----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:54:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.858801465139586 -7.576293964999998 0.000000000000000 b 4.858801465139586 7.576293964999998 0.000000000000000 c -3.096263577095067 0.000000000000000 11.611652410474123 Atomic positions (fractional): *1 Ba 0.57149958283066 0.32591334802886 0.01631483484101 137.327 *2 Ba 0.79176504444823 0.20823495555177 0.75000000000000 137.327 *3 Ba 0.91590788382272 0.76391033780087 0.86501175295847 137.327 4 Ba 0.08409211617728 0.23608966219913 0.13498824704153 137.327 5 Ba 0.32591334802886 0.57149958283066 0.51631483484101 137.327 6 Ba 0.23608966219913 0.08409211617728 0.63498824704153 137.327 7 Ba 0.20823495555177 0.79176504444823 0.25000000000000 137.327 8 Ba 0.42850041716934 0.67408665197114 0.98368516515899 137.327 9 Ba 0.76391033780087 0.91590788382272 0.36501175295847 137.327 10 Ba 0.67408665197114 0.42850041716934 0.48368516515899 137.327 *11 Si 0.57560756102740 0.42439243897260 0.75000000000000 28.085 12 Si 0.42439243897260 0.57560756102740 0.25000000000000 28.085 *13 Br 0.75720459062175 0.24279540937825 0.25000000000000 79.904 *14 Br 0.71821545180090 0.01739775985805 0.95117305914835 79.904 *15 Br 0.84709167448229 0.78263627228379 0.13228262015647 79.904 16 Br 0.78263627228379 0.84709167448229 0.63228262015647 79.904 17 Br 0.98260224014195 0.28178454819910 0.54882694085165 79.904 18 Br 0.28178454819910 0.98260224014195 0.04882694085165 79.904 19 Br 0.15290832551771 0.21736372771621 0.86771737984353 79.904 20 Br 0.24279540937825 0.75720459062175 0.75000000000000 79.904 *21 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 22 Br 0.01739775985805 0.71821545180090 0.45117305914835 79.904 23 Br 0.21736372771621 0.15290832551771 0.36771737984353 79.904 24 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 *25 O 0.23970385086271 0.52212479312557 0.28490739179949 15.999 *26 O 0.55712614912389 0.59692898119294 0.36710456779513 15.999 27 O 0.52212479312557 0.23970385086271 0.78490739179949 15.999 28 O 0.59692898119294 0.55712614912389 0.86710456779513 15.999 29 O 0.44287385087611 0.40307101880706 0.63289543220487 15.999 30 O 0.76029614913729 0.47787520687443 0.71509260820051 15.999 31 O 0.40307101880706 0.44287385087611 0.13289543220488 15.999 32 O 0.47787520687443 0.76029614913729 0.21509260820051 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.717602930279172 0.000000000000000 0.000000000000000 b 0.000000000000000 15.152587929999996 0.000000000000000 c -3.096263577095067 0.000000000000000 11.611652410474123 Atomic positions (fractional): *1 Ba 0.44870646542976 0.87720688259910 0.01631483484101 137.327 > 1 *2 Ba 0.50000000000000 0.70823495555177 0.75000000000000 137.327 > 2 *3 Ba 0.83990911081179 0.92400122698907 0.86501175295847 137.327 > 3 4 Ba 0.16009088918821 0.07599877301093 0.13498824704153 137.327 > 4 5 Ba 0.44870646542976 0.12279311740090 0.51631483484101 137.327 > 5 6 Ba 0.16009088918821 0.92400122698907 0.63498824704153 137.327 > 6 7 Ba 0.50000000000000 0.29176504444823 0.25000000000000 137.327 > 7 8 Ba 0.55129353457024 0.12279311740090 0.98368516515899 137.327 > 8 9 Ba 0.83990911081179 0.07599877301093 0.36501175295847 137.327 > 9 10 Ba 0.55129353457024 0.87720688259910 0.48368516515899 137.327 > 10 11 Ba 0.94870646542976 0.37720688259910 0.01631483484101 137.327 > 1 12 Ba 0.00000000000000 0.20823495555177 0.75000000000000 137.327 > 2 13 Ba 0.33990911081179 0.42400122698907 0.86501175295847 137.327 > 3 14 Ba 0.66009088918821 0.57599877301093 0.13498824704153 137.327 > 4 15 Ba 0.94870646542976 0.62279311740090 0.51631483484101 137.327 > 5 16 Ba 0.66009088918821 0.42400122698907 0.63498824704153 137.327 > 6 17 Ba 0.00000000000000 0.79176504444823 0.25000000000000 137.327 > 7 18 Ba 0.05129353457024 0.62279311740090 0.98368516515899 137.327 > 8 19 Ba 0.33990911081179 0.57599877301093 0.36501175295847 137.327 > 9 20 Ba 0.05129353457024 0.37720688259910 0.48368516515899 137.327 > 10 *21 Si 0.50000000000000 0.92439243897260 0.75000000000000 28.085 > 11 22 Si 0.50000000000000 0.07560756102740 0.25000000000000 28.085 > 12 23 Si 0.00000000000000 0.42439243897260 0.75000000000000 28.085 > 11 24 Si 0.00000000000000 0.57560756102740 0.25000000000000 28.085 > 12 *25 Br 0.50000000000000 0.74279540937825 0.25000000000000 79.904 > 13 *26 Br 0.36780660582948 0.64959115402858 0.95117305914835 79.904 > 14 *27 Br 0.81486397338304 0.96777229890075 0.13228262015647 79.904 > 15 28 Br 0.81486397338304 0.03222770109925 0.63228262015647 79.904 > 16 29 Br 0.63219339417052 0.64959115402858 0.54882694085165 79.904 > 17 30 Br 0.63219339417052 0.35040884597143 0.04882694085165 79.904 > 18 31 Br 0.18513602661696 0.03222770109925 0.86771737984353 79.904 > 19 32 Br 0.50000000000000 0.25720459062175 0.75000000000000 79.904 > 20 *33 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 21 34 Br 0.36780660582948 0.35040884597143 0.45117305914835 79.904 > 22 35 Br 0.18513602661696 0.96777229890075 0.36771737984353 79.904 > 23 36 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 24 37 Br 0.00000000000000 0.24279540937825 0.25000000000000 79.904 > 13 38 Br 0.86780660582948 0.14959115402858 0.95117305914835 79.904 > 14 39 Br 0.31486397338304 0.46777229890075 0.13228262015647 79.904 > 15 40 Br 0.31486397338304 0.53222770109925 0.63228262015647 79.904 > 16 41 Br 0.13219339417052 0.14959115402858 0.54882694085165 79.904 > 17 42 Br 0.13219339417052 0.85040884597142 0.04882694085165 79.904 > 18 43 Br 0.68513602661696 0.53222770109925 0.86771737984353 79.904 > 19 44 Br 0.00000000000000 0.75720459062175 0.75000000000000 79.904 > 20 45 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 21 46 Br 0.86780660582948 0.85040884597142 0.45117305914835 79.904 > 22 47 Br 0.68513602661696 0.46777229890075 0.36771737984353 79.904 > 23 48 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 24 *49 O 0.38091432199414 0.14121047113143 0.28490739179949 15.999 > 25 *50 O 0.57702756515842 0.01990141603452 0.36710456779513 15.999 > 26 51 O 0.38091432199414 0.85878952886857 0.78490739179949 15.999 > 27 52 O 0.57702756515842 0.98009858396548 0.86710456779513 15.999 > 28 53 O 0.42297243484158 0.98009858396548 0.63289543220487 15.999 > 29 54 O 0.61908567800586 0.85878952886857 0.71509260820051 15.999 > 30 55 O 0.42297243484158 0.01990141603452 0.13289543220488 15.999 > 31 56 O 0.61908567800586 0.14121047113143 0.21509260820051 15.999 > 32 57 O 0.88091432199414 0.64121047113143 0.28490739179949 15.999 > 25 58 O 0.07702756515841 0.51990141603452 0.36710456779513 15.999 > 26 59 O 0.88091432199414 0.35878952886857 0.78490739179949 15.999 > 27 60 O 0.07702756515841 0.48009858396548 0.86710456779513 15.999 > 28 61 O 0.92297243484158 0.48009858396548 0.63289543220487 15.999 > 29 62 O 0.11908567800586 0.35878952886857 0.71509260820051 15.999 > 30 63 O 0.92297243484158 0.51990141603452 0.13289543220488 15.999 > 31 64 O 0.11908567800586 0.64121047113143 0.21509260820051 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.435205860558344 0.000000000000000 0.000000000000000 b 0.000000000000000 15.152587929999996 0.000000000000000 c -3.096263577095067 0.000000000000000 11.611652410474123 Atomic positions (fractional): *1 Ba 0.22435323271488 0.87720688259910 0.01631483484101 137.327 > 1 2 Ba 0.72435323271488 0.87720688259910 0.01631483484101 137.327 > 1 *3 Ba 0.25000000000000 0.70823495555177 0.75000000000000 137.327 > 2 4 Ba 0.75000000000000 0.70823495555177 0.75000000000000 137.327 > 2 *5 Ba 0.41995455540590 0.92400122698907 0.86501175295847 137.327 > 3 6 Ba 0.91995455540590 0.92400122698907 0.86501175295847 137.327 > 3 7 Ba 0.08004544459410 0.07599877301093 0.13498824704153 137.327 > 4 8 Ba 0.58004544459410 0.07599877301093 0.13498824704153 137.327 > 4 9 Ba 0.22435323271488 0.12279311740090 0.51631483484101 137.327 > 5 10 Ba 0.72435323271488 0.12279311740090 0.51631483484101 137.327 > 5 11 Ba 0.08004544459410 0.92400122698907 0.63498824704153 137.327 > 6 12 Ba 0.58004544459410 0.92400122698907 0.63498824704153 137.327 > 6 13 Ba 0.25000000000000 0.29176504444823 0.25000000000000 137.327 > 7 14 Ba 0.75000000000000 0.29176504444823 0.25000000000000 137.327 > 7 15 Ba 0.27564676728512 0.12279311740090 0.98368516515899 137.327 > 8 16 Ba 0.77564676728512 0.12279311740090 0.98368516515899 137.327 > 8 17 Ba 0.41995455540590 0.07599877301093 0.36501175295847 137.327 > 9 18 Ba 0.91995455540590 0.07599877301093 0.36501175295847 137.327 > 9 19 Ba 0.27564676728512 0.87720688259910 0.48368516515899 137.327 > 10 20 Ba 0.77564676728512 0.87720688259910 0.48368516515899 137.327 > 10 21 Ba 0.47435323271488 0.37720688259910 0.01631483484101 137.327 > 1 22 Ba 0.97435323271488 0.37720688259910 0.01631483484101 137.327 > 1 23 Ba 0.00000000000000 0.20823495555177 0.75000000000000 137.327 > 2 24 Ba 0.50000000000000 0.20823495555177 0.75000000000000 137.327 > 2 25 Ba 0.16995455540590 0.42400122698907 0.86501175295847 137.327 > 3 26 Ba 0.66995455540590 0.42400122698907 0.86501175295847 137.327 > 3 27 Ba 0.33004544459410 0.57599877301093 0.13498824704153 137.327 > 4 28 Ba 0.83004544459410 0.57599877301093 0.13498824704153 137.327 > 4 29 Ba 0.47435323271488 0.62279311740090 0.51631483484101 137.327 > 5 30 Ba 0.97435323271488 0.62279311740090 0.51631483484101 137.327 > 5 31 Ba 0.33004544459410 0.42400122698907 0.63498824704153 137.327 > 6 32 Ba 0.83004544459410 0.42400122698907 0.63498824704153 137.327 > 6 33 Ba 0.00000000000000 0.79176504444823 0.25000000000000 137.327 > 7 34 Ba 0.50000000000000 0.79176504444823 0.25000000000000 137.327 > 7 35 Ba 0.02564676728512 0.62279311740090 0.98368516515899 137.327 > 8 36 Ba 0.52564676728512 0.62279311740090 0.98368516515899 137.327 > 8 37 Ba 0.16995455540590 0.57599877301093 0.36501175295847 137.327 > 9 38 Ba 0.66995455540590 0.57599877301093 0.36501175295847 137.327 > 9 39 Ba 0.02564676728512 0.37720688259910 0.48368516515899 137.327 > 10 40 Ba 0.52564676728512 0.37720688259910 0.48368516515899 137.327 > 10 *41 Si 0.25000000000000 0.92439243897260 0.75000000000000 28.085 > 11 42 Si 0.75000000000000 0.92439243897260 0.75000000000000 28.085 > 11 43 Si 0.25000000000000 0.07560756102740 0.25000000000000 28.085 > 12 44 Si 0.75000000000000 0.07560756102740 0.25000000000000 28.085 > 12 45 Si 0.00000000000000 0.42439243897260 0.75000000000000 28.085 > 11 46 Si 0.50000000000000 0.42439243897260 0.75000000000000 28.085 > 11 47 Si 0.00000000000000 0.57560756102740 0.25000000000000 28.085 > 12 48 Si 0.50000000000000 0.57560756102740 0.25000000000000 28.085 > 12 *49 Br 0.25000000000000 0.74279540937825 0.25000000000000 79.904 > 13 50 Br 0.75000000000000 0.74279540937825 0.25000000000000 79.904 > 13 *51 Br 0.18390330291474 0.64959115402858 0.95117305914835 79.904 > 14 52 Br 0.68390330291474 0.64959115402858 0.95117305914835 79.904 > 14 *53 Br 0.40743198669152 0.96777229890075 0.13228262015647 79.904 > 15 54 Br 0.90743198669152 0.96777229890075 0.13228262015647 79.904 > 15 55 Br 0.40743198669152 0.03222770109925 0.63228262015647 79.904 > 16 56 Br 0.90743198669152 0.03222770109925 0.63228262015647 79.904 > 16 57 Br 0.31609669708526 0.64959115402858 