 0.211 2.141 -0.208) 2.162 2.448 ( -0.818 1.427 0.655) 1.770 2.460 ( 1.025 0.105 1.051) 1.472 2.467 ( -0.691 0.547 0.184) 0.900 2.509 ( 2.257 2.508 -0.539) 3.417 2.530 ( 0.454 2.859 1.248) 3.152 2.556 ( -1.260 3.489 -1.537) 4.015 2.571 ( -3.136 1.121 -1.814) 3.792 2.586 ( 2.188 2.767 -0.559) 3.572 2.646 ( -0.718 0.044 1.723) 1.868 2.669 ( -1.043 2.388 -0.613) 2.677 2.689 ( -1.345 1.410 1.455) 2.432 2.721 ( 1.864 1.352 0.884) 2.467 2.731 ( -2.855 -2.184 -0.713) 3.665 2.759 ( -1.152 1.601 -0.478) 2.030 2.766 ( -0.321 1.443 0.109) 1.482 2.788 ( 0.583 1.716 1.730) 2.505 2.824 ( -0.859 0.451 0.228) 0.997 2.864 ( 0.536 0.316 0.250) 0.670 2.875 ( -0.343 2.297 -0.735) 2.436 2.937 ( 4.235 2.037 -0.960) 4.797 2.974 ( -1.348 1.054 -0.867) 1.918 3.000 ( -2.210 1.191 -0.387) 2.540 3.049 ( 1.711 0.656 0.141) 1.838 3.071 ( -0.129 -0.325 -0.945) 1.007 3.101 ( 0.620 1.398 0.418) 1.585 3.121 ( 1.683 -0.491 0.034) 1.753 3.133 ( 3.066 0.547 0.665) 3.185 3.203 ( -2.602 -0.793 -0.173) 2.726 3.310 ( -0.387 2.771 -0.199) 2.805 3.330 ( 0.746 -0.699 1.152) 1.541 3.356 ( -0.513 0.032 0.630) 0.813 3.385 ( -0.211 0.040 -0.321) 0.386 3.395 ( 1.223 -0.292 -0.360) 1.307 3.447 ( 0.003 1.895 -0.299) 1.919 3.482 ( -1.129 1.370 -0.624) 1.881 3.491 ( 0.405 -0.197 0.738) 0.865 3.760 ( 0.130 0.757 0.259) 0.811 3.767 ( 0.017 0.564 -0.431) 0.710 3.769 ( 0.002 0.375 0.094) 0.387 3.789 ( -0.147 0.714 -0.027) 0.730 3.840 ( 0.196 0.905 -0.474) 1.041 3.851 ( -0.470 1.153 0.486) 1.337 3.872 ( 0.311 2.587 -0.235) 2.616 3.920 ( 0.372 1.412 0.005) 1.460 4.179 ( -0.196 -0.333 -0.084) 0.395 4.206 ( 0.459 -2.351 0.246) 2.408 4.213 ( 0.215 -2.799 0.162) 2.812 4.230 ( -0.351 0.388 -0.578) 0.780 4.254 ( -0.182 -1.087 0.356) 1.158 4.284 ( 0.482 -0.399 -0.052) 0.628 4.311 ( 0.529 -1.636 -0.165) 1.728 4.347 ( -0.515 0.642 0.220) 0.852 4.360 ( -0.025 -2.050 0.060) 2.051 4.393 ( -0.146 1.705 -0.093) 1.714 4.506 ( 0.186 -0.386 -0.047) 0.431 4.530 ( -0.425 0.612 -0.021) 0.745 4.567 ( 0.669 1.344 0.003) 1.501 4.592 ( -0.710 -0.330 -0.044) 0.784 4.624 ( 0.338 2.155 -0.055) 2.182 4.641 ( -0.050 0.922 0.102) 0.929 4.724 ( 0.123 -0.248 -0.582) 0.645 4.732 ( 0.018 -0.781 -0.038) 0.782 4.738 ( -0.330 -0.881 1.666) 1.913 4.749 ( 0.045 -0.746 -0.240) 0.785 4.762 ( -0.314 -1.216 -0.658) 1.418 4.772 ( -0.359 -0.261 0.006) 0.444 4.868 ( -0.197 -1.617 0.100) 1.632 4.883 ( 0.226 -1.504 -0.152) 1.528 6.573 ( -0.030 -1.378 0.072) 1.380 6.574 ( -0.038 -1.221 -0.077) 1.224 6.605 ( 0.179 -1.198 0.034) 1.212 6.619 ( -0.039 -1.125 -0.023) 1.126 6.749 ( -0.010 0.679 0.001) 0.679 6.769 ( 0.024 0.327 -0.003) 0.328 6.788 ( 0.024 -0.074 0.009) 0.078 6.813 ( 0.003 -0.652 -0.001) 0.652 12.184 ( 0.251 -4.340 1.067) 4.476 12.188 ( 0.022 -3.786 -0.158) 3.790 12.191 ( 0.043 -4.870 -1.101) 4.993 12.243 ( 0.078 -5.012 0.251) 5.019 12.315 ( -0.224 -2.350 0.482) 2.409 12.318 ( -0.079 -1.702 -0.574) 1.798 12.412 ( 0.424 1.771 0.153) 1.828 12.456 ( -0.553 -1.177 -0.289) 1.332 12.525 ( 0.569 -0.905 -0.145) 1.079 12.538 ( 1.480 0.213 0.680) 1.643 12.596 ( -1.756 -1.444 -0.308) 2.294 12.652 ( 0.145 -5.081 0.315) 5.093 12.711 ( 0.007 0.899 -0.086) 0.903 12.732 ( 1.551 2.451 0.360) 2.923 12.782 ( -1.660 -1.638 -0.224) 2.343 12.826 ( -2.164 -0.941 -0.223) 2.370 12.883 ( 0.949 -4.171 -0.122) 4.280 12.948 ( 2.135 -1.385 -0.366) 2.571 13.034 ( -0.706 0.793 0.027) 1.062 13.104 ( 0.069 -1.655 0.884) 1.878 13.127 ( 0.046 -0.281 -0.199) 0.347 13.181 ( -1.389 0.038 -0.929) 1.672 13.281 ( 1.309 1.047 0.544) 1.762 13.343 ( -0.655 0.122 -0.039) 0.667 ======================= Grid point 9 (7/28) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 0.000 -1.185 0.000) 1.185 0.407 ( 0.000 -3.650 0.000) 3.650 0.644 ( 0.000 4.137 0.000) 4.137 0.723 ( 0.000 4.600 0.000) 4.600 0.749 ( 0.000 -2.521 0.000) 2.521 0.817 ( 0.000 -2.339 0.000) 2.339 0.866 ( 0.000 3.471 0.000) 3.471 0.923 ( 0.000 -1.449 0.000) 1.449 1.061 ( 0.000 10.389 0.000) 10.389 1.130 ( 0.000 2.015 0.000) 2.015 1.143 ( 0.000 -0.167 0.000) 0.167 1.215 ( 0.000 1.477 0.000) 1.477 1.231 ( 0.000 2.186 0.000) 2.186 1.249 ( 0.000 -3.263 0.000) 3.263 1.263 ( 0.000 5.002 0.000) 5.002 1.294 ( 0.000 0.705 0.000) 0.705 1.325 ( 0.000 -1.366 0.000) 1.366 1.370 ( 0.000 -0.357 0.000) 0.357 1.379 ( 0.000 4.011 0.000) 4.011 1.452 ( 0.000 -4.121 0.000) 4.121 1.511 ( 0.000 1.342 0.000) 1.342 1.518 ( 0.000 -0.775 0.000) 0.775 1.549 ( 0.000 2.347 0.000) 2.347 1.584 ( 0.000 1.494 0.000) 1.494 1.589 ( 0.000 3.780 0.000) 3.780 1.634 ( 0.000 -1.426 0.000) 1.426 1.664 ( 0.000 0.833 0.000) 0.833 1.688 ( 0.000 -1.442 0.000) 1.442 1.728 ( 0.000 -0.916 0.000) 0.916 1.743 ( 0.000 4.174 0.000) 4.174 1.755 ( 0.000 -3.610 0.000) 3.610 1.773 ( 0.000 3.974 0.000) 3.974 1.818 ( 0.000 2.161 0.000) 2.161 1.820 ( 0.000 -0.042 0.000) 0.042 1.833 ( 0.000 -1.104 0.000) 1.104 1.872 ( 0.000 1.600 0.000) 1.600 1.879 ( 0.000 -3.632 0.000) 3.632 1.895 ( 0.000 -3.115 0.000) 3.115 2.006 ( 0.000 3.435 0.000) 3.435 2.027 ( 0.000 -1.475 0.000) 1.475 2.048 ( 0.000 2.494 0.000) 2.494 2.054 ( 0.000 0.196 0.000) 0.196 2.081 ( 0.000 -0.061 0.000) 0.061 2.117 ( 0.000 -1.164 0.000) 1.164 2.181 ( 0.000 4.330 0.000) 4.330 2.205 ( 0.000 0.387 0.000) 0.387 2.262 ( 0.000 1.592 0.000) 1.592 2.267 ( 0.000 0.649 0.000) 0.649 2.300 ( 0.000 0.516 0.000) 0.516 2.312 ( 0.000 -0.054 0.000) 0.054 2.321 ( 0.000 0.574 0.000) 0.574 2.342 ( 0.000 -0.589 0.000) 0.589 2.369 ( 0.000 -1.537 0.000) 1.537 2.383 ( 0.000 1.024 0.000) 1.024 2.408 ( 0.000 5.507 0.000) 5.507 2.442 ( 0.000 2.377 0.000) 2.377 2.462 ( 0.000 2.794 0.000) 2.794 2.463 ( 0.000 1.713 0.000) 1.713 2.532 ( 0.000 -0.154 0.000) 0.154 2.550 ( 0.000 -0.806 0.000) 0.806 2.580 ( 0.000 3.428 0.000) 3.428 2.593 ( 0.000 3.537 0.000) 3.537 2.635 ( 0.000 4.663 0.000) 4.663 2.655 ( 0.000 1.937 0.000) 1.937 2.659 ( 0.000 -2.417 0.000) 2.417 2.662 ( 0.000 0.005 0.000) 0.005 2.709 ( 0.000 -0.677 0.000) 0.677 2.730 ( 0.000 -1.755 0.000) 1.755 2.761 ( 0.000 -1.162 0.000) 1.162 2.794 ( 0.000 -1.750 0.000) 1.750 2.823 ( 0.000 2.591 0.000) 2.591 2.830 ( 0.000 0.867 0.000) 0.867 2.830 ( 0.000 1.458 0.000) 1.458 2.889 ( 0.000 -1.431 0.000) 1.431 2.892 ( 0.000 3.724 0.000) 3.724 2.932 ( 0.000 2.453 0.000) 2.453 2.979 ( 0.000 -2.701 0.000) 2.701 2.987 ( 0.000 -1.880 0.000) 1.880 3.040 ( 0.000 -0.282 0.000) 0.282 3.066 ( 0.000 -0.741 0.000) 0.741 3.099 ( 0.000 1.327 0.000) 1.327 3.122 ( 0.000 -0.343 0.000) 0.343 3.135 ( 0.000 4.200 0.000) 4.200 3.203 ( 0.000 -1.780 0.000) 1.780 3.327 ( 0.000 0.431 0.000) 0.431 3.345 ( 0.000 -0.841 0.000) 0.841 3.372 ( 0.000 0.300 0.000) 0.300 3.386 ( 0.000 -0.273 0.000) 0.273 3.406 ( 0.000 3.379 0.000) 3.379 3.451 ( 0.000 -0.454 0.000) 0.454 3.498 ( 0.000 0.403 0.000) 0.403 3.508 ( 0.000 -0.122 0.000) 0.122 3.769 ( 0.000 0.550 0.000) 0.550 3.773 ( 0.000 0.426 0.000) 0.426 3.776 ( 0.000 -0.092 0.000) 0.092 3.788 ( 0.000 -0.758 0.000) 0.758 3.854 ( 0.000 0.635 0.000) 0.635 3.863 ( 0.000 -0.256 0.000) 0.256 3.914 ( 0.000 1.693 0.000) 1.693 3.931 ( 0.000 0.024 0.000) 0.024 4.132 ( 0.000 -1.755 0.000) 1.755 4.145 ( 0.000 -2.626 0.000) 2.626 4.211 ( 0.000 1.116 0.000) 1.116 4.239 ( 0.000 -1.845 0.000) 1.845 4.250 ( 0.000 0.092 0.000) 0.092 4.255 ( 0.000 -0.034 0.000) 0.034 4.267 ( 0.000 -0.598 0.000) 0.598 4.293 ( 0.000 -2.238 0.000) 2.238 4.409 ( 0.000 2.801 0.000) 2.801 4.431 ( 0.000 1.022 0.000) 1.022 4.506 ( 0.000 0.211 0.000) 0.211 4.522 ( 0.000 -1.335 0.000) 1.335 4.599 ( 0.000 1.657 0.000) 1.657 4.613 ( 0.000 0.451 0.000) 0.451 4.659 ( 0.000 1.256 0.000) 1.256 4.665 ( 0.000 0.748 0.000) 0.748 4.715 ( 0.000 0.269 0.000) 0.269 4.725 ( 0.000 -0.563 0.000) 0.563 4.735 ( 0.000 0.886 0.000) 0.886 4.753 ( 0.000 0.635 0.000) 0.635 4.757 ( 0.000 -0.024 0.000) 0.024 4.762 ( 0.000 -0.925 0.000) 0.925 4.838 ( 0.000 -1.525 0.000) 1.525 4.839 ( 0.000 -1.650 0.000) 1.650 6.552 ( 0.000 -0.519 0.000) 0.519 6.554 ( 0.000 -0.618 0.000) 0.618 6.587 ( 0.000 -0.176 0.000) 0.176 6.596 ( 0.000 -0.977 0.000) 0.977 6.765 ( 0.000 0.725 0.000) 0.725 6.773 ( 0.000 0.005 0.000) 0.005 6.787 ( 0.000 0.108 0.000) 0.108 6.797 ( 0.000 -0.785 0.000) 0.785 12.112 ( 0.000 -1.884 0.000) 1.884 12.114 ( 0.000 -2.079 0.000) 2.079 12.135 ( 0.000 -0.961 0.000) 0.961 12.156 ( 0.000 -2.927 0.000) 2.927 12.284 ( 0.000 -0.663 0.000) 0.663 12.289 ( 0.000 -1.014 0.000) 1.014 12.433 ( 0.000 2.056 0.000) 2.056 12.488 ( 0.000 -2.253 0.000) 2.253 12.495 ( 0.000 2.151 0.000) 2.151 12.533 ( 0.000 1.267 0.000) 1.267 12.549 ( 0.000 -3.534 0.000) 3.534 12.580 ( 0.000 -2.899 0.000) 2.899 12.723 ( 0.000 1.065 0.000) 1.065 12.735 ( 0.000 1.428 0.000) 1.428 12.774 ( 0.000 -3.102 0.000) 3.102 12.778 ( 0.000 -1.686 0.000) 1.686 12.881 ( 0.000 -0.026 0.000) 0.026 12.883 ( 0.000 0.074 0.000) 0.074 13.053 ( 0.000 0.370 0.000) 0.370 13.068 ( 0.000 -1.305 0.000) 1.305 13.149 ( 0.000 1.801 0.000) 1.801 13.185 ( 0.000 -1.517 0.000) 1.517 13.298 ( 0.000 1.949 0.000) 1.949 13.333 ( 0.000 -1.326 0.000) 1.326 ======================= Grid point 10 (8/28) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 3.375 -2.107 0.722) 4.044 0.454 ( 4.603 -3.013 -0.704) 5.547 0.635 ( -0.348 6.193 2.628) 6.737 0.757 ( 0.094 -4.315 1.712) 4.643 0.829 ( 4.414 5.980 -1.613) 7.606 0.877 ( 3.171 1.672 -1.834) 4.027 0.919 ( 6.439 -1.171 -1.641) 6.748 0.947 ( 3.003 -2.502 -0.733) 3.977 1.080 ( 2.391 9.424 -0.481) 9.734 1.126 ( 1.479 1.991 -1.381) 2.838 1.149 ( 1.355 0.570 -0.014) 1.470 1.201 ( 0.050 5.703 0.262) 5.710 1.217 ( -3.170 1.554 1.258) 3.748 1.226 ( -4.888 2.934 1.532) 5.903 1.245 ( -2.630 0.121 2.117) 3.378 1.287 ( 0.023 2.060 0.430) 2.105 1.314 ( -1.650 -3.078 -0.561) 3.537 1.343 ( 0.545 -0.445 -0.236) 0.742 1.386 ( -1.748 -2.199 -1.076) 3.008 1.399 ( -3.449 -1.993 0.947) 4.094 1.497 ( -0.783 1.822 0.449) 2.034 1.507 ( -1.783 2.211 0.122) 2.843 1.525 ( -0.303 -0.257 0.271) 0.481 1.539 ( -1.537 0.825 -1.881) 2.565 1.622 ( 1.562 1.462 -0.626) 2.229 1.646 ( -0.366 -0.339 0.781) 0.927 1.650 ( -0.526 0.292 1.116) 1.268 1.672 ( 0.374 0.968 0.137) 1.047 1.702 ( -1.884 0.954 -0.980) 2.328 1.742 ( 0.027 2.393 1.868) 3.036 1.754 ( 0.478 -3.104 -0.393) 3.165 1.783 ( 0.311 1.989 -0.487) 2.072 1.805 ( -1.358 -1.816 0.939) 2.454 1.822 ( 1.027 0.835 0.039) 1.324 1.859 ( -0.196 -0.403 -0.739) 0.864 1.874 ( -0.416 1.637 -0.030) 1.690 1.882 ( 1.015 -2.031 -0.545) 2.335 1.909 ( 2.193 0.295 0.223) 2.224 1.971 ( -3.103 1.864 1.567) 3.945 1.985 ( -3.916 -0.307 -1.194) 4.105 2.041 ( 0.274 1.414 -2.528) 2.909 2.065 ( 0.962 -2.276 -1.311) 2.797 2.070 ( -0.583 2.119 0.243) 2.212 2.094 ( -0.587 -0.089 -0.465) 0.754 2.165 ( -1.231 3.748 -1.193) 4.121 2.203 ( 0.473 0.339 -0.195) 0.614 2.274 ( -0.256 0.834 -1.231) 1.509 2.284 ( -0.502 0.417 2.580) 2.661 2.295 ( 0.862 0.005 -0.917) 1.259 2.311 ( 0.771 -0.747 0.658) 1.259 2.345 ( 2.716 1.303 1.159) 3.228 2.369 ( 1.184 3.928 0.609) 4.147 2.380 ( 0.688 -3.214 0.259) 3.297 2.412 ( 1.935 2.100 2.047) 3.513 2.422 ( 0.063 1.650 -0.447) 1.710 2.453 ( 1.317 4.344 0.762) 4.602 2.477 ( -3.461 1.189 0.060) 3.660 2.492 ( 2.720 3.371 -0.230) 4.337 2.530 ( 3.484 4.340 -0.279) 5.572 2.537 ( 0.592 1.220 0.500) 1.445 2.580 ( -1.359 0.486 -0.897) 1.699 2.593 ( -1.172 1.459 -0.427) 1.920 2.615 ( -2.241 -0.752 -0.714) 2.469 2.617 ( -1.241 0.335 1.558) 2.020 2.660 ( 0.506 1.648 -1.450) 2.253 2.673 ( 0.628 -0.267 0.407) 0.795 2.703 ( -0.963 -0.566 1.103) 1.570 2.724 ( -0.591 -1.781 -1.357) 2.316 2.743 ( -1.491 0.407 0.175) 1.556 2.763 ( -0.790 -1.299 -0.127) 1.526 2.794 ( -1.613 2.334 0.849) 2.962 2.823 ( 0.483 1.026 -0.459) 1.224 2.837 ( -0.757 2.019 1.600) 2.685 2.880 ( 0.610 0.404 -0.615) 0.956 2.930 ( -0.238 1.352 -0.911) 1.648 2.943 ( 1.695 -1.617 1.152) 2.610 2.965 ( -0.339 -1.455 -0.629) 1.621 2.986 ( -0.730 -1.381 -0.911) 1.808 3.063 ( 2.167 2.336 -0.347) 3.205 3.099 ( 1.929 -0.488 -0.226) 2.003 3.120 ( -0.582 2.909 0.284) 2.980 3.124 ( 1.563 0.793 -0.042) 1.753 3.140 ( 1.351 -0.376 -0.882) 1.657 3.181 ( -2.305 -1.905 1.041) 3.166 3.327 ( 0.070 0.895 0.236) 0.929 3.353 ( 0.725 -0.574 0.476) 1.040 3.368 ( -0.310 0.689 -0.080) 0.760 3.390 ( -0.108 -0.369 -0.254) 0.461 3.411 ( 0.380 3.123 0.032) 3.146 3.455 ( 0.542 -1.072 -0.106) 1.206 3.491 ( -0.412 0.573 -0.172) 0.727 3.501 ( -0.686 -0.088 0.025) 0.692 3.770 ( 0.078 0.512 0.124) 0.532 3.774 ( 0.073 0.307 -0.185) 0.366 3.775 ( -0.047 -0.001 0.174) 0.180 3.786 ( -0.133 -0.653 -0.091) 0.673 3.852 ( -0.055 0.460 -0.077) 0.470 3.858 ( -0.299 -0.120 0.208) 0.383 3.917 ( 0.214 1.608 -0.108) 1.626 3.934 ( 0.162 -0.028 0.004) 0.165 4.134 ( 0.143 -1.741 -0.023) 1.747 4.146 ( 0.052 -2.530 -0.074) 2.532 4.218 ( 0.646 1.051 0.349) 1.282 4.232 ( -0.435 -0.722 -0.373) 0.921 4.243 ( -0.582 -0.048 0.171) 0.609 4.262 ( 0.148 -0.957 -0.087) 0.972 4.272 ( 0.671 -0.960 0.151) 1.181 4.287 ( -0.594 -2.114 -0.185) 2.204 4.408 ( -0.062 2.909 0.027) 2.910 4.431 ( 0.022 1.006 0.010) 1.006 4.506 ( 0.003 0.096 -0.031) 0.101 4.520 ( -0.135 -1.292 0.005) 1.299 4.602 ( 0.262 1.520 0.014) 1.543 4.611 ( -0.213 0.856 -0.008) 0.882 4.660 ( 0.143 0.986 0.101) 1.001 4.664 ( -0.163 0.699 -0.083) 0.723 4.722 ( 0.486 0.195 0.175) 0.552 4.724 ( -0.091 0.030 0.359) 0.372 4.738 ( 0.385 0.659 -0.430) 0.876 4.748 ( -0.499 0.504 -0.310) 0.774 4.751 ( -0.416 0.029 0.330) 0.532 4.762 ( 0.014 -0.829 -0.144) 0.842 4.832 ( -0.288 -1.271 0.197) 1.318 4.842 ( 0.038 -1.993 -0.146) 1.999 6.552 ( 0.003 -0.480 0.037) 0.482 6.554 ( 0.018 -0.609 -0.038) 0.610 6.588 ( 0.074 -0.266 0.008) 0.276 6.596 ( -0.034 -0.938 -0.007) 0.939 6.765 ( 0.004 0.733 -0.001) 0.733 6.773 ( 0.012 -0.001 -0.000) 0.012 6.787 ( 0.011 0.100 0.005) 0.100 6.797 ( 0.003 -0.782 -0.002) 0.782 12.112 ( 0.028 -1.946 0.327) 1.973 12.114 ( 0.000 -2.072 -0.324) 2.097 12.136 ( 0.044 -1.015 -0.038) 1.017 12.155 ( -0.054 -2.879 0.055) 2.880 12.283 ( -0.033 -0.563 -0.032) 0.564 12.289 ( 0.034 -1.034 -0.112) 1.041 12.443 ( 0.989 1.905 0.302) 2.167 12.472 ( -1.362 1.679 -0.258) 2.178 12.507 ( 1.061 -1.421 0.069) 1.775 12.530 ( -0.184 -0.883 0.643) 1.108 12.546 ( -0.356 -3.085 -0.137) 3.108 12.559 ( -1.347 -1.785 -0.304) 2.257 12.729 ( 0.774 0.664 0.380) 1.089 12.749 ( -1.011 -1.063 -0.383) 1.516 12.773 ( 2.971 1.195 -0.078) 3.203 12.809 ( 0.794 -2.368 -1.330) 2.830 12.846 ( -2.011 2.220 0.705) 3.077 12.900 ( 0.520 -2.700 0.518) 2.798 13.048 ( -0.266 0.610 0.380) 0.767 13.068 ( -0.100 -1.398 0.352) 1.445 13.147 ( -0.170 1.476 -0.385) 1.535 13.173 ( -0.767 -0.884 -0.718) 1.373 13.306 ( 0.496 1.360 0.285) 1.476 13.332 ( -0.067 -1.007 0.080) 1.013 ======================= Grid point 21 (9/28) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( -2.405 0.000 13.058) 13.278 0.288 ( -4.653 0.000 14.135) 14.881 0.432 ( -3.990 0.000 5.562) 6.845 0.587 ( 2.730 0.000 1.075) 2.934 0.596 ( 2.257 0.000 15.640) 15.802 0.659 ( 0.820 0.000 2.895) 3.009 0.740 ( 4.998 0.000 3.907) 6.344 0.793 ( 0.403 0.000 8.674) 8.684 0.825 ( -2.435 0.000 3.627) 4.368 0.889 ( 1.743 0.000 5.673) 5.935 0.895 ( 1.797 0.000 3.886) 4.282 0.992 ( -6.161 0.000 0.177) 6.164 1.018 ( 3.713 0.000 -0.612) 3.763 1.036 ( -2.454 0.000 -3.785) 4.511 1.087 ( -3.608 0.000 -7.464) 8.290 1.220 ( 1.576 0.000 -3.943) 4.246 1.250 ( 2.384 0.000 -5.928) 6.390 1.280 ( -0.205 0.000 0.397) 0.447 1.324 ( -0.519 0.000 0.149) 0.540 1.337 ( 3.656 0.000 -1.221) 3.854 1.410 ( -6.177 0.000 3.726) 7.214 1.436 ( -2.696 0.000 -1.545) 3.107 1.459 ( -0.268 0.000 -1.052) 1.085 1.483 ( 1.699 0.000 5.134) 5.408 1.542 ( -2.256 0.000 -0.980) 2.459 1.573 ( 2.960 0.000 3.562) 4.632 1.608 ( -0.887 0.000 -1.740) 1.953 1.618 ( 2.454 0.000 1.642) 2.953 1.659 ( 4.882 0.000 -1.857) 5.224 1.680 ( 3.971 0.000 -5.083) 6.450 1.733 ( -4.025 0.000 0.823) 4.109 1.758 ( -2.624 0.000 -4.615) 5.309 1.767 ( -0.306 0.000 -0.425) 0.523 1.809 ( 0.992 0.000 1.872) 2.119 1.829 ( 4.243 0.000 2.422) 4.886 1.872 ( -0.413 0.000 -2.883) 2.913 1.879 ( -0.530 0.000 0.647) 0.836 1.892 ( -2.456 0.000 2.464) 3.479 1.898 ( -2.010 0.000 1.213) 2.348 1.947 ( 1.054 0.000 2.185) 2.426 1.957 ( 2.802 0.000 1.918) 3.396 1.975 ( 0.169 0.000 -3.429) 3.433 2.022 ( -0.038 0.000 3.859) 3.860 2.055 ( 2.400 0.000 -1.844) 3.027 2.062 ( -0.040 0.000 0.963) 0.963 2.115 ( -1.187 0.000 -1.984) 2.312 2.145 ( -0.315 0.000 -2.741) 2.759 2.156 ( -0.589 0.000 1.010) 1.169 2.198 ( -1.223 0.000 0.171) 1.235 2.201 ( -0.992 0.000 1.415) 1.728 2.242 ( -1.281 0.000 -2.120) 2.477 2.265 ( 