----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:21:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.151864208044170 0.000000000000000 0.000000000000000 b -5.075932104022085 8.791772299936243 0.000000000000000 c 0.000000000000000 0.000000000000000 8.897612190000000 Atomic positions (fractional): *1 O 0.85144593982034 0.85144593982034 0.50000000000000 15.999 2 O 0.14855406017966 0.00000000000000 0.50000000000000 15.999 3 O 0.00000000000000 0.14855406017966 0.50000000000000 15.999 *4 O 0.31849617506838 0.82512952124802 0.46730805711754 15.999 5 O 0.50663334617964 0.68150382493162 0.46730805711754 15.999 6 O 0.17487047875198 0.49336665382036 0.46730805711754 15.999 7 O 0.68150382493162 0.50663334617964 0.53269194288246 15.999 8 O 0.49336665382036 0.17487047875198 0.53269194288246 15.999 9 O 0.82512952124802 0.31849617506838 0.53269194288246 15.999 *10 O 0.82755598656533 0.47834073550261 0.25343206524817 15.999 11 O 0.65078474893728 0.17244401343467 0.25343206524817 15.999 12 O 0.52165926449739 0.34921525106272 0.25343206524817 15.999 13 O 0.17244401343467 0.65078474893728 0.74656793475183 15.999 14 O 0.34921525106272 0.52165926449739 0.74656793475183 15.999 15 O 0.47834073550261 0.82755598656533 0.74656793475183 15.999 *16 O 0.82507821016902 0.99324966998845 0.22165185577772 15.999 17 O 0.16817145981943 0.17492178983098 0.22165185577772 15.999 18 O 0.00675033001155 0.83182854018057 0.22165185577772 15.999 19 O 0.17492178983098 0.16817145981943 0.77834814422228 15.999 20 O 0.83182854018057 0.00675033001155 0.77834814422228 15.999 21 O 0.99324966998845 0.82507821016902 0.77834814422228 15.999 *22 O 0.48899567480865 0.17377432652513 0.97439275227755 15.999 23 O 0.68477865171649 0.51100432519135 0.97439275227755 15.999 24 O 0.82622567347486 0.31522134828351 0.97439275227755 15.999 25 O 0.51100432519135 0.68477865171649 0.02560724772245 15.999 26 O 0.31522134828351 0.82622567347486 0.02560724772245 15.999 27 O 0.17377432652513 0.48899567480865 0.02560724772245 15.999 *28 Ba 0.30371175499923 0.96914811607603 0.73694404315424 137.327 29 Ba 0.66543636107680 0.69628824500077 0.73694404315424 137.327 30 Ba 0.03085188392397 0.33456363892320 0.73694404315424 137.327 31 Ba 0.69628824500077 0.66543636107680 0.26305595684576 137.327 32 Ba 0.33456363892320 0.03085188392397 0.26305595684576 137.327 33 Ba 0.96914811607603 0.30371175499923 0.26305595684576 137.327 *34 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *35 Ba 0.33333333333333 0.66666666666667 0.24720599515034 137.327 36 Ba 0.66666666666667 0.33333333333333 0.75279400484965 137.327 *37 Ba 0.36558758992264 0.36558758992264 0.00000000000000 137.327 38 Ba 0.63441241007736 0.00000000000000 0.00000000000000 137.327 39 Ba 0.00000000000000 0.63441241007736 0.00000000000000 137.327 *40 Ba 0.33070308825994 0.33070308825994 0.50000000000000 137.327 41 Ba 0.66929691174006 0.00000000000000 0.50000000000000 137.327 42 Ba 0.00000000000000 0.66929691174006 0.50000000000000 137.327 *43 Pt 0.33333333333333 0.66666666666667 0.90101702760235 195.084 44 Pt 0.66666666666667 0.33333333333333 0.09898297239765 195.084 *45 Pt 0.33333333333333 0.66666666666667 0.59198098120442 195.084 46 Pt 0.66666666666667 0.33333333333333 0.40801901879558 195.084 *47 Pt 0.00000000000000 0.00000000000000 0.65445887776018 195.084 48 Pt 0.00000000000000 0.00000000000000 0.34554112223982 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.151864208044170 0.000000000000000 0.000000000000000 b -5.075932104022085 8.791772299936243 0.000000000000000 c 0.000000000000000 0.000000000000000 8.897612190000000 Atomic positions (fractional): *1 O 0.85144593982034 0.85144593982034 0.50000000000000 15.999 > 1 2 O 0.14855406017966 0.00000000000000 0.50000000000000 15.999 > 2 3 O 0.00000000000000 0.14855406017966 0.50000000000000 15.999 > 3 *4 O 0.31849617506838 0.82512952124802 0.46730805711754 15.999 > 4 5 O 0.50663334617964 0.68150382493162 0.46730805711754 15.999 > 5 6 O 0.17487047875198 0.49336665382036 0.46730805711754 15.999 > 6 7 O 0.68150382493162 0.50663334617964 0.53269194288246 15.999 > 7 8 O 0.49336665382036 0.17487047875198 0.53269194288246 15.999 > 8 9 O 0.82512952124802 0.31849617506838 0.53269194288246 15.999 > 9 *10 O 0.82755598656533 0.47834073550261 0.25343206524817 15.999 > 10 11 O 0.65078474893728 0.17244401343467 0.25343206524817 15.999 > 11 12 O 0.52165926449739 0.34921525106272 0.25343206524817 15.999 > 12 13 O 0.17244401343467 0.65078474893728 0.74656793475183 15.999 > 13 14 O 0.34921525106272 0.52165926449739 0.74656793475183 15.999 > 14 15 O 0.47834073550261 0.82755598656533 0.74656793475183 15.999 > 15 *16 O 0.82507821016902 0.99324966998845 0.22165185577772 15.999 > 16 17 O 0.16817145981943 0.17492178983098 0.22165185577772 15.999 > 17 18 O 0.00675033001155 0.83182854018057 0.22165185577772 15.999 > 18 19 O 0.17492178983098 0.16817145981943 0.77834814422228 15.999 > 19 20 O 0.83182854018057 0.00675033001155 0.77834814422228 15.999 > 20 21 O 0.99324966998845 0.82507821016902 0.77834814422228 15.999 > 21 *22 O 0.48899567480865 0.17377432652513 0.97439275227755 15.999 > 22 23 O 0.68477865171649 0.51100432519135 0.97439275227755 15.999 > 23 24 O 0.82622567347486 0.31522134828351 0.97439275227755 15.999 > 24 25 O 0.51100432519135 0.68477865171649 0.02560724772245 15.999 > 25 26 O 0.31522134828351 0.82622567347486 0.02560724772245 15.999 > 26 27 O 0.17377432652513 0.48899567480865 0.02560724772245 15.999 > 27 *28 Ba 0.30371175499923 0.96914811607603 0.73694404315424 137.327 > 28 29 Ba 0.66543636107680 0.69628824500077 0.73694404315424 137.327 > 29 30 Ba 0.03085188392397 0.33456363892320 0.73694404315424 137.327 > 30 31 Ba 0.69628824500077 0.66543636107680 0.26305595684576 137.327 > 31 32 Ba 0.33456363892320 0.03085188392397 0.26305595684576 137.327 > 32 33 Ba 0.96914811607603 0.30371175499923 0.26305595684576 137.327 > 33 *34 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 34 *35 Ba 0.33333333333333 0.66666666666667 0.24720599515034 137.327 > 35 36 Ba 0.66666666666667 0.33333333333333 0.75279400484965 137.327 > 36 *37 Ba 0.36558758992264 0.36558758992264 0.00000000000000 137.327 > 37 38 Ba 0.63441241007736 0.00000000000000 0.00000000000000 137.327 > 38 39 Ba 0.00000000000000 0.63441241007736 0.00000000000000 137.327 > 39 *40 Ba 0.33070308825994 0.33070308825994 0.50000000000000 137.327 > 40 41 Ba 0.66929691174006 0.00000000000000 0.50000000000000 137.327 > 41 42 Ba 0.00000000000000 0.66929691174006 0.50000000000000 137.327 > 42 *43 Pt 0.33333333333333 0.66666666666667 0.90101702760235 195.084 > 43 44 Pt 0.66666666666667 0.33333333333333 0.09898297239765 195.084 > 44 *45 Pt 0.33333333333333 0.66666666666667 0.59198098120442 195.084 > 45 46 Pt 0.66666666666667 0.33333333333333 0.40801901879558 195.084 > 46 *47 Pt 0.00000000000000 0.00000000000000 0.65445887776018 195.084 > 47 48 Pt 0.00000000000000 0.00000000000000 0.34554112223982 195.084 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.151864208044170 0.000000000000000 0.000000000000000 b -5.075932104022085 8.791772299936243 0.000000000000000 c 0.000000000000000 0.000000000000000 17.795224380000001 Atomic positions (fractional): *1 O 0.85144593982034 0.85144593982034 0.25000000000000 15.999 > 1 2 O 0.85144593982034 0.85144593982034 0.75000000000000 15.999 > 1 3 O 0.14855406017966 0.00000000000000 0.25000000000000 15.999 > 2 4 O 0.14855406017966 0.00000000000000 0.75000000000000 15.999 > 2 5 O 0.00000000000000 0.14855406017966 0.25000000000000 15.999 > 3 6 O 0.00000000000000 0.14855406017966 0.75000000000000 15.999 > 3 *7 O 0.31849617506838 0.82512952124802 0.23365402855877 15.999 > 4 8 O 0.31849617506838 0.82512952124802 0.73365402855877 15.999 > 4 9 O 0.50663334617964 0.68150382493162 0.23365402855877 15.999 > 5 10 O 0.50663334617964 0.68150382493162 0.73365402855877 15.999 > 5 11 O 0.17487047875198 0.49336665382036 0.23365402855877 15.999 > 6 12 O 0.17487047875198 0.49336665382036 0.73365402855877 15.999 > 6 13 O 0.68150382493162 0.50663334617964 0.26634597144123 15.999 > 7 14 O 0.68150382493162 0.50663334617964 0.76634597144123 15.999 > 7 15 O 0.49336665382036 0.17487047875198 0.26634597144123 15.999 > 8 16 O 0.49336665382036 0.17487047875198 0.76634597144123 15.999 > 8 17 O 0.82512952124802 0.31849617506838 0.26634597144123 15.999 > 9 18 O 0.82512952124802 0.31849617506838 0.76634597144123 15.999 > 9 *19 O 0.82755598656533 0.47834073550261 0.12671603262409 15.999 > 10 20 O 0.82755598656533 0.47834073550261 0.62671603262409 15.999 > 10 21 O 0.65078474893728 0.17244401343467 0.12671603262409 15.999 > 11 22 O 0.65078474893728 0.17244401343467 0.62671603262409 15.999 > 11 23 O 0.52165926449739 0.34921525106272 0.12671603262409 15.999 > 12 24 O 0.52165926449739 0.34921525106272 0.62671603262409 15.999 > 12 25 O 0.17244401343467 0.65078474893728 0.37328396737591 15.999 > 13 26 O 0.17244401343467 0.65078474893728 0.87328396737591 15.999 > 13 27 O 0.34921525106272 0.52165926449739 0.37328396737591 15.999 > 14 28 O 0.34921525106272 0.52165926449739 0.87328396737591 15.999 > 14 29 O 0.47834073550261 0.82755598656533 0.37328396737591 15.999 > 15 30 O 0.47834073550261 0.82755598656533 0.87328396737591 15.999 > 15 *31 O 0.82507821016902 0.99324966998845 0.11082592788886 15.999 > 16 32 O 0.82507821016902 0.99324966998845 0.61082592788886 15.999 > 16 33 O 0.16817145981943 0.17492178983098 0.11082592788886 15.999 > 17 34 O 0.16817145981943 0.17492178983098 0.61082592788886 15.999 > 17 35 O 0.00675033001155 0.83182854018057 0.11082592788886 15.999 > 18 36 O 0.00675033001155 0.83182854018057 0.61082592788886 15.999 > 18 37 O 0.17492178983098 0.16817145981943 0.38917407211114 15.999 > 19 38 O 0.17492178983098 0.16817145981943 0.88917407211114 15.999 > 19 39 O 0.83182854018057 0.00675033001155 0.38917407211114 15.999 > 20 40 O 0.83182854018057 0.00675033001155 0.88917407211114 15.999 > 20 41 O 0.99324966998845 0.82507821016902 0.38917407211114 15.999 > 21 42 O 0.99324966998845 0.82507821016902 0.88917407211114 15.999 > 21 *43 O 0.48899567480865 0.17377432652513 0.48719637613877 15.999 > 22 44 O 0.48899567480865 0.17377432652513 0.98719637613877 15.999 > 22 45 O 0.68477865171649 0.51100432519135 0.48719637613877 15.999 > 23 46 O 0.68477865171649 0.51100432519135 0.98719637613877 15.999 > 23 47 O 0.82622567347486 0.31522134828351 0.48719637613877 15.999 > 24 48 O 0.82622567347486 0.31522134828351 0.98719637613877 15.999 > 24 49 O 0.51100432519135 0.68477865171649 0.01280362386123 15.999 > 25 50 O 0.51100432519135 0.68477865171649 0.51280362386123 15.999 > 25 51 O 0.31522134828351 0.82622567347486 0.01280362386123 15.999 > 26 52 O 0.31522134828351 0.82622567347486 0.51280362386123 15.999 > 26 53 O 0.17377432652513 0.48899567480865 0.01280362386123 15.999 > 27 54 O 0.17377432652513 0.48899567480865 0.51280362386123 15.999 > 27 *55 Ba 0.30371175499923 0.96914811607603 0.36847202157712 137.327 > 28 56 Ba 0.30371175499923 0.96914811607603 0.86847202157712 137.327 > 28 57 Ba 0.66543636107680 0.69628824500077 0.36847202157712 137.327 > 29 58 Ba 0.66543636107680 0.69628824500077 0.86847202157712 137.327 > 29 59 Ba 0.03085188392397 0.33456363892320 0.36847202157712 137.327 > 30 60 Ba 0.03085188392397 0.33456363892320 0.86847202157712 137.327 > 30 61 Ba 0.69628824500077 0.66543636107680 0.13152797842288 137.327 > 31 62 Ba 0.69628824500077 0.66543636107680 0.63152797842288 137.327 > 31 63 Ba 0.33456363892320 0.03085188392397 0.13152797842288 137.327 > 32 64 Ba 0.33456363892320 0.03085188392397 0.63152797842288 137.327 > 32 65 Ba 0.96914811607603 0.30371175499923 0.13152797842288 137.327 > 33 66 Ba 0.96914811607603 0.30371175499923 0.63152797842288 137.327 > 33 *67 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 34 68 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 34 *69 Ba 0.33333333333333 0.66666666666667 0.12360299757517 137.327 > 35 70 Ba 0.33333333333333 0.66666666666667 0.62360299757517 137.327 > 35 71 Ba 0.66666666666667 0.33333333333333 0.37639700242483 137.327 > 36 72 Ba 0.66666666666667 0.33333333333333 0.87639700242483 137.327 > 36 *73 Ba 0.36558758992264 0.36558758992264 0.00000000000000 137.327 > 37 74 Ba 0.36558758992264 0.36558758992264 0.50000000000000 137.327 > 37 75 Ba 0.63441241007736 0.00000000000000 0.00000000000000 137.327 > 38 76 Ba 0.63441241007736 0.00000000000000 0.50000000000000 137.327 > 38 77 Ba 0.00000000000000 0.63441241007736 0.00000000000000 137.327 > 39 78 Ba 0.00000000000000 0.63441241007736 0.50000000000000 137.327 > 39 *79 Ba 0.33070308825994 0.33070308825994 0.25000000000000 137.327 > 40 80 Ba 0.33070308825994 0.33070308825994 0.75000000000000 137.327 > 40 81 Ba 0.66929691174006 0.00000000000000 0.25000000000000 137.327 > 41 82 Ba 0.66929691174006 0.00000000000000 0.75000000000000 137.327 > 41 83 Ba 0.00000000000000 0.66929691174006 0.25000000000000 137.327 > 42 84 Ba 0.00000000000000 0.66929691174006 0.75000000000000 137.327 > 42 *85 Pt 0.33333333333333 0.66666666666667 0.45050851380117 195.084 > 43 86 Pt 0.33333333333333 0.66666666666667 0.95050851380117 195.084 > 43 87 Pt 0.66666666666667 0.33333333333333 0.04949148619883 195.084 > 44 88 Pt 0.66666666666667 0.33333333333333 0.54949148619883 195.084 > 44 *89 Pt 0.33333333333333 0.66666666666667 0.29599049060221 195.084 > 45 90 Pt 0.33333333333333 0.66666666666667 0.79599049060221 195.084 > 45 91 Pt 0.66666666666667 0.33333333333333 0.20400950939779 195.084 > 46 92 Pt 0.66666666666667 0.33333333333333 0.70400950939779 195.084 > 46 *93 Pt 0.00000000000000 0.00000000000000 0.32722943888009 195.084 > 47 94 Pt 0.00000000000000 0.00000000000000 0.82722943888009 195.084 > 47 95 Pt 0.00000000000000 0.00000000000000 0.17277056111991 195.084 > 48 96 Pt 0.00000000000000 0.00000000000000 0.67277056111991 195.084 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8125618 -0.0000000 0.0000000 0.0000000 4.8125618 0.0000000 0.0000000 0.0000000 5.7866926 -------------------------- Born effective charges -------------------------- 1 O -1.3767893 -0.6365721 0.0700581 -0.6365721 -2.1118394 -0.0404481 0.0761001 -0.0439364 -1.9552780 2 O -2.4793645 -0.0000000 -0.0000000 -0.0000000 -1.0092643 0.0808962 -0.0000000 0.0878728 -1.9552780 3 O -1.3767893 0.6365721 -0.0700581 0.6365721 -2.1118394 -0.0404481 -0.0761001 -0.0439364 -1.9552780 4 O -1.7681934 0.3735300 -0.2126645 0.3539345 -1.9339132 0.3940982 -0.2744018 0.4993335 -2.2897210 5 O -2.2074846 -0.1003096 0.4476313 -0.1199052 -1.4946220 -0.0128762 0.5696364 -0.0120279 -2.2897210 6 O -1.5774818 -0.2438271 -0.2349668 -0.2634227 -2.1246247 -0.3812220 -0.2952346 -0.4873057 -2.2897210 7 O -1.5774818 0.2438271 0.2349668 0.2634227 -2.1246247 -0.3812220 0.2952346 -0.4873057 -2.2897210 8 O -1.7681934 -0.3735300 0.2126645 -0.3539345 -1.9339132 0.3940982 0.2744018 0.4993335 -2.2897210 9 O -2.2074846 0.1003096 -0.4476313 0.1199052 -1.4946220 -0.0128762 -0.5696364 -0.0120279 -2.2897210 10 O -1.6264530 -0.6463353 0.0706044 -0.6826286 -2.1884134 -0.0032811 -0.0108226 -0.0900532 -2.2270599 11 O -1.4724650 0.5937236 -0.0381437 0.5574304 -2.3424014 -0.0595047 -0.0725770 0.0543992 -2.2270599 12 O -2.6233816 0.1070516 -0.0324607 0.0707584 -1.1914848 0.0627857 0.0833996 0.0356540 -2.2270599 13 O -2.6233816 -0.1070516 0.0324607 -0.0707584 -1.1914848 0.0627857 -0.0833996 0.0356540 -2.2270599 14 O -1.6264530 0.6463353 -0.0706044 0.6826286 -2.1884134 -0.0032811 0.0108226 -0.0900532 -2.2270599 15 O -1.4724650 -0.5937236 0.0381437 -0.5574304 -2.3424014 -0.0595047 0.0725770 0.0543992 -2.2270599 16 O -2.2938402 0.0664228 -0.4791473 0.1040872 -1.6119758 -0.0192008 -0.6851809 -0.0657689 -2.3614494 17 O -1.8562749 -0.3567156 0.2229453 -0.3190512 -2.0495411 0.4245541 0.2856330 0.6262685 -2.3614494 18 O -1.7086089 0.2337963 0.2562020 0.2714606 -2.1972071 -0.4053534 0.3995480 -0.5604997 -2.3614494 19 O -1.7086089 -0.2337963 -0.2562020 -0.2714606 -2.1972071 -0.4053534 -0.3995480 -0.5604997 -2.3614494 20 O -2.2938402 -0.0664228 0.4791473 -0.1040872 -1.6119758 -0.0192008 0.6851809 -0.0657689 -2.3614494 21 O -1.8562749 0.3567156 -0.2229453 0.3190512 -2.0495411 0.4245541 -0.2856330 0.6262685 -2.3614494 22 O -1.7501393 -0.1531663 -0.2269619 -0.1770453 -1.9569291 -0.3996957 -0.3964725 -0.5886741 -2.4321303 23 O -1.7622458 0.1840350 -0.2326657 0.1601560 -1.9448225 0.3964026 -0.3115705 0.6376923 -2.4321303 24 O -2.0482175 0.0049497 0.4596276 -0.0189292 -1.6588509 0.0032931 0.7080429 -0.0490182 -2.4321303 25 O -2.0482175 -0.0049497 -0.4596276 0.0189292 -1.6588509 0.0032931 -0.7080429 -0.0490182 -2.4321303 26 O -1.7501393 0.1531663 0.2269619 0.1770453 -1.9569291 -0.3996957 0.3964725 -0.5886741 -2.4321303 27 O -1.7622458 -0.1840350 0.2326657 -0.1601560 -1.9448225 0.3964026 0.3115705 0.6376923 -2.4321303 28 Ba 3.0282744 -0.3289191 0.3048209 -0.3544313 2.9062677 -0.0795182 0.2754473 -0.1480135 2.6426784 29 Ba 3.2326688 0.2364242 -0.2212753 0.2109120 2.7018733 -0.2242235 -0.2659071 -0.1645376 2.6426784 30 Ba 2.6408699 0.1307633 -0.0835456 0.1052510 3.2936721 0.3037418 -0.0095402 0.3125511 2.6426784 31 Ba 2.6408699 -0.1307633 0.0835456 -0.1052510 3.2936721 0.3037418 0.0095402 0.3125511 2.6426784 32 Ba 3.0282744 0.3289191 -0.3048209 0.3544313 2.9062677 -0.0795182 -0.2754473 -0.1480135 2.6426784 33 Ba 3.2326688 -0.2364242 0.2212753 -0.2109120 2.7018733 -0.2242235 0.2659071 -0.1645376 2.6426784 34 Ba 1.8951522 0.0000000 0.0000000 -0.0000000 1.8951522 0.0000000 -0.0000000 0.0000000 5.1209004 35 Ba 1.8160272 -0.0196454 0.0000000 0.0196454 1.8160272 0.0000000 -0.0000000 0.0000000 5.0826577 36 Ba 1.8160272 0.0196454 0.0000000 -0.0196454 1.8160272 0.0000000 -0.0000000 0.0000000 5.0826577 37 Ba 3.2881724 -0.2861225 0.6105345 -0.2861225 2.9577866 -0.3524922 0.5559555 -0.3209810 2.6940297 38 Ba 2.7925937 -0.0000000 -0.0000000 -0.0000000 3.4533653 0.7049845 -0.0000000 0.6419621 2.6940297 39 Ba 3.2881724 0.2861225 -0.6105345 0.2861225 2.9577866 -0.3524922 -0.5559555 -0.3209810 2.6940297 40 Ba 3.1356922 0.0139424 -0.5108446 0.0139424 3.1517916 0.2949363 -0.4533539 0.2617440 2.1147316 41 Ba 3.1598413 0.0000000 0.0000000 -0.0000000 3.1276426 -0.5898725 -0.0000000 -0.5234880 2.1147316 42 Ba 3.1356922 -0.0139424 0.5108446 -0.0139424 3.1517916 0.2949363 0.4533539 0.2617440 2.1147316 43 Pt 1.3433950 0.0269442 0.0000000 -0.0269442 1.3433950 0.0000000 -0.0000000 0.0000000 2.8082400 44 Pt 1.3433950 -0.0269442 0.0000000 0.0269442 1.3433950 0.0000000 -0.0000000 0.0000000 2.8082400 45 Pt 1.4412675 -0.0152415 0.0000000 0.0152415 1.4412675 0.0000000 -0.0000000 0.0000000 2.7610315 46 Pt 1.4412675 0.0152415 0.0000000 -0.0152415 1.4412675 0.0000000 -0.0000000 0.0000000 2.7610315 47 Pt 1.4610965 -0.0264350 0.0000000 0.0264350 1.4610965 0.0000000 -0.0000000 0.0000000 2.5104426 48 Pt 1.4610965 0.0264350 0.0000000 -0.0264350 1.4610965 0.0000000 -0.0000000 0.0000000 2.5104426 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3556 Number of blocks in projector: 1648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1624 Use submatrix version of eigh solver. (1) Block: 500 / 1624 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 1000 / 1624 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 1624 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 1624 / 1624 (1) 107 eigenvectors found. (1) Complementary block size: 113 (1) Compute compressed projector. (1) Use standard solver. (1) 78 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1482 Use submatrix version of eigh solver. (1) Block: 500 / 1482 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1482 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1482 / 1482 (1) 458 eigenvectors found. (1) Complementary block size: 74 (1) Compute compressed projector. (1) Use standard solver. (1) 48 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 450 Use standard eigh solver. Tree of FC basis block matrices: - (3556, 3482), data: False |-- (450, 437), data: True |-- (1482, 1456), data: False |-- (1482, 48), data: (1482, 74) @ (74, 48) |-- (482, 458), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 474), data: False |-- (500, 26), data: (500, 52) @ (52, 26) |-- (250, 224), data: True |-- (250, 224), data: True |-- (1624, 1589), data: False |-- (1624, 78), data: (1624, 113) @ (113, 78) |-- (124, 107), data: True |-- (500, 471), data: False |-- (500, 21), data: (500, 50) @ (50, 21) |-- (250, 229), data: True |-- (250, 221), data: True |-- (500, 468), data: False |-- (500, 24), data: (500, 56) @ (56, 24) |-- (250, 222), data: True |-- (250, 222), data: True |-- (500, 465), data: False |-- (500, 27), data: (500, 62) @ (62, 27) |-- (250, 223), data: True |-- (250, 215), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 960 - Time: 1.449 Solver_block: 200 / 960 - Time: 1.620 Solver_block: 300 / 960 - Time: 2.091 Solver_block: 400 / 960 - Time: 1.704 Solver_block: 500 / 960 - Time: 1.595 Solver_block: 600 / 960 - Time: 1.768 Solver_block: 700 / 960 - Time: 0.650 Solver_block: 800 / 960 - Time: 1.134 Solver_block: 900 / 960 - Time: 1.000 Solver_block: 960 / 960 - Time: 1.345 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.083 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3556 Number of blocks in projector: 1648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1624 Use submatrix version of eigh solver. (1) Block: 500 / 1624 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 1000 / 1624 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 1624 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 1624 / 1624 (1) 107 eigenvectors found. (1) Complementary block size: 113 (1) Compute compressed projector. (1) Use standard solver. (1) 78 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1482 Use submatrix version of eigh solver. (1) Block: 500 / 1482 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1482 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1482 / 1482 (1) 458 eigenvectors found. (1) Complementary block size: 74 (1) Compute compressed projector. (1) Use standard solver. (1) 48 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 450 Use standard eigh solver. Tree of FC basis block matrices: - (3556, 3482), data: False |-- (450, 437), data: True |-- (1482, 1456), data: False |-- (1482, 48), data: (1482, 74) @ (74, 48) |-- (482, 458), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 474), data: False |-- (500, 26), data: (500, 52) @ (52, 26) |-- (250, 224), data: True |-- (250, 224), data: True |-- (1624, 1589), data: False |-- (1624, 78), data: (1624, 113) @ (113, 78) |-- (124, 107), data: True |-- (500, 471), data: False |-- (500, 21), data: (500, 50) @ (50, 21) |-- (250, 229), data: True |-- (250, 221), data: True |-- (500, 468), data: False |-- (500, 24), data: (500, 56) @ (56, 24) |-- (250, 222), data: True |-- (250, 222), data: True |-- (500, 465), data: False |-- (500, 27), data: (500, 62) @ (62, 27) |-- (250, 223), data: True |-- (250, 215), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:22:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:22:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.151864208044170 0.000000000000000 0.000000000000000 b -5.075932104022085 8.791772299936243 0.000000000000000 c 0.000000000000000 0.000000000000000 8.897612190000000 Atomic positions (fractional): 1 O 0.85144593982034 0.85144593982034 0.50000000000000 15.999 2 O 0.14855406017966 0.00000000000000 0.50000000000000 15.999 3 O 0.00000000000000 0.14855406017966 0.50000000000000 15.999 4 O 0.31849617506838 0.82512952124802 0.46730805711754 15.999 5 O 0.50663334617964 0.68150382493162 0.46730805711754 15.999 6 O 0.17487047875198 0.49336665382036 0.46730805711754 15.999 7 O 0.68150382493162 0.50663334617964 0.53269194288246 15.999 8 O 0.49336665382036 0.17487047875198 0.53269194288246 15.999 9 O 0.82512952124802 0.31849617506838 0.53269194288246 15.999 10 O 0.82755598656533 0.47834073550261 0.25343206524817 15.999 11 O 0.65078474893728 0.17244401343467 0.25343206524817 15.999 12 O 0.52165926449739 0.34921525106272 0.25343206524817 15.999 13 O 0.17244401343467 0.65078474893728 0.74656793475183 15.999 14 O 0.34921525106272 0.52165926449739 0.74656793475183 15.999 15 O 0.47834073550261 0.82755598656533 0.74656793475183 15.999 16 O 0.82507821016902 0.99324966998845 0.22165185577772 15.999 17 O 0.16817145981943 0.17492178983098 0.22165185577772 15.999 18 O 0.00675033001155 0.83182854018057 0.22165185577772 15.999 19 O 0.17492178983098 0.16817145981943 0.77834814422228 15.999 20 O 0.83182854018057 0.00675033001155 0.77834814422228 15.999 21 O 0.99324966998845 0.82507821016902 0.77834814422228 15.999 22 O 0.48899567480865 0.17377432652513 0.97439275227755 15.999 23 O 0.68477865171649 0.51100432519135 0.97439275227755 15.999 24 O 0.82622567347486 0.31522134828351 0.97439275227755 15.999 25 O 0.51100432519135 0.68477865171649 0.02560724772245 15.999 26 O 0.31522134828351 0.82622567347486 0.02560724772245 15.999 27 O 0.17377432652513 0.48899567480865 0.02560724772245 15.999 28 Ba 0.30371175499923 0.96914811607603 0.73694404315424 137.327 29 Ba 0.66543636107680 0.69628824500077 0.73694404315424 137.327 30 Ba 0.03085188392397 0.33456363892320 0.73694404315424 137.327 31 Ba 0.69628824500077 0.66543636107680 0.26305595684576 137.327 32 Ba 0.33456363892320 0.03085188392397 0.26305595684576 137.327 33 Ba 0.96914811607603 0.30371175499923 0.26305595684576 137.327 34 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 35 Ba 0.33333333333333 0.66666666666667 0.24720599515034 137.327 36 Ba 0.66666666666667 0.33333333333333 0.75279400484965 137.327 37 Ba 0.36558758992264 0.36558758992264 0.00000000000000 137.327 38 Ba 0.63441241007736 0.00000000000000 0.00000000000000 137.327 39 Ba 0.00000000000000 0.63441241007736 0.00000000000000 137.327 40 Ba 0.33070308825994 0.33070308825994 0.50000000000000 137.327 41 Ba 0.66929691174006 0.00000000000000 0.50000000000000 137.327 42 Ba 0.00000000000000 0.66929691174006 0.50000000000000 137.327 43 Pt 0.33333333333333 0.66666666666667 0.90101702760235 195.084 44 Pt 0.66666666666667 0.33333333333333 0.09898297239765 195.084 45 Pt 0.33333333333333 0.66666666666667 0.59198098120442 195.084 46 Pt 0.66666666666667 0.33333333333333 0.40801901879558 195.084 47 Pt 0.00000000000000 0.00000000000000 0.65445887776018 195.084 48 Pt 0.00000000000000 0.00000000000000 0.34554112223982 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.151864208044170 0.000000000000000 0.000000000000000 b -5.075932104022085 8.791772299936243 0.000000000000000 c 0.000000000000000 0.000000000000000 17.795224380000001 Atomic positions (fractional): 1 O 0.85144593982034 0.85144593982034 0.25000000000000 15.999 > 1 2 O 0.85144593982034 0.85144593982034 0.75000000000000 15.999 > 1 3 O 0.14855406017966 0.00000000000000 0.25000000000000 15.999 > 3 4 O 0.14855406017966 0.00000000000000 0.75000000000000 15.999 > 3 5 O 0.00000000000000 0.14855406017966 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.14855406017966 0.75000000000000 15.999 > 5 7 O 0.31849617506838 0.82512952124802 0.23365402855877 15.999 > 7 8 O 0.31849617506838 0.82512952124802 0.73365402855877 15.999 > 7 9 O 0.50663334617964 0.68150382493162 0.23365402855877 15.999 > 9 10 O 0.50663334617964 0.68150382493162 0.73365402855877 15.999 > 9 11 O 0.17487047875198 0.49336665382036 0.23365402855877 15.999 > 11 12 O 0.17487047875198 0.49336665382036 0.73365402855877 15.999 > 11 13 O 0.68150382493162 0.50663334617964 0.26634597144123 15.999 > 13 14 O 0.68150382493162 0.50663334617964 0.76634597144123 15.999 > 13 15 O 0.49336665382036 0.17487047875198 0.26634597144123 15.999 > 15 16 O 0.49336665382036 0.17487047875198 0.76634597144123 15.999 > 15 17 O 0.82512952124802 0.31849617506838 0.26634597144123 15.999 > 17 18 O 0.82512952124802 0.31849617506838 0.76634597144123 15.999 > 17 19 O 0.82755598656533 0.47834073550261 0.12671603262409 15.999 > 19 20 O 0.82755598656533 0.47834073550261 0.62671603262409 15.999 > 19 21 O 0.65078474893728 0.17244401343467 0.12671603262409 15.999 > 21 22 O 0.65078474893728 0.17244401343467 0.62671603262409 15.999 > 21 23 O 0.52165926449739 0.34921525106272 0.12671603262409 15.999 > 23 24 O 0.52165926449739 0.34921525106272 0.62671603262409 15.999 > 23 25 O 0.17244401343467 0.65078474893728 0.37328396737591 15.999 > 25 26 O 0.17244401343467 0.65078474893728 0.87328396737591 15.999 > 25 27 O 0.34921525106272 0.52165926449739 0.37328396737591 15.999 > 27 28 O 0.34921525106272 0.52165926449739 0.87328396737591 15.999 > 27 29 O 0.47834073550261 0.82755598656533 0.37328396737591 15.999 > 29 30 O 0.47834073550261 0.82755598656533 0.87328396737591 15.999 > 29 31 O 0.82507821016902 0.99324966998845 0.11082592788886 15.999 > 31 32 O 0.82507821016902 0.99324966998845 0.61082592788886 15.999 > 31 33 O 0.16817145981943 0.17492178983098 0.11082592788886 15.999 > 33 34 O 0.16817145981943 0.17492178983098 0.61082592788886 15.999 > 33 35 O 