0.54882694085165 79.904 > 17 58 Br 0.81609669708526 0.64959115402858 0.54882694085165 79.904 > 17 59 Br 0.31609669708526 0.35040884597143 0.04882694085165 79.904 > 18 60 Br 0.81609669708526 0.35040884597143 0.04882694085165 79.904 > 18 61 Br 0.09256801330848 0.03222770109925 0.86771737984353 79.904 > 19 62 Br 0.59256801330848 0.03222770109925 0.86771737984353 79.904 > 19 63 Br 0.25000000000000 0.25720459062175 0.75000000000000 79.904 > 20 64 Br 0.75000000000000 0.25720459062175 0.75000000000000 79.904 > 20 *65 Br 0.37500000000000 0.25000000000000 0.50000000000000 79.904 > 21 66 Br 0.87500000000000 0.25000000000000 0.50000000000000 79.904 > 21 67 Br 0.18390330291474 0.35040884597143 0.45117305914835 79.904 > 22 68 Br 0.68390330291474 0.35040884597143 0.45117305914835 79.904 > 22 69 Br 0.09256801330848 0.96777229890075 0.36771737984353 79.904 > 23 70 Br 0.59256801330848 0.96777229890075 0.36771737984353 79.904 > 23 71 Br 0.37500000000000 0.75000000000000 0.00000000000000 79.904 > 24 72 Br 0.87500000000000 0.75000000000000 0.00000000000000 79.904 > 24 73 Br 0.00000000000000 0.24279540937825 0.25000000000000 79.904 > 13 74 Br 0.50000000000000 0.24279540937825 0.25000000000000 79.904 > 13 75 Br 0.43390330291474 0.14959115402858 0.95117305914835 79.904 > 14 76 Br 0.93390330291474 0.14959115402858 0.95117305914835 79.904 > 14 77 Br 0.15743198669152 0.46777229890075 0.13228262015647 79.904 > 15 78 Br 0.65743198669152 0.46777229890075 0.13228262015647 79.904 > 15 79 Br 0.15743198669152 0.53222770109925 0.63228262015647 79.904 > 16 80 Br 0.65743198669152 0.53222770109925 0.63228262015647 79.904 > 16 81 Br 0.06609669708526 0.14959115402858 0.54882694085165 79.904 > 17 82 Br 0.56609669708526 0.14959115402858 0.54882694085165 79.904 > 17 83 Br 0.06609669708526 0.85040884597142 0.04882694085165 79.904 > 18 84 Br 0.56609669708526 0.85040884597142 0.04882694085165 79.904 > 18 85 Br 0.34256801330848 0.53222770109925 0.86771737984353 79.904 > 19 86 Br 0.84256801330848 0.53222770109925 0.86771737984353 79.904 > 19 87 Br 0.00000000000000 0.75720459062175 0.75000000000000 79.904 > 20 88 Br 0.50000000000000 0.75720459062175 0.75000000000000 79.904 > 20 89 Br 0.12500000000000 0.75000000000000 0.50000000000000 79.904 > 21 90 Br 0.62500000000000 0.75000000000000 0.50000000000000 79.904 > 21 91 Br 0.43390330291474 0.85040884597142 0.45117305914835 79.904 > 22 92 Br 0.93390330291474 0.85040884597142 0.45117305914835 79.904 > 22 93 Br 0.34256801330848 0.46777229890075 0.36771737984353 79.904 > 23 94 Br 0.84256801330848 0.46777229890075 0.36771737984353 79.904 > 23 95 Br 0.12500000000000 0.25000000000000 0.00000000000000 79.904 > 24 96 Br 0.62500000000000 0.25000000000000 0.00000000000000 79.904 > 24 *97 O 0.19045716099707 0.14121047113143 0.28490739179949 15.999 > 25 98 O 0.69045716099707 0.14121047113143 0.28490739179949 15.999 > 25 *99 O 0.28851378257921 0.01990141603452 0.36710456779513 15.999 > 26 100 O 0.78851378257921 0.01990141603452 0.36710456779513 15.999 > 26 101 O 0.19045716099707 0.85878952886857 0.78490739179949 15.999 > 27 102 O 0.69045716099707 0.85878952886857 0.78490739179949 15.999 > 27 103 O 0.28851378257921 0.98009858396548 0.86710456779513 15.999 > 28 104 O 0.78851378257921 0.98009858396548 0.86710456779513 15.999 > 28 105 O 0.21148621742079 0.98009858396548 0.63289543220487 15.999 > 29 106 O 0.71148621742079 0.98009858396548 0.63289543220487 15.999 > 29 107 O 0.30954283900293 0.85878952886857 0.71509260820051 15.999 > 30 108 O 0.80954283900293 0.85878952886857 0.71509260820051 15.999 > 30 109 O 0.21148621742079 0.01990141603452 0.13289543220488 15.999 > 31 110 O 0.71148621742079 0.01990141603452 0.13289543220488 15.999 > 31 111 O 0.30954283900293 0.14121047113143 0.21509260820051 15.999 > 32 112 O 0.80954283900293 0.14121047113143 0.21509260820051 15.999 > 32 113 O 0.44045716099707 0.64121047113143 0.28490739179949 15.999 > 25 114 O 0.94045716099707 0.64121047113143 0.28490739179949 15.999 > 25 115 O 0.03851378257921 0.51990141603452 0.36710456779513 15.999 > 26 116 O 0.53851378257921 0.51990141603452 0.36710456779513 15.999 > 26 117 O 0.44045716099707 0.35878952886857 0.78490739179949 15.999 > 27 118 O 0.94045716099707 0.35878952886857 0.78490739179949 15.999 > 27 119 O 0.03851378257921 0.48009858396548 0.86710456779513 15.999 > 28 120 O 0.53851378257921 0.48009858396548 0.86710456779513 15.999 > 28 121 O 0.46148621742079 0.48009858396548 0.63289543220487 15.999 > 29 122 O 0.96148621742079 0.48009858396548 0.63289543220487 15.999 > 29 123 O 0.05954283900293 0.35878952886857 0.71509260820051 15.999 > 30 124 O 0.55954283900293 0.35878952886857 0.71509260820051 15.999 > 30 125 O 0.46148621742079 0.51990141603452 0.13289543220488 15.999 > 31 126 O 0.96148621742079 0.51990141603452 0.13289543220488 15.999 > 31 127 O 0.05954283900293 0.64121047113143 0.21509260820051 15.999 > 32 128 O 0.55954283900293 0.64121047113143 0.21509260820051 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5639762 0.0000000 -0.0257591 0.0000000 3.5838053 0.0000000 -0.0257625 0.0000000 3.6389912 -------------------------- Born effective charges -------------------------- 1 Ba 2.7037503 -0.0531766 -0.2447902 -0.0856982 2.7664746 0.0685037 -0.1747957 0.0726963 2.7747801 2 Ba 2.2399917 0.0000000 -0.0327917 -0.0000000 3.0355484 0.0000000 -0.0913282 -0.0000000 2.5562587 3 Ba 2.7993334 0.0645510 0.1669140 0.0469417 2.3965775 -0.0454311 0.1259421 0.0058838 2.6913162 4 Ba 2.7993334 0.0645510 0.1669140 0.0469417 2.3965775 -0.0454311 0.1259421 0.0058838 2.6913162 5 Ba 2.7037503 0.0531766 -0.2447902 0.0856982 2.7664746 -0.0685037 -0.1747957 -0.0726963 2.7747801 6 Ba 2.7993334 -0.0645510 0.1669140 -0.0469417 2.3965775 0.0454311 0.1259421 -0.0058838 2.6913162 7 Ba 2.2399917 0.0000000 -0.0327917 -0.0000000 3.0355484 0.0000000 -0.0913282 -0.0000000 2.5562587 8 Ba 2.7037503 -0.0531766 -0.2447902 -0.0856982 2.7664746 0.0685037 -0.1747957 0.0726963 2.7747801 9 Ba 2.7993334 -0.0645510 0.1669140 -0.0469417 2.3965775 0.0454311 0.1259421 -0.0058838 2.6913162 10 Ba 2.7037503 0.0531766 -0.2447902 0.0856982 2.7664746 -0.0685037 -0.1747957 -0.0726963 2.7747801 11 Si 2.7057173 0.0000000 0.1088477 -0.0000000 2.4654398 0.0000000 0.2269139 -0.0000000 3.2005738 12 Si 2.7057173 0.0000000 0.1088477 -0.0000000 2.4654398 0.0000000 0.2269139 -0.0000000 3.2005738 13 Br -1.0023962 0.0000000 0.2732032 -0.0000000 -1.4465504 0.0000000 0.2922700 -0.0000000 -1.4673377 14 Br -1.4871994 -0.0645955 0.1107564 -0.0895003 -1.2667261 0.0274724 0.1282246 0.0351418 -1.1062065 15 Br -1.2285086 0.0764079 -0.0234915 0.1072571 -1.2478601 -0.1027146 -0.0376717 -0.1197015 -1.4538872 16 Br -1.2285086 -0.0764079 -0.0234915 -0.1072571 -1.2478601 0.1027146 -0.0376717 0.1197015 -1.4538872 17 Br -1.4871994 0.0645955 0.1107564 0.0895003 -1.2667261 -0.0274724 0.1282246 -0.0351418 -1.1062065 18 Br -1.4871994 -0.0645955 0.1107564 -0.0895003 -1.2667261 0.0274724 0.1282246 0.0351418 -1.1062065 19 Br -1.2285086 0.0764079 -0.0234915 0.1072571 -1.2478601 -0.1027146 -0.0376717 -0.1197015 -1.4538872 20 Br -1.0023962 0.0000000 0.2732032 -0.0000000 -1.4465504 0.0000000 0.2922700 -0.0000000 -1.4673377 21 Br -1.3678953 0.0345731 -0.1384048 0.0887301 -1.3001282 -0.1149572 -0.1215717 -0.1203430 -1.2511746 22 Br -1.4871994 0.0645955 0.1107564 0.0895003 -1.2667261 -0.0274724 0.1282246 -0.0351418 -1.1062065 23 Br -1.2285086 -0.0764079 -0.0234915 -0.1072571 -1.2478601 0.1027146 -0.0376717 0.1197015 -1.4538872 24 Br -1.3678953 -0.0345731 -0.1384048 -0.0887301 -1.3001282 0.1149572 -0.1215717 0.1203430 -1.2511746 25 O -2.1073271 -0.0433178 -0.0403967 -0.0469432 -2.0543344 -0.1323492 -0.1344005 -0.1344074 -2.1148298 26 O -1.9677573 0.0278250 -0.0744192 -0.0506144 -1.9712864 0.6321308 -0.0604409 0.6741928 -2.3103328 27 O -2.1073271 0.0433178 -0.0403967 0.0469432 -2.0543344 0.1323492 -0.1344005 0.1344074 -2.1148298 28 O -1.9677573 -0.0278250 -0.0744192 0.0506144 -1.9712864 -0.6321308 -0.0604409 -0.6741928 -2.3103328 29 O -1.9677573 0.0278250 -0.0744192 -0.0506144 -1.9712864 0.6321308 -0.0604409 0.6741928 -2.3103328 30 O -2.1073271 -0.0433178 -0.0403967 -0.0469432 -2.0543344 -0.1323492 -0.1344005 -0.1344074 -2.1148298 31 O -1.9677573 -0.0278250 -0.0744192 0.0506144 -1.9712864 -0.6321308 -0.0604409 -0.6741928 -2.3103328 32 O -2.1073271 0.0433178 -0.0403967 0.0469432 -2.0543344 0.1323492 -0.1344005 0.1344074 -2.1148298 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 21336/21336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4770 Number of blocks in projector: 4770 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1044 Use submatrix version of eigh solver. (1) Block: 500 / 1044 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1044 / 1044 (2) Block: 250 / 544 (2) 235 eigenvectors found. (2) Block: 544 / 544 (2) 280 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 527 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 17 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 236 eigenvectors found. (2) Block: 508 / 508 (2) 245 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 494 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 236 eigenvectors found. (2) Block: 508 / 508 (2) 245 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 494 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4770, 4693), data: False |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (1008, 994), data: False |-- (1008, 14), data: (1008, 28) @ (28, 14) |-- (508, 494), data: False |-- (508, 13), data: (508, 27) @ (27, 13) |-- (258, 245), data: True |-- (250, 236), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (1008, 994), data: False |-- (1008, 14), data: (1008, 28) @ (28, 14) |-- (508, 494), data: False |-- (508, 13), data: (508, 27) @ (27, 13) |-- (258, 245), data: True |-- (250, 236), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (1044, 1025), data: False |-- (1044, 17), data: (1044, 36) @ (36, 17) |-- (544, 527), data: False |-- (544, 12), data: (544, 29) @ (29, 12) |-- (294, 280), data: True |-- (250, 235), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.403 Solver_block: 200 / 960 - Time: 1.288 Solver_block: 300 / 960 - Time: 1.287 Solver_block: 400 / 960 - Time: 1.292 Solver_block: 500 / 960 - Time: 1.282 Solver_block: 600 / 960 - Time: 1.285 Solver_block: 700 / 960 - Time: 1.304 Solver_block: 800 / 960 - Time: 1.292 Solver_block: 900 / 960 - Time: 1.282 Solver_block: 960 / 960 - Time: 0.862 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.898 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 21336/21336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4770 Number of blocks in projector: 4770 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1044 Use submatrix version of eigh solver. (1) Block: 500 / 1044 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1044 / 1044 (2) Block: 250 / 544 (2) 235 eigenvectors found. (2) Block: 544 / 544 (2) 280 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 527 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 17 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 236 eigenvectors found. (2) Block: 508 / 