2.188 0.000 -1.066) 2.434 2.294 ( -3.062 0.000 2.991) 4.280 2.324 ( 1.348 0.000 0.090) 1.351 2.333 ( -1.288 0.000 0.567) 1.407 2.359 ( -2.404 0.000 -2.103) 3.194 2.363 ( -1.416 0.000 -2.516) 2.887 2.407 ( -0.342 0.000 1.617) 1.653 2.436 ( 1.280 0.000 0.471) 1.364 2.456 ( -0.419 0.000 4.142) 4.163 2.490 ( 3.327 0.000 -8.054) 8.714 2.508 ( 1.422 0.000 -3.839) 4.094 2.542 ( -0.202 0.000 0.845) 0.869 2.593 ( 2.141 0.000 0.502) 2.199 2.595 ( 1.785 0.000 -4.115) 4.485 2.612 ( 1.160 0.000 -1.808) 2.148 2.625 ( -5.964 0.000 -3.236) 6.786 2.682 ( 2.905 0.000 -5.684) 6.383 2.694 ( -2.547 0.000 1.544) 2.978 2.732 ( -1.641 0.000 -0.359) 1.680 2.742 ( 1.633 0.000 -0.451) 1.694 2.751 ( -0.064 0.000 -1.202) 1.204 2.786 ( -1.184 0.000 1.355) 1.799 2.852 ( 2.491 0.000 1.585) 2.952 2.858 ( -0.890 0.000 0.152) 0.903 2.879 ( -1.567 0.000 -0.949) 1.832 2.914 ( -1.362 0.000 -4.166) 4.383 2.943 ( 3.143 0.000 1.423) 3.450 3.068 ( 0.650 0.000 3.707) 3.763 3.077 ( 3.047 0.000 -0.902) 3.178 3.093 ( 7.149 0.000 2.249) 7.494 3.145 ( -6.401 0.000 -0.620) 6.431 3.151 ( 0.923 0.000 -0.186) 0.942 3.174 ( -3.961 0.000 -0.492) 3.992 3.272 ( -0.193 0.000 0.939) 0.958 3.285 ( 0.075 0.000 0.610) 0.614 3.326 ( -0.541 0.000 1.738) 1.820 3.362 ( 0.449 0.000 0.247) 0.512 3.415 ( -0.643 0.000 1.297) 1.447 3.450 ( 0.335 0.000 -0.446) 0.558 3.463 ( 1.134 0.000 0.276) 1.168 3.498 ( -2.684 0.000 -1.445) 3.048 3.719 ( 0.055 0.000 -0.376) 0.380 3.723 ( 0.007 0.000 -1.212) 1.212 3.746 ( -0.824 0.000 1.443) 1.662 3.770 ( 0.782 0.000 2.028) 2.173 3.770 ( 0.315 0.000 0.035) 0.317 3.813 ( -0.650 0.000 0.756) 0.997 3.821 ( -0.044 0.000 1.275) 1.276 3.850 ( 0.092 0.000 0.391) 0.402 4.229 ( 0.048 0.000 1.991) 1.992 4.232 ( 0.299 0.000 1.798) 1.823 4.250 ( -0.915 0.000 0.172) 0.931 4.266 ( 0.557 0.000 -0.108) 0.567 4.283 ( 0.394 0.000 -0.507) 0.642 4.295 ( 0.887 0.000 -0.130) 0.897 4.320 ( 1.134 0.000 3.106) 3.307 4.342 ( -0.460 0.000 0.252) 0.524 4.352 ( -0.446 0.000 -0.167) 0.477 4.443 ( -0.488 0.000 2.312) 2.363 4.501 ( 0.107 0.000 -3.600) 3.601 4.554 ( 0.109 0.000 0.264) 0.286 4.576 ( -0.008 0.000 1.217) 1.217 4.591 ( -0.200 0.000 -1.032) 1.051 4.614 ( 0.111 0.000 -3.405) 3.406 4.623 ( -0.027 0.000 -0.825) 0.825 4.723 ( 0.425 0.000 0.085) 0.434 4.747 ( -0.503 0.000 -0.201) 0.542 4.750 ( 0.091 0.000 -0.560) 0.568 4.788 ( 0.583 0.000 -1.641) 1.741 4.815 ( 0.260 0.000 0.391) 0.469 4.855 ( -0.196 0.000 0.838) 0.861 4.860 ( -0.166 0.000 -1.271) 1.281 4.882 ( -0.917 0.000 -0.324) 0.973 6.615 ( -0.059 0.000 0.186) 0.195 6.619 ( 0.143 0.000 0.035) 0.147 6.638 ( 0.063 0.000 0.182) 0.193 6.641 ( -0.074 0.000 0.074) 0.105 6.743 ( 0.027 0.000 0.786) 0.786 6.771 ( -0.026 0.000 1.174) 1.174 6.782 ( -0.020 0.000 -0.662) 0.662 6.817 ( 0.019 0.000 -0.659) 0.659 12.286 ( 2.426 0.000 -0.766) 2.544 12.296 ( -0.613 0.000 -0.589) 0.850 12.344 ( -0.803 0.000 1.489) 1.691 12.367 ( 1.937 0.000 0.033) 1.937 12.395 ( -0.438 0.000 2.258) 2.300 12.404 ( -0.230 0.000 2.072) 2.085 12.457 ( -1.050 0.000 2.178) 2.418 12.483 ( 0.239 0.000 -1.599) 1.617 12.540 ( 0.179 0.000 -2.341) 2.347 12.560 ( -0.595 0.000 0.335) 0.683 12.600 ( 0.233 0.000 1.264) 1.285 12.638 ( -0.958 0.000 0.181) 0.975 12.648 ( -0.087 0.000 3.102) 3.103 12.804 ( -0.598 0.000 -3.031) 3.090 12.834 ( 2.672 0.000 -0.628) 2.745 12.849 ( 0.099 0.000 -1.528) 1.531 12.962 ( 3.426 0.000 0.745) 3.506 12.976 ( -2.435 0.000 -0.173) 2.441 13.090 ( -6.268 0.000 0.105) 6.269 13.120 ( 1.181 0.000 -0.280) 1.214 13.183 ( -0.303 0.000 -0.821) 0.875 13.195 ( 0.221 0.000 -1.838) 1.851 13.256 ( -0.334 0.000 0.826) 0.891 13.282 ( 3.241 0.000 -0.361) 3.261 ======================= Grid point 22 (10/28) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 6.866 0.000 11.043) 13.004 0.358 ( 9.754 0.000 5.914) 11.407 0.390 ( -1.051 0.000 4.158) 4.288 0.569 ( -5.688 0.000 8.846) 10.517 0.703 ( -1.986 0.000 4.123) 4.576 0.749 ( -0.321 0.000 5.687) 5.696 0.780 ( 4.777 0.000 -1.584) 5.033 0.817 ( 2.841 0.000 3.116) 4.217 0.870 ( 2.372 0.000 9.796) 10.079 0.886 ( 10.248 0.000 7.162) 12.503 0.936 ( 1.585 0.000 4.205) 4.494 0.977 ( 2.210 0.000 -0.477) 2.261 1.018 ( -0.850 0.000 -3.495) 3.597 1.074 ( 3.063 0.000 -3.631) 4.750 1.088 ( 3.315 0.000 -1.041) 3.475 1.182 ( -1.830 0.000 -8.363) 8.561 1.204 ( -9.443 0.000 2.119) 9.678 1.281 ( -2.302 0.000 -1.452) 2.722 1.313 ( 0.123 0.000 -0.418) 0.435 1.330 ( -5.143 0.000 0.735) 5.195 1.369 ( -1.722 0.000 1.020) 2.001 1.377 ( 2.871 0.000 1.728) 3.351 1.447 ( 1.699 0.000 0.974) 1.958 1.482 ( -0.837 0.000 6.621) 6.673 1.525 ( -2.574 0.000 0.018) 2.574 1.557 ( -1.053 0.000 -3.689) 3.836 1.574 ( -1.963 0.000 1.917) 2.744 1.616 ( -4.800 0.000 -2.019) 5.207 1.625 ( -4.610 0.000 1.170) 4.757 1.700 ( -2.046 0.000 4.174) 4.649 1.703 ( -1.481 0.000 1.879) 2.392 1.749 ( 0.765 0.000 -6.287) 6.334 1.762 ( 3.628 0.000 -9.230) 9.917 1.769 ( -0.271 0.000 -0.040) 0.274 1.836 ( -1.477 0.000 -0.324) 1.512 1.838 ( -1.437 0.000 2.863) 3.203 1.873 ( 0.405 0.000 -1.605) 1.656 1.890 ( -0.311 0.000 3.399) 3.414 1.916 ( 0.881 0.000 2.706) 2.845 1.949 ( -1.360 0.000 1.725) 2.197 1.978 ( -0.727 0.000 -1.408) 1.585 2.004 ( 2.616 0.000 -0.107) 2.618 2.034 ( -0.736 0.000 -0.676) 0.999 2.073 ( -0.523 0.000 1.877) 1.949 2.091 ( 4.096 0.000 1.992) 4.555 2.156 ( -3.206 0.000 -0.676) 3.276 2.159 ( 1.364 0.000 4.454) 4.658 2.162 ( 2.019 0.000 -0.868) 2.197 2.195 ( 5.223 0.000 -4.041) 6.603 2.210 ( 0.067 0.000 -2.576) 2.576 2.236 ( 2.660 0.000 -1.687) 3.150 2.242 ( -0.502 0.000 0.340) 0.607 2.275 ( -4.156 0.000 -2.061) 4.639 2.288 ( -1.644 0.000 -4.783) 5.058 2.335 ( -0.939 0.000 0.325) 0.994 2.359 ( 1.868 0.000 0.531) 1.942 2.372 ( 1.728 0.000 -0.916) 1.955 2.403 ( 0.966 0.000 1.814) 2.056 2.414 ( -0.359 0.000 0.424) 0.555 2.485 ( -1.844 0.000 2.690) 3.262 2.506 ( -1.089 0.000 -3.304) 3.479 2.509 ( -0.750 0.000 -4.418) 4.482 2.536 ( -0.326 0.000 -1.890) 1.918 2.549 ( 6.015 0.000 0.412) 6.029 2.578 ( -3.198 0.000 -0.924) 3.328 2.611 ( -2.430 0.000 0.750) 2.543 2.625 ( -0.668 0.000 -1.494) 1.636 2.673 ( -3.775 0.000 -3.672) 5.266 2.705 ( -2.145 0.000 2.434) 3.244 2.711 ( -1.159 0.000 2.371) 2.639 2.724 ( 4.444 0.000 -2.704) 5.202 2.742 ( 0.105 0.000 -3.432) 3.433 2.802 ( 1.266 0.000 1.717) 2.133 2.826 ( -0.201 0.000 0.798) 0.823 2.894 ( 2.178 0.000 -0.612) 2.262 2.913 ( 0.876 0.000 -3.413) 3.524 2.938 ( 1.909 0.000 -2.808) 3.396 2.979 ( -0.533 0.000 0.900) 1.046 3.040 ( -2.408 0.000 1.675) 2.933 3.069 ( -3.180 0.000 1.375) 3.465 3.086 ( 4.063 0.000 0.416) 4.084 3.089 ( -1.833 0.000 -1.673) 2.482 3.190 ( -2.529 0.000 -0.232) 2.540 3.198 ( 1.455 0.000 -0.154) 1.463 3.308 ( 3.212 0.000 -0.980) 3.358 3.310 ( -0.166 0.000 0.982) 0.996 3.371 ( 5.364 0.000 -0.109) 5.365 3.384 ( 0.863 0.000 0.557) 1.027 3.402 ( -0.083 0.000 0.870) 0.874 3.437 ( -3.296 0.000 -0.129) 3.299 3.461 ( -1.503 0.000 1.563) 2.169 3.476 ( 2.783 0.000 -2.967) 4.068 3.731 ( 0.856 0.000 -0.173) 0.873 3.732 ( 0.845 0.000 -0.903) 1.237 3.734 ( -0.228 0.000 0.847) 0.877 3.758 ( -1.266 0.000 -0.262) 1.293 3.776 ( -0.166 0.000 3.224) 3.228 3.806 ( -0.876 0.000 1.389) 1.642 3.817 ( 0.825 0.000 0.957) 1.263 3.848 ( -0.253 0.000 0.218) 0.334 4.224 ( -0.084 0.000 1.549) 1.551 4.244 ( 0.156 0.000 1.300) 1.309 4.246 ( 0.514 0.000 -0.189) 0.547 4.275 ( -0.237 0.000 0.043) 0.241 4.284 ( -0.199 0.000 -0.483) 0.523 4.302 ( -0.517 0.000 0.077) 0.523 4.345 ( 1.088 0.000 0.565) 1.226 4.347 ( 0.251 0.000 -0.039) 0.254 4.354 ( 1.024 0.000 1.911) 2.168 4.409 ( -1.964 0.000 4.573) 4.977 4.507 ( 0.274 0.000 -3.335) 3.347 4.549 ( -0.294 0.000 0.338) 0.448 4.577 ( 0.026 0.000 1.204) 1.205 4.587 ( -0.088 0.000 -1.225) 1.228 4.613 ( -0.117 0.000 -3.188) 3.191 4.625 ( 0.100 0.000 -1.003) 1.008 4.727 ( -0.405 0.000 0.161) 0.436 4.738 ( 0.152 0.000 -0.640) 0.658 4.743 ( -0.240 0.000 -1.177) 1.201 4.778 ( -0.907 0.000 -0.921) 1.293 4.824 ( 0.562 0.000 0.299) 0.637 4.843 ( -0.734 0.000 1.022) 1.259 4.872 ( 0.516 0.000 -1.596) 1.678 4.875 ( 0.394 0.000 -0.652) 0.762 6.612 ( -0.161 0.000 0.196) 0.254 6.619 ( -0.157 0.000 -0.045) 0.164 6.642 ( 0.183 0.000 0.186) 0.261 6.644 ( 0.196 0.000 0.076) 0.210 6.743 ( -0.037 0.000 0.810) 0.810 6.771 ( 0.046 0.000 1.155) 1.155 6.782 ( 0.035 0.000 -0.695) 0.696 6.818 ( 0.017 0.000 -0.659) 0.659 12.288 ( -0.012 0.000 -0.583) 0.583 12.305 ( -0.757 0.000 -1.593) 1.764 12.365 ( 0.715 0.000 0.901) 1.150 12.397 ( -1.062 0.000 2.426) 2.649 12.403 ( 0.695 0.000 -0.204) 0.724 12.420 ( 2.741 0.000 -1.692) 3.221 12.435 ( 0.243 0.000 2.297) 2.310 12.483 ( -0.440 0.000 -1.477) 1.541 12.542 ( -0.050 0.000 -2.632) 2.632 12.550 ( -0.052 0.000 -0.090) 0.104 12.598 ( -0.329 0.000 1.655) 1.687 12.643 ( 1.311 0.000 -0.636) 1.457 12.646 ( -0.024 0.000 3.014) 3.014 12.784 ( -1.275 0.000 -1.013) 1.629 12.846 ( -1.396 0.000 -0.724) 1.572 12.861 ( 1.158 0.000 -1.766) 2.112 12.936 ( -5.302 0.000 4.517) 6.965 12.970 ( 1.969 0.000 -1.745) 2.631 13.061 ( 3.845 0.000 3.047) 4.906 13.152 ( 1.187 0.000 0.429) 1.262 13.180 ( -0.052 0.000 -0.935) 0.937 13.196 ( 0.033 0.000 -1.855) 1.856 13.231 ( -1.626 0.000 0.598) 1.733 13.270 ( -2.757 0.000 -0.527) 2.807 ======================= Grid point 23 (11/28) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( -2.836 0.000 6.043) 6.676 0.405 ( -8.263 0.000 10.429) 13.306 0.519 ( 10.726 0.000 6.276) 12.427 0.527 ( 6.095 0.000 -1.763) 6.344 0.555 ( -8.381 0.000 9.608) 12.749 0.750 ( -10.693 0.000 1.835) 10.849 0.792 ( -2.974 0.000 5.105) 5.909 0.816 ( -3.020 0.000 14.555) 14.865 0.857 ( -0.057 0.000 2.298) 2.299 0.873 ( -2.890 0.000 -0.358) 2.912 0.913 ( -4.980 0.000 3.651) 6.175 0.975 ( -1.219 0.000 1.054) 1.612 1.094 ( -0.076 0.000 -7.489) 7.489 1.103 ( -3.235 0.000 -2.777) 4.263 1.122 ( -0.124 0.000 -1.834) 1.838 1.206 ( -2.801 0.000 2.029) 3.459 1.212 ( -0.557 0.000 -5.801) 5.827 1.231 ( 13.073 0.000 5.008) 13.999 1.249 ( 3.652 0.000 -2.031) 4.179 1.314 ( 3.551 0.000 2.439) 4.308 1.379 ( -3.284 0.000 -0.397) 3.308 1.434 ( 4.117 0.000 5.238) 6.662 1.445 ( 0.609 0.000 -2.380) 2.456 1.491 ( 1.090 0.000 -0.765) 1.331 1.545 ( -0.448 0.000 2.830) 2.865 1.552 ( 1.689 0.000 -7.813) 7.994 1.580 ( 2.417 0.000 1.823) 3.027 1.582 ( 6.328 0.000 3.961) 7.465 1.604 ( 0.976 0.000 -0.694) 1.198 1.626 ( -4.607 0.000 4.108) 6.172 1.687 ( 1.251 0.000 1.789) 2.183 1.756 ( 0.231 0.000 -5.033) 5.039 1.788 ( 0.994 0.000 -1.210) 1.566 1.792 ( -2.333 0.000 0.967) 2.526 1.842 ( 0.551 0.000 0.149) 0.571 1.845 ( 3.430 0.000 -5.649) 6.609 1.867 ( -1.577 0.000 -1.105) 1.925 1.873 ( 1.512 0.000 4.519) 4.766 1.930 ( 1.184 0.000 1.111) 1.623 1.938 ( -3.214 0.000 -3.257) 4.576 1.963 ( 1.340 0.000 2.419) 2.766 2.022 ( -1.258 0.000 -0.140) 1.265 2.030 ( -0.645 0.000 -1.685) 1.805 2.043 ( -1.360 0.000 5.046) 5.226 2.080 ( -3.603 0.000 0.935) 3.722 2.146 ( -0.743 0.000 -0.403) 0.845 2.149 ( -0.190 0.000 0.202) 0.277 2.173 ( -1.076 0.000 1.640) 1.961 2.202 ( 0.538 0.000 -0.053) 0.540 2.233 ( 1.717 0.000 -1.311) 2.161 2.242 ( -1.954 0.000 1.522) 2.477 2.271 ( -0.496 0.000 -4.613) 4.639 2.290 ( 2.277 0.000 0.956) 2.469 2.319 ( 1.322 0.000 -0.955) 1.631 2.329 ( 2.667 0.000 -0.430) 2.702 2.381 ( 0.375 0.000 -1.846) 1.884 2.383 ( 3.505 0.000 -2.415) 4.256 2.398 ( -1.620 0.000 -1.860) 2.467 2.443 ( -4.183 0.000 0.106) 4.184 2.449 ( -2.891 0.000 -6.025) 6.683 2.468 ( 1.983 0.000 1.176) 2.305 2.501 ( -1.155 0.000 -3.107) 3.315 2.536 ( -0.073 0.000 1.517) 1.518 2.549 ( -0.143 0.000 -0.059) 0.155 2.557 ( 1.880 0.000 -3.852) 4.286 2.617 ( -0.365 0.000 -2.021) 2.054 2.618 ( -0.031 0.000 -1.323) 1.323 2.669 ( 3.339 0.000 -1.886) 3.834 2.690 ( 1.502 0.000 5.599) 5.797 2.706 ( 1.328 0.000 3.510) 3.753 2.747 ( 0.223 0.000 -4.446) 4.451 2.767 ( -0.612 0.000 0.015) 0.612 2.806 ( -0.846 0.000 2.803) 2.928 2.824 ( 0.414 0.000 -1.834) 1.880 2.895 ( -3.286 0.000 -4.286) 5.401 2.938 ( -2.983 0.000 0.117) 2.985 2.949 ( -0.955 0.000 -4.066) 4.176 2.956 ( -0.181 0.000 -0.098) 0.206 2.993 ( 1.045 0.000 1.148) 1.553 3.016 ( 0.702 0.000 2.073) 2.189 3.073 ( -2.866 0.000 3.723) 4.698 3.124 ( 2.789 0.000 -1.241) 3.053 3.205 ( -0.083 0.000 -0.132) 0.156 3.225 ( 2.499 0.000 -2.085) 3.255 3.282 ( -1.088 0.000 1.364) 1.744 3.313 ( -2.581 0.000 -0.539) 2.637 3.371 ( -3.679 0.000 -1.125) 3.847 3.392 ( -2.269 0.000 1.055) 2.502 3.421 ( -0.060 0.000 1.027) 1.028 3.425 ( 1.920 0.000 0.413) 1.964 3.438 ( 1.680 0.000 0.713) 1.825 3.516 ( 0.798 0.000 -2.396) 2.526 3.726 ( -0.475 0.000 -0.195) 0.514 3.732 ( -0.853 0.000 -0.870) 1.219 3.751 ( 0.983 0.000 1.311) 1.638 3.755 ( 1.002 0.000 -0.382) 1.072 3.764 ( -1.013 0.000 2.755) 2.935 3.806 ( 0.907 0.000 1.431) 1.694 3.826 ( -0.259 0.000 1.201) 1.228 3.846 ( 0.195 0.000 0.143) 0.242 4.224 ( 0.010 0.000 1.484) 1.484 4.242 ( -0.327 0.000 1.686) 1.718 4.263 ( 0.752 0.000 -0.070) 0.755 4.266 ( -0.422 0.000 -0.456) 0.622 4.281 ( -1.160 0.000 -0.128) 1.167 4.283 ( 0.224 0.000 -0.316) 0.387 4.328 ( -2.106 0.000 4.605) 5.064 4.353 ( -0.277 0.000 0.180) 0.331 4.354 ( 0.219 0.000 -0.040) 0.222 4.424 ( 2.011 0.000 2.990) 3.604 4.505 ( -0.357 0.000 -3.394) 3.413 4.548 ( 0.198 0.000 0.355) 0.407 4.577 ( -0.032 0.000 1.275) 1.275 4.590 ( 0.298 0.000 -1.111) 1.151 4.611 ( 0.032 0.000 -3.020) 3.021 4.625 ( -0.073 0.000 -1.262) 1.264 4.719 ( -0.124 0.000 -0.270) 0.297 4.741 ( 0.150 0.000 -1.055) 1.066 4.747 ( 0.457 0.000 -0.100) 0.468 4.775 ( 0.527 0.000 -1.618) 1.702 4.819 ( -0.676 0.000 0.519) 0.852 4.848 ( 0.775 0.000 0.767) 1.091 4.869 ( -0.463 0.000 -1.377) 1.453 4.889 ( 0.459 0.000 -1.046) 1.142 6.612 ( 0.214 0.000 0.227) 0.312 6.617 ( 0.026 0.000 -0.015) 0.030 6.641 ( -0.242 0.000 0.150) 0.285 6.644 ( -0.132 0.000 0.125) 0.181 6.743 ( 0.004 0.000 0.799) 0.799 6.772 ( -0.028 0.000 1.165) 1.165 6.782 ( -0.011 0.000 -0.685) 0.685 6.817 ( -0.031 0.000 -0.668) 0.668 12.285 ( -1.172 0.000 -1.614) 1.995 12.296 ( 0.641 0.000 -0.372) 0.741 12.362 ( -1.515 0.000 0.483) 1.590 12.364 ( -0.621 0.000 1.856) 1.957 12.406 ( 0.016 0.000 1.549) 1.549 12.424 ( -2.124 0.000 0.876) 2.298 12.458 ( 0.926 0.000 2.051) 2.250 12.478 ( 0.283 0.000 -1.783) 1.806 12.539 ( -0.111 0.000 -2.505) 2.508 12.562 ( 0.633 0.000 -0.682) 0.931 12.594 ( 0.074 0.000 0.812) 0.815 12.647 ( 0.090 0.000 3.149) 3.150 12.660 ( -0.402 0.000 -0.130) 0.423 12.775 ( 1.371 0.000 -0.475) 1.451 12.824 ( -0.725 0.000 -2.405) 2.512 12.865 ( -1.991 0.000 1.315) 2.386 12.899 ( 2.708 0.000 -0.480) 2.750 13.002 ( 0.504 0.000 -0.229) 0.554 13.133 ( -2.342 0.000 -0.860) 2.495 13.150 ( 4.355 0.000 2.427) 4.986 13.173 ( -0.758 0.000 -1.028) 1.277 13.189 ( 0.020 0.000 -1.188) 1.188 13.222 ( -1.349 0.000 0.849) 1.594 13.240 ( 1.653 0.000 0.491) 1.724 ======================= Grid point 24 (12/28) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 0.127 5.476 8.470) 10.087 0.491 ( 0.867 6.129 10.648) 12.316 0.529 ( -2.672 4.649 5.004) 7.334 0.613 ( 2.256 6.090 2.981) 7.146 0.654 ( 0.609 4.169 0.795) 4.287 0.773 ( -0.053 -0.943 2.220) 2.412 0.820 ( -1.569 2.735 8.249) 8.831 0.850 ( 0.836 8.058 -2.870) 8.595 0.892 ( -0.799 6.695 4.552) 8.136 0.917 ( 1.931 7.767 6.150) 10.094 0.968 ( 1.733 5.007 2.720) 5.956 1.006 ( -1.692 0.647 -1.986) 2.688 1.049 ( -1.379 3.780 -4.063) 5.718 1.117 ( -0.726 6.423 -1.858) 6.726 1.135 ( 0.190 5.755 2.560) 6.302 1.194 ( 1.424 -2.230 -5.194) 5.829 1.262 ( -0.153 2.739 1.106) 2.958 1.289 ( 1.828 -1.599 1.124) 2.676 1.305 ( -0.215 1.729 -1.340) 2.198 1.342 ( -3.530 -0.162 -3.734) 5.141 1.392 ( 0.354 0.269 4.269) 4.292 1.424 ( -3.313 0.048 -1.530) 3.650 1.499 ( 1.594 1.212 -1.769) 2.672 1.518 ( 0.316 3.196 0.922) 3.342 1.547 ( 3.566 3.982 -1.947) 5.689 1.570 ( -2.571 0.232 -0.944) 2.749 1.593 ( 1.517 1.476 6.793) 7.115 1.642 ( -2.187 0.081 -1.060) 2.432 1.684 ( 0.362 0.793 -1.549) 1.778 1.700 ( -2.229 3.857 -2.380) 5.050 1.750 ( 3.146 -1.858 1.693) 4.027 1.770 ( -2.168 0.064 -2.364) 3.208 1.788 ( 0.433 -1.484 -0.154) 1.554 1.811 ( 2.128 -0.080 1.078) 2.387 1.839 ( -0.614 4.259 0.501) 4.332 1.860 ( 4.300 -0.706 -0.480) 4.384 1.879 ( 1.253 1.646 1.018) 2.305 1.911 ( -0.859 0.616 1.238) 1.627 1.947 ( -0.214 1.376 2.144) 2.556 1.951 ( -0.414 3.691 -1.679) 4.076 1.972 ( 1.636 -0.882 1.676) 2.502 2.010 ( -4.425 3.272 2.092) 5.888 2.029 ( -0.397 -0.185 -0.329) 0.548 2.051 ( 1.969 0.422 1.375) 2.438 2.108 ( -0.143 -0.104 -1.891) 1.899 2.116 ( 0.448 4.730 -0.199) 4.756 2.143 ( -0.598 3.193 -1.562) 3.605 2.175 ( 0.832 