0.00675033001155 0.83182854018057 0.11082592788886 15.999 > 35 36 O 0.00675033001155 0.83182854018057 0.61082592788886 15.999 > 35 37 O 0.17492178983098 0.16817145981943 0.38917407211114 15.999 > 37 38 O 0.17492178983098 0.16817145981943 0.88917407211114 15.999 > 37 39 O 0.83182854018057 0.00675033001155 0.38917407211114 15.999 > 39 40 O 0.83182854018057 0.00675033001155 0.88917407211114 15.999 > 39 41 O 0.99324966998845 0.82507821016902 0.38917407211114 15.999 > 41 42 O 0.99324966998845 0.82507821016902 0.88917407211114 15.999 > 41 43 O 0.48899567480865 0.17377432652513 0.48719637613877 15.999 > 43 44 O 0.48899567480865 0.17377432652513 0.98719637613877 15.999 > 43 45 O 0.68477865171649 0.51100432519135 0.48719637613877 15.999 > 45 46 O 0.68477865171649 0.51100432519135 0.98719637613877 15.999 > 45 47 O 0.82622567347486 0.31522134828351 0.48719637613877 15.999 > 47 48 O 0.82622567347486 0.31522134828351 0.98719637613877 15.999 > 47 49 O 0.51100432519135 0.68477865171649 0.01280362386123 15.999 > 49 50 O 0.51100432519135 0.68477865171649 0.51280362386123 15.999 > 49 51 O 0.31522134828351 0.82622567347486 0.01280362386123 15.999 > 51 52 O 0.31522134828351 0.82622567347486 0.51280362386123 15.999 > 51 53 O 0.17377432652513 0.48899567480865 0.01280362386123 15.999 > 53 54 O 0.17377432652513 0.48899567480865 0.51280362386123 15.999 > 53 55 Ba 0.30371175499923 0.96914811607603 0.36847202157712 137.327 > 55 56 Ba 0.30371175499923 0.96914811607603 0.86847202157712 137.327 > 55 57 Ba 0.66543636107680 0.69628824500077 0.36847202157712 137.327 > 57 58 Ba 0.66543636107680 0.69628824500077 0.86847202157712 137.327 > 57 59 Ba 0.03085188392397 0.33456363892320 0.36847202157712 137.327 > 59 60 Ba 0.03085188392397 0.33456363892320 0.86847202157712 137.327 > 59 61 Ba 0.69628824500077 0.66543636107680 0.13152797842288 137.327 > 61 62 Ba 0.69628824500077 0.66543636107680 0.63152797842288 137.327 > 61 63 Ba 0.33456363892320 0.03085188392397 0.13152797842288 137.327 > 63 64 Ba 0.33456363892320 0.03085188392397 0.63152797842288 137.327 > 63 65 Ba 0.96914811607603 0.30371175499923 0.13152797842288 137.327 > 65 66 Ba 0.96914811607603 0.30371175499923 0.63152797842288 137.327 > 65 67 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 67 68 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 67 69 Ba 0.33333333333333 0.66666666666667 0.12360299757517 137.327 > 69 70 Ba 0.33333333333333 0.66666666666667 0.62360299757517 137.327 > 69 71 Ba 0.66666666666667 0.33333333333333 0.37639700242483 137.327 > 71 72 Ba 0.66666666666667 0.33333333333333 0.87639700242483 137.327 > 71 73 Ba 0.36558758992264 0.36558758992264 0.00000000000000 137.327 > 73 74 Ba 0.36558758992264 0.36558758992264 0.50000000000000 137.327 > 73 75 Ba 0.63441241007736 0.00000000000000 0.00000000000000 137.327 > 75 76 Ba 0.63441241007736 0.00000000000000 0.50000000000000 137.327 > 75 77 Ba 0.00000000000000 0.63441241007736 0.00000000000000 137.327 > 77 78 Ba 0.00000000000000 0.63441241007736 0.50000000000000 137.327 > 77 79 Ba 0.33070308825994 0.33070308825994 0.25000000000000 137.327 > 79 80 Ba 0.33070308825994 0.33070308825994 0.75000000000000 137.327 > 79 81 Ba 0.66929691174006 0.00000000000000 0.25000000000000 137.327 > 81 82 Ba 0.66929691174006 0.00000000000000 0.75000000000000 137.327 > 81 83 Ba 0.00000000000000 0.66929691174006 0.25000000000000 137.327 > 83 84 Ba 0.00000000000000 0.66929691174006 0.75000000000000 137.327 > 83 85 Pt 0.33333333333333 0.66666666666667 0.45050851380117 195.084 > 85 86 Pt 0.33333333333333 0.66666666666667 0.95050851380117 195.084 > 85 87 Pt 0.66666666666667 0.33333333333333 0.04949148619883 195.084 > 87 88 Pt 0.66666666666667 0.33333333333333 0.54949148619883 195.084 > 87 89 Pt 0.33333333333333 0.66666666666667 0.29599049060221 195.084 > 89 90 Pt 0.33333333333333 0.66666666666667 0.79599049060221 195.084 > 89 91 Pt 0.66666666666667 0.33333333333333 0.20400950939779 195.084 > 91 92 Pt 0.66666666666667 0.33333333333333 0.70400950939779 195.084 > 91 93 Pt 0.00000000000000 0.00000000000000 0.32722943888009 195.084 > 93 94 Pt 0.00000000000000 0.00000000000000 0.82722943888009 195.084 > 93 95 Pt 0.00000000000000 0.00000000000000 0.17277056111991 195.084 > 95 96 Pt 0.00000000000000 0.00000000000000 0.67277056111991 195.084 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8125618 -0.0000000 0.0000000 0.0000000 4.8125618 0.0000000 0.0000000 0.0000000 5.7866926 -------------------------- Born effective charges -------------------------- 1 O -1.3767893 -0.6365721 0.0700581 -0.6365721 -2.1118394 -0.0404481 0.0761001 -0.0439364 -1.9552780 2 O -2.4793645 -0.0000000 -0.0000000 -0.0000000 -1.0092643 0.0808962 -0.0000000 0.0878728 -1.9552780 3 O -1.3767893 0.6365721 -0.0700581 0.6365721 -2.1118394 -0.0404481 -0.0761001 -0.0439364 -1.9552780 4 O -1.7681934 0.3735300 -0.2126645 0.3539345 -1.9339132 0.3940982 -0.2744018 0.4993335 -2.2897210 5 O -2.2074846 -0.1003096 0.4476313 -0.1199052 -1.4946220 -0.0128762 0.5696364 -0.0120279 -2.2897210 6 O -1.5774818 -0.2438271 -0.2349668 -0.2634227 -2.1246247 -0.3812220 -0.2952346 -0.4873057 -2.2897210 7 O -1.5774818 0.2438271 0.2349668 0.2634227 -2.1246247 -0.3812220 0.2952346 -0.4873057 -2.2897210 8 O -1.7681934 -0.3735300 0.2126645 -0.3539345 -1.9339132 0.3940982 0.2744018 0.4993335 -2.2897210 9 O -2.2074846 0.1003096 -0.4476313 0.1199052 -1.4946220 -0.0128762 -0.5696364 -0.0120279 -2.2897210 10 O -1.6264530 -0.6463353 0.0706044 -0.6826286 -2.1884134 -0.0032811 -0.0108226 -0.0900532 -2.2270599 11 O -1.4724650 0.5937236 -0.0381437 0.5574304 -2.3424014 -0.0595047 -0.0725770 0.0543992 -2.2270599 12 O -2.6233816 0.1070516 -0.0324607 0.0707584 -1.1914848 0.0627857 0.0833996 0.0356540 -2.2270599 13 O -2.6233816 -0.1070516 0.0324607 -0.0707584 -1.1914848 0.0627857 -0.0833996 0.0356540 -2.2270599 14 O -1.6264530 0.6463353 -0.0706044 0.6826286 -2.1884134 -0.0032811 0.0108226 -0.0900532 -2.2270599 15 O -1.4724650 -0.5937236 0.0381437 -0.5574304 -2.3424014 -0.0595047 0.0725770 0.0543992 -2.2270599 16 O -2.2938402 0.0664228 -0.4791473 0.1040872 -1.6119758 -0.0192008 -0.6851809 -0.0657689 -2.3614494 17 O -1.8562749 -0.3567156 0.2229453 -0.3190512 -2.0495411 0.4245541 0.2856330 0.6262685 -2.3614494 18 O -1.7086089 0.2337963 0.2562020 0.2714606 -2.1972071 -0.4053534 0.3995480 -0.5604997 -2.3614494 19 O -1.7086089 -0.2337963 -0.2562020 -0.2714606 -2.1972071 -0.4053534 -0.3995480 -0.5604997 -2.3614494 20 O -2.2938402 -0.0664228 0.4791473 -0.1040872 -1.6119758 -0.0192008 0.6851809 -0.0657689 -2.3614494 21 O -1.8562749 0.3567156 -0.2229453 0.3190512 -2.0495411 0.4245541 -0.2856330 0.6262685 -2.3614494 22 O -1.7501393 -0.1531663 -0.2269619 -0.1770453 -1.9569291 -0.3996957 -0.3964725 -0.5886741 -2.4321303 23 O -1.7622458 0.1840350 -0.2326657 0.1601560 -1.9448225 0.3964026 -0.3115705 0.6376923 -2.4321303 24 O -2.0482175 0.0049497 0.4596276 -0.0189292 -1.6588509 0.0032931 0.7080429 -0.0490182 -2.4321303 25 O -2.0482175 -0.0049497 -0.4596276 0.0189292 -1.6588509 0.0032931 -0.7080429 -0.0490182 -2.4321303 26 O -1.7501393 0.1531663 0.2269619 0.1770453 -1.9569291 -0.3996957 0.3964725 -0.5886741 -2.4321303 27 O -1.7622458 -0.1840350 0.2326657 -0.1601560 -1.9448225 0.3964026 0.3115705 0.6376923 -2.4321303 28 Ba 3.0282744 -0.3289191 0.3048209 -0.3544313 2.9062677 -0.0795182 0.2754473 -0.1480135 2.6426784 29 Ba 3.2326688 0.2364242 -0.2212753 0.2109120 2.7018733 -0.2242235 -0.2659071 -0.1645376 2.6426784 30 Ba 2.6408699 0.1307633 -0.0835456 0.1052510 3.2936721 0.3037418 -0.0095402 0.3125511 2.6426784 31 Ba 2.6408699 -0.1307633 0.0835456 -0.1052510 3.2936721 0.3037418 0.0095402 0.3125511 2.6426784 32 Ba 3.0282744 0.3289191 -0.3048209 0.3544313 2.9062677 -0.0795182 -0.2754473 -0.1480135 2.6426784 33 Ba 3.2326688 -0.2364242 0.2212753 -0.2109120 2.7018733 -0.2242235 0.2659071 -0.1645376 2.6426784 34 Ba 1.8951522 0.0000000 0.0000000 -0.0000000 1.8951522 0.0000000 -0.0000000 0.0000000 5.1209004 35 Ba 1.8160272 -0.0196454 0.0000000 0.0196454 1.8160272 0.0000000 -0.0000000 0.0000000 5.0826577 36 Ba 1.8160272 0.0196454 0.0000000 -0.0196454 1.8160272 0.0000000 -0.0000000 0.0000000 5.0826577 37 Ba 3.2881724 -0.2861225 0.6105345 -0.2861225 2.9577866 -0.3524922 0.5559555 -0.3209810 2.6940297 38 Ba 2.7925937 -0.0000000 -0.0000000 -0.0000000 3.4533653 0.7049845 -0.0000000 0.6419621 2.6940297 39 Ba 3.2881724 0.2861225 -0.6105345 0.2861225 2.9577866 -0.3524922 -0.5559555 -0.3209810 2.6940297 40 Ba 3.1356922 0.0139424 -0.5108446 0.0139424 3.1517916 0.2949363 -0.4533539 0.2617440 2.1147316 41 Ba 3.1598413 0.0000000 0.0000000 -0.0000000 3.1276426 -0.5898725 -0.0000000 -0.5234880 2.1147316 42 Ba 3.1356922 -0.0139424 0.5108446 -0.0139424 3.1517916 0.2949363 0.4533539 0.2617440 2.1147316 43 Pt 1.3433950 0.0269442 0.0000000 -0.0269442 1.3433950 0.0000000 -0.0000000 0.0000000 2.8082400 44 Pt 1.3433950 -0.0269442 0.0000000 0.0269442 1.3433950 0.0000000 -0.0000000 0.0000000 2.8082400 45 Pt 1.4412675 -0.0152415 0.0000000 0.0152415 1.4412675 0.0000000 -0.0000000 0.0000000 2.7610315 46 Pt 1.4412675 0.0152415 0.0000000 -0.0152415 1.4412675 0.0000000 -0.0000000 0.0000000 2.7610315 47 Pt 1.4610965 -0.0264350 0.0000000 0.0264350 1.4610965 0.0000000 -0.0000000 0.0000000 2.5104426 48 Pt 1.4610965 0.0264350 0.0000000 -0.0264350 1.4610965 0.0000000 -0.0000000 0.0000000 2.5104426 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 93, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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: -0.00000004 (xxx) -0.00000004 (xxx) -0.00000004 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 08:23:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:23:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.151864208044170 0.000000000000000 0.000000000000000 b -5.075932104022085 8.791772299936243 0.000000000000000 c 0.000000000000000 0.000000000000000 8.897612190000000 Atomic positions (fractional): 1 O 0.85144593982034 0.85144593982034 0.50000000000000 15.999 2 O 0.14855406017966 0.00000000000000 0.50000000000000 15.999 3 O 0.00000000000000 0.14855406017966 0.50000000000000 15.999 4 O 0.31849617506838 0.82512952124802 0.46730805711754 15.999 5 O 0.50663334617964 0.68150382493162 0.46730805711754 15.999 6 O 0.17487047875198 0.49336665382036 0.46730805711754 15.999 7 O 0.68150382493162 0.50663334617964 0.53269194288246 15.999 8 O 0.49336665382036 0.17487047875198 0.53269194288246 15.999 9 O 0.82512952124802 0.31849617506838 0.53269194288246 15.999 10 O 0.82755598656533 0.47834073550261 0.25343206524817 15.999 11 O 0.65078474893728 0.17244401343467 0.25343206524817 15.999 12 O 0.52165926449739 0.34921525106272 0.25343206524817 15.999 13 O 0.17244401343467 0.65078474893728 0.74656793475183 15.999 14 O 0.34921525106272 0.52165926449739 0.74656793475183 15.999 15 O 0.47834073550261 0.82755598656533 0.74656793475183 15.999 16 O 0.82507821016902 0.99324966998845 0.22165185577772 15.999 17 O 0.16817145981943 0.17492178983098 0.22165185577772 15.999 18 O 0.00675033001155 0.83182854018057 0.22165185577772 15.999 19 O 0.17492178983098 0.16817145981943 0.77834814422228 15.999 20 O 0.83182854018057 0.00675033001155 0.77834814422228 15.999 21 O 0.99324966998845 0.82507821016902 0.77834814422228 15.999 22 O 0.48899567480865 0.17377432652513 0.97439275227755 15.999 23 O 0.68477865171649 0.51100432519135 0.97439275227755 15.999 24 O 0.82622567347486 0.31522134828351 0.97439275227755 15.999 25 O 0.51100432519135 0.68477865171649 0.02560724772245 15.999 26 O 0.31522134828351 0.82622567347486 0.02560724772245 15.999 27 O 0.17377432652513 0.48899567480865 0.02560724772245 15.999 28 Ba 0.30371175499923 0.96914811607603 0.73694404315424 137.327 29 Ba 0.66543636107680 0.69628824500077 0.73694404315424 137.327 30 Ba 0.03085188392397 0.33456363892320 0.73694404315424 137.327 31 Ba 0.69628824500077 0.66543636107680 0.26305595684576 137.327 32 Ba 0.33456363892320 0.03085188392397 0.26305595684576 137.327 33 Ba 0.96914811607603 0.30371175499923 0.26305595684576 137.327 34 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 35 Ba 0.33333333333333 0.66666666666667 0.24720599515034 137.327 36 Ba 0.66666666666667 0.33333333333333 0.75279400484965 137.327 37 Ba 0.36558758992264 0.36558758992264 0.00000000000000 137.327 38 Ba 0.63441241007736 0.00000000000000 0.00000000000000 137.327 39 Ba 0.00000000000000 0.63441241007736 0.00000000000000 137.327 40 Ba 0.33070308825994 0.33070308825994 0.50000000000000 137.327 41 Ba 0.66929691174006 0.00000000000000 0.50000000000000 137.327 42 Ba 0.00000000000000 0.66929691174006 0.50000000000000 137.327 43 Pt 0.33333333333333 0.66666666666667 0.90101702760235 195.084 44 Pt 0.66666666666667 0.33333333333333 0.09898297239765 195.084 45 Pt 0.33333333333333 0.66666666666667 0.59198098120442 195.084 46 Pt 0.66666666666667 0.33333333333333 0.40801901879558 195.084 47 Pt 0.00000000000000 0.00000000000000 0.65445887776018 195.084 48 Pt 0.00000000000000 0.00000000000000 0.34554112223982 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.151864208044170 0.000000000000000 0.000000000000000 b -5.075932104022085 8.791772299936243 0.000000000000000 c 0.000000000000000 0.000000000000000 17.795224380000001 Atomic positions (fractional): 1 O 0.85144593982034 0.85144593982034 0.25000000000000 15.999 > 1 2 O 0.85144593982034 0.85144593982034 0.75000000000000 15.999 > 1 3 O 0.14855406017966 0.00000000000000 0.25000000000000 15.999 > 3 4 O 0.14855406017966 0.00000000000000 0.75000000000000 15.999 > 3 5 O 0.00000000000000 0.14855406017966 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.14855406017966 0.75000000000000 15.999 > 5 7 O 0.31849617506838 0.82512952124802 0.23365402855877 15.999 > 7 8 O 0.31849617506838 0.82512952124802 0.73365402855877 15.999 > 7 9 O 0.50663334617964 0.68150382493162 0.23365402855877 15.999 > 9 10 O 0.50663334617964 0.68150382493162 0.73365402855877 15.999 > 9 11 O 0.17487047875198 0.49336665382036 0.23365402855877 15.999 > 11 12 O 0.17487047875198 0.49336665382036 0.73365402855877 15.999 > 11 13 O 0.68150382493162 0.50663334617964 0.26634597144123 15.999 > 13 14 O 0.68150382493162 0.50663334617964 0.76634597144123 15.999 > 13 15 O 0.49336665382036 0.17487047875198 0.26634597144123 15.999 > 15 16 O 0.49336665382036 0.17487047875198 0.76634597144123 15.999 > 15 17 O 0.82512952124802 0.31849617506838 0.26634597144123 15.999 > 17 18 O 0.82512952124802 0.31849617506838 0.76634597144123 15.999 > 17 19 O 0.82755598656533 0.47834073550261 0.12671603262409 15.999 > 19 20 O 0.82755598656533 0.47834073550261 0.62671603262409 15.999 > 19 21 O 0.65078474893728 0.17244401343467 0.12671603262409 15.999 > 21 22 O 0.65078474893728 0.17244401343467 0.62671603262409 15.999 > 21 23 O 0.52165926449739 0.34921525106272 0.12671603262409 15.999 > 23 24 O 0.52165926449739 0.34921525106272 0.62671603262409 15.999 > 23 25 O 0.17244401343467 0.65078474893728 0.37328396737591 15.999 > 25 26 O 0.17244401343467 0.65078474893728 0.87328396737591 15.999 > 25 27 O 0.34921525106272 0.52165926449739 0.37328396737591 15.999 > 27 28 O 0.34921525106272 0.52165926449739 0.87328396737591 15.999 > 27 29 O 0.47834073550261 0.82755598656533 0.37328396737591 15.999 > 29 30 O 0.47834073550261 0.82755598656533 0.87328396737591 15.999 > 29 31 O 0.82507821016902 0.99324966998845 0.11082592788886 15.999 > 31 32 O 0.82507821016902 0.99324966998845 0.61082592788886 15.999 > 31 33 O 0.16817145981943 0.17492178983098 0.11082592788886 15.999 > 33 34 O 0.16817145981943 0.17492178983098 0.61082592788886 15.999 > 33 35 O 0.00675033001155 0.83182854018057 0.11082592788886 15.999 > 35 36 O 0.00675033001155 0.83182854018057 0.61082592788886 15.999 > 35 37 O 0.17492178983098 0.16817145981943 0.38917407211114 15.999 > 37 38 O 0.17492178983098 0.16817145981943 0.88917407211114 15.999 > 37 39 O 0.83182854018057 0.00675033001155 0.38917407211114 15.999 > 39 40 O 0.83182854018057 0.00675033001155 0.88917407211114 15.999 > 39 41 O 0.99324966998845 0.82507821016902 0.38917407211114 15.999 > 41 42 O 0.99324966998845 0.82507821016902 0.88917407211114 15.999 > 41 43 O 0.48899567480865 0.17377432652513 0.48719637613877 15.999 > 43 44 O 0.48899567480865 0.17377432652513 0.98719637613877 15.999 > 43 45 O 0.68477865171649 0.51100432519135 0.48719637613877 15.999 > 45 46 O 0.68477865171649 0.51100432519135 0.98719637613877 15.999 > 45 47 O 0.82622567347486 0.31522134828351 0.48719637613877 15.999 > 47 48 O 0.82622567347486 0.31522134828351 0.98719637613877 15.999 > 47 49 O 0.51100432519135 0.68477865171649 0.01280362386123 15.999 > 49 50 O 0.51100432519135 0.68477865171649 0.51280362386123 15.999 > 49 51 O 0.31522134828351 0.82622567347486 0.01280362386123 15.999 > 51 52 O 0.31522134828351 0.82622567347486 0.51280362386123 15.999 > 51 53 O 0.17377432652513 0.48899567480865 0.01280362386123 15.999 > 53 54 O 0.17377432652513 0.48899567480865 0.51280362386123 15.999 > 53 55 Ba 0.30371175499923 0.96914811607603 0.36847202157712 137.327 > 55 56 Ba 0.30371175499923 0.96914811607603 0.86847202157712 137.327 > 55 57 Ba 0.66543636107680 0.69628824500077 0.36847202157712 137.327 > 57 58 Ba 0.66543636107680 0.69628824500077 0.86847202157712 137.327 > 57 59 Ba 0.03085188392397 0.33456363892320 0.36847202157712 137.327 > 59 60 Ba 0.03085188392397 0.33456363892320 0.86847202157712 137.327 > 59 61 Ba 0.69628824500077 0.66543636107680 0.13152797842288 137.327 > 61 62 Ba 0.69628824500077 0.66543636107680 0.63152797842288 137.327 > 61 63 Ba 0.33456363892320 0.03085188392397 0.13152797842288 137.327 > 63 64 Ba 0.33456363892320 0.03085188392397 0.63152797842288 137.327 > 63 65 Ba 0.96914811607603 0.30371175499923 0.13152797842288 137.327 > 65 66 Ba 0.96914811607603 0.30371175499923 0.63152797842288 137.327 > 65 67 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 67 68 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 67 69 Ba 0.33333333333333 0.66666666666667 0.12360299757517 137.327 > 69 70 Ba 0.33333333333333 0.66666666666667 0.62360299757517 137.327 > 69 71 Ba 0.66666666666667 0.33333333333333 0.37639700242483 137.327 > 71 72 Ba 0.66666666666667 0.33333333333333 0.87639700242483 137.327 > 71 73 Ba 0.36558758992264 0.36558758992264 0.00000000000000 137.327 > 73 74 Ba 0.36558758992264 0.36558758992264 0.50000000000000 137.327 > 73 75 Ba 0.63441241007736 0.00000000000000 0.00000000000000 137.327 > 75 76 Ba 0.63441241007736 0.00000000000000 0.50000000000000 137.327 > 75 77 Ba 0.00000000000000 0.63441241007736 0.00000000000000 137.327 > 77 78 Ba 0.00000000000000 0.63441241007736 0.50000000000000 137.327 > 77 79 Ba 0.33070308825994 0.33070308825994 0.25000000000000 137.327 > 79 80 Ba 0.33070308825994 0.33070308825994 0.75000000000000 137.327 > 79 81 Ba 0.66929691174006 0.00000000000000 0.25000000000000 137.327 > 81 82 Ba 0.66929691174006 0.00000000000000 0.75000000000000 137.327 > 81 83 Ba 0.00000000000000 0.66929691174006 0.25000000000000 137.327 > 83 84 Ba 0.00000000000000 0.66929691174006 0.75000000000000 137.327 > 83 85 Pt 0.33333333333333 0.66666666666667 0.45050851380117 195.084 > 85 86 Pt 0.33333333333333 0.66666666666667 0.95050851380117 195.084 > 85 87 Pt 0.66666666666667 0.33333333333333 0.04949148619883 195.084 > 87 88 Pt 0.66666666666667 0.33333333333333 0.54949148619883 195.084 > 87 89 Pt 0.33333333333333 0.66666666666667 0.29599049060221 195.084 > 89 90 Pt 0.33333333333333 0.66666666666667 0.79599049060221 195.084 > 89 91 Pt 0.66666666666667 0.33333333333333 0.20400950939779 195.084 > 91 92 Pt 0.66666666666667 0.33333333333333 0.70400950939779 195.084 > 91 93 Pt 0.00000000000000 0.00000000000000 0.32722943888009 195.084 > 93 94 Pt 0.00000000000000 0.00000000000000 0.82722943888009 195.084 > 93 95 Pt 0.00000000000000 0.00000000000000 0.17277056111991 195.084 > 95 96 Pt 0.00000000000000 0.00000000000000 0.67277056111991 195.084 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8125618 -0.0000000 0.0000000 0.0000000 4.8125618 0.0000000 0.0000000 0.0000000 5.7866926 -------------------------- Born effective charges -------------------------- 1 O -1.3767893 -0.6365721 0.0700581 -0.6365721 -2.1118394 -0.0404481 0.0761001 -0.0439364 -1.9552780 2 O -2.4793645 -0.0000000 -0.0000000 -0.0000000 -1.0092643 0.0808962 -0.0000000 0.0878728 -1.9552780 3 O -1.3767893 0.6365721 -0.0700581 0.6365721 -2.1118394 -0.0404481 -0.0761001 -0.0439364 -1.9552780 4 O -1.7681934 0.3735300 -0.2126645 0.3539345 -1.9339132 0.3940982 -0.2744018 0.4993335 -2.2897210 5 O -2.2074846 -0.1003096 0.4476313 -0.1199052 -1.4946220 -0.0128762 0.5696364 -0.0120279 -2.2897210 6 O -1.5774818 -0.2438271 -0.2349668 -0.2634227 -2.1246247 -0.3812220 -0.2952346 -0.4873057 -2.2897210 7 O -1.5774818 0.2438271 0.2349668 0.2634227 -2.1246247 -0.3812220 0.2952346 -0.4873057 -2.2897210 8 O -1.7681934 -0.3735300 0.2126645 -0.3539345 -1.9339132 0.3940982 0.2744018 0.4993335 -2.2897210 9 O -2.2074846 0.1003096 -0.4476313 0.1199052 -1.4946220 -0.0128762 -0.5696364 -0.0120279 -2.2897210 10 O -1.6264530 -0.6463353 0.0706044 -0.6826286 -2.1884134 -0.0032811 -0.0108226 -0.0900532 -2.2270599 11 O -1.4724650 0.5937236 -0.0381437 0.5574304 -2.3424014 -0.0595047 -0.0725770 0.0543992 -2.2270599 12 O -2.6233816 0.1070516 -0.0324607 0.0707584 -1.1914848 0.0627857 0.0833996 0.0356540 -2.2270599 13 O -2.6233816 -0.1070516 0.0324607 -0.0707584 -1.1914848 0.0627857 -0.0833996 0.0356540 -2.2270599 14 O -1.6264530 0.6463353 -0.0706044 0.6826286 -2.1884134 -0.0032811 0.0108226 -0.0900532 -2.2270599 15 O -1.4724650 -0.5937236 0.0381437 -0.5574304 -2.3424014 -0.0595047 0.0725770 0.0543992 -2.2270599 16 O -2.2938402 0.0664228 -0.4791473 0.1040872 -1.6119758 -0.0192008 -0.6851809 -0.0657689 -2.3614494 17 O -1.8562749 -0.3567156 0.2229453 -0.3190512 -2.0495411 0.4245541 0.2856330 0.6262685 -2.3614494 18 O -1.7086089 0.2337963 0.2562020 0.2714606 -2.1972071 -0.4053534 0.3995480 -0.5604997 -2.3614494 19 O -1.7086089 -0.2337963 -0.2562020 -0.2714606 -2.1972071 -0.4053534 -0.3995480 -0.5604997 -2.3614494 20 O -2.2938402 -0.0664228 0.4791473 -0.1040872 -1.6119758 -0.0192008 0.6851809 -0.0657689 -2.3614494 21 O -1.8562749 0.3567156 -0.2229453 0.3190512 -2.0495411 0.4245541 -0.2856330 0.6262685 -2.3614494 22 O -1.7501393 -0.1531663 -0.2269619 -0.1770453 -1.9569291 -0.3996957 -0.3964725 -0.5886741 -2.4321303 23 O -1.7622458 0.1840350 -0.2326657 0.1601560 -1.9448225 0.3964026 -0.3115705 0.6376923 -2.4321303 24 O -2.0482175 0.0049497 0.4596276 -0.0189292 -1.6588509 0.0032931 0.7080429 -0.0490182 -2.4321303 25 O -2.0482175 -0.0049497 -0.4596276 0.0189292 -1.6588509 0.0032931 -0.7080429 -0.0490182 -2.4321303 26 O -1.7501393 0.1531663 0.2269619 0.1770453 -1.9569291 -0.3996957 0.3964725 -0.5886741 -2.4321303 27 O -1.7622458 -0.1840350 0.2326657 -0.1601560 -1.9448225 0.3964026 0.3115705 0.6376923 -2.4321303 28 Ba 3.0282744 -0.3289191 0.3048209 -0.3544313 2.9062677 -0.0795182 0.2754473 -0.1480135 2.6426784 29 Ba 3.2326688 0.2364242 -0.2212753 0.2109120 2.7018733 -0.2242235 -0.2659071 -0.1645376 2.6426784 30 Ba 2.6408699 0.1307633 -0.0835456 0.1052510 3.2936721 0.3037418 -0.0095402 0.3125511 2.6426784 31 Ba 2.6408699 -0.1307633 0.0835456 -0.1052510 3.2936721 0.3037418 0.0095402 0.3125511 2.6426784 32 Ba 3.0282744 0.3289191 -0.3048209 0.3544313 2.9062677 -0.0795182 -0.2754473 -0.1480135 2.6426784 33 Ba 3.2326688 -0.2364242 0.2212753 -0.2109120 2.7018733 -0.2242235 0.2659071 -0.1645376 2.6426784 34 Ba 1.8951522 0.0000000 0.0000000 -0.0000000 1.8951522 0.0000000 -0.0000000 0.0000000 5.1209004 35 Ba 1.8160272 -0.0196454 0.0000000 0.0196454 1.8160272 0.0000000 -0.0000000 0.0000000 5.0826577 36 Ba 1.8160272 0.0196454 0.0000000 -0.0196454 1.8160272 0.0000000 -0.0000000 0.0000000 5.0826577 37 Ba 3.2881724 -0.2861225 0.6105345 -0.2861225 2.9577866 -0.3524922 0.5559555 -0.3209810 2.6940297 38 Ba 2.7925937 -0.0000000 -0.0000000 -0.0000000 3.4533653 0.7049845 -0.0000000 0.6419621 2.6940297 39 Ba 3.2881724 0.2861225 -0.6105345 0.2861225 2.9577866 -0.3524922 -0.5559555 -0.3209810 2.6940297 40 Ba 3.1356922 0.0139424 -0.5108446 0.0139424 3.1517916 0.2949363 -0.4533539 0.2617440 2.1147316 41 Ba 3.1598413 0.0000000 0.0000000 -0.0000000 3.1276426 -0.5898725 -0.0000000 -0.5234880 2.1147316 42 Ba 3.1356922 -0.0139424 0.5108446 -0.0139424 3.1517916 0.2949363 0.4533539 0.2617440 2.1147316 43 Pt 1.3433950 0.0269442 0.0000000 -0.0269442 1.3433950 0.0000000 -0.0000000 0.0000000 2.8082400 44 Pt 1.3433950 -0.0269442 0.0000000 0.0269442 1.3433950 0.0000000 -0.0000000 0.0000000 2.8082400 45 Pt 1.4412675 -0.0152415 0.0000000 0.0152415 1.4412675 0.0000000 -0.0000000 0.0000000 2.7610315 46 Pt 1.4412675 0.0152415 0.0000000 -0.0152415 1.4412675 0.0000000 -0.0000000 0.0000000 2.7610315 47 Pt 1.4610965 -0.0264350 0.0000000 0.0264350 1.4610965 0.0000000 -0.0000000 0.0000000 2.5104426 48 Pt 1.4610965 0.0264350 0.0000000 -0.0264350 1.4610965 0.0000000 -0.0000000 0.0000000 2.5104426 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xxx) -0.00000004 (xxx) -0.00000004 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 277, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/34) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 -0.000 -0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 -0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 -0.000) 0.000 2.043 ( 0.000 0.000 -0.000) 0.000 2.139 ( -0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 -0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 -0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 -0.000) 0.000 2.274 ( 0.000 0.000 -0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 -0.000) 0.000 2.501 ( 0.000 0.000 -0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.566 ( -0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.765 ( -0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 3.018 ( -0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 -0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 -0.000) 0.000 3.740 ( 0.000 0.000 -0.000) 0.000 3.740 ( 0.000 0.000 -0.000) 0.000 3.815 ( 0.000 0.000 -0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 -0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 -0.000) 0.000 4.232 ( 0.000 0.000 -0.000) 0.000 4.268 ( 0.000 0.000 -0.000) 0.000 4.499 ( -0.000 0.000 0.000) 0.000 5.061 ( 0.000 0.000 0.000) 0.000 5.149 ( 0.000 0.000 -0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.448 ( 0.000 0.000 -0.000) 0.000 5.781 ( -0.000 0.000 0.000) 0.000 6.369 ( -0.000 0.000 0.000) 0.000 6.465 ( 0.000 0.000 0.000) 0.000 6.655 ( 0.000 -0.000 0.000) 0.000 6.814 ( 0.000 0.000 0.000) 0.000 6.814 ( 0.000 0.000 0.000) 0.000 6.828 ( 0.000 0.000 0.000) 0.000 7.160 ( 0.000 0.000 0.000) 0.000 7.341 ( 0.000 0.000 0.000) 0.000 7.570 ( 0.000 0.000 0.000) 0.000 7.570 ( 0.000 0.000 0.000) 0.000 7.692 ( 0.000 0.000 0.000) 0.000 7.692 ( 0.000 0.000 -0.000) 0.000 7.829 ( 0.000 0.000 0.000) 0.000 7.829 ( 0.000 0.000 0.000) 0.000 8.223 ( 0.000 0.000 -0.000) 0.000 8.223 ( 0.000 0.000 0.000) 0.000 8.536 ( 0.000 0.000 0.000) 0.000 8.536 ( 0.000 0.000 0.000) 0.000 8.922 ( 0.000 0.000 0.000) 0.000 8.922 ( 0.000 0.000 0.000) 0.000 9.025 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 -0.000) 0.000 9.087 ( 0.000 0.000 -0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.335 ( 0.000 0.000 0.000) 0.000 9.335 ( 0.000 0.000 -0.000) 0.000 9.403 ( 0.000 0.000 -0.000) 0.000 9.744 ( 0.000 0.000 0.000) 0.000 9.744 ( 0.000 0.000 -0.000) 0.000 9.806 ( -0.000 0.000 -0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 9.951 ( -0.000 0.000 0.000) 0.000 9.955 ( -0.000 0.000 -0.000) 0.000 10.104 ( 0.000 0.000 0.000) 0.000 10.744 ( 0.000 0.000 -0.000) 0.000 10.744 ( 0.000 0.000 0.000) 0.000 11.107 ( 0.000 0.000 -0.000) 0.000 11.107 ( 0.000 0.000 0.000) 0.000 11.384 ( 0.000 0.000 0.000) 0.000 11.384 ( 0.000 0.000 0.000) 0.000 11.600 ( 0.000 0.000 0.000) 0.000 12.316 ( 0.000 0.000 0.000) 0.000 12.341 ( 0.000 0.000 -0.000) 0.000 12.738 ( 0.000 0.000 0.000) 0.000 12.738 ( 0.000 0.000 0.000) 0.000 12.809 ( 0.000 0.000 -0.000) 0.000 12.809 ( 0.000 0.000 -0.000) 0.000 13.374 ( -0.000 0.000 0.000) 0.000 13.724 ( 0.000 0.000 0.000) 0.000 13.724 ( 0.000 0.000 0.000) 0.000 13.861 ( 0.000 0.000 0.000) 0.000 13.954 ( 0.000 0.000 0.000) 0.000 14.536 ( 0.000 0.000 -0.000) 0.000 14.536 ( 0.000 0.000 0.000) 0.000 14.644 ( -0.000 0.000 0.000) 0.000 14.854 ( 0.000 0.000 0.000) 0.000 14.854 ( 0.000 0.000 0.000) 0.000 14.998 ( -0.000 0.000 -0.000) 0.000 15.148 ( 0.000 0.000 0.000) 0.000 15.148 ( 0.000 0.000 0.000) 0.000 15.231 ( 0.000 0.000 0.000) 0.000 15.231 ( 0.000 0.000 0.000) 0.000 15.248 ( 0.000 0.000 -0.000) 0.000 15.441 ( 0.000 0.000 0.000) 0.000 15.468 ( 0.000 0.000 0.000) 0.000 15.648 ( 0.000 0.000 -0.000) 0.000 15.648 ( 0.000 0.000 0.000) 0.000 15.920 ( 0.000 0.000 0.000) 0.000 15.920 ( 0.000 0.000 -0.000) 0.000 15.980 ( 0.000 0.000 0.000) 0.000 16.586 ( 0.000 0.000 0.000) 0.000 16.586 ( 0.000 0.000 -0.000) 0.000 16.669 ( 0.000 0.000 -0.000) 0.000 16.669 ( 0.000 0.000 0.000) 0.000 17.286 ( -0.000 0.000 0.000) 0.000 17.337 ( 0.000 0.000 0.000) 0.000 17.601 ( 0.000 0.000 0.000) 0.000 17.601 ( 0.000 0.000 0.000) 0.000 17.956 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/34) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 12.792 7.385 -3.170) 15.107 0.405 ( 18.178 10.495 -0.721) 21.003 0.742 ( 33.038 19.075 1.684) 38.187 1.388 ( -6.873 -3.968 -0.462) 7.949 1.509 ( -8.049 -4.647 0.746) 9.324 1.754 ( -2.569 -1.483 -0.938) 3.111 1.775 ( -0.511 -0.295 0.393) 0.709 1.853 ( -5.549 -3.204 -0.723) 6.448 1.892 ( -1.891 -1.092 1.664) 2.746 1.998 ( -3.462 -1.999 2.640) 4.790 2.015 ( -4.128 -2.383 -2.498) 5.382 2.054 ( -3.477 -2.008 -2.808) 4.900 2.095 ( -5.088 -2.938 1.443) 6.050 2.140 ( -4.402 -2.542 0.864) 5.156 2.166 ( 0.449 0.259 1.949) 2.017 2.213 ( -1.595 -0.921 -1.175) 2.185 2.228 ( 0.818 0.472 -0.362) 1.011 2.264 ( 2.332 1.346 1.919) 3.306 2.272 ( 1.631 0.942 -0.955) 2.112 2.323 ( -1.715 -0.990 -3.926) 4.397 2.400 ( -2.819 -1.628 -1.211) 3.473 2.456 ( -0.060 -0.035 -0.168) 0.181 2.485 ( 0.758 0.438 2.811) 2.944 2.543 ( 3.412 1.970 1.879) 4.365 2.582 ( 1.247 0.720 -0.813) 1.654 2.688 ( -2.901 -1.675 -5.917) 6.799 2.745 ( -1.485 -0.858 2.368) 2.924 2.784 ( 4.640 2.679 6.666) 8.552 2.899 ( -0.598 -0.345 -3.331) 3.402 2.965 ( 5.316 3.069 -4.061) 7.361 3.007 ( 6.625 3.825 4.242) 8.748 3.091 ( -7.016 -4.051 1.021) 8.165 3.122 ( 6.482 3.742 -0.016) 7.484 3.158 ( -5.180 -2.991 -0.912) 6.051 3.200 ( -4.161 -2.402 -3.074) 5.704 3.285 ( -2.596 -1.499 -0.778) 3.097 3.298 ( 3.041 1.756 2.711) 4.436 3.366 ( -4.557 -2.631 1.645) 5.513 3.370 ( -3.667 -2.117 0.397) 4.253 3.468 ( 2.557 1.476 -2.317) 3.753 3.528 ( 6.030 3.481 0.698) 6.997 3.654 ( -0.936 -0.540 0.860) 1.382 3.716 ( 2.668 1.540 -0.520) 3.124 3.746 ( 2.203 1.272 -0.617) 2.618 3.771 ( 1.985 1.146 -0.252) 2.306 3.831 ( 0.512 0.296 0.561) 0.815 3.876 ( -0.024 -0.014 1.662) 1.662 3.905 ( -0.483 -0.279 0.792) 0.969 4.003 ( -0.883 -0.510 -1.480) 1.798 4.015 ( -0.283 -0.163 0.830) 0.892 4.038 ( 0.222 0.128 -4.320) 4.328 4.099 ( 0.332 0.192 1.791) 1.831 4.194 ( -2.356 -1.360 -2.557) 3.734 4.228 ( -0.381 -0.220 2.274) 2.316 4.259 ( 4.432 2.559 0.049) 5.118 4.397 ( 9.860 5.693 0.296) 11.389 4.514 ( 1.448 0.836 0.031) 1.672 4.946 ( -3.179 -1.835 0.617) 3.722 5.067 ( 0.468 0.270 -0.085) 0.547 5.161 ( 1.059 0.611 -0.005) 1.223 5.231 ( 0.561 0.324 0.097) 0.655 5.450 ( 0.040 0.023 -0.072) 0.086 5.707 ( -6.716 -3.877 0.060) 7.755 6.395 ( 2.415 1.394 0.038) 2.789 6.468 ( 0.355 0.205 0.067) 0.415 6.634 ( -1.750 -1.010 -0.031) 2.021 6.773 ( -3.299 -1.905 -0.474) 3.839 6.818 ( -0.679 -0.392 -0.015) 0.785 6.935 ( 0.678 0.391 0.197) 0.807 7.101 ( -3.842 -2.218 0.419) 4.456 7.305 ( -2.853 -1.647 -0.067) 3.295 7.552 ( -1.248 -0.720 1.390) 2.002 7.628 ( 0.606 0.350 -10.018) 10.043 7.689 ( 2.623 1.514 8.046) 8.597 7.809 ( 2.187 1.263 1.859) 3.136 7.870 ( 5.089 2.938 -1.569) 6.082 8.055 ( -0.679 -0.392 1.297) 1.515 8.239 ( 1.207 0.697 2.125) 2.541 8.262 ( 1.439 0.831 -3.544) 3.915 8.537 ( 0.164 0.095 1.357) 1.370 8.584 ( 0.903 0.521 -0.485) 1.150 8.905 ( -1.647 -0.951 -1.291) 2.299 8.919 ( -0.301 -0.174 2.322) 2.348 9.013 ( -0.864 -0.499 -0.657) 1.195 9.077 ( -1.138 -0.657 1.553) 2.035 9.098 ( 0.713 0.412 -1.808) 1.986 9.145 ( 0.058 0.033 -1.906) 1.907 9.166 ( -0.567 -0.327 1.614) 1.742 9.305 ( -2.095 -1.210 -1.508) 2.851 9.365 ( 2.014 1.163 0.705) 2.430 9.402 ( -0.036 -0.021 0.486) 0.488 9.732 ( -0.776 -0.448 0.065) 0.898 9.747 ( -0.133 -0.077 -0.239) 0.284 9.820 ( 0.989 0.571 -0.588) 1.284 9.857 ( -0.251 -0.145 -0.342) 0.448 9.869 ( 0.627 0.362 -0.723) 1.023 9.957 ( 0.299 0.173 -0.156) 0.379 9.969 ( 1.147 0.662 1.489) 1.992 10.097 ( -0.646 -0.373 -0.012) 0.747 10.742 ( -0.144 -0.083 0.091) 0.190 10.819 ( -1.655 -0.955 0.445) 1.962 11.127 ( 1.783 1.029 -0.064) 2.060 11.136 ( 1.446 0.835 0.084) 1.672 11.369 ( -1.316 -0.760 -0.013) 1.519 11.418 ( -2.893 -1.670 -0.081) 3.341 11.622 ( 1.494 0.863 0.041) 1.726 12.323 ( 0.617 0.356 -0.023) 0.712 12.349 ( 0.662 0.382 0.022) 0.765 12.735 ( -0.273 -0.158 -0.734) 0.799 12.740 ( 0.029 0.017 0.741) 0.742 12.801 ( -0.669 -0.386 0.197) 0.798 12.815 ( 0.380 0.219 -0.220) 0.490 13.417 ( 3.711 2.143 -0.024) 4.285 13.734 ( 0.829 0.479 0.095) 0.962 13.739 ( -0.035 -0.020 0.231) 0.235 13.893 ( 2.834 1.636 0.063) 3.274 13.934 ( -1.869 -1.079 -0.230) 2.170 14.542 ( 0.592 0.342 0.402) 0.793 14.633 ( -0.878 -0.507 0.004) 1.014 14.744 ( -7.237 -4.178 -0.484) 8.370 14.821 ( -2.564 -1.481 0.666) 3.035 15.008 ( -1.780 -1.027 -0.438) 2.101 15.086 ( 0.925 0.534 -0.166) 1.081 15.131 ( -0.319 -0.184 0.388) 0.535 15.212 ( -1.103 -0.637 0.082) 1.277 15.256 ( 1.043 0.602 0.466) 1.291 15.278 ( 2.033 1.174 -0.940) 2.529 15.401 ( -3.418 -1.973 -5.477) 6.751 15.465 ( -0.344 -0.198 -1.626) 1.674 15.526 ( 1.574 0.909 7.107) 7.336 15.634 ( -0.790 -0.456 0.053) 0.914 15.697 ( -1.229 -0.709 -1.236) 1.882 15.938 ( -0.248 -0.143 0.685) 0.742 15.961 ( 3.238 1.869 0.579) 3.784 16.089 ( 3.876 2.238 0.214) 4.481 16.581 ( -0.458 -0.265 -0.231) 0.577 16.640 ( -0.679 -0.392 -0.442) 0.900 16.673 ( 0.330 0.190 0.133) 0.403 17.281 ( -0.292 -0.169 -0.204) 0.395 17.326 ( -0.896 -0.517 0.506) 1.151 17.476 ( -0.492 -0.284 -0.288) 0.637 17.607 ( 0.546 0.315 0.225) 0.669 17.615 ( 1.191 0.688 -0.181) 1.387 17.964 ( 0.672 0.388 0.000) 0.776 ======================= Grid point 2 (3/34) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 13.770 7.950 -2.352) 16.074 0.802 ( 17.894 10.331 -0.681) 20.673 1.172 ( -11.910 -6.876 0.059) 13.752 1.333 ( -2.854 -1.648 1.817) 3.763 1.421 ( 19.520 11.270 0.943) 22.560 1.603 ( -9.968 -5.755 0.614) 11.527 1.689 ( -2.947 -1.702 -3.693) 5.022 1.794 ( 0.759 0.438 0.679) 1.109 1.827 ( -3.457 -1.996 1.221) 4.174 1.911 ( -2.643 -1.526 5.581) 6.361 1.959 ( -4.341 -2.506 -0.136) 5.015 1.971 ( -0.406 -0.234 -0.442) 0.644 1.994 ( -6.330 -3.654 -1.474) 7.456 2.036 ( -0.469 -0.270 -2.768) 2.821 2.145 ( -2.392 -1.381 -1.193) 3.009 2.197 ( -2.319 -1.339 -0.965) 2.846 2.237 ( 2.392 1.381 1.239) 3.027 2.275 ( 0.885 0.511 -0.517) 1.145 2.335 ( 1.729 0.998 2.473) 3.179 2.343 ( -0.236 -0.136 -1.061) 1.095 2.380 ( 1.777 1.026 -1.702) 2.666 2.469 ( 0.404 0.233 -1.956) 2.011 2.500 ( 0.232 0.134 3.819) 3.828 2.561 ( -1.426 -0.823 -2.152) 2.709 2.603 ( -4.529 -2.615 -1.669) 5.489 2.665 ( 3.527 2.036 -0.880) 4.167 2.728 ( -0.798 -0.460 1.272) 1.571 2.798 ( -6.344 -3.663 4.047) 8.369 2.867 ( -1.420 -0.820 -0.825) 1.836 2.964 ( 1.978 1.142 1.427) 2.693 3.003 ( -2.340 -1.351 -1.100) 2.917 3.032 ( -4.093 -2.363 0.642) 4.769 3.112 ( 0.973 0.562 0.651) 1.299 3.133 ( -3.160 -1.824 -3.678) 5.181 3.190 ( -0.269 -0.155 -1.883) 1.908 3.276 ( 2.145 1.239 1.302) 2.798 3.322 ( 3.244 1.873 2.186) 4.337 3.361 ( 3.618 2.089 -2.341) 4.789 3.428 ( 5.098 2.943 3.922) 7.074 3.512 ( 0.917 0.529 -0.971) 1.436 3.563 ( -2.578 -1.488 1.648) 3.402 3.679 ( 0.627 0.362 -4.231) 4.293 3.710 ( 0.452 0.261 0.899) 1.040 3.736 ( -1.984 -1.146 -0.404) 2.327 3.833 ( 1.202 0.694 -0.870) 1.638 3.842 ( 0.950 0.548 1.610) 1.948 3.877 ( 0.398 0.230 2.821) 2.859 3.940 ( 3.013 1.740 -0.293) 3.492 3.995 ( -0.239 -0.138 0.141) 0.310 4.021 ( 0.382 0.220 -2.671) 2.707 4.076 ( 3.119 1.801 -1.975) 4.108 4.105 ( -1.000 -0.577 2.127) 2.420 4.143 ( -0.700 -0.404 -3.524) 3.616 4.207 ( -1.437 -0.829 2.458) 2.966 4.340 ( 1.925 1.111 0.519) 2.282 4.568 ( 4.387 2.533 -0.619) 5.103 4.662 ( 12.417 7.169 0.797) 14.360 4.852 ( -4.699 -2.713 0.691) 5.470 5.076 ( 0.229 0.132 -0.335) 0.427 5.188 ( 1.067 0.616 -0.057) 1.233 5.243 ( 0.422 0.243 0.227) 0.537 5.433 ( -3.726 -2.151 -1.100) 4.440 5.516 ( -7.798 -4.502 1.028) 9.063 6.474 ( 4.241 2.448 -0.283) 4.905 6.484 ( 1.462 0.844 0.929) 1.927 6.588 ( -2.160 -1.247 -0.147) 2.498 6.697 ( -2.972 -1.716 -0.814) 3.528 6.806 ( -0.481 -0.278 -0.104) 0.565 6.878 ( -5.647 -3.260 0.104) 6.522 7.086 ( 2.591 1.496 0.753) 3.085 7.241 ( -2.593 -1.497 0.082) 2.995 7.526 ( -1.021 -0.590 -0.323) 1.223 7.549 ( -4.856 -2.804 -2.676) 6.214 7.837 ( 7.394 4.269 6.596) 10.789 7.867 ( 3.421 1.975 -0.955) 4.064 7.949 ( 0.526 0.304 -4.294) 4.337 8.077 ( 3.027 1.747 2.111) 4.083 8.264 ( 1.061 0.613 1.444) 1.894 8.298 ( 1.538 0.888 -3.558) 3.976 8.508 ( -3.376 -1.949 1.737) 4.267 8.620 ( 2.826 1.632 0.275) 3.275 8.834 ( -4.639 -2.678 -1.755) 5.636 8.922 ( 0.521 0.301 4.553) 4.592 8.993 ( -0.927 -0.535 -1.926) 2.203 9.048 ( -1.119 -0.646 0.884) 1.566 9.113 ( 0.651 0.376 -0.847) 1.132 9.143 ( -0.570 -0.329 0.710) 0.968 9.146 ( -0.868 -0.501 -2.596) 2.783 9.276 ( -0.306 -0.177 -0.418) 0.547 9.400 ( -0.014 -0.008 -0.963) 0.963 9.425 ( 2.744 1.585 1.588) 3.545 9.719 ( -0.422 -0.244 0.009) 0.488 9.741 ( -0.386 -0.223 0.148) 0.470 9.843 ( 0.956 0.552 -0.873) 1.407 9.854 ( 0.099 0.057 -0.260) 0.284 9.883 ( 0.618 0.357 -0.599) 0.932 9.956 ( -0.447 -0.258 -0.231) 0.566 9.999 ( 1.467 0.847 1.381) 2.186 10.078 ( -1.011 -0.584 -0.087) 1.171 10.739 ( -0.128 -0.074 0.129) 0.197 10.779 ( -1.683 -0.972 0.340) 1.973 11.170 ( 1.623 0.937 0.030) 1.874 11.183 ( 3.029 1.749 0.299) 3.510 11.330 ( -2.425 -1.400 0.363) 2.823 11.348 ( -2.824 -1.630 -0.707) 3.336 11.651 ( 0.989 0.571 0.072) 1.144 12.337 ( 0.547 0.316 -0.058) 0.634 12.366 ( 0.720 0.416 0.064) 0.834 12.728 ( -0.286 -0.165 -0.545) 0.637 12.742 ( 0.192 0.111 0.577) 0.618 12.785 ( -0.695 -0.401 0.130) 0.813 12.824 ( 0.360 0.208 -0.176) 0.451 13.520 ( 5.205 3.005 -0.134) 6.011 13.735 ( -0.361 -0.208 0.666) 0.785 13.755 ( 0.955 0.551 -0.107) 1.107 13.872 ( -3.535 -2.041 0.210) 4.088 13.973 ( 3.901 2.252 -0.418) 4.524 14.539 ( -2.896 -1.672 -0.277) 3.356 14.606 ( -0.820 -0.473 -0.535) 1.087 14.627 ( -1.243 -0.717 0.516) 1.525 14.745 ( -4.035 -2.330 0.862) 4.738 14.971 ( -0.840 -0.485 -1.515) 1.798 15.080 ( -0.709 -0.409 1.808) 1.985 15.129 ( -1.356 -0.783 0.364) 1.607 15.190 ( -0.381 -0.220 -0.907) 1.007 15.271 ( 0.329 0.190 0.424) 0.569 15.294 ( -0.972 -0.561 -2.701) 2.925 15.344 ( -0.524 -0.302 -1.905) 1.998 15.459 ( -0.205 -0.118 2.330) 2.342 15.570 ( 1.836 1.060 0.965) 2.330 15.625 ( -0.077 -0.045 0.844) 0.849 15.656 ( -1.874 -1.082 -1.562) 2.669 15.960 ( 1.485 0.858 0.924) 1.948 16.039 ( 3.299 1.905 0.652) 3.864 16.150 ( 1.509 0.871 -0.086) 1.744 16.570 ( -0.401 -0.231 -0.157) 0.489 16.623 ( -0.731 -0.422 -0.496) 0.979 16.681 ( 0.345 0.199 0.083) 0.406 17.278 ( -0.045 -0.026 -0.914) 0.916 17.306 ( -0.737 -0.426 1.492) 1.718 17.457 ( -1.049 -0.606 -0.633) 1.367 17.622 ( 0.672 0.388 0.273) 0.823 17.644 ( 1.201 0.694 -0.142) 1.395 17.980 ( 0.673 0.389 0.002) 0.777 ======================= Grid point 3 (4/34) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -0.000 -0.000 0.000) 0.000 0.869 ( 0.000 0.000 -0.000) 0.000 1.197 ( -0.000 -0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 -0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 -0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 -0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 -0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.001 0.000 -0.000) 0.001 2.167 ( -0.001 -0.000 0.000) 0.001 2.276 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.433 ( -0.000 -0.000 -0.000) 0.000 2.442 ( -0.000 -0.000 0.000) 0.000 2.534 ( -0.000 -0.000 -0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.649 ( -0.000 -0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 -0.000) 0.000 2.860 ( 0.000 0.000 -0.000) 0.000 2.915 ( -0.000 -0.000 0.000) 0.000 3.014 ( 0.000 0.000 -0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.064 ( -0.000 -0.000 -0.000) 0.000 3.096 ( 0.000 0.000 -0.000) 0.000 3.197 ( 0.000 0.000 -0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 -0.000) 0.000 3.438 ( 0.000 0.000 -0.000) 0.000 3.452 ( -0.000 -0.000 0.000) 0.000 3.517 ( 0.000 0.000 -0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.593 ( -0.000 -0.000 -0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 -0.000) 0.000 3.822 ( -0.000 -0.000 0.000) 0.000 3.874 ( 0.000 0.000 -0.000) 0.000 3.898 ( 0.000 0.000 -0.000) 0.000 3.967 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 -0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 -0.000) 0.000 4.184 ( -0.000 -0.000 0.000) 0.000 4.350 ( 0.000 0.000 -0.000) 0.000 4.676 ( 0.000 0.000 -0.000) 0.000 4.710 ( -0.000 -0.000 0.000) 0.000 4.899 ( 0.000 0.000 -0.000) 0.000 5.072 ( 0.000 0.000 -0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.295 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 -0.000) 0.000 6.501 ( 0.000 0.000 -0.000) 0.000 6.555 ( 0.000 0.000 -0.000) 0.000 6.557 ( 0.000 0.000 -0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 7.139 ( 0.000 0.000 0.000) 0.000 7.201 ( 0.000 0.000 -0.000) 0.000 7.481 ( 0.000 0.000 0.000) 0.000 7.516 ( 0.000 0.000 -0.000) 0.000 7.905 ( 0.000 0.000 -0.000) 0.000 7.936 ( 0.000 0.000 0.000) 0.000 7.952 ( 0.000 0.000 0.000) 0.000 8.122 ( 0.000 0.000 -0.000) 0.000 8.284 ( 0.000 0.000 0.000) 0.000 8.316 ( 0.000 0.000 0.000) 0.000 8.444 ( 0.000 0.000 0.000) 0.000 8.684 ( 0.000 0.000 -0.000) 0.000 8.747 ( 0.000 0.000 -0.000) 0.000 8.931 ( 0.000 0.000 0.000) 0.000 8.980 ( 0.000 0.000 -0.000) 0.000 9.036 ( 0.000 0.000 -0.000) 0.000 9.123 ( 0.000 0.000 -0.000) 0.000 9.128 ( 0.000 0.000 -0.000) 0.000 9.140 ( 0.000 0.000 0.000) 0.000 9.277 ( 0.000 0.000 -0.000) 0.000 9.399 ( 0.000 0.000 0.000) 0.000 9.460 ( 0.000 0.000 -0.000) 0.000 9.714 ( 0.000 0.000 0.000) 0.000 9.735 ( 0.000 0.000 -0.000) 0.000 9.850 ( 0.000 0.000 0.000) 0.000 9.862 ( 0.000 0.000 -0.000) 0.000 9.893 ( 0.000 0.000 -0.000) 0.000 9.945 ( 0.000 0.000 0.000) 0.000 10.021 ( 0.000 0.000 -0.000) 0.000 10.061 ( 0.000 0.000 -0.000) 0.000 10.737 ( 0.000 0.000 -0.000) 0.000 10.758 ( 0.000 0.000 0.000) 0.000 11.191 ( 0.000 0.000 0.000) 0.000 11.249 ( -0.000 -0.000 -0.000) 0.000 11.266 ( 0.000 0.000 0.000) 0.000 11.319 ( 0.000 0.000 0.000) 0.000 11.662 ( 0.000 0.000 0.000) 0.000 12.344 ( 0.000 0.000 -0.000) 0.000 12.375 ( 0.000 0.000 0.000) 0.000 12.724 ( 0.000 0.000 -0.000) 0.000 12.746 ( 0.000 0.000 0.000) 0.000 12.776 ( 0.000 0.000 0.000) 0.000 12.829 ( 0.000 0.000 -0.000) 0.000 13.598 ( -0.000 -0.000 0.000) 0.000 13.725 ( 0.000 0.000 -0.000) 0.000 13.768 ( 0.000 0.000 0.000) 0.000 13.818 ( 0.000 0.000 -0.000) 0.000 14.026 ( 0.000 0.000 0.000) 0.000 14.479 ( 0.000 0.000 0.000) 0.000 14.608 ( 0.000 0.000 -0.000) 0.000 14.655 ( -0.000 -0.000 0.000) 0.000 14.663 ( 0.000 0.000 -0.000) 0.000 14.968 ( 0.000 0.000 -0.000) 0.000 15.082 ( -0.000 -0.000 -0.000) 0.000 15.087 ( 0.000 0.000 0.000) 0.000 15.190 ( 0.000 0.000 0.000) 0.000 15.274 ( 0.000 0.000 -0.000) 0.000 15.278 ( 0.000 0.000 0.000) 0.000 15.346 ( 0.000 0.000 -0.000) 0.000 15.456 ( 0.000 0.000 -0.000) 0.000 15.597 ( 0.000 0.000 0.000) 0.000 15.614 ( 0.000 0.000 -0.000) 0.000 15.639 ( 0.000 0.000 0.000) 0.000 15.979 ( 0.000 0.000 -0.000) 0.000 16.081 ( 0.000 0.000 -0.000) 0.000 16.162 ( 0.000 0.000 -0.000) 0.000 16.566 ( 0.000 0.000 0.000) 0.000 16.614 ( 0.000 0.000 -0.000) 0.000 16.685 ( 0.000 0.000 -0.000) 0.000 17.277 ( 0.000 0.000 -0.000) 0.000 17.299 ( 0.000 0.000 0.000) 0.000 17.443 ( 0.000 0.000 -0.000) 0.000 17.630 ( 0.000 0.000 0.000) 0.000 17.659 ( 0.000 0.000 -0.000) 0.000 17.988 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 8 (5/34) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 7.662 13.271 0.000) 15.324 0.694 ( 10.216 17.694 0.000) 20.431 1.252 ( 16.791 29.083 0.000) 33.582 1.270 ( -4.621 -8.004 0.000) 9.242 1.352 ( -5.654 -9.792 0.000) 11.307 1.685 ( -3.651 -6.325 0.000) 7.303 1.757 ( -3.639 -6.303 0.000) 7.278 1.761 ( -1.896 -3.284 0.000) 3.792 1.802 ( -4.405 -7.630 0.000) 8.810 1.908 ( -4.056 -7.025 0.000) 8.112 1.968 ( -1.304 -2.259 0.000) 2.608 1.969 ( -0.196 -0.339 0.000) 0.392 1.999 ( -3.157 -5.467 0.000) 6.313 2.146 ( 0.152 0.263 0.000) 0.303 2.167 ( 0.092 0.160 0.000) 0.184 2.209 ( -0.366 -0.633 0.000) 0.731 2.211 ( -0.495 -0.857 0.000) 0.990 2.287 ( 0.520 0.900 0.000) 1.039 2.314 ( 0.449 0.777 0.000) 0.897 2.332 ( 1.719 2.977 0.000) 3.438 2.398 ( 0.445 0.771 0.000) 0.890 2.419 ( 0.305 0.528 0.000) 0.610 2.545 ( -0.194 -0.335 0.000) 0.387 2.556 ( 0.339 0.587 0.000) 0.678 2.585 ( 1.223 2.118 0.000) 2.445 2.678 ( -0.799 -1.384 0.000) 1.598 2.758 ( 0.565 0.979 0.000) 1.131 2.816 ( 1.063 1.841 0.000) 2.126 2.874 ( -1.778 -3.080 0.000) 3.556 2.955 ( -2.093 -3.626 0.000) 4.187 2.997 ( -4.820 -8.349 0.000) 9.641 3.058 ( -0.384 -0.665 0.000) 0.768 3.089 ( -0.037 -0.064 0.000) 0.074 3.166 ( -0.045 -0.079 0.000) 0.091 3.223 ( -2.363 -4.093 0.000) 4.726 3.245 ( 2.872 4.974 0.000) 5.744 3.286 ( 0.104 0.180 0.000) 0.208 3.357 ( 0.607 1.052 0.000) 1.215 3.406 ( 3.482 6.031 0.000) 6.963 3.494 ( 0.977 1.692 0.000) 1.953 3.555 ( 0.367 0.636 0.000) 0.734 3.640 ( -0.281 -0.487 0.000) 0.563 3.691 ( -1.636 -2.833 0.000) 3.271 3.781 ( -0.128 -0.221 0.000) 0.255 3.807 ( 0.262 0.453 0.000) 0.523 3.839 ( -0.470 -0.814 0.000) 0.940 3.883 ( 0.731 1.266 0.000) 1.461 3.921 ( 0.646 1.120 0.000) 1.293 4.007 ( 0.668 1.158 0.000) 1.337 4.025 ( 0.645 1.118 0.000) 1.291 4.058 ( 1.982 3.433 0.000) 3.964 4.121 ( 1.859 3.221 0.000) 3.719 4.171 ( -0.960 -1.663 0.000) 1.921 4.222 ( 0.489 0.846 0.000) 0.977 4.330 ( 2.288 3.962 0.000) 4.575 4.527 ( 0.979 1.695 0.000) 1.958 4.599 ( 7.429 12.868 0.000) 14.858 4.870 ( -3.464 -6.000 0.000) 6.929 5.074 ( 0.241 0.418 0.000) 0.482 5.181 ( 0.744 1.288 0.000) 1.487 5.240 ( 0.291 0.504 0.000) 0.582 5.449 ( -0.118 -0.204 0.000) 0.236 5.569 ( -5.983 -10.364 0.000) 11.967 6.449 ( 2.508 4.345 0.000) 5.017 6.478 ( 0.496 0.858 0.000) 0.991 6.601 ( -1.291 -2.235 0.000) 2.581 6.703 ( -2.685 -4.650 0.000) 5.369 6.808 ( -0.319 -0.553 0.000) 0.638 6.908 ( -2.614 -4.528 0.000) 5.228 7.086 ( 1.307 2.263 0.000) 2.614 7.259 ( -1.486 -2.573 0.000) 2.971 7.504 ( -1.807 -3.129 0.000) 3.614 7.587 ( -3.227 -5.590 0.000) 6.454 7.778 ( 4.874 8.441 0.000) 9.747 7.870 ( 1.039 1.800 0.000) 2.078 7.935 ( 2.639 4.572 0.000) 5.279 8.080 ( 1.913 3.313 0.000) 3.826 8.264 ( 0.763 1.322 0.000) 1.526 8.276 ( 0.530 0.919 0.000) 1.061 8.505 ( -1.591 -2.755 0.000) 3.182 8.630 ( 1.601 2.772 0.000) 3.201 8.860 ( -1.365 -2.364 0.000) 2.730 8.917 ( -0.824 -1.428 0.000) 1.648 8.990 ( -1.074 -1.860 0.000) 2.147 9.076 ( -0.003 -0.006 0.000) 0.006 9.088 ( -0.206 -0.357 0.000) 0.412 9.135 ( -0.537 -0.931 0.000) 1.075 9.167 ( 0.065 0.113 0.000) 0.130 9.280 ( -0.551 -0.954 0.000) 1.102 9.401 ( -0.050 -0.087 0.000) 0.100 9.406 ( 1.683 2.914 0.000) 3.365 9.717 ( -0.429 -0.743 0.000) 0.858 9.750 ( 0.094 0.163 0.000) 0.188 9.835 ( -0.076 -0.132 0.000) 0.153 9.841 ( 0.212 0.367 0.000) 0.424 9.893 ( 0.820 1.421 0.000) 1.640 9.959 ( -0.093 -0.161 0.000) 0.185 9.989 ( 0.806 1.395 0.000) 1.611 10.083 ( -0.568 -0.983 0.000) 1.135 10.739 ( -0.094 -0.164 0.000) 0.189 10.791 ( -1.046 -1.811 0.000) 2.091 11.161 ( 0.883 1.529 0.000) 1.765 11.162 ( 1.478 2.561 0.000) 2.957 11.340 ( -1.208 -2.091 0.000) 2.415 11.371 ( -1.707 -2.956 0.000) 3.413 11.644 ( 0.702 1.216 0.000) 1.404 12.335 ( 0.486 0.842 0.000) 0.972 12.360 ( 0.382 0.662 0.000) 0.765 12.731 ( -0.121 -0.209 0.000) 0.242 12.740 ( 0.052 0.089 0.000) 0.103 12.788 ( -0.531 -0.920 0.000) 1.062 12.823 ( 0.300 0.520 0.000) 0.601 13.490 ( 3.062 5.304 0.000) 6.124 13.740 ( -0.020 -0.035 0.000) 0.041 13.747 ( 0.516 0.894 0.000) 1.032 13.892 ( -1.979 -3.428 0.000) 3.958 13.949 ( 2.228 3.859 0.000) 4.456 14.554 ( 0.224 0.388 0.000) 0.448 14.614 ( -0.792 -1.371 0.000) 1.584 14.636 ( -3.017 -5.225 0.000) 6.033 14.775 ( -1.917 -3.321 0.000) 3.835 14.970 ( -2.238 -3.876 0.000) 4.475 15.059 ( 0.250 0.432 0.000) 0.499 15.154 ( 0.402 0.696 0.000) 0.803 15.216 ( -0.097 -0.168 0.000) 0.194 15.253 ( -0.588 -1.018 0.000) 1.176 15.295 ( 0.333 0.576 0.000) 0.665 15.364 ( -0.873 -1.512 0.000) 1.746 15.459 ( -0.676 -1.170 0.000) 1.352 15.528 ( 0.617 1.068 0.000) 1.234 15.632 ( 0.218 0.377 0.000) 0.435 15.674 ( -1.123 -1.945 0.000) 2.246 15.959 ( 1.221 2.116 0.000) 2.443 16.017 ( 2.157 3.736 0.000) 4.314 16.140 ( 1.262 2.186 0.000) 2.524 16.574 ( -0.226 -0.392 0.000) 0.453 16.623 ( -0.681 -1.180 0.000) 1.363 16.680 ( 0.277 0.480 0.000) 0.554 17.279 ( 0.019 0.034 0.000) 0.039 17.309 ( -0.633 -1.097 0.000) 1.267 17.462 ( -0.648 -1.122 0.000) 1.296 17.622 ( 0.611 1.059 0.000) 1.223 17.635 ( 0.709 1.229 0.000) 1.419 17.976 ( 0.466 0.807 0.000) 0.931 ======================= Grid point 9 (6/34) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 11.055 11.631 -0.976) 16.076 1.002 ( -1.876 2.910 -0.007) 3.462 1.088 ( 1.422 5.493 0.697) 5.716 1.211 ( 1.816 -9.532 -0.472) 9.715 1.417 ( -16.895 -5.736 0.539) 17.850 1.637 ( 2.554 -8.126 -1.212) 8.604 1.663 ( 1.942 -3.139 0.286) 3.702 1.709 ( 2.299 -4.566 0.863) 5.185 1.802 ( -0.886 -4.459 0.221) 4.551 1.863 ( 10.863 10.560 0.283) 15.153 1.930 ( -0.639 -0.121 -1.895) 2.003 1.938 ( -0.194 -1.222 1.300) 1.795 2.014 ( 1.762 7.495 2.791) 8.190 2.114 ( -3.028 3.053 -1.214) 4.467 2.155 ( -2.561 -0.155 -0.806) 2.690 2.199 ( -1.718 0.946 -2.238) 2.975 2.226 ( 0.878 0.371 0.876) 1.294 2.277 ( -0.858 1.138 -0.395) 1.479 2.329 ( 0.338 0.129 1.253) 1.304 2.388 ( 1.495 1.894 -0.386) 2.443 2.418 ( -0.816 1.580 -0.815) 1.956 2.439 ( -0.274 -2.126 -0.440) 2.189 2.487 ( -5.179 -2.778 0.901) 5.945 2.550 ( -0.557 0.488 -0.581) 0.941 2.583 ( -5.123 0.816 0.246) 5.194 2.679 ( -1.048 0.029 -0.261) 1.080 2.698 ( 2.593 -1.069 1.120) 3.020 2.792 ( -5.352 -2.486 1.085) 6.000 2.840 ( 0.769 -1.095 -2.759) 3.067 2.881 ( 4.373 -4.863 2.467) 6.990 2.961 ( 1.805 -4.293 -0.425) 4.677 3.025 ( -2.031 -0.345 0.952) 2.269 3.070 ( 0.086 -2.338 -0.854) 2.490 3.118 ( -2.241 -1.005 -0.901) 2.616 3.184 ( 0.235 -0.517 -0.883) 1.050 3.264 ( 2.037 -2.302 0.967) 3.223 3.397 ( 4.163 3.055 -1.768) 5.457 3.405 ( 1.402 3.529 2.139) 4.358 3.489 ( -0.273 -0.574 0.236) 0.678 3.537 ( -0.534 5.597 0.120) 5.624 3.557 ( 0.546 2.492 0.896) 2.704 3.635 ( -2.452 -1.607 -1.798) 3.439 3.662 ( 4.281 -2.428 0.862) 4.996 3.743 ( -3.403 -0.716 -0.379) 3.498 3.797 ( 1.418 -3.877 0.120) 4.130 3.830 ( 2.408 -2.446 -2.232) 4.095 3.867 ( -1.636 -1.541 3.380) 4.059 3.933 ( 1.727 -2.610 -1.085) 3.312 4.021 ( -0.229 1.281 0.147) 1.310 4.045 ( 0.459 1.566 -1.360) 2.124 4.081 ( -1.942 -0.665 1.060) 2.310 4.196 ( -0.699 7.690 -0.119) 7.723 4.232 ( -0.502 5.507 -1.608) 5.759 4.244 ( 1.115 8.514 0.889) 8.632 4.360 ( -3.100 1.478 0.868) 3.542 4.582 ( 7.142 -1.303 -0.876) 7.313 4.726 ( -4.728 -7.531 0.924) 8.940 4.875 ( 8.447 11.310 0.127) 14.117 5.078 ( -0.312 0.036 -0.373) 0.488 5.198 ( -0.225 -0.018 -0.056) 0.232 5.246 ( 0.179 0.060 0.217) 0.288 5.338 ( -8.010 -7.499 -0.398) 10.980 5.452 ( 0.808 -1.944 0.347) 2.134 6.500 ( 0.728 1.174 0.008) 1.381 6.546 ( 2.098 2.824 0.341) 3.535 6.564 ( 0.136 0.618 0.182) 0.658 6.630 ( -0.335 -4.297 -0.590) 4.350 6.780 ( -2.816 -4.534 -0.124) 5.339 6.812 ( -1.060 -1.249 0.114) 1.643 7.162 ( 1.847 5.635 0.236) 5.935 7.219 ( -1.989 -0.222 0.090) 2.003 7.447 ( -0.105 -5.853 -0.717) 5.898 7.487 ( -0.867 -4.380 0.082) 4.466 7.884 ( 1.103 1.886 1.259) 2.522 7.911 ( 1.921 -0.618 -0.454) 2.068 8.026 ( 0.692 9.422 -0.529) 9.462 8.153 ( 0.490 4.739 0.388) 4.780 8.279 ( 0.937 0.427 1.096) 1.503 8.297 ( 0.968 -0.822 -2.075) 2.433 8.425 ( -2.025 -6.064 0.716) 6.433 8.689 ( 1.583 4.468 0.478) 4.765 8.801 ( -4.684 -0.117 -0.998) 4.790 8.892 ( 1.816 -3.807 1.772) 4.575 8.957 ( -0.026 -2.300 -0.760) 2.423 9.067 ( -1.364 1.643 0.504) 2.194 9.102 ( 1.462 -0.788 -0.442) 1.719 9.118 ( -0.200 -1.092 -0.268) 1.142 9.169 ( -0.963 1.960 -0.505) 2.241 9.268 ( 0.279 -1.228 0.143) 1.267 9.399 ( -0.039 -0.090 -0.156) 0.184 9.457 ( 1.144 1.625 0.214) 1.998 9.708 ( 0.006 -0.583 0.026) 0.583 9.751 ( -0.637 1.123 0.103) 1.295 9.821 ( 0.761 -2.256 -0.095) 2.383 9.868 ( 0.432 2.006 -0.213) 2.063 9.914 ( -0.077 1.717 -0.271) 1.740 9.946 ( -0.670 -1.032 -0.019) 1.231 10.017 ( 0.946 1.085 0.449) 1.508 10.062 ( -0.667 -1.044 -0.093) 1.242 10.738 ( 0.038 0.114 0.058) 0.134 10.760 ( -0.734 -0.970 0.059) 1.218 11.185 ( 0.687 0.393 0.039) 0.792 11.219 ( 2.518 1.689 0.153) 3.035 11.294 ( -2.272 -1.453 -0.029) 2.697 11.323 ( -0.951 -1.348 -0.161) 1.658 11.661 ( 0.296 0.384 0.020) 0.485 12.349 ( 0.013 0.836 -0.026) 0.837 12.370 ( 0.384 -0.006 0.028) 0.385 12.728 ( -0.205 0.096 -0.167) 0.282 12.745 ( 0.224 0.217 0.198) 0.369 12.771 ( -0.200 -0.947 0.002) 0.967 12.831 ( 0.050 0.419 -0.036) 0.424 13.597 ( 2.846 4.798 -0.131) 5.580 13.731 ( -0.850 -0.546 0.501) 1.128 13.764 ( 0.634 0.433 -0.237) 0.803 13.818 ( -1.950 -3.362 0.015) 3.887 14.016 ( 1.755 1.787 -0.074) 2.506 14.512 ( -3.070 -0.242 -0.321) 3.096 14.594 ( 0.556 -2.377 0.222) 2.452 14.625 ( 2.326 1.930 -0.084) 3.024 14.699 ( -3.713 -2.312 0.290) 4.383 14.912 ( 1.044 -5.071 -0.142) 5.179 15.087 ( 0.963 2.828 -0.411) 3.016 15.145 ( -2.915 0.914 1.874) 3.584 15.187 ( -1.502 -0.279 -1.727) 2.306 15.248 ( 2.041 -2.486 -0.008) 3.217 15.292 ( -0.831 0.154 -0.229) 0.876 15.354 ( -0.569 1.237 -0.623) 1.497 15.439 ( 0.543 -2.205 0.979) 2.473 15.558 ( 1.874 -0.579 0.012) 1.962 15.630 ( -1.429 0.162 0.021) 1.439 15.648 ( 0.141 -0.187 -0.186) 0.299 15.995 ( 0.095 2.202 0.261) 2.219 16.084 ( 1.424 2.759 0.165) 3.109 16.159 ( 0.106 -0.256 -0.055) 0.282 16.568 ( -0.216 0.130 -0.036) 0.255 16.603 ( 0.033 -1.428 -0.130) 1.435 16.688 ( 0.044 0.377 0.012) 0.380 17.281 ( -0.189 0.325 -0.752) 0.841 17.294 ( 0.034 -0.709 0.940) 1.178 17.441 ( -0.394 -0.885 -0.202) 0.990 17.638 ( -0.065 1.075 0.100) 1.082 17.655 ( 0.592 0.341 -0.064) 0.686 17.989 ( 0.204 0.468 0.001) 0.511 ======================= Grid point 15 (7/34) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 0.000 0.000) 0.000 0.985 ( -4.028 -6.977 0.000) 8.056 0.985 ( 4.028 6.977 0.000) 8.056 1.321 ( -0.000 -0.000 0.000) 0.000 1.378 ( -4.675 -8.098 0.000) 9.351 1.378 ( 4.675 8.098 0.000) 9.351 1.655 ( -0.109 -0.188 0.000) 0.218 1.655 ( 0.109 0.188 0.000) 0.218 1.752 ( -0.000 -0.000 0.000) 0.000 1.913 ( -0.058 -0.101 0.000) 0.116 1.913 ( 0.058 0.101 0.000) 0.116 2.000 ( -0.000 -0.000 0.000) 0.000 2.138 ( -0.407 -0.705 0.000) 0.814 2.138 ( 0.407 0.705 0.000) 0.814 2.165 ( -0.000 -0.000 0.000) 0.000 2.231 ( -0.000 -0.000 0.000) 0.000 2.276 ( -2.221 -3.846 0.000) 4.441 2.276 ( 2.221 3.846 0.000) 4.441 2.348 ( -1.771 -3.068 0.000) 3.543 2.348 ( 1.771 3.068 0.000) 3.543 2.443 ( -0.181 -0.313 0.000) 0.362 2.443 ( 0.181 0.313 0.000) 0.362 2.450 ( -0.000 -0.000 0.000) 0.000 2.523 ( -0.000 -0.000 0.000) 0.000 2.622 ( -0.000 -0.000 0.000) 0.000 2.660 ( -0.001 -0.001 0.000) 0.001 2.660 ( 0.001 0.001 0.000) 0.001 2.809 ( -0.000 -0.000 0.000) 0.000 2.824 ( -2.259 -3.912 0.000) 4.517 2.824 ( 2.259 3.912 0.000) 4.517 2.854 ( 0.000 0.000 0.000) 0.000 3.035 ( -0.180 -0.311 0.000) 0.359 3.035 ( 0.180 0.311 0.000) 0.359 3.113 ( -0.000 -0.000 0.000) 0.000 3.213 ( -0.562 -0.973 0.000) 1.124 3.213 ( 0.562 0.973 0.000) 1.124 3.420 ( -0.030 -0.053 0.000) 0.061 3.420 ( 0.030 0.053 0.000) 0.061 3.497 ( -0.000 -0.000 0.000) 0.000 3.589 ( -0.000 -0.000 0.000) 0.000 3.625 ( -0.008 -0.014 0.000) 0.016 3.625 ( 0.008 0.014 0.000) 0.016 3.714 ( -0.000 -0.000 0.000) 0.000 3.716 ( -1.941 -3.362 0.000) 3.882 3.716 ( 1.941 3.362 0.000) 3.882 3.748 ( -0.000 -0.000 0.000) 0.000 3.883 ( -1.028 -1.781 0.000) 2.057 3.883 ( 1.028 1.781 0.000) 2.057 4.050 ( -0.732 -1.268 0.000) 1.464 4.050 ( 0.732 1.268 0.000) 1.464 4.061 ( -0.000 -0.000 0.000) 0.000 4.299 ( -0.726 -1.257 0.000) 1.451 4.299 ( 0.726 1.257 0.000) 1.451 4.309 ( 0.000 0.000 0.000) 0.000 4.483 ( -0.000 -0.000 0.000) 0.000 4.556 ( -1.647 -2.853 0.000) 3.295 4.556 ( 1.647 2.853 0.000) 3.295 5.077 ( -0.000 -0.000 0.000) 0.000 5.104 ( -5.375 -9.309 0.000) 10.750 5.104 ( 5.375 9.309 0.000) 10.750 5.248 ( -0.183 -0.316 0.000) 0.365 5.248 ( 0.183 0.316 0.000) 0.365 5.433 ( -0.000 -0.000 0.000) 0.000 6.526 ( -0.746 -1.292 0.000) 1.492 6.526 ( 0.746 1.292 0.000) 1.492 6.579 ( -0.000 -0.000 0.000) 0.000 6.668 ( -3.153 -5.462 0.000) 6.307 6.668 ( 3.153 5.462 0.000) 6.307 6.806 ( -0.000 -0.000 0.000) 0.000 7.201 ( -0.000 -0.000 0.000) 0.000 7.311 ( -3.875 -6.712 0.000) 7.751 7.311 ( 3.875 6.712 0.000) 7.751 7.440 ( -0.000 -0.000 0.000) 0.000 7.903 ( -0.028 -0.049 0.000) 0.057 7.903 ( 0.028 0.049 0.000) 0.057 8.207 ( -0.000 -0.000 0.000) 0.000 8.209 ( -3.730 -6.461 0.000) 7.460 8.209 ( 3.730 6.461 0.000) 7.460 8.320 ( -0.652 -1.130 0.000) 1.304 8.320 ( 0.652 1.130 0.000) 1.304 8.764 ( 0.000 0.000 0.000) 0.000 8.813 ( -0.321 -0.556 0.000) 0.642 8.813 ( 0.321 0.556 0.000) 0.642 8.931 ( -0.000 -0.000 0.000) 0.000 9.079 ( -0.000 -0.000 0.000) 0.000 9.102 ( -0.079 -0.137 0.000) 0.158 9.102 ( 0.079 0.137 0.000) 0.158 9.223 ( -1.461 -2.531 0.000) 2.923 9.223 ( 1.461 2.531 0.000) 2.923 9.398 ( -0.000 -0.000 0.000) 0.000 9.475 ( -0.000 -0.000 0.000) 0.000 9.702 ( -0.000 -0.000 0.000) 0.000 9.780 ( -0.952 -1.648 0.000) 1.903 9.780 ( 0.952 1.648 0.000) 1.903 9.912 ( -0.790 -1.368 0.000) 1.580 9.912 ( 0.790 1.368 0.000) 1.580 9.933 ( -0.000 -0.000 0.000) 0.000 10.040 ( -0.475 -0.823 0.000) 0.950 10.040 ( 0.475 0.823 0.000) 0.950 10.745 ( -0.091 -0.158 0.000) 0.182 10.745 ( 0.091 0.158 