508 (2) 245 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 494 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 236 eigenvectors found. (2) Block: 508 / 508 (2) 245 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 494 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4770, 4693), data: False |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (1008, 994), data: False |-- (1008, 14), data: (1008, 28) @ (28, 14) |-- (508, 494), data: False |-- (508, 13), data: (508, 27) @ (27, 13) |-- (258, 245), data: True |-- (250, 236), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (1008, 994), data: False |-- (1008, 14), data: (1008, 28) @ (28, 14) |-- (508, 494), data: False |-- (508, 13), data: (508, 27) @ (27, 13) |-- (258, 245), data: True |-- (250, 236), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (1044, 1025), data: False |-- (1044, 17), data: (1044, 36) @ (36, 17) |-- (544, 527), data: False |-- (544, 12), data: (544, 29) @ (29, 12) |-- (294, 280), data: True |-- (250, 235), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:55:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:55:48]------------------------- 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): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.858801465139586 -7.576293964999998 0.000000000000000 b 4.858801465139586 7.576293964999998 0.000000000000000 c -3.096263577095067 0.000000000000000 11.611652410474123 Atomic positions (fractional): 1 Ba 0.57149958283066 0.32591334802886 0.01631483484101 137.327 2 Ba 0.79176504444823 0.20823495555177 0.75000000000000 137.327 3 Ba 0.91590788382272 0.76391033780087 0.86501175295847 137.327 4 Ba 0.08409211617728 0.23608966219913 0.13498824704153 137.327 5 Ba 0.32591334802886 0.57149958283066 0.51631483484101 137.327 6 Ba 0.23608966219913 0.08409211617728 0.63498824704153 137.327 7 Ba 0.20823495555177 0.79176504444823 0.25000000000000 137.327 8 Ba 0.42850041716934 0.67408665197114 0.98368516515899 137.327 9 Ba 0.76391033780087 0.91590788382272 0.36501175295847 137.327 10 Ba 0.67408665197114 0.42850041716934 0.48368516515899 137.327 11 Si 0.57560756102740 0.42439243897260 0.75000000000000 28.085 12 Si 0.42439243897260 0.57560756102740 0.25000000000000 28.085 13 Br 0.75720459062175 0.24279540937825 0.25000000000000 79.904 14 Br 0.71821545180090 0.01739775985805 0.95117305914835 79.904 15 Br 0.84709167448229 0.78263627228379 0.13228262015647 79.904 16 Br 0.78263627228379 0.84709167448229 0.63228262015647 79.904 17 Br 0.98260224014195 0.28178454819910 0.54882694085165 79.904 18 Br 0.28178454819910 0.98260224014195 0.04882694085165 79.904 19 Br 0.15290832551771 0.21736372771621 0.86771737984353 79.904 20 Br 0.24279540937825 0.75720459062175 0.75000000000000 79.904 21 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 22 Br 0.01739775985805 0.71821545180090 0.45117305914835 79.904 23 Br 0.21736372771621 0.15290832551771 0.36771737984353 79.904 24 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 25 O 0.23970385086271 0.52212479312557 0.28490739179949 15.999 26 O 0.55712614912389 0.59692898119294 0.36710456779513 15.999 27 O 0.52212479312557 0.23970385086271 0.78490739179949 15.999 28 O 0.59692898119294 0.55712614912389 0.86710456779513 15.999 29 O 0.44287385087611 0.40307101880706 0.63289543220487 15.999 30 O 0.76029614913729 0.47787520687443 0.71509260820051 15.999 31 O 0.40307101880706 0.44287385087611 0.13289543220488 15.999 32 O 0.47787520687443 0.76029614913729 0.21509260820051 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.435205860558344 0.000000000000000 0.000000000000000 b 0.000000000000000 15.152587929999996 0.000000000000000 c -3.096263577095067 0.000000000000000 11.611652410474123 Atomic positions (fractional): 1 Ba 0.22435323271488 0.87720688259910 0.01631483484101 137.327 > 1 2 Ba 0.72435323271488 0.87720688259910 0.01631483484101 137.327 > 1 3 Ba 0.25000000000000 0.70823495555177 0.75000000000000 137.327 > 3 4 Ba 0.75000000000000 0.70823495555177 0.75000000000000 137.327 > 3 5 Ba 0.41995455540590 0.92400122698907 0.86501175295847 137.327 > 5 6 Ba 0.91995455540590 0.92400122698907 0.86501175295847 137.327 > 5 7 Ba 0.08004544459410 0.07599877301093 0.13498824704153 137.327 > 7 8 Ba 0.58004544459410 0.07599877301093 0.13498824704153 137.327 > 7 9 Ba 0.22435323271488 0.12279311740090 0.51631483484101 137.327 > 9 10 Ba 0.72435323271488 0.12279311740090 0.51631483484101 137.327 > 9 11 Ba 0.08004544459410 0.92400122698907 0.63498824704153 137.327 > 11 12 Ba 0.58004544459410 0.92400122698907 0.63498824704153 137.327 > 11 13 Ba 0.25000000000000 0.29176504444823 0.25000000000000 137.327 > 13 14 Ba 0.75000000000000 0.29176504444823 0.25000000000000 137.327 > 13 15 Ba 0.27564676728512 0.12279311740090 0.98368516515899 137.327 > 15 16 Ba 0.77564676728512 0.12279311740090 0.98368516515899 137.327 > 15 17 Ba 0.41995455540590 0.07599877301093 0.36501175295847 137.327 > 17 18 Ba 0.91995455540590 0.07599877301093 0.36501175295847 137.327 > 17 19 Ba 0.27564676728512 0.87720688259910 0.48368516515899 137.327 > 19 20 Ba 0.77564676728512 0.87720688259910 0.48368516515899 137.327 > 19 21 Ba 0.47435323271488 0.37720688259910 0.01631483484101 137.327 > 1 22 Ba 0.97435323271488 0.37720688259910 0.01631483484101 137.327 > 1 23 Ba 0.00000000000000 0.20823495555177 0.75000000000000 137.327 > 3 24 Ba 0.50000000000000 0.20823495555177 0.75000000000000 137.327 > 3 25 Ba 0.16995455540590 0.42400122698907 0.86501175295847 137.327 > 5 26 Ba 0.66995455540590 0.42400122698907 0.86501175295847 137.327 > 5 27 Ba 0.33004544459410 0.57599877301093 0.13498824704153 137.327 > 7 28 Ba 0.83004544459410 0.57599877301093 0.13498824704153 137.327 > 7 29 Ba 0.47435323271488 0.62279311740090 0.51631483484101 137.327 > 9 30 Ba 0.97435323271488 0.62279311740090 0.51631483484101 137.327 > 9 31 Ba 0.33004544459410 0.42400122698907 0.63498824704153 137.327 > 11 32 Ba 0.83004544459410 0.42400122698907 0.63498824704153 137.327 > 11 33 Ba 0.00000000000000 0.79176504444823 0.25000000000000 137.327 > 13 34 Ba 0.50000000000000 0.79176504444823 0.25000000000000 137.327 > 13 35 Ba 0.02564676728512 0.62279311740090 0.98368516515899 137.327 > 15 36 Ba 0.52564676728512 0.62279311740090 0.98368516515899 137.327 > 15 37 Ba 0.16995455540590 0.57599877301093 0.36501175295847 137.327 > 17 38 Ba 0.66995455540590 0.57599877301093 0.36501175295847 137.327 > 17 39 Ba 0.02564676728512 0.37720688259910 0.48368516515899 137.327 > 19 40 Ba 0.52564676728512 0.37720688259910 0.48368516515899 137.327 > 19 41 Si 0.25000000000000 0.92439243897260 0.75000000000000 28.085 > 41 42 Si 0.75000000000000 0.92439243897260 0.75000000000000 28.085 > 41 43 Si 0.25000000000000 0.07560756102740 0.25000000000000 28.085 > 43 44 Si 0.75000000000000 0.07560756102740 0.25000000000000 28.085 > 43 45 Si 0.00000000000000 0.42439243897260 0.75000000000000 28.085 > 41 46 Si 0.50000000000000 0.42439243897260 0.75000000000000 28.085 > 41 47 Si 0.00000000000000 0.57560756102740 0.25000000000000 28.085 > 43 48 Si 0.50000000000000 0.57560756102740 0.25000000000000 28.085 > 43 49 Br 0.25000000000000 0.74279540937825 0.25000000000000 79.904 > 49 50 Br 0.75000000000000 0.74279540937825 0.25000000000000 79.904 > 49 51 Br 0.18390330291474 0.64959115402858 0.95117305914835 79.904 > 51 52 Br 0.68390330291474 0.64959115402858 0.95117305914835 79.904 > 51 53 Br 0.40743198669152 0.96777229890075 0.13228262015647 79.904 > 53 54 Br 0.90743198669152 0.96777229890075 0.13228262015647 79.904 > 53 55 Br 0.40743198669152 0.03222770109925 0.63228262015647 79.904 > 55 56 Br 0.90743198669152 0.03222770109925 0.63228262015647 79.904 > 55 57 Br 0.31609669708526 0.64959115402858 0.54882694085165 79.904 > 57 58 Br 0.81609669708526 0.64959115402858 0.54882694085165 79.904 > 57 59 Br 0.31609669708526 0.35040884597143 0.04882694085165 79.904 > 59 60 Br 0.81609669708526 0.35040884597143 0.04882694085165 79.904 > 59 61 Br 0.09256801330848 0.03222770109925 0.86771737984353 79.904 > 61 62 Br 0.59256801330848 0.03222770109925 0.86771737984353 79.904 > 61 63 Br 0.25000000000000 0.25720459062175 0.75000000000000 79.904 > 63 64 Br 0.75000000000000 0.25720459062175 0.75000000000000 79.904 > 63 65 Br 0.37500000000000 0.25000000000000 0.50000000000000 79.904 > 65 66 Br 0.87500000000000 0.25000000000000 0.50000000000000 79.904 > 65 67 Br 0.18390330291474 0.35040884597143 0.45117305914835 79.904 > 67 68 Br 0.68390330291474 0.35040884597143 0.45117305914835 79.904 > 67 69 Br 0.09256801330848 0.96777229890075 0.36771737984353 79.904 > 69 70 Br 0.59256801330848 0.96777229890075 0.36771737984353 79.904 > 69 71 Br 0.37500000000000 0.75000000000000 0.00000000000000 79.904 > 71 72 Br 0.87500000000000 0.75000000000000 0.00000000000000 79.904 > 71 73 Br 0.00000000000000 0.24279540937825 0.25000000000000 79.904 > 49 74 Br 0.50000000000000 0.24279540937825 0.25000000000000 79.904 > 49 75 Br 0.43390330291474 0.14959115402858 0.95117305914835 79.904 > 51 76 Br 0.93390330291474 0.14959115402858 0.95117305914835 79.904 > 51 77 Br 0.15743198669152 0.46777229890075 0.13228262015647 79.904 > 53 78 Br 0.65743198669152 0.46777229890075 0.13228262015647 79.904 > 53 79 Br 0.15743198669152 0.53222770109925 0.63228262015647 79.904 > 55 80 Br 0.65743198669152 0.53222770109925 0.63228262015647 79.904 > 55 81 Br 0.06609669708526 0.14959115402858 0.54882694085165 79.904 > 57 82 Br 0.56609669708526 0.14959115402858 0.54882694085165 79.904 > 57 83 Br 0.06609669708526 0.85040884597142 0.04882694085165 79.904 > 59 84 Br 0.56609669708526 0.85040884597142 0.04882694085165 79.904 > 59 85 Br 0.34256801330848 0.53222770109925 0.86771737984353 79.904 > 61 86 Br 0.84256801330848 0.53222770109925 0.86771737984353 79.904 > 61 87 Br 0.00000000000000 0.75720459062175 0.75000000000000 79.904 > 63 88 Br 0.50000000000000 0.75720459062175 0.75000000000000 79.904 > 63 89 Br 0.12500000000000 0.75000000000000 0.50000000000000 79.904 > 65 90 Br 0.62500000000000 0.75000000000000 0.50000000000000 79.904 > 65 91 Br 0.43390330291474 0.85040884597142 0.45117305914835 79.904 > 67 92 Br 0.93390330291474 0.85040884597142 0.45117305914835 79.904 > 67 93 Br 0.34256801330848 0.46777229890075 0.36771737984353 79.904 > 69 94 Br 0.84256801330848 0.46777229890075 0.36771737984353 79.904 > 69 95 Br 0.12500000000000 0.25000000000000 0.00000000000000 79.904 > 71 96 Br 0.62500000000000 0.25000000000000 0.00000000000000 79.904 > 71 97 O 0.19045716099707 0.14121047113143 0.28490739179949 15.999 > 97 98 O 0.69045716099707 0.14121047113143 0.28490739179949 15.999 > 97 99 O 0.28851378257921 0.01990141603452 0.36710456779513 15.999 > 99 100 O 0.78851378257921 0.01990141603452 0.36710456779513 15.999 > 99 101 O 0.19045716099707 0.85878952886857 0.78490739179949 15.999 > 101 102 O 0.69045716099707 0.85878952886857 0.78490739179949 15.999 > 101 103 O 0.28851378257921 0.98009858396548 0.86710456779513 15.999 > 103 104 O 0.78851378257921 0.98009858396548 0.86710456779513 15.999 > 103 105 O 0.21148621742079 0.98009858396548 0.63289543220487 15.999 > 105 106 O 0.71148621742079 0.98009858396548 0.63289543220487 15.999 > 105 107 O 0.30954283900293 0.85878952886857 