0.870 -0.668) 1.376 2.206 ( -1.262 -0.560 1.112) 1.773 2.214 ( -2.570 0.345 0.757) 2.701 2.263 ( -1.636 4.293 -2.953) 5.461 2.303 ( 2.001 1.515 -0.890) 2.663 2.319 ( -1.121 1.354 -1.810) 2.523 2.323 ( -1.621 0.153 -4.843) 5.109 2.340 ( 0.352 0.457 -0.937) 1.100 2.380 ( 0.348 2.093 1.586) 2.649 2.396 ( -0.280 1.389 -0.410) 1.475 2.402 ( -0.099 -0.800 -1.236) 1.475 2.441 ( 0.866 1.058 0.679) 1.527 2.468 ( -1.553 1.486 0.920) 2.338 2.515 ( 0.931 -0.288 0.165) 0.988 2.530 ( 3.856 1.016 0.189) 3.992 2.551 ( -0.461 3.213 0.542) 3.291 2.568 ( -1.025 0.049 1.086) 1.494 2.601 ( 0.716 3.302 -3.469) 4.843 2.634 ( 1.180 0.834 -0.558) 1.549 2.648 ( 0.176 -0.278 -4.873) 4.884 2.672 ( 0.277 1.736 -1.037) 2.041 2.698 ( 1.402 2.019 -1.881) 3.096 2.736 ( -1.210 0.272 0.466) 1.325 2.781 ( -4.025 1.973 -1.002) 4.593 2.789 ( -1.738 2.287 0.651) 2.945 2.799 ( 1.015 1.600 -2.105) 2.832 2.840 ( 0.280 -0.992 0.845) 1.333 2.890 ( -0.631 1.070 0.197) 1.258 2.903 ( 3.641 0.866 0.050) 3.743 2.944 ( -2.044 2.660 -1.359) 3.619 2.975 ( 1.133 -1.409 3.038) 3.535 2.999 ( 1.835 0.916 1.525) 2.556 3.056 ( 2.017 -0.205 -0.722) 2.153 3.082 ( -3.588 -0.898 1.863) 4.141 3.096 ( 1.786 -0.149 0.669) 1.912 3.126 ( -0.421 -2.549 -1.077) 2.799 3.252 ( -0.431 0.827 -2.631) 2.791 3.290 ( -0.667 1.928 0.078) 2.042 3.313 ( 1.046 1.310 -0.121) 1.681 3.318 ( 0.530 0.079 1.808) 1.886 3.366 ( 0.634 0.477 0.016) 0.794 3.416 ( -0.955 0.274 0.656) 1.191 3.448 ( 0.933 -0.135 0.621) 1.129 3.465 ( 0.193 0.235 -0.376) 0.484 3.488 ( -1.852 -0.273 -0.189) 1.882 3.728 ( 0.333 0.925 -0.582) 1.143 3.749 ( -0.445 1.190 0.083) 1.274 3.760 ( -0.538 0.792 -0.114) 0.964 3.766 ( 0.479 0.583 0.316) 0.819 3.792 ( 0.343 2.442 0.812) 2.597 3.822 ( 0.070 1.597 0.782) 1.780 3.845 ( -0.811 1.105 1.249) 1.854 3.878 ( -0.333 1.963 0.269) 2.009 4.213 ( -0.450 -1.281 1.755) 2.219 4.223 ( 0.632 -0.466 1.370) 1.579 4.258 ( -0.384 -0.817 0.189) 0.922 4.262 ( -0.676 -0.358 0.146) 0.779 4.275 ( 0.695 -0.043 -0.412) 0.809 4.280 ( 0.967 -0.986 -0.142) 1.388 4.332 ( 0.473 0.364 2.688) 2.753 4.355 ( -0.310 0.741 0.323) 0.865 4.365 ( 0.027 0.753 0.223) 0.786 4.414 ( -0.461 -0.420 3.868) 3.918 4.499 ( -0.083 -0.484 -3.121) 3.159 4.549 ( 0.326 -0.017 0.233) 0.401 4.559 ( -0.171 -1.048 0.744) 1.297 4.578 ( -0.315 -1.819 -1.177) 2.189 4.606 ( -0.508 -0.839 -2.432) 2.622 4.609 ( 0.853 -0.148 -2.051) 2.226 4.730 ( 0.596 0.135 -0.380) 0.719 4.734 ( -0.529 -0.987 -0.268) 1.152 4.750 ( 0.687 -0.442 -0.758) 1.115 4.765 ( -0.160 -1.669 -1.145) 2.031 4.810 ( 0.096 -0.385 1.376) 1.432 4.824 ( 0.029 -1.650 0.992) 1.926 4.875 ( -0.595 0.271 -1.017) 1.209 4.881 ( -0.061 -0.305 -0.732) 0.795 6.603 ( -0.040 -1.110 0.227) 1.134 6.607 ( 0.060 -1.028 0.235) 1.056 6.627 ( 0.090 -0.966 0.137) 0.979 6.636 ( -0.075 -0.570 -0.089) 0.582 6.746 ( 0.017 0.285 0.711) 0.767 6.773 ( -0.020 0.151 0.962) 0.974 6.782 ( 0.007 0.041 -0.536) 0.538 6.815 ( 0.010 -0.199 -0.616) 0.647 12.250 ( 1.056 -3.160 -0.393) 3.355 12.261 ( -0.547 -3.097 -0.460) 3.179 12.308 ( -1.042 -3.640 1.186) 3.968 12.329 ( 1.365 -3.184 0.129) 3.467 12.383 ( -0.063 -0.595 2.316) 2.393 12.405 ( -0.849 -2.444 2.313) 3.471 12.429 ( 0.667 0.111 2.722) 2.805 12.479 ( -0.074 -0.327 -0.958) 1.015 12.500 ( 0.188 -2.552 -0.181) 2.565 12.574 ( -0.278 -1.140 1.025) 1.558 12.584 ( 0.186 0.844 -2.064) 2.238 12.651 ( -0.330 0.818 -0.049) 0.884 12.683 ( -0.460 1.894 1.299) 2.342 12.773 ( 0.365 -2.147 -0.534) 2.242 12.841 ( 2.020 0.236 -1.209) 2.366 12.874 ( -0.245 -0.095 -3.817) 3.826 12.919 ( 2.101 -3.354 2.489) 4.675 12.978 ( -2.755 -0.768 0.009) 2.860 13.039 ( -3.368 -2.796 1.195) 4.538 13.112 ( 0.902 -0.860 -0.830) 1.497 13.156 ( 0.599 -1.931 0.288) 2.042 13.189 ( -0.688 -0.064 -1.262) 1.439 13.240 ( 1.336 0.007 0.702) 1.509 13.306 ( 0.174 1.160 -2.997) 3.218 ======================= Grid point 25 (13/28) ======================= q-point: ( 0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 7.411 5.804 3.110) 9.914 0.527 ( 0.536 7.031 6.734) 9.751 0.553 ( 4.693 10.366 5.178) 12.502 0.610 ( -4.267 1.475 6.161) 7.638 0.733 ( 2.701 2.804 2.565) 4.662 0.759 ( -3.319 3.528 8.331) 9.638 0.827 ( 5.370 1.836 -1.613) 5.900 0.844 ( -1.005 1.460 -1.315) 2.207 0.928 ( 1.113 6.195 -3.379) 7.144 0.968 ( 6.911 6.074 7.079) 11.609 1.001 ( 2.954 5.104 1.827) 6.174 1.038 ( -2.528 3.802 -3.489) 5.746 1.057 ( 3.486 3.910 1.923) 5.581 1.087 ( 1.594 3.162 0.020) 3.541 1.164 ( 1.768 3.042 -1.221) 3.725 1.206 ( -4.756 1.776 0.070) 5.077 1.240 ( -1.162 1.154 -5.794) 6.021 1.272 ( 0.757 -0.677 1.515) 1.824 1.299 ( -0.243 -0.434 0.966) 1.087 1.309 ( -1.662 2.187 -0.011) 2.747 1.361 ( 1.113 3.832 2.636) 4.782 1.412 ( -0.331 1.097 2.355) 2.619 1.461 ( -4.335 0.730 2.482) 5.048 1.508 ( -1.713 0.520 -0.688) 1.918 1.529 ( -1.802 1.866 0.087) 2.595 1.564 ( -2.787 4.244 0.914) 5.159 1.576 ( -4.090 2.431 1.890) 5.119 1.613 ( -0.456 1.795 -3.235) 3.728 1.649 ( -0.216 3.863 2.377) 4.541 1.690 ( 2.878 -0.670 -1.965) 3.549 1.722 ( -0.362 -0.026 -2.684) 2.708 1.743 ( -2.689 -1.093 0.687) 2.983 1.780 ( -2.223 -0.566 0.091) 2.296 1.828 ( -2.317 2.189 -0.272) 3.199 1.843 ( -0.445 -2.764 -0.686) 2.883 1.856 ( 0.928 3.574 -2.156) 4.276 1.892 ( -0.447 1.158 1.002) 1.595 1.915 ( -0.659 2.174 2.964) 3.735 1.938 ( 0.957 3.292 2.781) 4.414 1.959 ( 0.815 -1.365 0.380) 1.635 1.980 ( 0.168 0.143 1.295) 1.314 2.018 ( 2.111 -0.576 1.259) 2.524 2.026 ( -0.468 -0.818 1.633) 1.885 2.081 ( 1.231 0.455 -1.547) 2.029 2.091 ( -0.557 1.048 2.648) 2.902 2.115 ( 0.109 1.948 -1.413) 2.409 2.155 ( -3.175 -0.491 1.846) 3.706 2.174 ( 0.534 3.839 0.161) 3.879 2.212 ( 4.427 1.837 -5.355) 7.187 2.230 ( 3.004 1.868 -4.326) 5.588 2.263 ( 0.971 2.393 -2.004) 3.269 2.270 ( -2.949 0.911 -3.089) 4.367 2.296 ( 1.028 1.911 -3.573) 4.180 2.341 ( -0.113 4.199 -1.589) 4.491 2.358 ( 0.280 0.645 -2.549) 2.645 2.380 ( -0.599 -0.359 0.622) 0.935 2.400 ( -0.721 2.297 0.948) 2.587 2.417 ( 0.653 2.542 0.681) 2.712 2.435 ( 1.915 -1.321 0.357) 2.354 2.463 ( 0.042 0.645 2.228) 2.320 2.505 ( -1.004 0.533 -1.219) 1.667 2.536 ( -1.700 1.895 -2.581) 3.625 2.549 ( -0.811 1.175 0.686) 1.584 2.575 ( 1.772 1.203 1.014) 2.370 2.601 ( -2.590 3.178 -1.153) 4.259 2.608 ( -0.312 -0.437 -1.191) 1.307 2.629 ( 0.049 2.669 -0.287) 2.685 2.702 ( -2.514 1.745 -0.615) 3.121 2.708 ( 0.810 0.145 0.582) 1.008 2.732 ( -0.348 0.144 -2.630) 2.657 2.741 ( -0.834 2.897 0.798) 3.118 2.768 ( 1.084 3.428 -1.756) 4.001 2.803 ( -0.336 -0.941 0.529) 1.130 2.859 ( 2.555 2.842 0.361) 3.839 2.893 ( 0.138 0.447 -1.799) 1.859 2.941 ( -0.326 -2.396 -0.613) 2.495 2.948 ( 1.137 -0.243 -0.820) 1.423 2.986 ( 0.185 1.033 1.064) 1.494 3.007 ( -0.622 -1.561 1.722) 2.406 3.013 ( 0.247 2.167 2.151) 3.064 3.079 ( -0.022 0.321 -0.612) 0.691 3.143 ( 1.775 0.466 -1.810) 2.578 3.162 ( 1.466 -2.278 -0.238) 2.719 3.194 ( -4.300 0.707 0.210) 4.363 3.292 ( 1.120 0.044 0.862) 1.414 3.351 ( 0.780 1.210 -0.491) 1.521 3.365 ( 2.917 -0.104 -0.281) 2.932 3.395 ( 0.916 0.563 2.071) 2.334 3.395 ( 0.962 -0.624 0.131) 1.154 3.431 ( -2.642 0.421 -0.427) 2.710 3.453 ( -1.426 -0.283 0.687) 1.608 3.486 ( 1.593 0.597 -1.729) 2.425 3.736 ( 0.161 0.813 -0.187) 0.849 3.744 ( -0.291 0.251 -0.302) 0.489 3.749 ( 0.119 1.132 0.068) 1.141 3.769 ( -0.101 1.048 0.453) 1.146 3.796 ( -0.214 2.219 0.866) 2.392 3.825 ( -0.152 1.248 1.033) 1.627 3.833 ( 0.499 1.762 1.068) 2.120 3.882 ( 0.435 2.348 -0.009) 2.388 4.208 ( 0.036 -1.210 1.446) 1.886 4.231 ( -0.078 -0.592 1.276) 1.408 4.245 ( -0.130 -0.229 0.122) 0.290 4.265 ( 0.203 -1.950 -0.254) 1.977 4.284 ( -0.046 -0.073 -0.193) 0.212 4.296 ( 0.324 -0.583 -0.150) 0.684 4.348 ( 0.634 -0.134 0.992) 1.185 4.355 ( 0.191 0.541 1.535) 1.639 4.367 ( 0.108 0.841 0.614) 1.047 4.399 ( -0.516 0.042 4.086) 4.119 4.505 ( 0.527 -0.414 -3.023) 3.096 4.545 ( -0.597 -0.685 0.550) 1.063 4.557 ( 0.016 -0.857 0.019) 0.857 4.576 ( 0.250 -0.599 -1.054) 1.237 4.596 ( -0.552 -1.244 -1.547) 2.061 4.619 ( 0.169 -0.315 -2.479) 2.505 4.720 ( -0.600 -0.790 -0.747) 1.241 4.739 ( -0.906 -0.703 -1.102) 1.590 4.743 ( 0.493 0.445 -0.292) 0.726 4.764 ( -0.493 -0.841 -0.262) 1.010 4.805 ( -0.000 -1.312 1.386) 1.909 4.821 ( -0.303 -1.430 1.295) 1.953 4.875 ( 0.336 -0.172 -1.328) 1.381 4.882 ( 0.174 0.074 -1.034) 1.052 6.601 ( -0.092 -0.981 0.233) 1.013 6.606 ( -0.125 -1.071 0.189) 1.095 6.631 ( 0.151 -0.988 0.132) 1.008 6.637 ( 0.130 -0.666 -0.065) 0.682 6.746 ( -0.027 0.285 0.728) 0.782 6.773 ( 0.039 0.146 0.943) 0.955 6.783 ( 0.024 0.042 -0.553) 0.555 6.816 ( 0.013 -0.212 -0.611) 0.647 12.254 ( 0.053 -2.848 -0.318) 2.867 12.262 ( -0.355 -3.647 -1.037) 3.808 12.314 ( 1.457 -4.678 0.566) 4.932 12.351 ( -0.162 -4.218 -0.072) 4.222 12.381 ( -0.234 -2.044 1.804) 2.736 12.390 ( 0.436 -0.569 3.030) 3.114 12.428 ( -0.648 -0.097 2.536) 2.619 12.491 ( 1.155 -0.897 -0.336) 1.500 12.515 ( 0.613 -1.303 -0.717) 1.609 12.555 ( -1.204 0.067 -2.374) 2.662 12.584 ( -0.004 -0.852 0.572) 1.026 12.661 ( 1.335 0.963 -0.656) 1.772 12.674 ( -0.521 2.454 1.415) 2.880 12.792 ( 1.304 -1.641 -0.936) 2.295 12.824 ( -2.861 -2.383 -0.764) 3.801 12.868 ( -1.693 0.924 -1.528) 2.461 12.896 ( -1.898 -2.257 3.182) 4.338 12.976 ( 1.722 -0.053 -2.299) 2.873 13.030 ( 2.724 -2.576 3.174) 4.912 13.138 ( 1.070 -0.922 0.142) 1.420 13.167 ( -0.655 -0.290 -0.518) 0.884 13.167 ( -0.660 -2.759 -0.462) 2.874 13.251 ( 0.111 1.187 -0.805) 1.439 13.288 ( -1.565 1.529 -2.441) 3.278 ======================= Grid point 26 (14/28) ======================= q-point: (-0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( -7.986 2.668 6.289) 10.510 0.517 ( -1.931 1.993 9.812) 10.197 0.565 ( 1.627 12.171 2.248) 12.484 0.653 ( -2.733 7.604 3.871) 8.960 0.687 ( 4.027 3.198 3.888) 6.447 0.730 ( -4.760 2.407 4.189) 6.782 0.820 ( -0.504 3.221 2.373) 4.033 0.897 ( 1.075 4.290 -1.155) 4.571 0.914 ( -5.424 3.358 0.054) 6.380 0.944 ( -3.413 5.264 -0.814) 6.326 0.987 ( -1.712 3.315 1.283) 3.945 1.039 ( -0.953 -0.798 -2.360) 2.668 1.095 ( -3.881 5.468 1.873) 6.962 1.119 ( 0.642 4.217 1.196) 4.430 1.156 ( 0.739 2.681 -0.097) 2.782 1.180 ( -3.577 1.812 0.192) 4.015 1.228 ( 3.526 2.465 0.069) 4.303 1.286 ( -0.446 5.419 1.414) 5.618 1.307 ( 4.547 1.073 -0.290) 4.681 1.323 ( -0.745 1.109 -2.689) 3.002 1.363 ( 3.291 -1.385 -1.489) 3.869 1.455 ( 0.645 0.686 0.242) 0.973 1.466 ( 4.047 2.985 6.862) 8.507 1.482 ( 0.335 0.510 -1.966) 2.058 1.511 ( 0.834 3.437 0.702) 3.606 1.535 ( 1.487 1.789 0.993) 2.530 1.584 ( 4.934 0.844 1.494) 5.224 1.621 ( 0.753 0.806 -0.358) 1.160 1.663 ( -0.026 4.154 0.823) 4.234 1.682 ( 0.537 1.436 1.014) 1.838 1.728 ( 1.143 -0.550 -1.904) 2.287 1.755 ( -0.600 2.465 -1.967) 3.210 1.772 ( 1.963 -0.502 -1.375) 2.449 1.776 ( -0.672 -0.394 -2.622) 2.736 1.829 ( -0.541 -2.606 1.072) 2.869 1.852 ( -0.825 4.671 1.550) 4.990 1.885 ( -0.421 1.135 0.889) 1.502 1.915 ( -1.253 2.742 1.814) 3.518 1.938 ( 0.851 -1.201 1.889) 2.394 1.950 ( -0.545 -0.299 -0.413) 0.746 2.010 ( 1.285 1.821 -0.122) 2.232 2.024 ( 0.059 -1.842 2.777) 3.333 2.054 ( -0.702 3.281 -0.298) 3.368 2.062 ( -0.949 3.499 0.160) 3.629 2.091 ( -1.611 -0.044 0.290) 1.638 2.107 ( -0.841 -1.209 -1.908) 2.410 2.145 ( 2.920 -0.379 -0.559) 2.997 2.179 ( -0.983 4.986 1.066) 5.193 2.215 ( -0.150 0.032 0.646) 0.664 2.248 ( 1.995 0.186 -2.260) 3.020 2.275 ( 0.096 3.097 -2.334) 3.880 2.305 ( 0.744 2.710 -3.417) 4.425 2.319 ( -4.652 2.350 -2.083) 5.612 2.330 ( 1.816 -0.710 -1.461) 2.436 2.349 ( 0.791 2.107 -0.636) 2.338 2.376 ( 0.065 0.172 -4.771) 4.775 2.400 ( -0.103 1.418 1.167) 1.840 2.410 ( -0.438 -2.595 -2.397) 3.560 2.442 ( -1.033 1.976 0.889) 2.401 2.470 ( 1.732 2.690 -1.529) 3.546 2.496 ( -0.824 1.853 1.550) 2.552 2.524 ( -1.907 1.719 -0.557) 2.627 2.551 ( -1.002 2.228 0.344) 2.467 2.563 ( 3.210 1.890 -2.586) 4.535 2.582 ( 0.519 1.802 1.477) 2.387 2.594 ( 0.222 -1.032 -2.037) 2.294 2.638 ( -2.515 3.155 -0.754) 4.105 2.672 ( 0.889 1.657 -0.476) 1.940 2.724 ( -0.042 0.127 -0.789) 0.800 2.738 ( 2.279 1.768 0.845) 3.005 2.755 ( 2.014 -0.298 1.484) 2.519 2.777 ( 1.127 1.696 -0.189) 2.045 2.808 ( 1.061 1.841 1.109) 2.397 2.867 ( -2.127 0.984 -1.710) 2.901 2.884 ( -3.654 -0.754 -0.587) 3.777 2.933 ( -1.879 -0.812 -0.470) 2.100 2.955 ( 0.954 -0.354 0.815) 1.304 2.961 ( 1.717 0.221 -1.524) 2.307 3.006 ( -1.141 3.221 -0.167) 3.421 3.036 ( -1.457 2.895 0.241) 3.250 3.079 ( -1.733 0.712 2.869) 3.427 3.101 ( 1.638 -0.675 -0.629) 1.880 3.168 ( -1.273 -2.389 0.650) 2.784 3.218 ( 3.235 -0.752 -2.320) 4.051 3.305 ( -0.336 0.202 1.513) 1.563 3.311 ( -1.980 0.776 -0.474) 2.179 3.355 ( -3.094 -0.972 -0.560) 3.291 3.395 ( -2.356 0.252 1.031) 2.584 3.419 ( 0.150 -0.244 0.476) 0.555 3.426 ( 1.449 0.228 0.706) 1.628 3.449 ( 1.870 1.182 0.258) 2.227 3.505 ( 0.161 -0.570 -1.094) 1.244 3.728 ( -0.389 0.786 -0.187) 0.896 3.749 ( 0.576 0.101 -0.318) 0.666 3.759 ( 0.381 1.035 -0.448) 1.191 3.764 ( -0.280 0.876 0.933) 1.310 3.790 ( -0.166 2.933 0.124) 2.940 3.830 ( -0.454 1.984 1.503) 2.530 3.838 ( 0.815 0.881 0.818) 1.453 3.888 ( -0.056 2.294 -0.135) 2.299 4.211 ( 0.224 -1.167 1.375) 1.817 4.225 ( -0.391 -0.974 1.297) 1.669 4.251 ( 0.577 -0.432 0.528) 0.894 4.268 ( 0.284 -1.524 -0.351) 1.590 4.276 ( -0.637 -0.212 -0.568) 0.879 4.287 ( -1.166 0.176 0.115) 1.184 4.337 ( -1.006 0.610 3.019) 3.240 4.362 ( -0.111 0.215 0.905) 0.937 4.363 ( 0.091 0.692 -0.018) 0.698 4.410 ( 0.832 -0.361 3.433) 3.551 4.507 ( -0.437 -0.260 -3.015) 3.058 4.541 ( 0.301 -0.621 0.266) 0.740 4.559 ( 0.130 -0.610 0.439) 0.763 4.586 ( -0.506 -2.012 -1.139) 2.367 4.589 ( 1.055 -0.019 -1.568) 1.890 4.616 ( -0.406 -0.403 -2.319) 2.389 4.720 ( 0.536 -0.458 -0.926) 1.164 4.727 ( 0.108 -0.771 -0.845) 1.149 4.746 ( -0.155 -0.054 -0.019) 0.165 4.765 ( 0.397 -0.915 -0.699) 1.217 4.805 ( 0.001 -0.936 1.163) 1.493 4.821 ( 0.258 -1.649 1.173) 2.040 4.879 ( 0.079 -0.104 -1.116) 1.124 4.885 ( 0.026 -0.210 -1.079) 1.100 6.602 ( 0.134 -1.011 0.243) 1.049 6.605 ( 0.058 -1.004 0.194) 1.024 6.629 ( -0.238 -1.000 0.101) 1.033 6.638 ( -0.058 -0.664 -0.023) 0.667 6.746 ( 0.006 0.298 0.722) 0.781 6.773 ( -0.026 0.141 0.955) 0.965 6.782 ( -0.027 0.022 -0.548) 0.549 6.816 ( -0.019 -0.202 -0.617) 0.650 12.248 ( -0.667 -3.142 -0.693) 3.286 12.263 ( 0.455 -2.929 -0.249) 2.974 12.322 ( -0.918 -3.987 0.136) 4.093 12.331 ( -0.677 -3.673 0.621) 3.786 12.388 ( -0.169 -1.819 2.666) 3.232 12.405 ( 1.019 -2.063 1.864) 2.961 12.415 ( -0.215 -0.020 2.592) 2.601 12.492 ( -1.398 0.607 -1.616) 2.222 12.506 ( -0.234 -2.890 -0.041) 2.900 12.562 ( 1.153 -0.786 -0.938) 1.681 12.584 ( -0.091 0.143 -0.217) 0.275 12.662 ( -0.645 1.717 0.334) 1.865 12.685 ( 0.594 1.499 0.580) 1.714 12.778 ( -0.849 -3.519 0.712) 3.689 12.812 ( 0.084 1.398 0.019) 1.401 12.855 ( 1.857 -2.408 -1.854) 3.561 12.887 ( 0.312 0.212 -0.605) 0.713 13.008 ( 0.742 0.075 -0.892) 1.163 13.078 ( 0.418 -5.410 3.265) 6.333 13.116 ( -1.576 -1.971 -0.739) 2.630 13.150 ( -0.088 -0.976 -0.174) 0.995 13.184 ( 1.285 0.430 -0.234) 1.375 13.234 ( -1.552 0.806 -1.020) 2.025 13.286 ( 1.373 2.204 -2.259) 3.442 ======================= Grid point 27 (15/28) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 3.072 1.955 4.113) 5.493 0.485 ( 1.839 1.202 3.781) 4.373 0.579 ( -0.210 -3.869 5.015) 6.338 0.664 ( -1.456 2.564 2.171) 3.662 0.760 ( -2.198 2.195 -0.348) 3.126 0.809 ( -3.390 4.992 3.281) 6.869 0.855 ( 1.466 2.222 0.018) 2.662 0.902 ( 1.665 0.351 1.077) 2.014 1.001 ( 0.265 -1.517 0.917) 1.793 1.059 ( -2.493 3.790 -2.170) 5.029 1.070 ( 2.186 6.620 -2.099) 7.281 1.092 ( 1.400 5.122 -2.531) 5.882 1.106 ( -1.076 1.224 -1.641) 2.313 1.148 ( 1.783 5.281 -1.463) 5.762 1.205 ( 0.943 2.078 -1.791) 2.900 1.265 ( -1.181 1.779 0.858) 2.301 1.321 ( 1.730 0.371 0.997) 2.031 1.333 ( -2.783 4.598 0.609) 5.409 1.373 ( -4.002 3.118 -4.409) 6.722 1.408 ( 1.025 5.102 2.148) 5.630 1.450 ( -1.170 2.283 -0.708) 2.662 1.466 ( 0.891 5.512 2.346) 6.057 1.531 ( 0.908 -1.343 -1.739) 2.377 1.566 ( 2.968 3.461 2.987) 5.451 1.571 ( 0.246 -0.122 1.293) 1.321 1.618 ( -0.549 1.633 0.436) 1.777 1.647 ( -0.679 3.292 -0.554) 3.407 1.682 ( 2.280 2.689 0.676) 3.590 1.697 ( -3.197 1.675 -1.337) 3.849 1.732 ( 3.097 -0.603 -0.353) 3.175 1.746 ( 1.555 1.914 -0.125) 2.469 1.762 ( -0.565 -1.151 0.781) 1.502 1.801 ( -0.652 0.292 -0.629) 0.952 1.821 ( -0.063 0.824 0.274) 0.870 1.841 ( 0.754 0.528 1.107) 1.439 1.863 ( 0.437 -0.406 1.637) 1.743 1.899 ( -0.433 -1.061 -0.149) 1.156 1.941 ( -1.955 3.108 -1.983) 4.173 1.957 ( 0.364 0.428 0.919) 1.077 1.985 ( -3.822 0.791 -1.240) 4.095 2.020 ( 1.098 -0.279 0.738) 1.352 2.034 ( 0.854 2.480 1.095) 2.843 2.057 ( -1.431 3.247 0.569) 3.594 2.107 ( 0.640 2.244 -0.940) 2.516 2.136 ( -7.216 2.954 -0.052) 7.797 2.177 ( 2.476 -0.601 0.488) 2.594 2.184 ( -0.254 1.690 0.456) 1.768 2.217 ( 0.333 2.950 -1.132) 3.177 2.232 ( 2.694 5.221 -0.161) 5.877 2.248 ( 2.119 1.493 0.839) 2.725 2.297 ( -0.346 -0.347 -1.255) 1.347 2.323 ( -1.901 1.814 -3.007) 3.994 2.344 ( -1.065 -0.434 -0.807) 1.405 2.347 ( 1.651 1.659 -0.850) 2.490 2.391 ( 0.674 1.905 -4.665) 5.084 2.395 ( 1.917 2.516 1.399) 3.459 2.428 ( 0.095 5.955 -2.802) 6.582 2.456 ( 0.865 -0.448 -1.470) 1.764 2.471 ( 1.140 1.972 0.718) 2.389 2.501 ( -2.799 2.678 1.498) 4.154 2.534 ( 1.402 0.476 2.211) 2.661 2.548 ( -0.404 2.253 2.765) 3.590 2.594 ( 0.820 0.363 -0.136) 0.907 2.616 ( -2.027 3.182 1.573) 4.088 2.642 ( 1.267 0.469 -1.678) 2.154 2.667 ( -0.552 1.869 -1.065) 2.221 2.685 ( 1.451 3.178 -1.602) 3.843 2.713 ( 0.203 1.203 1.002) 1.579 2.749 ( 0.078 2.367 -0.151) 2.373 2.766 ( 1.701 1.486 -2.580) 3.429 2.785 ( -3.807 1.052 -0.174) 3.953 2.813 ( 1.998 1.669 -1.433) 2.972 2.848 ( -0.108 2.285 0.126) 2.291 2.853 ( 0.256 0.140 2.520) 2.537 2.883 ( -0.676 2.304 3.966) 4.636 2.914 ( -0.196 -1.312 2.398) 2.741 2.974 ( -0.932 2.944 -0.826) 3.196 3.012 ( -0.320 3.324 -1.059) 3.503 3.050 ( -0.248 -0.885 -1.997) 2.199 3.067 ( 1.380 -1.769 -0.960) 2.441 3.074 ( -1.753 -0.470 0.250) 1.832 3.082 ( 0.747 2.514 -0.474) 2.665 3.110 ( -0.531 1.242 2.385) 2.741 3.230 ( 0.346 -1.686 -0.189) 1.731 3.314 ( 1.386 0.066 -0.479) 1.468 3.322 ( -0.251 1.453 -1.217) 1.911 3.352 ( 0.641 1.732 1.523) 2.394 3.376 ( 0.182 0.240 0.225) 0.377 3.415 ( -0.965 -0.652 0.819) 1.424 3.461 ( 0.309 0.981 0.888) 1.359 3.475 ( 0.249 0.577 -0.987) 1.170 3.492 ( -0.814 0.695 -0.229) 1.094 3.748 ( 0.115 0.843 -0.539) 1.007 3.763 ( 0.197 0.415 -0.225) 0.511 3.766 ( -0.177 -0.057 0.100) 0.211 3.784 ( -0.044 0.539 -0.549) 0.771 3.852 ( 0.223 1.907 -0.263) 1.938 3.860 ( -0.421 1.168 1.345) 1.831 3.863 ( -0.266 1.474 -0.148) 1.505 3.912 ( 0.082 1.065 -0.381) 1.134 4.194 ( -0.357 -1.730 0.633) 1.876 4.204 ( 0.838 -0.710 0.915) 1.430 4.213 ( -0.399 -3.171 0.359) 3.216 4.245 ( -0.621 -0.601 0.353) 0.933 4.259 ( 0.660 -0.176 0.028) 0.684 4.276 ( 0.036 -0.292 0.067) 0.301 4.317 ( -0.278 -2.397 0.802) 2.543 4.352 ( -0.060 -2.897 -0.715) 2.985 4.375 ( 0.371 1.696 1.844) 2.532 4.420 ( -0.093 0.880 2.380) 2.539 4.488 ( -0.101 -0.121 -1.927) 1.933 4.530 ( 0.038 -0.544 -0.878) 1.033 4.562 ( -0.125 1.547 0.626) 1.674 4.588 ( -0.060 0.529 -0.902) 1.048 4.607 ( -0.028 2.512 -0.927) 2.678 4.624 ( 0.191 1.373 -1.457) 2.012 4.715 ( -0.685 -0.554 -0.146) 0.893 4.723 ( 1.198 -1.009 -0.762) 1.742 4.734 ( 0.260 -0.551 -0.644) 0.886 4.736 ( -0.496 -0.542 -0.350) 0.814 4.793 ( 0.091 -1.185 1.634) 2.020 4.803 ( 0.004 -0.524 1.725) 1.803 4.859 ( 0.084 -1.530 -1.128) 1.902 4.869 ( -0.307 -1.066 -0.877) 1.414 6.575 ( 0.028 -1.339 0.289) 1.370 6.581 ( -0.042 -1.321 0.354) 1.368 6.603 ( 0.060 -1.143 0.134) 1.152 6.617 ( -0.040 -1.111 -0.231) 1.135 6.755 ( 0.000 0.536 0.509) 0.739 6.776 ( -0.010 0.090 0.465) 0.474 6.783 ( 0.019 0.050 -0.239) 0.244 6.808 ( -0.001 -0.556 -0.472) 0.729 12.171 ( 0.321 -3.836 -0.075) 3.850 12.185 ( -0.270 -3.635 -0.189) 3.650 12.211 ( -0.458 -4.893 1.170) 5.052 12.244 ( 0.505 -4.689 0.004) 4.716 12.346 ( -0.343 -2.108 3.010) 3.691 12.365 ( 0.155 -1.251 3.058) 3.308 12.431 ( 0.229 -1.055 1.763) 2.067 12.465 ( -1.038 0.988 0.190) 1.445 12.487 ( 1.233 0.196 -1.568) 2.004 12.543 ( 0.312 -1.103 1.448) 1.847 12.592 ( -0.592 -0.620 -2.258) 2.415 12.654 ( -0.043 -1.454 -0.318) 1.489 12.702 ( 0.047 -0.562 0.435) 0.712 12.729 ( 0.720 -0.853 0.905) 1.437 12.812 ( -1.563 -2.804 -1.259) 3.448 12.837 ( 2.198 -2.117 -2.950) 4.244 12.880 ( -0.994 -0.658 1.675) 2.056 12.913 ( -0.720 -3.426 1.837) 3.953 13.027 ( -0.329 0.203 -1.517) 1.566 13.080 ( 1.163 -2.272 -2.311) 3.443 13.135 ( 0.031 0.457 1.184) 1.269 13.188 ( -1.695 -0.045 -1.389) 2.192 13.260 ( 1.119 1.508 0.246) 1.894 13.322 ( 0.013 0.319 -2.409) 2.430 ======================= Grid point 28 (16/28) ======================= q-point: ( 0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 2.413 -2.278 1.541) 3.659 0.573 ( 1.995 3.549 1.532) 4.350 0.637 ( 4.402 0.863 8.334) 9.465 0.670 ( 1.058 -0.985 5.127) 5.327 0.761 ( -0.068 6.337 0.182) 6.340 0.827 ( 5.761 0.585 -3.772) 6.910 0.907 ( 2.803 1.908 1.096) 3.563 0.941 ( 2.896 5.050 -0.076) 5.822 0.996 ( -0.809 -1.351 -0.424) 1.630 1.017 ( -2.118 1.843 -0.473) 2.847 1.070 ( -0.797 4.601 -1.305) 4.848 1.106 ( 1.450 2.208 2.709) 3.783 1.120 ( -0.987 5.267 -2.386) 5.866 1.149 ( 0.272 2.601 -4.359) 5.084 1.219 ( -2.019 3.372 -2.577) 4.700 1.250 ( -0.219 1.718 -1.765) 2.473 1.270 ( -3.260 1.998 1.063) 3.969 1.299 ( 2.707 3.245 -2.362) 4.841 1.359 ( -0.958 1.323 -0.627) 1.750 1.406 ( -0.109 3.947 -1.329) 4.167 1.443 ( -1.159 2.232 1.636) 3.000 1.480 ( 1.635 3.526 5.977) 7.130 1.512 ( -1.386 1.709 2.712) 3.492 1.533 ( -3.386 1.208 0.804) 3.683 1.602 ( -3.959 2.968 -0.229) 4.953 1.611 ( 1.348 1.197 -0.670) 1.923 1.641 ( 0.746 0.319 -1.596) 1.791 1.688 ( 2.111 6.332 -0.191) 6.677 1.711 ( 1.664 2.125 1.059) 2.900 1.734 ( -0.296 4.239 -2.142) 4.759 1.747 ( -4.053 1.542 2.380) 4.947 1.765 ( -0.365 2.033 -0.114) 2.069 1.769 ( -2.502 0.281 2.563) 3.592 1.786 ( -0.551 0.774 0.424) 1.040 1.843 ( -0.528 -0.799 -1.396) 1.693 1.881 ( 1.080 0.757 2.476) 2.805 1.908 ( -0.779 -1.969 -3.014) 3.684 1.914 ( 2.115 -1.663 0.601) 2.756 1.941 ( 0.057 1.065 0.848) 1.363 1.961 ( -1.219 -1.492 2.634) 3.263 1.988 ( -0.626 -1.474 0.715) 1.754 2.020 ( -1.175 4.437 -0.099) 4.591 2.049 ( 0.253 0.219 -1.091) 1.141 2.096 ( 2.779 3.461 1.428) 4.662 2.121 ( -0.192 4.177 -0.010) 4.182 2.147 ( -2.982 0.664 1.089) 3.243 2.214 ( 0.384 1.063 -1.499) 1.877 2.249 ( 0.610 1.862 -2.179) 2.930 2.259 ( 1.820 4.282 1.559) 4.907 2.268 ( 1.058 1.095 -3.900) 4.187 2.308 ( 0.796 2.447 -3.106) 4.033 2.325 ( 1.027 2.567 -0.844) 2.891 2.344 ( -0.270 1.031 -1.207) 1.610 2.366 ( -0.701 1.044 -1.176) 1.722 2.382 ( -0.462 4.513 -3.977) 6.033 2.408 ( -1.207 1.272 -2.534) 3.081 2.427 ( -0.884 0.101 0.777) 1.181 2.444 ( 0.168 1.677 -0.751) 1.845 2.471 ( 1.515 4.731 1.772) 5.274 2.519 ( 0.446 1.146 1.079) 1.636 2.546 ( 0.122 0.706 0.539) 0.897 2.558 ( -0.516 1.403 -0.033) 1.496 2.582 ( 1.164 3.524 0.610) 3.761 2.595 ( -0.448 1.947 -1.626) 2.576 2.618 ( -1.675 2.109 2.409) 3.613 2.681 ( -2.120 2.137 0.777) 3.109 2.690 ( -1.343 1.999 -0.137) 2.413 2.718 ( 1.742 0.063 -1.833) 2.529 2.729 ( 1.824 -1.870 -0.345) 2.635 2.747 ( -1.126 1.836 1.789) 2.800 2.780 ( -1.265 3.493 -1.399) 3.970 2.816 ( -2.098 0.824 1.455) 2.683 2.832 ( 0.046 0.587 1.277) 1.406 2.864 ( 0.491 2.103 0.130) 2.163 2.899 ( -1.108 -0.072 1.368) 1.762 2.920 ( 3.444 2.228 -0.324) 4.115 2.972 ( 0.379 2.236 0.205) 2.277 3.011 ( -1.539 0.814 -0.514) 1.815 3.028 ( 2.776 2.411 0.642) 3.733 3.067 ( 0.079 0.082 0.157) 0.194 3.089 ( -0.279 0.989 -0.764) 1.280 3.126 ( 2.130 -0.643 0.377) 2.257 3.138 ( 2.551 -0.441 -1.097) 2.812 3.203 ( -3.130 -0.089 0.298) 3.145 3.307 ( 0.551 1.714 0.085) 1.803 3.348 ( -1.120 -0.883 -0.377) 1.475 3.371 ( 1.415 0.480 1.456) 2.087 3.380 ( -0.337 0.006 0.343) 0.481 3.402 ( 0.913 -0.358 0.493) 1.097 3.453 ( -0.346 1.001 0.692) 1.265 3.472 ( -1.294 1.649 -0.573) 2.173 3.493 ( 1.035 -0.052 -1.045) 1.471 3.748 ( -0.092 0.504 -0.683) 0.854 3.758 ( -0.450 0.807 -0.308) 0.974 3.765 ( 0.135 0.450 0.243) 0.529 3.788 ( 0.221 0.266 -0.267) 0.437 3.847 ( -0.440 0.970 0.754) 1.305 3.852 ( 0.034 2.276 -0.662) 2.370 3.869 ( 0.497 1.385 0.680) 1.621 3.918 ( 0.305 0.914 -0.465) 1.070 4.189 ( -0.110 -1.137 0.899) 1.454 4.208 ( 0.047 -2.838 0.152) 2.842 4.220 ( -0.022 -1.748 0.400) 1.793 4.229 ( -0.043 0.012 0.321) 0.324 4.266 ( -0.107 -0.580 0.653) 0.880 4.289 ( 0.752 -0.439 0.096) 0.876 4.314 ( 0.059 -2.632 0.326) 2.653 4.347 ( -0.270 -3.239 -0.808) 3.349 4.380 ( -0.033 1.439 2.219) 2.645 4.416 ( -0.178 1.324 2.284) 2.646 4.491 ( 0.317 -0.271 -1.757) 1.806 4.527 ( -0.280 -0.389 -0.814) 0.944 4.565 ( 0.489 1.647 0.210) 1.731 4.581 ( -0.594 0.615 -0.524) 1.003 4.611 ( 0.280 2.525 -1.074) 2.759 4.626 ( -0.066 1.192 -1.382) 1.826 4.703 ( -0.375 -0.536 -0.749) 0.994 4.720 ( -0.721 -0.581 -1.050) 1.400 4.741 ( 0.413 -0.490 -0.322) 0.718 4.746 ( 0.589 -1.072 -0.355) 1.273 4.784 ( -0.874 -0.629 2.203) 2.452 4.798 ( -0.143 -0.719 1.731) 1.879 4.860 ( -0.080 -1.287 -1.031) 1.651 4.869 ( 0.252 -1.335 -1.082) 1.736 6.575 ( -0.025 -1.283 0.280) 1.313 6.580 ( -0.053 -1.293 0.358) 1.343 6.606 ( 0.131 -1.217 0.104) 1.229 6.617 ( 0.011 -1.139 -0.202) 1.157 6.755 ( -0.009 0.540 0.513) 0.745 6.776 ( 0.022 0.082 0.451) 0.459 6.783 ( 0.012 0.044 -0.236) 0.241 6.808 ( 0.009 -0.560 -0.467) 0.730 12.175 ( -0.081 -4.079 -0.129) 4.082 12.185 ( 0.241 -3.411 -0.157) 3.423 12.208 ( 0.348 -4.957 1.105) 5.090 12.248 ( -0.260 -5.167 0.021) 5.174 12.338 ( -0.215 -1.674 2.601) 3.100 12.370 ( 0.226 -1.634 3.778) 4.123 12.439 ( 0.163 0.576 2.179) 2.260 12.446 ( -0.418 -0.814 -0.709) 1.157 12.516 ( 1.442 -0.207 -1.166) 1.866 12.545 ( -0.834 -0.413 0.168) 0.946 12.567 ( -0.830 -1.085 -1.567) 2.078 12.662 ( 0.625 -2.286 -0.336) 2.394 12.715 ( 0.904 -0.844 0.372) 1.292 12.738 ( -0.691 0.845 0.972) 1.462 12.770 ( -0.639 -2.185 -1.457) 2.703 12.844 ( -2.192 -1.332 3.092) 4.018 12.876 ( 1.329 -1.977 -2.732) 3.625 12.938 ( 2.082 -2.911 0.545) 3.620 13.006 ( -0.978 0.259 -2.210) 2.430 13.091 ( -0.842 -3.123 -1.921) 3.762 13.141 ( 0.391 0.516 1.413) 1.554 13.172 ( 0.678 0.414 0.115) 0.803 13.274 ( -0.016 1.147 -0.923) 1.472 13.315 ( -0.519 0.716 -2.340) 2.502 ======================= Grid point 29 (17/28) ======================= q-point: (-0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -5.968 0.325 3.019) 6.696 0.521 ( -2.743 0.330 4.362) 5.164 0.642 ( -5.277 -4.873 4.137) 8.289 0.718 ( 1.651 6.852 6.342) 9.482 0.772 ( 1.279 4.080 -0.653) 4.325 0.846 ( -3.245 3.454 -1.858) 5.091 0.900 ( -3.841 -1.016 0.786) 4.050 0.931 ( -3.582 2.796 -1.114) 4.679 0.993 ( 0.845 4.543 -3.852) 6.015 1.030 ( 4.420 1.938 0.454) 4.848 1.075 ( -2.841 5.685 -1.662) 6.569 1.096 ( 0.138 7.224 3.445) 8.005 1.121 ( -1.832 -1.522 -4.611) 5.190 1.148 ( -1.893 2.953 -2.254) 4.169 1.194 ( 0.987 1.861 -0.695) 2.218 1.221 ( 2.889 0.467 2.895) 4.116 1.297 ( 3.004 2.331 -2.106) 4.346 1.365 ( -0.052 1.690 -2.635) 3.131 1.376 ( 0.644 2.591 -0.815) 2.792 1.399 ( 4.039 3.444 -2.610) 5.915 1.425 ( -0.367 2.898 0.241) 2.931 1.487 ( -1.053 0.084 0.736) 1.287 1.515 ( 1.473 1.857 2.434) 3.397 1.528 ( -2.284 1.582 -1.217) 3.033 1.534 ( 3.642 2.347 6.062) 7.451 1.614 ( -1.435 4.601 2.960) 5.657 1.651 ( 1.373 2.095 -0.340) 2.528 1.684 ( 0.225 2.409 4.234) 4.877 1.702 ( -3.628 2.104 -1.784) 4.558 1.726 ( 1.038 1.422 -0.565) 1.849 1.742 ( -0.727 0.468 -1.146) 1.436 1.758 ( 2.921 2.283 0.886) 3.811 1.785 ( 0.703 0.673 -0.535) 1.111 1.799 ( 1.154 2.046 -1.846) 2.988 1.825 ( -1.005 1.475 0.646) 1.898 1.870 ( 0.289 0.661 -0.259) 0.767 1.899 ( -0.527 -2.620 1.945) 3.306 1.922 ( 1.191 -0.470 -1.110) 1.694 1.953 ( 1.490 1.631 4.257) 4.796 2.008 ( 2.096 2.743 2.887) 4.500 2.019 ( -0.137 -0.756 -1.153) 1.385 2.046 ( 1.258 1.159 -1.873) 2.536 2.060 ( 1.361 5.796 -0.079) 5.954 2.096 ( 0.077 0.948 -2.286) 2.476 2.098 ( 1.667 -1.094 2.202) 2.971 2.173 ( -2.571 3.377 -0.311) 4.256 2.181 ( 2.295 6.342 1.109) 6.835 2.227 ( -1.253 1.496 -2.611) 3.260 2.269 ( -1.900 1.200 -0.654) 2.341 2.281 ( -1.009 3.134 -1.191) 3.501 2.310 ( -0.413 -0.036 -1.349) 1.411 2.326 ( -2.125 -0.401 -1.986) 2.936 2.338 ( -0.084 0.848 1.458) 1.689 2.355 ( 1.097 1.674 -4.229) 4.679 2.372 ( -1.532 1.372 -2.467) 3.212 2.400 ( -0.569 1.260 -3.079) 3.375 2.416 ( 1.274 1.306 -1.409) 2.305 2.431 ( -0.807 2.898 -0.772) 3.106 2.460 ( 0.103 1.580 1.083) 1.918 2.529 ( -0.424 0.699 0.059) 0.820 2.544 ( 0.159 1.819 2.003) 2.710 2.562 ( -1.462 1.599 -0.315) 2.189 2.583 ( -0.048 1.493 1.041) 1.821 2.614 ( 0.924 4.629 -3.845) 6.088 2.625 ( 3.250 3.443 0.945) 4.828 2.670 ( -2.648 4.076 3.269) 5.858 2.680 ( 1.275 0.118 0.532) 1.386 2.697 ( -0.430 0.823 0.956) 1.333 2.732 ( 1.344 -0.606 -1.475) 2.086 2.764 ( -0.488 2.353 0.324) 2.425 2.770 ( -0.587 1.492 1.523) 2.211 2.804 ( 3.052 -0.329 0.927) 3.206 2.833 ( -0.297 1.200 0.391) 1.296 2.872 ( -0.642 1.306 0.251) 1.477 2.886 ( 0.138 3.421 1.405) 3.701 2.948 ( -1.385 0.054 -0.776) 1.589 2.973 ( 0.256 2.391 -0.520) 2.460 3.007 ( 0.512 2.036 -0.732) 2.224 3.052 ( -0.883 -1.175 0.970) 1.761 3.070 ( -0.780 1.973 -1.450) 2.569 3.089 ( 1.591 0.261 0.665) 1.744 3.116 ( -4.164 1.557 -0.894) 4.535 3.144 ( -1.062 -0.031 1.688) 1.994 3.194 ( 2.715 -1.314 -1.280) 3.277 3.303 ( -1.314 0.396 -0.256) 1.396 3.330 ( 0.516 0.676 0.644) 1.067 3.355 ( -1.509 1.474 0.798) 2.255 3.391 ( -0.660 -0.682 0.369) 1.018 3.411 ( 0.733 -0.464 0.979) 1.308 3.453 ( -0.055 1.793 -0.612) 1.895 3.473 ( 0.955 0.857 0.048) 1.284 3.498 ( -0.172 -0.204 -0.256) 0.369 3.748 ( -0.085 0.887 -0.544) 1.044 3.754 ( 0.321 0.382 -0.415) 0.649 3.768 ( 0.050 0.151 -0.142) 0.213 3.788 ( -0.183 0.540 -0.227) 0.614 3.845 ( 0.214 1.559 -0.226) 1.590 3.859 ( 0.507 0.952 0.473) 1.178 3.871 ( -0.368 1.852 0.635) 1.992 3.918 ( -0.369 0.710 -0.536) 0.963 4.190 ( 0.313 -1.505 0.732) 1.703 4.205 ( -0.635 -0.529 0.713) 1.091 4.214 ( 0.272 -3.264 0.070) 3.276 4.241 ( 0.675 -0.676 0.123) 0.964 4.257 ( -0.553 -0.299 0.730) 0.964 4.289 ( -0.775 -0.148 0.039) 0.790 4.318 ( 0.231 -3.028 0.418) 3.065 4.348 ( 0.331 -3.072 -0.915) 3.223 4.374 ( -0.347 1.754 2.367) 2.967 4.418 ( 0.248 1.124 2.250) 2.528 4.492 ( -0.208 -0.252 -1.706) 1.737 4.527 ( 0.252 -0.469 -0.882) 1.030 4.567 ( -0.407 1.647 0.435) 1.751 4.581 ( 0.695 0.669 -0.621) 1.147 4.612 ( -0.253 2.480 -1.061) 2.709 4.622 ( -0.101 1.185 -1.506) 1.919 4.705 ( 0.579 -0.664 -0.914) 1.270 4.716 ( 0.295 -0.231 -0.803) 0.886 4.739 ( -0.742 -0.599 -0.237) 0.983 4.745 ( -0.262 -0.624 -0.037) 0.678 4.783 ( 0.689 -1.175 1.538) 2.055 4.799 ( 0.175 -0.393 1.769) 1.821 4.858 ( -0.002 -1.545 -0.819) 1.748 4.873 ( 0.062 -1.285 -1.113) 1.701 6.575 ( -0.004 -1.319 0.296) 1.352 6.581 ( 0.091 -1.251 0.344) 1.301 6.605 ( -0.188 -1.180 0.084) 1.198 6.618 ( 0.028 -1.169 -0.180) 1.183 6.755 ( 0.005 0.548 0.515) 0.752 6.776 ( -0.015 0.076 0.453) 0.459 6.783 ( -0.029 0.043 -0.240) 0.245 6.808 ( -0.005 -0.556 -0.467) 0.726 12.170 ( -0.254 -3.814 -0.073) 3.823 12.190 ( 0.034 -3.643 -0.039) 3.643 12.215 ( 0.109 -5.218 1.068) 5.327 12.240 ( -0.243 -4.711 -0.102) 4.719 12.342 ( 0.509 -1.841 2.880) 3.456 12.369 ( -0.381 -1.647 3.644) 4.017 12.429 ( -0.180 0.022 1.281) 1.294 12.461 ( 0.970 -0.153 0.150) 0.993 12.502 ( -2.267 0.107 -2.313) 3.241 12.536 ( 0.528 -1.127 0.627) 1.393 12.583 ( 1.293 -0.666 -0.877) 1.699 12.663 ( -0.596 -3.769 -0.106) 3.818 12.711 ( -0.636 0.003 0.912) 1.112 12.726 ( -0.483 1.431 0.032) 1.511 12.793 ( 2.105 -2.394 -0.945) 3.325 12.819 ( -0.147 -0.384 0.845) 0.940 12.888 ( 0.093 -0.850 -1.690) 1.893 12.951 ( -1.462 -5.028 1.340) 5.405 13.010 ( 1.315 -0.752 -1.767) 2.328 13.070 ( -0.328 -2.238 -2.218) 3.168 13.143 ( -0.424 0.746 1.328) 1.581 13.196 ( 1.174 0.286 0.193) 1.223 13.258 ( -1.158 1.460 -1.063) 2.145 13.315 ( 0.508 0.584 -2.394) 2.516 ======================= Grid point 30 (18/28) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 1.615 -0.803 4.852) 5.176 0.462 ( -1.016 -4.710 4.082) 6.315 0.587 ( 3.498 4.084 -2.253) 5.830 0.667 ( 2.073 -3.060 -4.296) 5.667 0.820 ( -1.238 2.437 -0.602) 2.799 0.840 ( -4.162 1.624 2.697) 5.219 0.885 ( -0.112 -0.436 0.690) 0.824 0.896 ( -4.427 -1.489 2.021) 5.090 1.044 ( 1.466 4.208 -3.446) 5.633 1.083 ( 0.188 0.946 -3.406) 3.540 1.145 ( 1.216 3.271 -1.581) 3.831 1.170 ( 0.844 1.965 -3.152) 3.809 1.221 ( 2.141 -0.049 -0.678) 2.246 1.245 ( -0.101 7.220 1.243) 7.327 1.268 ( 1.390 3.403 -0.756) 3.753 1.305 ( 0.200 -1.098 3.051) 3.249 1.330 ( -2.212 -0.700 1.392) 2.706 1.359 ( -0.339 -1.354 -0.999) 1.717 1.397 ( 0.265 1.951 0.910) 2.169 1.455 ( -1.415 1.082 -2.804) 3.322 1.482 ( -0.430 2.198 -2.575) 3.413 1.510 ( 1.534 -0.230 -1.144) 1.927 1.533 ( 2.525 -0.027 2.405) 3.488 1.555 ( 0.329 0.502 0.093) 0.607 1.578 ( -0.951 -2.570 -1.538) 3.143 1.620 ( -0.395 -2.227 -0.658) 2.355 1.678 ( 1.855 0.185 -1.524) 