0.000) 0.182 11.187 ( -0.000 -0.000 0.000) 0.000 11.234 ( 0.000 0.000 0.000) 0.000 11.296 ( -0.646 -1.119 0.000) 1.292 11.296 ( 0.646 1.119 0.000) 1.292 11.664 ( -0.000 -0.000 0.000) 0.000 12.364 ( -0.239 -0.413 0.000) 0.477 12.364 ( 0.239 0.413 0.000) 0.477 12.729 ( -0.000 -0.000 0.000) 0.000 12.754 ( -0.347 -0.601 0.000) 0.694 12.754 ( 0.347 0.601 0.000) 0.694 12.836 ( -0.000 -0.000 0.000) 0.000 13.688 ( -2.118 -3.669 0.000) 4.237 13.688 ( 2.118 3.669 0.000) 4.237 13.774 ( -0.355 -0.614 0.000) 0.709 13.774 ( 0.355 0.614 0.000) 0.709 14.032 ( -0.000 -0.000 0.000) 0.000 14.540 ( -1.349 -2.336 0.000) 2.698 14.540 ( 1.349 2.336 0.000) 2.698 14.664 ( -0.710 -1.230 0.000) 1.421 14.664 ( 0.710 1.230 0.000) 1.421 14.848 ( -0.000 -0.000 0.000) 0.000 15.139 ( -0.000 -0.000 0.000) 0.000 15.158 ( -0.000 -0.000 0.000) 0.000 15.192 ( -0.877 -1.519 0.000) 1.754 15.192 ( 0.877 1.519 0.000) 1.754 15.292 ( -0.000 -0.000 0.000) 0.000 15.391 ( -1.217 -2.109 0.000) 2.435 15.391 ( 1.217 2.109 0.000) 2.435 15.555 ( -0.000 -0.000 0.000) 0.000 15.639 ( -0.077 -0.133 0.000) 0.153 15.639 ( 0.077 0.133 0.000) 0.153 16.019 ( -0.000 -0.000 0.000) 0.000 16.135 ( -0.614 -1.063 0.000) 1.228 16.135 ( 0.614 1.063 0.000) 1.228 16.578 ( -0.378 -0.655 0.000) 0.756 16.578 ( 0.378 0.655 0.000) 0.756 16.692 ( -0.000 -0.000 0.000) 0.000 17.286 ( -0.009 -0.015 0.000) 0.017 17.286 ( 0.009 0.015 0.000) 0.017 17.431 ( -0.000 -0.000 0.000) 0.000 17.654 ( -0.140 -0.242 0.000) 0.279 17.654 ( 0.140 0.242 0.000) 0.279 17.994 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (8/34) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.000 0.000 19.381) 19.381 0.369 ( 0.000 0.000 18.975) 18.975 0.896 ( 0.000 0.000 45.217) 45.217 1.699 ( 0.000 0.000 -7.410) 7.410 1.703 ( 0.000 0.000 -9.269) 9.269 1.746 ( 0.000 0.000 22.945) 22.945 1.814 ( 0.000 0.000 -5.984) 5.984 1.868 ( 0.000 0.000 -8.687) 8.687 1.868 ( -0.000 -0.000 24.003) 24.003 1.995 ( 0.000 0.000 -3.659) 3.659 2.038 ( 0.000 0.000 -1.317) 1.317 2.104 ( 0.000 0.000 -4.083) 4.083 2.130 ( 0.000 0.000 0.442) 0.442 2.134 ( 0.000 0.000 -4.133) 4.133 2.165 ( 0.000 0.000 -0.739) 0.739 2.177 ( -0.000 0.000 0.784) 0.784 2.208 ( 0.000 0.000 -1.594) 1.594 2.211 ( 0.000 0.000 5.113) 5.113 2.275 ( 0.000 0.000 1.014) 1.014 2.416 ( 0.000 0.000 0.113) 0.113 2.450 ( 0.000 0.000 1.458) 1.458 2.476 ( 0.000 0.000 0.928) 0.928 2.520 ( 0.000 0.000 -3.102) 3.102 2.590 ( 0.000 0.000 3.522) 3.522 2.604 ( 0.000 0.000 -1.543) 1.543 2.711 ( 0.000 0.000 -1.845) 1.845 2.746 ( 0.000 0.000 -1.376) 1.376 2.807 ( 0.000 0.000 -1.549) 1.549 2.992 ( 0.000 0.000 -2.401) 2.401 2.997 ( 0.000 0.000 -1.534) 1.534 3.029 ( 0.000 0.000 11.161) 11.161 3.064 ( 0.000 0.000 11.888) 11.888 3.129 ( 0.000 0.000 0.916) 0.916 3.164 ( 0.000 0.000 -0.871) 0.871 3.168 ( 0.000 0.000 -0.957) 0.957 3.382 ( 0.000 0.000 7.493) 7.493 3.426 ( 0.000 0.000 4.019) 4.019 3.439 ( 0.000 0.000 2.941) 2.941 3.469 ( 0.000 0.000 2.112) 2.112 3.470 ( 0.000 0.000 7.322) 7.322 3.477 ( 0.000 0.000 1.056) 1.056 3.596 ( 0.000 0.000 0.040) 0.040 3.626 ( 0.000 0.000 1.363) 1.363 3.715 ( 0.000 0.000 -1.772) 1.772 3.744 ( 0.000 0.000 -0.788) 0.788 3.787 ( 0.000 0.000 -2.879) 2.879 3.813 ( 0.000 0.000 0.380) 0.380 3.875 ( 0.000 0.000 -2.440) 2.440 3.946 ( 0.000 0.000 0.238) 0.238 3.978 ( 0.000 0.000 -0.500) 0.500 4.051 ( 0.000 0.000 -1.522) 1.522 4.089 ( 0.000 0.000 3.239) 3.239 4.149 ( 0.000 0.000 -5.026) 5.026 4.177 ( 0.000 0.000 3.756) 3.756 4.226 ( 0.000 0.000 2.082) 2.082 4.286 ( 0.000 0.000 0.941) 0.941 4.288 ( 0.000 0.000 4.090) 4.090 4.409 ( 0.000 0.000 -9.523) 9.523 4.936 ( 0.000 0.000 -18.599) 18.599 4.967 ( 0.000 0.000 -16.960) 16.960 5.202 ( 0.000 0.000 -29.532) 29.532 5.399 ( 0.000 0.000 -5.697) 5.697 5.776 ( 0.000 0.000 -2.199) 2.199 6.371 ( 0.000 0.000 1.998) 1.998 6.688 ( 0.000 0.000 12.815) 12.815 6.749 ( 0.000 0.000 10.044) 10.044 6.754 ( 0.000 0.000 -5.324) 5.324 6.764 ( 0.000 0.000 -5.070) 5.070 6.956 ( 0.000 0.000 10.448) 10.448 7.155 ( 0.000 0.000 -0.312) 0.312 7.331 ( 0.000 0.000 -0.011) 0.011 7.351 ( 0.000 0.000 -15.692) 15.692 7.352 ( 0.000 0.000 -15.228) 15.228 7.588 ( 0.000 0.000 -11.374) 11.374 7.588 ( 0.000 0.000 -10.047) 10.047 7.931 ( 0.000 0.000 8.285) 8.285 7.964 ( 0.000 0.000 7.634) 7.634 8.280 ( 0.000 0.000 5.772) 5.772 8.356 ( 0.000 0.000 8.653) 8.653 8.536 ( 0.000 0.000 0.623) 0.623 8.589 ( 0.000 0.000 4.175) 4.175 8.849 ( 0.000 0.000 -1.559) 1.559 8.968 ( 0.000 0.000 -0.990) 0.990 9.070 ( 0.000 0.000 1.538) 1.538 9.095 ( 0.000 0.000 4.763) 4.763 9.124 ( 0.000 0.000 -1.333) 1.333 9.139 ( 0.000 0.000 1.707) 1.707 9.173 ( 0.000 0.000 2.094) 2.094 9.289 ( 0.000 0.000 -1.278) 1.278 9.375 ( 0.000 0.000 1.043) 1.043 9.611 ( 0.000 0.000 10.254) 10.254 9.755 ( 0.000 0.000 1.057) 1.057 9.766 ( 0.000 0.000 1.596) 1.596 9.855 ( 0.000 0.000 1.871) 1.871 9.858 ( 0.000 0.000 1.226) 1.226 9.919 ( 0.000 0.000 3.652) 3.652 9.958 ( 0.000 0.000 0.216) 0.216 10.194 ( 0.000 0.000 9.401) 9.401 10.731 ( 0.000 0.000 -1.266) 1.266 10.732 ( 0.000 0.000 -1.165) 1.165 10.770 ( 0.000 0.000 -1.559) 1.559 11.107 ( 0.000 0.000 0.313) 0.313 11.117 ( 0.000 0.000 0.928) 0.928 11.341 ( 0.000 0.000 -3.868) 3.868 11.357 ( 0.000 0.000 -3.123) 3.123 11.523 ( 0.000 -0.000 -7.732) 7.732 12.240 ( 0.000 -0.000 -7.388) 7.388 12.280 ( 0.000 0.000 -7.552) 7.552 12.733 ( 0.000 0.000 0.651) 0.651 12.776 ( 0.000 0.000 1.789) 1.789 12.796 ( 0.000 0.000 0.597) 0.597 12.840 ( 0.000 0.000 1.784) 1.784 13.680 ( 0.000 0.000 -1.959) 1.959 13.723 ( 0.000 0.000 0.856) 0.856 13.756 ( 0.000 0.000 2.005) 2.005 14.006 ( 0.000 0.000 4.305) 4.305 14.540 ( 0.000 0.000 1.352) 1.352 14.581 ( 0.000 0.000 3.894) 3.894 14.589 ( 0.000 0.000 -4.516) 4.516 14.828 ( 0.000 0.000 -2.578) 2.578 14.850 ( 0.000 0.000 -0.489) 0.489 14.851 ( 0.000 0.000 3.172) 3.172 15.068 ( 0.000 0.000 3.793) 3.793 15.168 ( 0.000 0.000 2.918) 2.918 15.187 ( 0.000 0.000 3.321) 3.321 15.237 ( 0.000 0.000 1.230) 1.230 15.249 ( 0.000 0.000 0.013) 0.013 15.249 ( 0.000 0.000 1.185) 1.185 15.440 ( 0.000 0.000 -0.459) 0.459 15.668 ( 0.000 0.000 2.406) 2.406 15.678 ( 0.000 0.000 2.549) 2.549 15.869 ( 0.000 0.000 -5.131) 5.131 15.871 ( 0.000 0.000 -5.252) 5.252 16.021 ( 0.000 0.000 4.236) 4.236 16.427 ( 0.000 0.000 -0.842) 0.842 16.571 ( 0.000 0.000 -0.624) 0.624 16.598 ( 0.000 0.000 0.266) 0.266 16.656 ( 0.000 0.000 -0.737) 0.737 16.671 ( 0.000 0.000 -0.275) 0.275 17.270 ( 0.000 0.000 -1.587) 1.587 17.506 ( 0.000 0.000 -0.740) 0.740 17.578 ( 0.000 0.000 -2.055) 2.055 17.583 ( 0.000 0.000 -1.888) 1.888 17.950 ( 0.000 0.000 -0.575) 0.575 ======================= Grid point 44 (9/34) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 12.292 7.097 12.835) 19.136 0.559 ( 11.652 6.727 14.081) 19.476 1.109 ( 18.738 10.819 33.387) 39.786 1.609 ( -8.358 -4.825 15.584) 18.330 1.638 ( -3.917 -2.262 -8.922) 10.003 1.727 ( -3.894 -2.248 4.068) 6.063 1.770 ( -2.968 -1.714 5.764) 6.706 1.800 ( -2.509 -1.449 1.483) 3.255 1.852 ( -1.800 -1.039 -5.440) 5.824 1.940 ( -4.887 -2.821 -1.885) 5.949 1.982 ( -6.386 -3.687 -4.706) 8.747 2.057 ( -2.502 -1.445 1.021) 3.064 2.089 ( -3.072 -1.774 -0.397) 3.570 2.139 ( -3.638 -2.100 1.260) 4.385 2.156 ( -0.027 -0.016 -0.761) 0.762 2.204 ( 2.562 1.479 -0.631) 3.025 2.207 ( 1.624 0.937 0.379) 1.913 2.272 ( 4.008 2.314 1.485) 4.860 2.304 ( -2.868 -1.656 1.200) 3.522 2.332 ( -0.634 -0.366 3.848) 3.917 2.456 ( -0.365 -0.211 -0.377) 0.565 2.481 ( 1.622 0.936 0.424) 1.920 2.509 ( -0.129 -0.075 5.656) 5.658 2.594 ( -0.514 -0.297 1.094) 1.245 2.605 ( 1.339 0.773 -1.210) 1.963 2.746 ( -0.365 -0.211 8.154) 8.164 2.796 ( -1.962 -1.133 6.802) 7.169 2.815 ( 2.802 1.618 -0.426) 3.263 2.888 ( 0.387 0.224 -1.041) 1.133 2.989 ( 1.062 0.613 -2.876) 3.127 3.007 ( 0.906 0.523 5.153) 5.258 3.069 ( -0.723 -0.418 -2.245) 2.395 3.122 ( -2.704 -1.561 1.614) 3.515 3.152 ( -2.519 -1.454 0.144) 2.912 3.176 ( 2.090 1.207 3.503) 4.254 3.306 ( -7.472 -4.314 1.762) 8.805 3.367 ( -4.462 -2.576 1.502) 5.367 3.405 ( 2.173 1.254 4.041) 4.757 3.443 ( -1.228 -0.709 3.864) 4.116 3.471 ( 1.735 1.002 5.663) 6.007 3.559 ( 4.089 2.361 2.277) 5.242 3.669 ( -1.329 -0.768 0.162) 1.544 3.701 ( 2.258 1.303 -1.027) 2.802 3.729 ( 1.916 1.106 -0.729) 2.329 3.761 ( 3.372 1.947 -0.967) 4.012 3.819 ( 0.363 0.210 -1.540) 1.596 3.883 ( 2.086 1.204 -5.491) 5.996 3.899 ( 2.003 1.156 0.394) 2.346 3.943 ( -0.249 -0.144 -1.080) 1.118 3.970 ( 0.051 0.030 -1.347) 1.348 4.056 ( -2.032 -1.173 0.676) 2.441 4.162 ( 1.639 0.946 2.843) 3.415 4.176 ( 1.167 0.674 -2.006) 2.417 4.217 ( 2.202 1.272 -0.356) 2.568 4.286 ( -0.375 -0.216 3.235) 3.263 4.328 ( 14.031 8.101 -17.463) 23.821 4.407 ( 9.316 5.379 0.388) 10.765 4.429 ( 2.099 1.212 -8.519) 8.857 4.946 ( 0.773 0.446 -18.205) 18.227 4.973 ( 0.554 0.320 -17.800) 17.811 5.160 ( -3.104 -1.792 -23.180) 23.455 5.395 ( -0.483 -0.279 -4.576) 4.610 5.706 ( -6.280 -3.626 -1.452) 7.396 6.398 ( 2.510 1.449 1.453) 3.242 6.646 ( -1.413 -0.816 12.848) 12.951 6.711 ( -3.427 -1.978 -4.705) 6.148 6.729 ( -1.362 -0.787 7.886) 8.041 6.853 ( 4.379 2.528 -4.469) 6.748 6.920 ( -2.369 -1.368 8.098) 8.547 7.091 ( -4.568 -2.638 0.542) 5.303 7.288 ( -2.726 -1.574 -2.013) 3.736 7.362 ( 0.006 0.003 -15.291) 15.291 7.386 ( 1.528 0.882 -13.299) 13.415 7.607 ( 2.045 1.181 -10.805) 11.060 7.665 ( 4.337 2.504 -15.320) 16.118 7.957 ( 1.977 1.141 8.154) 8.468 8.022 ( 4.911 2.835 5.167) 7.671 8.306 ( 2.064 1.192 5.987) 6.444 8.369 ( 0.597 0.345 7.836) 7.866 8.540 ( 0.141 0.081 -0.364) 0.398 8.603 ( 1.369 0.791 3.496) 3.837 8.834 ( -1.336 -0.772 -1.620) 2.237 8.944 ( -2.256 -1.303 -1.771) 3.150 9.052 ( -1.081 -0.624 2.948) 3.201 9.080 ( -1.765 -1.019 -0.188) 2.046 9.098 ( 0.542 0.313 2.100) 2.192 9.172 ( 2.093 1.209 2.953) 3.816 9.214 ( 1.703 0.983 3.057) 3.635 9.263 ( -2.357 -1.361 -1.295) 3.014 9.367 ( -0.113 -0.066 -0.038) 0.136 9.600 ( -0.826 -0.477 11.855) 11.893 9.750 ( -0.472 -0.273 1.553) 1.646 9.776 ( 0.952 0.550 2.348) 2.593 9.858 ( 0.427 0.246 1.623) 1.696 9.872 ( 0.881 0.509 1.736) 2.013 9.910 ( -0.795 -0.459 3.213) 3.342 9.966 ( 0.483 0.279 0.414) 0.695 10.189 ( -0.426 -0.246 9.680) 9.693 10.399 ( -15.513 -8.956 18.671) 25.874 10.729 ( -0.321 -0.185 -1.324) 1.375 10.813 ( -0.521 -0.301 -1.159) 1.306 11.127 ( 1.604 0.926 0.143) 1.857 11.139 ( 1.679 0.969 0.434) 1.987 11.332 ( -0.941 -0.543 -3.767) 3.921 11.350 ( -1.434 -0.828 -4.881) 5.155 11.546 ( 1.543 0.891 -7.692) 7.896 12.248 ( 0.636 0.367 -7.350) 7.387 12.283 ( 0.354 0.204 -7.249) 7.261 12.735 ( 0.130 0.075 0.897) 0.910 12.774 ( -0.096 -0.056 2.275) 2.277 12.799 ( 0.233 0.135 0.318) 0.417 12.843 ( 0.030 0.017 1.871) 1.872 13.640 ( -2.657 -1.534 5.299) 6.123 13.749 ( 1.518 0.877 1.187) 2.117 13.766 ( 0.894 0.516 3.031) 3.202 13.957 ( -5.236 -3.023 5.941) 8.477 14.111 ( -9.531 -5.503 16.214) 19.596 14.566 ( -0.095 -0.055 1.763) 1.766 14.611 ( -0.844 -0.487 -1.772) 2.022 14.723 ( -6.914 -3.992 -1.670) 8.156 14.814 ( -2.220 -1.281 -1.464) 2.952 15.010 ( -4.402 -2.541 0.393) 5.098 15.048 ( 3.944 2.277 -2.703) 5.296 15.145 ( -0.542 -0.313 1.030) 1.205 15.190 ( -1.344 -0.776 -0.295) 1.579 15.260 ( 0.620 0.358 0.903) 1.152 15.280 ( 2.183 1.260 0.845) 2.659 15.309 ( 2.738 1.581 1.016) 3.321 15.474 ( 2.700 1.559 0.166) 3.122 15.647 ( -1.658 -0.957 1.381) 2.360 15.651 ( -1.540 -0.889 2.620) 3.166 15.768 ( -8.660 -5.000 4.032) 10.782 15.927 ( 3.755 2.168 -3.023) 5.286 15.956 ( 1.029 0.594 0.027) 1.189 16.184 ( -1.266 -0.731 8.190) 8.320 16.577 ( -0.475 -0.274 -0.134) 0.565 16.629 ( -0.399 -0.230 -0.423) 0.625 16.677 ( 0.650 0.376 0.183) 0.773 17.088 ( 13.875 8.011 -15.039) 21.974 17.269 ( 0.058 0.033 -1.900) 1.901 17.459 ( -3.430 -1.980 -0.966) 4.076 17.587 ( 0.677 0.391 -2.027) 2.172 17.596 ( 1.099 0.635 -1.822) 2.220 17.958 ( 0.730 0.421 -0.501) 0.981 ======================= Grid point 45 (10/34) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 12.387 7.152 15.196) 20.868 0.856 ( 15.415 8.900 6.737) 19.032 1.386 ( -9.915 -5.724 15.383) 19.176 1.521 ( -2.240 -1.293 3.568) 4.407 1.549 ( -5.607 -3.237 7.881) 10.200 1.617 ( 4.979 2.875 8.880) 10.579 1.676 ( 3.470 2.003 8.613) 9.499 1.751 ( -3.285 -1.897 -2.487) 4.536 1.811 ( -3.201 -1.848 -1.418) 3.958 1.862 ( 2.250 1.299 -8.553) 8.939 1.915 ( -2.660 -1.536 -4.430) 5.391 1.946 ( -4.440 -2.563 -0.674) 5.171 2.028 ( -1.708 -0.986 0.598) 2.061 2.049 ( -3.439 -1.986 4.167) 5.756 2.115 ( -4.689 -2.707 -0.882) 5.486 2.142 ( -1.582 -0.913 -1.073) 2.118 2.266 ( 0.361 0.209 -0.261) 0.492 2.307 ( 4.752 2.744 5.814) 7.995 2.357 ( 3.739 2.159 2.298) 4.891 2.406 ( 0.192 0.111 1.359) 1.377 2.433 ( -0.053 -0.031 3.445) 3.446 2.484 ( 0.288 0.166 7.557) 7.564 2.558 ( -2.672 -1.543 2.364) 3.887 2.587 ( 2.209 1.275 1.815) 3.130 2.613 ( 1.093 0.631 1.288) 1.803 2.685 ( -2.352 -1.358 8.877) 9.283 2.784 ( -1.165 -0.673 4.962) 5.141 2.835 ( -1.254 -0.724 -0.867) 1.688 2.895 ( -6.552 -3.783 2.867) 8.091 2.933 ( 0.871 0.503 -3.010) 3.174 2.999 ( -4.449 -2.568 -3.393) 6.157 3.043 ( 1.276 0.737 2.845) 3.204 3.091 ( -2.374 -1.371 -0.150) 2.746 3.115 ( 0.250 0.144 1.875) 1.897 3.186 ( -1.777 -1.026 1.013) 2.288 3.243 ( 4.148 2.395 -3.782) 6.103 3.331 ( 0.535 0.309 -0.937) 1.123 3.405 ( 0.198 0.115 3.929) 3.935 3.483 ( 2.119 1.223 -1.322) 2.780 3.536 ( 3.666 2.117 6.202) 7.509 3.598 ( -3.554 -2.052 1.617) 4.411 3.629 ( 0.560 0.324 -0.552) 0.851 3.699 ( -0.110 -0.064 -1.833) 1.837 3.754 ( -0.731 -0.422 2.003) 2.174 3.796 ( 0.537 0.310 -1.646) 1.759 3.849 ( 0.760 0.439 -0.977) 1.313 3.923 ( 1.684 0.972 -3.763) 4.236 3.942 ( 2.163 1.249 2.726) 3.697 3.962 ( 1.965 1.134 1.227) 2.579 4.011 ( 2.159 1.246 -1.783) 3.065 4.022 ( 0.573 0.331 -1.200) 1.371 4.150 ( -1.562 -0.902 2.757) 3.295 4.183 ( -0.092 -0.053 5.409) 5.410 4.250 ( -0.646 -0.373 0.395) 0.844 4.311 ( 2.700 1.559 -1.787) 3.594 4.468 ( 2.028 1.171 -8.764) 9.072 4.531 ( 4.120 2.379 -19.876) 20.438 4.679 ( 13.587 7.845 -0.239) 15.691 4.960 ( 0.260 0.150 -17.123) 17.126 4.992 ( 1.203 0.695 -19.092) 19.143 5.092 ( -2.678 -1.546 -17.230) 17.506 5.361 ( -3.755 -2.168 -4.547) 6.283 5.530 ( -7.995 -4.616 0.079) 9.232 6.477 ( 4.257 2.458 -0.077) 4.916 6.630 ( -0.940 -0.543 5.806) 5.907 6.644 ( -1.175 -0.679 1.892) 2.329 6.696 ( -1.421 -0.820 9.466) 9.607 6.840 ( -4.483 -2.588 0.077) 5.177 6.919 ( -0.262 -0.151 5.702) 5.710 7.025 ( 0.603 0.348 -4.194) 4.251 7.227 ( -2.814 -1.625 -1.807) 3.718 7.344 ( -0.887 -0.512 -12.929) 12.970 7.402 ( -0.208 -0.120 -12.075) 12.077 7.676 ( 3.739 2.159 -13.034) 13.731 7.724 ( 1.145 0.661 -15.134) 15.191 8.012 ( 2.628 1.517 7.379) 7.978 8.131 ( 4.293 2.479 3.786) 6.237 8.355 ( 1.831 1.057 6.145) 6.499 8.369 ( -0.122 -0.070 5.748) 5.750 8.527 ( -1.653 -0.954 0.523) 1.979 8.643 ( 2.005 1.157 1.230) 2.621 8.795 ( -1.937 -1.118 -0.213) 2.247 8.882 ( -2.847 -1.644 -3.382) 4.716 9.038 ( -0.246 -0.142 3.479) 3.491 9.059 ( -0.256 -0.148 -0.054) 0.300 9.114 ( 0.747 0.431 1.604) 1.821 9.175 ( -3.324 -1.919 3.409) 5.133 9.218 ( 1.726 0.996 5.380) 5.737 9.259 ( 1.019 0.588 -0.306) 1.215 9.376 ( 0.625 0.361 -2.628) 2.726 9.580 ( -0.968 -0.559 13.305) 13.352 9.742 ( -0.144 -0.083 2.312) 2.318 9.803 ( 1.423 0.821 4.292) 4.596 9.864 ( -0.169 -0.097 1.829) 1.840 9.889 ( -0.344 -0.199 1.056) 1.128 9.900 ( 1.241 0.717 3.459) 3.744 9.971 ( -0.147 -0.085 0.740) 0.759 10.177 ( -1.005 -0.580 11.246) 11.306 10.193 ( -3.913 -2.259 15.231) 15.888 10.719 ( -0.513 -0.296 -1.667) 1.769 10.786 ( -1.426 -0.823 0.017) 1.646 11.168 ( 1.678 0.969 -0.174) 1.946 11.185 ( 2.506 1.447 -0.090) 2.895 11.298 ( -2.839 -1.639 -3.917) 5.107 11.308 ( -1.034 -0.597 -2.662) 2.917 11.574 ( 0.903 0.521 -7.846) 7.915 12.263 ( 0.620 0.358 -7.225) 7.260 12.294 ( 0.547 0.316 -7.335) 7.362 12.739 ( 0.301 0.174 1.625) 1.662 12.772 ( -0.104 -0.060 2.384) 2.387 12.802 ( -0.104 -0.060 1.001) 1.008 12.839 ( -0.199 -0.115 1.779) 1.793 13.620 ( 1.039 0.600 7.612) 7.706 13.773 ( 0.642 0.371 3.694) 3.768 13.782 ( 0.371 0.214 3.005) 3.036 13.890 ( -1.199 -0.692 1.929) 2.374 14.053 ( 0.575 0.332 7.595) 7.624 14.520 ( -4.281 -2.472 -1.832) 5.272 14.596 ( -1.299 -0.750 -0.647) 1.634 14.616 ( -0.587 -0.339 -1.000) 1.208 14.743 ( -4.090 -2.361 -1.256) 4.887 14.941 ( -1.092 -0.630 -1.335) 1.836 15.062 ( -1.534 -0.886 -4.373) 4.718 15.113 ( -2.297 -1.326 -0.300) 2.669 15.192 ( 1.265 0.730 1.804) 2.321 15.267 ( 0.174 0.101 1.365) 1.380 15.300 ( 0.312 0.180 0.523) 0.635 15.346 ( 1.146 0.662 2.032) 2.425 15.486 ( -2.181 -1.259 0.351) 2.543 15.608 ( 0.208 0.120 2.533) 2.544 15.646 ( -0.909 -0.525 1.217) 1.607 15.671 ( -0.390 -0.225 1.729) 1.787 15.979 ( 1.423 0.821 0.530) 1.726 16.030 ( 3.509 2.026 -1.143) 4.210 16.181 ( -0.105 -0.061 3.529) 3.531 16.568 ( -0.315 -0.182 -0.039) 0.366 16.622 ( -0.149 -0.086 0.415) 0.449 16.694 ( 0.759 0.438 1.254) 1.530 17.234 ( 1.805 1.042 -3.991) 4.502 17.288 ( 1.481 0.855 -3.727) 4.101 17.387 ( -2.482 -1.433 -4.232) 5.112 17.602 ( 0.538 0.311 -2.058) 2.150 17.624 ( 1.247 0.720 -1.869) 2.359 17.976 ( 0.761 0.439 -0.339) 0.942 ======================= Grid point 46 (11/34) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 7.660 4.422 13.802) 16.393 1.131 ( -8.114 -4.684 17.676) 20.005 1.196 ( 14.169 8.180 3.858) 16.809 1.252 ( -14.196 -8.196 5.311) 17.232 1.500 ( 2.452 1.416 8.081) 8.563 1.626 ( 1.092 0.631 6.619) 6.738 1.689 ( -2.619 -1.512 -6.776) 7.420 1.768 ( -0.542 -0.313 -1.675) 1.788 1.802 ( -2.501 -1.444 -5.288) 6.025 1.871 ( 0.974 0.563 -4.638) 4.773 1.915 ( 0.668 0.386 -0.559) 0.953 1.942 ( -0.885 -0.511 3.055) 3.221 2.025 ( 0.722 0.417 1.876) 2.053 2.039 ( -1.867 -1.078 0.181) 2.163 2.089 ( -0.435 -0.251 -1.880) 1.946 2.180 ( 0.362 0.209 2.571) 2.605 2.211 ( 4.067 2.348 3.845) 6.070 2.371 ( -1.169 -0.675 8.212) 8.322 2.394 ( 1.289 0.744 4.390) 4.635 2.421 ( 4.860 2.806 1.390) 5.781 2.443 ( 1.484 0.857 4.099) 4.443 2.478 ( -3.010 -1.738 5.421) 6.440 2.511 ( -0.443 -0.256 9.617) 9.631 2.550 ( -1.861 -1.074 3.013) 3.700 2.628 ( -0.054 -0.031 7.061) 7.061 2.653 ( 0.463 0.267 0.432) 0.687 2.777 ( -3.131 -1.808 1.712) 4.000 2.791 ( -0.841 -0.486 -0.993) 1.389 2.847 ( 3.831 2.212 2.577) 5.119 2.900 ( -3.152 -1.820 -1.035) 3.784 2.978 ( 1.531 0.884 -1.849) 2.558 3.037 ( -1.331 -0.769 -2.052) 2.564 3.056 ( 1.016 0.586 2.083) 2.390 3.114 ( -1.254 -0.724 -1.081) 1.807 3.200 ( 2.677 1.546 1.405) 3.395 3.302 ( -0.918 -0.530 -1.073) 1.509 3.357 ( 0.349 0.202 -4.052) 4.072 3.438 ( 2.410 1.391 -1.157) 3.014 3.491 ( -1.560 -0.901 -1.476) 2.329 3.512 ( -2.151 -1.242 4.147) 4.834 3.560 ( -4.129 -2.384 1.165) 4.908 3.637 ( 4.198 2.424 2.935) 5.666 3.707 ( 0.244 0.141 0.234) 0.366 3.770 ( 1.666 0.962 -1.728) 2.586 3.801 ( 0.138 0.080 1.224) 1.234 3.828 ( -2.536 -1.464 -1.765) 3.419 3.942 ( -0.312 -0.180 -2.025) 2.057 3.961 ( -0.756 -0.436 2.481) 2.630 4.008 ( 1.765 1.019 1.166) 2.347 4.047 ( 2.649 1.529 2.600) 4.014 4.074 ( 1.401 0.809 -2.779) 3.215 4.117 ( -1.528 -0.882 2.630) 3.167 4.165 ( -0.759 -0.438 0.969) 1.307 4.245 ( 0.184 0.106 4.112) 4.118 4.333 ( -0.687 -0.397 -0.695) 1.054 4.510 ( 1.204 0.695 -14.832) 14.897 4.545 ( -2.013 -1.162 -13.713) 13.908 4.873 ( -1.354 -0.782 -4.641) 4.897 4.978 ( 2.510 1.449 -15.595) 15.862 5.013 ( 0.022 0.013 -16.805) 16.805 5.058 ( -1.846 -1.066 -15.249) 15.397 5.259 ( 1.979 1.142 -2.795) 3.610 5.438 ( -1.292 -0.746 -1.559) 2.158 6.523 ( -1.000 -0.577 -3.298) 3.495 6.635 ( 0.137 0.079 10.304) 10.305 6.648 ( 1.028 0.593 -0.386) 1.248 6.681 ( 0.300 0.173 10.576) 10.581 6.755 ( 0.003 0.002 -0.991) 0.991 6.905 ( -0.164 -0.095 8.565) 8.567 7.052 ( -0.930 -0.537 -7.814) 7.888 7.180 ( -0.089 -0.051 -2.719) 2.721 7.348 ( 1.393 0.804 -10.208) 10.334 7.395 ( -0.033 -0.019 -11.080) 11.080 7.722 ( -1.231 -0.711 -13.503) 13.578 7.736 ( 1.130 0.652 -14.871) 14.928 8.032 ( -1.379 -0.796 5.730) 5.947 8.193 ( 0.478 0.276 4.684) 4.717 8.366 ( 1.049 0.606 3.948) 4.130 8.397 ( 1.404 0.811 4.324) 4.618 8.478 ( -2.010 -1.160 4.239) 4.833 8.662 ( -0.939 -0.542 -1.826) 2.124 8.779 ( 1.382 0.798 2.709) 3.144 8.832 ( -1.625 -0.938 -3.959) 4.381 9.037 ( 0.087 0.050 3.615) 3.616 9.060 ( 0.070 0.040 1.190) 1.193 9.119 ( -0.611 -0.353 2.106) 2.221 9.143 ( 1.086 0.627 1.265) 1.781 9.246 ( 0.790 0.456 6.575) 6.638 9.271 ( 0.056 0.032 0.067) 0.093 9.381 ( -0.366 -0.211 -4.294) 4.315 9.565 ( -0.232 -0.134 12.989) 12.992 9.743 ( 0.178 0.103 2.742) 2.750 9.815 ( -0.669 -0.386 6.275) 6.322 9.864 ( 0.422 0.244 0.710) 0.861 9.884 ( 0.054 0.031 1.039) 1.041 9.928 ( 0.516 0.298 3.100) 3.157 9.967 ( 0.298 0.172 1.216) 1.264 10.143 ( -0.343 -0.198 12.293) 12.300 10.179 ( 0.248 0.143 12.224) 12.228 10.710 ( -0.198 -0.114 -1.952) 1.966 10.766 ( -0.237 -0.137 0.100) 0.291 11.186 ( -0.243 -0.140 -0.602) 0.664 11.232 ( -1.799 -1.039 -1.715) 2.693 11.244 ( 1.450 0.837 -1.973) 2.587 11.301 ( 0.605 0.349 -1.791) 1.923 11.583 ( -0.069 -0.040 -7.984) 7.985 12.271 ( 0.019 0.011 -7.191) 7.191 12.301 ( -0.008 -0.004 -7.345) 7.345 12.748 ( 0.513 0.296 2.367) 2.440 12.767 ( -0.531 -0.307 1.977) 2.070 12.797 ( -0.081 -0.047 1.883) 1.885 12.838 ( 0.020 0.012 0.954) 0.954 13.643 ( -0.184 -0.107 4.317) 4.323 13.761 ( -0.861 -0.497 3.882) 4.007 13.802 ( 0.617 0.356 3.194) 3.273 13.870 ( 0.137 0.079 4.633) 4.635 14.075 ( 0.007 0.004 4.681) 4.681 14.467 ( 0.865 0.499 -1.245) 1.596 14.578 ( -0.100 -0.058 -2.879) 2.881 14.643 ( 2.395 1.383 -1.089) 2.972 14.653 ( -3.534 -2.040 -1.028) 4.208 14.961 ( 2.198 1.269 -0.728) 2.640 15.014 ( -1.740 -1.005 -4.421) 4.856 15.092 ( 0.267 0.154 -0.865) 0.918 15.207 ( 0.080 0.046 1.662) 1.664 15.272 ( 0.180 0.104 1.767) 1.779 15.309 ( 0.552 0.319 0.321) 0.713 15.372 ( 1.380 0.797 3.232) 3.603 15.437 ( -1.381 -0.798 -1.315) 2.067 15.619 ( 0.441 0.254 0.621) 0.803 15.624 ( -1.197 -0.691 1.712) 2.200 15.682 ( 0.647 0.373 2.689) 2.791 15.988 ( -0.603 -0.348 0.907) 1.143 16.069 ( -0.437 -0.252 -0.495) 0.707 16.176 ( -0.081 -0.047 1.496) 1.499 16.566 ( 0.140 0.081 0.091) 0.186 16.625 ( 0.317 0.183 0.844) 0.920 16.704 ( 0.041 0.024 1.993) 1.993 17.253 ( 0.382 0.220 -2.238) 2.281 17.287 ( -1.160 -0.670 -1.266) 1.843 17.373 ( 0.809 0.467 -6.702) 6.767 17.606 ( -0.199 -0.115 -2.175) 2.187 17.640 ( 0.102 0.059 -1.838) 1.842 17.986 ( -0.004 -0.002 -0.248) 0.248 ======================= Grid point 48 (12/34) ======================= q-point: (-0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -12.382 -7.149 15.724) 21.252 0.881 ( -16.079 -9.283 7.546) 20.041 1.385 ( 12.534 7.236 16.000) 21.574 1.445 ( 3.521 2.033 9.589) 10.416 1.532 ( -8.925 -5.153 2.590) 10.626 1.646 ( 6.167 3.560 8.483) 11.076 1.667 ( 0.387 0.223 -5.472) 5.490 1.743 ( -1.430 -0.826 0.325) 1.683 1.777 ( 1.700 0.982 -0.624) 2.060 1.845 ( 4.176 2.411 -1.438) 5.032 1.915 ( 3.188 1.841 -3.077) 4.798 1.962 ( 4.158 2.401 0.369) 4.815 2.036 ( 2.756 1.591 3.144) 4.473 2.088 ( 2.911 1.681 1.698) 3.766 2.149 ( 0.901 0.520 -0.841) 1.338 2.168 ( 2.714 1.567 -1.799) 3.613 2.204 ( -2.867 -1.655 -2.488) 4.141 2.315 ( -3.945 -2.277 3.713) 5.876 2.331 ( -3.359 -1.939 4.427) 5.886 2.444 ( -2.526 -1.458 5.551) 6.271 2.453 ( -1.045 -0.604 -0.469) 1.295 2.514 ( 0.711 0.411 7.066) 7.114 2.543 ( 2.579 1.489 8.738) 9.232 2.610 ( -1.386 -0.800 1.913) 2.495 2.673 ( 7.440 4.295 5.930) 10.438 2.674 ( -2.107 -1.217 2.014) 3.159 2.741 ( -0.483 -0.279 2.926) 2.979 2.751 ( 0.796 0.459 -0.687) 1.147 2.874 ( 2.356 1.360 0.567) 2.778 2.958 ( 4.145 2.393 -2.776) 5.533 3.002 ( -0.133 -0.077 1.459) 1.467 3.027 ( 3.655 2.110 0.348) 4.235 3.087 ( -0.824 -0.476 -2.491) 2.667 3.156 ( 5.164 2.982 0.233) 5.968 3.220 ( -1.965 -1.134 0.235) 2.281 3.243 ( -2.156 -1.245 -1.261) 2.791 3.297 ( -3.093 -1.786 -1.016) 3.714 3.417 ( -2.632 -1.519 2.756) 4.102 3.457 ( -2.721 -1.571 6.652) 7.357 3.517 ( 1.089 0.629 0.198) 1.273 3.547 ( 3.062 1.768 -0.335) 3.551 3.698 ( -1.219 -0.704 -0.571) 1.519 3.733 ( 1.845 1.065 0.150) 2.135 3.751 ( -1.541 -0.890 0.972) 2.028 3.793 ( 0.119 0.069 -2.830) 2.833 3.815 ( 0.534 0.308 -0.080) 0.622 3.869 ( -4.784 -2.762 0.548) 5.551 3.940 ( -2.307 -1.332 0.564) 2.723 4.013 ( -1.200 -0.693 1.486) 2.031 4.064 ( -1.288 -0.743 -0.478) 1.562 4.087 ( 0.396 0.228 0.766) 0.892 4.118 ( 1.136 0.656 4.091) 4.296 4.168 ( 1.214 0.701 -1.682) 2.190 4.254 ( 0.495 0.286 5.544) 5.573 4.296 ( -2.703 -1.561 -2.755) 4.163 4.475 ( -3.540 -2.044 -12.357) 13.016 4.483 ( -4.640 -2.679 -17.960) 18.742 4.679 ( -12.276 -7.088 -1.694) 14.276 4.977 ( -1.645 -0.950 -16.448) 16.557 4.991 ( -0.883 -0.510 -18.225) 18.254 5.076 ( 3.366 1.944 -18.707) 19.107 5.398 ( 1.133 0.654 -2.779) 3.072 5.499 ( 10.382 5.994 -1.238) 12.052 6.461 ( -3.679 -2.124 -0.534) 4.282 6.631 ( -0.049 -0.028 11.923) 11.923 6.665 ( 2.036 1.175 -3.614) 4.311 6.702 ( 1.331 0.768 10.006) 10.123 6.844 ( 4.345 2.509 -0.211) 5.022 6.918 ( 0.587 0.339 6.701) 6.735 6.992 ( -1.412 -0.815 -6.609) 6.807 7.224 ( 3.003 1.734 -1.932) 3.969 7.375 ( 0.272 0.157 -12.271) 12.275 7.415 ( 1.513 0.873 -12.728) 12.848 7.674 ( -3.089 -1.783 -11.687) 12.219 7.716 ( -2.547 -1.471 -14.387) 14.684 7.982 ( -2.218 -1.281 5.329) 5.913 8.135 ( -4.811 -2.777 5.450) 7.782 8.361 ( -1.846 -1.066 6.623) 6.958 8.414 ( -1.181 -0.682 6.301) 6.447 8.493 ( 3.211 1.854 -0.008) 3.708 8.625 ( -1.635 -0.944 0.518) 1.957 8.814 ( 0.075 0.043 -3.403) 3.404 8.848 ( 4.248 2.453 0.396) 4.922 9.040 ( 0.226 0.131 2.738) 2.750 9.064 ( 0.398 0.230 2.202) 2.249 9.107 ( -0.569 -0.329 0.173) 0.680 9.181 ( 1.473 0.851 3.065) 3.505 9.243 ( -0.929 -0.536 3.883) 4.029 9.276 ( 0.455 0.262 1.291) 1.393 9.358 ( -1.348 -0.778 -3.645) 3.963 9.572 ( 0.874 0.505 12.976) 13.015 9.747 ( 0.158 0.091 2.559) 2.566 9.795 ( -0.909 -0.525 4.541) 4.661 9.864 ( -0.394 -0.228 1.261) 1.340 9.886 ( -0.120 -0.070 1.625) 1.631 9.921 ( -0.618 -0.357 1.934) 2.062 9.978 ( 0.089 0.051 1.426) 1.430 10.167 ( 1.815 1.048 11.245) 11.438 10.206 ( 3.592 2.074 17.029) 17.527 10.714 ( 0.508 0.293 -1.933) 2.020 10.775 ( 0.988 0.570 -0.356) 1.194 11.164 ( -1.478 -0.853 -0.635) 1.821 11.176 ( -2.339 -1.351 -0.349) 2.724 11.293 ( 2.115 1.221 -3.216) 4.039 11.327 ( 1.490 0.860 -2.577) 3.099 11.572 ( -0.936 -0.541 -7.894) 7.967 12.264 ( -0.623 -0.360 -7.318) 7.353 12.294 ( -0.539 -0.311 -7.197) 7.224 12.750 ( -0.706 -0.407 1.478) 1.688 12.762 ( 0.551 0.318 2.571) 2.649 12.800 ( 0.155 0.089 1.314) 1.326 12.839 ( 0.078 0.045 1.166) 1.169 13.616 ( -0.957 -0.553 6.433) 6.527 13.754 ( -0.002 -0.001 3.878) 3.878 13.785 ( -1.525 -0.880 2.790) 3.299 13.903 ( 1.811 1.045 3.584) 4.149 14.052 ( -0.802 -0.463 6.779) 6.842 14.536 ( 3.017 1.742 -0.412) 3.508 14.593 ( 0.348 0.201 -2.637) 2.668 14.612 ( 2.412 1.393 -0.199) 2.793 14.718 ( 3.986 2.301 -1.732) 4.917 14.987 ( 0.924 0.534 -0.181) 1.082 15.036 ( 2.774 1.601 -2.016) 3.784 15.112 ( 1.175 0.679 -0.992) 1.681 15.202 ( -0.352 -0.203 0.322) 0.518 15.272 ( -0.187 -0.108 1.481) 1.496 15.319 ( 0.062 0.036 0.265) 0.274 15.372 ( -1.670 -0.964 -0.837) 2.102 15.476 ( 4.749 2.742 4.316) 6.979 15.569 ( -3.347 -1.932 0.588) 3.909 15.639 ( 1.034 0.597 1.731) 2.103 15.702 ( 1.745 1.008 2.079) 2.895 15.956 ( -2.106 -1.216 0.197) 2.439 16.016 ( -3.820 -2.206 -0.894) 4.501 16.174 ( -0.352 -0.203 2.576) 2.608 16.574 ( 0.547 0.316 0.210) 0.666 16.633 ( 0.358 0.207 0.353) 0.544 16.695 ( -0.757 -0.437 1.612) 1.834 17.234 ( -2.518 -1.454 -5.758) 6.451 17.275 ( -0.206 -0.119 -1.581) 1.598 17.402 ( 1.894 1.093 -4.657) 5.145 17.595 ( -0.661 -0.382 -2.158) 2.289 17.628 ( -1.132 -0.654 -1.766) 2.197 17.976 ( -0.761 -0.439 -0.346) 0.944 ======================= Grid point 49 (13/34) ======================= q-point: (-0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -13.760 -7.944 13.105) 20.596 0.562 ( -12.982 -7.495 12.128) 19.282 1.088 ( -16.693 -9.638 34.268) 39.317 1.618 ( 8.066 4.657 15.186) 17.814 1.670 ( 1.034 0.597 -8.626) 8.708 1.689 ( 8.846 5.107 9.202) 13.748 1.724 ( 2.238 1.292 -6.814) 7.287 1.808 ( 4.011 2.316 -2.278) 5.161 1.859 ( 2.586 1.493 4.853) 5.698 1.947 ( 3.593 2.074 -2.470) 4.828 2.027 ( 5.408 3.123 -1.489) 6.420 2.070 ( -2.002 -1.156 0.461) 2.357 2.092 ( 5.292 3.055 2.044) 6.443 2.101 ( 3.084 1.781 -0.824) 3.655 2.137 ( 1.979 1.142 0.092) 2.286 2.207 ( -2.679 -1.547 -0.269) 3.105 2.212 ( -0.362 -0.209 -0.536) 0.679 2.238 ( -2.574 -1.486 -0.761) 3.068 2.305 ( 1.011 0.584 2.286) 2.567 2.393 ( 0.994 0.574 1.000) 1.522 2.423 ( -2.291 -1.323 -0.969) 2.817 2.507 ( -0.803 -0.464 5.562) 5.639 2.549 ( -3.343 -1.930 0.772) 3.937 2.599 ( 2.326 1.343 5.356) 5.992 2.619 ( -1.313 -0.758 2.113) 2.601 2.682 ( -3.081 -1.779 -0.075) 3.558 2.768 ( 2.191 1.265 3.675) 4.462 2.825 ( 5.734 3.310 10.594) 12.493 2.901 ( -4.064 -2.346 -5.757) 7.428 2.957 ( 1.128 0.651 -1.090) 1.699 3.029 ( -1.663 -0.960 0.954) 2.144 3.091 ( 1.327 0.766 2.444) 2.884 3.104 ( 1.845 1.065 -2.199) 3.062 3.140 ( -3.179 -1.835 3.382) 4.991 3.224 ( 1.407 0.812 1.041) 1.930 3.306 ( 5.777 3.335 1.004) 6.746 3.339 ( 6.918 3.994 1.296) 8.092 3.393 ( 0.790 0.456 4.321) 4.416 3.419 ( -0.270 -0.156 7.421) 7.427 3.514 ( -1.891 -1.092 2.167) 3.077 3.554 ( -4.094 -2.363 3.442) 5.847 3.645 ( 0.126 0.073 0.068) 0.161 3.715 ( -3.655 -2.110 -0.673) 4.274 3.737 ( -3.358 -1.939 -1.800) 4.275 3.781 ( -1.393 -0.804 -2.375) 2.868 3.800 ( 0.645 0.372 1.196) 1.409 3.829 ( 0.544 0.314 -2.926) 2.993 3.898 ( -0.917 -0.529 -0.242) 1.086 3.975 ( -1.379 -0.796 -1.102) 1.936 4.056 ( -1.136 -0.656 0.150) 1.320 4.070 ( -0.636 -0.367 0.813) 1.095 4.130 ( -1.276 -0.737 0.773) 1.663 4.185 ( -4.626 -2.671 -7.905) 9.541 4.210 ( -1.090 -0.629 -1.588) 2.027 4.249 ( -3.185 -1.839 -1.173) 3.860 4.308 ( -6.326 -3.652 -4.651) 8.659 4.419 ( -5.691 -3.286 -4.479) 7.953 4.429 ( -6.108 -3.526 -6.870) 9.846 4.948 ( -0.983 -0.568 -18.238) 18.274 4.974 ( -0.604 -0.349 -17.535) 17.549 5.157 ( 3.525 2.035 -23.379) 23.731 5.399 ( -0.086 -0.050 -4.286) 4.287 5.703 ( 6.674 3.853 -1.638) 7.879 6.395 ( -2.128 -1.229 1.363) 2.810 6.644 ( 1.494 0.863 12.440) 12.559 6.726 ( 2.525 1.458 -1.749) 3.400 6.732 ( 1.445 0.834 5.948) 6.177 6.842 ( -4.257 -2.458 -5.143) 7.114 6.921 ( 2.175 1.256 8.184) 8.560 7.077 ( 5.783 3.339 -0.172) 6.680 7.289 ( 2.628 1.517 -2.053) 3.664 7.368 ( -0.764 -0.441 -12.836) 12.866 7.404 ( -2.698 -1.558 -16.234) 16.530 7.612 ( -1.944 -1.122 -10.206) 10.449 7.648 ( -3.616 -2.088 -14.011) 14.620 7.948 ( -1.059 -0.612 6.889) 6.997 8.021 ( -4.794 -2.768 6.244) 8.345 8.309 ( -2.338 -1.350 6.069) 6.642 8.377 ( -1.676 -0.967 7.511) 7.756 8.535 ( 0.519 0.300 0.186) 0.628 8.599 ( -0.878 -0.507 3.017) 3.183 8.833 ( 1.257 0.726 -2.050) 2.512 8.938 ( 3.128 1.806 -1.108) 3.778 9.054 ( 1.154 0.666 2.089) 2.478 9.078 ( 0.937 0.541 3.044) 3.231 9.098 ( 0.049 0.028 -0.433) 0.436 9.173 ( -1.755 -1.013 2.534) 3.245 9.219 ( -2.141 -1.236 3.558) 4.332 9.279 ( 0.404 0.233 -2.297) 2.343 9.357 ( 1.197 0.691 0.566) 1.493 9.597 ( 1.151 0.665 11.717) 11.792 9.752 ( 0.284 0.164 1.929) 1.957 9.776 ( -0.840 -0.485 2.098) 2.312 9.854 ( -0.300 -0.173 1.813) 1.845 9.874 ( -0.899 -0.519 1.374) 1.722 9.915 ( 0.128 0.074 2.924) 2.928 9.968 ( -0.715 -0.413 0.592) 1.016 10.189 ( 0.529 0.305 9.620) 9.640 10.410 ( 15.303 8.835 19.508) 26.321 10.726 ( 0.458 0.264 -1.431) 1.526 10.801 ( 0.943 0.545 -1.413) 1.784 11.128 ( -1.509 -0.871 -0.016) 1.743 11.136 ( -1.411 -0.815 0.413) 1.681 11.330 ( 1.158 0.668 -3.934) 4.155 11.355 ( 0.780 0.450 -4.503) 4.592 11.544 ( -1.442 -0.833 -7.717) 7.895 12.248 ( -0.653 -0.377 -7.381) 7.419 12.283 ( -0.353 -0.204 -7.206) 7.217 12.737 ( -0.385 -0.223 0.837) 0.948 12.773 ( 0.327 0.189 2.363) 2.393 12.799 ( -0.196 -0.113 0.406) 0.465 12.842 ( 0.065 0.037 1.672) 1.674 13.641 ( 2.821 1.629 5.044) 6.004 13.743 ( -1.175 -0.678 1.272) 1.860 13.763 ( -0.445 -0.257 3.222) 3.263 13.964 ( 4.351 2.512 5.956) 7.792 14.107 ( 9.793 5.654 16.070) 19.650 14.555 ( 0.085 0.049 1.850) 1.852 14.609 ( 1.089 0.629 -2.334) 2.652 14.736 ( 6.478 3.740 -1.392) 7.609 14.798 ( 2.918 1.685 -1.478) 3.679 15.013 ( -0.251 -0.145 -0.317) 0.429 15.082 ( 0.478 0.276 0.303) 0.630 15.131 ( 1.306 0.754 0.787) 1.701 15.204 ( 0.347 0.200 -0.094) 0.412 15.257 ( -1.527 -0.881 -0.695) 1.895 15.293 ( -2.973 -1.716 0.209) 3.439 15.309 ( -3.811 -2.200 0.069) 4.401 15.471 ( -2.930 -1.692 -0.294) 3.396 15.624 ( 5.267 3.041 3.804) 7.173 15.653 ( 0.594 0.343 1.823) 1.948 15.807 ( 8.443 4.875 6.166) 11.535 15.913 ( -1.345 -0.776 -3.209) 3.565 15.928 ( -2.798 -1.615 -1.617) 3.613 16.170 ( 1.196 0.691 7.505) 7.631 16.585 ( 0.357 0.206 0.192) 0.454 16.639 ( 0.136 0.078 -0.463) 0.489 16.677 ( -0.753 -0.435 0.445) 0.977 17.085 ( -13.713 -7.917 -15.127) 21.899 17.269 ( -0.066 -0.038 -1.784) 1.786 17.460 ( 3.154 1.821 -1.116) 3.809 17.583 ( -0.387 -0.223 -2.053) 2.101 17.599 ( -1.275 -0.736 -1.790) 2.318 17.958 ( -0.727 -0.420 -0.504) 0.979 ======================= Grid point 51 (14/34) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 5.055 13.587 15.474) 21.204 0.775 ( 8.052 15.418 8.305) 19.275 1.419 ( 12.093 17.429 16.622) 26.950 1.481 ( -3.882 -7.589 13.947) 16.345 1.559 ( -2.531 -10.388 14.637) 18.126 1.612 ( -3.562 -1.964 -3.142) 5.140 1.714 ( -3.417 -5.347 -1.393) 6.497 1.747 ( -0.754 -3.429 -2.207) 4.147 1.797 ( -0.139 -4.236 -3.301) 5.372 1.849 ( -4.981 -4.427 -2.055) 6.974 1.917 ( -2.949 -4.993 -2.316) 6.244 1.988 ( -3.432 -6.368 0.891) 7.289 2.015 ( -2.470 -4.667 0.622) 5.317 2.111 ( -0.808 3.155 -1.420) 3.553 2.145 ( -1.077 -0.949 -1.855) 2.345 2.219 ( -0.007 2.541 2.084) 3.287 2.242 ( 4.526 0.260 2.664) 5.258 2.293 ( -1.268 0.929 0.376) 1.616 2.325 ( -1.653 -0.363 1.170) 2.057 2.364 ( 3.603 3.075 3.488) 5.883 2.454 ( 1.737 2.913 4.296) 5.473 2.504 ( -0.741 1.513 6.240) 6.464 2.554 ( -1.204 2.074 0.151) 2.403 2.586 ( -0.912 -0.123 2.885) 3.028 2.660 ( -2.793 1.314 1.720) 3.533 2.672 ( 0.875 -2.858 8.838) 9.330 2.785 ( 1.008 0.501 2.970) 3.177 2.800 ( 3.696 -3.407 1.460) 5.234 2.910 ( -0.963 -1.192 -3.742) 4.044 2.960 ( -0.344 -1.868 1.674) 2.532 3.009 ( -0.455 -5.004 0.233) 5.030 3.031 ( -4.080 -1.860 1.657) 4.780 3.116 ( -1.074 -1.657 1.531) 2.498 3.141 ( -0.175 2.712 -3.033) 4.073 3.195 ( -4.294 -2.159 0.524) 4.835 3.239 ( 0.660 1.588 -0.472) 1.784 3.279 ( 1.422 -4.039 -0.672) 4.334 3.400 ( 1.305 0.678 3.521) 3.816 3.482 ( 3.069 1.726 4.776) 5.933 3.516 ( -1.040 2.950 2.834) 4.221 3.564 ( 1.800 -0.602 0.647) 2.006 3.640 ( -0.632 -0.183 0.758) 1.004 3.702 ( -3.096 -0.999 0.196) 3.260 3.769 ( 0.286 -0.652 -1.754) 1.893 3.804 ( 1.407 0.932 0.035) 1.688 3.812 ( -1.101 -0.112 -1.131) 1.582 3.870 ( 2.843 0.041 -0.153) 2.848 3.941 ( 2.619 3.538 0.775) 4.470 4.003 ( 0.934 3.073 -0.179) 3.217 4.036 ( -1.234 4.023 -0.712) 4.268 4.062 ( -2.315 3.498 -0.101) 4.196 4.145 ( 1.714 -0.714 1.804) 2.589 4.179 ( 0.326 -0.696 2.513) 2.628 4.268 ( 0.015 1.663 -0.053) 1.664 4.284 ( 2.085 1.409 -0.798) 2.640 4.447 ( 0.768 1.277 -8.049) 8.186 4.471 ( 5.741 5.004 -21.784) 23.077 4.603 ( 7.172 13.182 -0.300) 15.010 4.963 ( 0.153 1.190 -17.064) 17.106 4.985 ( 0.502 0.836 -18.841) 18.866 5.102 ( -1.494 -3.725 -18.741) 19.166 5.392 ( -1.260 -0.007 -3.861) 4.062 5.570 ( -5.047 -10.444 -0.776) 11.626 6.449 ( 2.913 3.864 0.579) 4.874 6.635 ( 0.088 -0.199 12.321) 12.323 6.649 ( -3.446 -3.892 -4.443) 6.838 6.708 ( -1.122 -1.333 9.186) 9.350 6.864 ( -1.961 -3.086 0.788) 3.740 6.919 ( 0.793 1.269 3.525) 3.829 7.021 ( 0.755 -1.801 -3.076) 3.643 7.243 ( -1.600 -2.747 -2.131) 3.827 7.361 ( -1.616 -0.713 -11.458) 11.593 7.398 ( -1.494 -0.671 -14.055) 14.150 7.662 ( 2.074 3.887 -12.095) 12.873 7.706 ( 2.017 1.977 -14.460) 14.733 7.987 ( 2.835 2.448 6.408) 7.423 8.109 ( 3.048 5.410 4.325) 7.567 8.344 ( 0.954 2.249 6.457) 6.903 8.385 ( -1.283 0.814 6.306) 6.486 8.520 ( -0.094 -2.312 0.593) 2.389 8.629 ( 1.794 1.749 1.019) 2.705 8.812 ( -1.115 -1.043 -1.833) 2.385 8.886 ( -1.084 -4.257 -1.622) 4.682 9.039 ( -0.374 -0.458 2.918) 2.978 9.074 ( -0.253 0.039 0.751) 0.794 9.098 ( 0.421 0.064 1.216) 1.288 9.192 ( 0.130 -0.498 4.552) 4.581 9.219 ( -1.715 0.043 3.183) 3.616 9.268 ( -0.382 1.465 -0.447) 1.579 9.360 ( 1.087 -0.001 -1.971) 2.251 9.582 ( -0.282 -1.161 12.913) 12.969 9.753 ( -0.015 0.615 2.816) 2.882 9.783 ( 0.519 0.195 2.863) 2.916 9.859 ( -0.106 -0.295 2.418) 2.438 9.889 ( 0.797 1.015 1.961) 2.347 9.911 ( -0.635 0.836 1.816) 2.098 9.974 ( -0.156 0.279 0.909) 0.963 10.179 ( -0.197 -0.874 10.149) 10.188 10.230 ( -4.266 -6.376 18.537) 20.062 10.720 ( -0.076 -0.589 -1.630) 1.735 10.789 ( -0.257 -1.621 -0.405) 1.690 11.155 ( 1.068 1.596 -0.348) 1.952 11.164 ( 1.354 1.670 0.084) 2.152 11.309 ( -0.629 -1.620 -3.051) 3.512 11.328 ( -1.764 -1.422 -3.827) 4.447 11.567 ( 0.745 1.083 -7.822) 7.932 12.261 ( 0.478 0.871 -7.330) 7.397 12.290 ( 0.283 0.482 -7.213) 7.235 12.741 ( -0.069 0.582 1.342) 1.464 12.770 ( 0.153 -0.396 2.510) 2.546 12.801 ( 0.040 -0.077 0.900) 0.904 12.840 ( -0.042 -0.190 1.612) 1.624 13.616 ( 0.244 0.099 7.783) 7.788 13.763 ( 0.945 0.122 3.396) 3.527 13.776 ( 0.621 1.049 2.963) 3.203 13.905 ( -1.742 -1.571 2.931) 3.754 14.051 ( -0.173 -0.560 8.579) 8.599 14.558 ( -1.273 -0.865 0.113) 1.543 14.587 ( 0.179 -1.639 -1.962) 2.563 14.626 ( -3.281 -4.571 -1.114) 5.735 14.761 ( -1.027 -3.769 -1.463) 4.171 14.969 ( -3.515 -3.806 -0.173) 5.184 15.036 ( -0.920 -0.088 -1.638) 1.881 15.157 ( 2.454 -0.835 0.195) 2.599 15.205 ( -1.162 0.250 -1.481) 1.899 15.239 ( -2.139 0.821 -0.299) 2.310 15.312 ( 0.792 0.113 1.750) 1.924 15.347 ( -0.352 2.230 0.522) 2.317 15.502 ( -1.029 -0.976 1.756) 2.257 15.565 ( 1.084 -2.921 3.209) 4.473 15.649 ( 0.144 -0.100 1.449) 1.460 15.708 ( -2.467 -1.576 2.158) 3.637 15.962 ( 2.572 2.070 -0.287) 3.314 15.998 ( 2.833 3.525 -1.190) 4.676 16.174 ( 0.455 -0.046 3.711) 3.739 16.579 ( -0.352 -0.047 0.488) 0.604 16.622 ( -0.893 -0.464 -0.048) 1.007 16.692 ( 0.509 0.998 1.158) 1.611 17.217 ( 2.395 3.788 -7.181) 8.465 17.275 ( 0.669 0.615 -2.631) 2.784 17.409 ( -1.976 -2.474 -3.337) 4.600 17.597 ( 0.843 0.727 -2.139) 2.411 17.618 ( 0.497 1.352 -1.787) 2.295 17.972 ( 0.522 0.896 -0.394) 1.109 ======================= Grid point 52 (15/34) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 8.843 12.000 16.863) 22.507 1.078 ( 11.013 13.315 4.175) 17.776 1.281 ( -11.812 -4.398 17.619) 21.664 1.408 ( -7.853 -7.861 9.924) 14.898 1.469 ( -4.691 -5.756 7.552) 10.591 1.572 ( 1.315 -4.115 -1.404) 4.542 1.649 ( 2.698 -7.678 -1.814) 8.338 1.714 ( -0.404 -5.294 -1.149) 5.432 1.804 ( -0.113 -3.773 -0.932) 3.887 1.827 ( 2.376 0.436 -6.162) 6.619 1.887 ( -1.514 -0.822 -2.293) 2.868 1.941 ( 2.977 -1.068 -0.572) 3.214 1.993 ( 5.513 6.283 1.394) 8.474 2.100 ( -1.062 4.586 0.153) 4.710 2.140 ( -2.075 3.021 0.523) 3.702 2.204 ( -4.779 4.311 2.425) 6.878 2.266 ( -0.271 3.649 2.958) 4.705 2.328 ( 4.515 -0.232 5.024) 6.759 2.358 ( 1.415 -2.569 1.019) 3.105 2.423 ( 1.149 1.891 3.832) 4.425 2.455 ( -3.831 1.137 3.949) 5.618 2.507 ( 0.436 0.846 8.521) 8.574 2.548 ( -1.262 0.766 4.241) 4.490 2.578 ( -1.925 -0.661 3.081) 3.693 2.629 ( -1.883 -0.366 6.031) 6.329 2.662 ( 0.314 -0.503 -0.219) 0.633 2.748 ( -1.127 -2.033 2.673) 3.543 2.797 ( -0.860 -3.640 1.963) 4.225 2.851 ( -2.652 -1.160 3.848) 4.815 2.937 ( -0.128 -3.480 1.230) 3.693 2.945 ( -0.082 -0.292 -1.009) 1.053 3.015 ( 2.194 -3.083 -0.964) 3.904 3.053 ( -0.760 -2.117 0.646) 2.341 3.099 ( -2.230 -0.528 -1.138) 2.558 3.169 ( 0.917 -1.754 0.118) 1.983 3.284 ( 2.056 -1.714 -1.370) 3.007 3.332 ( 3.002 4.096 -3.837) 6.365 3.436 ( 1.833 1.560 0.297) 2.425 3.475 ( -1.782 -1.988 -1.871) 3.260 3.570 ( -1.045 -0.007 0.618) 1.214 3.586 ( 1.956 2.716 2.841) 4.390 3.623 ( -2.717 0.955 2.020) 3.518 3.688 ( 3.301 0.111 0.898) 3.423 3.752 ( -1.133 -2.693 1.209) 3.162 3.768 ( -1.047 -0.996 -0.404) 1.500 3.818 ( 1.349 -1.546 1.302) 2.430 3.900 ( 2.099 -1.496 -1.133) 2.815 3.949 ( -0.600 -2.628 3.093) 4.103 4.052 ( -0.410 3.457 3.298) 4.795 4.064 ( -0.308 3.700 1.201) 3.902 4.116 ( 0.219 6.556 -2.897) 7.171 4.162 ( -0.917 2.728 0.675) 2.956 4.207 ( -0.068 4.209 -0.096) 4.211 4.259 ( -1.456 1.736 -0.133) 2.269 4.330 ( 0.674 0.210 -3.044) 3.125 4.466 ( 2.399 -1.484 -9.462) 9.874 4.531 ( 1.077 -2.555 -15.396) 15.643 4.865 ( 7.423 10.364 -2.832) 13.059 4.966 ( -0.435 0.462 -15.940) 15.953 5.008 ( 0.920 0.739 -17.753) 17.792 5.060 ( 0.228 -0.720 -16.234) 16.251 5.304 ( -7.981 -4.613 -3.056) 9.712 5.422 ( -0.258 -5.549 -1.272) 5.699 6.541 ( 0.704 3.624 -2.147) 4.270 6.586 ( 2.550 -2.658 -2.287) 4.336 6.641 ( 0.140 0.298 11.128) 11.133 6.680 ( -0.637 -0.789 10.340) 10.389 6.767 ( -3.668 -4.784 -0.358) 6.039 6.907 ( -0.529 -0.833 8.388) 8.445 7.085 ( 1.687 5.606 -7.415) 9.448 7.191 ( -2.248 -1.765 -3.446) 4.477 7.317 ( -0.105 -3.269 -10.239) 10.749 7.369 ( 0.391 -2.483 -9.855) 10.170 7.723 ( 1.285 1.234 -13.363) 13.481 7.737 ( 0.226 1.402 -14.271) 14.341 8.072 ( 0.945 5.471 5.002) 7.473 8.191 ( 1.840 3.257 2.892) 4.729 8.342 ( -0.558 -3.916 2.729) 4.806 8.379 ( 0.485 1.026 6.261) 6.363 8.492 ( -0.734 -1.686 4.421) 4.788 8.673 ( 0.765 1.771 -1.744) 2.601 8.782 ( -1.036 -0.330 -0.116) 1.094 8.842 ( -0.827 -1.744 -1.733) 2.594 9.032 ( 0.053 -0.572 4.425) 4.462 9.073 ( -0.610 1.209 0.333) 1.395 9.114 ( 1.460 -0.222 1.431) 2.056 9.141 ( -1.989 -1.660 3.209) 4.124 9.229 ( 0.687 0.741 4.323) 4.439 9.277 ( 0.073 0.145 1.307) 1.317 9.377 ( 0.562 0.126 -3.762) 3.806 9.568 ( -0.356 -0.503 12.789) 12.804 9.757 ( -0.723 1.597 3.357) 3.787 9.805 ( 1.737 -0.412 4.362) 4.714 9.840 ( -0.424 -1.838 2.327) 2.995 9.910 ( -0.694 1.675 1.609) 2.424 9.922 ( 1.104 1.333 2.037) 2.673 9.967 ( -0.399 -0.497 1.021) 1.203 10.156 ( -1.345 -0.745 12.825) 12.917 10.172 ( 0.110 -0.703 11.816) 11.837 10.713 ( -0.240 -0.224 -1.819) 1.849 10.768 ( -0.466 -0.836 0.111) 0.963 11.176 ( 0.640 -0.190 -0.918) 1.135 11.212 ( 2.137 1.117 -0.800) 2.540 11.272 ( -2.363 -0.575 -2.180) 3.266 11.299 ( -0.204 -0.604 -2.121) 2.215 11.582 ( 0.274 0.267 -8.001) 8.010 12.275 ( 0.101 0.757 -7.254) 7.294 12.298 ( 0.283 0.026 -7.310) 7.315 12.747 ( 0.120 0.508 2.062) 2.127 12.770 ( 0.012 -0.046 2.256) 2.257 12.795 ( -0.179 -0.644 2.041) 2.148 12.839 ( -0.020 0.137 0.900) 0.911 13.651 ( 1.077 2.660 4.964) 5.734 13.762 ( -0.295 -1.561 2.979) 3.376 13.798 ( 0.590 1.483 3.708) 4.037 13.867 ( -0.899 -1.876 4.284) 4.762 14.068 ( 1.001 0.979 5.051) 5.241 14.491 ( -2.918 -0.028 -1.698) 3.376 14.570 ( 0.077 -2.366 -2.599) 3.515 14.617 ( 1.967 1.219 -0.524) 2.373 14.691 ( -3.428 -2.571 -1.184) 4.446 14.901 ( 0.658 -4.589 -1.018) 4.747 15.035 ( 0.175 1.434 -3.470) 3.758 15.138 ( -4.045 1.206 -2.427) 4.869 15.200 ( 1.055 0.034 2.249) 2.484 15.248 ( 2.398 -1.162 -0.379) 2.691 15.304 ( -1.045 -1.022 1.789) 2.310 15.364 ( 0.444 1.594 1.950) 2.557 15.446 ( -1.343 -2.724 0.399) 3.063 15.587 ( 1.600 -0.711 1.811) 2.519 15.638 ( -0.758 -0.259 1.099) 1.360 15.695 ( -0.232 1.285 2.866) 3.150 16.006 ( 0.111 1.785 0.824) 1.969 16.065 ( 1.548 1.647 -1.097) 2.513 16.172 ( -0.037 -0.698 1.306) 1.481 16.573 ( -0.529 0.529 0.604) 0.961 16.611 ( 0.408 -0.923 0.766) 1.267 16.707 ( 0.163 0.697 1.961) 2.087 17.250 ( 0.409 0.798 -2.271) 2.442 17.288 ( 0.132 -0.892 -1.619) 1.854 17.371 ( -0.564 -0.270 -6.318) 6.349 17.613 ( 0.004 0.789 -2.246) 2.380 17.636 ( 0.540 0.447 -1.861) 1.988 17.986 ( 0.240 0.504 -0.263) 0.617 ======================= Grid point 53 (16/34) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -13.983 -3.883 17.548) 22.772 1.093 ( -16.776 -4.106 5.439) 18.107 1.263 ( 10.294 8.641 16.689) 21.428 1.364 ( 8.326 6.221 5.978) 11.990 1.502 ( 10.482 -0.618 12.491) 16.318 1.591 ( 2.671 -3.929 -3.828) 6.101 1.624 ( 2.821 -3.836 -3.220) 5.748 1.706 ( 4.601 -2.387 0.267) 5.190 1.790 ( 0.696 -0.665 -2.372) 2.560 1.839 ( -0.499 -2.042 -4.441) 4.913 1.880 ( 3.608 -0.693 -2.833) 4.640 1.948 ( -9.550 -0.641 1.172) 9.643 1.964 ( -1.634 -1.765 0.639) 2.489 2.085 ( 0.077 3.692 -0.900) 3.801 2.183 ( -1.052 5.459 1.404) 5.734 2.222 ( -0.762 -0.935 0.955) 1.539 2.263 ( -2.567 5.975 2.904) 7.123 2.329 ( -3.177 -3.644 4.536) 6.629 2.351 ( -1.202 -5.040 4.487) 6.854 2.431 ( -1.660 -0.547 3.046) 3.512 2.492 ( 1.207 0.580 4.243) 4.449 2.503 ( 0.815 2.024 5.146) 5.589 2.530 ( 1.755 1.197 6.402) 6.746 2.577 ( 2.398 2.967 4.683) 6.039 2.632 ( 0.902 1.468 6.303) 6.535 2.672 ( 1.688 0.885 -0.731) 2.041 2.716 ( -0.197 -0.919 1.949) 2.164 2.785 ( 1.038 0.415 1.352) 1.754 2.856 ( 1.952 -0.665 2.714) 3.409 2.912 ( 1.212 1.625 1.276) 2.395 2.958 ( 2.470 -2.931 0.148) 3.836 3.017 ( 0.751 -0.957 0.519) 1.323 3.061 ( 1.845 -0.714 -0.305) 2.002 3.109 ( 4.192 0.964 -2.722) 5.091 3.180 ( 2.076 -2.830 0.565) 3.555 3.270 ( -1.035 -2.000 -1.337) 2.619 3.339 ( -5.435 -0.814 -3.823) 6.694 3.424 ( -0.661 -1.449 0.467) 1.660 3.483 ( 1.764 0.491 -0.923) 2.051 3.541 ( -2.157 1.878 0.424) 2.891 3.582 ( -4.471 4.454 3.138) 7.048 3.647 ( 1.815 -2.234 0.188) 2.885 3.686 ( 1.499 -2.422 2.590) 3.850 3.753 ( 0.476 -1.979 -1.033) 2.282 3.766 ( 2.102 1.407 0.612) 2.602 3.832 ( 0.881 -0.312 0.493) 1.057 3.885 ( -0.476 -3.118 2.044) 3.758 3.952 ( 2.484 -0.723 1.357) 2.921 4.047 ( -2.704 1.727 1.662) 3.613 4.098 ( -2.447 0.670 2.488) 3.553 4.114 ( -0.415 1.837 3.641) 4.099 4.170 ( -3.249 2.724 -3.058) 5.227 4.186 ( -5.740 3.435 -3.598) 7.596 4.276 ( -1.101 2.581 1.579) 3.220 4.312 ( -0.459 -1.019 -2.402) 2.649 4.483 ( -0.207 -3.550 -11.652) 12.182 4.508 ( 0.648 -0.860 -14.418) 14.458 4.854 ( -12.073 -0.469 -3.904) 12.697 4.991 ( -0.565 -1.195 -13.405) 13.470 5.001 ( -0.949 -0.092 -17.874) 17.900 5.048 ( 0.104 0.494 -18.072) 18.079 5.332 ( 11.605 4.757 -0.926) 12.576 5.398 ( 1.409 -3.075 -2.977) 4.506 6.526 ( -3.958 1.162 -2.162) 4.658 6.601 ( 1.769 -3.536 -2.094) 4.474 6.640 ( -0.579 0.051 11.136) 11.151 6.684 ( 1.271 -0.055 10.338) 10.416 6.769 ( 6.235 0.742 -0.342) 6.288 6.905 ( 0.812 0.138 8.336) 8.377 7.075 ( -6.483 1.854 -8.014) 10.473 7.192 ( 2.341 1.127 -3.048) 4.005 7.329 ( 4.198 -2.402 -10.860) 11.888 7.370 ( 2.075 -1.497 -9.316) 9.660 7.715 ( -1.962 0.155 -13.014) 13.162 7.744 ( -1.268 -0.090 -14.305) 14.362 8.056 ( -6.217 2.600 4.355) 8.024 8.200 ( -3.828 -0.102 3.612) 5.264 8.353 ( 4.931 -2.408 2.827) 6.173 8.385 ( -0.206 -0.264 5.761) 5.771 8.479 ( 0.310 0.802 4.738) 4.816 8.665 ( -2.613 0.756 -1.611) 3.161 8.797 ( 2.193 -0.330 -2.007) 2.991 8.824 ( 0.035 1.054 0.121) 1.062 9.032 ( 0.561 -0.388 4.311) 4.365 9.074 ( -0.679 1.183 1.037) 1.714 9.106 ( -0.307 -0.916 1.142) 1.496 9.154 ( 2.592 0.089 2.892) 3.885 9.235 ( -0.268 -0.627 3.747) 3.809 9.277 ( 0.154 -0.095 1.874) 1.883 9.374 ( -0.871 -0.208 -4.098) 4.195 9.566 ( 0.365 0.191 12.708) 12.714 9.761 ( -0.819 1.551 3.434) 3.856 9.797 ( -0.754 -1.471 4.328) 4.632 9.844 ( 1.781 -0.871 2.318) 3.050 9.906 ( -1.344 1.021 1.621) 2.340 9.932 ( -0.907 -0.202 1.499) 1.764 9.968 ( 0.943 -0.081 1.448) 1.730 10.151 ( 0.765 0.857 12.236) 12.289 10.176 ( 1.087 -0.457 12.911) 12.965 10.711 ( 0.122 0.210 -1.901) 1.916 10.766 ( 0.653 0.122 0.013) 0.664 11.175 ( -0.328 -0.530 -0.980) 1.162 11.205 ( -2.249 -0.805 -1.152) 2.652 11.275 ( 1.402 1.483 -1.765) 2.698 11.303 ( 1.318 -0.464 -2.110) 2.531 11.582 ( -0.443 -0.064 -8.014) 8.026 12.275 ( -0.687 0.282 -7.294) 7.332 12.297 ( -0.171 -0.230 -7.255) 7.261 12.752 ( -0.051 -0.184 2.164) 2.172 12.765 ( -0.404 0.310 2.178) 2.237 12.795 ( 0.547 -0.119 2.064) 2.139 12.840 ( -0.104 0.074 0.771) 0.781 13.649 ( -3.027 0.503 4.288) 5.273 13.754 ( 0.682 -0.007 3.553) 3.618 13.804 ( -1.298 -0.148 3.622) 3.851 13.868 ( 2.535 -0.238 4.535) 5.201 14.069 ( -1.352 -0.382 4.877) 5.075 14.502 ( 2.512 2.311 -1.175) 3.610 14.563 ( 1.427 -1.528 -2.844) 3.530 14.617 ( -2.236 -1.116 -0.732) 2.604 14.684 ( 3.267 2.415 -1.274) 4.257 14.904 ( 4.321 -3.434 -1.078) 5.624 15.047 ( -0.842 0.539 -2.675) 2.855 15.120 ( -0.052 3.347 -1.722) 3.764 15.210 ( -0.203 0.193 0.322) 0.427 15.258 ( 1.002 -3.255 0.887) 3.520 15.298 ( 1.192 0.306 0.800) 1.468 15.378 ( -0.544 -0.292 1.582) 1.698 15.434 ( 2.259 0.556 1.593) 2.820 15.585 ( -0.736 -1.562 1.691) 2.417 15.636 ( 0.367 0.715 0.729) 1.085 15.699 ( -0.379 0.542 2.982) 3.054 16.000 ( -2.302 1.135 0.799) 2.688 16.061 ( -2.638 -0.257 -1.048) 2.850 16.172 ( 0.470 -0.268 1.082) 1.209 16.574 ( -0.047 0.613 0.590) 0.852 16.615 ( 0.956 -0.969 0.824) 1.591 16.707 ( -0.640 0.184 2.041) 2.147 17.255 ( -0.860 -0.204 -3.001) 3.128 17.277 ( 0.033 0.140 -1.148) 1.157 17.378 ( 1.188 -0.116 -6.067) 6.183 17.611 ( -0.933 0.487 -2.281) 2.512 17.638 ( -0.512 -0.284 -1.831) 1.923 17.986 ( -0.560 0.046 -0.265) 0.621 ======================= Grid point 58 (17/34) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.000 -0.000 16.636) 16.636 1.222 ( 0.000 -0.000 18.894) 18.894 1.231 ( -0.000 0.000 17.475) 17.475 1.355 ( -0.000 -0.000 4.167) 4.167 1.388 ( -0.000 -0.000 2.387) 2.387 1.402 ( 0.000 0.000 1.564) 1.564 1.600 ( -0.000 -0.000 -3.526) 3.526 1.653 ( -0.000 -0.000 -1.723) 1.723 1.755 ( -0.000 -0.000 0.623) 0.623 1.841 ( -0.000 -0.000 -4.371) 4.371 1.870 ( -0.000 -0.000 -10.721) 10.721 1.900 ( 0.000 -0.000 -4.214) 4.214 2.103 ( -0.000 -0.000 1.748) 1.748 2.132 ( -0.000 -0.000 -1.402) 1.402 2.207 ( -0.000 -0.000 0.176) 0.176 2.252 ( -0.000 -0.000 5.488) 5.488 2.311 ( 0.000 0.000 4.073) 4.073 2.311 ( -0.000 -0.000 0.929) 0.929 2.379 ( -0.000 -0.000 4.126) 4.126 2.392 ( 0.000 0.000 2.797) 2.797 2.481 ( -0.000 -0.000 4.211) 4.211 2.533 ( -0.000 -0.000 9.600) 9.600 2.535 ( 0.000 -0.000 7.866) 7.866 2.603 ( -0.000 -0.000 7.414) 7.414 2.640 ( 0.000 -0.000 2.218) 2.218 2.653 ( -0.000 -0.000 2.443) 2.443 2.675 ( 0.000 0.000 -0.854) 0.854 2.769 ( -0.000 -0.000 -0.536) 0.536 2.832 ( -0.000 -0.000 4.854) 4.854 2.897 ( -0.000 -0.000 3.280) 3.280 2.911 ( 0.000 -0.000 4.217) 4.217 2.981 ( -0.000 0.000 -2.093) 2.093 3.047 ( -0.000 -0.000 -2.381) 2.381 3.096 ( -0.000 -0.000 -1.748) 1.748 3.145 ( -0.000 -0.000 -0.680) 0.680 3.261 ( -0.000 -0.000 -0.690) 0.690 3.397 ( -0.000 -0.000 -0.533) 0.533 3.418 ( 0.000 0.000 -3.700) 3.700 3.471 ( -0.000 -0.000 -2.863) 2.863 3.583 ( -0.000 -0.000 -1.254) 1.254 3.615 ( -0.000 -0.000 -1.290) 1.290 3.623 ( 0.000 -0.000 2.794) 2.794 3.715 ( -0.000 -0.000 0.017) 0.017 3.729 ( -0.000 -0.000 2.414) 2.414 3.764 ( -0.000 -0.000 2.970) 2.970 3.776 ( 0.000 0.000 4.261) 4.261 3.884 ( 0.000 -0.000 -0.498) 0.498 3.908 ( -0.000 -0.000 3.362) 3.362 4.101 ( 0.000 -0.000 3.058) 3.058 4.105 ( -0.000 0.000 4.912) 4.912 4.110 ( -0.000 -0.000 3.939) 3.939 4.258 ( -0.000 -0.000 -3.395) 3.395 4.279 ( 0.000 -0.000 -3.796) 3.796 4.281 ( -0.000 0.000 -2.976) 2.976 4.340 ( -0.000 -0.000 -12.267) 12.267 4.440 ( 0.000 -0.000 -9.334) 9.334 4.473 ( -0.000 0.000 -6.681) 6.681 4.972 ( -0.000 -0.000 -17.423) 17.423 4.977 ( -0.000 0.000 -13.355) 13.355 5.004 ( -0.000 -0.000 -18.043) 18.043 5.144 ( -0.000 -0.000 -1.974) 1.974 5.165 ( 0.000 0.000 -3.073) 3.073 5.371 ( -0.000 -0.000 -3.591) 3.591 6.537 ( -0.000 -0.000 -3.761) 3.761 6.631 ( -0.000 -0.000 0.868) 0.868 6.637 ( 0.000 0.000 4.746) 4.746 6.678 ( -0.000 -0.000 9.242) 9.242 6.684 ( 0.000 0.000 6.227) 6.227 6.899 ( -0.000 -0.000 7.893) 7.893 7.169 ( -0.000 -0.000 -3.969) 3.969 7.209 ( 0.000 0.000 -9.521) 9.521 7.216 ( -0.000 -0.000 -8.693) 8.693 7.345 ( -0.000 -0.000 -7.215) 7.215 7.732 ( -0.000 -0.000 -12.955) 12.955 7.753 ( -0.000 -0.000 -13.626) 13.626 8.209 ( -0.000 -0.000 0.973) 0.973 8.211 ( 0.000 0.000 2.318) 2.318 8.232 ( -0.000 -0.000 2.164) 2.164 8.392 ( -0.000 -0.000 6.525) 6.525 8.478 ( -0.000 -0.000 6.695) 6.695 8.698 ( -0.000 -0.000 -3.926) 3.926 8.770 ( -0.000 -0.000 -0.766) 0.766 8.833 ( -0.000 -0.000 0.274) 0.274 9.023 ( -0.000 -0.000 6.196) 6.196 9.093 ( -0.000 -0.000 1.227) 1.227 9.109 ( -0.000 -0.000 -0.112) 0.112 9.118 ( 0.000 -0.000 3.320) 3.320 9.247 ( -0.000 -0.000 2.875) 2.875 9.265 ( 0.000 -0.000 2.739) 2.739 9.380 ( -0.000 -0.000 -4.069) 4.069 9.563 ( -0.000 -0.000 12.276) 12.276 9.788 ( -0.000 -0.000 6.692) 6.692 9.800 ( -0.000 -0.000 1.853) 1.853 9.808 ( -0.000 0.000 2.089) 2.089 9.933 ( -0.000 -0.000 2.245) 2.245 9.939 ( -0.000 -0.000 0.983) 0.983 9.953 ( -0.000 -0.000 0.990) 0.990 10.154 ( 0.000 -0.000 10.923) 10.923 10.162 ( -0.000 -0.000 13.188) 13.188 10.712 ( -0.000 -0.000 -1.833) 1.833 10.760 ( -0.000 -0.000 0.146) 0.146 11.172 ( -0.000 -0.000 -1.471) 1.471 11.221 ( 0.000 -0.000 -1.318) 1.318 11.278 ( 0.000 0.000 -1.512) 1.512 11.284 ( -0.000 -0.000 -1.298) 1.298 11.585 ( -0.000 -0.000 -8.099) 8.099 12.285 ( 0.000 -0.000 -7.384) 7.384 12.296 ( -0.000 -0.000 -7.189) 7.189 12.752 ( -0.000 -0.000 2.234) 2.234 12.773 ( -0.000 -0.000 2.065) 2.065 12.785 ( 0.000 -0.000 2.665) 2.665 12.841 ( -0.000 -0.000 0.526) 0.526 13.707 ( -0.000 0.000 2.328) 2.328 13.720 ( 0.000 -0.000 3.333) 3.333 13.826 ( -0.000 -0.000 5.288) 5.288 13.833 ( 0.000 -0.000 4.874) 4.874 14.079 ( -0.000 -0.000 4.283) 4.283 14.510 ( -0.000 -0.000 -2.293) 2.293 14.528 ( 0.000 0.000 -1.897) 1.897 14.641 ( -0.000 -0.000 -1.370) 1.370 14.662 ( -0.000 -0.000 -0.981) 0.981 14.840 ( -0.000 -0.000 -0.961) 0.961 15.060 ( -0.000 -0.000 -4.002) 4.002 15.155 ( -0.000 -0.000 -2.543) 2.543 15.196 ( -0.000 -0.000 -0.688) 0.688 15.228 ( -0.000 -0.000 2.432) 2.432 15.288 ( -0.000 -0.000 1.369) 1.369 15.400 ( -0.000 -0.000 0.994) 0.994 15.401 ( 0.000 0.000 1.808) 1.808 15.582 ( -0.000 -0.000 1.549) 1.549 15.637 ( -0.000 -0.000 1.024) 1.024 15.707 ( -0.000 -0.000 3.685) 3.685 16.026 ( -0.000 -0.000 1.048) 1.048 16.085 ( -0.000 -0.000 -1.834) 1.834 16.162 ( -0.000 -0.000 0.478) 0.478 16.582 ( -0.000 -0.000 0.935) 0.935 16.597 ( -0.000 -0.000 1.165) 1.165 16.714 ( -0.000 -0.000 2.283) 2.283 17.262 ( -0.000 -0.000 -1.875) 1.875 17.274 ( -0.000 -0.000 -1.524) 1.524 17.368 ( -0.000 -0.000 -6.172) 6.172 17.623 ( -0.000 -0.000 -2.384) 2.384 17.640 ( -0.000 -0.000 -1.854) 1.854 17.992 ( -0.000 -0.000 -0.231) 0.231 ======================= Grid point 86 (18/34) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.000 0.000 19.455) 19.455 0.722 ( 0.000 0.000 18.719) 18.719 1.446 ( 0.000 0.000 -17.172) 17.172 1.467 ( 0.000 0.000 -17.396) 17.396 1.633 ( 0.000 0.000 31.402) 31.402 1.688 ( 0.000 0.000 -5.891) 5.891 1.691 ( 0.000 0.000 -6.729) 6.729 1.930 ( 0.000 0.000 -2.849) 2.849 1.959 ( 0.000 0.000 -4.478) 4.478 2.060 ( 0.000 0.000 -2.168) 2.168 2.087 ( 0.000 0.000 -3.240) 3.240 2.105 ( 0.000 0.000 10.723) 10.723 2.129 ( 0.000 0.000 3.338) 3.338 2.185 ( 0.000 0.000 0.881) 0.881 2.209 ( 0.000 0.000 1.057) 1.057 2.228 ( 0.000 0.000 4.399) 4.399 2.301 ( 0.000 0.000 1.129) 1.129 2.333 ( 0.000 0.000 19.511) 19.511 2.427 ( 0.000 0.000 1.067) 1.067 2.441 ( 0.000 0.000 15.071) 15.071 2.450 ( 0.000 0.000 -2.295) 2.295 2.466 ( 0.000 0.000 -0.546) 0.546 2.476 ( 0.000 0.000 -1.436) 1.436 2.604 ( 0.000 0.000 0.842) 0.842 2.626 ( 0.000 0.000 -0.816) 0.816 2.671 ( 0.000 0.000 -2.264) 2.264 2.743 ( 0.000 0.000 1.960) 1.960 2.805 ( 0.000 0.000 0.939) 0.939 2.947 ( 0.000 0.000 2.444) 2.444 2.979 ( 0.000 0.000 6.473) 6.473 3.129 ( 0.000 0.000 -0.712) 0.712 3.138 ( 0.000 0.000 -0.535) 0.535 3.236 ( 0.000 0.000 8.420) 8.420 3.295 ( 0.000 0.000 8.855) 8.855 3.315 ( 0.000 0.000 15.829) 15.829 3.470 ( 0.000 0.000 1.604) 1.604 3.482 ( 0.000 0.000 1.779) 1.779 3.512 ( 0.000 0.000 2.211) 2.211 3.515 ( 0.000 0.000 6.830) 6.830 3.527 ( 0.000 0.000 2.216) 2.216 3.615 ( 0.000 0.000 1.804) 1.804 3.615 ( 0.000 0.000 5.026) 5.026 3.642 ( 0.000 0.000 -0.469) 0.469 3.688 ( 0.000 0.000 -0.414) 0.414 3.712 ( 0.000 0.000 -2.198) 2.198 3.726 ( 0.000 0.000 -2.438) 2.438 3.808 ( 0.000 0.000 -3.395) 3.395 3.842 ( 0.000 0.000 0.972) 0.972 3.922 ( 0.000 0.000 -2.130) 2.130 4.009 ( 0.000 0.000 2.868) 2.868 4.022 ( 0.000 0.000 -7.650) 7.650 4.048 ( 0.000 0.000 1.312) 1.312 4.133 ( 0.000 0.000 1.329) 1.329 4.151 ( 0.000 0.000 -16.836) 16.836 4.188 ( 0.000 0.000 -0.965) 0.965 4.281 ( 0.000 0.000 -5.005) 5.005 4.325 ( 0.000 0.000 5.810) 5.810 4.367 ( 0.000 0.000 3.615) 3.615 4.519 ( 0.000 0.000 -19.550) 19.550 4.535 ( 0.000 0.000 -30.225) 30.225 4.630 ( 0.000 0.000 -22.389) 22.389 5.385 ( 0.000 0.000 2.227) 2.227 5.693 ( 0.000 0.000 -5.981) 5.981 6.455 ( 0.000 0.000 6.275) 6.275 6.652 ( 0.000 0.000 -4.597) 4.597 6.660 ( 0.000 0.000 -4.944) 4.944 6.841 ( 0.000 0.000 4.915) 4.915 6.924 ( 0.000 0.000 2.112) 2.112 7.032 ( 0.000 0.000 1.800) 1.800 7.086 ( 0.000 0.000 -11.163) 11.163 7.092 ( 0.000 0.000 -11.175) 11.175 7.236 ( 0.000 0.000 6.669) 6.669 7.374 ( 0.000 0.000 4.307) 4.307 7.392 ( 0.000 0.000 -8.138) 8.138 7.400 ( 0.000 0.000 -8.314) 8.314 8.041 ( 0.000 0.000 3.646) 3.646 8.063 ( 0.000 0.000 2.808) 2.808 8.371 ( 0.000 0.000 3.695) 3.695 8.460 ( 0.000 0.000 0.842) 0.842 8.566 ( 0.000 0.000 3.675) 3.675 8.655 ( 0.000 0.000 1.763) 1.763 8.871 ( 0.000 0.000 3.128) 3.128 8.950 ( 0.000 0.000 -0.569) 0.569 9.098 ( 0.000 0.000 1.242) 1.242 9.108 ( 0.000 0.000 0.179) 0.179 9.153 ( 0.000 0.000 -0.279) 0.279 9.181 ( 0.000 0.000 3.313) 3.313 9.207 ( 0.000 0.000 1.362) 1.362 9.299 ( 0.000 0.000 2.162) 2.162 9.376 ( 0.000 0.000 -0.841) 0.841 9.776 ( 0.000 0.000 1.027) 1.027 9.786 ( 0.000 0.000 0.573) 0.573 9.808 ( 0.000 0.000 7.157) 7.157 9.901 ( 0.000 0.000 2.800) 2.800 9.921 ( 0.000 0.000 4.193) 4.193 9.970 ( 0.000 0.000 3.061) 3.061 9.976 ( 0.000 0.000 1.953) 1.953 10.413 ( 0.000 0.000 12.225) 12.225 10.704 ( 0.000 0.000 -1.320) 1.320 10.706 ( 0.000 0.000 -1.362) 1.362 10.730 ( 0.000 0.000 -2.809) 2.809 11.124 ( 0.000 0.000 1.642) 1.642 11.146 ( 0.000 0.000 2.217) 2.217 11.255 ( 0.000 0.000 -4.832) 4.832 11.282 ( 0.000 0.000 -4.481) 4.481 11.348 ( 0.000 0.000 -9.507) 9.507 12.082 ( 0.000 0.000 -7.884) 7.884 12.111 ( 0.000 0.000 -8.930) 8.930 12.753 ( 0.000 0.000 1.269) 1.269 12.781 ( 0.000 0.000 -0.191) 0.191 12.839 ( 0.000 0.000 2.450) 2.450 12.868 ( 0.000 0.000 0.958) 0.958 13.659 ( 0.000 0.000 -0.337) 0.337 13.748 ( 0.000 0.000 1.527) 1.527 13.782 ( 0.000 0.000 0.477) 0.477 14.081 ( 0.000 0.000 3.207) 3.207 14.509 ( 0.000 0.000 -3.512) 3.512 14.587 ( 0.000 0.000 3.706) 3.706 14.674 ( 0.000 0.000 5.562) 5.562 14.761 ( 0.000 0.000 -4.376) 4.376 14.830 ( 0.000 0.000 -1.932) 1.932 14.901 ( 0.000 0.000 1.964) 1.964 15.156 ( 0.000 0.000 4.928) 4.928 15.242 ( 0.000 0.000 1.865) 1.865 15.250 ( 0.000 0.000 0.080) 0.080 15.256 ( 0.000 0.000 4.596) 4.596 15.271 ( 0.000 0.000 2.487) 2.487 15.294 ( 0.000 0.000 5.069) 5.069 15.413 ( 0.000 0.000 -2.297) 2.297 15.708 ( 0.000 0.000 -2.663) 2.663 15.723 ( 0.000 0.000 2.051) 2.051 15.739 ( 0.000 0.000 -7.219) 7.219 15.762 ( 0.000 0.000 -2.672) 2.672 