0.71509260820051 15.999 > 107 108 O 0.80954283900293 0.85878952886857 0.71509260820051 15.999 > 107 109 O 0.21148621742079 0.01990141603452 0.13289543220488 15.999 > 109 110 O 0.71148621742079 0.01990141603452 0.13289543220488 15.999 > 109 111 O 0.30954283900293 0.14121047113143 0.21509260820051 15.999 > 111 112 O 0.80954283900293 0.14121047113143 0.21509260820051 15.999 > 111 113 O 0.44045716099707 0.64121047113143 0.28490739179949 15.999 > 97 114 O 0.94045716099707 0.64121047113143 0.28490739179949 15.999 > 97 115 O 0.03851378257921 0.51990141603452 0.36710456779513 15.999 > 99 116 O 0.53851378257921 0.51990141603452 0.36710456779513 15.999 > 99 117 O 0.44045716099707 0.35878952886857 0.78490739179949 15.999 > 101 118 O 0.94045716099707 0.35878952886857 0.78490739179949 15.999 > 101 119 O 0.03851378257921 0.48009858396548 0.86710456779513 15.999 > 103 120 O 0.53851378257921 0.48009858396548 0.86710456779513 15.999 > 103 121 O 0.46148621742079 0.48009858396548 0.63289543220487 15.999 > 105 122 O 0.96148621742079 0.48009858396548 0.63289543220487 15.999 > 105 123 O 0.05954283900293 0.35878952886857 0.71509260820051 15.999 > 107 124 O 0.55954283900293 0.35878952886857 0.71509260820051 15.999 > 107 125 O 0.46148621742079 0.51990141603452 0.13289543220488 15.999 > 109 126 O 0.96148621742079 0.51990141603452 0.13289543220488 15.999 > 109 127 O 0.05954283900293 0.64121047113143 0.21509260820051 15.999 > 111 128 O 0.55954283900293 0.64121047113143 0.21509260820051 15.999 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5639762 0.0000000 -0.0257591 0.0000000 3.5838053 0.0000000 -0.0257625 0.0000000 3.6389912 -------------------------- Born effective charges -------------------------- 1 Ba 2.7037503 -0.0531766 -0.2447902 -0.0856982 2.7664746 0.0685037 -0.1747957 0.0726963 2.7747801 2 Ba 2.2399917 0.0000000 -0.0327917 -0.0000000 3.0355484 0.0000000 -0.0913282 -0.0000000 2.5562587 3 Ba 2.7993334 0.0645510 0.1669140 0.0469417 2.3965775 -0.0454311 0.1259421 0.0058838 2.6913162 4 Ba 2.7993334 0.0645510 0.1669140 0.0469417 2.3965775 -0.0454311 0.1259421 0.0058838 2.6913162 5 Ba 2.7037503 0.0531766 -0.2447902 0.0856982 2.7664746 -0.0685037 -0.1747957 -0.0726963 2.7747801 6 Ba 2.7993334 -0.0645510 0.1669140 -0.0469417 2.3965775 0.0454311 0.1259421 -0.0058838 2.6913162 7 Ba 2.2399917 0.0000000 -0.0327917 -0.0000000 3.0355484 0.0000000 -0.0913282 -0.0000000 2.5562587 8 Ba 2.7037503 -0.0531766 -0.2447902 -0.0856982 2.7664746 0.0685037 -0.1747957 0.0726963 2.7747801 9 Ba 2.7993334 -0.0645510 0.1669140 -0.0469417 2.3965775 0.0454311 0.1259421 -0.0058838 2.6913162 10 Ba 2.7037503 0.0531766 -0.2447902 0.0856982 2.7664746 -0.0685037 -0.1747957 -0.0726963 2.7747801 11 Si 2.7057173 0.0000000 0.1088477 -0.0000000 2.4654398 0.0000000 0.2269139 -0.0000000 3.2005738 12 Si 2.7057173 0.0000000 0.1088477 -0.0000000 2.4654398 0.0000000 0.2269139 -0.0000000 3.2005738 13 Br -1.0023962 0.0000000 0.2732032 -0.0000000 -1.4465504 0.0000000 0.2922700 -0.0000000 -1.4673377 14 Br -1.4871994 -0.0645955 0.1107564 -0.0895003 -1.2667261 0.0274724 0.1282246 0.0351418 -1.1062065 15 Br -1.2285086 0.0764079 -0.0234915 0.1072571 -1.2478601 -0.1027146 -0.0376717 -0.1197015 -1.4538872 16 Br -1.2285086 -0.0764079 -0.0234915 -0.1072571 -1.2478601 0.1027146 -0.0376717 0.1197015 -1.4538872 17 Br -1.4871994 0.0645955 0.1107564 0.0895003 -1.2667261 -0.0274724 0.1282246 -0.0351418 -1.1062065 18 Br -1.4871994 -0.0645955 0.1107564 -0.0895003 -1.2667261 0.0274724 0.1282246 0.0351418 -1.1062065 19 Br -1.2285086 0.0764079 -0.0234915 0.1072571 -1.2478601 -0.1027146 -0.0376717 -0.1197015 -1.4538872 20 Br -1.0023962 0.0000000 0.2732032 -0.0000000 -1.4465504 0.0000000 0.2922700 -0.0000000 -1.4673377 21 Br -1.3678953 0.0345731 -0.1384048 0.0887301 -1.3001282 -0.1149572 -0.1215717 -0.1203430 -1.2511746 22 Br -1.4871994 0.0645955 0.1107564 0.0895003 -1.2667261 -0.0274724 0.1282246 -0.0351418 -1.1062065 23 Br -1.2285086 -0.0764079 -0.0234915 -0.1072571 -1.2478601 0.1027146 -0.0376717 0.1197015 -1.4538872 24 Br -1.3678953 -0.0345731 -0.1384048 -0.0887301 -1.3001282 0.1149572 -0.1215717 0.1203430 -1.2511746 25 O -2.1073271 -0.0433178 -0.0403967 -0.0469432 -2.0543344 -0.1323492 -0.1344005 -0.1344074 -2.1148298 26 O -1.9677573 0.0278250 -0.0744192 -0.0506144 -1.9712864 0.6321308 -0.0604409 0.6741928 -2.3103328 27 O -2.1073271 0.0433178 -0.0403967 0.0469432 -2.0543344 0.1323492 -0.1344005 0.1344074 -2.1148298 28 O -1.9677573 -0.0278250 -0.0744192 0.0506144 -1.9712864 -0.6321308 -0.0604409 -0.6741928 -2.3103328 29 O -1.9677573 0.0278250 -0.0744192 -0.0506144 -1.9712864 0.6321308 -0.0604409 0.6741928 -2.3103328 30 O -2.1073271 -0.0433178 -0.0403967 -0.0469432 -2.0543344 -0.1323492 -0.1344005 -0.1344074 -2.1148298 31 O -1.9677573 -0.0278250 -0.0744192 0.0506144 -1.9712864 -0.6321308 -0.0604409 -0.6741928 -2.3103328 32 O -2.1073271 0.0433178 -0.0403967 0.0469432 -2.0543344 0.1323492 -0.1344005 0.1344074 -2.1148298 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0026 0.0000 0.0097] [ 0.0026 0.0000 -0.0097] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0026 0.0000 0.0097] [ 0.0026 0.0000 -0.0097] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0026 0.0000 0.0097] [ 0.0026 0.0000 -0.0097] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0026 0.0000 0.0097] [ 0.0026 0.0000 -0.0097] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0026 0.0000 0.0097] [ 0.0026 0.0000 -0.0097] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0026 0.0000 0.0097] [ 0.0026 0.0000 -0.0097] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0026 0.0000 0.0097] [ 0.0026 0.0000 -0.0097] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0026 0.0000 0.0097] [ 0.0026 0.0000 -0.0097] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0026 0.0000 0.0097] [ 0.0026 0.0000 -0.0097] Computing fc3[ 99, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0026 0.0000 0.0097] [ 0.0026 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 10:56:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:56:41]------------------------- 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): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.858801465139586 -7.576293964999998 0.000000000000000 b 4.858801465139586 7.576293964999998 0.000000000000000 c -3.096263577095067 0.000000000000000 11.611652410474123 Atomic positions (fractional): 1 Ba 0.57149958283066 0.32591334802886 0.01631483484101 137.327 2 Ba 0.79176504444823 0.20823495555177 0.75000000000000 137.327 3 Ba 0.91590788382272 0.76391033780087 0.86501175295847 137.327 4 Ba 0.08409211617728 0.23608966219913 0.13498824704153 137.327 5 Ba 0.32591334802886 0.57149958283066 0.51631483484101 137.327 6 Ba 0.23608966219913 0.08409211617728 0.63498824704153 137.327 7 Ba 0.20823495555177 0.79176504444823 0.25000000000000 137.327 8 Ba 0.42850041716934 0.67408665197114 0.98368516515899 137.327 9 Ba 0.76391033780087 0.91590788382272 0.36501175295847 137.327 10 Ba 0.67408665197114 0.42850041716934 0.48368516515899 137.327 11 Si 0.57560756102740 0.42439243897260 0.75000000000000 28.085 12 Si 0.42439243897260 0.57560756102740 0.25000000000000 28.085 13 Br 0.75720459062175 0.24279540937825 0.25000000000000 79.904 14 Br 0.71821545180090 0.01739775985805 0.95117305914835 79.904 15 Br 0.84709167448229 0.78263627228379 0.13228262015647 79.904 16 Br 0.78263627228379 0.84709167448229 0.63228262015647 79.904 17 Br 0.98260224014195 0.28178454819910 0.54882694085165 79.904 18 Br 0.28178454819910 0.98260224014195 0.04882694085165 79.904 19 Br 0.15290832551771 0.21736372771621 0.86771737984353 79.904 20 Br 0.24279540937825 0.75720459062175 0.75000000000000 79.904 21 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 22 Br 0.01739775985805 0.71821545180090 0.45117305914835 79.904 23 Br 0.21736372771621 0.15290832551771 0.36771737984353 79.904 24 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 25 O 0.23970385086271 0.52212479312557 0.28490739179949 15.999 26 O 0.55712614912389 0.59692898119294 0.36710456779513 15.999 27 O 0.52212479312557 0.23970385086271 0.78490739179949 15.999 28 O 0.59692898119294 0.55712614912389 0.86710456779513 15.999 29 O 0.44287385087611 0.40307101880706 0.63289543220487 15.999 30 O 0.76029614913729 0.47787520687443 0.71509260820051 15.999 31 O 0.40307101880706 0.44287385087611 0.13289543220488 15.999 32 O 0.47787520687443 0.76029614913729 0.21509260820051 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.435205860558344 0.000000000000000 0.000000000000000 b 0.000000000000000 15.152587929999996 0.000000000000000 c -3.096263577095067 0.000000000000000 11.611652410474123 Atomic positions (fractional): 1 Ba 0.22435323271488 0.87720688259910 0.01631483484101 137.327 > 1 2 Ba 0.72435323271488 0.87720688259910 0.01631483484101 137.327 > 1 3 Ba 0.25000000000000 0.70823495555177 0.75000000000000 137.327 > 3 4 Ba 0.75000000000000 0.70823495555177 0.75000000000000 137.327 > 3 5 Ba 0.41995455540590 0.92400122698907 0.86501175295847 137.327 > 5 6 Ba 0.91995455540590 0.92400122698907 0.86501175295847 137.327 > 5 7 Ba 0.08004544459410 0.07599877301093 0.13498824704153 137.327 > 7 8 Ba 0.58004544459410 0.07599877301093 0.13498824704153 137.327 > 7 9 Ba 0.22435323271488 0.12279311740090 0.51631483484101 137.327 > 9 10 Ba 0.72435323271488 0.12279311740090 0.51631483484101 137.327 > 9 11 Ba 0.08004544459410 0.92400122698907 0.63498824704153 137.327 > 11 12 Ba 0.58004544459410 0.92400122698907 0.63498824704153 137.327 > 11 13 Ba 0.25000000000000 0.29176504444823 0.25000000000000 137.327 > 13 14 Ba 0.75000000000000 0.29176504444823 0.25000000000000 137.327 > 13 15 Ba 0.27564676728512 0.12279311740090 0.98368516515899 137.327 > 15 16 Ba 0.77564676728512 0.12279311740090 0.98368516515899 137.327 > 15 17 Ba 0.41995455540590 0.07599877301093 0.36501175295847 137.327 > 17 18 Ba 0.91995455540590 0.07599877301093 0.36501175295847 137.327 > 17 19 Ba 0.27564676728512 0.87720688259910 0.48368516515899 137.327 > 19 20 Ba 0.77564676728512 0.87720688259910 0.48368516515899 137.327 > 19 21 Ba 0.47435323271488 0.37720688259910 0.01631483484101 137.327 > 1 22 Ba 0.97435323271488 0.37720688259910 0.01631483484101 137.327 > 1 23 Ba 0.00000000000000 0.20823495555177 0.75000000000000 137.327 > 3 24 Ba 0.50000000000000 0.20823495555177 0.75000000000000 137.327 > 3 25 Ba 0.16995455540590 0.42400122698907 0.86501175295847 137.327 > 5 26 Ba 0.66995455540590 0.42400122698907 0.86501175295847 137.327 > 5 27 Ba 0.33004544459410 0.57599877301093 0.13498824704153 137.327 > 7 28 Ba 0.83004544459410 0.57599877301093 0.13498824704153 137.327 > 7 29 Ba 0.47435323271488 0.62279311740090 0.51631483484101 137.327 > 9 30 Ba 0.97435323271488 0.62279311740090 0.51631483484101 137.327 > 9 31 Ba 0.33004544459410 0.42400122698907 0.63498824704153 137.327 > 11 32 Ba 0.83004544459410 0.42400122698907 0.63498824704153 137.327 > 11 33 Ba 0.00000000000000 0.79176504444823 0.25000000000000 137.327 > 13 34 Ba 0.50000000000000 0.79176504444823 0.25000000000000 137.327 > 13 35 Ba 0.02564676728512 0.62279311740090 0.98368516515899 137.327 > 15 36 Ba 0.52564676728512 0.62279311740090 