2.408 1.714 ( -0.684 -1.546 1.162) 2.052 1.727 ( 0.792 1.623 2.895) 3.413 1.746 ( -2.169 1.339 0.241) 2.561 1.756 ( -0.886 -0.059 -0.846) 1.227 1.781 ( -0.959 0.676 -2.160) 2.458 1.796 ( 3.457 2.292 0.315) 4.160 1.826 ( -1.045 1.318 2.985) 3.426 1.856 ( 2.361 -0.306 0.972) 2.572 1.880 ( -1.556 -1.064 0.001) 1.886 1.901 ( -1.701 1.343 1.238) 2.495 1.929 ( 0.443 -1.624 0.339) 1.717 1.976 ( -0.785 -0.434 -3.407) 3.523 1.994 ( 1.302 -0.811 -1.526) 2.164 2.038 ( -0.979 1.232 -2.315) 2.799 2.051 ( -2.673 -0.231 1.379) 3.016 2.071 ( -1.770 2.705 0.075) 3.233 2.120 ( -1.769 -1.695 -0.250) 2.462 2.181 ( -0.162 2.314 0.616) 2.400 2.218 ( -0.438 2.509 -1.690) 3.057 2.236 ( 0.343 -1.734 1.623) 2.400 2.258 ( -0.972 -0.906 -0.789) 1.545 2.283 ( 0.880 3.689 0.632) 3.844 2.303 ( -0.028 3.186 -0.078) 3.187 2.322 ( 1.755 0.523 0.592) 1.925 2.347 ( 1.428 0.949 0.174) 1.724 2.370 ( -0.041 1.656 -2.037) 2.626 2.393 ( 2.250 0.080 0.611) 2.333 2.395 ( 1.778 -0.511 -2.016) 2.736 2.432 ( 0.572 -1.110 -0.908) 1.544 2.472 ( -0.171 4.358 1.606) 4.648 2.489 ( -0.962 0.975 1.865) 2.314 2.510 ( 0.573 2.227 0.294) 2.318 2.539 ( -0.261 2.103 -1.210) 2.441 2.580 ( -0.114 3.060 -2.258) 3.805 2.610 ( 0.246 2.378 -0.298) 2.410 2.645 ( 0.988 4.636 2.472) 5.346 2.664 ( 0.522 -0.656 -1.170) 1.439 2.674 ( -0.109 2.197 1.235) 2.523 2.685 ( -1.661 -0.266 2.183) 2.756 2.691 ( -0.656 -1.153 -0.173) 1.338 2.723 ( -0.162 -0.866 -0.703) 1.127 2.779 ( -1.006 -0.832 -0.225) 1.325 2.784 ( 1.534 0.120 -0.329) 1.574 2.817 ( -0.601 2.927 -0.042) 2.988 2.839 ( 2.061 -0.380 2.135) 2.992 2.850 ( 1.671 0.108 1.341) 2.145 2.879 ( -3.048 -0.651 -0.268) 3.128 2.927 ( 0.105 2.188 0.432) 2.233 2.935 ( 0.450 1.750 2.708) 3.256 2.982 ( -0.198 -0.376 0.326) 0.536 3.009 ( -1.017 -2.754 0.990) 3.098 3.052 ( -1.318 1.017 0.688) 1.802 3.079 ( 0.084 0.080 0.694) 0.704 3.092 ( -0.237 1.589 -0.894) 1.838 3.098 ( -0.187 0.486 -0.947) 1.081 3.139 ( 0.263 2.121 0.288) 2.156 3.196 ( 0.844 -2.021 -0.943) 2.385 3.321 ( 0.597 0.757 -0.302) 1.010 3.339 ( 0.108 -0.431 -0.604) 0.750 3.375 ( -0.044 0.254 0.276) 0.378 3.386 ( -0.078 -0.385 0.021) 0.393 3.420 ( -0.260 2.700 1.262) 2.991 3.463 ( 0.289 -0.860 0.774) 1.193 3.485 ( -0.215 0.552 -1.036) 1.193 3.501 ( -0.243 -0.444 -0.703) 0.866 3.761 ( -0.084 0.445 -0.627) 0.774 3.766 ( 0.163 0.393 -0.433) 0.607 3.768 ( 0.109 -0.129 -0.490) 0.518 3.779 ( -0.113 -0.732 -0.680) 1.005 3.867 ( -0.001 0.255 1.132) 1.160 3.868 ( 0.225 0.139 0.566) 0.625 3.904 ( -0.188 1.573 -0.802) 1.776 3.922 ( -0.009 -0.115 -0.845) 0.853 4.134 ( -0.014 -1.756 0.311) 1.783 4.146 ( -0.114 -2.541 0.028) 2.544 4.222 ( 0.221 0.620 0.913) 1.125 4.241 ( -0.231 -1.642 0.093) 1.661 4.254 ( 0.446 0.277 0.135) 0.542 4.264 ( -0.144 -0.408 0.744) 0.860 4.265 ( -0.121 -0.311 -0.223) 0.402 4.294 ( -0.164 -1.918 -0.019) 1.925 4.423 ( 0.053 2.416 1.298) 2.744 4.445 ( 0.007 0.723 1.269) 1.460 4.492 ( -0.073 0.406 -1.379) 1.439 4.510 ( 0.031 -1.224 -1.168) 1.692 4.598 ( 0.008 1.234 0.062) 1.235 4.608 ( 0.026 0.301 -0.262) 0.400 4.648 ( 0.101 1.220 -0.909) 1.524 4.654 ( -0.057 0.920 -0.903) 1.291 4.712 ( 0.481 0.268 -0.092) 0.558 4.717 ( -0.031 0.073 0.033) 0.086 4.733 ( -0.100 0.855 -0.989) 1.312 4.739 ( -0.444 0.483 -0.227) 0.694 4.777 ( 0.385 -0.359 1.293) 1.396 4.785 ( -0.314 -1.052 1.634) 1.968 4.827 ( 0.140 -0.981 -0.750) 1.243 4.838 ( -0.100 -1.603 -0.495) 1.681 6.555 ( 0.028 -0.454 0.292) 0.540 6.559 ( -0.029 -0.723 0.315) 0.789 6.587 ( 0.012 -0.232 0.066) 0.242 6.595 ( -0.011 -0.891 -0.141) 0.902 6.767 ( -0.003 0.619 0.252) 0.669 6.776 ( -0.002 -0.128 0.200) 0.238 6.785 ( 0.011 0.165 -0.155) 0.227 6.794 ( -0.003 -0.686 -0.256) 0.732 12.112 ( 0.093 -1.388 0.378) 1.441 12.122 ( -0.027 -2.247 0.531) 2.309 12.140 ( -0.156 -1.230 0.334) 1.284 12.158 ( 0.082 -2.880 0.013) 2.881 12.322 ( -0.226 -0.254 3.527) 3.543 12.334 ( -0.122 -1.308 3.545) 3.780 12.432 ( 0.484 1.269 -0.450) 1.431 12.466 ( 0.258 -1.365 -1.992) 2.428 12.513 ( -0.025 2.330 1.093) 2.574 12.535 ( 0.424 0.381 1.128) 1.264 12.563 ( -0.561 -1.742 -0.773) 1.987 12.582 ( 0.000 -3.737 2.271) 4.373 12.709 ( -0.246 1.134 -1.846) 2.180 12.726 ( 0.761 -0.115 -0.779) 1.095 12.768 ( -2.013 -1.191 -0.760) 2.459 12.781 ( 0.278 -2.436 -0.362) 2.479 12.874 ( -0.089 -0.088 0.235) 0.266 12.877 ( 0.982 -0.478 0.121) 1.099 13.029 ( 0.435 0.059 -2.149) 2.193 13.040 ( 0.661 -1.222 -2.460) 2.825 13.160 ( -0.584 1.368 0.886) 1.731 13.182 ( -1.168 -0.646 -0.192) 1.348 13.293 ( 0.543 1.484 -0.404) 1.631 13.317 ( 0.207 -0.747 -1.330) 1.540 ======================= Grid point 31 (19/28) ======================= q-point: ( 0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 2.046 -1.557 1.654) 3.057 0.489 ( 2.855 -5.354 2.113) 6.425 0.706 ( -0.682 4.893 2.421) 5.501 0.793 ( 2.050 2.700 1.281) 3.624 0.802 ( 3.350 -0.234 -1.201) 3.566 0.834 ( 4.347 1.476 -4.171) 6.203 0.844 ( 2.981 -2.189 -0.381) 3.718 0.933 ( 5.246 -3.867 -0.205) 6.520 1.055 ( 1.042 5.088 -3.069) 6.032 1.107 ( 2.270 2.313 -1.357) 3.514 1.154 ( -1.090 5.010 2.309) 5.623 1.184 ( -0.030 2.871 -3.980) 4.908 1.208 ( -0.961 -0.258 -1.975) 2.212 1.255 ( -1.627 5.627 0.491) 5.878 1.275 ( -1.285 3.884 0.427) 4.113 1.278 ( -2.451 -3.280 0.085) 4.095 1.293 ( -3.099 3.434 0.622) 4.667 1.331 ( -0.113 0.307 0.119) 0.348 1.384 ( -1.755 -2.391 -0.778) 3.066 1.401 ( -1.634 -0.780 0.033) 1.811 1.477 ( -0.386 0.965 -2.085) 2.330 1.498 ( -5.100 0.877 -0.067) 5.175 1.520 ( 0.816 -0.944 -0.938) 1.560 1.537 ( -1.191 0.955 1.673) 2.265 1.606 ( 1.807 0.029 0.231) 1.822 1.629 ( 0.105 -0.273 -0.668) 0.729 1.677 ( -1.092 -0.379 -1.092) 1.591 1.694 ( -1.664 -2.771 -0.669) 3.300 1.726 ( 0.429 0.179 0.961) 1.067 1.729 ( 0.745 -1.661 2.176) 2.837 1.750 ( -0.158 0.246 -0.719) 0.776 1.789 ( 1.099 -0.659 -1.202) 1.757 1.810 ( -0.347 2.551 2.158) 3.360 1.844 ( 0.094 -0.382 0.958) 1.036 1.869 ( -0.061 1.296 0.153) 1.307 1.882 ( 1.730 2.277 -0.291) 2.874 1.890 ( 1.444 0.054 0.639) 1.580 1.915 ( -2.080 0.619 0.325) 2.195 1.925 ( -3.190 -0.702 -2.206) 3.941 1.964 ( -0.773 -1.680 -0.871) 2.044 2.019 ( 0.290 3.732 2.541) 4.524 2.047 ( 1.916 -1.182 -0.959) 2.447 2.087 ( -1.604 0.762 -0.110) 1.779 2.103 ( 1.786 1.382 0.655) 2.351 2.163 ( 0.059 2.100 0.659) 2.202 2.208 ( -0.764 -1.566 0.870) 1.948 2.242 ( 1.048 2.033 -0.815) 2.428 2.262 ( 1.350 0.137 -1.107) 1.751 2.308 ( 0.324 -0.178 -1.930) 1.965 2.317 ( 0.497 2.222 -0.212) 2.287 2.339 ( 0.786 3.378 0.049) 3.468 2.362 ( -0.900 1.331 -1.424) 2.147 2.392 ( 0.839 0.503 -0.853) 1.298 2.412 ( -1.266 0.230 1.612) 2.063 2.428 ( 1.277 0.961 -0.409) 1.650 2.460 ( 1.423 3.568 -0.690) 3.903 2.465 ( -1.561 2.240 0.810) 2.848 2.504 ( 3.661 0.634 -0.691) 3.779 2.516 ( -2.386 0.233 -3.099) 3.918 2.520 ( -1.258 3.715 -0.370) 3.940 2.555 ( 0.524 0.277 -0.656) 0.884 2.608 ( -0.714 1.663 2.557) 3.133 2.620 ( -2.553 3.034 0.002) 3.965 2.643 ( -1.535 -0.894 -1.111) 2.096 2.665 ( -0.664 -0.082 1.514) 1.655 2.669 ( 0.056 1.570 -0.740) 1.737 2.702 ( 1.443 -1.765 1.060) 2.514 2.718 ( 0.072 -0.978 -2.550) 2.732 2.758 ( -0.437 3.430 1.610) 3.814 2.766 ( -1.865 1.657 1.381) 2.852 2.811 ( -2.832 -1.228 2.196) 3.788 2.826 ( 1.577 -0.372 -0.039) 1.620 2.862 ( -1.172 2.323 1.854) 3.195 2.893 ( 1.779 -0.128 1.389) 2.261 2.930 ( 0.182 1.743 1.346) 2.209 2.960 ( 0.315 1.596 -0.143) 1.633 2.980 ( 0.805 -1.765 1.147) 2.254 3.005 ( 1.010 -1.035 1.337) 1.969 3.059 ( 1.832 1.414 0.564) 2.382 3.093 ( 0.226 2.362 -1.041) 2.591 3.108 ( 2.068 -0.417 -0.249) 2.124 3.111 ( 0.782 -1.268 -0.806) 1.694 3.139 ( -0.032 1.923 0.410) 1.966 3.191 ( -1.576 -1.565 -0.192) 2.230 3.331 ( 0.413 0.631 0.111) 0.762 3.352 ( 0.566 -0.711 -0.634) 1.108 3.371 ( -0.451 0.953 0.197) 1.073 3.389 ( 0.288 -0.589 0.067) 0.659 3.413 ( -0.118 2.893 0.523) 2.943 3.462 ( 0.007 -0.752 0.766) 1.073 3.485 ( 0.293 -0.094 -0.592) 0.667 3.489 ( -0.889 -0.245 -1.013) 1.370 3.760 ( 0.038 0.507 -0.733) 0.892 3.766 ( -0.223 0.108 -0.500) 0.558 3.770 ( 0.095 0.049 -0.332) 0.349 3.780 ( 0.119 -0.681 -0.520) 0.865 3.864 ( -0.283 0.549 0.983) 1.161 3.869 ( -0.140 -0.016 0.708) 0.722 3.905 ( 0.228 1.590 -0.833) 1.810 3.925 ( 0.160 -0.250 -0.874) 0.923 4.137 ( 0.197 -1.788 0.372) 1.837 4.147 ( 0.192 -2.413 0.100) 2.423 4.229 ( -0.406 -0.485 0.153) 0.651 4.230 ( 0.324 0.727 0.546) 0.965 4.251 ( -0.785 -0.896 0.509) 1.295 4.263 ( 0.266 -0.558 0.347) 0.709 4.274 ( 0.775 -0.820 -0.315) 1.171 4.286 ( -0.584 -1.479 0.129) 1.595 4.424 ( -0.005 2.326 1.416) 2.723 4.445 ( 0.009 0.773 1.242) 1.463 4.492 ( 0.096 0.283 -1.337) 1.370 4.509 ( -0.140 -1.161 -1.129) 1.626 4.601 ( 0.242 1.248 0.058) 1.273 4.608 ( -0.090 0.674 -0.046) 0.682 4.648 ( -0.099 0.838 -1.125) 1.407 4.651 ( -0.113 0.840 -0.960) 1.281 4.712 ( -0.331 1.056 -0.166) 1.119 4.727 ( -0.224 0.106 -0.289) 0.381 4.728 ( 0.545 0.358 -0.844) 1.066 4.734 ( 0.040 0.090 -0.368) 0.381 4.775 ( -0.507 -0.285 1.761) 1.854 4.784 ( 0.232 -0.683 1.467) 1.634 4.829 ( -0.027 -1.186 -0.757) 1.407 4.834 ( -0.129 -1.530 -0.433) 1.595 6.556 ( -0.002 -0.459 0.286) 0.541 6.558 ( 0.010 -0.672 0.310) 0.740 6.588 ( 0.059 -0.318 0.052) 0.328 6.594 ( -0.011 -0.856 -0.119) 0.864 6.767 ( 0.003 0.625 0.249) 0.673 6.776 ( 0.008 -0.131 0.190) 0.231 6.785 ( 0.008 0.154 -0.146) 0.212 6.794 ( 0.009 -0.681 -0.251) 0.726 12.113 ( -0.015 -1.470 0.446) 1.537 12.123 ( 0.094 -2.314 0.688) 2.416 12.138 ( 0.087 -1.099 0.133) 1.110 12.158 ( -0.094 -2.916 -0.002) 2.917 12.318 ( -0.090 -0.171 3.190) 3.196 12.332 ( -0.001 -1.495 3.478) 3.786 12.448 ( 0.881 1.487 -0.401) 1.774 12.469 ( -0.567 0.792 -0.418) 1.060 12.506 ( 0.355 -0.181 -0.070) 0.404 12.532 ( -2.342 -1.564 -1.350) 3.123 12.544 ( 0.485 -0.195 1.056) 1.178 12.576 ( -0.255 -3.581 2.371) 4.302 12.717 ( 0.600 0.649 -1.018) 1.348 12.734 ( -0.422 -1.108 -1.312) 1.768 12.772 ( 2.645 1.413 -0.531) 3.045 12.812 ( 2.390 -2.464 0.111) 3.435 12.851 ( -2.283 1.029 0.712) 2.604 12.886 ( -0.286 -2.066 -0.395) 2.123 13.014 ( -1.235 0.574 -3.251) 3.525 13.038 ( -0.929 -1.834 -2.859) 3.521 13.161 ( 0.650 1.049 1.501) 1.943 13.175 ( 0.745 -0.216 0.865) 1.162 13.298 ( -0.162 1.139 -0.911) 1.468 13.316 ( -0.266 -0.489 -1.467) 1.569 ======================= Grid point 32 (20/28) ======================= q-point: (-0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -3.133 -0.655 1.800) 3.672 0.487 ( -2.541 -4.356 1.529) 5.269 0.639 ( -4.865 3.955 2.116) 6.617 0.731 ( -4.647 -4.767 -0.456) 6.673 0.852 ( -0.670 1.474 -2.730) 3.174 0.879 ( 2.244 3.609 2.123) 4.751 0.912 ( -1.999 0.034 -1.944) 2.788 0.961 ( -1.285 0.180 -0.225) 1.317 1.063 ( -3.686 5.031 -2.292) 6.644 1.103 ( -6.419 1.014 -3.178) 7.234 1.121 ( 0.295 1.816 -2.398) 3.023 1.175 ( 3.632 0.250 -2.785) 4.583 1.202 ( -2.989 4.803 1.490) 5.850 1.220 ( 1.969 2.749 0.378) 3.402 1.251 ( 2.151 2.859 -0.728) 3.651 1.280 ( 0.661 1.649 2.723) 3.252 1.325 ( 1.146 -1.723 0.637) 2.165 1.345 ( 6.580 3.133 1.626) 7.467 1.374 ( -1.159 -2.443 0.241) 2.714 1.412 ( 4.215 -2.611 -0.712) 5.009 1.455 ( 0.891 1.160 -3.391) 3.693 1.484 ( 0.872 1.140 -0.441) 1.502 1.513 ( -0.540 -0.967 -0.049) 1.109 1.557 ( 1.971 -1.756 -1.280) 2.934 1.583 ( -2.795 3.138 -1.688) 4.528 1.639 ( 1.809 1.740 -0.554) 2.570 1.650 ( -2.402 -3.342 -1.738) 4.468 1.697 ( 1.778 -0.624 -0.143) 1.890 1.719 ( 0.123 -0.231 4.066) 4.074 1.751 ( 0.540 1.448 1.374) 2.068 1.755 ( 0.191 -2.198 0.303) 2.227 1.800 ( 0.144 -0.476 0.150) 0.520 1.809 ( -1.531 3.550 1.316) 4.084 1.826 ( -1.811 0.919 2.536) 3.249 1.871 ( 0.600 3.374 -1.598) 3.781 1.881 ( -0.489 0.687 0.362) 0.918 1.897 ( 1.552 0.636 -1.755) 2.427 1.908 ( 0.168 0.201 1.379) 1.404 1.943 ( 2.376 -0.674 0.795) 2.595 1.978 ( 2.055 -2.743 -2.015) 3.976 2.044 ( 0.183 -0.761 -1.182) 1.418 2.058 ( -1.136 -1.852 0.055) 2.174 2.105 ( 4.013 1.173 -0.378) 4.198 2.117 ( 1.061 1.114 1.340) 2.040 2.166 ( -0.417 3.814 -1.184) 4.015 2.218 ( -0.365 -0.661 1.326) 1.526 2.258 ( 0.453 1.055 -0.274) 1.181 2.284 ( 0.089 1.585 0.569) 1.687 2.296 ( -1.660 -0.951 0.366) 1.947 2.301 ( -1.782 2.252 -1.132) 3.086 2.322 ( -2.166 -0.515 1.459) 2.662 2.350 ( -0.479 4.370 -2.321) 4.971 2.365 ( 1.069 -0.510 -1.994) 2.319 2.376 ( -2.527 1.978 1.481) 3.534 2.413 ( -3.137 2.124 -1.677) 4.143 2.441 ( -0.660 -0.413 -1.557) 1.741 2.460 ( -0.498 3.434 -0.833) 3.569 2.498 ( 0.793 3.334 0.404) 3.451 2.516 ( 0.840 5.740 -1.551) 6.005 2.535 ( -0.416 -1.627 -0.101) 1.683 2.569 ( 0.280 0.341 -0.178) 0.476 2.597 ( 0.282 2.956 0.920) 3.109 2.633 ( 2.097 2.711 1.411) 3.706 2.636 ( 1.094 -1.614 -2.537) 3.200 2.668 ( 0.916 -1.306 2.301) 2.799 2.692 ( -1.102 1.660 -0.681) 2.106 2.697 ( 0.782 0.050 0.179) 0.803 2.734 ( 0.660 -2.316 -0.573) 2.475 2.755 ( 2.220 0.346 0.852) 2.403 2.763 ( -0.518 3.117 0.848) 3.272 2.784 ( 0.786 0.140 1.589) 1.778 2.827 ( -0.602 -0.093 1.892) 1.987 2.853 ( 0.011 2.035 1.130) 2.328 2.912 ( 0.405 0.718 1.702) 1.891 2.933 ( -1.483 -1.454 0.025) 2.077 2.938 ( -0.158 0.879 1.048) 1.377 3.006 ( -0.146 0.498 0.385) 0.646 3.009 ( -0.250 -1.098 1.550) 1.916 3.072 ( -0.689 3.311 0.077) 3.383 3.101 ( 0.213 1.033 -0.276) 1.090 3.103 ( -0.537 0.893 -0.684) 1.246 3.122 ( -2.783 -0.636 -0.158) 2.859 3.144 ( -0.422 -0.026 0.228) 0.480 3.167 ( 1.516 -1.488 -0.466) 2.175 3.323 ( -0.965 1.365 -0.047) 1.672 3.344 ( -0.477 0.131 -0.287) 0.572 3.372 ( 0.065 -0.052 0.280) 0.292 3.391 ( 0.069 -0.420 -0.344) 0.547 3.418 ( 0.290 2.323 1.054) 2.568 3.460 ( -0.282 -1.539 0.097) 1.567 3.484 ( 0.330 0.644 -0.785) 1.067 3.496 ( 0.715 -0.220 -0.466) 0.881 3.762 ( 0.008 0.365 -0.613) 0.713 3.763 ( 0.051 0.444 -0.540) 0.701 3.769 ( -0.143 0.065 -0.447) 0.474 3.781 ( -0.006 -0.832 -0.519) 0.981 3.862 ( 0.203 0.431 0.654) 0.809 3.867 ( -0.015 -0.011 1.021) 1.021 3.907 ( -0.035 1.439 -0.803) 1.648 3.925 ( -0.145 -0.136 -0.865) 0.887 4.137 ( -0.186 -1.680 0.332) 1.723 4.149 ( -0.078 -2.480 0.104) 2.483 4.221 ( -0.166 0.489 0.580) 0.776 4.239 ( 0.037 -1.885 0.278) 1.905 4.245 ( 0.542 0.802 0.218) 0.992 4.266 ( 0.088 -0.930 0.425) 1.026 4.271 ( -0.640 -0.444 -0.086) 0.783 4.290 ( 0.532 -1.629 -0.015) 1.714 4.423 ( -0.058 2.486 1.388) 2.848 4.445 ( -0.025 0.772 1.260) 1.478 4.493 ( -0.016 0.185 -1.284) 1.297 4.508 ( 0.119 -1.132 -1.172) 1.634 4.600 ( -0.232 1.123 0.059) 1.148 4.608 ( 0.046 0.553 -0.087) 0.561 4.645 ( 0.030 1.119 -1.076) 1.552 4.653 ( 0.152 0.751 -0.994) 1.255 4.707 ( -0.015 0.903 -0.314) 0.956 4.720 ( -0.253 0.161 -0.131) 0.327 4.735 ( -0.038 0.398 -0.628) 0.745 4.741 ( 0.379 0.032 -0.639) 0.744 4.771 ( 0.128 0.164 1.694) 1.707 4.787 ( 0.055 -0.850 1.537) 1.757 4.826 ( -0.092 -1.043 -0.410) 1.124 4.836 ( 0.216 -1.787 -0.712) 1.936 6.555 ( -0.027 -0.428 0.295) 0.520 6.559 ( 0.016 -0.713 0.299) 0.774 6.588 ( -0.071 -0.288 0.050) 0.301 6.595 ( 0.022 -0.874 -0.116) 0.882 6.768 ( -0.001 0.623 0.252) 0.672 6.776 ( -0.007 -0.135 0.190) 0.233 6.785 ( -0.018 0.165 -0.150) 0.224 6.794 ( -0.005 -0.685 -0.250) 0.729 12.112 ( -0.082 -1.364 0.404) 1.425 12.123 ( -0.070 -2.407 0.647) 2.494 12.141 ( 0.068 -1.297 0.256) 1.324 12.157 ( 0.011 -2.720 -0.004) 2.720 12.321 ( 0.291 -0.179 3.309) 3.327 12.334 ( 0.101 -1.389 3.584) 3.845 12.437 ( -1.011 1.379 -0.611) 1.816 12.472 ( -0.307 -0.880 -1.384) 1.669 12.501 ( 0.191 0.971 0.071) 0.992 12.523 ( 0.926 -0.262 0.190) 0.981 12.559 ( 0.869 -1.224 0.485) 1.578 12.575 ( 0.192 -3.161 2.348) 3.942 12.716 ( -0.427 0.466 -0.707) 0.948 12.733 ( -0.262 -1.021 -1.400) 1.752 12.790 ( -2.066 1.913 -1.077) 3.014 12.817 ( -0.576 0.013 -0.353) 0.675 12.857 ( 1.932 -1.461 0.109) 2.424 12.864 ( -0.902 -2.888 0.975) 3.179 13.008 ( 0.815 0.464 -3.012) 3.155 13.029 ( 0.288 -1.526 -2.971) 3.353 13.170 ( -0.083 1.413 1.460) 2.033 13.192 ( 0.435 -0.649 0.823) 1.135 13.290 ( -0.383 1.458 -1.004) 1.811 13.313 ( 0.066 -0.680 -1.573) 1.715 ======================= Grid point 42 (21/28) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -1.564 0.000 -3.730) 4.045 0.488 ( 1.564 0.000 3.730) 4.045 0.569 ( 5.870 0.000 -3.131) 6.653 0.569 ( -5.870 0.000 3.131) 6.653 0.612 ( -0.967 0.000 -4.119) 4.231 0.612 ( 0.967 0.000 4.119) 4.231 0.831 ( 0.914 0.000 -5.729) 5.801 0.831 ( -0.914 0.000 5.729) 5.801 0.909 ( -7.051 0.000 -5.405) 8.884 0.909 ( 7.051 0.000 5.405) 8.884 0.968 ( -2.917 0.000 -3.286) 4.394 0.968 ( 2.917 0.000 3.286) 4.394 1.034 ( 1.879 0.000 -0.788) 2.038 1.034 ( -1.879 0.000 0.788) 2.038 1.162 ( -4.251 0.000 -1.587) 4.537 1.162 ( 4.251 0.000 1.587) 