16.120 ( 0.000 0.000 5.426) 5.426 16.403 ( 0.000 0.000 -1.632) 1.632 16.567 ( 0.000 0.000 0.228) 0.228 16.594 ( 0.000 0.000 -0.620) 0.620 16.646 ( 0.000 0.000 -0.260) 0.260 16.660 ( 0.000 0.000 -0.747) 0.747 17.236 ( 0.000 0.000 -1.675) 1.675 17.491 ( 0.000 0.000 -0.697) 0.697 17.536 ( 0.000 0.000 -1.999) 1.999 17.542 ( 0.000 0.000 -2.142) 2.142 17.938 ( 0.000 0.000 -0.591) 0.591 ======================= Grid point 87 (19/34) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 6.824 3.940 16.123) 17.945 0.813 ( 7.074 4.084 13.987) 16.197 1.357 ( -4.381 -2.529 -14.548) 15.403 1.509 ( 3.071 1.773 -17.253) 17.614 1.649 ( -1.973 -1.139 -3.949) 4.559 1.676 ( -2.145 -1.238 -6.596) 7.045 1.766 ( 9.195 5.309 25.879) 27.972 1.849 ( -5.195 -2.999 1.176) 6.113 1.898 ( -4.929 -2.846 -3.188) 6.524 2.029 ( -5.294 -3.057 1.353) 6.261 2.040 ( -5.558 -3.209 7.104) 9.574 2.054 ( -2.704 -1.561 -0.807) 3.225 2.146 ( -2.106 -1.216 3.343) 4.134 2.153 ( -0.267 -0.154 2.754) 2.771 2.182 ( -3.655 -2.110 2.133) 4.729 2.201 ( -1.937 -1.118 2.006) 3.004 2.307 ( 1.229 0.710 3.495) 3.772 2.329 ( -1.727 -0.997 2.327) 3.065 2.373 ( 2.050 1.183 10.677) 10.936 2.427 ( 0.108 0.063 0.906) 0.914 2.471 ( 4.968 2.868 5.832) 8.180 2.502 ( -0.476 -0.275 1.440) 1.541 2.581 ( 1.770 1.022 1.615) 2.605 2.619 ( 5.301 3.061 5.651) 8.331 2.643 ( 1.295 0.747 0.365) 1.539 2.743 ( 3.465 2.000 -3.332) 5.207 2.775 ( 2.485 1.435 -0.164) 2.874 2.840 ( 3.340 1.928 -1.702) 4.215 2.938 ( -0.120 -0.069 0.391) 0.415 2.970 ( -0.775 -0.447 9.899) 9.939 3.085 ( -2.370 -1.368 1.276) 3.020 3.135 ( -1.793 -1.035 0.568) 2.147 3.222 ( -1.789 -1.033 7.818) 8.087 3.231 ( -5.529 -3.192 15.789) 17.031 3.272 ( -1.486 -0.858 6.360) 6.587 3.345 ( -6.799 -3.926 3.086) 8.436 3.412 ( -5.139 -2.967 4.449) 7.416 3.469 ( -1.749 -1.010 1.901) 2.774 3.498 ( -3.725 -2.151 0.948) 4.404 3.558 ( 1.007 0.582 -0.629) 1.322 3.625 ( 1.639 0.946 4.563) 4.940 3.666 ( 0.647 0.373 -0.098) 0.753 3.680 ( 0.362 0.209 -0.850) 0.947 3.718 ( 4.965 2.867 -2.700) 6.337 3.740 ( 3.008 1.737 1.575) 3.814 3.749 ( 1.444 0.834 -2.567) 3.061 3.837 ( 0.472 0.272 -0.146) 0.564 3.891 ( 5.416 3.127 -1.890) 6.533 3.932 ( 0.603 0.348 -0.940) 1.170 3.985 ( -0.413 -0.239 1.183) 1.275 4.036 ( 0.679 0.392 -4.086) 4.161 4.100 ( -0.897 -0.518 -0.143) 1.045 4.139 ( 4.942 2.854 -3.598) 6.746 4.179 ( 1.855 1.071 -13.457) 13.627 4.221 ( 2.034 1.174 -0.964) 2.539 4.320 ( 0.305 0.176 5.192) 5.204 4.363 ( 1.569 0.906 -2.666) 3.223 4.384 ( 5.992 3.459 -3.074) 7.571 4.544 ( 2.047 1.182 -20.212) 20.349 4.557 ( 1.843 1.064 -23.126) 23.224 4.628 ( 0.502 0.290 -23.273) 23.281 5.380 ( -0.730 -0.421 1.964) 2.137 5.645 ( -4.372 -2.524 -4.642) 6.858 6.456 ( 0.289 0.167 4.306) 4.319 6.611 ( -3.081 -1.779 -4.348) 5.618 6.690 ( 2.374 1.371 -4.352) 5.143 6.850 ( 0.742 0.428 4.958) 5.032 6.902 ( -1.787 -1.032 -0.199) 2.073 6.988 ( -3.172 -1.831 4.246) 5.607 7.105 ( 0.783 0.452 -10.110) 10.150 7.112 ( 1.280 0.739 -10.505) 10.609 7.182 ( -3.665 -2.116 4.682) 6.311 7.336 ( -2.789 -1.610 3.520) 4.771 7.413 ( 1.634 0.943 -8.196) 8.411 7.440 ( 2.610 1.507 -8.021) 8.568 8.063 ( 1.574 0.909 3.405) 3.860 8.107 ( 3.928 2.268 2.941) 5.406 8.392 ( 1.659 0.958 3.058) 3.609 8.468 ( 0.430 0.249 0.894) 1.023 8.545 ( -1.897 -1.095 2.364) 3.223 8.649 ( -0.420 -0.242 0.586) 0.760 8.862 ( -0.526 -0.304 3.702) 3.752 8.930 ( -1.863 -1.076 0.296) 2.171 9.079 ( -1.539 -0.888 0.728) 1.920 9.096 ( -0.452 -0.261 1.480) 1.569 9.136 ( -0.234 -0.135 0.711) 0.761 9.221 ( 1.897 1.096 1.520) 2.667 9.226 ( 1.259 0.727 0.676) 1.604 9.298 ( 0.087 0.050 2.882) 2.883 9.360 ( -1.148 -0.663 -0.601) 1.455 9.778 ( 0.112 0.064 1.204) 1.211 9.791 ( 0.558 0.322 3.132) 3.197 9.828 ( 1.534 0.886 5.426) 5.708 9.914 ( 0.844 0.487 3.022) 3.175 9.918 ( 0.000 0.000 3.392) 3.392 9.964 ( -0.726 -0.419 1.808) 1.993 9.986 ( 0.912 0.527 3.790) 3.934 10.410 ( -0.157 -0.090 12.027) 12.028 10.573 ( -7.513 -4.338 3.501) 9.355 10.703 ( -0.300 -0.173 -1.110) 1.163 10.778 ( 0.941 0.543 -2.435) 2.666 11.139 ( 1.249 0.721 1.286) 1.932 11.156 ( 0.933 0.539 1.449) 1.806 11.248 ( -0.799 -0.461 -4.494) 4.588 11.261 ( -1.110 -0.641 -4.700) 4.872 11.371 ( 1.394 0.805 -9.308) 9.447 12.090 ( 0.708 0.409 -7.876) 7.918 12.117 ( 0.493 0.285 -8.848) 8.866 12.760 ( 0.622 0.359 1.556) 1.714 12.791 ( 0.818 0.472 0.021) 0.944 12.835 ( -0.406 -0.234 2.413) 2.459 12.871 ( 0.190 0.109 0.877) 0.904 13.669 ( 1.090 0.629 0.410) 1.324 13.780 ( 2.469 1.425 1.725) 3.332 13.809 ( 2.603 1.503 1.268) 3.263 14.051 ( -3.393 -1.959 3.747) 5.421 14.348 ( -10.219 -5.900 7.875) 14.187 14.555 ( -3.027 -1.748 -1.294) 3.727 14.639 ( -0.907 -0.524 3.581) 3.731 14.685 ( -5.574 -3.218 -2.159) 6.788 14.771 ( -2.757 -1.592 -2.891) 4.300 15.000 ( 1.029 0.594 -0.347) 1.238 15.059 ( -5.766 -3.329 2.377) 7.069 15.166 ( -2.398 -1.385 0.977) 2.937 15.214 ( -0.763 -0.441 1.895) 2.090 15.270 ( 0.854 0.493 -0.000) 0.986 15.319 ( 0.334 0.193 2.728) 2.756 15.369 ( 2.884 1.665 4.847) 5.881 15.469 ( 4.164 2.404 0.022) 4.808 15.634 ( -1.615 -0.932 -3.518) 3.981 15.661 ( -2.230 -1.288 -2.859) 3.848 15.790 ( -3.579 -2.067 0.182) 4.137 15.875 ( 6.723 3.882 -1.210) 7.857 15.988 ( -3.572 -2.062 2.892) 5.038 16.308 ( -2.933 -1.693 4.296) 5.470 16.576 ( -0.271 -0.156 0.079) 0.322 16.626 ( 0.240 0.139 0.027) 0.279 16.680 ( 1.820 1.050 0.241) 2.115 16.885 ( 14.124 8.155 -6.970) 17.737 17.231 ( -0.427 -0.246 -1.835) 1.900 17.441 ( -4.073 -2.351 -0.817) 4.773 17.546 ( 0.743 0.429 -1.896) 2.081 17.555 ( 1.135 0.655 -2.089) 2.466 17.948 ( 0.872 0.503 -0.492) 1.120 ======================= Grid point 88 (20/34) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 9.684 5.591 9.587) 14.729 1.006 ( 10.179 5.877 5.926) 13.163 1.330 ( 2.542 1.468 -9.569) 10.009 1.568 ( -4.639 -2.679 -3.637) 6.475 1.591 ( 1.732 1.000 -13.022) 13.175 1.610 ( -3.781 -2.183 -4.119) 6.003 1.682 ( -8.529 -4.924 4.832) 10.970 1.771 ( -6.649 -3.839 -2.241) 7.998 1.846 ( -6.880 -3.972 3.605) 8.724 1.907 ( -3.065 -1.770 -0.683) 3.605 1.991 ( 0.118 0.068 2.766) 2.769 2.034 ( -2.299 -1.328 9.749) 10.104 2.056 ( -4.058 -2.343 2.825) 5.471 2.090 ( -0.144 -0.083 7.527) 7.528 2.110 ( 5.382 3.108 7.121) 9.452 2.234 ( -2.380 -1.374 3.096) 4.139 2.293 ( 2.449 1.414 4.747) 5.525 2.361 ( 2.418 1.396 0.515) 2.839 2.418 ( 1.151 0.665 1.318) 1.872 2.479 ( 3.898 2.251 9.251) 10.288 2.523 ( 2.274 1.313 2.530) 3.646 2.572 ( -0.168 -0.097 3.717) 3.722 2.596 ( 3.264 1.884 -0.337) 3.784 2.639 ( -1.391 -0.803 1.796) 2.410 2.717 ( 3.373 1.948 11.529) 12.169 2.817 ( 1.232 0.711 -2.528) 2.901 2.827 ( 2.676 1.545 0.147) 3.094 2.882 ( -0.363 -0.209 2.347) 2.384 2.949 ( -1.502 -0.867 2.062) 2.694 2.963 ( 0.420 0.242 11.465) 11.475 3.036 ( -2.110 -1.218 2.021) 3.165 3.053 ( -3.413 -1.970 5.891) 7.088 3.141 ( -2.841 -1.640 8.467) 9.081 3.174 ( -2.618 -1.512 4.881) 5.742 3.197 ( -3.611 -2.085 3.782) 5.629 3.255 ( -0.629 -0.363 3.311) 3.390 3.309 ( -2.855 -1.648 1.506) 3.624 3.406 ( -4.016 -2.319 -4.498) 6.461 3.452 ( -0.336 -0.194 -2.486) 2.516 3.586 ( 0.970 0.560 -2.477) 2.718 3.658 ( 0.381 0.220 4.171) 4.194 3.665 ( 0.513 0.296 0.618) 0.856 3.670 ( -0.683 -0.395 2.081) 2.225 3.756 ( -0.301 -0.174 -0.466) 0.581 3.800 ( 1.870 1.080 -4.019) 4.562 3.813 ( 2.339 1.351 -0.034) 2.702 3.873 ( 2.506 1.447 1.697) 3.354 3.940 ( 0.801 0.462 -1.173) 1.493 3.987 ( 1.562 0.902 -0.270) 1.824 4.013 ( 3.631 2.096 -0.110) 4.194 4.039 ( 0.343 0.198 1.464) 1.517 4.128 ( 2.320 1.339 -7.685) 8.139 4.194 ( 0.209 0.121 -0.864) 0.897 4.208 ( 0.584 0.337 -7.023) 7.055 4.272 ( 2.165 1.250 -6.250) 6.731 4.333 ( 0.081 0.047 0.020) 0.095 4.372 ( 0.913 0.527 1.963) 2.228 4.518 ( 3.693 2.132 -19.516) 19.977 4.553 ( -1.543 -0.891 -22.752) 22.822 4.603 ( 1.958 1.131 -23.722) 23.829 4.756 ( 11.529 6.656 -4.187) 13.956 5.329 ( -4.871 -2.812 0.778) 5.678 5.519 ( -5.855 -3.380 -1.449) 6.914 6.463 ( -0.202 -0.116 -1.336) 1.356 6.573 ( 0.936 0.541 -1.663) 1.984 6.730 ( -0.143 -0.083 -1.707) 1.715 6.838 ( -2.390 -1.380 -1.507) 3.144 6.872 ( 0.087 0.050 3.155) 3.156 6.939 ( -0.319 -0.184 6.029) 6.040 7.079 ( -3.201 -1.848 -2.153) 4.278 7.116 ( -1.865 -1.077 -4.198) 4.719 7.144 ( 1.265 0.730 -6.786) 6.941 7.285 ( -1.366 -0.788 1.136) 1.944 7.460 ( 2.320 1.340 -8.475) 8.889 7.486 ( 1.447 0.835 -9.033) 9.186 8.109 ( 2.282 1.318 3.159) 4.114 8.198 ( 3.741 2.160 2.673) 5.080 8.429 ( 1.022 0.590 1.821) 2.170 8.446 ( -2.624 -1.515 2.472) 3.910 8.510 ( -0.438 -0.253 -2.170) 2.228 8.641 ( -0.277 -0.160 -0.967) 1.019 8.847 ( -1.174 -0.678 4.376) 4.581 8.886 ( -1.456 -0.841 2.712) 3.191 9.062 ( 0.007 0.004 0.325) 0.325 9.092 ( 0.392 0.226 1.957) 2.008 9.142 ( 0.580 0.335 0.996) 1.201 9.211 ( -1.754 -1.013 1.283) 2.398 9.277 ( 1.962 1.133 1.150) 2.540 9.297 ( -0.243 -0.140 1.552) 1.577 9.346 ( 0.050 0.029 0.684) 0.687 9.776 ( -0.167 -0.097 2.677) 2.684 9.807 ( 0.551 0.318 4.992) 5.032 9.864 ( 1.665 0.961 3.668) 4.141 9.907 ( -0.780 -0.450 1.708) 1.931 9.925 ( -0.382 -0.221 2.864) 2.898 9.968 ( 1.271 0.734 1.271) 1.941 10.005 ( 0.804 0.464 6.502) 6.568 10.411 ( 0.273 0.158 11.653) 11.657 10.429 ( -4.885 -2.821 8.320) 10.052 10.694 ( -0.440 -0.254 -0.492) 0.707 10.774 ( -0.846 -0.488 -1.231) 1.571 11.167 ( 0.888 0.513 0.072) 1.028 11.182 ( 1.276 0.737 -0.331) 1.510 11.221 ( -1.356 -0.783 -3.694) 4.012 11.250 ( 0.039 0.023 -3.112) 3.113 11.395 ( 0.713 0.412 -9.484) 9.520 12.108 ( 0.689 0.398 -7.858) 7.898 12.130 ( 0.613 0.354 -8.649) 8.678 12.779 ( 0.996 0.575 2.249) 2.526 12.811 ( 0.949 0.548 0.641) 1.270 12.823 ( -0.582 -0.336 2.084) 2.190 12.870 ( -0.335 -0.194 1.006) 1.078 13.708 ( 2.226 1.285 2.061) 3.295 13.831 ( 1.839 1.062 2.452) 3.244 13.884 ( 2.224 1.284 5.169) 5.771 13.941 ( -3.628 -2.095 3.294) 5.330 14.203 ( -3.428 -1.979 7.214) 8.229 14.475 ( -3.403 -1.965 -2.577) 4.699 14.566 ( -4.275 -2.468 -1.844) 5.270 14.625 ( -0.835 -0.482 1.510) 1.791 14.701 ( -3.564 -2.058 -2.872) 5.019 14.931 ( -2.349 -1.356 0.276) 2.726 14.998 ( -2.265 -1.308 -1.678) 3.107 15.101 ( -2.947 -1.701 -1.074) 3.568 15.241 ( 1.599 0.923 2.533) 3.134 15.293 ( 0.870 0.502 0.851) 1.317 15.310 ( 0.080 0.046 0.851) 0.856 15.409 ( 1.289 0.744 4.557) 4.794 15.487 ( -2.969 -1.714 -0.091) 3.430 15.634 ( -0.490 -0.283 -0.730) 0.924 15.656 ( -0.390 -0.225 -0.483) 0.660 15.666 ( -1.033 -0.596 -1.926) 2.265 15.986 ( 2.874 1.659 0.553) 3.364 16.029 ( 4.013 2.317 1.381) 4.836 16.253 ( -2.261 -1.305 3.173) 4.109 16.570 ( -0.207 -0.120 0.274) 0.364 16.631 ( 0.277 0.160 0.378) 0.495 16.727 ( 2.014 1.163 2.070) 3.114 17.121 ( 7.501 4.331 -6.618) 10.900 17.221 ( -0.449 -0.260 -2.332) 2.389 17.340 ( -4.579 -2.644 -1.499) 5.496 17.561 ( 0.517 0.298 -1.859) 1.953 17.584 ( 1.224 0.707 -2.044) 2.485 17.970 ( 0.907 0.523 -0.321) 1.095 ======================= Grid point 89 (21/34) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 2.679 1.547 0.609) 3.153 1.230 ( 7.520 4.342 -1.186) 8.764 1.360 ( -7.814 -4.512 4.734) 10.190 1.409 ( -5.655 -3.265 6.433) 9.166 1.484 ( 1.485 0.858 -0.329) 1.747 1.569 ( 0.689 0.398 -5.116) 5.177 1.662 ( 0.458 0.264 -6.339) 6.361 1.688 ( 1.715 0.990 -6.755) 7.039 1.718 ( -3.234 -1.867 -0.979) 3.860 1.891 ( 0.313 0.181 -1.812) 1.848 1.966 ( -0.115 -0.066 2.539) 2.542 1.982 ( 0.896 0.517 0.892) 1.366 2.051 ( 1.480 0.855 8.292) 8.467 2.088 ( 0.565 0.326 5.687) 5.724 2.184 ( -0.369 -0.213 4.462) 4.482 2.240 ( -0.770 -0.445 0.282) 0.933 2.291 ( -1.956 -1.129 7.195) 7.541 2.443 ( 1.706 0.985 -0.654) 2.076 2.482 ( 4.560 2.633 1.849) 5.580 2.507 ( -2.239 -1.292 6.258) 6.771 2.551 ( 0.667 0.385 5.769) 5.820 2.576 ( 0.592 0.342 5.600) 5.642 2.614 ( 1.734 1.001 4.382) 4.817 2.663 ( 1.681 0.971 0.834) 2.113 2.752 ( -1.992 -1.150 10.164) 10.421 2.768 ( -5.037 -2.908 6.229) 8.522 2.822 ( -0.011 -0.006 1.348) 1.348 2.893 ( 0.355 0.205 4.339) 4.359 2.910 ( 2.255 1.302 14.061) 14.300 2.965 ( -0.559 -0.323 8.464) 8.489 2.995 ( -0.492 -0.284 3.958) 3.999 3.002 ( -1.173 -0.677 2.878) 3.181 3.097 ( -2.089 -1.206 4.085) 4.744 3.155 ( -0.140 -0.081 5.574) 5.576 3.188 ( 2.742 1.583 -1.687) 3.587 3.257 ( -2.652 -1.531 -2.498) 3.951 3.290 ( 1.237 0.714 -1.281) 1.919 3.357 ( 1.677 0.968 -5.253) 5.598 3.448 ( -0.034 -0.020 -3.313) 3.313 3.596 ( 0.225 0.130 0.901) 0.938 3.621 ( -2.254 -1.301 2.411) 3.548 3.670 ( 0.481 0.278 -0.832) 1.001 3.693 ( 0.618 0.357 1.628) 1.777 3.753 ( 0.292 0.169 1.539) 1.575 3.807 ( -0.317 -0.183 -1.683) 1.722 3.841 ( 0.215 0.124 0.350) 0.429 3.901 ( -0.328 -0.190 -1.065) 1.130 3.973 ( 0.443 0.256 -0.067) 0.516 4.014 ( 1.817 1.049 -0.989) 2.319 4.048 ( 0.622 0.359 1.714) 1.859 4.083 ( 2.010 1.160 -3.411) 4.125 4.148 ( -0.568 -0.328 -4.482) 4.530 4.178 ( -1.724 -0.995 0.573) 2.071 4.217 ( 0.639 0.369 -4.000) 4.068 4.279 ( -2.214 -1.278 -5.942) 6.469 4.321 ( -0.584 -0.337 -6.827) 6.860 4.393 ( 0.456 0.263 3.985) 4.020 4.515 ( -1.442 -0.833 -24.912) 24.967 4.572 ( 1.554 0.897 -22.384) 22.456 4.624 ( 0.023 0.013 -21.887) 21.887 4.957 ( -1.423 -0.822 0.421) 1.696 5.223 ( 3.030 1.749 -1.296) 3.731 5.438 ( -1.840 -1.063 0.885) 2.302 6.453 ( -0.176 -0.102 -3.254) 3.260 6.645 ( 1.070 0.618 0.193) 1.250 6.664 ( -0.194 -0.112 -3.015) 3.023 6.818 ( -0.985 -0.569 0.403) 1.207 6.884 ( 1.446 0.835 7.594) 7.775 6.936 ( -1.436 -0.829 -0.138) 1.664 7.024 ( -1.196 -0.691 -0.382) 1.433 7.088 ( 0.672 0.388 -3.694) 3.774 7.171 ( 0.931 0.537 -6.841) 6.925 7.274 ( 0.141 0.082 -0.234) 0.285 7.490 ( 0.155 0.089 -9.426) 9.427 7.504 ( 0.025 0.015 -8.851) 8.851 8.128 ( -1.131 -0.653 3.878) 4.092 8.261 ( 0.868 0.501 2.288) 2.498 8.388 ( 0.243 0.140 0.348) 0.447 8.453 ( 0.426 0.246 1.128) 1.231 8.506 ( -0.417 -0.241 -1.996) 2.053 8.633 ( -0.526 -0.304 -0.997) 1.168 8.824 ( -0.414 -0.239 4.548) 4.573 8.870 ( -0.192 -0.111 3.776) 3.782 9.072 ( 0.707 0.408 -0.028) 0.816 9.106 ( 0.378 0.218 2.487) 2.525 9.157 ( -1.566 -0.904 1.717) 2.494 9.173 ( 1.436 0.829 2.060) 2.644 9.286 ( -0.476 -0.275 0.874) 1.032 9.306 ( 0.164 0.094 -1.893) 1.903 9.349 ( 0.052 0.030 3.025) 3.026 9.776 ( 0.250 0.144 5.175) 5.183 9.803 ( -0.850 -0.491 3.791) 3.916 9.894 ( 0.689 0.398 2.203) 2.343 9.899 ( 0.170 0.098 1.329) 1.344 9.916 ( -0.137 -0.079 3.329) 3.333 9.977 ( -0.604 -0.349 1.361) 1.530 10.026 ( 0.712 0.411 7.209) 7.256 10.368 ( -0.651 -0.376 9.701) 9.730 10.428 ( 1.230 0.710 11.201) 11.291 10.685 ( -0.323 -0.187 -0.097) 0.386 10.759 ( -0.255 -0.147 -0.689) 0.750 11.170 ( -0.487 -0.281 -0.975) 1.126 11.193 ( -0.969 -0.559 -1.999) 2.291 11.207 ( 0.807 0.466 -2.029) 2.233 11.259 ( 0.542 0.313 -2.418) 2.497 11.403 ( 0.048 0.028 -9.262) 9.262 12.115 ( -0.069 -0.040 -7.919) 7.919 12.139 ( 0.090 0.052 -8.472) 8.473 12.800 ( 0.794 0.459 2.637) 2.792 12.807 ( -0.876 -0.506 2.098) 2.329 12.828 ( 0.465 0.268 1.171) 1.288 12.858 ( -0.541 -0.312 0.836) 1.043 13.729 ( -1.297 -0.749 4.013) 4.284 13.839 ( 0.883 0.510 3.028) 3.195 13.877 ( -0.308 -0.178 4.633) 4.646 13.958 ( 0.664 0.383 4.055) 4.127 14.167 ( -0.394 -0.227 4.158) 4.183 14.443 ( 1.389 0.802 -0.900) 1.840 14.514 ( -0.425 -0.245 -3.581) 3.615 14.623 ( 0.809 0.467 -0.834) 1.252 14.631 ( -1.940 -1.120 -1.122) 2.506 14.929 ( 1.218 0.703 -2.240) 2.645 14.970 ( 0.454 0.262 -0.081) 0.531 15.061 ( -0.457 -0.264 -2.106) 2.171 15.246 ( -1.063 -0.614 2.198) 2.517 15.304 ( 1.023 0.591 0.080) 1.184 15.329 ( 0.115 0.066 2.906) 2.909 15.411 ( -1.993 -1.151 0.480) 2.351 15.454 ( 2.865 1.654 3.549) 4.852 15.606 ( -0.450 -0.260 -2.430) 2.485 15.632 ( -1.390 -0.802 -0.991) 1.886 15.700 ( 0.786 0.454 -0.757) 1.182 16.011 ( -0.517 -0.298 1.434) 1.554 16.087 ( 0.239 0.138 2.047) 2.066 16.216 ( -0.574 -0.331 2.351) 2.443 16.569 ( 0.141 0.082 0.253) 0.301 16.637 ( 0.158 0.091 0.427) 0.464 16.753 ( 0.185 0.107 2.852) 2.860 17.201 ( -1.906 -1.100 -3.918) 4.493 17.240 ( 3.816 2.203 -4.758) 6.485 17.261 ( -1.912 -1.104 -1.619) 2.737 17.566 ( -0.171 -0.099 -1.755) 1.766 17.600 ( 0.119 0.069 -2.089) 2.094 17.981 ( -0.006 -0.004 -0.237) 0.237 ======================= Grid point 91 (22/34) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -11.248 -6.494 5.132) 13.965 1.067 ( -12.099 -6.985 11.302) 17.970 1.360 ( -0.137 -0.079 -10.845) 10.846 1.413 ( 2.901 1.675 -11.567) 12.043 1.531 ( 4.957 2.862 -0.054) 5.724 1.657 ( -0.911 -0.526 -4.387) 4.511 1.726 ( 8.151 4.706 4.821) 10.575 1.773 ( 7.574 4.373 -0.854) 8.787 1.791 ( 7.218 4.167 -1.775) 8.522 1.925 ( 3.841 2.218 0.001) 4.435 1.985 ( -4.895 -2.826 13.376) 14.521 2.028 ( 3.563 2.057 0.474) 4.141 2.069 ( 4.290 2.477 3.946) 6.333 2.122 ( 0.628 0.363 1.227) 1.425 2.174 ( -1.583 -0.914 2.464) 3.068 2.200 ( 1.190 0.687 4.992) 5.178 2.259 ( -0.842 -0.486 10.881) 10.925 2.396 ( -4.299 -2.482 1.193) 5.106 2.421 ( -3.897 -2.250 1.339) 4.695 2.455 ( -3.734 -2.156 6.454) 7.762 2.550 ( -0.634 -0.366 1.125) 1.342 2.594 ( -2.279 -1.316 4.001) 4.789 2.638 ( -0.624 -0.360 1.617) 1.770 2.660 ( -0.118 -0.068 3.156) 3.159 2.724 ( -1.171 -0.676 -0.207) 1.368 2.767 ( 1.181 0.682 7.053) 7.184 2.803 ( -2.575 -1.487 4.144) 5.101 2.860 ( -2.645 -1.527 0.105) 3.056 2.940 ( 0.367 0.212 10.900) 10.908 2.957 ( 0.327 0.189 0.549) 0.666 3.035 ( 3.412 1.970 0.673) 3.997 3.058 ( 4.790 2.765 4.881) 7.377 3.082 ( 1.630 0.941 13.611) 13.741 3.202 ( 2.685 1.550 2.715) 4.120 3.208 ( 2.608 1.505 0.062) 3.012 3.239 ( 1.464 0.845 2.023) 2.636 3.310 ( 1.412 0.815 3.920) 4.245 3.434 ( 2.350 1.357 -2.569) 3.736 3.466 ( 2.918 1.685 -3.143) 4.608 3.583 ( -1.233 -0.712 4.576) 4.792 3.602 ( 0.419 0.242 3.064) 3.102 3.671 ( -0.384 -0.221 -2.687) 2.723 3.702 ( 0.316 0.182 -1.429) 1.475 3.756 ( -0.759 -0.438 1.578) 1.805 3.794 ( -1.748 -1.009 -2.773) 3.430 3.816 ( -1.788 -1.032 3.101) 3.725 3.867 ( -2.186 -1.262 -0.268) 2.538 3.957 ( -2.133 -1.231 -0.568) 2.527 4.009 ( -1.953 -1.128 -4.628) 5.148 4.056 ( -1.016 -0.587 -1.658) 2.031 4.102 ( -0.209 -0.121 -2.754) 2.764 4.118 ( -1.701 -0.982 2.001) 2.804 4.150 ( -2.136 -1.233 -1.474) 2.873 4.207 ( -1.886 -1.089 -2.454) 3.281 4.217 ( -0.803 -0.464 -11.365) 11.403 4.307 ( -0.612 -0.353 -1.473) 1.634 4.388 ( -0.716 -0.413 3.323) 3.425 4.484 ( -2.090 -1.206 -22.567) 22.695 4.581 ( -0.804 -0.464 -24.002) 24.020 4.621 ( -0.047 -0.027 -22.583) 22.583 4.736 ( -12.073 -6.971 -1.589) 14.031 5.387 ( 1.532 0.885 0.674) 1.894 5.467 ( 8.700 5.023 -1.651) 10.181 6.454 ( -0.043 -0.025 -0.445) 0.448 6.597 ( -0.244 -0.141 -2.685) 2.700 6.739 ( -1.029 -0.594 -0.655) 1.357 6.806 ( 3.069 1.772 -4.115) 5.431 6.886 ( -2.129 -1.229 2.984) 3.867 6.926 ( 2.121 1.224 7.858) 8.231 7.043 ( 2.917 1.684 -0.700) 3.440 7.125 ( 1.229 0.709 -6.936) 7.080 7.181 ( -0.024 -0.014 -5.584) 5.585 7.288 ( 1.292 0.746 0.602) 1.609 7.470 ( -2.106 -1.216 -8.336) 8.683 7.481 ( -1.621 -0.936 -8.952) 9.146 8.085 ( -1.972 -1.139 4.407) 4.960 8.209 ( -4.220 -2.437 2.263) 5.373 8.428 ( -0.544 -0.314 1.165) 1.323 8.484 ( 3.467 2.002 1.556) 4.295 8.490 ( -0.398 -0.230 -1.105) 1.197 8.625 ( 0.070 0.041 -0.393) 0.402 8.830 ( 0.789 0.456 4.340) 4.434 8.884 ( 1.614 0.932 2.702) 3.282 9.091 ( 0.922 0.532 0.142) 1.074 9.098 ( -0.890 -0.514 2.827) 3.008 9.121 ( -0.824 -0.476 0.770) 1.224 9.231 ( 2.632 1.520 2.020) 3.649 9.264 ( -1.563 -0.902 1.155) 2.143 9.290 ( -1.375 -0.794 -1.542) 2.213 9.350 ( 0.198 0.114 2.230) 2.242 9.782 ( -0.553 -0.319 4.948) 4.989 9.787 ( 0.228 0.132 2.842) 2.854 9.879 ( -1.643 -0.949 3.665) 4.127 9.911 ( 0.674 0.389 2.865) 2.969 9.919 ( -0.223 -0.129 1.780) 1.799 9.960 ( -0.403 -0.233 2.501) 2.544 10.021 ( -1.065 -0.615 4.744) 4.901 10.386 ( 1.549 0.895 10.673) 10.822 10.473 ( 3.426 1.978 9.216) 10.029 10.686 ( 0.427 0.246 -0.525) 0.720 10.764 ( 0.515 0.297 -0.745) 0.953 11.155 ( -0.787 -0.454 -0.072) 0.912 11.172 ( -0.933 -0.539 -0.086) 1.081 11.224 ( 0.822 0.475 -3.915) 4.028 11.266 ( 0.109 0.063 -3.474) 3.477 11.396 ( -0.735 -0.424 -9.057) 9.096 12.106 ( -0.692 -0.400 -7.959) 7.999 12.132 ( -0.612 -0.354 -8.575) 8.604 12.783 ( -1.164 -0.672 1.810) 2.254 12.808 ( -0.417 -0.241 1.450) 1.527 12.830 ( 0.080 0.046 2.097) 2.099 12.859 ( 0.470 0.272 0.728) 0.908 13.690 ( -1.480 -0.855 2.432) 2.973 13.834 ( -2.793 -1.612 2.363) 3.998 13.866 ( -0.871 -0.503 5.281) 5.376 13.974 ( 2.453 1.416 3.002) 4.128 14.189 ( 3.295 1.902 6.896) 7.876 14.516 ( 2.371 1.369 -2.763) 3.890 14.547 ( 4.714 2.722 -1.101) 5.553 14.611 ( 0.815 0.470 0.599) 1.115 14.688 ( 3.975 2.295 -1.522) 4.836 14.964 ( 2.543 1.468 -1.469) 3.283 15.019 ( 3.128 1.806 -0.533) 3.651 15.089 ( 2.884 1.665 -1.327) 3.585 15.217 ( -1.186 -0.685 1.544) 2.064 15.299 ( -2.149 -1.241 0.227) 2.492 15.331 ( 0.732 0.422 1.668) 1.869 15.391 ( -0.499 -0.288 3.089) 3.142 15.529 ( 0.513 0.296 1.473) 1.588 15.578 ( 0.146 0.084 -0.609) 0.632 15.654 ( 3.741 2.160 -0.276) 4.329 15.696 ( 0.063 0.036 -2.603) 2.604 15.966 ( -3.565 -2.058 1.211) 4.291 16.031 ( -4.411 -2.547 1.980) 5.464 16.237 ( 1.987 1.147 3.456) 4.148 16.577 ( 0.487 0.281 0.064) 0.566 16.636 ( -0.253 -0.146 0.026) 0.294 16.733 ( -1.874 -1.082 2.053) 2.983 17.111 ( -6.815 -3.935 -6.114) 9.965 17.232 ( -0.430 -0.248 -2.477) 2.526 17.338 ( 4.729 2.730 -1.886) 5.777 17.556 ( -0.619 -0.357 -1.690) 1.834 17.588 ( -1.116 -0.644 -2.114) 2.475 17.969 ( -0.906 -0.523 -0.318) 1.094 ======================= Grid point 92 (23/34) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -7.170 -4.139 13.209) 15.589 0.829 ( -8.726 -5.038 16.499) 19.332 1.398 ( 3.248 1.875 -14.458) 14.937 1.442 ( 0.802 0.463 -15.876) 15.903 1.647 ( 4.131 2.385 -4.056) 6.261 1.661 ( 1.367 0.789 -4.844) 5.095 1.770 ( -8.858 -5.114 25.955) 27.898 1.869 ( 4.505 2.601 -1.707) 5.475 1.899 ( 3.598 2.078 -2.455) 4.826 1.995 ( 7.909 4.567 2.303) 9.419 2.066 ( 4.112 2.374 1.047) 4.862 2.078 ( 0.227 0.131 1.190) 1.219 2.121 ( 3.696 2.134 3.412) 5.465 2.159 ( 1.343 0.775 1.588) 2.219 2.196 ( -0.163 -0.094 0.168) 0.252 2.228 ( -0.339 -0.196 4.821) 4.837 2.267 ( 4.405 2.543 9.586) 10.852 2.343 ( 0.987 0.570 5.568) 5.684 2.368 ( -1.979 -1.143 2.925) 3.711 2.398 ( -0.909 -0.525 0.465) 1.148 2.466 ( -3.722 -2.149 8.354) 9.395 2.562 ( -3.936 -2.272 -1.204) 4.702 2.587 ( -1.261 -0.728 2.828) 3.181 2.624 ( -5.669 -3.273 1.885) 6.812 2.649 ( -2.564 -1.480 0.595) 3.019 2.725 ( -2.340 -1.351 2.849) 3.927 2.781 ( -2.783 -1.607 -3.961) 5.101 2.811 ( -0.311 -0.180 0.395) 0.534 2.934 ( 0.626 0.361 1.206) 1.406 2.979 ( 0.096 0.055 8.448) 8.448 3.090 ( 2.042 1.179 1.031) 2.574 3.120 ( 2.808 1.621 2.307) 3.979 3.211 ( 6.227 3.595 14.051) 15.784 3.236 ( 0.076 0.044 5.042) 5.043 3.285 ( 2.231 1.288 7.099) 7.552 3.330 ( 7.535 4.350 2.861) 9.159 3.400 ( 5.905 3.409 5.249) 8.605 3.475 ( 2.166 1.251 3.233) 4.088 3.529 ( 1.578 0.911 -0.505) 1.890 3.551 ( -1.829 -1.056 3.496) 4.085 3.620 ( 0.825 0.476 2.124) 2.327 3.661 ( -0.014 -0.008 0.913) 0.913 3.689 ( -2.111 -1.219 -1.932) 3.110 3.701 ( -4.485 -2.589 -0.949) 5.265 3.726 ( -2.108 -1.217 -1.081) 2.663 3.783 ( -2.589 -1.495 -1.623) 3.401 3.839 ( -0.383 -0.221 1.229) 1.306 3.870 ( -4.493 -2.594 -2.787) 5.889 3.949 ( -2.619 -1.512 -1.573) 3.409 4.019 ( -2.593 -1.497 -3.665) 4.732 4.060 ( -1.771 -1.022 -2.221) 3.019 4.084 ( -2.091 -1.207 1.329) 2.756 4.114 ( 0.503 0.291 -0.324) 0.665 4.177 ( -1.894 -1.094 -14.429) 14.593 4.207 ( -0.569 -0.328 -1.645) 1.772 4.309 ( 0.724 0.418 3.555) 3.652 4.367 ( -2.780 -1.605 0.199) 3.217 4.385 ( -4.712 -2.720 -5.170) 7.505 4.548 ( -2.442 -1.410 -20.348) 20.543 4.558 ( -2.579 -1.489 -22.534) 22.729 4.627 ( 0.151 0.087 -22.856) 22.856 5.386 ( -0.207 -0.120 1.977) 1.991 5.639 ( 5.211 3.008 -4.728) 7.652 6.453 ( 0.090 0.052 4.305) 4.306 6.629 ( 2.209 1.275 -4.634) 5.289 6.680 ( -2.452 -1.416 -4.108) 4.989 6.851 ( -0.967 -0.558 4.839) 4.966 6.891 ( 3.062 1.768 -0.670) 3.598 6.984 ( 3.085 1.781 4.426) 5.681 7.103 ( 0.275 0.159 -7.580) 7.586 7.118 ( -1.367 -0.789 -10.390) 10.509 7.188 ( 2.132 1.231 2.163) 3.277 7.336 ( 2.678 1.546 3.222) 4.466 7.420 ( -1.931 -1.115 -8.076) 8.378 7.436 ( -2.481 -1.432 -7.661) 8.179 8.055 ( -0.810 -0.468 3.928) 4.038 8.110 ( -4.151 -2.397 2.723) 5.513 8.393 ( -1.785 -1.031 2.905) 3.562 8.470 ( -0.759 -0.438 0.561) 1.040 8.550 ( 1.506 0.870 2.757) 3.260 8.643 ( 1.145 0.661 0.620) 1.461 8.855 ( 1.298 0.749 3.632) 3.929 8.929 ( 1.938 1.119 0.379) 2.270 9.087 ( 0.517 0.298 1.555) 1.665 9.102 ( -0.255 -0.147 0.847) 0.897 9.127 ( 1.332 0.769 0.782) 1.725 9.221 ( -2.283 -1.318 1.955) 3.281 9.236 ( -1.926 -1.112 -0.085) 2.225 9.288 ( 1.073 0.619 2.372) 2.676 9.363 ( 0.871 0.503 -0.102) 1.011 9.774 ( -0.006 -0.003 2.405) 2.405 9.789 ( -0.144 -0.083 2.181) 2.188 9.834 ( -2.085 -1.204 5.443) 5.951 9.909 ( -0.485 -0.280 2.085) 2.159 9.919 ( 0.098 0.057 4.080) 4.082 9.964 ( 0.533 0.308 2.206) 2.290 9.991 ( -1.350 -0.780 3.286) 3.637 10.408 ( 0.479 0.276 11.943) 11.955 10.588 ( 6.403 3.697 3.205) 8.059 10.699 ( 0.588 0.340 -1.099) 1.292 10.769 ( -0.464 -0.268 -1.932) 2.005 11.136 ( -0.867 -0.500 1.148) 1.523 11.154 ( -0.664 -0.383 1.479) 1.666 11.245 ( 0.960 0.554 -4.572) 4.705 11.269 ( 0.353 0.204 -4.759) 4.776 11.371 ( -1.426 -0.823 -9.140) 9.287 12.090 ( -0.637 -0.368 -7.913) 7.947 12.118 ( -0.584 -0.337 -8.823) 8.849 12.761 ( -0.725 -0.418 1.479) 1.699 12.791 ( -0.802 -0.463 0.073) 0.928 12.836 ( 0.271 0.156 2.510) 2.529 12.867 ( 0.191 0.110 0.849) 0.877 13.667 ( -0.716 -0.413 0.440) 0.937 13.775 ( -2.182 -1.260 1.765) 3.076 13.811 ( -2.651 -1.531 1.432) 3.379 14.054 ( 2.842 1.641 3.548) 4.832 14.343 ( 10.826 6.250 7.725) 14.695 14.566 ( 2.179 1.258 -1.307) 2.835 14.615 ( 1.976 1.141 4.294) 4.862 14.692 ( 5.208 3.007 -3.130) 6.780 14.769 ( 3.078 1.777 -1.838) 4.001 15.005 ( -1.467 -0.847 -0.294) 1.719 15.104 ( 4.404 2.543 1.298) 5.249 15.159 ( 3.055 1.764 1.400) 3.795 15.211 ( 1.191 0.688 0.963) 1.678 15.246 ( -1.596 -0.922 0.331) 1.873 15.333 ( -0.950 -0.548 2.934) 3.133 15.364 ( -2.595 -1.498 4.373) 5.301 15.462 ( -3.708 -2.141 0.107) 4.284 15.637 ( 3.090 1.784 -3.193) 4.788 15.659 ( 0.830 0.479 -2.295) 2.487 15.820 ( 2.223 1.284 -2.305) 3.450 15.860 ( -5.737 -3.312 -0.354) 6.634 15.971 ( 4.383 2.531 4.278) 6.627 16.293 ( 3.413 1.970 4.818) 6.224 16.586 ( 0.149 0.086 -0.162) 0.236 16.630 ( -0.219 -0.127 -0.327) 0.414 16.684 ( -2.139 -1.235 0.340) 2.494 16.881 ( -14.198 -8.197 -6.909) 17.791 17.232 ( 0.283 0.164 -1.868) 1.896 17.440 ( 4.093 2.363 -0.845) 4.801 17.543 ( -0.508 -0.293 -1.841) 1.932 17.559 ( -1.324 -0.764 -2.120) 2.614 17.948 ( -0.866 -0.500 -0.491) 1.114 ======================= Grid point 94 (24/34) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 5.508 10.798 7.810) 14.419 0.974 ( 4.238 11.882 12.036) 17.436 1.333 ( -1.305 0.561 -12.304) 12.385 1.507 ( 5.629 -1.614 -13.943) 15.122 1.595 ( 0.182 -5.585 -2.206) 6.008 1.639 ( -1.796 0.116 -5.416) 5.708 1.766 ( -5.827 -4.582 1.286) 7.524 1.807 ( -2.758 -7.196 3.281) 8.376 1.857 ( -1.377 -6.353 4.487) 7.899 1.925 ( -5.367 -4.156 7.745) 10.299 1.970 ( -3.756 -6.298 -1.717) 7.531 2.000 ( 1.422 1.592 13.960) 14.123 2.043 ( -3.214 -7.763 1.758) 8.584 2.102 ( -0.546 2.334 1.908) 3.064 2.177 ( -0.337 0.445 2.808) 2.863 2.264 ( -0.003 3.314 2.146) 3.948 2.320 ( -2.679 -0.770 0.907) 2.932 2.343 ( 5.170 1.016 6.791) 8.595 2.378 ( 1.200 3.257 5.509) 6.511 2.458 ( 3.468 2.780 4.167) 6.093 2.503 ( -0.687 3.583 2.646) 4.507 2.568 ( -0.304 1.669 1.222) 2.091 2.603 ( -0.447 1.969 2.185) 2.975 2.662 ( 0.179 0.417 2.614) 2.653 2.705 ( 0.871 4.316 8.341) 9.432 2.779 ( 2.882 1.374 0.989) 3.342 2.817 ( 1.685 2.134 -1.336) 3.029 2.866 ( 3.124 1.535 -1.943) 3.986 2.944 ( 0.426 0.191 6.438) 6.455 2.964 ( 0.010 -0.424 4.220) 4.241 3.056 ( -1.841 -1.869 1.974) 3.283 3.084 ( -1.202 -3.011 6.951) 7.670 3.120 ( -0.664 -5.248 8.836) 10.298 3.203 ( -3.677 -3.563 5.888) 7.803 3.242 ( -1.998 -3.870 4.527) 6.282 3.261 ( -0.462 -0.849 1.254) 1.583 3.290 ( -3.259 -7.519 6.059) 10.192 3.434 ( -1.625 -1.916 -0.547) 2.571 3.473 ( -3.657 -2.668 -5.016) 6.757 3.564 ( 0.295 0.231 0.214) 0.431 3.616 ( 1.988 0.021 3.225) 3.789 3.671 ( 0.701 -0.007 1.825) 1.955 3.709 ( -1.422 1.753 1.746) 2.853 3.748 ( 1.338 0.893 -1.166) 1.987 3.789 ( 1.386 3.457 -1.567) 4.041 3.815 ( 2.362 1.029 0.910) 2.732 3.867 ( 0.817 2.727 0.123) 2.849 3.932 ( 1.903 3.771 -2.025) 4.685 3.973 ( -0.922 2.104 -4.238) 4.821 4.034 ( -0.034 3.957 1.481) 4.225 4.066 ( -0.591 2.714 -1.710) 3.262 4.103 ( 0.635 1.115 -3.455) 3.685 4.169 ( 2.790 0.469 -2.670) 3.890 4.207 ( 0.499 1.254 -11.186) 11.267 4.228 ( 2.674 -0.546 -2.012) 3.391 4.318 ( 1.454 0.186 1.976) 2.460 4.378 ( -0.168 1.038 1.038) 1.478 4.481 ( 3.398 3.680 -18.233) 18.908 4.569 ( -0.158 1.013 -23.605) 23.627 4.606 ( -0.493 1.998 -21.924) 22.020 4.681 ( 6.424 8.725 -6.816) 12.801 5.375 ( -2.072 0.005 1.478) 2.545 5.536 ( -3.390 -9.084 -2.789) 10.089 6.473 ( 1.783 1.694 1.799) 3.047 6.555 ( -3.411 -3.267 -4.304) 6.390 6.738 ( 1.177 2.564 -1.613) 3.250 6.845 ( -0.589 -3.045 -0.596) 3.159 6.875 ( 0.828 1.270 0.793) 1.711 6.943 ( -0.937 -2.042 7.462) 7.793 7.067 ( -1.126 -4.231 -2.932) 5.270 7.128 ( -0.048 -0.422 -7.747) 7.759 7.159 ( -2.157 0.056 -3.860) 4.423 7.297 ( -1.131 -1.713 2.062) 2.910 7.452 ( 1.213 2.828 -8.682) 9.211 7.477 ( 1.287 1.967 -8.390) 8.713 8.089 ( 2.382 2.023 3.846) 4.955 8.177 ( 1.976 4.320 2.368) 5.309 8.420 ( 0.784 1.554 