0.98368516515899 137.327 > 15 37 Ba 0.16995455540590 0.57599877301093 0.36501175295847 137.327 > 17 38 Ba 0.66995455540590 0.57599877301093 0.36501175295847 137.327 > 17 39 Ba 0.02564676728512 0.37720688259910 0.48368516515899 137.327 > 19 40 Ba 0.52564676728512 0.37720688259910 0.48368516515899 137.327 > 19 41 Si 0.25000000000000 0.92439243897260 0.75000000000000 28.085 > 41 42 Si 0.75000000000000 0.92439243897260 0.75000000000000 28.085 > 41 43 Si 0.25000000000000 0.07560756102740 0.25000000000000 28.085 > 43 44 Si 0.75000000000000 0.07560756102740 0.25000000000000 28.085 > 43 45 Si 0.00000000000000 0.42439243897260 0.75000000000000 28.085 > 41 46 Si 0.50000000000000 0.42439243897260 0.75000000000000 28.085 > 41 47 Si 0.00000000000000 0.57560756102740 0.25000000000000 28.085 > 43 48 Si 0.50000000000000 0.57560756102740 0.25000000000000 28.085 > 43 49 Br 0.25000000000000 0.74279540937825 0.25000000000000 79.904 > 49 50 Br 0.75000000000000 0.74279540937825 0.25000000000000 79.904 > 49 51 Br 0.18390330291474 0.64959115402858 0.95117305914835 79.904 > 51 52 Br 0.68390330291474 0.64959115402858 0.95117305914835 79.904 > 51 53 Br 0.40743198669152 0.96777229890075 0.13228262015647 79.904 > 53 54 Br 0.90743198669152 0.96777229890075 0.13228262015647 79.904 > 53 55 Br 0.40743198669152 0.03222770109925 0.63228262015647 79.904 > 55 56 Br 0.90743198669152 0.03222770109925 0.63228262015647 79.904 > 55 57 Br 0.31609669708526 0.64959115402858 0.54882694085165 79.904 > 57 58 Br 0.81609669708526 0.64959115402858 0.54882694085165 79.904 > 57 59 Br 0.31609669708526 0.35040884597143 0.04882694085165 79.904 > 59 60 Br 0.81609669708526 0.35040884597143 0.04882694085165 79.904 > 59 61 Br 0.09256801330848 0.03222770109925 0.86771737984353 79.904 > 61 62 Br 0.59256801330848 0.03222770109925 0.86771737984353 79.904 > 61 63 Br 0.25000000000000 0.25720459062175 0.75000000000000 79.904 > 63 64 Br 0.75000000000000 0.25720459062175 0.75000000000000 79.904 > 63 65 Br 0.37500000000000 0.25000000000000 0.50000000000000 79.904 > 65 66 Br 0.87500000000000 0.25000000000000 0.50000000000000 79.904 > 65 67 Br 0.18390330291474 0.35040884597143 0.45117305914835 79.904 > 67 68 Br 0.68390330291474 0.35040884597143 0.45117305914835 79.904 > 67 69 Br 0.09256801330848 0.96777229890075 0.36771737984353 79.904 > 69 70 Br 0.59256801330848 0.96777229890075 0.36771737984353 79.904 > 69 71 Br 0.37500000000000 0.75000000000000 0.00000000000000 79.904 > 71 72 Br 0.87500000000000 0.75000000000000 0.00000000000000 79.904 > 71 73 Br 0.00000000000000 0.24279540937825 0.25000000000000 79.904 > 49 74 Br 0.50000000000000 0.24279540937825 0.25000000000000 79.904 > 49 75 Br 0.43390330291474 0.14959115402858 0.95117305914835 79.904 > 51 76 Br 0.93390330291474 0.14959115402858 0.95117305914835 79.904 > 51 77 Br 0.15743198669152 0.46777229890075 0.13228262015647 79.904 > 53 78 Br 0.65743198669152 0.46777229890075 0.13228262015647 79.904 > 53 79 Br 0.15743198669152 0.53222770109925 0.63228262015647 79.904 > 55 80 Br 0.65743198669152 0.53222770109925 0.63228262015647 79.904 > 55 81 Br 0.06609669708526 0.14959115402858 0.54882694085165 79.904 > 57 82 Br 0.56609669708526 0.14959115402858 0.54882694085165 79.904 > 57 83 Br 0.06609669708526 0.85040884597142 0.04882694085165 79.904 > 59 84 Br 0.56609669708526 0.85040884597142 0.04882694085165 79.904 > 59 85 Br 0.34256801330848 0.53222770109925 0.86771737984353 79.904 > 61 86 Br 0.84256801330848 0.53222770109925 0.86771737984353 79.904 > 61 87 Br 0.00000000000000 0.75720459062175 0.75000000000000 79.904 > 63 88 Br 0.50000000000000 0.75720459062175 0.75000000000000 79.904 > 63 89 Br 0.12500000000000 0.75000000000000 0.50000000000000 79.904 > 65 90 Br 0.62500000000000 0.75000000000000 0.50000000000000 79.904 > 65 91 Br 0.43390330291474 0.85040884597142 0.45117305914835 79.904 > 67 92 Br 0.93390330291474 0.85040884597142 0.45117305914835 79.904 > 67 93 Br 0.34256801330848 0.46777229890075 0.36771737984353 79.904 > 69 94 Br 0.84256801330848 0.46777229890075 0.36771737984353 79.904 > 69 95 Br 0.12500000000000 0.25000000000000 0.00000000000000 79.904 > 71 96 Br 0.62500000000000 0.25000000000000 0.00000000000000 79.904 > 71 97 O 0.19045716099707 0.14121047113143 0.28490739179949 15.999 > 97 98 O 0.69045716099707 0.14121047113143 0.28490739179949 15.999 > 97 99 O 0.28851378257921 0.01990141603452 0.36710456779513 15.999 > 99 100 O 0.78851378257921 0.01990141603452 0.36710456779513 15.999 > 99 101 O 0.19045716099707 0.85878952886857 0.78490739179949 15.999 > 101 102 O 0.69045716099707 0.85878952886857 0.78490739179949 15.999 > 101 103 O 0.28851378257921 0.98009858396548 0.86710456779513 15.999 > 103 104 O 0.78851378257921 0.98009858396548 0.86710456779513 15.999 > 103 105 O 0.21148621742079 0.98009858396548 0.63289543220487 15.999 > 105 106 O 0.71148621742079 0.98009858396548 0.63289543220487 15.999 > 105 107 O 0.30954283900293 0.85878952886857 0.71509260820051 15.999 > 107 108 O 0.80954283900293 0.85878952886857 0.71509260820051 15.999 > 107 109 O 0.21148621742079 0.01990141603452 0.13289543220488 15.999 > 109 110 O 0.71148621742079 0.01990141603452 0.13289543220488 15.999 > 109 111 O 0.30954283900293 0.14121047113143 0.21509260820051 15.999 > 111 112 O 0.80954283900293 0.14121047113143 0.21509260820051 15.999 > 111 113 O 0.44045716099707 0.64121047113143 0.28490739179949 15.999 > 97 114 O 0.94045716099707 0.64121047113143 0.28490739179949 15.999 > 97 115 O 0.03851378257921 0.51990141603452 0.36710456779513 15.999 > 99 116 O 0.53851378257921 0.51990141603452 0.36710456779513 15.999 > 99 117 O 0.44045716099707 0.35878952886857 0.78490739179949 15.999 > 101 118 O 0.94045716099707 0.35878952886857 0.78490739179949 15.999 > 101 119 O 0.03851378257921 0.48009858396548 0.86710456779513 15.999 > 103 120 O 0.53851378257921 0.48009858396548 0.86710456779513 15.999 > 103 121 O 0.46148621742079 0.48009858396548 0.63289543220487 15.999 > 105 122 O 0.96148621742079 0.48009858396548 0.63289543220487 15.999 > 105 123 O 0.05954283900293 0.35878952886857 0.71509260820051 15.999 > 107 124 O 0.55954283900293 0.35878952886857 0.71509260820051 15.999 > 107 125 O 0.46148621742079 0.51990141603452 0.13289543220488 15.999 > 109 126 O 0.96148621742079 0.51990141603452 0.13289543220488 15.999 > 109 127 O 0.05954283900293 0.64121047113143 0.21509260820051 15.999 > 111 128 O 0.55954283900293 0.64121047113143 0.21509260820051 15.999 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5639762 0.0000000 -0.0257591 0.0000000 3.5838053 0.0000000 -0.0257625 0.0000000 3.6389912 -------------------------- Born effective charges -------------------------- 1 Ba 2.7037503 -0.0531766 -0.2447902 -0.0856982 2.7664746 0.0685037 -0.1747957 0.0726963 2.7747801 2 Ba 2.2399917 0.0000000 -0.0327917 -0.0000000 3.0355484 0.0000000 -0.0913282 -0.0000000 2.5562587 3 Ba 2.7993334 0.0645510 0.1669140 0.0469417 2.3965775 -0.0454311 0.1259421 0.0058838 2.6913162 4 Ba 2.7993334 0.0645510 0.1669140 0.0469417 2.3965775 -0.0454311 0.1259421 0.0058838 2.6913162 5 Ba 2.7037503 0.0531766 -0.2447902 0.0856982 2.7664746 -0.0685037 -0.1747957 -0.0726963 2.7747801 6 Ba 2.7993334 -0.0645510 0.1669140 -0.0469417 2.3965775 0.0454311 0.1259421 -0.0058838 2.6913162 7 Ba 2.2399917 0.0000000 -0.0327917 -0.0000000 3.0355484 0.0000000 -0.0913282 -0.0000000 2.5562587 8 Ba 2.7037503 -0.0531766 -0.2447902 -0.0856982 2.7664746 0.0685037 -0.1747957 0.0726963 2.7747801 9 Ba 2.7993334 -0.0645510 0.1669140 -0.0469417 2.3965775 0.0454311 0.1259421 -0.0058838 2.6913162 10 Ba 2.7037503 0.0531766 -0.2447902 0.0856982 2.7664746 -0.0685037 -0.1747957 -0.0726963 2.7747801 11 Si 2.7057173 0.0000000 0.1088477 -0.0000000 2.4654398 0.0000000 0.2269139 -0.0000000 3.2005738 12 Si 2.7057173 0.0000000 0.1088477 -0.0000000 2.4654398 0.0000000 0.2269139 -0.0000000 3.2005738 13 Br -1.0023962 0.0000000 0.2732032 -0.0000000 -1.4465504 0.0000000 0.2922700 -0.0000000 -1.4673377 14 Br -1.4871994 -0.0645955 0.1107564 -0.0895003 -1.2667261 0.0274724 0.1282246 0.0351418 -1.1062065 15 Br -1.2285086 0.0764079 -0.0234915 0.1072571 -1.2478601 -0.1027146 -0.0376717 -0.1197015 -1.4538872 16 Br -1.2285086 -0.0764079 -0.0234915 -0.1072571 -1.2478601 0.1027146 -0.0376717 0.1197015 -1.4538872 17 Br -1.4871994 0.0645955 0.1107564 0.0895003 -1.2667261 -0.0274724 0.1282246 -0.0351418 -1.1062065 18 Br -1.4871994 -0.0645955 0.1107564 -0.0895003 -1.2667261 0.0274724 0.1282246 0.0351418 -1.1062065 19 Br -1.2285086 0.0764079 -0.0234915 0.1072571 -1.2478601 -0.1027146 -0.0376717 -0.1197015 -1.4538872 20 Br -1.0023962 0.0000000 0.2732032 -0.0000000 -1.4465504 0.0000000 0.2922700 -0.0000000 -1.4673377 21 Br -1.3678953 0.0345731 -0.1384048 0.0887301 -1.3001282 -0.1149572 -0.1215717 -0.1203430 -1.2511746 22 Br -1.4871994 0.0645955 0.1107564 0.0895003 -1.2667261 -0.0274724 0.1282246 -0.0351418 -1.1062065 23 Br -1.2285086 -0.0764079 -0.0234915 -0.1072571 -1.2478601 0.1027146 -0.0376717 0.1197015 -1.4538872 24 Br -1.3678953 -0.0345731 -0.1384048 -0.0887301 -1.3001282 0.1149572 -0.1215717 0.1203430 -1.2511746 25 O -2.1073271 -0.0433178 -0.0403967 -0.0469432 -2.0543344 -0.1323492 -0.1344005 -0.1344074 -2.1148298 26 O -1.9677573 0.0278250 -0.0744192 -0.0506144 -1.9712864 0.6321308 -0.0604409 0.6741928 -2.3103328 27 O -2.1073271 0.0433178 -0.0403967 0.0469432 -2.0543344 0.1323492 -0.1344005 0.1344074 -2.1148298 28 O -1.9677573 -0.0278250 -0.0744192 0.0506144 -1.9712864 -0.6321308 -0.0604409 -0.6741928 -2.3103328 29 O -1.9677573 0.0278250 -0.0744192 -0.0506144 -1.9712864 0.6321308 -0.0604409 0.6741928 -2.3103328 30 O -2.1073271 -0.0433178 -0.0403967 -0.0469432 -2.0543344 -0.1323492 -0.1344005 -0.1344074 -2.1148298 31 O -1.9677573 -0.0278250 -0.0744192 0.0506144 -1.9712864 -0.6321308 -0.0604409 -0.6741928 -2.3103328 32 O -2.1073271 0.0433178 -0.0403967 0.0469432 -2.0543344 0.1323492 -0.1344005 0.1344074 -2.1148298 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 293, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 6.274 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.988 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.752 ( 0.000 0.000 0.000) 0.000 10.395 ( 0.000 0.000 0.000) 0.000 10.632 ( 0.000 0.000 0.000) 0.000 11.430 ( 0.000 0.000 0.000) 0.000 11.732 ( 0.000 0.000 0.000) 0.000 14.131 ( 0.000 0.000 0.000) 0.000 14.147 ( 0.000 0.000 0.000) 0.000 14.181 ( 0.000 0.000 0.000) 0.000 14.266 ( 0.000 0.000 0.000) 0.000 15.051 ( 0.000 0.000 0.000) 0.000 15.107 ( 0.000 0.000 0.000) 0.000 23.414 ( 0.000 0.000 0.000) 0.000 23.431 ( 0.000 0.000 0.000) 0.000 25.196 ( 0.000 0.000 0.000) 0.000 25.215 ( 0.000 0.000 0.000) 0.000 25.414 ( 0.000 0.000 0.000) 0.000 25.529 ( 0.000 0.000 0.000) 0.000 26.754 ( 0.000 0.000 0.000) 0.000 27.313 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 10.600 -10.581 5.721) 16.033 0.406 ( 14.967 -12.148 2.243) 19.407 0.605 ( 18.394 -15.982 5.784) 25.044 0.860 ( 6.329 4.752 1.867) 8.132 0.911 ( 0.012 -0.459 0.969) 1.072 1.154 ( 1.666 -0.304 -1.158) 2.051 1.271 ( -2.393 4.345 -0.685) 5.008 1.338 ( -1.782 -1.493 0.238) 2.337 1.340 ( 2.347 2.963 -2.788) 4.696 1.381 ( 0.505 -0.986 3.468) 3.641 1.474 ( 0.547 -3.467 -1.965) 