4.537 1.244 ( 1.036 0.000 -12.313) 12.357 1.244 ( -1.036 0.000 12.313) 12.357 1.312 ( 2.422 0.000 -2.036) 3.164 1.312 ( -2.422 0.000 2.036) 3.164 1.392 ( 2.846 0.000 -1.602) 3.266 1.392 ( -2.846 0.000 1.602) 3.266 1.498 ( -4.005 0.000 1.094) 4.152 1.498 ( 4.005 0.000 -1.094) 4.152 1.597 ( -2.470 0.000 -0.665) 2.558 1.597 ( 2.470 0.000 0.665) 2.558 1.602 ( -5.398 0.000 -3.967) 6.699 1.602 ( 5.398 0.000 3.967) 6.699 1.638 ( -2.540 0.000 -4.115) 4.836 1.638 ( 2.540 0.000 4.115) 4.836 1.712 ( 0.165 0.000 -4.131) 4.134 1.712 ( -0.165 0.000 4.131) 4.134 1.788 ( 0.435 0.000 -2.776) 2.809 1.788 ( -0.435 0.000 2.776) 2.809 1.858 ( -2.335 0.000 -3.573) 4.268 1.858 ( 2.335 0.000 3.573) 4.268 1.880 ( -3.030 0.000 -0.845) 3.145 1.880 ( 3.030 0.000 0.845) 3.145 1.973 ( 4.998 0.000 -2.339) 5.518 1.973 ( -4.998 0.000 2.339) 5.518 1.995 ( -2.297 0.000 0.204) 2.306 1.995 ( 2.297 0.000 -0.204) 2.306 2.021 ( 0.063 0.000 -4.172) 4.172 2.021 ( -0.063 0.000 4.172) 4.172 2.084 ( -0.119 0.000 -1.788) 1.792 2.084 ( 0.119 0.000 1.788) 1.792 2.117 ( 1.088 0.000 -5.566) 5.671 2.117 ( -1.088 0.000 5.566) 5.671 2.173 ( -1.637 0.000 -0.078) 1.639 2.173 ( 1.637 0.000 0.078) 1.639 2.246 ( 2.114 0.000 -3.535) 4.118 2.246 ( -2.114 0.000 3.535) 4.118 2.304 ( -0.120 0.000 -1.932) 1.935 2.304 ( 0.120 0.000 1.932) 1.935 2.335 ( 1.706 0.000 -1.699) 2.407 2.335 ( -1.706 0.000 1.699) 2.407 2.376 ( 0.697 0.000 -3.737) 3.802 2.376 ( -0.697 0.000 3.737) 3.802 2.478 ( -3.088 0.000 0.150) 3.092 2.478 ( 3.088 0.000 -0.150) 3.092 2.521 ( 3.599 0.000 -1.533) 3.912 2.521 ( -3.599 0.000 1.533) 3.912 2.537 ( 1.398 0.000 -5.861) 6.026 2.537 ( -1.398 0.000 5.861) 6.026 2.556 ( 0.624 0.000 -0.876) 1.075 2.556 ( -0.624 0.000 0.876) 1.075 2.586 ( 0.294 0.000 -2.195) 2.214 2.586 ( -0.294 0.000 2.195) 2.214 2.727 ( -2.242 0.000 0.660) 2.337 2.727 ( 2.242 0.000 -0.660) 2.337 2.745 ( 0.300 0.000 -1.109) 1.149 2.745 ( -0.300 0.000 1.109) 1.149 2.834 ( 2.141 0.000 -1.335) 2.522 2.834 ( -2.141 0.000 1.335) 2.522 2.857 ( -1.308 0.000 -0.732) 1.499 2.857 ( 1.308 0.000 0.732) 1.499 2.904 ( -0.627 0.000 -3.326) 3.385 2.904 ( 0.627 0.000 3.326) 3.385 3.102 ( -5.072 0.000 -1.884) 5.410 3.102 ( 5.072 0.000 1.884) 5.410 3.133 ( 0.205 0.000 -1.925) 1.936 3.133 ( -0.205 0.000 1.925) 1.936 3.148 ( -3.811 0.000 -1.655) 4.155 3.148 ( 3.811 0.000 1.655) 4.155 3.289 ( 0.379 0.000 -0.491) 0.620 3.289 ( -0.379 0.000 0.491) 0.620 3.354 ( -0.718 0.000 -1.014) 1.243 3.354 ( 0.718 0.000 1.014) 1.243 3.448 ( -0.536 0.000 -1.623) 1.709 3.448 ( 0.536 0.000 1.623) 1.709 3.462 ( -1.549 0.000 0.047) 1.549 3.462 ( 1.549 0.000 -0.047) 1.549 3.713 ( 0.081 0.000 -0.063) 0.103 3.713 ( -0.081 0.000 0.063) 0.103 3.768 ( 0.898 0.000 -0.446) 1.003 3.768 ( -0.898 0.000 0.446) 1.003 3.807 ( -0.955 0.000 -1.312) 1.623 3.807 ( 0.955 0.000 1.312) 1.623 3.848 ( 0.014 0.000 -0.855) 0.855 3.848 ( -0.014 0.000 0.855) 0.855 4.254 ( -0.826 0.000 0.184) 0.846 4.254 ( 0.826 0.000 -0.184) 0.846 4.268 ( -0.098 0.000 -1.115) 1.120 4.268 ( 0.098 0.000 1.115) 1.120 4.275 ( 0.706 0.000 -1.798) 1.931 4.275 ( -0.706 0.000 1.798) 1.931 4.346 ( -0.043 0.000 -0.231) 0.235 4.346 ( 0.043 0.000 0.231) 0.235 4.409 ( 0.081 0.000 -4.863) 4.863 4.409 ( -0.081 0.000 4.863) 4.863 4.519 ( -0.084 0.000 -4.813) 4.814 4.519 ( 0.084 0.000 4.813) 4.814 4.568 ( -0.003 0.000 -1.085) 1.085 4.568 ( 0.003 0.000 1.085) 1.085 4.602 ( 0.025 0.000 -1.222) 1.222 4.602 ( -0.025 0.000 1.222) 1.222 4.733 ( -0.680 0.000 -0.891) 1.121 4.733 ( 0.680 0.000 0.891) 1.121 4.758 ( 1.103 0.000 -1.092) 1.552 4.758 ( -1.103 0.000 1.092) 1.552 4.832 ( -0.094 0.000 -1.272) 1.276 4.832 ( 0.094 0.000 1.272) 1.276 4.871 ( -0.210 0.000 -0.701) 0.731 4.871 ( 0.210 0.000 0.701) 0.731 6.619 ( 0.098 0.000 -0.103) 0.143 6.619 ( -0.098 0.000 0.103) 0.143 6.641 ( -0.103 0.000 -0.108) 0.150 6.641 ( 0.103 0.000 0.108) 0.150 6.763 ( -0.027 0.000 -1.044) 1.044 6.763 ( 0.027 0.000 1.044) 1.044 6.797 ( 0.030 0.000 -1.229) 1.230 6.797 ( -0.030 0.000 1.229) 1.230 12.284 ( -0.891 0.000 -0.393) 0.974 12.284 ( 0.891 0.000 0.393) 0.974 12.364 ( -1.565 0.000 0.425) 1.622 12.364 ( 1.565 0.000 -0.425) 1.622 12.440 ( 0.078 0.000 -0.367) 0.375 12.440 ( -0.078 0.000 0.367) 0.375 12.467 ( 0.408 0.000 -1.809) 1.854 12.467 ( -0.408 0.000 1.809) 1.854 12.531 ( 0.573 0.000 -2.650) 2.712 12.531 ( -0.573 0.000 2.650) 2.712 12.629 ( -1.245 0.000 -1.201) 1.729 12.629 ( 1.245 0.000 1.201) 1.729 12.726 ( 0.119 0.000 -4.144) 4.146 12.726 ( -0.119 0.000 4.144) 4.146 12.829 ( -2.208 0.000 -0.371) 2.239 12.829 ( 2.208 0.000 0.371) 2.239 12.971 ( -4.052 0.000 -0.295) 4.062 12.971 ( 4.052 0.000 0.295) 4.062 13.103 ( 2.997 0.000 -1.105) 3.194 13.103 ( -2.997 0.000 1.105) 3.194 13.173 ( -0.010 0.000 -0.091) 0.092 13.173 ( 0.010 0.000 0.091) 0.092 13.271 ( 0.656 0.000 -0.667) 0.936 13.271 ( -0.656 0.000 0.667) 0.936 ======================= Grid point 44 (22/28) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.166 0.000 -1.284) 1.295 0.478 ( -1.079 0.000 2.311) 2.550 0.556 ( 3.348 0.000 4.940) 5.968 0.635 ( -2.503 0.000 -1.794) 3.080 0.676 ( 5.990 0.000 -0.962) 6.066 0.739 ( 8.232 0.000 -1.149) 8.312 0.790 ( -1.655 0.000 -5.537) 5.779 0.830 ( -0.164 0.000 4.580) 4.582 0.870 ( 0.397 0.000 -2.821) 2.849 0.942 ( 1.948 0.000 -3.567) 4.064 0.978 ( -1.331 0.000 5.105) 5.276 1.008 ( -8.319 0.000 -2.423) 8.664 1.032 ( 1.300 0.000 5.520) 5.671 1.056 ( 0.157 0.000 -2.318) 2.324 1.082 ( 7.785 0.000 1.223) 7.880 1.218 ( -1.960 0.000 1.240) 2.319 1.246 ( 1.948 0.000 -0.282) 1.968 1.286 ( 3.053 0.000 9.009) 9.512 1.315 ( 0.160 0.000 -4.767) 4.769 1.324 ( 1.721 0.000 -9.722) 9.873 1.374 ( 1.024 0.000 7.625) 7.693 1.429 ( -2.165 0.000 1.564) 2.671 1.433 ( -0.685 0.000 -0.584) 0.900 1.459 ( -8.315 0.000 -8.018) 11.551 1.545 ( 2.362 0.000 -1.665) 2.889 1.567 ( 0.395 0.000 -0.519) 0.652 1.602 ( -2.011 0.000 -0.565) 2.089 1.613 ( 1.286 0.000 1.724) 2.151 1.639 ( -0.986 0.000 -1.107) 1.483 1.650 ( -3.431 0.000 6.485) 7.337 1.686 ( -1.130 0.000 -5.832) 5.940 1.704 ( -1.703 0.000 7.453) 7.645 1.770 ( -1.133 0.000 -0.126) 1.140 1.791 ( -0.047 0.000 4.110) 4.110 1.793 ( 0.092 0.000 -3.022) 3.023 1.827 ( -4.498 0.000 -2.755) 5.275 1.851 ( 2.059 0.000 -7.551) 7.827 1.901 ( -1.238 0.000 2.125) 2.460 1.970 ( 0.891 0.000 0.073) 0.894 1.971 ( 1.255 0.000 2.485) 2.784 2.011 ( -1.612 0.000 7.521) 7.692 2.016 ( -0.764 0.000 -5.921) 5.970 2.023 ( 0.163 0.000 -1.637) 1.646 2.026 ( -0.591 0.000 -0.628) 0.863 2.072 ( 3.083 0.000 4.401) 5.373 2.116 ( 2.841 0.000 -1.388) 3.162 2.131 ( 0.081 0.000 -2.483) 2.485 2.166 ( 3.384 0.000 -2.169) 4.020 2.170 ( 1.982 0.000 0.528) 2.051 2.209 ( -1.807 0.000 1.541) 2.375 2.227 ( 0.029 0.000 1.850) 1.850 2.246 ( -3.233 0.000 2.531) 4.106 2.253 ( -2.030 0.000 -0.741) 2.161 2.288 ( -2.357 0.000 1.162) 2.627 2.319 ( 0.520 0.000 1.836) 1.908 2.345 ( -0.838 0.000 -2.492) 2.629 2.378 ( 2.810 0.000 -4.277) 5.118 2.405 ( 3.407 0.000 1.128) 3.589 2.450 ( -2.734 0.000 3.005) 4.063 2.453 ( -1.017 0.000 0.063) 1.019 2.477 ( -1.638 0.000 -2.097) 2.660 2.492 ( -3.217 0.000 0.014) 3.217 2.522 ( 1.667 0.000 1.577) 2.295 2.542 ( -0.505 0.000 -4.182) 4.212 2.576 ( 1.876 0.000 1.176) 2.214 2.603 ( 0.729 0.000 2.370) 2.479 2.612 ( 0.910 0.000 -3.586) 3.700 2.641 ( 0.896 0.000 -3.247) 3.369 2.658 ( 0.058 0.000 3.398) 3.399 2.719 ( -1.974 0.000 2.902) 3.510 2.764 ( -1.073 0.000 1.004) 1.470 2.765 ( -0.484 0.000 0.189) 0.520 2.817 ( 2.605 0.000 -3.464) 4.334 2.831 ( 1.407 0.000 1.418) 1.997 2.886 ( 1.685 0.000 4.059) 4.395 2.888 ( 1.459 0.000 0.724) 1.628 2.906 ( 0.078 0.000 -5.797) 5.798 2.928 ( -1.579 0.000 1.312) 2.053 3.042 ( 1.206 0.000 -1.687) 2.073 3.057 ( -2.432 0.000 -1.758) 3.001 3.095 ( -2.070 0.000 1.053) 2.322 3.109 ( -1.452 0.000 0.903) 1.710 3.199 ( 0.023 0.000 0.457) 0.457 3.199 ( 0.449 0.000 0.376) 0.586 3.299 ( 2.079 0.000 -0.230) 2.092 3.316 ( 1.639 0.000 -0.306) 1.667 3.373 ( 2.174 0.000 -1.000) 2.393 3.393 ( 1.903 0.000 0.922) 2.115 3.433 ( -0.666 0.000 -0.935) 1.148 3.437 ( 0.051 0.000 -0.179) 0.186 3.444 ( -0.939 0.000 2.921) 3.068 3.470 ( -1.245 0.000 -0.725) 1.441 3.723 ( 1.016 0.000 -0.065) 1.018 3.727 ( 1.210 0.000 -0.192) 1.225 3.748 ( -0.982 0.000 0.429) 1.071 3.760 ( -1.541 0.000 0.253) 1.562 3.812 ( 1.406 0.000 -1.529) 2.077 3.825 ( 0.823 0.000 1.376) 1.604 3.838 ( -1.016 0.000 1.129) 1.519 3.840 ( -0.703 0.000 -1.188) 1.381 4.248 ( 0.264 0.000 0.251) 0.364 4.259 ( -0.415 0.000 0.898) 0.989 4.262 ( -0.473 0.000 0.803) 0.932 4.262 ( -0.308 0.000 -1.600) 1.630 4.280 ( 0.877 0.000 0.537) 1.028 4.288 ( 0.266 0.000 -1.519) 1.542 4.349 ( 0.207 0.000 0.230) 0.309 4.350 ( 0.161 0.000 0.198) 0.256 4.422 ( 1.020 0.000 4.142) 4.266 4.424 ( 0.979 0.000 -4.362) 4.470 4.509 ( -0.619 0.000 -5.188) 5.225 4.511 ( -0.728 0.000 5.378) 5.427 4.566 ( -0.118 0.000 -1.295) 1.300 4.566 ( -0.130 0.000 1.266) 1.272 4.603 ( 0.042 0.000 1.184) 1.185 4.603 ( 0.026 0.000 -1.176) 1.176 4.721 ( -0.345 0.000 -0.636) 0.724 4.728 ( -1.112 0.000 0.195) 1.129 4.747 ( 0.460 0.000 1.094) 1.187 4.760 ( -0.710 0.000 -0.953) 1.188 4.839 ( 0.652 0.000 -1.426) 1.568 4.840 ( 0.511 0.000 1.211) 1.314 4.862 ( -0.471 0.000 -0.636) 0.791 4.866 ( -0.640 0.000 1.135) 1.303 6.616 ( -0.101 0.000 0.143) 0.176 6.617 ( -0.193 0.000 -0.158) 0.249 6.644 ( 0.243 0.000 -0.083) 0.257 6.645 ( 0.145 0.000 0.087) 0.169 6.763 ( 0.025 0.000 -1.070) 1.070 6.764 ( -0.010 0.000 1.063) 1.064 6.798 ( 0.033 0.000 1.225) 1.225 6.798 ( 0.012 0.000 -1.222) 1.222 12.277 ( 0.300 0.000 -0.322) 0.440 12.289 ( -0.618 0.000 0.052) 0.620 12.367 ( 1.904 0.000 -0.218) 1.916 12.391 ( 0.319 0.000 -0.573) 0.656 12.444 ( 0.392 0.000 1.509) 1.559 12.445 ( 0.326 0.000 -0.837) 0.898 12.461 ( 0.007 0.000 2.074) 2.074 12.473 ( -0.240 0.000 -3.447) 3.455 12.505 ( -0.867 0.000 3.935) 4.030 12.522 ( -1.297 0.000 -2.117) 2.483 12.622 ( 0.640 0.000 -1.391) 1.531 12.639 ( -0.609 0.000 1.842) 1.940 12.724 ( 0.039 0.000 4.105) 4.105 12.726 ( -0.068 0.000 -3.990) 3.991 12.820 ( 1.276 0.000 -1.804) 2.210 12.858 ( -1.442 0.000 1.520) 2.095 12.926 ( 1.729 0.000 -2.461) 3.008 12.987 ( -2.980 0.000 1.254) 3.233 13.106 ( 3.628 0.000 1.675) 3.997 13.161 ( 2.264 0.000 -0.639) 2.353 13.164 ( -1.414 0.000 0.211) 1.430 13.174 ( 0.117 0.000 0.269) 0.293 13.238 ( -1.610 0.000 -0.089) 1.613 13.253 ( -2.036 0.000 -0.820) 2.195 ======================= Grid point 48 (23/28) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -1.631 2.375 -7.455) 7.993 0.522 ( 1.631 2.375 7.455) 7.993 0.645 ( -0.511 5.833 -2.861) 6.517 0.645 ( 0.511 5.833 2.861) 6.517 0.725 ( 0.491 2.431 -5.728) 6.242 0.725 ( -0.491 2.431 5.728) 6.242 0.837 ( 0.897 4.722 -3.303) 5.832 0.837 ( -0.897 4.722 3.303) 5.832 0.948 ( -6.722 2.639 -2.708) 7.712 0.948 ( 6.722 2.639 2.708) 7.712 0.996 ( -2.193 1.035 -0.964) 2.609 0.996 ( 2.193 1.035 0.964) 2.609 1.058 ( 2.111 2.543 -2.350) 4.055 1.058 ( -2.111 2.543 2.350) 4.055 1.170 ( -1.414 1.864 -5.495) 5.972 1.170 ( 1.414 1.864 5.495) 5.972 1.284 ( 4.587 2.040 -1.610) 5.272 1.284 ( -4.587 2.040 1.610) 5.272 1.329 ( 0.773 2.737 -1.821) 3.377 1.329 ( -0.773 2.737 1.821) 3.377 1.415 ( -0.355 0.167 -1.690) 1.735 1.415 ( 0.355 0.167 1.690) 1.735 1.534 ( 2.244 2.856 -1.917) 4.106 1.534 ( -2.244 2.856 1.917) 4.106 1.553 ( -1.821 4.644 -3.862) 6.309 1.553 ( 1.821 4.644 3.862) 6.309 1.586 ( -0.499 -0.748 -1.206) 1.504 1.586 ( 0.499 -0.748 1.206) 1.504 1.687 ( -1.378 0.295 -1.855) 2.330 1.687 ( 1.378 0.295 1.855) 2.330 1.741 ( -0.955 -0.175 -1.062) 1.439 1.741 ( 0.955 -0.175 1.062) 1.439 1.804 ( 0.093 1.977 -4.994) 5.372 1.804 ( -0.093 1.977 4.994) 5.372 1.865 ( -3.327 3.903 -0.776) 5.187 1.865 ( 3.327 3.903 0.776) 5.187 1.913 ( -0.261 -2.535 -3.097) 4.011 1.913 ( 0.261 -2.535 3.097) 4.011 1.954 ( -1.632 -0.799 -3.229) 3.706 1.954 ( 1.632 -0.799 3.229) 3.706 2.022 ( 0.552 1.295 -1.716) 2.220 2.022 ( -0.552 1.295 1.716) 2.220 2.039 ( -0.444 3.214 -2.485) 4.086 2.039 ( 0.444 3.214 2.485) 4.086 2.108 ( -0.277 1.289 -3.002) 3.279 2.108 ( 0.277 1.289 3.002) 3.279 2.134 ( -1.452 1.877 -1.732) 2.938 2.134 ( 1.452 1.877 1.732) 2.938 2.181 ( -1.641 3.847 -0.911) 4.280 2.181 ( 1.641 3.847 0.911) 4.280 2.244 ( 0.411 -0.032 -1.745) 1.793 2.244 ( -0.411 -0.032 1.745) 1.793 2.283 ( 1.328 0.314 -1.974) 2.400 2.283 ( -1.328 0.314 1.974) 2.400 2.358 ( 1.467 -1.797 -2.877) 3.696 2.358 ( -1.467 -1.797 2.877) 3.696 2.431 ( 0.213 -1.679 -1.764) 2.445 2.431 ( -0.213 -1.679 1.764) 2.445 2.451 ( 0.621 5.199 -3.004) 6.036 2.451 ( -0.621 5.199 3.004) 6.036 2.518 ( 1.213 1.643 -1.444) 2.501 2.518 ( -1.213 1.643 1.444) 2.501 2.560 ( 2.481 3.209 -2.277) 4.651 2.560 ( -2.481 3.209 2.277) 4.651 2.608 ( 0.612 2.252 -2.189) 3.200 2.608 ( -0.612 2.252 2.189) 3.200 2.640 ( -1.135 3.011 -1.271) 3.460 2.640 ( 1.135 3.011 1.271) 3.460 2.709 ( -2.107 -1.274 -3.016) 3.893 2.709 ( 2.107 -1.274 3.016) 3.893 2.755 ( -3.151 1.209 0.002) 3.375 2.755 ( 3.151 1.209 -0.002) 3.375 2.831 ( -1.034 1.308 -2.228) 2.783 2.831 ( 1.034 1.308 2.228) 2.783 2.902 ( -1.197 2.872 -2.226) 3.826 2.902 ( 1.197 2.872 2.226) 3.826 2.954 ( -1.116 3.060 -3.278) 4.621 2.954 ( 1.116 3.060 3.278) 4.621 3.047 ( -1.069 -3.830 -1.281) 4.177 3.047 ( 1.069 -3.830 1.281) 4.177 3.097 ( 0.678 -1.927 -1.182) 2.360 3.097 ( -0.678 -1.927 1.182) 2.360 3.170 ( 1.321 1.438 -4.217) 4.647 3.170 ( -1.321 1.438 4.217) 4.647 3.307 ( -0.179 0.543 -0.609) 0.835 3.307 ( 0.179 0.543 0.609) 0.835 3.354 ( -0.979 0.447 -1.270) 1.665 3.354 ( 0.979 0.447 1.270) 1.665 3.442 ( 0.001 -0.108 -1.563) 1.567 3.442 ( -0.001 -0.108 1.563) 1.567 3.470 ( -0.077 0.369 -1.099) 1.162 3.470 ( 0.077 0.369 1.099) 1.162 3.732 ( -0.066 1.407 -0.930) 1.688 3.732 ( 0.066 1.407 0.930) 1.688 3.767 ( -0.527 0.152 0.084) 0.555 3.767 ( 0.527 0.152 -0.084) 0.555 3.819 ( -0.751 1.269 -1.101) 1.840 3.819 ( 0.751 1.269 1.101) 1.840 3.871 ( -0.200 1.472 -0.953) 1.765 3.871 ( 0.200 1.472 0.953) 1.765 4.244 ( 0.020 -1.705 -0.300) 1.731 4.244 ( -0.020 -1.705 0.300) 1.731 4.259 ( 0.832 -0.296 -0.693) 1.122 4.259 ( -0.832 -0.296 0.693) 1.122 4.271 ( 0.216 -0.189 -0.622) 0.685 4.271 ( -0.216 -0.189 0.622) 0.685 4.358 ( 0.092 0.569 -0.247) 0.628 4.358 ( -0.092 0.569 0.247) 0.628 4.417 ( -0.145 0.357 -4.292) 4.309 4.417 ( 0.145 0.357 4.292) 4.309 4.505 ( 0.118 -1.080 -4.593) 4.719 4.505 ( -0.118 -1.080 4.593) 4.719 4.565 ( -0.008 -0.020 -0.694) 0.695 4.565 ( 0.008 -0.020 0.694) 0.695 4.582 ( 0.185 -1.052 -1.169) 1.583 4.582 ( -0.185 -1.052 1.169) 1.583 4.732 ( -0.858 -0.188 -0.522) 1.022 4.732 ( 0.858 -0.188 0.522) 1.022 4.743 ( -0.807 -1.227 -0.569) 1.575 4.743 ( 0.807 -1.227 0.569) 1.575 4.834 ( -0.123 0.040 -0.729) 0.741 4.834 ( 0.123 0.040 0.729) 0.741 4.863 ( 0.170 -0.722 -0.544) 0.919 4.863 ( -0.170 -0.722 0.544) 0.919 6.608 ( 0.003 -0.976 -0.154) 0.988 6.608 ( -0.003 -0.976 0.154) 0.988 6.632 ( -0.123 -0.842 -0.280) 0.896 6.632 ( 0.123 -0.842 0.280) 0.896 6.764 ( -0.011 0.116 -0.954) 0.961 6.764 ( 0.011 0.116 0.954) 0.961 6.797 ( 0.019 -0.044 -1.112) 1.113 6.797 ( -0.019 -0.044 1.112) 1.113 12.251 ( -0.605 -2.954 -0.416) 3.044 12.251 ( 0.605 -2.954 0.416) 3.044 12.326 ( -0.076 -3.429 -0.322) 3.445 12.326 ( 0.076 -3.429 0.322) 3.445 12.428 ( 0.409 -0.919 -1.639) 1.923 12.428 ( -0.409 -0.919 1.639) 1.923 12.468 ( -1.099 -0.742 -0.050) 1.327 12.468 ( 1.099 -0.742 0.050) 1.327 12.519 ( -0.541 -0.384 -2.976) 3.049 12.519 ( 0.541 -0.384 2.976) 3.049 12.615 ( -0.614 -0.839 -2.350) 2.570 12.615 ( 0.614 -0.839 2.350) 2.570 12.747 ( -0.051 1.196 -3.332) 3.541 12.747 ( 0.051 1.196 3.332) 3.541 12.818 ( -1.717 -1.362 0.061) 2.193 12.818 ( 1.717 -1.362 -0.061) 2.193 12.960 ( -3.638 -1.109 -1.486) 4.084 12.960 ( 3.638 -1.109 1.486) 4.084 13.078 ( 1.348 -2.271 -1.961) 3.289 13.078 ( -1.348 -2.271 1.961) 3.289 13.167 ( -0.564 -0.705 -0.755) 1.177 13.167 ( 0.564 -0.705 0.755) 1.177 13.260 ( -0.551 -0.025 -1.383) 1.489 13.260 ( 0.551 -0.025 1.383) 1.489 ======================= Grid point 50 (24/28) ======================= q-point: ( 0.33 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 4.072 1.400 1.033) 4.428 0.566 ( -0.481 5.066 -1.123) 5.211 0.656 ( 2.243 7.506 -0.528) 7.852 0.726 ( -0.570 6.620 1.407) 6.792 0.749 ( 5.222 3.387 1.551) 6.415 0.799 ( -0.211 -1.138 3.203) 3.406 0.821 ( -0.454 3.341 -1.125) 3.555 0.841 ( 3.289 6.029 -5.400) 8.736 0.905 ( 1.010 4.176 1.010) 4.413 0.940 ( 1.979 -0.258 -3.600) 4.116 1.000 ( -2.471 2.071 2.266) 3.941 1.011 ( -4.128 1.367 -0.274) 4.357 1.075 ( 2.648 1.712 1.123) 3.347 1.086 ( 2.034 2.949 -1.628) 3.935 1.159 ( 1.605 4.781 1.009) 5.144 1.198 ( -2.061 -0.305 0.187) 2.092 1.234 ( 2.344 -1.984 3.674) 4.789 1.294 ( 1.647 3.550 -0.318) 3.927 1.310 ( -4.837 -2.144 0.636) 5.329 1.343 ( -0.718 1.770 1.077) 2.193 1.400 ( 3.083 1.237 -5.003) 6.006 1.450 ( -3.838 4.398 0.926) 5.910 1.471 ( 1.505 1.623 -0.673) 2.314 1.516 ( -1.803 4.262 -2.430) 5.227 1.541 ( -0.741 1.757 -0.362) 1.941 1.547 ( -1.168 0.524 2.358) 2.683 1.616 ( -0.383 2.166 5.041) 5.500 1.633 ( 0.729 2.360 -0.797) 2.596 1.642 ( 0.709 2.026 -3.735) 4.308 1.670 ( -0.527 2.653 -0.658) 2.784 1.697 ( -2.386 0.667 2.572) 3.571 1.712 ( -2.914 3.133 1.381) 4.496 1.794 ( 1.087 0.556 -1.690) 2.085 1.828 ( -1.937 0.018 1.163) 2.259 1.835 ( 1.396 0.076 -5.779) 5.945 1.871 ( -0.991 2.641 3.124) 4.209 1.896 ( -0.491 0.925 -2.559) 2.765 1.923 ( -1.871 0.283 0.066) 1.893 1.960 ( 2.478 1.757 1.698) 3.480 1.991 ( -1.354 3.359 -0.615) 3.674 2.014 ( 0.619 1.004 -1.613) 1.998 2.015 ( -0.287 -0.253 1.148) 1.210 2.024 ( 1.175 -1.015 2.523) 2.962 2.052 ( -0.304 2.812 -0.995) 2.999 2.086 ( 0.918 -0.683 -1.438) 1.837 2.124 ( -1.911 -0.763 1.855) 2.770 2.127 ( 2.187 -2.069 -2.260) 3.765 2.132 ( 0.656 2.861 1.229) 3.182 2.163 ( -0.209 3.758 0.494) 3.796 2.201 ( -3.196 0.398 1.094) 3.402 2.230 ( 1.761 1.071 -0.750) 2.193 2.255 ( -1.978 -0.201 2.200) 2.965 2.267 ( -0.261 2.947 2.957) 4.183 2.315 ( -4.329 0.981 -0.994) 4.548 2.332 ( 3.944 0.865 -0.760) 4.109 2.378 ( 1.559 -0.639 -0.878) 1.900 2.400 ( 1.119 -0.116 -2.035) 2.325 2.427 ( -2.266 3.178 0.221) 3.910 2.436 ( 1.687 2.190 0.647) 2.839 2.478 ( 0.625 0.492 -0.416) 0.897 2.496 ( -1.748 1.164 -1.474) 2.566 2.517 ( -1.885 4.052 1.948) 4.875 2.555 ( 0.586 1.783 -2.220) 2.907 2.578 ( 1.727 1.391 0.163) 2.224 2.591 ( -2.452 1.787 -0.204) 3.041 2.622 ( -0.114 1.724 2.255) 2.840 2.634 ( 2.306 3.751 -2.706) 5.168 2.661 ( -1.090 0.759 1.583) 2.066 2.692 ( 2.297 3.942 -2.854) 5.382 2.734 ( 1.084 0.096 2.107) 2.371 2.736 ( -1.227 1.400 0.698) 1.988 2.769 ( -1.534 -0.481 1.417) 2.143 2.838 ( 0.454 0.363 1.334) 1.456 2.844 ( 0.727 2.189 -1.644) 2.832 2.900 ( 0.480 0.435 0.140) 0.663 2.907 ( -0.462 0.881 0.629) 1.177 2.936 ( 0.985 2.121 -1.102) 2.585 2.981 ( -1.092 3.180 -0.592) 3.414 3.010 ( 1.254 -2.001 -0.979) 2.557 3.051 ( 0.859 0.650 0.066) 1.079 3.085 ( -1.228 -0.585 0.915) 1.640 3.115 ( -0.587 -0.291 -0.517) 0.834 3.170 ( 0.426 -1.492 1.322) 2.038 3.186 ( -0.516 -0.145 -1.008) 1.142 3.306 ( 1.632 0.290 0.288) 1.682 3.331 ( 0.460 0.739 -0.810) 1.189 3.369 ( 2.693 0.123 -1.438) 3.055 3.396 ( 2.388 0.093 0.944) 2.569 3.421 ( -1.221 -0.875 0.217) 1.518 3.436 ( -0.666 0.358 -0.082) 0.760 3.455 ( -0.807 0.536 1.316) 1.634 3.466 ( -1.303 0.338 -0.196) 1.361 3.734 ( 0.461 0.738 -0.107) 0.876 3.744 ( 0.414 0.475 -0.167) 0.652 3.751 ( -0.309 1.313 0.131) 1.355 3.767 ( -0.806 0.675 0.292) 1.091 3.816 ( 0.820 0.668 -0.994) 1.452 3.838 ( -0.795 0.596 0.808) 1.280 3.854 ( 0.997 2.004 0.114) 2.242 3.876 ( -0.585 2.038 0.203) 2.130 4.238 ( -0.057 -1.642 0.055) 1.644 4.243 ( -0.519 -1.266 -0.074) 1.370 4.252 ( 0.219 -0.607 0.295) 0.709 4.259 ( -0.470 -0.582 0.207) 0.776 4.279 ( 0.779 -0.225 -0.949) 1.248 4.284 ( 0.320 -0.062 0.129) 0.351 4.359 ( 0.158 0.301 0.282) 0.442 4.360 ( 0.047 0.449 -0.080) 0.458 4.425 ( 0.863 0.154 -3.012) 3.137 4.429 ( 0.654 0.270 2.857) 2.944 4.496 ( -0.501 -1.145 3.706) 3.910 4.499 ( -0.603 -0.978 -3.594) 3.773 4.561 ( -0.095 0.009 -0.471) 0.481 4.563 ( -0.281 0.042 0.491) 0.568 4.583 ( 0.276 -1.092 0.615) 1.283 4.586 ( 0.060 -0.865 -0.631) 1.072 4.714 ( -0.697 -0.664 0.154) 0.975 4.717 ( -0.942 -0.777 -0.552) 1.340 4.746 ( 0.657 -0.085 0.339) 0.744 4.757 ( -0.157 -0.517 -0.236) 0.590 4.832 ( 0.139 -0.420 -0.598) 0.744 4.836 ( -0.051 -0.551 0.182) 0.582 4.858 ( -0.071 -0.539 0.488) 0.731 4.862 ( -0.380 -0.301 0.116) 0.498 6.606 ( -0.047 -0.930 0.076) 0.935 6.607 ( -0.180 -0.895 -0.082) 0.916 6.633 ( 0.229 -0.934 -0.200) 0.982 6.635 ( 0.079 -0.891 0.196) 0.916 6.764 ( 0.015 0.121 -0.886) 0.894 6.765 ( -0.003 0.107 0.876) 0.883 6.797 ( 0.026 -0.041 1.079) 1.080 6.798 ( 0.014 -0.054 -1.076) 1.077 12.247 ( 0.305 -2.733 -0.331) 2.770 12.256 ( -0.328 -2.946 0.264) 2.976 12.323 ( 1.150 -3.809 0.151) 3.981 12.344 ( -0.204 -4.159 -0.521) 4.196 12.429 ( 0.478 -0.931 1.866) 2.140 12.435 ( -0.076 -0.938 -0.018) 0.941 12.451 ( 0.594 -1.238 -0.731) 1.556 12.479 ( -1.295 0.507 -3.106) 3.404 12.503 ( 0.049 -1.299 0.439) 1.372 12.514 ( -0.717 0.186 2.043) 2.173 12.617 ( 0.776 -0.231 -1.970) 2.130 12.627 ( 0.056 -0.804 2.149) 2.295 12.741 ( -0.206 0.813 -3.261) 3.368 12.743 ( -0.354 1.115 3.788) 3.964 12.808 ( 0.819 -0.920 -1.262) 1.763 12.838 ( -1.144 -1.937 0.373) 2.281 12.918 ( 1.122 -0.686 -2.900) 3.184 12.971 ( -2.890 -1.752 2.749) 4.356 13.083 ( 3.410 -2.815 1.810) 4.778 13.126 ( 0.729 -3.368 -1.405) 3.721 13.156 ( -0.145 -0.522 -0.101) 0.551 13.172 ( -0.503 0.306 0.592) 0.835 13.237 ( -0.468 0.859 -0.914) 1.339 13.254 ( -1.317 0.308 0.202) 1.367 ======================= Grid point 54 (25/28) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -3.740 0.461 -2.275) 4.402 0.560 ( 3.740 0.461 2.275) 4.402 0.630 ( -3.297 -5.172 0.237) 6.138 0.630 ( 3.297 -5.172 -0.237) 6.138 0.781 ( -2.180 4.382 -0.832) 4.964 0.781 ( 2.180 4.382 0.832) 4.964 0.941 ( -0.489 -2.335 -3.745) 4.440 0.941 ( 0.489 -2.335 3.745) 4.440 1.000 ( 1.501 4.607 -1.251) 5.004 1.000 ( -1.501 4.607 1.251) 5.004 1.015 ( -2.854 3.439 -5.641) 7.197 1.015 ( 2.854 3.439 5.641) 7.197 1.130 ( -0.002 4.439 -2.090) 4.907 1.130 ( 0.002 4.439 2.090) 4.907 1.238 ( -1.045 3.106 -5.411) 6.326 1.238 ( 1.045 3.106 5.411) 6.326 1.319 ( -1.994 3.847 -2.011) 4.777 1.319 ( 1.994 3.847 2.011) 4.777 1.389 ( 0.781 0.826 -2.210) 2.485 1.389 ( -0.781 0.826 2.210) 2.485 1.444 ( -5.574 2.102 0.458) 5.975 1.444 ( 5.574 2.102 -0.458) 5.975 1.580 ( -1.148 -0.839 -4.022) 4.266 1.580 ( 1.148 -0.839 4.022) 4.266 1.604 ( -2.391 1.990 -1.997) 3.697 1.604 ( 2.391 1.990 1.997) 3.697 1.670 ( -0.113 4.026 -1.717) 4.378 1.670 ( 0.113 4.026 1.717) 4.378 1.702 ( 2.621 0.999 -2.017) 3.455 1.702 ( -2.621 0.999 2.017) 3.455 1.749 ( 1.676 1.046 -3.834) 4.313 1.749 ( -1.676 1.046 3.834) 4.313 1.826 ( 0.288 -0.482 -3.125) 3.175 1.826 ( -0.288 -0.482 3.125) 3.175 1.876 ( -3.379 1.163 -3.706) 5.148 1.876 ( 3.379 1.163 3.706) 5.148 1.909 ( -1.344 0.004 -2.925) 3.219 1.909 ( 1.344 0.004 2.925) 3.219 1.982 ( -2.027 2.977 -4.204) 5.536 1.982 ( 2.027 2.977 4.204) 5.536 2.028 ( -1.445 -2.187 -1.851) 3.209 2.028 ( 1.445 -2.187 1.851) 3.209 2.073 ( -1.430 2.307 -0.972) 2.883 2.073 ( 1.430 2.307 0.972) 2.883 2.155 ( 0.049 2.154 -1.312) 2.523 2.155 ( -0.049 2.154 1.312) 2.523 2.187 ( 1.671 3.451 -1.999) 4.324 2.187 ( -1.671 3.451 1.999) 4.324 2.246 ( -1.579 3.772 -2.141) 4.616 2.246 ( 1.579 3.772 2.141) 4.616 2.279 ( 0.257 1.275 -3.099) 3.360 2.279 ( -0.257 1.275 3.099) 3.360 2.331 ( 0.835 0.570 -1.421) 1.744 2.331 ( -0.835 0.570 1.421) 1.744 2.373 ( -2.049 6.037 -0.851) 6.432 2.373 ( 2.049 6.037 0.851) 6.432 2.403 ( 1.469 0.202 -1.848) 2.369 2.403 ( -1.469 0.202 1.848) 2.369 2.532 ( -2.618 1.917 -2.024) 3.824 2.532 ( 2.618 1.917 2.024) 3.824 2.571 ( -1.135 3.055 -0.969) 3.400 2.571 ( 1.135 3.055 0.969) 3.400 2.594 ( 0.671 -2.504 -2.668) 3.720 2.594 ( -0.671 -2.504 2.668) 3.720 2.653 ( 0.195 3.228 -2.065) 3.837 2.653 ( -0.195 3.228 2.065) 3.837 2.688 ( 0.870 3.774 -1.961) 4.341 2.688 ( -0.870 3.774 1.961) 4.341 2.748 ( -1.311 0.667 -2.819) 3.180 2.748 ( 1.311 0.667 2.819) 3.180 2.773 ( -1.441 3.401 -1.661) 4.050 2.773 ( 1.441 3.401 1.661) 4.050 2.886 ( -2.429 1.943 -1.270) 3.360 2.886 ( 2.429 1.943 1.270) 3.360 2.944 ( -2.756 0.642 -1.255) 3.096 2.944 ( 2.756 0.642 1.255) 3.096 2.971 ( 3.220 1.374 -3.041) 4.637 2.971 ( -3.220 1.374 3.041) 4.637 3.035 ( 1.627 1.130 -1.141) 2.286 3.035 ( -1.627 1.130 1.141) 2.286 3.072 ( -1.798 -0.100 0.238) 1.816 3.072 ( 1.798 -0.100 -0.238) 1.816 3.185 ( 1.881 -0.364 -3.713) 4.178 3.185 ( -1.881 -0.364 3.713) 4.178 3.312 ( -1.595 0.481 -0.006) 1.666 3.312 ( 1.595 0.481 0.006) 1.666 3.374 ( -0.533 1.047 -0.543) 1.294 3.374 ( 0.533 1.047 0.543) 1.294 3.442 ( 1.049 -0.056 -1.531) 1.856 3.442 ( -1.049 -0.056 1.531) 1.856 3.481 ( 0.073 0.698 -0.666) 0.967 3.481 ( -0.073 0.698 0.666) 0.967 3.752 ( 0.216 0.400 -0.737) 0.866 3.752 ( -0.216 0.400 0.737) 0.866 3.773 ( -0.241 0.122 -0.522) 0.588 3.773 ( 0.241 0.122 0.522) 0.588 3.853 ( -0.555 1.727 -0.483) 1.878 3.853 ( 0.555 1.727 0.483) 1.878 3.893 ( 0.158 0.625 -1.383) 1.526 3.893 ( -0.158 0.625 1.383) 1.526 4.207 ( -0.271 -2.711 -0.475) 2.765 4.207 ( 0.271 -2.711 0.475) 2.765 4.234 ( -0.027 -0.612 -1.224) 1.369 4.234 ( 0.027 -0.612 1.224) 1.369 4.270 ( -0.069 -0.230 -0.651) 0.694 4.270 ( 0.069 -0.230 0.651) 0.694 4.332 ( 0.192 -2.986 -0.871) 3.117 4.332 ( -0.192 -2.986 0.871) 3.117 4.430 ( -0.158 1.069 -3.085) 3.269 4.430 ( 0.158 1.069 3.085) 3.269 4.484 ( 0.042 -0.562 -3.171) 3.221 4.484 ( -0.042 -0.562 3.171) 3.221 4.584 ( -0.126 1.464 -0.475) 1.545 4.584 ( 0.126 1.464 0.475) 1.545 4.593 ( 0.159 2.157 -0.704) 2.274 4.593 ( -0.159 2.157 0.704) 2.274 4.717 ( -1.285 -0.941 -0.074) 1.594 4.717 ( 1.285 -0.941 0.074) 1.594 4.727 ( -0.765 -0.173 -0.331) 0.851 4.727 ( 0.765 -0.173 0.331) 0.851 4.825 ( -0.291 -0.997 -1.031) 1.463 4.825 ( 0.291 -0.997 1.031) 1.463 4.844 ( -0.060 -1.037 -1.047) 1.475 4.844 ( 0.060 -1.037 1.047) 1.475 6.582 ( -0.037 -1.321 -0.257) 1.347 6.582 ( 0.037 -1.321 0.257) 1.347 6.610 ( -0.066 -1.133 -0.465) 1.227 6.610 ( 0.066 -1.133 0.465) 1.227 6.768 ( 0.006 0.235 -0.702) 0.741 6.768 ( -0.006 0.235 0.702) 0.741 6.794 ( 0.001 -0.261 -0.790) 0.832 6.794 ( -0.001 -0.261 0.790) 0.832 12.178 ( -0.290 -3.526 -0.530) 3.577 12.178 ( 0.290 -3.526 0.530) 3.577 12.234 ( 0.422 -4.848 -0.942) 4.956 12.234 ( -0.422 -4.848 0.942) 4.956 12.410 ( 0.277 -0.704 -1.129) 1.359 12.410 ( -0.277 -0.704 1.129) 1.359 12.434 ( -0.849 -1.804 -0.467) 2.048 12.434 ( 0.849 -1.804 0.467) 2.048 12.526 ( -0.614 0.531 -3.551) 3.642 12.526 ( 0.614 0.531 3.551) 3.642 12.602 ( 0.256 -0.403 -3.601) 3.632 12.602 ( -0.256 -0.403 3.601) 3.632 12.757 ( 1.204 -0.777 -3.554) 3.832 12.757 ( -1.204 -0.777 3.554) 3.832 12.765 ( -1.102 -2.854 -1.901) 3.602 12.765 ( 1.102 -2.854 1.901) 3.602 12.927 ( -1.450 -1.839 -1.686) 2.885 12.927 ( 1.450 -1.839 1.686) 2.885 13.025 ( 0.946 -2.241 -2.087) 3.206 13.025 ( -0.946 -2.241 2.087) 3.206 13.162 ( -0.766 0.482 -1.204) 1.507 13.162 ( 0.766 0.482 1.204) 1.507 13.276 ( -0.232 1.076 -1.593) 1.937 13.276 ( 0.232 1.076 1.593) 1.937 ======================= Grid point 56 (26/28) ======================= q-point: ( 0.33 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 4.858 -0.124 -0.060) 4.860 0.628 ( -0.892 -7.106 -2.756) 7.674 0.665 ( 4.059 1.454 -2.100) 4.796 0.730 ( -1.621 2.525 3.954) 4.964 0.801 ( 9.334 0.264 1.709) 9.493 0.862 ( 3.520 1.069 4.816) 6.060 0.898 ( -2.688 0.389 -0.769) 2.823 0.929 ( -4.083 2.781 -7.658) 9.113 0.960 ( 1.259 1.738 -0.969) 2.355 1.010 ( 1.280 3.412 1.019) 3.784 1.032 ( 2.043 2.540 4.001) 5.161 1.090 ( 2.267 4.312 -0.368) 4.886 1.102 ( 0.837 4.628 -0.954) 4.799 1.114 ( -2.253 4.303 -2.931) 5.673 1.222 ( 0.543 2.331 2.819) 3.698 1.266 ( -2.354 2.879 -0.274) 3.729 1.277 ( -1.674 4.197 -0.553) 4.552 1.293 ( -3.049 1.123 4.170) 5.286 1.348 ( -2.278 0.051 0.471) 2.326 1.358 ( -2.008 1.502 -1.208) 2.783 1.428 ( 3.229 2.549 -1.976) 4.564 1.507 ( -2.929 1.224 -1.467) 3.497 1.536 ( 0.786 0.712 -2.279) 2.513 1.561 ( -1.643 0.068 -0.843) 1.848 1.580 ( 0.012 0.656 1.480) 1.619 1.617 ( -2.983 3.097 2.051) 4.764 1.675 ( 2.978 2.083 -0.525) 3.672 1.689 ( 2.142 0.338 1.554) 2.667 1.704 ( 2.293 1.256 -0.005) 2.615 1.742 ( -2.024 0.916 -1.742) 2.824 1.752 ( 0.305 3.557 -0.342) 3.587 1.773 ( 0.860 4.731 0.746) 4.866 1.789 ( -2.580 0.459 -0.835) 2.751 1.808 ( 0.809 -2.151 -0.436) 2.340 1.824 ( -0.092 4.683 2.067) 5.120 1.876 ( -0.920 0.029 -3.931) 4.038 1.906 ( 0.028 -0.668 -0.370) 0.764 1.959 ( -2.551 -1.872 2.948) 4.325 1.978 ( 0.950 -1.725 1.216) 2.314 1.997 ( 0.553 -0.734 1.880) 2.093 2.012 ( -0.117 2.174 -2.373) 3.221 2.022 ( 1.949 -0.561 3.607) 4.138 2.074 ( 0.180 0.789 4.280) 4.356 2.087 ( 1.121 3.517 -0.444) 3.718 2.121 ( -3.395 6.202 -5.824) 9.160 2.131 ( -3.007 3.445 -1.878) 4.944 2.162 ( 0.871 1.757 0.569) 2.042 2.202 ( -2.454 4.803 1.899) 5.718 2.225 ( 3.116 4.443 0.936) 5.507 2.264 ( 1.605 4.322 -2.141) 5.083 2.289 ( 0.252 2.696 1.651) 3.171 2.297 ( -1.146 2.006 -0.149) 2.315 2.305 ( -0.610 0.751 0.650) 1.166 2.335 ( -2.781 4.240 -1.551) 5.302 2.355 ( 1.579 -0.065 -0.302) 1.609 2.381 ( -0.467 0.411 0.970) 1.152 2.416 ( 1.705 1.518 -1.805) 2.910 2.435 ( 0.782 0.141 -0.381) 0.882 2.486 ( -0.543 -0.061 -2.711) 2.765 2.512 ( -2.112 4.013 1.365) 4.735 2.547 ( 0.123 2.373 2.136) 3.196 2.577 ( -1.381 3.966 -0.637) 4.248 2.597 ( 0.358 0.466 0.846) 1.030 2.615 ( -0.159 0.453 -2.237) 2.288 2.652 ( 0.200 2.995 -1.314) 3.277 2.663 ( 0.552 2.206 2.405) 3.310 2.687 ( 1.286 0.299 0.113) 1.325 2.709 ( 0.037 -0.004 1.149) 1.150 2.720 ( 0.979 3.110 -1.090) 3.438 2.772 ( 0.018 2.532 1.240) 2.819 2.779 ( 1.493 2.115 -0.756) 2.697 2.827 ( 0.936 3.500 -0.306) 3.636 2.836 ( -1.895 0.591 -0.426) 2.030 2.869 ( -2.163 2.319 -0.638) 3.235 2.906 ( -1.435 0.819 1.532) 2.253 2.927 ( -1.252 1.083 -0.118) 1.659 2.980 ( 1.751 2.494 -0.297) 3.062 2.996 ( 0.795 0.714 -0.333) 1.119 3.046 ( 1.743 2.433 0.693) 3.072 3.076 ( 1.002 -0.194 -0.232) 1.046 3.081 ( 1.851 0.735 0.674) 2.103 3.103 ( -0.456 0.201 -0.731) 0.885 3.154 ( 0.493 -0.293 1.990) 2.071 3.190 ( -1.650 -0.359 -1.860) 2.512 3.308 ( 1.566 0.475 -0.233) 1.653 3.339 ( -0.229 0.230 -0.302) 0.444 3.376 ( 1.396 0.000 -0.648) 1.539 3.397 ( 0.819 -0.325 -0.443) 0.986 3.417 ( -0.396 0.684 1.924) 2.081 3.441 ( -1.110 0.459 -1.491) 1.915 3.475 ( -0.170 0.917 1.368) 1.656 3.480 ( -0.484 0.623 -0.248) 0.827 3.747 ( -0.089 0.360 0.369) 0.523 3.750 ( -0.356 0.451 -0.465) 0.739 3.775 ( 0.393 0.215 -0.747) 0.871 3.778 ( 0.120 0.210 0.662) 0.705 3.845 ( 0.122 1.832 -0.212) 1.848 3.857 ( -0.830 1.198 0.308) 1.489 3.889 ( 0.871 1.043 0.466) 1.437 3.902 ( -0.167 0.432 -0.320) 0.563 4.202 ( 0.117 -2.327 -0.171) 2.336 4.210 ( -0.570 -2.818 0.303) 2.890 4.225 ( 0.341 -0.294 -0.467) 0.649 4.235 ( -0.465 -0.823 0.498) 1.068 4.276 ( 0.859 -0.037 -0.610) 1.054 4.282 ( 0.459 -0.136 0.281) 0.555 4.325 ( -0.313 -3.438 0.929) 3.576 4.329 ( -0.476 -3.490 -0.707) 3.593 4.433 ( 0.485 0.865 -1.840) 2.090 4.437 ( 0.234 0.823 1.718) 1.919 4.478 ( -0.111 -0.318 0.689) 0.767 4.483 ( -0.379 -0.384 -0.642) 0.838 4.583 ( 0.159 1.769 0.333) 1.807 4.587 ( -0.200 1.932 0.069) 1.943 4.591 ( 0.188 1.763 0.729) 1.917 4.594 ( -0.072 1.767 -1.134) 2.100 4.698 ( -0.413 -0.437 0.010) 0.602 4.705 ( -1.037 -0.191 -0.060) 1.056 4.738 ( 0.722 -1.012 -0.072) 1.245 4.741 ( 0.358 -0.510 0.068) 0.627 4.817 ( -0.062 -0.893 -0.850) 1.234 4.825 ( -0.862 -0.523 0.501) 1.126 4.839 ( 0.587 -1.231 0.165) 1.374 4.848 ( -0.233 -1.110 0.174) 1.148 6.581 ( 0.027 -1.261 -0.031) 1.262 6.583 ( -0.103 -1.290 0.037) 1.295 6.610 ( 0.145 -1.168 -0.192) 1.192 6.612 ( -0.002 -1.201 0.184) 1.215 6.768 ( 0.008 0.231 0.303) 0.381 6.768 ( -0.001 0.235 -0.308) 0.388 6.794 ( 0.017 -0.268 -0.783) 0.828 6.794 ( 0.013 -0.258 0.783) 0.825 12.178 ( 0.278 -3.438 -0.541) 3.492 12.182 ( -0.024 -3.594 0.576) 3.640 12.228 ( 0.346 -4.773 0.543) 4.816 12.239 ( -0.351 -5.238 -0.630) 5.287 12.407 ( -0.086 -1.202 3.217) 3.435 12.410 ( -0.444 -1.613 -2.624) 3.112 12.427 ( 1.489 -0.495 0.223) 1.585 12.458 ( -0.613 -1.640 -1.095) 2.065 12.499 ( -0.220 0.580 -1.558) 1.677 12.517 ( -1.263 -0.013 1.564) 2.010 12.610 ( 0.690 -0.880 3.602) 3.772 12.615 ( 0.439 -0.256 -3.332) 3.370 12.738 ( -0.368 -0.877 0.173) 0.966 12.741 ( -0.710 -1.811 0.334) 1.973 12.787 ( 1.097 -1.319 -0.448) 1.773 12.792 ( 1.012 -1.507 -0.241) 1.831 12.903 ( -0.355 -0.810 -2.775) 2.912 12.926 ( -2.000 -1.612 3.268) 4.156 13.007 ( 1.511 -3.592 1.254) 4.094 13.041 ( -1.088 -3.873 -1.846) 4.426 13.167 ( 1.299 1.160 -0.300) 1.767 13.180 ( 0.442 0.627 1.286) 1.498 13.265 ( -0.421 1.385 -1.495) 2.081 13.271 ( -0.714 1.028 0.842) 1.508 ======================= Grid point 60 (27/28) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -3.260 -2.497 -1.640) 4.421 