1.852) 2.542 8.465 ( -1.899 -1.520 1.636) 2.931 8.514 ( -0.740 -1.633 -0.463) 1.851 8.637 ( 0.543 -0.533 -0.433) 0.876 8.844 ( 0.229 -1.254 4.261) 4.447 8.895 ( -1.167 -2.097 2.033) 3.145 9.079 ( -0.938 0.971 1.133) 1.762 9.094 ( -0.373 0.061 1.320) 1.373 9.126 ( 0.829 -0.596 0.906) 1.365 9.230 ( -1.561 -0.145 0.178) 1.578 9.262 ( 1.597 1.453 1.870) 2.857 9.295 ( 1.013 0.320 1.719) 2.021 9.345 ( -0.735 -0.634 0.575) 1.128 9.781 ( 0.106 0.244 4.024) 4.032 9.797 ( 1.093 0.462 2.265) 2.557 9.851 ( -0.266 0.802 4.840) 4.913 9.917 ( 0.289 0.356 2.427) 2.470 9.930 ( 0.480 0.726 2.833) 2.964 9.954 ( -0.005 -0.405 1.896) 1.938 10.007 ( 0.079 1.377 4.740) 4.937 10.402 ( 0.195 -1.019 11.395) 11.442 10.478 ( -4.384 -4.389 7.633) 9.836 10.694 ( 0.107 -0.547 -0.616) 0.831 10.773 ( 0.135 -0.838 -1.249) 1.510 11.152 ( 0.617 0.282 0.068) 0.682 11.168 ( 0.910 0.653 0.355) 1.175 11.238 ( -0.090 -0.110 -3.950) 3.952 11.256 ( -0.898 -0.063 -3.532) 3.645 11.390 ( 0.459 0.882 -9.351) 9.404 12.103 ( 0.591 0.849 -7.915) 7.983 12.127 ( 0.254 0.661 -8.664) 8.693 12.775 ( 0.455 1.075 1.912) 2.240 12.805 ( 0.591 0.887 0.620) 1.233 12.829 ( -0.392 -0.276 2.272) 2.322 12.867 ( 0.226 -0.527 0.899) 1.066 13.689 ( 1.488 1.364 1.667) 2.618 13.818 ( 1.635 2.669 2.165) 3.806 13.861 ( 2.021 2.746 3.774) 5.086 13.981 ( -3.660 -4.282 3.988) 6.902 14.220 ( -2.340 -5.261 8.176) 10.000 14.515 ( -2.968 -1.883 -3.377) 4.875 14.588 ( -2.038 -6.123 -0.302) 6.460 14.614 ( -0.478 -1.298 1.459) 2.010 14.722 ( -1.522 -3.318 -2.607) 4.485 14.962 ( -3.307 -5.099 -0.479) 6.096 15.023 ( -3.345 -0.513 0.349) 3.402 15.159 ( -0.583 -1.823 -0.081) 1.916 15.175 ( 0.894 -2.097 -1.670) 2.826 15.246 ( -0.456 1.230 0.942) 1.615 15.371 ( -0.354 0.804 3.927) 4.024 15.383 ( 1.840 1.090 3.074) 3.745 15.518 ( -0.003 2.231 0.720) 2.344 15.603 ( -0.052 -3.572 -0.415) 3.596 15.649 ( 0.005 0.753 -2.032) 2.167 15.712 ( -3.446 -4.035 -1.266) 5.455 15.960 ( 3.874 4.415 0.673) 5.912 16.002 ( 2.154 3.687 1.536) 4.537 16.251 ( -1.025 -3.250 3.572) 4.937 16.588 ( -0.024 0.484 0.444) 0.657 16.622 ( -0.351 -0.055 0.029) 0.357 16.720 ( 1.080 2.464 1.613) 3.137 17.069 ( 5.366 8.749 -6.909) 12.372 17.227 ( -0.313 0.009 -2.231) 2.253 17.367 ( -2.745 -4.818 -1.374) 5.713 17.557 ( 0.754 0.698 -1.794) 2.067 17.578 ( 0.485 1.336 -2.093) 2.530 17.964 ( 0.614 1.050 -0.365) 1.269 ======================= Grid point 95 (25/34) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 5.284 10.722 3.415) 12.432 1.173 ( 6.797 10.866 2.845) 13.129 1.397 ( 4.023 5.077 -2.748) 7.036 1.484 ( -6.681 -4.993 0.313) 8.346 1.537 ( -5.533 -3.181 1.782) 6.626 1.601 ( -5.854 -2.992 -1.923) 6.849 1.635 ( -0.409 -0.534 -4.357) 4.409 1.685 ( -0.497 -3.481 -4.203) 5.480 1.759 ( 0.015 -6.805 1.332) 6.934 1.776 ( -0.230 -8.205 2.800) 8.673 1.864 ( -1.422 -5.719 0.439) 5.909 1.922 ( 1.246 -9.140 0.103) 9.225 2.085 ( -0.685 3.595 3.766) 5.251 2.167 ( -0.021 3.424 3.999) 5.264 2.186 ( 0.725 2.401 3.801) 4.554 2.251 ( -1.956 1.997 1.711) 3.278 2.343 ( 4.265 1.660 2.398) 5.167 2.391 ( -1.875 2.232 4.762) 5.583 2.429 ( 1.196 -0.156 2.951) 3.188 2.514 ( 3.407 0.685 5.269) 6.311 2.548 ( 0.004 2.827 4.053) 4.941 2.579 ( 1.501 2.801 4.928) 5.864 2.628 ( -0.406 0.681 2.186) 2.325 2.670 ( 0.062 3.390 1.788) 3.833 2.754 ( 1.837 1.218 11.943) 12.145 2.806 ( 0.062 -1.337 0.870) 1.596 2.833 ( -2.769 -1.519 6.196) 6.954 2.889 ( -0.103 0.431 7.410) 7.423 2.927 ( -2.173 0.263 10.386) 10.614 2.959 ( -0.039 -0.259 4.361) 4.369 3.010 ( -0.779 -1.866 6.527) 6.833 3.029 ( -2.492 -1.504 4.107) 5.034 3.086 ( -0.824 -2.999 4.009) 5.074 3.143 ( 0.107 -3.335 6.382) 7.202 3.163 ( 0.270 -0.345 1.401) 1.468 3.230 ( 1.756 -2.792 -0.869) 3.411 3.276 ( 0.854 0.919 -1.824) 2.214 3.374 ( -3.461 -1.229 -6.518) 7.481 3.418 ( 0.818 -3.142 -4.497) 5.547 3.572 ( 0.895 -1.204 -0.528) 1.590 3.633 ( 0.269 -1.456 1.269) 1.950 3.668 ( -0.881 0.920 0.983) 1.609 3.714 ( -0.344 2.468 2.584) 3.590 3.782 ( 0.574 1.623 1.382) 2.208 3.795 ( -0.688 0.263 0.784) 1.076 3.859 ( -0.101 0.702 1.258) 1.444 3.895 ( 1.513 0.913 1.653) 2.420 3.970 ( 0.280 -0.801 -1.837) 2.023 4.005 ( 0.932 5.582 -3.971) 6.913 4.065 ( -0.732 2.774 -0.070) 2.870 4.097 ( 0.159 2.843 -3.502) 4.513 4.143 ( 1.838 0.731 -7.316) 7.579 4.179 ( 0.081 -0.964 -0.378) 1.038 4.209 ( -0.263 -0.958 -4.475) 4.584 4.262 ( 1.690 -1.533 -4.297) 4.865 4.338 ( -0.210 0.779 -2.314) 2.451 4.388 ( 0.421 0.535 -1.204) 1.383 4.542 ( 0.153 0.567 -20.976) 20.984 4.557 ( -0.126 1.342 -21.911) 21.952 4.616 ( 0.488 -0.401 -23.310) 23.318 4.931 ( 8.954 11.188 0.002) 14.330 5.273 ( -8.317 -3.421 -0.158) 8.994 5.418 ( -0.007 -6.531 0.003) 6.531 6.475 ( -2.291 0.305 -3.317) 4.043 6.563 ( 5.722 0.311 -0.619) 5.764 6.695 ( -3.992 -3.701 -1.783) 5.728 6.851 ( 0.443 2.254 3.446) 4.141 6.881 ( -0.881 0.536 6.738) 6.817 6.955 ( 0.963 2.573 -1.830) 3.301 7.009 ( -0.349 -4.176 -2.439) 4.849 7.092 ( -2.297 -1.579 -3.848) 4.752 7.136 ( 1.127 -2.328 -5.708) 6.266 7.280 ( -0.276 0.262 0.604) 0.714 7.498 ( 0.632 2.065 -9.264) 9.512 7.504 ( 0.412 0.955 -8.864) 8.925 8.155 ( 0.713 3.717 3.251) 4.989 8.240 ( 2.313 1.952 1.960) 3.606 8.374 ( -2.256 -5.503 1.045) 6.039 8.447 ( 0.407 0.667 1.166) 1.404 8.510 ( 0.046 0.092 -2.144) 2.147 8.644 ( -0.081 0.583 -1.032) 1.188 8.829 ( -0.617 -0.872 4.711) 4.830 8.871 ( -0.239 -0.543 3.290) 3.343 9.078 ( -0.504 1.390 0.140) 1.485 9.101 ( 0.453 0.494 2.236) 2.334 9.138 ( 1.479 -0.721 0.902) 1.877 9.191 ( -1.893 -0.765 2.034) 2.882 9.291 ( -0.033 0.509 2.536) 2.587 9.309 ( 0.337 0.995 -1.190) 1.587 9.337 ( 0.495 -0.894 2.017) 2.261 9.781 ( -0.239 0.390 5.895) 5.913 9.818 ( -0.381 1.155 2.936) 3.178 9.854 ( 1.479 -1.148 2.284) 2.953 9.909 ( -0.475 -1.423 3.098) 3.442 9.932 ( -0.683 2.088 1.403) 2.607 9.974 ( 0.973 -0.102 0.758) 1.238 10.018 ( 0.317 0.550 7.856) 7.882 10.384 ( -1.445 -1.388 9.786) 9.989 10.414 ( 0.019 -0.231 10.780) 10.783 10.691 ( -0.235 -0.008 0.023) 0.236 10.761 ( -0.346 -0.700 -0.769) 1.096 11.152 ( 0.397 -1.288 -1.669) 2.146 11.193 ( 0.785 -0.118 -1.113) 1.367 11.227 ( -1.100 1.544 -2.052) 2.794 11.256 ( 0.264 0.250 -2.082) 2.114 11.400 ( 0.246 0.051 -9.629) 9.633 12.118 ( 0.153 0.662 -7.926) 7.955 12.136 ( 0.285 0.190 -8.462) 8.469 12.793 ( 0.592 0.761 2.504) 2.683 12.817 ( -0.296 -0.108 2.350) 2.371 12.825 ( 0.263 0.636 0.912) 1.143 12.860 ( -0.253 -0.738 0.936) 1.219 13.734 ( 1.436 1.609 3.196) 3.856 13.834 ( -1.405 -2.038 3.676) 4.432 13.885 ( 0.450 1.592 4.941) 5.210 13.946 ( 0.794 0.610 3.512) 3.652 14.169 ( -0.564 -1.170 4.683) 4.860 14.457 ( -2.142 0.094 -1.673) 2.720 14.514 ( -0.876 -2.616 -2.910) 4.010 14.613 ( 0.755 -0.045 0.298) 0.813 14.658 ( -2.751 -2.070 -2.116) 4.041 14.875 ( -0.211 -4.941 -1.529) 5.176 14.996 ( -0.331 1.450 -0.361) 1.530 15.094 ( -3.687 0.666 -2.169) 4.329 15.214 ( 4.543 -3.938 -0.923) 6.083 15.253 ( 0.221 -0.307 1.178) 1.237 15.357 ( -1.800 0.718 3.529) 4.026 15.421 ( 1.759 0.867 3.855) 4.325 15.468 ( -3.394 -0.528 1.631) 3.803 15.589 ( 0.635 -1.975 -1.674) 2.665 15.646 ( -0.338 -0.233 -0.670) 0.786 15.702 ( 0.400 1.866 -2.105) 2.841 16.029 ( 0.138 2.619 1.628) 3.087 16.072 ( 2.392 1.957 1.698) 3.526 16.204 ( -0.625 -3.245 1.714) 3.723 16.588 ( -0.959 1.365 0.768) 1.837 16.625 ( 0.785 -0.568 0.599) 1.139 16.754 ( 0.575 1.348 2.751) 3.118 17.197 ( 3.770 3.088 -4.927) 6.929 17.220 ( -0.881 0.251 -3.185) 3.314 17.282 ( -2.479 -2.959 -2.173) 4.430 17.572 ( 0.033 0.711 -1.805) 1.940 17.595 ( 0.521 0.378 -2.108) 2.204 17.981 ( 0.297 0.566 -0.248) 0.686 ======================= Grid point 96 (26/34) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -11.080 -0.936 0.640) 11.138 1.224 ( -12.914 -4.194 7.313) 15.422 1.377 ( -2.281 1.959 -2.712) 4.049 1.418 ( 3.335 6.920 -3.371) 8.389 1.510 ( 0.473 2.420 -0.975) 2.651 1.605 ( 7.185 1.376 1.783) 7.530 1.675 ( 5.174 0.894 -1.614) 5.493 1.692 ( 0.272 0.627 -1.442) 1.595 1.728 ( 3.292 0.625 -3.371) 4.753 1.797 ( 10.763 -8.469 3.080) 14.037 1.861 ( 5.772 -2.153 0.056) 6.161 1.926 ( 6.998 -4.948 -0.232) 8.574 2.090 ( -3.661 2.448 7.463) 8.666 2.146 ( -2.348 -1.196 3.391) 4.294 2.207 ( -1.330 3.363 2.020) 4.143 2.243 ( -1.493 2.894 1.670) 3.659 2.342 ( -1.520 -1.407 0.790) 2.217 2.395 ( -2.808 0.891 5.613) 6.339 2.456 ( 2.226 -2.583 0.959) 3.542 2.505 ( -3.880 -2.552 7.054) 8.445 2.553 ( -3.073 1.830 2.287) 4.246 2.593 ( 0.031 -1.124 4.270) 4.415 2.636 ( -1.820 -0.018 3.998) 4.393 2.672 ( -1.491 0.468 4.212) 4.492 2.736 ( -0.861 0.886 4.149) 4.329 2.797 ( -1.264 1.346 11.055) 11.208 2.819 ( 1.277 1.870 2.629) 3.470 2.892 ( 0.497 0.710 5.836) 5.900 2.925 ( 0.757 0.026 16.277) 16.294 2.975 ( -2.409 -0.384 1.276) 2.753 2.991 ( 3.111 0.179 3.901) 4.993 3.030 ( 2.378 2.893 0.628) 3.797 3.066 ( 0.918 0.156 9.041) 9.088 3.151 ( 5.033 -2.335 5.429) 7.763 3.182 ( 0.600 -1.319 0.795) 1.653 3.217 ( 0.120 -1.700 -1.014) 1.983 3.273 ( -0.665 -0.752 -2.200) 2.418 3.383 ( 3.679 1.200 -5.032) 6.348 3.423 ( 2.678 -2.026 -4.762) 5.827 3.568 ( 0.399 -1.310 0.357) 1.415 3.621 ( -0.550 0.330 0.762) 0.996 3.670 ( -0.375 0.996 1.953) 2.224 3.727 ( -0.329 0.588 1.317) 1.479 3.760 ( -1.567 0.654 1.162) 2.057 3.819 ( 0.335 0.891 2.812) 2.969 3.842 ( -2.208 0.196 0.971) 2.420 3.900 ( -1.126 -0.742 -0.213) 1.366 3.968 ( 0.157 -0.453 -1.503) 1.577 4.042 ( -3.534 -0.325 -3.904) 5.276 4.059 ( -0.149 2.813 -2.882) 4.030 4.111 ( -1.225 -0.658 -4.295) 4.515 4.141 ( -1.726 -0.604 -2.081) 2.770 4.164 ( 0.552 0.744 -0.440) 1.026 4.216 ( 0.740 -0.688 -7.818) 7.883 4.239 ( -2.210 -1.052 -2.400) 3.428 4.329 ( -1.386 0.940 -2.815) 3.276 4.394 ( -0.154 -0.323 -0.504) 0.618 4.519 ( -2.108 1.120 -22.348) 22.476 4.583 ( 0.271 -0.135 -21.697) 21.699 4.613 ( 0.484 -0.754 -22.560) 22.578 4.921 ( -14.427 -1.400 0.308) 14.498 5.314 ( 11.306 5.737 -1.218) 12.737 5.384 ( 1.423 -4.131 0.880) 4.457 6.472 ( 0.373 2.159 -2.832) 3.581 6.567 ( -2.169 -4.970 -1.076) 5.529 6.700 ( 5.590 1.376 -1.785) 6.028 6.840 ( -2.946 1.434 3.063) 4.485 6.897 ( 0.947 -0.003 7.821) 7.878 6.939 ( -3.615 1.261 -2.315) 4.474 7.001 ( 2.470 -1.015 -1.989) 3.329 7.097 ( 2.625 0.714 -5.337) 5.990 7.144 ( 2.635 -2.571 -4.807) 6.055 7.282 ( 0.075 0.274 0.348) 0.449 7.496 ( -1.656 0.308 -8.962) 9.119 7.508 ( -1.298 0.194 -9.157) 9.251 8.141 ( -4.404 1.749 3.814) 6.083 8.251 ( -2.672 -1.382 1.621) 3.418 8.376 ( 6.549 -0.943 0.638) 6.647 8.450 ( -0.382 -0.235 1.089) 1.178 8.507 ( -0.465 0.220 -1.770) 1.843 8.639 ( -1.012 0.666 -0.810) 1.457 8.825 ( 0.504 0.333 4.658) 4.697 8.869 ( 0.502 0.050 3.322) 3.361 9.086 ( -0.025 0.849 -0.037) 0.850 9.104 ( -0.276 -0.373 2.673) 2.713 9.130 ( -0.882 -1.241 0.913) 1.776 9.199 ( 2.348 0.829 1.869) 3.113 9.281 ( -1.270 0.419 1.878) 2.305 9.312 ( -0.917 0.197 -1.602) 1.857 9.339 ( 0.687 -0.866 2.832) 3.041 9.783 ( -0.030 0.220 6.942) 6.945 9.810 ( -1.604 1.276 1.719) 2.674 9.859 ( 0.720 -1.929 2.463) 3.210 9.909 ( 1.300 -0.313 2.937) 3.227 9.940 ( -0.910 1.870 1.705) 2.690 9.964 ( -1.050 -0.930 1.612) 2.136 10.025 ( -0.008 -0.428 6.728) 6.742 10.374 ( 0.766 0.837 10.106) 10.170 10.428 ( 1.982 -0.746 10.474) 10.686 10.688 ( -0.187 0.387 0.039) 0.432 10.758 ( 0.468 0.096 -0.667) 0.820 11.150 ( 0.684 -0.845 -1.609) 1.941 11.183 ( -1.035 -0.025 -0.996) 1.437 11.239 ( -0.519 1.716 -1.984) 2.674 11.255 ( 0.258 -0.890 -2.499) 2.665 11.400 ( -0.120 -0.215 -9.467) 9.470 12.118 ( -0.723 0.232 -7.967) 8.003 12.137 ( -0.213 -0.198 -8.429) 8.434 12.796 ( -0.817 -0.378 2.222) 2.398 12.812 ( -0.087 0.484 2.350) 2.401 12.831 ( -0.242 -0.176 1.484) 1.514 12.855 ( 0.358 0.170 0.675) 0.783 13.723 ( -2.731 0.319 3.307) 4.301 13.841 ( 2.654 -0.315 3.915) 4.741 13.882 ( -2.414 0.555 4.479) 5.118 13.953 ( 0.319 -0.744 3.722) 3.809 14.165 ( 0.813 0.130 4.559) 4.633 14.478 ( 3.429 1.854 -1.153) 4.065 14.500 ( 1.083 -1.066 -3.445) 3.766 14.608 ( -0.750 -0.462 -0.022) 0.881 14.656 ( 2.628 1.836 -1.574) 3.572 14.875 ( 4.712 -2.701 -1.608) 5.665 15.019 ( 0.710 -0.097 -0.415) 0.828 15.081 ( 0.467 4.244 -2.102) 4.759 15.204 ( -0.075 -4.550 -0.679) 4.601 15.262 ( 1.297 -1.632 0.128) 2.089 15.353 ( 0.073 1.965 4.337) 4.762 15.416 ( -1.901 -0.089 2.390) 3.055 15.488 ( 4.037 1.153 3.476) 5.450 15.583 ( 0.079 -1.324 -2.219) 2.585 15.635 ( -0.663 0.936 -1.066) 1.566 15.709 ( -0.923 0.147 -1.918) 2.133 16.023 ( -3.036 1.389 1.702) 3.747 16.075 ( -2.710 -1.135 2.003) 3.556 16.199 ( 2.650 -0.747 1.697) 3.235 16.588 ( -0.586 1.361 0.731) 1.652 16.627 ( 0.304 -0.982 0.484) 1.136 16.756 ( -1.260 0.070 2.750) 3.026 17.184 ( -3.932 -0.344 -4.550) 6.023 17.237 ( -0.781 -0.924 -3.116) 3.343 17.279 ( 4.178 1.104 -2.632) 5.060 17.570 ( -0.838 0.409 -1.749) 1.982 17.597 ( -0.434 -0.315 -2.131) 2.197 17.981 ( -0.645 0.029 -0.247) 0.692 ======================= Grid point 101 (27/34) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -0.000 -0.000 -2.083) 2.083 1.336 ( 0.000 -0.000 2.244) 2.244 1.356 ( -0.000 0.000 -3.182) 3.182 1.492 ( -0.000 -0.000 5.274) 5.274 1.519 ( 0.000 -0.000 7.459) 7.459 1.551 ( 0.000 -0.000 7.385) 7.385 1.563 ( -0.000 0.000 0.245) 0.245 1.626 ( -0.000 -0.000 0.103) 0.103 1.684 ( -0.000 -0.000 -7.152) 7.152 1.739 ( -0.000 -0.000 -5.254) 5.254 1.791 ( -0.000 -0.000 3.041) 3.041 1.809 ( 0.000 -0.000 -4.049) 4.049 2.130 ( -0.000 -0.000 1.049) 1.049 2.184 ( -0.000 -0.000 3.358) 3.358 2.221 ( -0.000 -0.000 0.495) 0.495 2.309 ( -0.000 -0.000 1.027) 1.027 2.329 ( 0.000 -0.000 -1.558) 1.558 2.352 ( -0.000 -0.000 0.805) 0.805 2.445 ( -0.000 -0.000 5.767) 5.767 2.529 ( -0.000 -0.000 6.688) 6.688 2.590 ( -0.000 -0.000 5.490) 5.490 2.647 ( -0.000 -0.000 3.842) 3.842 2.665 ( 0.000 -0.000 1.083) 1.083 2.674 ( -0.000 0.000 1.250) 1.250 2.753 ( -0.000 -0.000 6.079) 6.079 2.808 ( -0.000 -0.000 11.298) 11.298 2.822 ( -0.000 -0.000 11.949) 11.949 2.875 ( 0.000 -0.000 20.168) 20.168 2.943 ( -0.000 -0.000 2.310) 2.310 2.962 ( 0.000 -0.000 4.484) 4.484 2.972 ( -0.000 0.000 1.715) 1.715 3.004 ( -0.000 -0.000 6.019) 6.019 3.059 ( -0.000 -0.000 5.483) 5.483 3.085 ( -0.000 -0.000 7.942) 7.942 3.161 ( 0.000 -0.000 2.123) 2.123 3.212 ( -0.000 -0.000 -3.584) 3.584 3.315 ( -0.000 -0.000 -5.663) 5.663 3.353 ( -0.000 -0.000 -4.326) 4.326 3.368 ( 0.000 0.000 -8.010) 8.010 3.562 ( -0.000 -0.000 -0.255) 0.255 3.618 ( -0.000 -0.000 0.867) 0.867 3.672 ( -0.000 -0.000 0.472) 0.472 3.746 ( -0.000 -0.000 1.956) 1.956 3.798 ( 0.000 0.000 4.328) 4.328 3.803 ( -0.000 -0.000 0.106) 0.106 3.859 ( 0.000 -0.000 3.115) 3.115 3.905 ( -0.000 0.000 3.389) 3.389 3.953 ( -0.000 -0.000 -0.534) 0.534 4.090 ( 0.000 -0.000 -7.264) 7.264 4.102 ( -0.000 -0.000 -4.189) 4.189 4.108 ( 0.000 -0.000 -8.522) 8.522 4.149 ( -0.000 -0.000 -1.661) 1.661 4.174 ( -0.000 0.000 -3.147) 3.147 4.180 ( 0.000 -0.000 -5.226) 5.226 4.249 ( -0.000 -0.000 -0.377) 0.377 4.352 ( -0.000 -0.000 0.495) 0.495 4.388 ( -0.000 -0.000 -7.218) 7.218 4.555 ( 0.000 -0.000 -18.453) 18.453 4.576 ( -0.000 -0.000 -21.526) 21.526 4.599 ( 0.000 0.000 -22.820) 22.820 5.142 ( -0.000 -0.000 0.539) 0.539 5.150 ( 0.000 0.000 0.130) 0.130 5.344 ( -0.000 -0.000 -0.139) 0.139 6.468 ( -0.000 -0.000 -2.895) 2.895 6.603 ( -0.000 -0.000 -1.366) 1.366 6.628 ( 0.000 0.000 -1.606) 1.606 6.879 ( 0.000 0.000 8.012) 8.012 6.884 ( -0.000 -0.000 9.247) 9.247 6.960 ( -0.000 -0.000 -5.109) 5.109 7.023 ( 0.000 -0.000 -8.468) 8.468 7.052 ( -0.000 0.000 -7.198) 7.198 7.096 ( -0.000 -0.000 0.387) 0.387 7.284 ( -0.000 -0.000 0.737) 0.737 7.516 ( -0.000 -0.000 -8.702) 8.702 7.518 ( 0.000 -0.000 -9.490) 9.490 8.247 ( 0.000 -0.000 2.342) 2.342 8.255 ( -0.000 -0.000 1.925) 1.925 8.265 ( 0.000 0.000 1.080) 1.080 8.454 ( -0.000 -0.000 0.590) 0.590 8.511 ( -0.000 -0.000 -2.173) 2.173 8.653 ( -0.000 -0.000 -1.068) 1.068 8.820 ( -0.000 -0.000 5.122) 5.122 8.866 ( -0.000 -0.000 3.043) 3.043 9.104 ( -0.000 -0.000 2.449) 2.449 9.111 ( -0.000 0.000 -0.031) 0.031 9.111 ( 0.000 -0.000 -0.115) 0.115 9.186 ( -0.000 -0.000 3.316) 3.316 9.305 ( -0.000 -0.000 3.071) 3.071 9.318 ( -0.000 -0.000 2.646) 2.646 9.319 ( -0.000 -0.000 -1.983) 1.983 9.785 ( -0.000 -0.000 7.729) 7.729 9.838 ( -0.000 -0.000 1.918) 1.918 9.846 ( -0.000 -0.000 1.631) 1.631 9.882 ( -0.000 -0.000 2.717) 2.717 9.964 ( -0.000 -0.000 1.013) 1.013 9.965 ( -0.000 0.000 0.563) 0.563 10.021 ( -0.000 -0.000 8.749) 8.749 10.373 ( -0.000 -0.000 10.213) 10.213 10.408 ( -0.000 -0.000 10.248) 10.248 10.692 ( -0.000 -0.000 0.420) 0.420 10.754 ( -0.000 -0.000 -0.652) 0.652 11.138 ( -0.000 -0.000 -2.119) 2.119 11.191 ( -0.000 -0.000 -1.515) 1.515 11.249 ( -0.000 -0.000 -1.353) 1.353 11.255 ( -0.000 -0.000 -1.521) 1.521 11.399 ( -0.000 -0.000 -9.922) 9.922 12.127 ( 0.000 -0.000 -7.986) 7.986 12.136 ( -0.000 -0.000 -8.334) 8.334 12.800 ( -0.000 -0.000 2.552) 2.552 12.818 ( -0.000 -0.000 2.310) 2.310 12.833 ( 0.000 -0.000 1.929) 1.929 12.851 ( -0.000 -0.000 0.273) 0.273 13.769 ( -0.000 -0.000 3.677) 3.677 13.791 ( 0.000 -0.000 3.280) 3.280 13.927 ( -0.000 -0.000 4.546) 4.546 13.931 ( 0.000 0.000 4.839) 4.839 14.160 ( -0.000 -0.000 3.594) 3.594 14.467 ( -0.000 -0.000 -1.986) 1.986 14.481 ( 0.000 0.000 -2.583) 2.583 14.620 ( -0.000 -0.000 -0.757) 0.757 14.636 ( -0.000 -0.000 -1.511) 1.511 14.813 ( -0.000 -0.000 -1.659) 1.659 15.009 ( -0.000 -0.000 -1.408) 1.408 15.117 ( -0.000 -0.000 -1.015) 1.015 15.165 ( -0.000 -0.000 -2.329) 2.329 15.240 ( -0.000 -0.000 0.136) 0.136 15.363 ( -0.000 -0.000 5.381) 5.381 15.438 ( 0.000 -0.000 2.895) 2.895 15.453 ( -0.000 -0.000 3.167) 3.167 15.571 ( -0.000 -0.000 -2.886) 2.886 15.647 ( -0.000 -0.000 -0.098) 0.098 15.720 ( -0.000 -0.000 -2.411) 2.411 16.062 ( -0.000 -0.000 2.379) 2.379 16.095 ( 0.000 -0.000 2.597) 2.597 16.162 ( -0.000 -0.000 -0.371) 0.371 16.605 ( -0.000 -0.000 1.301) 1.301 16.616 ( 0.000 -0.000 0.716) 0.716 16.768 ( -0.000 -0.000 3.051) 3.051 17.228 ( -0.000 -0.000 -1.424) 1.424 17.234 ( 0.000 -0.000 -6.950) 6.950 17.239 ( -0.000 0.000 -1.848) 1.848 17.581 ( -0.000 -0.000 -1.713) 1.713 17.598 ( -0.000 -0.000 -2.240) 2.240 17.987 ( -0.000 -0.000 -0.219) 0.219 ======================= Grid point 129 (28/34) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.000 0.000 -0.578) 0.578 1.022 ( 0.000 0.000 0.578) 0.578 1.160 ( 0.000 0.000 -1.482) 1.482 1.160 ( 0.000 0.000 1.482) 1.482 1.628 ( 0.000 0.000 -0.003) 0.003 1.628 ( 0.000 0.000 0.003) 0.003 1.907 ( 0.000 0.000 -0.752) 0.752 1.907 ( 0.000 0.000 0.752) 0.752 1.952 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 -0.834) 0.834 2.047 ( 0.000 0.000 0.834) 0.834 2.189 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 -2.502) 2.502 2.190 ( 0.000 0.000 2.502) 2.502 2.252 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 -1.883) 1.883 2.299 ( 0.000 0.000 1.883) 1.883 2.393 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 -0.000 -1.451) 1.451 2.438 ( 0.000 0.000 1.451) 1.451 2.450 ( 0.000 0.000 -1.194) 1.194 2.450 ( 0.000 0.000 1.194) 1.194 2.618 ( 0.000 -0.000 0.000) 0.000 2.631 ( 0.000 0.000 -1.926) 1.926 2.631 ( 0.000 0.000 1.926) 1.926 2.659 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 -0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 -0.406) 0.406 3.126 ( 0.000 0.000 0.406) 0.406 3.331 ( 0.000 -0.000 0.000) 0.000 3.348 ( 0.000 0.000 -2.776) 2.776 3.348 ( 0.000 0.000 2.776) 2.776 3.436 ( 0.000 -0.000 0.000) 0.000 3.505 ( 0.000 0.000 -1.588) 1.588 3.505 ( 0.000 0.000 1.588) 1.588 3.521 ( 0.000 -0.000 -0.000) 0.000 3.538 ( 0.000 0.000 -1.502) 1.502 3.538 ( 0.000 0.000 1.502) 1.502 3.627 ( 0.000 0.000 -0.271) 0.271 3.627 ( 0.000 0.000 0.271) 0.271 3.684 ( 0.000 0.000 -0.247) 0.247 3.684 ( 0.000 0.000 0.247) 0.247 3.733 ( 0.000 -0.000 -0.000) 0.000 3.740 ( 0.000 0.000 -2.993) 2.993 3.740 ( 0.000 0.000 2.993) 2.993 3.817 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 -2.461) 2.461 3.875 ( 0.000 0.000 2.461) 2.461 3.975 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 -1.479) 1.479 4.060 ( 0.000 0.000 1.479) 1.479 4.140 ( 0.000 0.000 -0.000) 0.000 4.149 ( 0.000 -0.000 0.000) 0.000 4.157 ( 0.000 0.000 -1.900) 1.900 4.157 ( 0.000 0.000 1.900) 1.900 4.380 ( -0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 -1.148) 1.148 4.395 ( 0.000 0.000 1.148) 1.148 4.407 ( 0.000 0.000 0.000) 0.000 5.428 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 6.539 ( -0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 -0.226) 0.226 6.608 ( 0.000 0.000 0.226) 0.226 6.877 ( -0.000 0.000 0.000) 0.000 6.888 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 -0.265) 0.265 6.977 ( 0.000 0.000 0.265) 0.265 7.089 ( 0.000 -0.000 0.000) 0.000 7.298 ( 0.000 0.000 0.000) 0.000 7.315 ( 0.000 0.000 -0.284) 0.284 7.315 ( 0.000 0.000 0.284) 0.284 7.430 ( 0.000 0.000 0.000) 0.000 8.080 ( 0.000 0.000 -0.658) 0.658 8.080 ( 0.000 0.000 0.658) 0.658 8.430 ( 0.000 0.000 -2.744) 2.744 8.430 ( 0.000 0.000 2.744) 2.744 8.640 ( 0.000 0.000 -3.051) 3.051 8.640 ( 0.000 0.000 3.051) 3.051 8.928 ( 0.000 0.000 -2.247) 2.247 8.928 ( 0.000 0.000 2.247) 2.247 9.110 ( -0.000 0.000 0.000) 0.000 9.130 ( 0.000 0.000 -1.754) 1.754 9.130 ( 0.000 0.000 1.754) 1.754 9.216 ( 0.000 0.000 -0.593) 0.593 9.216 ( 0.000 0.000 0.593) 0.593 9.346 ( 0.000 0.000 -2.267) 2.267 9.346 ( 0.000 0.000 2.267) 2.267 9.789 ( 0.000 0.000 -0.309) 0.309 9.789 ( 0.000 0.000 0.309) 0.309 9.862 ( 0.000 0.000 0.000) 0.000 9.912 ( 0.000 -0.000 0.000) 0.000 9.980 ( 0.000 0.000 -1.662) 1.662 9.980 ( 0.000 0.000 1.662) 1.662 10.048 ( 0.000 0.000 0.000) 0.000 10.569 ( 0.000 0.000 0.000) 0.000 10.676 ( 0.000 -0.000 0.000) 0.000 10.691 ( 0.000 0.000 -0.101) 0.101 10.691 ( 0.000 0.000 0.101) 0.101 11.173 ( 0.000 0.000 -3.505) 3.505 11.173 ( 0.000 0.000 3.505) 3.505 11.203 ( 0.000 0.000 -3.637) 3.637 11.203 ( 0.000 0.000 3.637) 3.637 11.242 ( 0.000 0.000 0.000) 0.000 12.006 ( 0.000 0.000 -0.000) 0.000 12.007 ( 0.000 0.000 0.000) 0.000 12.773 ( 0.000 0.000 -0.731) 0.731 12.773 ( 0.000 0.000 0.731) 0.731 12.870 ( 0.000 0.000 -0.779) 0.779 12.870 ( 0.000 0.000 0.779) 0.779 13.658 ( 0.000 0.000 0.000) 0.000 13.774 ( 0.000 0.000 -1.124) 1.124 13.774 ( 0.000 0.000 1.124) 1.124 14.113 ( 0.000 0.000 0.000) 0.000 14.473 ( 0.000 0.000 0.000) 0.000 14.671 ( 0.000 0.000 -4.873) 4.873 14.671 ( 0.000 0.000 4.873) 4.873 14.772 ( 0.000 0.000 -4.315) 4.315 14.772 ( 0.000 0.000 4.315) 4.315 14.920 ( 0.000 0.000 0.000) 0.000 15.216 ( 0.000 0.000 0.000) 0.000 15.250 ( 0.000 0.000 0.000) 0.000 15.265 ( 0.000 0.000 -0.606) 0.606 15.265 ( 0.000 0.000 0.606) 0.606 15.360 ( 0.000 0.000 -1.042) 1.042 15.360 ( 0.000 0.000 1.042) 1.042 15.380 ( 0.000 0.000 0.000) 0.000 15.631 ( 0.000 0.000 -0.219) 0.219 15.631 ( 0.000 0.000 0.219) 0.219 15.761 ( 0.000 0.000 -0.605) 0.605 15.761 ( 0.000 0.000 0.605) 0.605 16.182 ( 0.000 0.000 0.000) 0.000 16.381 ( 0.000 0.000 0.000) 0.000 16.578 ( 0.000 0.000 -0.902) 0.902 16.578 ( 0.000 0.000 0.902) 0.902 16.648 ( 0.000 0.000 -0.469) 0.469 16.648 ( 0.000 0.000 0.469) 0.469 17.219 ( 0.000 0.000 0.000) 0.000 17.484 ( 0.000 0.000 0.000) 0.000 17.517 ( 0.000 0.000 -0.169) 0.169 17.517 ( 0.000 0.000 0.169) 0.169 17.932 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 131 (29/34) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 1.870 1.079 -12.668) 12.850 1.081 ( 4.582 2.645 9.015) 10.453 1.102 ( -1.239 -0.715 12.179) 12.263 1.191 ( 2.897 1.672 -8.762) 9.379 1.602 ( -2.361 -1.363 -0.278) 2.741 1.609 ( -1.470 -0.849 -0.020) 1.697 1.852 ( -3.393 -1.959 0.841) 4.008 1.856 ( -3.672 -2.120 -0.023) 4.240 2.004 ( -4.991 -2.882 -1.335) 5.916 2.031 ( 2.088 1.205 0.006) 2.411 2.050 ( -3.131 -1.808 0.814) 3.706 2.129 ( -0.694 -0.401 -0.636) 1.023 2.156 ( -2.570 -1.484 -0.135) 2.970 2.187 ( -1.940 -1.120 0.908) 2.417 2.207 ( -3.051 -1.762 -1.883) 3.995 2.296 ( -2.816 -1.626 5.342) 6.254 2.340 ( 2.101 1.213 -0.050) 2.427 2.358 ( -0.747 -0.431 -0.251) 0.898 2.412 ( 5.095 2.941 -2.667) 6.459 2.443 ( 3.382 1.952 -4.009) 5.596 2.503 ( 1.693 0.977 3.111) 3.674 2.521 ( 2.706 1.562 1.150) 3.330 2.616 ( 1.078 0.622 0.391) 1.304 2.650 ( 0.980 0.566 1.103) 1.580 2.674 ( 2.359 1.362 -3.700) 4.595 2.691 ( 2.717 1.569 4.084) 5.150 2.719 ( 4.024 2.323 -1.669) 4.938 2.812 ( 0.117 0.068 -0.569) 0.585 3.092 ( -2.566 -1.481 0.228) 2.972 3.105 ( -0.271 -0.157 -1.245) 1.283 3.117 ( 1.006 0.581 0.946) 1.498 3.249 ( -5.714 -3.299 5.849) 8.817 3.299 ( -3.223 -1.861 -0.921) 3.834 3.326 ( -2.471 -1.427 -14.550) 14.827 3.381 ( -3.166 -1.828 8.698) 9.436 3.413 ( -5.895 -3.403 -4.550) 8.188 3.470 ( -4.585 -2.647 0.134) 5.296 3.485 ( -1.531 -0.884 8.526) 8.707 3.529 ( -1.685 -0.973 2.257) 2.980 3.555 ( -1.061 -0.612 -4.989) 5.137 3.646 ( 1.052 0.607 -2.717) 2.976 3.669 ( 1.494 0.863 0.436) 1.780 3.684 ( -0.928 -0.536 -1.297) 1.682 3.711 ( 2.912 1.681 2.919) 4.453 3.731 ( 1.472 0.850 3.504) 3.894 3.765 ( -0.931 -0.538 -5.274) 5.382 3.800 ( 2.788 1.610 2.368) 3.996 3.808 ( 4.981 2.876 0.321) 5.760 3.868 ( 1.284 0.741 -1.614) 2.192 3.935 ( 4.156 2.399 1.370) 4.990 4.015 ( 2.270 1.311 -0.574) 2.683 4.054 ( -0.209 -0.121 2.814) 2.825 4.112 ( 1.687 0.974 2.165) 2.913 4.157 ( 0.996 0.575 -2.116) 2.409 4.158 ( 1.324 0.765 -5.085) 5.310 4.187 ( 2.402 1.387 -0.151) 2.777 4.198 ( 3.744 2.162 1.707) 4.648 4.358 ( -1.874 -1.082 -0.042) 2.164 4.396 ( 0.403 0.233 -0.606) 0.764 4.405 ( 0.812 0.469 1.415) 1.697 4.492 ( 7.937 4.582 -0.155) 9.166 5.422 ( -0.685 -0.395 0.390) 0.882 5.577 ( -3.478 -2.008 -0.386) 4.034 6.507 ( -2.691 -1.554 -0.255) 3.118 6.578 ( -1.703 -0.983 0.818) 2.130 6.640 ( 2.764 1.596 -0.289) 3.205 6.851 ( -2.717 -1.569 -0.714) 3.217 6.897 ( 0.860 0.497 0.013) 0.993 6.989 ( 0.522 0.302 0.170) 0.627 7.006 ( 2.188 1.263 0.272) 2.541 7.071 ( -1.439 -0.831 0.014) 1.662 7.210 ( -4.152 -2.397 -0.120) 4.796 7.331 ( 1.135 0.655 0.111) 1.316 7.373 ( 1.794 1.036 -0.015) 2.071 7.390 ( -2.415 -1.394 0.126) 2.791 8.093 ( 1.247 0.720 -0.172) 1.450 8.132 ( 4.095 2.364 0.042) 4.729 8.438 ( 0.682 0.394 -0.434) 0.899 8.440 ( 0.775 0.447 0.466) 1.009 8.598 ( -3.695 -2.133 0.604) 4.309 8.632 ( -0.524 -0.303 -0.588) 0.844 8.919 ( -0.708 -0.409 -1.883) 2.053 8.923 ( -0.529 -0.306 1.525) 1.643 9.104 ( -1.407 -0.812 1.130) 1.979 9.110 ( -0.648 -0.374 0.270) 0.796 9.125 ( 0.380 0.219 -1.093) 1.177 9.235 ( 1.100 0.635 0.288) 1.302 9.241 ( 1.714 0.990 0.011) 1.980 9.329 ( -1.434 -0.828 -0.996) 1.933 9.350 ( 0.484 0.279 0.699) 0.895 9.789 ( 0.043 0.025 -0.052) 0.072 9.806 ( 1.377 0.795 -0.055) 1.590 9.881 ( 1.494 0.863 0.294) 1.750 9.923 ( 0.899 0.519 -0.323) 1.087 9.964 ( -1.369 -0.790 -0.090) 1.583 9.981 ( 0.087 0.050 0.242) 0.262 10.066 ( 1.552 0.896 0.037) 1.793 10.555 ( -1.196 -0.691 -0.491) 1.466 10.593 ( -4.153 -2.398 0.939) 4.887 10.695 ( 0.308 0.178 -0.232) 0.424 10.739 ( 1.418 0.819 -0.168) 1.646 11.171 ( -0.168 -0.097 -0.327) 0.380 11.178 ( -1.081 -0.624 -0.558) 1.368 11.185 ( 0.339 0.196 0.269) 0.475 11.201 ( 0.299 0.173 0.427) 0.550 11.270 ( 1.663 0.960 0.163) 1.927 12.012 ( 0.509 0.294 -0.183) 0.615 12.016 ( 0.753 0.435 0.185) 0.889 12.784 ( 0.908 0.524 -0.261) 1.081 12.784 ( 0.987 0.570 0.286) 1.175 12.866 ( -0.418 -0.241 0.427) 0.645 12.872 ( 0.063 0.037 -0.499) 0.504 13.673 ( 1.431 0.826 -0.087) 1.654 13.798 ( 2.107 1.217 -0.257) 2.447 13.819 ( 3.863 2.230 0.227) 4.466 14.089 ( -2.685 -1.550 0.094) 3.102 14.409 ( -5.454 -3.149 -0.320) 6.306 14.564 ( -7.638 -4.410 0.594) 8.840 14.644 ( -2.780 -1.605 0.224) 3.218 14.698 ( -2.613 -1.508 -2.775) 4.099 14.724 ( -3.187 -1.840 1.918) 4.150 15.001 ( 1.234 0.712 0.198) 1.439 15.102 ( -7.160 -4.134 1.630) 8.426 15.173 ( -4.571 -2.639 -0.302) 5.287 15.236 ( -0.284 -0.164 -0.288) 0.436 15.258 ( 0.756 0.436 -1.062) 1.375 15.352 ( -0.712 -0.411 0.817) 1.159 15.440 ( 3.844 2.220 -1.250) 4.612 15.495 ( 5.351 3.089 0.722) 6.221 15.562 ( -3.363 -1.942 -0.646) 3.937 15.594 ( -0.289 -0.167 0.753) 0.824 15.800 ( -1.857 -1.072 0.486) 2.198 15.871 ( 6.720 3.880 -0.313) 7.766 16.019 ( -5.303 -3.062 -0.340) 6.133 16.343 ( -2.864 -1.653 -0.453) 3.338 16.580 ( -0.059 -0.034 0.316) 0.323 16.627 ( 0.336 0.194 0.035) 0.389 16.687 ( 3.020 1.744 0.246) 3.496 16.817 ( 12.741 7.356 -0.158) 14.713 17.212 ( -0.510 -0.295 0.032) 0.590 17.432 ( -4.230 -2.442 -0.020) 4.885 17.526 ( 0.673 0.388 -0.190) 0.800 17.534 ( 1.280 0.739 0.185) 1.490 17.943 ( 0.950 0.548 -0.002) 1.097 ======================= Grid point 133 (30/34) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 3.140 1.813 -0.559) 3.668 1.180 ( 2.569 1.483 11.310) 11.693 1.219 ( 9.070 5.237 1.172) 10.538 1.311 ( 8.144 4.702 -13.656) 16.581 1.538 ( -2.978 -1.719 -1.172) 3.633 1.573 ( -1.862 -1.075 1.595) 2.678 1.729 ( -7.657 -4.421 1.173) 8.919 1.752 ( -8.523 -4.921 0.909) 9.883 1.852 ( -6.109 -3.527 -4.185) 8.202 1.894 ( -6.719 -3.879 1.650) 7.931 2.014 ( -3.135 -1.810 0.975) 3.749 2.054 ( -5.254 -3.033 0.291) 6.073 2.109 ( 1.015 0.586 0.666) 1.348 2.174 ( 1.331 0.768 0.671) 1.677 2.210 ( -0.773 -0.446 -1.843) 2.047 2.303 ( -0.196 -0.113 4.066) 4.072 2.332 ( -0.547 -0.316 -4.103) 4.152 2.367 ( 2.490 1.438 -0.075) 2.876 2.473 ( -0.152 -0.088 4.713) 4.716 2.540 ( 2.705 1.562 -2.662) 4.104 2.583 ( 3.480 2.009 -4.734) 6.209 2.613 ( 5.949 3.435 6.649) 9.560 2.648 ( -0.641 -0.370 1.612) 1.773 2.672 ( 3.552 