4.022 1.551 ( 0.920 -1.020 -0.834) 1.607 1.645 ( -1.454 0.604 -1.438) 2.132 1.650 ( 0.222 4.231 0.194) 4.242 1.680 ( -0.279 -1.300 0.868) 1.588 1.713 ( 0.483 -1.625 0.876) 1.908 1.761 ( -3.973 -0.923 -1.597) 4.380 1.797 ( 0.483 0.224 -1.178) 1.292 1.868 ( -1.495 3.200 -7.733) 8.501 1.883 ( -2.306 0.116 6.495) 6.893 1.911 ( 0.840 -0.209 1.838) 2.032 1.986 ( -1.447 -0.027 -0.506) 1.534 2.044 ( -0.690 0.461 3.414) 3.514 2.114 ( -1.785 3.553 1.620) 4.293 2.146 ( 0.560 1.059 -3.821) 4.005 2.176 ( -1.836 3.336 3.480) 5.159 2.226 ( 2.373 2.980 -1.809) 4.217 2.255 ( -0.514 4.294 -0.035) 4.324 2.279 ( -0.529 0.813 -0.473) 1.079 2.318 ( -0.044 -2.539 -2.639) 3.662 2.392 ( 2.186 -2.074 -0.070) 3.014 2.414 ( -2.609 -2.778 -3.131) 4.932 2.462 ( -1.966 0.393 0.522) 2.072 2.538 ( -2.206 -0.571 0.225) 2.290 2.551 ( -2.114 -1.275 1.727) 3.013 2.604 ( 1.437 0.508 -2.456) 2.890 2.639 ( 1.685 -1.985 -0.096) 2.606 2.652 ( 0.796 -3.246 0.909) 3.464 2.717 ( -4.324 -1.370 0.127) 4.538 2.786 ( -1.190 0.318 6.609) 6.723 2.845 ( 0.174 -0.117 -0.785) 0.812 2.862 ( 3.726 -0.633 -1.965) 4.260 2.970 ( -1.527 -1.324 -0.692) 2.136 2.984 ( 1.889 0.396 3.186) 3.726 3.025 ( 1.279 1.417 0.831) 2.082 3.111 ( -2.063 0.237 -1.763) 2.724 3.155 ( 0.624 1.158 -1.926) 2.332 3.184 ( -0.979 1.912 1.372) 2.549 3.217 ( -1.191 -1.262 -0.721) 1.878 3.236 ( -1.506 -2.489 -0.715) 2.996 3.307 ( 0.769 0.246 0.701) 1.070 3.317 ( -0.379 -0.720 2.670) 2.791 3.350 ( -1.128 -1.858 0.161) 2.179 3.358 ( -1.100 -1.754 0.913) 2.263 3.472 ( -2.743 7.150 2.008) 7.917 3.662 ( -7.313 -2.114 1.258) 7.716 3.711 ( 0.624 0.515 -3.434) 3.528 3.814 ( 2.047 3.407 2.205) 4.545 3.896 ( 2.630 0.016 2.246) 3.459 3.995 ( -0.733 -0.789 -2.306) 2.545 4.028 ( 0.466 -1.548 -2.315) 2.823 4.071 ( 0.618 0.398 3.303) 3.384 4.229 ( 3.886 -0.764 -0.988) 4.081 4.422 ( 0.713 -1.283 -2.420) 2.830 4.472 ( 2.393 0.888 0.996) 2.740 4.582 ( 8.515 4.039 -14.815) 17.558 4.618 ( 0.152 0.182 1.939) 1.954 4.637 ( 0.679 0.177 1.836) 1.966 5.558 ( -4.542 -7.493 -1.526) 8.894 5.612 ( 0.039 -4.231 -0.327) 4.244 6.083 ( 5.045 1.687 -15.786) 16.658 6.293 ( 1.716 -0.856 -1.214) 2.270 6.585 ( 0.053 -0.227 -0.308) 0.386 6.646 ( 3.270 10.394 8.169) 13.618 6.710 ( -1.300 1.399 1.900) 2.694 7.094 ( -5.632 -10.691 -3.724) 12.645 7.711 ( -2.581 1.776 -1.644) 3.539 7.797 ( -2.201 8.520 18.863) 20.815 10.402 ( 0.205 -0.826 0.252) 0.887 10.628 ( -0.301 0.024 -0.411) 0.510 11.447 ( 1.561 0.054 0.736) 1.726 11.747 ( 1.068 -0.611 0.497) 1.327 14.135 ( -0.331 -0.059 0.431) 0.546 14.185 ( -0.177 -0.828 -0.420) 0.945 14.270 ( 0.917 -0.099 -1.073) 1.415 14.306 ( 1.198 -4.011 -9.982) 10.825 15.031 ( -1.100 1.110 -0.568) 1.663 15.262 ( 1.219 5.255 9.095) 10.575 23.414 ( -0.055 -0.005 0.056) 0.078 23.431 ( -0.080 -0.056 -0.034) 0.103 25.209 ( 1.206 -0.127 0.686) 1.393 25.331 ( 7.217 9.059 -6.038) 13.062 25.419 ( -0.019 -0.681 0.607) 0.912 25.697 ( -6.830 -13.783 -11.926) 19.465 26.889 ( -2.781 5.706 22.052) 22.947 27.285 ( -2.051 1.601 0.410) 2.634 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 5.475 -7.794 5.826) 11.165 0.792 ( 12.847 -8.366 5.660) 16.342 0.809 ( 1.839 -2.237 -0.514) 2.941 0.931 ( 3.252 2.877 -1.765) 4.687 1.087 ( 2.639 -4.399 3.604) 6.269 1.198 ( 4.022 -1.006 -1.403) 4.377 1.214 ( 2.083 -0.564 -0.490) 2.213 1.314 ( -2.410 -2.889 0.113) 3.764 1.355 ( 4.383 1.521 -1.403) 4.847 1.416 ( 1.798 -1.916 1.662) 3.109 1.513 ( -2.973 2.591 -7.140) 8.157 1.536 ( -2.013 2.800 -0.095) 3.450 1.572 ( -0.542 -0.325 -0.398) 0.747 1.632 ( 3.175 -0.657 0.334) 3.259 1.657 ( -2.650 -0.402 0.543) 2.735 1.717 ( -0.638 1.049 -1.835) 2.208 1.763 ( 1.057 -0.660 -1.581) 2.013 1.782 ( -0.790 1.458 -1.815) 2.458 1.818 ( 1.088 -0.749 4.256) 4.457 1.866 ( -0.584 0.130 2.912) 2.973 1.934 ( -0.986 2.045 0.199) 2.279 1.964 ( 0.583 -1.732 2.526) 3.118 2.025 ( -4.993 2.748 3.796) 6.848 2.052 ( -0.669 -0.062 2.906) 2.983 2.103 ( -1.136 1.149 0.622) 1.731 2.146 ( 1.288 2.745 -0.081) 3.033 2.199 ( -0.639 3.574 -2.318) 4.307 2.211 ( -1.637 2.348 -1.435) 3.202 2.244 ( -0.694 2.234 -3.355) 4.090 2.337 ( 5.095 1.661 -2.789) 6.041 2.393 ( -2.925 -3.549 -2.134) 5.070 2.438 ( 0.752 -1.336 0.575) 1.637 2.457 ( -0.670 -2.843 -1.054) 3.105 2.488 ( -1.945 1.713 1.837) 3.177 2.561 ( -0.848 -2.000 1.066) 2.420 2.621 ( 0.966 -0.198 -0.622) 1.166 2.640 ( -3.566 0.337 0.842) 3.679 2.684 ( 0.099 -3.058 0.537) 3.106 2.719 ( 1.181 -3.472 -0.910) 3.778 2.792 ( -0.720 -1.081 2.589) 2.897 2.840 ( -1.193 -0.120 -2.385) 2.669 2.876 ( -0.920 3.132 0.863) 3.376 2.891 ( -4.063 3.872 -2.326) 6.076 2.985 ( -1.238 0.939 -0.414) 1.608 3.044 ( 2.987 -0.142 3.245) 4.413 3.098 ( 0.860 0.086 1.943) 2.127 3.145 ( -1.185 -0.042 -2.684) 2.934 3.175 ( 1.215 -0.887 -2.277) 2.729 3.193 ( -1.728 0.972 -0.750) 2.120 3.247 ( -0.756 -1.894 1.660) 2.630 3.312 ( 0.493 -0.716 -2.061) 2.237 3.331 ( -0.768 -1.070 0.270) 1.344 3.349 ( -0.585 -0.644 0.970) 1.303 3.382 ( 0.535 -2.566 2.014) 3.306 3.401 ( -1.197 1.059 1.615) 2.272 3.559 ( -4.131 2.447 -0.449) 4.822 3.699 ( 0.242 0.478 -2.279) 2.342 3.827 ( 1.571 1.067 0.931) 2.116 3.923 ( -0.112 2.035 0.591) 2.122 3.995 ( 1.899 -0.558 -0.288) 2.000 4.057 ( 0.318 -2.734 -0.581) 2.813 4.078 ( 0.161 1.704 2.283) 2.853 4.296 ( 3.020 -0.095 -0.887) 3.149 4.449 ( 1.345 -1.843 -1.908) 2.974 4.515 ( 3.110 0.162 -0.377) 3.137 4.596 ( 2.334 1.458 -5.421) 6.079 4.632 ( -2.128 -0.001 4.369) 4.860 4.658 ( 2.347 0.687 1.220) 2.733 5.559 ( -1.260 -2.543 -0.648) 2.911 5.657 ( 0.802 -2.062 0.102) 2.215 6.079 ( 1.753 0.737 -5.349) 5.677 6.325 ( 1.173 -0.859 -1.629) 2.184 6.587 ( 0.088 -0.238 -0.452) 0.519 6.625 ( 1.119 3.782 2.423) 4.629 6.677 ( -1.563 1.677 2.325) 3.265 7.098 ( -1.767 -3.482 -1.092) 4.054 7.640 ( -1.925 1.258 -2.049) 3.080 7.744 ( -2.294 3.705 6.218) 7.593 10.418 ( 0.249 -0.889 0.304) 0.972 10.620 ( -0.314 0.121 -0.452) 0.564 11.478 ( 1.463 0.142 0.701) 1.629 11.777 ( 1.061 -0.619 0.479) 1.318 14.132 ( 0.091 0.459 0.347) 0.583 14.186 ( -0.334 -0.591 -0.521) 0.855 14.291 ( 1.145 -0.590 0.171) 1.299 14.322 ( 0.310 -1.741 -3.583) 3.996 14.996 ( -0.959 0.927 -0.662) 1.489 15.265 ( 0.139 1.203 2.872) 3.117 23.413 ( -0.053 -0.009 0.052) 0.075 23.430 ( -0.083 -0.052 -0.032) 0.103 25.238 ( 1.231 -0.230 0.856) 1.518 25.326 ( 2.675 3.659 -2.421) 5.138 25.431 ( -0.030 -0.793 0.635) 1.017 25.673 ( -2.830 -4.317 -4.614) 6.924 26.879 ( -1.128 2.059 7.151) 7.526 27.229 ( -2.015 1.589 0.291) 2.583 ======================= Grid point 3 (4/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.000 -0.000 0.000) 0.000 0.813 ( 0.000 -0.000 0.000) 0.000 0.909 ( 0.000 0.000 -0.000) 0.000 1.079 ( 0.000 -0.000 0.000) 0.000 1.121 ( 0.000 -0.000 0.000) 0.000 1.178 ( -0.000 0.000 -0.000) 0.000 1.214 ( 0.000 -0.000 0.000) 0.000 1.340 ( -0.000 0.000 -0.000) 0.000 1.354 ( 0.000 -0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 -0.000 0.000) 0.000 1.544 ( -0.000 0.000 0.000) 0.000 1.553 ( 0.000 -0.000 0.000) 0.000 1.614 ( 0.000 -0.000 0.000) 0.000 1.690 ( 0.000 -0.000 -0.000) 0.000 1.707 ( -0.000 0.000 0.000) 0.000 1.742 ( 0.000 -0.000 -0.000) 0.000 1.821 ( 0.000 -0.000 -0.000) 0.000 1.844 ( -0.000 0.000 0.000) 0.000 1.867 ( -0.000 0.000 0.000) 0.000 1.917 ( 0.000 -0.000 -0.000) 0.000 1.954 ( 0.000 -0.000 -0.000) 0.000 2.030 ( 0.000 -0.000 -0.000) 0.000 2.036 ( 0.000 -0.000 0.000) 0.000 2.101 ( -0.000 -0.000 -0.000) 0.000 2.130 ( 0.000 -0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 -0.000 0.000) 0.000 2.225 ( 0.000 -0.000 0.000) 0.000 2.377 ( -0.000 -0.000 0.000) 0.000 2.382 ( 0.000 0.000 -0.000) 0.000 2.451 ( 0.000 -0.000 -0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 -0.000 -0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 -0.000 0.000) 0.000 2.626 ( 0.000 -0.000 0.000) 0.000 2.727 ( -0.000 0.000 -0.000) 0.000 2.752 ( 0.000 -0.000 0.000) 0.000 2.759 ( 0.000 -0.000 -0.000) 0.000 2.817 ( 0.000 -0.000 0.000) 0.000 2.837 ( -0.000 -0.000 0.000) 0.000 2.837 ( 0.000 0.000 -0.000) 0.000 2.974 ( 0.000 -0.000 -0.000) 0.000 3.090 ( 0.000 -0.000 0.000) 0.000 3.108 ( 0.000 -0.000 -0.000) 0.000 3.123 ( 0.000 -0.000 0.000) 0.000 3.163 ( 0.000 -0.000 0.000) 0.000 3.192 ( 0.000 -0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 -0.000 -0.000) 0.000 3.342 ( 0.000 -0.000 0.000) 0.000 3.354 ( 0.000 -0.000 -0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 -0.000 0.000) 0.000 3.501 ( 0.000 -0.000 0.000) 0.000 3.692 ( 0.000 -0.000 0.000) 0.000 3.842 ( 0.000 -0.000 0.000) 0.000 3.901 ( 0.000 -0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 -0.000 -0.000) 0.000 4.319 ( 0.000 -0.000 0.000) 0.000 4.471 ( 0.000 -0.000 -0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 -0.000 -0.000) 0.000 4.604 ( 0.000 -0.000 0.000) 0.000 4.681 ( 0.000 -0.000 0.000) 0.000 5.562 ( 0.000 -0.000 0.000) 0.000 5.676 ( 0.000 -0.000 0.000) 0.000 6.078 ( 0.000 -0.000 0.000) 0.000 6.334 ( 0.000 -0.000 0.000) 0.000 6.588 ( 0.000 -0.000 -0.000) 0.000 6.628 ( 0.000 -0.000 0.000) 0.000 6.651 ( 0.000 -0.000 -0.000) 0.000 7.100 ( 0.000 -0.000 -0.000) 0.000 7.612 ( 0.000 -0.000 0.000) 0.000 7.714 ( 0.000 -0.000 -0.000) 0.000 10.427 ( 0.000 -0.000 0.000) 0.000 10.614 ( 0.000 -0.000 0.000) 0.000 11.493 ( 0.000 -0.000 0.000) 0.000 11.792 ( 0.000 -0.000 0.000) 0.000 14.131 ( 0.000 -0.000 0.000) 0.000 14.184 ( 0.000 -0.000 0.000) 0.000 14.312 ( 0.000 -0.000 0.000) 0.000 14.321 ( 0.000 -0.000 -0.000) 0.000 14.981 ( 0.000 -0.000 0.000) 0.000 15.266 ( 0.000 -0.000 0.000) 0.000 23.413 ( 0.000 -0.000 0.000) 0.000 23.429 ( 0.000 -0.000 0.000) 0.000 25.254 ( 0.000 -0.000 0.000) 0.000 25.323 ( 0.000 -0.000 0.000) 0.000 25.437 ( 0.000 -0.000 0.000) 0.000 25.661 ( 0.000 -0.000 -0.000) 0.000 26.874 ( 0.000 -0.000 0.000) 0.000 27.201 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 8 (5/47) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 13.033 0.000 1.007) 13.072 0.596 ( 13.427 0.000 -1.261) 13.486 0.816 ( 7.200 0.000 12.544) 14.463 0.897 ( 0.026 0.000 1.476) 1.476 1.125 ( 16.286 0.000 -0.929) 16.312 1.175 ( 1.161 0.000 1.104) 1.602 1.216 ( -2.631 -0.000 -3.420) 4.315 1.277 ( -4.386 -0.000 0.789) 4.456 1.378 ( 2.378 0.000 -0.206) 2.387 1.435 ( 4.958 0.000 -4.530) 6.716 1.475 ( 1.802 0.000 3.960) 4.350 1.564 ( 1.310 0.000 -1.311) 1.853 1.594 ( -3.296 -0.000 -3.701) 4.957 1.620 ( -1.943 -0.000 -4.572) 4.968 1.682 ( -1.564 -0.000 3.058) 3.435 1.718 ( -1.835 -0.000 -8.087) 8.293 1.730 ( 1.359 0.000 2.322) 2.690 1.786 ( -0.872 -0.000 7.571) 7.621 1.847 ( 1.175 0.000 -5.240) 5.370 1.886 ( -2.496 -0.000 3.706) 4.469 1.903 ( -1.163 -0.000 1.262) 1.716 1.954 ( -1.325 -0.000 0.825) 1.561 2.036 ( -2.928 -0.000 3.908) 4.883 2.096 ( -5.389 -0.000 6.470) 8.420 2.098 ( -3.042 -0.000 -1.378) 3.340 2.169 ( 0.198 0.000 -1.587) 1.599 2.227 ( -4.037 -0.000 -2.220) 4.607 2.259 ( -1.619 -0.000 -2.735) 3.179 2.314 ( 3.319 0.000 -5.539) 6.458 2.341 ( 5.901 0.000 -4.350) 7.331 2.357 ( -1.152 -0.000 -0.369) 1.210 2.388 ( -0.310 -0.000 2.665) 2.683 2.440 ( -1.848 -0.000 0.609) 1.946 2.513 ( 1.439 0.000 1.303) 1.941 2.518 ( -3.477 -0.000 0.801) 3.568 2.612 ( 1.085 0.000 -0.489) 1.190 2.651 ( 0.244 0.000 -1.722) 1.739 2.654 ( 0.200 0.000 -1.737) 1.749 2.675 ( 2.162 0.000 6.821) 7.155 2.780 ( -1.515 -0.000 2.667) 3.067 2.843 ( 0.379 0.000 -1.038) 1.105 2.926 ( -1.980 -0.000 -1.695) 2.606 2.949 ( 2.985 0.000 -0.343) 3.005 3.005 ( -4.591 -0.000 1.277) 4.765 3.057 ( 1.251 0.000 0.639) 1.404 3.065 ( 0.248 0.000 -0.903) 0.936 3.151 ( -1.216 -0.000 -3.282) 3.500 3.154 ( 0.230 0.000 -3.282) 3.290 3.185 ( -2.837 -0.000 -0.115) 2.839 3.219 ( -0.245 -0.000 1.403) 1.424 3.307 ( -2.083 -0.000 1.836) 2.777 3.317 ( 0.273 0.000 -0.780) 0.826 3.326 ( -0.142 -0.000 -0.544) 0.562 3.350 ( 2.451 0.000 1.090) 2.683 3.444 ( -3.930 -0.000 5.696) 6.920 3.570 ( -3.639 -0.000 1.160) 3.819 3.716 ( 1.173 0.000 -3.410) 3.607 3.839 ( -1.701 -0.000 1.667) 2.382 3.967 ( 2.393 0.000 4.911) 5.463 3.992 ( 1.942 0.000 -3.474) 3.980 3.999 ( -1.188 -0.000 -1.477) 1.896 4.099 ( 0.445 0.000 2.335) 2.377 4.306 ( 5.841 0.000 -3.895) 7.021 4.416 ( 0.750 0.000 -2.344) 2.461 4.519 ( 1.662 0.000 2.354) 2.882 4.619 ( -0.576 -0.000 -0.342) 0.669 4.648 ( -1.638 -0.000 6.071) 6.288 4.651 ( 4.507 0.000 -9.719) 10.713 5.528 ( 2.748 0.000 -0.270) 2.762 5.626 ( 2.195 0.000 0.182) 2.203 6.090 ( 1.984 0.000 -8.630) 8.856 6.310 ( 1.044 0.000 -0.193) 1.061 6.583 ( -0.120 -0.000 0.630) 0.642 6.683 ( -2.668 -0.000 2.629) 3.745 6.727 ( -2.001 -0.000 1.605) 2.566 7.028 ( 2.385 0.000 0.458) 2.429 7.656 ( -2.962 -0.000 -2.305) 3.753 7.780 ( -7.477 -0.000 7.627) 10.681 10.412 ( 0.904 0.000 0.704) 1.146 10.621 ( -0.245 -0.000 -0.680) 0.723 11.480 ( 1.455 0.000 0.581) 1.566 11.773 ( 1.373 0.000 1.546) 2.068 14.151 ( 1.071 0.000 0.940) 1.425 14.175 ( -0.305 -0.000 -0.554) 0.632 14.276 ( 2.184 0.000 -6.063) 6.444 14.291 ( 0.756 0.000 0.643) 0.993 15.006 ( -1.139 -0.000 -2.606) 2.844 15.288 ( -2.238 -0.000 4.585) 5.102 23.413 ( -0.066 -0.000 0.098) 0.118 23.429 ( -0.045 -0.000 -0.045) 0.063 25.233 ( 0.975 0.000 0.984) 1.385 25.412 ( 1.587 0.000 -6.752) 6.936 25.443 ( -0.564 -0.000 -2.041) 2.117 25.553 ( 1.823 0.000 0.053) 1.823 26.911 ( -4.417 -0.000 10.640) 11.521 27.248 ( -3.022 -0.000 0.345) 3.042 ======================= Grid point 9 (6/47) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 3.759 -0.279 1.601) 4.095 0.785 ( 2.072 -4.113 -2.463) 5.222 0.944 ( 6.028 -2.808 0.154) 6.652 1.016 ( 6.348 1.053 4.738) 7.991 1.068 ( -2.618 -0.004 -0.997) 2.802 1.179 ( -2.896 -3.390 1.571) 4.727 1.253 ( 1.814 1.207 0.125) 2.182 1.352 ( 2.732 3.098 -2.790) 4.985 1.435 ( -0.173 4.895 -0.317) 4.908 1.450 ( 4.724 4.778 -3.788) 7.713 1.491 ( 2.178 -1.556 -2.080) 3.389 1.531 ( -0.915 -0.548 3.263) 3.433 1.587 ( -1.153 -1.441 -1.419) 2.328 1.615 ( 2.250 1.607 -1.478) 3.135 1.664 ( 1.999 -1.273 -2.571) 3.497 1.685 ( 0.120 -2.327 1.661) 2.862 1.738 ( -2.513 -0.216 -1.510) 2.939 1.815 ( 0.135 -1.966 1.161) 2.287 1.826 ( -1.630 1.923 4.737) 5.366 1.855 ( -3.268 -1.185 0.009) 3.476 1.899 ( -1.990 -1.179 0.381) 2.344 1.953 ( -0.826 -2.008 1.267) 2.514 1.991 ( -1.695 -0.972 2.311) 3.026 2.050 ( -0.522 0.382 1.352) 1.498 2.075 ( -0.324 -1.245 -1.639) 2.084 2.106 ( -4.565 2.058 -1.974) 5.382 2.161 ( -2.918 -1.799 -1.337) 3.680 2.197 ( -1.941 2.662 -4.318) 5.431 2.291 ( -1.174 3.378 1.626) 3.928 2.340 ( -3.815 -1.206 -1.473) 4.264 2.397 ( 3.570 -0.011 -1.087) 3.732 2.412 ( 5.392 -0.068 0.120) 5.394 2.466 ( -2.597 -0.615 2.760) 3.839 2.515 ( 5.639 1.713 0.660) 5.930 2.560 ( 1.998 -1.037 1.776) 2.868 2.621 ( -0.391 0.801 0.153) 0.905 2.657 ( 1.130 -2.468 0.066) 2.716 2.670 ( 0.936 2.087 -0.494) 2.340 2.727 ( 0.322 1.361 4.281) 4.504 2.770 ( -1.343 -0.913 1.586) 2.270 2.819 ( -0.580 1.501 -2.602) 3.059 2.859 ( 0.599 0.807 0.552) 1.147 2.946 ( 0.646 3.707 -3.506) 5.143 2.972 ( -1.389 0.738 0.156) 1.580 3.031 ( -2.201 -3.478 -2.346) 4.738 3.082 ( 0.152 -1.839 -3.791) 4.216 3.135 ( 0.359 0.584 -1.097) 1.294 3.159 ( -1.252 -1.060 -0.085) 1.642 3.184 ( 1.151 -0.668 -0.731) 1.518 3.198 ( -0.720 -1.845 1.130) 2.280 3.298 ( -1.452 -1.413 1.285) 2.399 3.329 ( 2.648 0.392 0.458) 2.716 3.356 ( 1.640 -0.808 -1.428) 2.319 3.392 ( 0.637 -0.237 2.393) 2.488 3.416 ( -1.125 1.102 5.304) 5.533 3.519 ( -2.469 0.636 1.338) 2.879 3.714 ( 1.006 1.713 -1.567) 2.531 3.817 ( -2.499 -1.732 1.702) 3.484 3.941 ( -1.334 2.961 0.060) 3.249 4.014 ( 0.691 -1.907 -3.286) 3.862 4.028 ( -0.067 -1.108 2.363) 2.610 4.109 ( 0.550 0.968 1.317) 1.724 4.353 ( 2.981 2.753 -4.422) 6.001 4.436 ( 1.294 -2.752 -3.005) 4.275 4.552 ( 0.844 -0.299 1.121) 1.435 4.603 ( -1.922 -0.014 2.289) 2.989 4.617 ( -2.576 1.453 3.540) 4.613 4.674 ( 0.911 -0.682 -4.251) 4.401 5.576 ( 3.083 0.849 0.084) 3.199 5.668 ( 1.919 -0.506 -0.120) 1.988 6.081 ( 0.343 0.154 -3.501) 3.521 6.324 ( -0.075 -0.522 1.503) 1.593 6.586 ( -0.422 -0.073 1.860) 1.909 6.648 ( -2.227 -0.050 2.146) 3.093 6.677 ( -1.436 2.704 -1.320) 3.334 7.088 ( 2.951 -0.749 0.557) 3.095 7.612 ( -0.915 0.007 -1.216) 1.522 7.683 ( -6.392 -1.778 1.081) 6.722 10.434 ( 1.376 0.411 0.797) 1.643 10.616 ( 0.034 0.054 -0.575) 0.579 11.493 ( -0.090 0.028 -0.311) 0.325 11.798 ( 0.726 0.345 1.558) 1.753 14.153 ( 0.156 1.575 0.017) 1.583 14.183 ( 0.790 -0.324 0.593) 1.040 14.299 ( 1.360 -1.344 -2.209) 2.921 14.306 ( 0.284 -0.346 0.473) 0.651 14.979 ( -0.505 -0.075 -2.467) 2.519 15.270 ( -1.286 0.195 1.783) 2.207 23.413 ( -0.015 -0.005 0.080) 0.082 23.429 ( 0.071 -0.000 -0.023) 0.075 25.244 ( -0.561 -0.366 0.714) 0.979 25.372 ( -0.481 2.715 -5.185) 5.873 25.437 ( 0.519 0.246 1.818) 1.906 25.619 ( 2.474 -2.744 0.545) 3.735 26.877 ( -2.731 0.162 3.137) 4.163 27.202 ( -1.951 0.051 -0.054) 1.953 ======================= Grid point 10 (7/47) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -3.954 -2.726 -3.293) 5.823 0.833 ( 2.478 0.977 -0.701) 2.754 0.863 ( -5.296 3.935 -1.448) 6.755 1.057 ( -4.166 6.101 -2.417) 7.773 1.106 ( -1.096 2.173 -1.637) 2.933 1.196 ( 2.405 -1.698 1.356) 3.241 1.274 ( 4.067 -1.435 -0.589) 4.353 1.319 ( -0.654 0.169 -0.048) 0.677 1.404 ( 2.242 1.615 0.209) 2.770 1.484 ( 2.540 2.432 -1.571) 3.851 1.495 ( -0.439 0.240 7.669) 7.685 1.526 ( -2.094 5.970 0.756) 6.371 1.580 ( -1.087 -0.000 -3.219) 3.397 1.602 ( 1.102 2.012 0.238) 2.306 1.672 ( -5.984 -0.971 -0.886) 6.127 1.682 ( -0.960 -1.554 -1.876) 2.618 1.730 ( 2.824 -1.248 -0.490) 3.126 1.761 ( -2.472 -2.844 2.711) 4.642 1.831 ( -1.987 -0.972 1.437) 2.638 1.853 ( -0.211 -2.301 -1.176) 2.593 1.916 ( 0.642 1.037 -0.889) 1.509 1.968 ( -1.412 -2.361 -5.249) 5.926 1.975 ( 3.139 -0.925 -2.106) 3.891 2.031 ( -0.862 -2.659 -0.773) 2.900 2.071 ( 0.413 0.616 0.887) 1.156 2.104 ( -0.557 -2.067 -1.495) 2.612 2.111 ( -1.066 -0.583 0.017) 1.215 2.165 ( -0.445 -1.301 -0.983) 1.690 2.264 ( -0.032 2.591 4.597) 5.277 2.280 ( -3.540 -2.958 2.191) 5.107 2.426 ( 0.809 -0.711 -1.555) 1.892 2.466 ( 0.029 -0.772 1.053) 1.306 2.501 ( 3.010 4.551 1.502) 5.659 2.529 ( -1.476 3.151 2.461) 4.262 2.607 ( 0.135 0.866 0.651) 1.092 2.619 ( 0.288 0.328 -2.998) 3.029 2.639 ( 6.540 1.552 2.643) 7.223 2.717 ( -0.119 -2.801 3.059) 4.150 2.726 ( 0.650 -1.066 -0.798) 1.482 2.795 ( 1.674 -0.018 -0.179) 1.683 2.827 ( 1.777 -0.082 1.484) 2.317 2.891 ( 2.468 5.170 -1.707) 5.978 2.918 ( -2.806 0.534 -1.318) 3.146 2.951 ( 6.423 -0.527 -0.311) 6.452 3.029 ( -1.196 -1.288 -1.577) 2.361 3.077 ( -0.824 -1.166 -3.997) 4.244 3.116 ( -1.445 -3.166 -1.224) 3.690 3.170 ( 1.717 0.460 1.122) 2.102 3.191 ( -0.576 0.225 -0.595) 0.858 3.236 ( 0.192 -2.174 1.352) 2.568 3.298 ( -1.432 -2.961 2.523) 4.146 3.339 ( -1.928 0.354 -0.925) 2.168 3.378 ( -0.401 1.899 0.286) 1.961 3.415 ( 5.172 1.521 0.438) 5.409 3.436 ( 1.148 1.136 2.621) 3.078 3.507 ( 1.609 -0.961 -0.088) 1.876 3.706 ( -0.007 1.043 1.309) 1.674 3.794 ( -3.374 -1.735 0.704) 3.858 3.903 ( -0.542 0.437 0.363) 0.785 4.011 ( -2.864 -0.275 0.616) 2.942 4.028 ( 0.467 -1.473 -3.390) 3.726 4.110 ( 0.496 1.696 1.041) 2.051 4.327 ( -0.037 2.719 -3.055) 4.090 4.461 ( 0.117 -1.030 -2.267) 2.492 4.525 ( -4.193 0.912 2.842) 5.147 4.576 ( -3.081 -0.645 4.521) 5.509 4.609 ( -0.108 -1.354 -0.390) 1.413 4.661 ( 0.216 0.596 -4.425) 4.470 5.617 ( 3.590 2.221 0.558) 4.258 5.692 ( 1.445 1.040 -0.077) 1.782 6.067 ( -1.310 -0.286 0.836) 1.580 6.331 ( -1.066 -0.220 3.059) 3.246 6.579 ( -2.683 -0.040 3.984) 4.803 6.613 ( -0.679 0.794 -2.388) 2.606 6.644 ( 0.303 -0.702 -2.657) 2.764 7.146 ( 3.716 1.030 1.323) 4.077 7.605 ( -2.281 -2.538 0.728) 3.489 7.634 ( -1.695 -4.293 -3.669) 5.897 10.451 ( 1.325 1.656 0.502) 2.179 10.617 ( 0.375 -0.047 -0.097) 0.390 11.476 ( -1.399 -0.041 -0.943) 1.687 11.800 ( -0.148 1.230 1.057) 1.628 14.140 ( 0.292 0.976 -0.219) 1.042 14.201 ( 1.149 0.738 0.834) 1.600 14.300 ( -0.693 0.180 -0.603) 0.936 14.330 ( 0.479 -0.856 1.472) 1.769 14.972 ( 0.163 -1.007 -1.878) 2.137 15.254 ( -1.121 -0.024 -0.230) 1.145 23.413 ( 0.042 0.003 0.029) 0.051 23.431 ( 0.156 0.050 0.006) 0.164 25.230 ( -1.752 -0.627 0.104) 1.863 25.311 ( -2.044 1.235 -1.579) 2.863 25.450 ( 0.896 0.902 0.307) 1.307 25.701 ( 3.895 -1.016 3.046) 5.049 26.845 ( -1.769 -0.876 -1.986) 2.801 27.192 ( 0.038 -1.480 -0.275) 1.506 ======================= Grid point 11 (8/47) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -5.825 7.658 -5.091) 10.886 0.684 ( -6.041 2.970 -3.449) 7.564 0.766 ( -5.438 10.009 -2.194) 11.600 0.911 ( 1.417 1.456 1.723) 2.664 1.138 ( -3.653 19.589 -4.191) 20.363 1.161 ( -2.327 -1.959 -0.119) 3.045 1.184 ( -4.071 3.550 0.156) 5.404 1.300 ( 0.703 -1.633 4.793) 5.112 1.380 ( 1.131 2.106 0.104) 2.392 1.442 ( 1.335 3.117 -3.110) 4.601 1.480 ( -2.694 -1.819 6.042) 6.861 1.521 ( -3.561 -3.945 -2.175) 5.742 1.593 ( 0.854 -0.800 -2.970) 3.192 1.643 ( 5.677 -0.865 2.317) 6.192 1.685 ( 1.082 -6.243 1.847) 6.600 1.716 ( 2.628 0.347 0.467) 2.692 1.751 ( -0.455 0.997 -1.897) 2.191 1.765 ( -3.050 -1.396 -0.334) 3.371 1.813 ( 0.891 -1.269 3.778) 4.084 1.878 ( -1.895 -3.502 -3.180) 5.096 1.888 ( 2.303 1.416 0.751) 2.806 1.970 ( 1.225 0.500 -1.216) 1.798 2.039 ( -0.187 -0.828 -2.793) 2.919 2.058 ( 2.086 -4.004 -4.142) 6.127 2.072 ( 0.226 -2.009 0.072) 2.023 2.108 ( -2.162 -2.868 -0.681) 3.656 2.144 ( -0.402 -3.203 1.830) 3.710 2.162 ( 0.391 -3.396 -0.813) 3.514 2.271 ( 0.220 -0.408 1.977) 2.031 2.323 ( 1.924 -2.040 3.664) 4.613 2.432 ( -0.210 0.410 -1.382) 1.457 2.451 ( -0.192 1.768 0.807) 1.953 2.486 ( 0.584 0.921 3.850) 4.002 2.517 ( 0.735 0.853 -1.991) 2.287 2.576 ( -0.210 0.444 -1.065) 1.173 2.615 ( -1.363 0.694 1.488) 2.135 2.695 ( -0.950 2.155 0.642) 2.441 2.724 ( 2.227 3.525 -0.785) 4.243 2.775 ( 1.454 2.178 2.402) 3.554 2.791 ( 0.925 0.461 -2.670) 2.863 2.855 ( -0.889 0.736 -1.172) 1.645 2.879 ( 1.406 0.613 1.488) 2.137 2.925 ( 1.496 -3.317 -0.385) 3.659 2.989 ( -0.961 0.432 -1.425) 1.772 3.031 ( 1.652 1.364 -1.305) 2.508 3.093 ( 2.886 -1.960 -0.795) 3.578 3.144 ( -1.076 -1.559 1.741) 2.573 3.157 ( -1.361 0.607 2.541) 2.945 3.212 ( 0.797 -0.685 0.368) 1.113 3.250 ( 2.040 -1.069 -1.500) 2.748 3.302 ( -0.593 -0.047 0.102) 0.603 3.334 ( -0.868 -0.618 -2.659) 2.865 3.360 ( 0.162 -1.213 1.585) 2.003 3.432 ( 0.397 2.530 1.593) 3.016 3.444 ( 3.095 4.610 -2.454) 6.070 3.603 ( 4.080 -3.815 1.305) 5.736 3.707 ( 0.285 -0.148 1.984) 2.010 3.757 ( -2.380 -1.707 -0.544) 2.979 3.896 ( -1.073 -0.134 -0.108) 1.087 3.982 ( -0.561 -0.816 1.600) 1.882 4.030 ( -0.580 -1.414 -2.993) 3.360 4.098 ( 0.427 2.385 0.760) 2.540 4.271 ( -1.361 2.891 -1.664) 3.603 4.447 ( -1.268 