0.516 ( 3.260 -2.497 1.640) 4.421 0.580 ( -3.311 -0.638 -2.370) 4.122 0.580 ( 3.311 -0.638 2.370) 4.122 0.809 ( -0.111 -0.499 -1.747) 1.820 0.809 ( 0.111 -0.499 1.747) 1.820 0.942 ( -0.671 1.896 -1.097) 2.291 0.942 ( 0.671 1.896 1.097) 2.291 1.008 ( 1.291 -1.189 -2.787) 3.294 1.008 ( -1.291 -1.189 2.787) 3.294 1.112 ( -1.292 3.002 -1.851) 3.756 1.112 ( 1.292 3.002 1.851) 3.756 1.248 ( 0.386 5.786 -1.262) 5.934 1.248 ( -0.386 5.786 1.262) 5.934 1.298 ( -3.461 2.161 -3.430) 5.330 1.298 ( 3.461 2.161 3.430) 5.330 1.372 ( -1.525 -0.836 -0.604) 1.840 1.372 ( 1.525 -0.836 0.604) 1.840 1.395 ( -0.623 1.806 -2.522) 3.164 1.395 ( 0.623 1.806 2.522) 3.164 1.454 ( -1.356 -3.157 -3.313) 4.773 1.454 ( 1.356 -3.157 3.313) 4.773 1.564 ( 0.002 2.396 -1.057) 2.618 1.564 ( -0.002 2.396 1.057) 2.618 1.635 ( -0.286 -0.500 -1.564) 1.667 1.635 ( 0.286 -0.500 1.564) 1.667 1.688 ( 0.360 -0.052 -2.396) 2.423 1.688 ( -0.360 -0.052 2.396) 2.423 1.718 ( 0.323 -0.770 -1.630) 1.831 1.718 ( -0.323 -0.770 1.630) 1.831 1.754 ( -1.059 0.932 -0.868) 1.656 1.754 ( 1.059 0.932 0.868) 1.656 1.823 ( -3.152 0.452 -1.494) 3.517 1.823 ( 3.152 0.452 1.494) 3.517 1.873 ( 1.433 -2.013 -0.703) 2.569 1.873 ( -1.433 -2.013 0.703) 2.569 1.929 ( -1.550 0.774 -1.611) 2.366 1.929 ( 1.550 0.774 1.611) 2.366 1.958 ( -1.004 -2.066 -2.564) 3.442 1.958 ( 1.004 -2.066 2.564) 3.442 2.043 ( -5.131 2.802 -2.213) 6.251 2.043 ( 5.131 2.802 2.213) 6.251 2.095 ( -1.614 -1.014 -1.451) 2.395 2.095 ( 1.614 -1.014 1.451) 2.395 2.189 ( 0.758 1.858 -1.558) 2.541 2.189 ( -0.758 1.858 1.558) 2.541 2.262 ( -1.073 -0.434 -1.381) 1.802 2.262 ( 1.073 -0.434 1.381) 1.802 2.302 ( 0.168 1.971 -0.679) 2.091 2.302 ( -0.168 1.971 0.679) 2.091 2.333 ( -1.375 1.618 -0.916) 2.312 2.333 ( 1.375 1.618 0.916) 2.312 2.364 ( 0.902 2.165 -2.507) 3.433 2.364 ( -0.902 2.165 2.507) 3.433 2.403 ( -0.440 1.603 -1.299) 2.109 2.403 ( 0.440 1.603 1.299) 2.109 2.499 ( 0.443 4.638 -1.094) 4.786 2.499 ( -0.443 4.638 1.094) 4.786 2.523 ( -1.449 -0.708 -1.526) 2.220 2.523 ( 1.449 -0.708 1.526) 2.220 2.580 ( 0.475 0.181 -1.951) 2.016 2.580 ( -0.475 0.181 1.951) 2.016 2.637 ( -0.671 1.970 -0.274) 2.099 2.637 ( 0.671 1.970 0.274) 2.099 2.699 ( -1.413 1.584 -0.679) 2.229 2.699 ( 1.413 1.584 0.679) 2.229 2.733 ( -0.089 -1.342 -1.529) 2.037 2.733 ( 0.089 -1.342 1.529) 2.037 2.758 ( 0.791 2.457 -1.572) 3.022 2.758 ( -0.791 2.457 1.572) 3.022 2.837 ( 0.072 1.033 -0.946) 1.402 2.837 ( -0.072 1.033 0.946) 1.402 2.885 ( -2.030 -0.671 -0.738) 2.262 2.885 ( 2.030 -0.671 0.738) 2.262 2.963 ( -1.860 1.212 -2.163) 3.100 2.963 ( 1.860 1.212 2.163) 3.100 2.990 ( -1.184 -0.864 -2.309) 2.734 2.990 ( 1.184 -0.864 2.309) 2.734 3.077 ( 0.151 1.697 -0.300) 1.729 3.077 ( -0.151 1.697 0.300) 1.729 3.082 ( -1.087 1.406 -0.713) 1.915 3.082 ( 1.087 1.406 0.713) 1.915 3.163 ( 1.019 -1.162 -1.880) 2.434 3.163 ( -1.019 -1.162 1.880) 2.434 3.324 ( -0.519 0.386 -0.591) 0.876 3.324 ( 0.519 0.386 0.591) 0.876 3.382 ( 0.078 -0.155 -0.364) 0.404 3.382 ( -0.078 -0.155 0.364) 0.404 3.450 ( 0.465 0.975 -1.528) 1.871 3.450 ( -0.465 0.975 1.528) 1.871 3.485 ( -0.099 -0.521 -0.711) 0.887 3.485 ( 0.099 -0.521 0.711) 0.887 3.757 ( 0.193 0.290 -0.248) 0.428 3.757 ( -0.193 0.290 0.248) 0.428 3.767 ( -0.185 -0.540 -0.377) 0.684 3.767 ( 0.185 -0.540 0.377) 0.684 3.882 ( -0.218 0.928 -0.677) 1.170 3.882 ( 0.218 0.928 0.677) 1.170 3.899 ( 0.011 -0.017 -1.177) 1.177 3.899 ( -0.011 -0.017 1.177) 1.177 4.143 ( -0.076 -2.130 -0.368) 2.163 4.143 ( 0.076 -2.130 0.368) 2.163 4.239 ( -0.034 -1.463 -0.437) 1.527 4.239 ( 0.034 -1.463 0.437) 1.527 4.255 ( -0.399 1.229 -0.355) 1.340 4.255 ( 0.399 1.229 0.355) 1.340 4.285 ( 0.018 -1.302 -0.925) 1.597 4.285 ( -0.018 -1.302 0.925) 1.597 4.456 ( -0.089 1.209 -1.776) 2.150 4.456 ( 0.089 1.209 1.776) 2.150 4.478 ( 0.036 -0.259 -1.745) 1.765 4.478 ( -0.036 -0.259 1.745) 1.765 4.604 ( 0.062 0.327 -0.373) 0.500 4.604 ( -0.062 0.327 0.373) 0.500 4.637 ( -0.033 1.294 -0.303) 1.329 4.637 ( 0.033 1.294 0.303) 1.329 4.716 ( -0.528 0.822 -0.491) 1.093 4.716 ( 0.528 0.822 0.491) 1.093 4.728 ( -0.159 0.028 -0.682) 0.701 4.728 ( 0.159 0.028 0.682) 0.701 4.804 ( -0.177 -0.492 -1.078) 1.198 4.804 ( 0.177 -0.492 1.078) 1.198 4.819 ( 0.174 -1.279 -1.155) 1.732 4.819 ( -0.174 -1.279 1.155) 1.732 6.561 ( -0.022 -0.582 -0.135) 0.598 6.561 ( 0.022 -0.582 0.135) 0.598 6.590 ( -0.014 -0.572 -0.245) 0.622 6.590 ( 0.014 -0.572 0.245) 0.622 6.774 ( 0.006 0.297 -0.327) 0.442 6.774 ( -0.006 0.297 0.327) 0.442 6.787 ( -0.004 -0.354 -0.346) 0.494 6.787 ( 0.004 -0.354 0.346) 0.494 12.124 ( -0.100 -1.263 -0.505) 1.364 12.124 ( 0.100 -1.263 0.505) 1.364 12.151 ( 0.109 -2.535 -0.708) 2.634 12.151 ( -0.109 -2.535 0.708) 2.634 12.398 ( 0.093 -0.366 -2.490) 2.518 12.398 ( -0.093 -0.366 2.490) 2.518 12.409 ( 0.278 -0.556 -2.961) 3.026 12.409 ( -0.278 -0.556 2.961) 3.026 12.531 ( -0.222 0.027 -1.178) 1.199 12.531 ( 0.222 0.027 1.178) 1.199 12.600 ( 0.416 0.145 -2.545) 2.583 12.600 ( -0.416 0.145 2.545) 2.583 12.693 ( -0.009 -2.196 -1.879) 2.890 12.693 ( 0.009 -2.196 1.879) 2.890 12.757 ( 0.285 -0.117 -0.636) 0.707 12.757 ( -0.285 -0.117 0.636) 0.707 12.893 ( -0.588 -1.066 -0.123) 1.224 12.893 ( 0.588 -1.066 0.123) 1.224 12.996 ( 0.013 -0.586 -0.333) 0.674 12.996 ( -0.013 -0.586 0.333) 0.674 13.177 ( -0.219 0.551 -0.521) 0.789 13.177 ( 0.219 0.551 0.521) 0.789 13.293 ( -0.048 0.425 -0.667) 0.792 13.293 ( 0.048 0.425 0.667) 0.792 ======================= Grid point 62 (28/28) ======================= q-point: ( 0.33 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 1.454 -2.438 1.439) 3.182 0.498 ( 1.837 -3.250 -1.957) 4.215 0.708 ( 7.509 1.701 -4.323) 8.830 0.746 ( 4.336 -2.836 -1.313) 5.344 0.797 ( 0.619 1.628 2.650) 3.171 0.816 ( -0.368 -1.684 2.212) 2.805 0.913 ( -1.075 1.208 4.142) 4.446 0.940 ( -2.786 -1.231 -0.695) 3.124 1.029 ( 6.272 3.230 1.865) 7.297 1.059 ( 4.185 0.643 -2.046) 4.703 1.110 ( 1.999 3.805 -1.734) 4.635 1.152 ( 2.191 0.632 -0.597) 2.357 1.213 ( -3.060 3.900 0.289) 4.966 1.236 ( -2.876 5.393 -0.651) 6.147 1.256 ( -1.958 1.662 -0.941) 2.735 1.308 ( -2.744 1.310 -0.621) 3.104 1.341 ( -2.263 2.205 2.848) 4.254 1.347 ( -0.269 1.675 1.451) 2.232 1.373 ( -2.021 -0.125 -1.263) 2.387 1.384 ( -1.996 3.406 0.932) 4.057 1.456 ( 1.612 -4.165 -3.713) 5.808 1.476 ( 1.952 -0.776 1.840) 2.792 1.504 ( -3.686 -1.758 0.422) 4.106 1.539 ( -3.575 -0.104 -1.612) 3.923 1.597 ( -0.205 0.777 -2.345) 2.478 1.635 ( -2.191 -1.070 -0.585) 2.507 1.663 ( 0.335 -0.654 0.283) 0.787 1.688 ( -1.401 -1.394 -0.371) 2.011 1.736 ( 1.746 1.279 1.499) 2.633 1.743 ( 1.990 -0.484 -0.349) 2.078 1.753 ( 1.423 -0.540 2.065) 2.565 1.777 ( 0.025 -0.101 0.586) 0.595 1.820 ( 2.047 2.552 0.890) 3.390 1.866 ( -2.928 1.375 0.459) 3.268 1.874 ( -0.092 0.511 -0.417) 0.666 1.894 ( 0.262 -1.044 -0.129) 1.084 1.895 ( 0.439 -0.379 -2.313) 2.384 1.922 ( -0.126 -0.891 2.281) 2.452 1.932 ( -0.285 -1.708 -0.374) 1.772 1.950 ( -0.332 -1.601 0.721) 1.787 2.008 ( 2.256 2.201 -0.962) 3.295 2.069 ( 0.103 -1.579 -0.453) 1.646 2.092 ( -3.951 1.860 1.112) 4.506 2.116 ( -1.481 -0.390 1.298) 2.007 2.172 ( 3.742 2.948 0.440) 4.784 2.230 ( 0.428 -1.134 -0.061) 1.214 2.250 ( -0.331 1.083 -0.021) 1.133 2.258 ( -0.819 4.034 0.996) 4.235 2.287 ( 0.438 -0.302 1.704) 1.785 2.303 ( -0.230 2.031 0.699) 2.160 2.324 ( 1.646 0.192 -1.464) 2.212 2.344 ( -0.576 -0.181 -0.030) 0.604 2.377 ( -0.069 4.220 -3.693) 5.608 2.391 ( 0.813 4.816 -0.399) 4.900 2.419 ( 2.774 2.683 -0.859) 3.954 2.446 ( 2.701 2.262 -0.498) 3.558 2.470 ( -2.218 1.879 -1.246) 3.162 2.474 ( -1.989 5.578 -1.969) 6.240 2.493 ( -0.611 2.421 0.662) 2.583 2.531 ( -0.801 -1.342 3.226) 3.585 2.554 ( -0.767 -2.162 0.378) 2.325 2.591 ( -1.958 -2.411 -0.299) 3.121 2.625 ( 0.560 2.716 -1.234) 3.036 2.650 ( -0.240 2.351 0.779) 2.488 2.667 ( -0.359 0.760 -1.063) 1.355 2.686 ( -2.355 0.771 2.124) 3.263 2.707 ( 0.089 -0.828 -0.150) 0.846 2.715 ( -0.723 -1.328 0.739) 1.683 2.771 ( 0.501 1.568 -0.593) 1.750 2.786 ( -0.578 3.083 -0.051) 3.137 2.810 ( 1.717 -0.706 -0.966) 2.093 2.845 ( -1.324 -1.194 0.747) 1.933 2.896 ( 1.847 2.646 -2.164) 3.886 2.926 ( -0.156 0.531 1.747) 1.832 2.930 ( -0.012 1.398 -0.027) 1.399 2.953 ( -1.542 0.526 -0.508) 1.707 3.004 ( 1.429 0.647 0.357) 1.609 3.012 ( 0.829 0.212 0.885) 1.231 3.080 ( 1.470 1.253 -0.026) 1.932 3.087 ( 0.838 1.086 -1.125) 1.774 3.100 ( 0.803 1.020 1.615) 2.072 3.109 ( 0.511 -0.595 0.473) 0.916 3.150 ( 0.270 0.293 0.804) 0.897 3.171 ( -0.624 -1.166 -1.706) 2.159 3.329 ( 1.172 1.026 -0.443) 1.619 3.341 ( 0.529 -0.234 -0.078) 0.584 3.376 ( -0.120 0.198 0.218) 0.318 3.384 ( -0.553 -0.478 -0.156) 0.748 3.437 ( 0.129 0.942 1.132) 1.478 3.452 ( -0.791 0.141 -1.268) 1.501 3.479 ( -0.078 -0.233 0.324) 0.407 3.484 ( -0.357 -0.273 0.191) 0.488 3.754 ( 0.076 0.433 0.183) 0.476 3.758 ( -0.254 0.256 -0.217) 0.421 3.767 ( 0.323 -0.522 -0.255) 0.665 3.770 ( 0.044 -0.649 0.234) 0.692 3.877 ( -0.114 0.990 -0.528) 1.128 3.880 ( -0.357 0.746 0.390) 0.914 3.901 ( 0.343 0.207 0.265) 0.480 3.904 ( 0.054 -0.103 -0.132) 0.176 4.145 ( 0.255 -1.958 -0.189) 1.983 4.147 ( 0.155 -2.146 0.250) 2.166 4.232 ( -0.163 -0.609 -0.286) 0.692 4.236 ( -0.506 -1.088 0.419) 1.271 4.257 ( 0.529 0.321 -0.907) 1.098 4.263 ( 0.119 -0.089 0.566) 0.585 4.279 ( -0.217 -0.851 0.281) 0.922 4.282 ( -0.362 -0.938 -0.068) 1.008 4.457 ( 0.176 1.216 -1.411) 1.871 4.459 ( 0.059 1.052 1.442) 1.786 4.476 ( 0.001 -0.157 0.582) 0.603 4.478 ( -0.117 -0.297 -0.624) 0.700 4.607 ( 0.296 0.439 0.349) 0.634 4.608 ( 0.240 0.289 -0.425) 0.567 4.633 ( -0.301 1.236 -0.290) 1.305 4.633 ( -0.334 1.149 0.317) 1.238 4.710 ( 0.035 1.350 -0.473) 1.431 4.717 ( -0.604 1.050 0.266) 1.241 4.727 ( 0.348 -0.005 0.189) 0.396 4.730 ( -0.054 -0.490 0.070) 0.498 4.804 ( 0.151 -0.239 -1.153) 1.187 4.810 ( -0.206 -0.893 1.002) 1.358 4.812 ( 0.176 -0.943 0.640) 1.153 4.819 ( -0.255 -1.389 -0.544) 1.513 6.561 ( 0.026 -0.539 -0.049) 0.542 6.561 ( -0.025 -0.609 0.048) 0.612 6.590 ( 0.055 -0.543 -0.050) 0.548 6.591 ( -0.002 -0.622 0.051) 0.625 6.774 ( 0.004 0.295 0.159) 0.335 6.774 ( -0.005 0.288 -0.157) 0.328 6.787 ( 0.020 -0.347 -0.223) 0.413 6.787 ( 0.011 -0.351 0.220) 0.414 12.125 ( 0.211 -1.181 -0.549) 1.319 12.128 ( 0.104 -1.305 0.496) 1.400 12.147 ( -0.018 -2.446 0.349) 2.471 12.151 ( -0.224 -2.728 -0.277) 2.751 12.384 ( -0.470 -0.613 -0.714) 1.052 12.385 ( -0.590 -0.672 1.629) 1.858 12.425 ( 1.351 0.184 -0.513) 1.457 12.434 ( 0.810 -0.730 -1.024) 1.496 12.509 ( -1.180 0.389 -0.511) 1.343 12.515 ( -1.367 -0.191 0.731) 1.562 12.592 ( 0.115 -0.514 1.429) 1.523 12.600 ( -0.615 -1.077 -1.061) 1.632 12.706 ( 1.395 -0.586 0.101) 1.517 12.715 ( 0.620 -1.057 0.046) 1.227 12.766 ( 1.013 -0.327 -0.481) 1.168 12.771 ( 0.637 -0.744 0.646) 1.173 12.890 ( 0.585 -0.003 -0.399) 0.708 12.905 ( 0.191 -1.105 0.385) 1.185 12.961 ( -1.425 -0.425 0.017) 1.487 12.979 ( -2.122 -1.969 -0.722) 2.983 13.190 ( 1.072 0.736 0.107) 1.305 13.193 ( 0.834 0.390 0.902) 1.289 13.286 ( -0.440 0.517 -0.830) 1.072 13.287 ( -0.500 0.394 0.244) 0.682 =================== 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 3/13104 10.0 1.848 1.770 1.736 0.000 0.110 0.000 3/13104 20.0 0.667 0.752 0.629 0.000 0.019 0.000 3/13104 30.0 0.411 0.480 0.394 0.000 0.010 0.000 3/13104 40.0 0.301 0.358 0.292 0.000 0.007 0.000 3/13104 50.0 0.240 0.288 0.234 0.000 0.005 0.000 3/13104 60.0 0.200 0.242 0.197 0.000 0.004 0.000 3/13104 70.0 0.171 0.209 0.170 0.000 0.003 0.000 3/13104 80.0 0.150 0.185 0.150 0.000 0.003 0.000 3/13104 90.0 0.134 0.167 0.135 0.000 0.002 0.000 3/13104 100.0 0.121 0.153 0.123 0.000 0.002 0.000 3/13104 110.0 0.111 0.141 0.114 0.000 0.002 0.000 3/13104 120.0 0.102 0.132 0.106 0.000 0.002 0.000 3/13104 130.0 0.095 0.124 0.099 0.000 0.001 0.000 3/13104 140.0 0.089 0.117 0.094 0.000 0.001 0.000 3/13104 150.0 0.083 0.111 0.089 0.000 0.001 0.000 3/13104 160.0 0.079 0.106 0.084 0.000 0.001 0.000 3/13104 170.0 0.074 0.101 0.080 0.000 0.001 0.000 3/13104 180.0 0.071 0.097 0.077 0.000 0.001 0.000 3/13104 190.0 0.067 0.093 0.074 0.000 0.001 0.000 3/13104 200.0 0.064 0.090 0.071 0.000 0.001 0.000 3/13104 210.0 0.062 0.086 0.068 0.000 0.001 0.000 3/13104 220.0 0.059 0.083 0.066 0.000 0.001 0.000 3/13104 230.0 0.057 0.080 0.063 0.000 0.001 0.000 3/13104 240.0 0.055 0.078 0.061 0.000 0.001 0.000 3/13104 250.0 0.053 0.075 0.059 0.000 0.001 0.000 3/13104 260.0 0.051 0.073 0.057 0.000 0.001 0.000 3/13104 270.0 0.049 0.071 0.056 0.000 0.001 0.000 3/13104 280.0 0.047 0.069 0.054 0.000 0.001 0.000 3/13104 290.0 0.046 0.067 0.052 0.000 0.001 0.000 3/13104 300.0 0.044 0.065 0.051 0.000 0.001 0.000 3/13104 310.0 0.043 0.063 0.049 0.000 0.001 0.000 3/13104 320.0 0.042 0.061 0.048 0.000 0.001 0.000 3/13104 330.0 0.041 0.060 0.047 0.000 0.001 0.000 3/13104 340.0 0.039 0.058 0.046 0.000 0.000 0.000 3/13104 350.0 0.038 0.057 0.044 0.000 0.000 0.000 3/13104 360.0 0.037 0.055 0.043 0.000 0.000 0.000 3/13104 370.0 0.036 0.054 0.042 0.000 0.000 0.000 3/13104 380.0 0.036 0.053 0.041 0.000 0.000 0.000 3/13104 390.0 0.035 0.052 0.040 0.000 0.000 0.000 3/13104 400.0 0.034 0.050 0.039 0.000 0.000 0.000 3/13104 410.0 0.033 0.049 0.039 0.000 0.000 0.000 3/13104 420.0 0.032 0.048 0.038 0.000 0.000 0.000 3/13104 430.0 0.032 0.047 0.037 0.000 0.000 0.000 3/13104 440.0 0.031 0.046 0.036 0.000 0.000 0.000 3/13104 450.0 0.030 0.045 0.035 0.000 0.000 0.000 3/13104 460.0 0.030 0.044 0.035 0.000 0.000 0.000 3/13104 470.0 0.029 0.044 0.034 0.000 0.000 0.000 3/13104 480.0 0.028 0.043 0.033 0.000 0.000 0.000 3/13104 490.0 0.028 0.042 0.033 0.000 0.000 0.000 3/13104 500.0 0.027 0.041 0.032 0.000 0.000 0.000 3/13104 510.0 0.027 0.040 0.032 0.000 0.000 0.000 3/13104 520.0 0.026 0.040 0.031 0.000 0.000 0.000 3/13104 530.0 0.026 0.039 0.030 0.000 0.000 0.000 3/13104 540.0 0.025 0.038 0.030 0.000 0.000 0.000 3/13104 550.0 0.025 0.038 0.029 0.000 0.000 0.000 3/13104 560.0 0.025 0.037 0.029 0.000 0.000 0.000 3/13104 570.0 0.024 0.036 0.028 0.000 0.000 0.000 3/13104 580.0 0.024 0.036 0.028 0.000 0.000 0.000 3/13104 590.0 0.023 0.035 0.028 0.000 0.000 0.000 3/13104 600.0 0.023 0.035 0.027 0.000 0.000 0.000 3/13104 610.0 0.023 0.034 0.027 0.000 0.000 0.000 3/13104 620.0 0.022 0.034 0.026 0.000 0.000 0.000 3/13104 630.0 0.022 0.033 0.026 0.000 0.000 0.000 3/13104 640.0 0.022 0.033 0.025 0.000 0.000 0.000 3/13104 650.0 0.021 0.032 0.025 0.000 0.000 0.000 3/13104 660.0 0.021 0.032 0.025 0.000 0.000 0.000 3/13104 670.0 0.021 0.031 0.024 0.000 0.000 0.000 3/13104 680.0 0.020 0.031 0.024 0.000 0.000 0.000 3/13104 690.0 0.020 0.030 0.024 0.000 0.000 0.000 3/13104 700.0 0.020 0.030 0.023 0.000 0.000 0.000 3/13104 710.0 0.019 0.030 0.023 0.000 0.000 0.000 3/13104 720.0 0.019 0.029 0.023 0.000 0.000 0.000 3/13104 730.0 0.019 0.029 0.022 0.000 0.000 0.000 3/13104 740.0 0.019 0.028 0.022 0.000 0.000 0.000 3/13104 750.0 0.018 0.028 0.022 0.000 0.000 0.000 3/13104 760.0 0.018 0.028 0.022 0.000 0.000 0.000 3/13104 770.0 0.018 0.027 0.021 0.000 0.000 0.000 3/13104 780.0 0.018 0.027 0.021 0.000 0.000 0.000 3/13104 790.0 0.018 0.027 0.021 0.000 0.000 0.000 3/13104 800.0 0.017 0.026 0.021 0.000 0.000 0.000 3/13104 810.0 0.017 0.026 0.020 0.000 0.000 0.000 3/13104 820.0 0.017 0.026 0.020 0.000 0.000 0.000 3/13104 830.0 0.017 0.025 0.020 0.000 0.000 0.000 3/13104 840.0 0.016 0.025 0.020 0.000 0.000 0.000 3/13104 850.0 0.016 0.025 0.019 0.000 0.000 0.000 3/13104 860.0 0.016 0.025 0.019 0.000 0.000 0.000 3/13104 870.0 0.016 0.024 0.019 0.000 0.000 0.000 3/13104 880.0 0.016 0.024 0.019 0.000 0.000 0.000 3/13104 890.0 0.016 0.024 0.019 0.000 0.000 0.000 3/13104 900.0 0.015 0.024 0.018 0.000 0.000 0.000 3/13104 910.0 0.015 0.023 0.018 0.000 0.000 0.000 3/13104 920.0 0.015 0.023 0.018 0.000 0.000 0.000 3/13104 930.0 0.015 0.023 0.018 0.000 0.000 0.000 3/13104 940.0 0.015 0.023 0.018 0.000 0.000 0.000 3/13104 950.0 0.015 0.022 0.017 0.000 0.000 0.000 3/13104 960.0 0.014 0.022 0.017 0.000 0.000 0.000 3/13104 970.0 0.014 0.022 0.017 0.000 0.000 0.000 3/13104 980.0 0.014 0.022 0.017 0.000 0.000 0.000 3/13104 990.0 0.014 0.021 0.017 0.000 0.000 0.000 3/13104 1000.0 0.014 0.021 0.017 0.000 0.000 0.000 3/13104 Thermal conductivity related properties were written into "kappa-m374.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:35:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|