2.051 2.325) 4.715 2.721 ( 1.362 0.786 -4.030) 4.326 2.770 ( 5.097 2.943 -0.402) 5.899 2.797 ( 3.666 2.116 -0.903) 4.328 2.864 ( 4.234 2.445 -0.483) 4.913 3.029 ( -2.749 -1.587 0.079) 3.175 3.060 ( -3.663 -2.115 -2.838) 5.094 3.134 ( -3.581 -2.068 4.270) 5.944 3.170 ( 2.598 1.500 3.804) 4.844 3.231 ( -3.052 -1.762 -0.337) 3.541 3.245 ( -4.662 -2.692 -7.815) 9.490 3.287 ( -4.789 -2.765 -0.588) 5.561 3.313 ( -2.804 -1.619 -5.490) 6.373 3.377 ( -3.168 -1.829 1.867) 4.107 3.434 ( -3.718 -2.147 0.186) 4.297 3.486 ( -0.797 -0.460 7.997) 8.050 3.535 ( -0.470 -0.271 3.476) 3.518 3.621 ( -1.866 -1.078 -4.237) 4.754 3.643 ( -2.051 -1.184 -3.250) 4.021 3.668 ( 0.151 0.087 0.382) 0.420 3.734 ( -0.047 -0.027 -0.352) 0.356 3.795 ( 2.639 1.524 3.812) 4.881 3.827 ( 2.283 1.318 0.674) 2.721 3.851 ( 2.132 1.231 -1.023) 2.666 3.899 ( 4.375 2.526 -1.341) 5.227 3.949 ( 3.707 2.140 -1.329) 4.482 4.002 ( 1.576 0.910 3.616) 4.048 4.044 ( 0.175 0.101 -0.064) 0.212 4.067 ( 1.436 0.829 1.906) 2.526 4.128 ( 1.010 0.583 3.500) 3.690 4.161 ( -0.496 -0.287 -3.104) 3.156 4.218 ( 2.252 1.300 -5.336) 5.935 4.235 ( 1.160 0.670 3.291) 3.553 4.260 ( 1.907 1.101 -5.940) 6.335 4.328 ( -0.155 -0.090 1.640) 1.650 4.407 ( 0.453 0.262 0.736) 0.904 4.426 ( 0.929 0.536 1.343) 1.718 4.738 ( 13.415 7.745 -0.436) 15.497 5.368 ( -6.206 -3.583 2.626) 7.632 5.477 ( -3.538 -2.043 -2.441) 4.760 6.447 ( -2.201 -1.271 -0.072) 2.542 6.569 ( 1.262 0.729 0.715) 1.623 6.714 ( 2.695 1.556 1.232) 3.347 6.765 ( -3.948 -2.280 -2.320) 5.116 6.923 ( 1.416 0.818 0.430) 1.691 6.981 ( -1.187 -0.686 0.416) 1.433 7.014 ( -2.343 -1.353 -1.554) 3.120 7.057 ( 0.676 0.390 0.597) 0.983 7.150 ( -1.275 -0.736 0.627) 1.600 7.310 ( -2.073 -1.197 0.005) 2.394 7.389 ( 1.775 1.025 0.488) 2.107 7.404 ( 0.829 0.478 -0.167) 0.971 8.133 ( 2.204 1.273 -0.654) 2.628 8.225 ( 3.874 2.237 0.328) 4.486 8.446 ( -0.795 -0.459 -1.280) 1.575 8.456 ( 0.657 0.379 1.661) 1.826 8.496 ( -4.394 -2.537 0.157) 5.076 8.624 ( -0.120 -0.069 -0.526) 0.544 8.903 ( -0.614 -0.355 -1.455) 1.619 8.908 ( -0.626 -0.361 0.536) 0.900 9.073 ( -1.088 -0.628 1.162) 1.711 9.116 ( 0.860 0.496 0.914) 1.349 9.141 ( 1.166 0.673 -1.251) 1.838 9.242 ( -1.051 -0.607 1.639) 2.040 9.270 ( 0.341 0.197 -1.123) 1.190 9.303 ( -0.007 -0.004 -0.893) 0.893 9.367 ( 0.841 0.486 0.412) 1.055 9.796 ( 0.660 0.381 0.065) 0.765 9.835 ( 0.874 0.505 -0.455) 1.107 9.908 ( 0.683 0.394 0.500) 0.933 9.928 ( -1.479 -0.854 0.421) 1.759 9.944 ( 0.632 0.365 -0.781) 1.068 9.985 ( 0.403 0.232 0.271) 0.538 10.107 ( 1.895 1.094 0.132) 2.192 10.500 ( -3.036 -1.753 -0.875) 3.613 10.541 ( -0.945 -0.545 1.638) 1.968 10.701 ( 0.219 0.126 -0.482) 0.544 10.751 ( -0.108 -0.062 -0.131) 0.181 11.161 ( -0.443 -0.256 -0.345) 0.617 11.168 ( 0.009 0.005 -0.116) 0.116 11.180 ( -0.420 -0.243 -0.755) 0.897 11.222 ( 0.977 0.564 0.771) 1.366 11.301 ( 1.060 0.612 0.346) 1.273 12.025 ( 0.566 0.327 -0.207) 0.686 12.035 ( 0.840 0.485 0.220) 0.995 12.808 ( 1.187 0.685 -0.440) 1.440 12.812 ( 1.336 0.771 0.554) 1.639 12.854 ( -0.626 -0.361 0.666) 0.983 12.870 ( -0.303 -0.175 -0.926) 0.990 13.720 ( 2.774 1.601 -0.621) 3.263 13.856 ( 2.592 1.497 0.080) 2.994 13.923 ( 4.644 2.681 -0.652) 5.402 13.993 ( -4.751 -2.743 1.197) 5.616 14.274 ( -5.665 -3.271 -0.910) 6.605 14.458 ( -1.843 -1.064 1.831) 2.807 14.543 ( -5.599 -3.233 -0.475) 6.483 14.645 ( -2.230 -1.288 -2.733) 3.755 14.658 ( -2.897 -1.673 1.667) 3.738 14.944 ( -3.461 -1.998 0.851) 4.086 14.999 ( -2.386 -1.377 1.295) 3.044 15.081 ( -3.715 -2.145 -0.675) 4.342 15.250 ( 1.133 0.654 -1.405) 1.920 15.299 ( 1.839 1.061 0.041) 2.123 15.338 ( 0.029 0.017 1.385) 1.385 15.461 ( -1.965 -1.135 -3.328) 4.028 15.510 ( 0.340 0.196 5.615) 5.629 15.575 ( 0.905 0.523 -3.737) 3.880 15.644 ( 0.712 0.411 1.328) 1.562 15.657 ( -3.988 -2.303 -0.214) 4.610 15.990 ( 3.623 2.092 -0.672) 4.237 16.053 ( 4.223 2.438 0.260) 4.883 16.279 ( -2.690 -1.553 -0.573) 3.159 16.575 ( -0.268 -0.155 0.197) 0.367 16.635 ( 0.424 0.245 0.083) 0.497 16.754 ( 2.672 1.542 0.257) 3.096 17.048 ( 7.690 4.440 -0.219) 8.883 17.202 ( -0.246 -0.142 0.344) 0.446 17.324 ( -5.058 -2.920 -0.146) 5.842 17.541 ( 0.606 0.350 -0.202) 0.729 17.564 ( 1.169 0.675 0.176) 1.361 17.966 ( 0.978 0.565 -0.006) 1.129 ======================= Grid point 135 (31/34) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 0.000 -0.000) 0.000 1.174 ( -0.000 -0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.452 ( -0.000 -0.000 -0.000) 0.000 1.479 ( -0.000 -0.000 0.000) 0.000 1.534 ( -0.000 -0.000 0.000) 0.000 1.552 ( 0.000 0.000 -0.000) 0.000 1.609 ( -0.000 -0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.971 ( -0.000 -0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 -0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 -0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 -0.000) 0.000 2.959 ( -0.000 -0.000 -0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.139 ( -0.000 -0.000 -0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.220 ( -0.000 -0.000 -0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 -0.000) 0.000 3.481 ( 0.000 0.000 -0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 -0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 -0.000) 0.000 3.967 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.136 ( -0.000 -0.000 -0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 -0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 6.422 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 6.647 ( -0.000 -0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.943 ( 0.000 0.000 0.000) 0.000 6.955 ( 0.000 0.000 0.000) 0.000 6.984 ( 0.000 0.000 -0.000) 0.000 7.058 ( 0.000 0.000 0.000) 0.000 7.139 ( 0.000 0.000 0.000) 0.000 7.287 ( 0.000 0.000 0.000) 0.000 7.404 ( 0.000 0.000 0.000) 0.000 7.421 ( 0.000 0.000 0.000) 0.000 8.166 ( 0.000 0.000 0.000) 0.000 8.281 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 8.469 ( 0.000 0.000 -0.000) 0.000 8.624 ( 0.000 0.000 0.000) 0.000 8.896 ( 0.000 0.000 0.000) 0.000 8.901 ( 0.000 0.000 -0.000) 0.000 9.061 ( 0.000 0.000 0.000) 0.000 9.126 ( 0.000 0.000 0.000) 0.000 9.177 ( 0.000 0.000 0.000) 0.000 9.202 ( 0.000 0.000 0.000) 0.000 9.271 ( 0.000 0.000 0.000) 0.000 9.311 ( 0.000 0.000 0.000) 0.000 9.377 ( 0.000 0.000 0.000) 0.000 9.810 ( 0.000 0.000 0.000) 0.000 9.837 ( 0.000 0.000 0.000) 0.000 9.906 ( 0.000 0.000 0.000) 0.000 9.922 ( 0.000 0.000 0.000) 0.000 9.947 ( 0.000 0.000 0.000) 0.000 9.993 ( 0.000 0.000 0.000) 0.000 10.132 ( 0.000 0.000 0.000) 0.000 10.463 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 10.747 ( 0.000 0.000 0.000) 0.000 11.156 ( 0.000 0.000 0.000) 0.000 11.171 ( 0.000 0.000 0.000) 0.000 11.174 ( 0.000 0.000 -0.000) 0.000 11.233 ( 0.000 0.000 0.000) 0.000 11.313 ( 0.000 0.000 0.000) 0.000 12.032 ( 0.000 0.000 0.000) 0.000 12.046 ( 0.000 0.000 0.000) 0.000 12.828 ( 0.000 0.000 -0.000) 0.000 12.829 ( -0.000 -0.000 0.000) 0.000 12.843 ( 0.000 0.000 0.000) 0.000 12.862 ( 0.000 0.000 0.000) 0.000 13.770 ( 0.000 0.000 0.000) 0.000 13.866 ( 0.000 0.000 0.000) 0.000 13.929 ( 0.000 0.000 0.000) 0.000 14.001 ( 0.000 0.000 0.000) 0.000 14.207 ( 0.000 0.000 0.000) 0.000 14.441 ( 0.000 0.000 0.000) 0.000 14.468 ( 0.000 0.000 0.000) 0.000 14.616 ( -0.000 -0.000 -0.000) 0.000 14.618 ( 0.000 0.000 0.000) 0.000 14.907 ( 0.000 0.000 0.000) 0.000 14.977 ( 0.000 0.000 0.000) 0.000 15.033 ( 0.000 0.000 0.000) 0.000 15.274 ( 0.000 0.000 0.000) 0.000 15.297 ( 0.000 0.000 0.000) 0.000 15.367 ( 0.000 0.000 0.000) 0.000 15.418 ( -0.000 -0.000 0.000) 0.000 15.528 ( -0.000 -0.000 -0.000) 0.000 15.540 ( 0.000 0.000 0.000) 0.000 15.614 ( 0.000 0.000 0.000) 0.000 15.685 ( 0.000 0.000 0.000) 0.000 16.028 ( 0.000 0.000 0.000) 0.000 16.112 ( 0.000 0.000 0.000) 0.000 16.242 ( 0.000 0.000 0.000) 0.000 16.572 ( 0.000 0.000 0.000) 0.000 16.641 ( 0.000 0.000 0.000) 0.000 16.787 ( 0.000 0.000 0.000) 0.000 17.141 ( 0.000 0.000 0.000) 0.000 17.206 ( 0.000 0.000 0.000) 0.000 17.247 ( -0.000 -0.000 0.000) 0.000 17.549 ( 0.000 0.000 0.000) 0.000 17.577 ( 0.000 0.000 0.000) 0.000 17.978 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 145 (32/34) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.584 1.012 0.000) 1.169 1.159 ( 4.313 7.471 0.000) 8.626 1.210 ( 4.568 7.912 0.000) 9.136 1.247 ( 2.600 4.504 0.000) 5.201 1.566 ( -1.308 -2.265 0.000) 2.615 1.581 ( -1.032 -1.788 0.000) 2.065 1.773 ( -2.994 -5.186 0.000) 5.988 1.801 ( -2.675 -4.633 0.000) 5.350 1.894 ( -4.675 -8.097 0.000) 9.349 1.954 ( -3.914 -6.778 0.000) 7.827 1.983 ( -5.326 -9.225 0.000) 10.652 2.055 ( -4.214 -7.300 0.000) 8.429 2.112 ( -0.176 -0.305 0.000) 0.352 2.182 ( 1.341 2.322 0.000) 2.682 2.201 ( 0.452 0.784 0.000) 0.905 2.270 ( 0.036 0.063 0.000) 0.073 2.373 ( -0.842 -1.459 0.000) 1.685 2.433 ( 1.519 2.631 0.000) 3.038 2.453 ( 0.225 0.390 -0.000) 0.450 2.465 ( 2.744 4.752 0.000) 5.487 2.564 ( 3.590 6.218 -0.000) 7.180 2.575 ( 1.781 3.084 0.000) 3.562 2.645 ( 1.974 3.419 0.000) 3.948 2.660 ( 0.291 0.504 -0.000) 0.582 2.726 ( 1.739 3.012 0.000) 3.478 2.744 ( 2.463 4.266 0.000) 4.925 2.795 ( 2.564 4.441 0.000) 5.128 2.819 ( 0.861 1.492 0.000) 1.723 3.059 ( -1.051 -1.820 -0.000) 2.101 3.071 ( -1.563 -2.707 0.000) 3.125 3.151 ( 1.298 2.248 0.000) 2.596 3.182 ( -2.559 -4.432 0.000) 5.117 3.219 ( -1.596 -2.764 0.000) 3.192 3.306 ( -2.877 -4.982 0.000) 5.753 3.317 ( -1.846 -3.197 -0.000) 3.692 3.330 ( -1.969 -3.410 0.000) 3.938 3.365 ( -3.128 -5.417 -0.000) 6.255 3.432 ( -2.454 -4.250 0.000) 4.908 3.493 ( -2.307 -3.997 -0.000) 4.615 3.540 ( -0.236 -0.408 0.000) 0.472 3.631 ( -1.065 -1.844 -0.000) 2.130 3.667 ( -1.340 -2.321 0.000) 2.680 3.689 ( 0.516 0.894 0.000) 1.032 3.758 ( 0.578 1.001 -0.000) 1.156 3.762 ( 2.057 3.562 0.000) 4.113 3.808 ( 3.100 5.369 0.000) 6.200 3.856 ( 1.589 2.752 0.000) 3.178 3.868 ( 1.547 2.680 0.000) 3.095 3.897 ( 2.371 4.106 -0.000) 4.741 3.990 ( 0.926 1.604 0.000) 1.852 4.044 ( 0.768 1.329 0.000) 1.535 4.069 ( 0.961 1.664 0.000) 1.921 4.139 ( -0.282 -0.488 0.000) 0.564 4.143 ( 0.677 1.172 -0.000) 1.353 4.192 ( 0.619 1.072 -0.000) 1.238 4.221 ( 1.652 2.862 0.000) 3.305 4.263 ( 1.567 2.714 -0.000) 3.133 4.327 ( -1.078 -1.868 0.000) 2.157 4.397 ( 0.593 1.027 0.000) 1.186 4.431 ( 0.834 1.445 0.000) 1.668 4.662 ( 7.359 12.746 0.000) 14.718 5.407 ( -0.765 -1.326 0.000) 1.531 5.493 ( -4.025 -6.972 0.000) 8.050 6.495 ( 0.093 0.162 0.000) 0.187 6.512 ( -2.044 -3.540 0.000) 4.087 6.717 ( 3.019 5.229 0.000) 6.038 6.789 ( -2.760 -4.781 0.000) 5.521 6.913 ( 0.687 1.190 0.000) 1.374 7.000 ( -0.333 -0.577 0.000) 0.666 7.005 ( -0.708 -1.226 0.000) 1.416 7.056 ( -0.556 -0.963 0.000) 1.112 7.155 ( -1.269 -2.198 0.000) 2.538 7.332 ( -1.495 -2.590 0.000) 2.990 7.368 ( 1.444 2.500 0.000) 2.887 7.407 ( 0.690 1.194 0.000) 1.379 8.126 ( 1.540 2.667 0.000) 3.079 8.197 ( 2.202 3.813 0.000) 4.403 8.443 ( -0.145 -0.251 0.000) 0.289 8.454 ( 0.378 0.654 0.000) 0.756 8.523 ( -2.965 -5.135 0.000) 5.930 8.629 ( 0.038 0.067 0.000) 0.077 8.908 ( -0.375 -0.650 0.000) 0.750 8.911 ( -0.465 -0.805 0.000) 0.930 9.086 ( -0.510 -0.883 0.000) 1.020 9.111 ( 0.383 0.663 0.000) 0.765 9.128 ( 0.122 0.211 0.000) 0.244 9.238 ( -0.276 -0.478 0.000) 0.552 9.271 ( 0.911 1.578 0.000) 1.822 9.317 ( -0.197 -0.342 0.000) 0.395 9.354 ( 0.238 0.412 0.000) 0.476 9.801 ( 0.595 1.030 0.000) 1.189 9.820 ( 0.503 0.872 0.000) 1.007 9.899 ( -0.005 -0.008 0.000) 0.009 9.937 ( 0.443 0.768 0.000) 0.886 9.955 ( 0.120 0.207 0.000) 0.239 9.973 ( -0.402 -0.696 0.000) 0.804 10.096 ( 1.154 1.999 0.000) 2.308 10.529 ( -1.983 -3.435 0.000) 3.966 10.536 ( -0.771 -1.335 -0.000) 1.541 10.703 ( 0.287 0.497 0.000) 0.574 10.750 ( 0.039 0.068 0.000) 0.078 11.146 ( -0.886 -1.534 0.000) 1.772 11.183 ( -0.206 -0.356 0.000) 0.411 11.187 ( 0.560 0.969 0.000) 1.119 11.217 ( 0.698 1.209 0.000) 1.396 11.291 ( 0.557 0.965 0.000) 1.114 12.022 ( 0.427 0.739 -0.000) 0.853 12.030 ( 0.499 0.864 0.000) 0.998 12.802 ( 0.685 1.306 -0.880) 1.717 12.802 ( 0.790 1.249 0.880) 1.720 12.858 ( -0.300 -0.520 0.000) 0.601 12.871 ( -0.109 -0.189 0.000) 0.219 13.704 ( 1.410 2.442 0.000) 2.820 13.840 ( 1.735 3.005 0.000) 3.470 13.894 ( 3.008 5.210 0.000) 6.016 14.022 ( -3.068 -5.315 0.000) 6.137 14.311 ( -3.634 -6.294 0.000) 7.267 14.472 ( -1.892 -3.278 0.000) 3.785 14.576 ( -3.131 -5.423 0.000) 6.262 14.667 ( -1.246 -2.158 -0.000) 2.492 14.667 ( -1.610 -2.788 0.000) 3.219 14.957 ( -3.198 -5.539 0.000) 6.396 15.032 ( -1.671 -2.894 0.000) 3.341 15.151 ( -0.451 -0.781 0.000) 0.902 15.161 ( -2.093 -3.625 0.000) 4.185 15.258 ( 0.544 0.942 0.000) 1.088 15.402 ( 1.107 1.917 0.000) 2.213 15.454 ( 0.008 0.014 0.000) 0.016 15.533 ( -0.412 -0.714 0.000) 0.825 15.566 ( 0.469 0.812 0.000) 0.938 15.608 ( 2.262 3.918 0.000) 4.524 15.701 ( -4.413 -7.644 0.000) 8.826 15.974 ( 3.292 5.702 0.000) 6.584 16.023 ( 1.872 3.243 0.000) 3.744 16.287 ( -2.136 -3.699 0.000) 4.272 16.593 ( 0.388 0.672 0.000) 0.776 16.622 ( -0.009 -0.016 0.000) 0.019 16.739 ( 1.819 3.151 0.000) 3.638 16.997 ( 5.371 9.302 0.000) 10.741 17.204 ( -0.231 -0.400 0.000) 0.462 17.354 ( -2.999 -5.194 0.000) 5.997 17.539 ( 0.511 0.885 0.000) 1.022 17.555 ( 0.703 1.218 0.000) 1.407 17.960 ( 0.654 1.133 0.000) 1.309 ======================= Grid point 147 (33/34) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 5.131 7.222 -0.107) 8.860 1.253 ( -3.867 4.825 5.320) 8.157 1.365 ( 7.630 8.182 -0.833) 11.218 1.402 ( 7.521 4.415 -6.596) 10.935 1.527 ( -2.606 0.924 -1.448) 3.121 1.548 ( -1.046 -0.745 1.843) 2.247 1.642 ( -10.456 -4.114 2.016) 11.416 1.659 ( -5.427 -3.395 0.484) 6.420 1.758 ( -2.659 -5.649 -1.438) 6.407 1.805 ( -0.674 -8.242 0.317) 8.276 1.867 ( 1.968 -8.437 0.082) 8.664 1.934 ( -0.537 -7.783 -0.033) 7.802 2.141 ( 2.077 1.160 1.417) 2.769 2.194 ( -0.795 0.930 -1.881) 2.244 2.213 ( -1.367 0.347 0.868) 1.656 2.280 ( 0.933 0.050 1.416) 1.696 2.339 ( -0.159 -0.371 -3.434) 3.457 2.409 ( 0.744 -5.071 2.440) 5.677 2.472 ( -2.869 6.671 0.480) 7.277 2.561 ( 2.679 -0.023 -0.394) 2.708 2.606 ( -0.378 2.035 -1.090) 2.339 2.647 ( -0.464 0.457 0.461) 0.798 2.674 ( 3.755 1.413 0.727) 4.077 2.735 ( 0.084 1.427 2.368) 2.767 2.759 ( -0.291 3.996 -1.343) 4.225 2.833 ( 2.539 1.612 1.401) 3.317 2.872 ( 2.999 5.925 -5.083) 8.363 2.908 ( 5.219 2.779 2.459) 6.404 3.015 ( -3.437 -0.376 -2.021) 4.004 3.026 ( -2.101 0.412 0.888) 2.318 3.112 ( -1.228 -0.496 3.209) 3.471 3.168 ( -2.628 -3.351 -1.483) 4.510 3.179 ( -0.403 -2.220 -1.153) 2.534 3.213 ( -3.110 -1.175 -0.097) 3.326 3.250 ( 0.334 0.888 0.843) 1.269 3.287 ( -1.103 -1.729 -3.456) 4.018 3.310 ( 1.596 -4.552 0.387) 4.840 3.346 ( -2.213 -4.732 -0.011) 5.223 3.431 ( 0.878 -4.879 3.282) 5.945 3.540 ( -0.129 0.803 0.213) 0.841 3.598 ( -0.709 -1.106 -1.245) 1.810 3.620 ( -1.004 -1.703 0.014) 1.977 3.704 ( -0.547 2.048 0.558) 2.192 3.765 ( -1.474 2.562 -1.475) 3.303 3.826 ( 2.032 1.002 2.364) 3.274 3.860 ( -1.072 2.460 -0.201) 2.691 3.893 ( -0.485 2.994 -0.391) 3.059 3.937 ( 3.469 0.713 -1.158) 3.726 3.982 ( 2.119 2.427 0.481) 3.257 4.009 ( 1.098 0.836 0.697) 1.546 4.050 ( -1.164 -0.321 0.025) 1.208 4.093 ( 0.997 0.690 0.837) 1.474 4.125 ( 0.238 -0.919 2.246) 2.438 4.145 ( -0.988 -1.737 -2.898) 3.520 4.220 ( 1.785 0.465 0.213) 1.857 4.248 ( -1.188 0.440 -0.219) 1.285 4.290 ( 1.658 -0.065 -3.695) 4.050 4.318 ( 0.196 0.315 2.625) 2.651 4.427 ( 0.342 2.113 -0.280) 2.159 4.450 ( -0.206 1.209 0.640) 1.383 4.932 ( 9.042 11.831 -0.344) 14.895 5.287 ( -9.894 -4.888 1.409) 11.125 5.407 ( 1.918 -4.997 -1.142) 5.473 6.444 ( -2.269 0.173 0.039) 2.276 6.557 ( 5.396 0.167 0.027) 5.398 6.677 ( -4.812 -4.263 0.260) 6.434 6.819 ( 2.045 5.871 -0.587) 6.244 6.921 ( -0.798 -1.929 0.563) 2.163 6.967 ( -0.437 0.238 -0.354) 0.611 6.988 ( -0.259 -1.186 -0.174) 1.226 7.031 ( 0.080 -2.856 -0.058) 2.858 7.129 ( -0.087 -1.548 0.314) 1.582 7.301 ( -0.801 0.253 0.030) 0.841 7.412 ( 0.604 1.584 -0.037) 1.696 7.422 ( 0.177 0.867 0.113) 0.892 8.183 ( 0.677 3.919 -0.419) 3.999 8.262 ( 2.561 1.352 0.363) 2.919 8.384 ( -2.545 -5.513 -0.009) 6.073 8.462 ( 0.150 0.118 0.269) 0.330 8.470 ( -0.255 -0.347 -0.196) 0.474 8.634 ( -0.166 0.889 -0.120) 0.912 8.897 ( -0.282 -0.282 -0.339) 0.524 8.899 ( -0.115 -0.451 0.072) 0.471 9.074 ( -0.859 0.817 0.280) 1.218 9.124 ( 0.114 0.065 0.402) 0.423 9.143 ( 2.054 -0.865 -0.469) 2.278 9.219 ( -1.082 -0.568 0.369) 1.277 9.288 ( -0.553 1.256 -0.349) 1.416 9.317 ( -0.199 1.066 -0.133) 1.092 9.365 ( 0.884 -0.641 0.154) 1.103 9.822 ( 0.114 2.204 0.277) 2.224 9.838 ( 0.399 0.171 -0.508) 0.668 9.882 ( -0.052 -1.766 0.170) 1.775 9.939 ( -0.065 -1.206 -0.148) 1.216 9.951 ( -0.997 1.552 0.347) 1.877 9.980 ( 1.121 -0.418 -0.134) 1.203 10.130 ( 0.764 1.065 0.046) 1.311 10.477 ( -1.584 -0.392 -0.266) 1.653 10.518 ( 0.319 -1.688 0.473) 1.782 10.712 ( -0.087 0.881 -0.142) 0.897 10.744 ( -0.105 -0.581 -0.015) 0.591 11.125 ( 0.303 -1.785 -0.043) 1.811 11.176 ( -0.235 -0.056 -0.383) 0.452 11.208 ( -0.291 2.288 0.368) 2.336 11.232 ( 0.058 0.446 -0.137) 0.470 11.303 ( 0.624 -0.420 0.160) 0.769 12.034 ( 0.106 0.625 -0.075) 0.638 12.044 ( 0.375 0.298 0.080) 0.486 12.824 ( 0.611 0.783 -0.258) 1.026 12.828 ( 0.701 0.976 0.252) 1.228 12.848 ( -0.426 -0.195 0.476) 0.668 12.863 ( -0.359 -0.580 -0.519) 0.857 13.761 ( 2.104 2.604 -0.433) 3.376 13.873 ( -1.231 -1.400 0.325) 1.892 13.939 ( -0.783 0.340 -0.354) 0.924 13.985 ( 2.341 1.607 0.479) 2.880 14.215 ( -1.888 -2.295 -0.236) 2.981 14.448 ( -0.302 -0.007 1.227) 1.264 14.476 ( -2.439 -2.929 -0.853) 3.906 14.621 ( -1.302 -0.915 -1.348) 2.086 14.629 ( -1.162 -1.103 1.063) 1.922 14.859 ( -0.535 -5.477 -0.000) 5.503 15.010 ( 0.507 0.019 1.106) 1.217 15.062 ( -5.131 1.519 -0.712) 5.398 15.198 ( 5.561 -4.494 -0.297) 7.156 15.266 ( -0.053 -1.329 0.031) 1.331 15.407 ( -2.553 2.979 0.401) 3.944 15.461 ( 0.424 0.823 -2.131) 2.323 15.511 ( -0.468 -0.392 4.421) 4.463 15.548 ( -1.513 -3.361 -2.239) 4.313 15.625 ( -0.745 1.459 -0.903) 1.871 15.670 ( 1.863 0.428 0.568) 1.994 16.047 ( 0.063 3.431 -0.238) 3.440 16.097 ( 2.878 2.078 0.224) 3.557 16.220 ( -0.899 -4.127 -0.194) 4.229 16.596 ( -1.057 1.710 -0.015) 2.011 16.632 ( 0.821 -0.418 0.073) 0.924 16.787 ( 0.845 1.584 0.067) 1.796 17.128 ( 2.793 3.276 -0.252) 4.312 17.201 ( 0.296 0.166 0.449) 0.563 17.261 ( -2.707 -3.133 -0.202) 4.145 17.554 ( 0.038 0.886 -0.078) 0.890 17.573 ( 0.532 0.207 0.069) 0.574 17.978 ( 0.323 0.601 -0.002) 0.682 ======================= Grid point 159 (34/34) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -1.505 -3.011 -0.408) 3.391 1.301 ( 1.505 3.011 0.408) 3.391 1.355 ( -0.000 0.000 0.000) 0.000 1.505 ( -0.000 -0.000 0.000) 0.000 1.574 ( -0.975 -1.949 -1.325) 2.550 1.574 ( 0.975 1.949 1.325) 2.550 1.607 ( -0.116 -0.231 -2.107) 2.123 1.607 ( 0.116 0.231 2.107) 2.123 1.636 ( -0.000 -0.000 0.000) 0.000 1.745 ( -1.357 -2.714 -2.581) 3.984 1.745 ( 1.357 2.714 2.581) 3.984 1.827 ( -0.000 -0.000 0.000) 0.000 2.148 ( -0.000 -0.000 0.000) 0.000 2.215 ( -0.119 -0.237 -0.762) 0.807 2.215 ( 0.119 0.237 0.762) 0.807 2.301 ( -0.000 -0.000 0.000) 0.000 2.331 ( -0.000 -0.000 -1.573) 1.573 2.331 ( 0.000 0.000 1.573) 1.573 2.550 ( -0.109 -0.217 -3.112) 3.122 2.550 ( 0.109 0.217 3.112) 3.122 2.651 ( -0.000 -0.000 0.000) 0.000 2.680 ( -0.000 -0.000 -0.000) 0.000 2.684 ( -1.581 -3.161 -0.013) 3.534 2.684 ( 1.581 3.161 0.013) 3.534 2.827 ( -0.356 -0.713 -3.154) 3.253 2.827 ( 0.356 0.713 3.154) 3.253 2.937 ( -0.000 -0.000 0.000) 0.000 2.955 ( -0.000 -0.000 -0.000) 0.000 3.040 ( -0.024 -0.048 -2.733) 2.734 3.040 ( 0.024 0.048 2.733) 2.734 3.116 ( -0.000 -0.000 0.000) 0.000 3.135 ( -0.285 -0.569 -2.623) 2.699 3.135 ( 0.285 0.569 2.623) 2.699 3.177 ( 0.000 0.000 -0.000) 0.000 3.252 ( -0.493 -0.987 -1.998) 2.282 3.252 ( 0.493 0.987 1.998) 2.282 3.298 ( -0.164 -0.327 -5.095) 5.108 3.298 ( 0.164 0.327 5.095) 5.108 3.361 ( -0.000 -0.000 -0.000) 0.000 3.552 ( -0.000 -0.000 0.000) 0.000 3.592 ( -0.222 -0.444 -0.319) 0.590 3.592 ( 0.222 0.444 0.319) 0.590 3.723 ( -0.000 -0.000 0.000) 0.000 3.811 ( -0.573 -1.146 -1.463) 1.944 3.811 ( 0.573 1.146 1.463) 1.944 3.900 ( -0.000 -0.000 0.000) 0.000 3.933 ( -0.072 -0.144 -0.203) 0.259 3.933 ( 0.072 0.144 0.203) 0.259 4.026 ( -0.000 -0.000 0.000) 0.000 4.034 ( -0.214 -0.429 -1.882) 1.942 4.034 ( 0.214 0.429 1.882) 1.942 4.102 ( -0.279 -0.559 -1.888) 1.989 4.102 ( 0.279 0.559 1.888) 1.989 4.104 ( 0.000 -0.000 0.000) 0.000 4.249 ( -0.054 -0.108 -4.217) 4.219 4.249 ( 0.054 0.108 4.217) 4.219 4.260 ( 0.000 0.000 0.000) 0.000 4.335 ( -0.000 -0.000 0.000) 0.000 4.458 ( -0.086 -0.171 -1.394) 1.407 4.458 ( 0.086 0.171 1.394) 1.407 5.151 ( -4.545 -9.090 -0.005) 10.163 5.151 ( 4.545 9.090 0.005) 10.163 5.344 ( -0.000 -0.000 0.000) 0.000 6.442 ( -0.000 -0.000 0.000) 0.000 6.600 ( -1.525 -3.051 -0.363) 3.430 6.600 ( 1.525 3.051 0.363) 3.430 6.881 ( -0.000 -0.000 0.000) 0.000 6.933 ( -1.943 -3.887 -0.175) 4.349 6.933 ( 1.943 3.887 0.175) 4.349 6.988 ( -0.164 -0.329 -1.747) 1.785 6.988 ( 0.164 0.329 1.747) 1.785 7.107 ( -0.000 -0.000 0.000) 0.000 7.306 ( -0.000 -0.000 0.000) 0.000 7.431 ( -0.002 -0.003 -0.166) 0.166 7.431 ( 0.002 0.003 0.166) 0.166 8.274 ( 0.000 -0.000 0.000) 0.000 8.275 ( -2.331 -4.662 -0.005) 5.212 8.275 ( 2.331 4.662 0.005) 5.212 8.465 ( -0.012 -0.024 -1.575) 1.576 8.465 ( 0.012 0.024 1.575) 1.576 8.645 ( -0.000 -0.000 0.000) 0.000 8.894 ( -0.001 -0.002 -1.379) 1.379 8.894 ( 0.001 0.002 1.379) 1.379 9.104 ( -0.977 -1.953 -0.005) 2.184 9.104 ( 0.977 1.953 0.005) 2.184 9.125 ( -0.000 -0.000 0.000) 0.000 9.221 ( -0.000 -0.000 0.000) 0.000 9.302 ( -0.000 -0.000 0.000) 0.000 9.343 ( -0.656 -1.313 -0.150) 1.475 9.343 ( 0.656 1.313 0.150) 1.475 9.842 ( -0.000 -0.000 0.000) 0.000 9.860 ( -0.000 -0.000 -0.229) 0.229 9.860 ( 0.000 0.000 0.229) 0.229 9.911 ( -0.000 -0.000 0.000) 0.000 9.972 ( -0.282 -0.563 -0.008) 0.630 9.972 ( 0.282 0.563 0.008) 0.630 10.141 ( -0.000 -0.000 0.000) 0.000 10.487 ( -0.311 -0.622 -1.261) 1.440 10.487 ( 0.311 0.622 1.261) 1.440 10.730 ( -0.122 -0.244 -2.172) 2.189 10.730 ( 0.122 0.244 2.172) 2.189 11.106 ( -0.000 -0.000 0.000) 0.000 11.175 ( -0.000 -0.000 0.000) 0.000 11.237 ( -0.045 -0.090 -0.173) 0.200 11.237 ( 0.045 0.090 0.173) 0.200 11.294 ( -0.000 -0.000 0.000) 0.000 12.044 ( -0.079 -0.158 -0.213) 0.276 12.044 ( 0.079 0.158 0.213) 0.276 12.831 ( -0.000 -0.000 0.000) 0.000 12.847 ( -0.000 -0.000 -0.507) 0.507 12.847 ( 0.000 0.000 0.507) 0.507 12.849 ( -0.000 -0.000 0.000) 0.000 13.816 ( -1.379 -2.758 -0.257) 3.094 13.816 ( 1.379 2.758 0.257) 3.094 13.978 ( -0.951 -1.902 -0.034) 2.127 13.978 ( 0.951 1.902 0.034) 2.127 14.195 ( -0.000 -0.000 0.000) 0.000 14.450 ( -0.021 -0.041 -0.402) 0.404 14.450 ( 0.021 0.041 0.402) 0.404 14.616 ( -0.054 -0.108 -0.370) 0.389 14.616 ( 0.054 0.108 0.370) 0.389 14.794 ( -0.000 -0.000 0.000) 0.000 14.998 ( 0.000 -0.000 0.000) 0.000 15.124 ( -1.435 -2.869 -0.813) 3.309 15.124 ( 1.435 2.869 0.813) 3.309 15.242 ( -0.000 -0.000 0.000) 0.000 15.450 ( 0.000 -0.000 0.000) 0.000 15.483 ( -0.588 -1.176 -0.511) 1.410 15.483 ( 0.588 1.176 0.511) 1.410 15.506 ( 0.000 -0.000 0.000) 0.000 15.661 ( -0.275 -0.551 -2.248) 2.330 15.661 ( 0.275 0.551 2.248) 2.330 16.090 ( -0.000 -0.000 0.000) 0.000 16.144 ( -1.276 -2.553 -1.065) 3.046 16.144 ( 1.276 2.553 1.065) 3.046 16.621 ( -0.342 -0.685 -0.096) 0.772 16.621 ( 0.342 0.685 0.096) 0.772 16.804 ( -0.000 -0.000 0.000) 0.000 17.158 ( -0.000 -0.000 0.000) 0.000 17.217 ( -0.666 -1.333 -0.095) 1.493 17.217 ( 0.666 1.333 0.095) 1.493 17.569 ( -0.170 -0.340 -0.416) 0.564 17.569 ( 0.170 0.340 0.416) 0.564 17.985 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/31104 10.0 235.834 235.834 223.164 -0.000 -0.000 -0.000 3/31104 20.0 40.302 40.302 46.719 -0.000 -0.000 -0.000 3/31104 30.0 16.687 16.687 21.124 -0.000 -0.000 -0.000 3/31104 40.0 9.834 9.834 13.355 -0.000 -0.000 -0.000 3/31104 50.0 6.862 6.862 9.934 -0.000 -0.000 -0.000 3/31104 60.0 5.247 5.247 8.034 -0.000 -0.000 -0.000 3/31104 70.0 4.240 4.240 6.805 -0.000 -0.000 -0.000 3/31104 80.0 3.554 3.554 5.929 -0.000 -0.000 -0.000 3/31104 90.0 3.057 3.057 5.265 -0.000 -0.000 -0.000 3/31104 100.0 2.682 2.682 4.741 -0.000 -0.000 -0.000 3/31104 110.0 2.388 2.388 4.315 -0.000 -0.000 -0.000 3/31104 120.0 2.153 2.153 3.960 -0.000 -0.000 -0.000 3/31104 130.0 1.960 1.960 3.661 -0.000 -0.000 -0.000 3/31104 140.0 1.799 1.799 3.404 -0.000 -0.000 -0.000 3/31104 150.0 1.663 1.663 3.181 -0.000 -0.000 -0.000 3/31104 160.0 1.547 1.547 2.986 -0.000 -0.000 -0.000 3/31104 170.0 1.446 1.446 2.814 -0.000 -0.000 -0.000 3/31104 180.0 1.357 1.357 2.660 -0.000 -0.000 -0.000 3/31104 190.0 1.279 1.279 2.522 -0.000 -0.000 -0.000 3/31104 200.0 1.210 1.210 2.398 -0.000 -0.000 -0.000 3/31104 210.0 1.148 1.148 2.286 -0.000 -0.000 -0.000 3/31104 220.0 1.092 1.092 2.184 -0.000 -0.000 -0.000 3/31104 230.0 1.042 1.042 2.090 -0.000 -0.000 -0.000 3/31104 240.0 0.996 0.996 2.004 -0.000 -0.000 -0.000 3/31104 250.0 0.954 0.954 1.925 -0.000 -0.000 -0.000 3/31104 260.0 0.915 0.915 1.852 -0.000 -0.000 -0.000 3/31104 270.0 0.880 0.880 1.785 -0.000 -0.000 -0.000 3/31104 280.0 0.847 0.847 1.722 -0.000 -0.000 -0.000 3/31104 290.0 0.817 0.817 1.663 -0.000 -0.000 -0.000 3/31104 300.0 0.789 0.789 1.608 -0.000 -0.000 -0.000 3/31104 310.0 0.762 0.762 1.557 -0.000 -0.000 -0.000 3/31104 320.0 0.738 0.738 1.509 -0.000 -0.000 -0.000 3/31104 330.0 0.715 0.715 1.464 -0.000 -0.000 -0.000 3/31104 340.0 0.693 0.693 1.421 -0.000 -0.000 -0.000 3/31104 350.0 0.673 0.673 1.381 -0.000 -0.000 -0.000 3/31104 360.0 0.654 0.654 1.343 -0.000 -0.000 -0.000 3/31104 370.0 0.635 0.635 1.307 -0.000 -0.000 -0.000 3/31104 380.0 0.618 0.618 1.273 -0.000 -0.000 -0.000 3/31104 390.0 0.602 0.602 1.241 -0.000 -0.000 -0.000 3/31104 400.0 0.587 0.587 1.210 -0.000 -0.000 -0.000 3/31104 410.0 0.572 0.572 1.181 -0.000 -0.000 -0.000 3/31104 420.0 0.558 0.558 1.153 -0.000 -0.000 -0.000 3/31104 430.0 0.545 0.545 1.126 -0.000 -0.000 -0.000 3/31104 440.0 0.533 0.533 1.101 -0.000 -0.000 -0.000 3/31104 450.0 0.521 0.521 1.076 -0.000 -0.000 -0.000 3/31104 460.0 0.509 0.509 1.053 -0.000 -0.000 -0.000 3/31104 470.0 0.498 0.498 1.031 -0.000 -0.000 -0.000 3/31104 480.0 0.488 0.488 1.010 -0.000 -0.000 -0.000 3/31104 490.0 0.478 0.478 0.989 -0.000 -0.000 -0.000 3/31104 500.0 0.468 0.468 0.969 -0.000 -0.000 -0.000 3/31104 510.0 0.459 0.459 0.951 -0.000 -0.000 -0.000 3/31104 520.0 0.450 0.450 0.932 -0.000 -0.000 -0.000 3/31104 530.0 0.441 0.441 0.915 -0.000 -0.000 -0.000 3/31104 540.0 0.433 0.433 0.898 -0.000 -0.000 -0.000 3/31104 550.0 0.425 0.425 0.882 -0.000 -0.000 -0.000 3/31104 560.0 0.417 0.417 0.866 -0.000 -0.000 -0.000 3/31104 570.0 0.410 0.410 0.851 -0.000 -0.000 -0.000 3/31104 580.0 0.403 0.403 0.836 -0.000 -0.000 -0.000 3/31104 590.0 0.396 0.396 0.822 -0.000 -0.000 -0.000 3/31104 600.0 0.389 0.389 0.809 -0.000 -0.000 -0.000 3/31104 610.0 0.383 0.383 0.795 -0.000 -0.000 -0.000 3/31104 620.0 0.377 0.377 0.783 -0.000 -0.000 -0.000 3/31104 630.0 0.371 0.371 0.770 -0.000 -0.000 -0.000 3/31104 640.0 0.365 0.365 0.758 -0.000 -0.000 -0.000 3/31104 650.0 0.359 0.359 0.747 -0.000 -0.000 -0.000 3/31104 660.0 0.354 0.354 0.735 -0.000 -0.000 -0.000 3/31104 670.0 0.348 0.348 0.725 -0.000 -0.000 -0.000 3/31104 680.0 0.343 0.343 0.714 -0.000 -0.000 -0.000 3/31104 690.0 0.338 0.338 0.704 -0.000 -0.000 -0.000 3/31104 700.0 0.333 0.333 0.694 -0.000 -0.000 -0.000 3/31104 710.0 0.329 0.329 0.684 -0.000 -0.000 -0.000 3/31104 720.0 0.324 0.324 0.674 -0.000 -0.000 -0.000 3/31104 730.0 0.319 0.319 0.665 -0.000 -0.000 -0.000 3/31104 740.0 0.315 0.315 0.656 -0.000 -0.000 -0.000 3/31104 750.0 0.311 0.311 0.648 -0.000 -0.000 -0.000 3/31104 760.0 0.307 0.307 0.639 -0.000 -0.000 -0.000 3/31104 770.0 0.303 0.303 0.631 -0.000 -0.000 -0.000 3/31104 780.0 0.299 0.299 0.623 -0.000 -0.000 -0.000 3/31104 790.0 0.295 0.295 0.615 -0.000 -0.000 -0.000 3/31104 800.0 0.291 0.291 0.607 -0.000 -0.000 -0.000 3/31104 810.0 0.288 0.288 0.600 -0.000 -0.000 -0.000 3/31104 820.0 0.284 0.284 0.592 -0.000 -0.000 -0.000 3/31104 830.0 0.281 0.281 0.585 -0.000 -0.000 -0.000 3/31104 840.0 0.277 0.277 0.578 -0.000 -0.000 -0.000 3/31104 850.0 0.274 0.274 0.572 -0.000 -0.000 -0.000 3/31104 860.0 0.271 0.271 0.565 -0.000 -0.000 -0.000 3/31104 870.0 0.268 0.268 0.559 -0.000 -0.000 -0.000 3/31104 880.0 0.265 0.265 0.552 -0.000 -0.000 -0.000 3/31104 890.0 0.262 0.262 0.546 -0.000 -0.000 -0.000 3/31104 900.0 0.259 0.259 0.540 -0.000 -0.000 -0.000 3/31104 910.0 0.256 0.256 0.534 -0.000 -0.000 -0.000 3/31104 920.0 0.253 0.253 0.528 -0.000 -0.000 -0.000 3/31104 930.0 0.251 0.251 0.523 -0.000 -0.000 -0.000 3/31104 940.0 0.248 0.248 0.517 -0.000 -0.000 -0.000 3/31104 950.0 0.245 0.245 0.512 -0.000 -0.000 -0.000 3/31104 960.0 0.243 0.243 0.506 -0.000 -0.000 -0.000 3/31104 970.0 0.240 0.240 0.501 -0.000 -0.000 -0.000 3/31104 980.0 0.238 0.238 0.496 -0.000 -0.000 -0.000 3/31104 990.0 0.235 0.235 0.491 -0.000 -0.000 -0.000 3/31104 1000.0 0.233 0.233 0.486 -0.000 -0.000 -0.000 3/31104 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:38:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|