0.490 -0.612) 1.491 4.463 ( -3.058 0.495 3.490) 4.667 4.532 ( -5.146 -1.198 3.512) 6.344 4.609 ( -0.406 -0.811 -2.016) 2.211 4.644 ( 0.566 0.897 -2.579) 2.788 5.638 ( 1.270 2.712 -0.468) 3.031 5.729 ( 6.507 2.879 1.473) 7.266 6.048 ( -3.703 -1.062 5.336) 6.581 6.312 ( -2.168 0.610 2.180) 3.135 6.531 ( -3.685 -1.014 -1.399) 4.070 6.603 ( 0.524 0.964 -1.001) 1.486 6.662 ( 0.706 -2.723 -1.837) 3.359 7.223 ( 6.631 2.118 4.109) 8.083 7.585 ( -6.101 -8.353 -7.306) 12.664 7.667 ( 1.168 -2.844 -0.277) 3.087 10.447 ( 0.947 2.748 0.210) 2.914 10.626 ( 0.358 -0.138 0.198) 0.432 11.446 ( -1.366 -0.007 -0.760) 1.563 11.780 ( -0.342 2.048 0.537) 2.145 14.142 ( 0.963 0.526 -0.305) 1.139 14.213 ( 1.148 1.486 0.635) 1.982 14.276 ( -1.131 0.414 -0.305) 1.242 14.348 ( -0.153 -0.139 3.668) 3.674 14.985 ( 0.080 -2.229 -2.059) 3.036 15.221 ( -2.093 0.558 -1.721) 2.766 23.414 ( 0.047 0.016 -0.009) 0.050 23.433 ( 0.122 0.103 0.017) 0.160 25.205 ( -1.639 -0.490 -0.281) 1.734 25.261 ( -2.637 0.060 0.166) 2.642 25.448 ( 0.445 1.703 -0.189) 1.771 25.810 ( 5.581 -0.609 5.801) 8.073 26.810 ( -1.862 -1.427 -6.507) 6.917 27.228 ( 1.012 -3.074 -0.287) 3.249 ======================= Grid point 12 (9/47) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 0.000 15.430 -0.000) 15.430 0.454 ( 0.000 19.367 -0.000) 19.367 0.730 ( 0.000 31.865 -0.000) 31.865 0.731 ( -0.000 -5.800 0.000) 5.800 0.921 ( 0.000 0.821 -0.000) 0.821 1.132 ( -0.000 -0.473 0.000) 0.473 1.222 ( -0.000 -6.076 0.000) 6.076 1.309 ( 0.000 1.729 -0.000) 1.729 1.381 ( 0.000 2.077 -0.000) 2.077 1.385 ( 0.000 3.694 -0.000) 3.694 1.525 ( -0.000 -1.635 0.000) 1.635 1.549 ( 0.000 2.594 -0.000) 2.594 1.561 ( -0.000 -6.174 0.000) 6.174 1.672 ( 0.000 1.637 -0.000) 1.637 1.705 ( 0.000 3.118 -0.000) 3.118 1.719 ( 0.000 0.776 -0.000) 0.776 1.768 ( -0.000 -3.956 0.000) 3.956 1.836 ( -0.000 -6.661 0.000) 6.661 1.853 ( -0.000 -0.490 0.000) 0.490 1.885 ( -0.000 -1.954 0.000) 1.954 1.908 ( 0.000 0.588 -0.000) 0.588 1.970 ( -0.000 -1.673 0.000) 1.673 2.042 ( -0.000 -1.524 0.000) 1.524 2.096 ( -0.000 -3.201 0.000) 3.201 2.108 ( -0.000 -3.683 0.000) 3.683 2.112 ( -0.000 -1.835 0.000) 1.835 2.196 ( -0.000 -2.553 0.000) 2.553 2.196 ( -0.000 -5.020 0.000) 5.020 2.288 ( -0.000 -0.946 0.000) 0.946 2.350 ( 0.000 2.400 -0.000) 2.400 2.415 ( 0.000 4.786 -0.000) 4.786 2.453 ( -0.000 -4.281 0.000) 4.281 2.507 ( 0.000 1.914 -0.000) 1.914 2.532 ( -0.000 -1.267 0.000) 1.267 2.571 ( -0.000 -1.826 0.000) 1.826 2.595 ( -0.000 -0.580 0.000) 0.580 2.661 ( 0.000 2.805 -0.000) 2.805 2.684 ( 0.000 6.331 -0.000) 6.331 2.722 ( 0.000 2.095 -0.000) 2.095 2.794 ( 0.000 2.602 -0.000) 2.602 2.833 ( -0.000 -0.739 0.000) 0.739 2.907 ( 0.000 0.696 -0.000) 0.696 2.958 ( -0.000 -0.162 0.000) 0.162 2.984 ( -0.000 -2.178 0.000) 2.178 3.026 ( 0.000 2.210 -0.000) 2.210 3.118 ( -0.000 -0.613 0.000) 0.613 3.149 ( 0.000 1.301 -0.000) 1.301 3.155 ( -0.000 -3.509 0.000) 3.509 3.247 ( 0.000 0.180 -0.000) 0.180 3.292 ( -0.000 -1.289 0.000) 1.289 3.307 ( 0.000 0.068 -0.000) 0.068 3.319 ( -0.000 -0.984 0.000) 0.984 3.351 ( -0.000 -0.052 0.000) 0.052 3.396 ( 0.000 3.926 -0.000) 3.926 3.429 ( 0.000 3.757 -0.000) 3.757 3.693 ( -0.000 -6.219 0.000) 6.219 3.714 ( 0.000 0.043 -0.000) 0.043 3.780 ( -0.000 -2.235 0.000) 2.235 3.878 ( 0.000 0.730 -0.000) 0.730 4.012 ( -0.000 -1.965 0.000) 1.965 4.019 ( -0.000 -0.880 0.000) 0.880 4.079 ( 0.000 2.315 -0.000) 2.315 4.221 ( 0.000 2.645 -0.000) 2.645 4.408 ( 0.000 0.923 -0.000) 0.923 4.454 ( 0.000 0.273 -0.000) 0.273 4.484 ( 0.000 0.209 -0.000) 0.209 4.606 ( -0.000 -0.387 0.000) 0.387 4.632 ( 0.000 0.852 -0.000) 0.852 5.613 ( 0.000 2.531 -0.000) 2.531 5.849 ( -0.000 -0.908 0.000) 0.908 6.002 ( 0.000 0.291 -0.000) 0.291 6.283 ( 0.000 0.772 -0.000) 0.772 6.474 ( 0.000 0.686 -0.000) 0.686 6.594 ( 0.000 0.879 -0.000) 0.879 6.697 ( -0.000 -2.526 0.000) 2.526 7.373 ( 0.000 0.392 -0.000) 0.392 7.496 ( -0.000 -6.311 0.000) 6.311 7.715 ( -0.000 -2.962 0.000) 2.962 10.426 ( 0.000 2.598 -0.000) 2.598 10.632 ( -0.000 -0.158 0.000) 0.158 11.432 ( 0.000 0.003 -0.000) 0.003 11.755 ( 0.000 1.957 -0.000) 1.957 14.150 ( 0.000 0.235 -0.000) 0.235 14.205 ( 0.000 1.940 -0.000) 1.940 14.264 ( -0.000 -0.165 0.000) 0.165 14.370 ( -0.000 -0.921 0.000) 0.921 15.001 ( -0.000 -2.586 0.000) 2.586 15.162 ( 0.000 3.031 -0.000) 3.031 23.414 ( 0.000 0.013 -0.000) 0.013 23.433 ( 0.000 0.109 -0.000) 0.109 25.190 ( -0.000 -0.281 0.000) 0.281 25.227 ( 0.000 0.782 -0.000) 0.782 25.432 ( 0.000 1.532 -0.000) 1.532 25.932 ( -0.000 -3.409 0.000) 3.409 26.760 ( 0.000 0.562 -0.000) 0.562 27.274 ( -0.000 -3.150 0.000) 3.150 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -5.071 -0.000 -3.478) 6.149 0.833 ( 5.435 0.000 -1.821) 5.732 0.965 ( -1.590 -0.000 1.551) 2.221 0.999 ( -0.947 -0.000 -6.202) 6.273 1.170 ( 5.222 0.000 0.652) 5.263 1.184 ( 5.022 0.000 7.129) 8.720 1.288 ( -0.072 -0.000 -0.495) 0.500 1.316 ( -5.454 -0.000 -2.004) 5.811 1.446 ( -0.863 -0.000 -2.720) 2.854 1.504 ( -0.185 -0.000 -1.192) 1.206 1.530 ( 2.015 0.000 -0.738) 2.146 1.547 ( -1.176 -0.000 2.122) 2.426 1.596 ( 4.612 0.000 0.491) 4.638 1.623 ( -9.514 -0.000 -3.325) 10.078 1.669 ( 1.605 0.000 4.015) 4.324 1.688 ( -0.094 -0.000 3.661) 3.662 1.704 ( -1.583 -0.000 -2.872) 3.279 1.721 ( 2.461 0.000 -0.392) 2.492 1.802 ( -0.133 -0.000 -4.332) 4.334 1.852 ( 2.994 0.000 -3.312) 4.464 1.858 ( -2.425 -0.000 -2.055) 3.178 1.949 ( 1.092 0.000 1.555) 1.900 1.952 ( -2.130 -0.000 2.571) 3.338 2.027 ( -0.814 -0.000 -1.271) 1.509 2.073 ( -2.238 -0.000 0.815) 2.382 2.082 ( -0.638 -0.000 1.523) 1.652 2.155 ( 2.964 0.000 -0.802) 3.071 2.160 ( -0.517 -0.000 -2.470) 2.524 2.188 ( -5.925 -0.000 -1.293) 6.065 2.371 ( -7.019 -0.000 8.051) 10.682 2.390 ( 2.801 0.000 -1.099) 3.009 2.436 ( 2.542 0.000 -2.874) 3.837 2.575 ( 1.304 0.000 4.749) 4.925 2.584 ( -3.374 -0.000 3.416) 4.801 2.605 ( 1.604 0.000 -6.772) 6.959 2.613 ( 11.254 0.000 4.771) 12.224 2.641 ( -2.743 -0.000 1.775) 3.267 2.682 ( -1.850 -0.000 0.880) 2.049 2.754 ( 0.796 0.000 1.935) 2.092 2.796 ( 2.188 0.000 3.311) 3.969 2.821 ( -0.659 -0.000 -3.298) 3.363 2.861 ( 0.647 0.000 -1.412) 1.554 2.959 ( 1.387 0.000 -3.886) 4.126 2.966 ( 4.907 0.000 -3.388) 5.963 3.019 ( 1.126 0.000 0.679) 1.315 3.072 ( -0.772 -0.000 -2.823) 2.927 3.083 ( -1.218 -0.000 0.202) 1.235 3.160 ( 1.224 0.000 -1.651) 2.055 3.192 ( -0.410 -0.000 -1.189) 1.258 3.206 ( 2.731 0.000 -0.496) 2.776 3.253 ( -3.399 -0.000 0.845) 3.503 3.343 ( -2.136 -0.000 -0.792) 2.278 3.412 ( -0.537 -0.000 4.057) 4.093 3.422 ( 1.537 0.000 2.241) 2.718 3.440 ( 6.474 0.000 2.728) 7.026 3.507 ( -0.168 -0.000 1.806) 1.814 3.746 ( -4.512 -0.000 1.832) 4.870 3.748 ( 1.963 0.000 -1.418) 2.421 3.929 ( -2.354 -0.000 0.819) 2.492 3.971 ( -2.051 -0.000 -1.178) 2.365 4.030 ( 0.052 0.000 -0.934) 0.935 4.130 ( 0.605 0.000 0.943) 1.120 4.399 ( -0.535 -0.000 -1.992) 2.063 4.411 ( 2.975 0.000 -7.967) 8.504 4.539 ( -3.369 -0.000 2.099) 3.969 4.566 ( -4.462 -0.000 5.014) 6.712 4.595 ( -1.466 -0.000 3.373) 3.678 4.668 ( 1.366 0.000 -5.484) 5.652 5.643 ( 3.592 0.000 0.411) 3.615 5.703 ( 2.265 0.000 0.006) 2.265 6.065 ( -1.093 -0.000 -0.975) 1.464 6.327 ( -0.863 -0.000 3.736) 3.835 6.581 ( -2.151 -0.000 4.658) 5.131 6.611 ( -2.380 -0.000 1.383) 2.752 6.655 ( -0.375 -0.000 -5.926) 5.938 7.154 ( 3.988 0.000 0.906) 4.090 7.546 ( -6.917 -0.000 -1.689) 7.120 7.605 ( 0.514 0.000 -0.401) 0.652 10.472 ( 1.956 0.000 0.919) 2.161 10.617 ( 0.386 0.000 -0.452) 0.595 11.476 ( -1.342 -0.000 -1.072) 1.718 11.816 ( 0.216 0.000 1.674) 1.688 14.157 ( -0.241 -0.000 -0.219) 0.326 14.212 ( 1.565 0.000 1.332) 2.054 14.306 ( 0.949 0.000 -0.891) 1.302 14.307 ( -0.200 -0.000 0.457) 0.499 14.960 ( -0.185 -0.000 -2.590) 2.597 15.255 ( -1.099 -0.000 0.586) 1.245 23.413 ( 0.042 0.000 0.062) 0.075 23.431 ( 0.190 0.000 -0.002) 0.190 25.223 ( -1.684 -0.000 0.505) 1.758 25.331 ( -2.644 -0.000 -3.596) 4.464 25.464 ( 1.197 0.000 1.782) 2.147 25.678 ( 4.437 0.000 1.656) 4.736 26.837 ( -2.484 -0.000 0.064) 2.485 27.174 ( -0.933 -0.000 -0.303) 0.981 ======================= Grid point 16 (11/47) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -5.178 -2.766 -3.681) 6.929 0.864 ( -1.693 8.961 -1.649) 9.268 0.898 ( 2.839 2.014 -0.474) 3.513 1.054 ( 2.419 -2.137 -1.849) 3.720 1.128 ( -2.799 7.764 -1.214) 8.342 1.208 ( -3.029 1.367 -1.638) 3.705 1.242 ( -2.797 -1.802 3.660) 4.946 1.351 ( 3.060 -2.397 -1.702) 4.244 1.397 ( -1.967 -2.166 2.546) 3.878 1.480 ( -2.429 -3.973 -1.493) 4.890 1.511 ( 1.899 -0.286 -1.013) 2.171 1.542 ( -1.111 4.029 -0.949) 4.286 1.572 ( 1.120 -0.354 0.650) 1.342 1.622 ( -1.768 11.011 -0.161) 11.153 1.656 ( -0.141 -3.432 2.904) 4.498 1.691 ( -0.925 -1.134 -1.349) 1.990 1.710 ( 1.713 0.333 1.611) 2.376 1.768 ( 1.845 0.099 0.384) 1.887 1.788 ( -0.413 -1.249 1.004) 1.655 1.805 ( -0.209 -1.064 -4.561) 4.688 1.915 ( -0.514 -3.145 -2.217) 3.882 1.958 ( 3.616 -0.452 -2.520) 4.430 2.001 ( 0.790 1.769 1.965) 2.759 2.013 ( 0.386 -1.586 0.169) 1.641 2.054 ( -0.810 -1.818 -0.322) 2.016 2.080 ( -1.013 0.505 -0.037) 1.133 2.103 ( -0.377 0.358 -1.165) 1.276 2.122 ( -0.480 -0.723 -1.168) 1.455 2.246 ( 2.664 -2.664 0.959) 3.888 2.275 ( -4.501 0.200 4.799) 6.582 2.434 ( 0.693 -1.283 -0.966) 1.749 2.480 ( 1.724 -0.559 -1.442) 2.316 2.500 ( -3.957 2.741 4.062) 6.299 2.542 ( -1.924 1.239 3.062) 3.823 2.601 ( 0.610 -0.553 -4.516) 4.591 2.624 ( -1.202 2.073 1.715) 2.947 2.700 ( 0.649 -2.914 2.805) 4.097 2.764 ( 0.552 0.298 -2.980) 3.045 2.771 ( 0.873 0.067 1.986) 2.171 2.796 ( 3.689 -0.123 0.907) 3.801 2.847 ( 0.147 -0.709 -1.277) 1.467 2.905 ( 4.617 0.050 0.385) 4.633 2.950 ( -2.260 3.117 -2.384) 4.529 2.992 ( 1.537 0.218 -0.154) 1.560 3.036 ( -0.289 -1.574 -1.714) 2.345 3.055 ( 1.982 2.024 1.323) 3.126 3.110 ( 1.314 -0.798 0.321) 1.571 3.176 ( -0.007 0.137 -0.405) 0.428 3.201 ( -0.549 -1.157 0.659) 1.441 3.206 ( 0.459 -2.688 -1.353) 3.044 3.271 ( 2.531 -2.456 -1.045) 3.678 3.301 ( -1.406 -0.326 1.408) 2.017 3.371 ( -3.412 1.324 0.052) 3.660 3.461 ( 1.595 0.061 0.042) 1.597 3.514 ( 1.185 1.601 0.910) 2.190 3.583 ( 5.954 0.806 1.350) 6.158 3.689 ( -1.721 -0.905 1.538) 2.479 3.766 ( 0.600 1.678 -0.045) 1.783 3.894 ( -1.031 0.152 0.675) 1.241 3.938 ( -2.891 -2.556 -0.014) 3.859 4.026 ( 0.489 0.497 -1.476) 1.632 4.136 ( 0.339 0.925 0.637) 1.173 4.350 ( 0.011 3.899 -2.862) 4.837 4.436 ( 1.241 -1.959 -5.374) 5.853 4.478 ( -3.527 0.686 2.477) 4.364 4.507 ( -5.287 -0.857 4.863) 7.234 4.595 ( -0.325 -0.384 0.770) 0.920 4.663 ( 0.547 0.528 -2.918) 3.015 5.690 ( 2.058 1.768 0.110) 2.716 5.749 ( 3.421 -0.347 0.714) 3.512 6.036 ( -2.366 -0.188 1.074) 2.605 6.320 ( -1.717 0.162 2.937) 3.406 6.540 ( -3.270 0.994 1.763) 3.846 6.598 ( -0.658 -1.781 1.164) 2.227 6.634 ( 0.983 0.650 -4.747) 4.891 7.226 ( 3.711 -0.961 1.424) 4.089 7.451 ( -5.287 -3.015 -2.793) 6.696 7.622 ( 0.637 -1.146 -0.001) 1.311 10.499 ( 1.433 1.467 0.538) 2.121 10.624 ( 0.405 -0.074 -0.122) 0.429 11.447 ( -1.216 0.041 -0.867) 1.494 11.818 ( 0.016 1.100 1.012) 1.495 14.154 ( 0.331 0.376 -0.070) 0.506 14.239 ( 1.489 0.654 0.779) 1.803 14.291 ( -0.808 1.060 -0.150) 1.342 14.325 ( -0.102 -1.514 0.746) 1.690 14.952 ( -0.116 -0.763 -1.802) 1.960 15.237 ( -0.858 0.484 -0.189) 1.003 23.414 ( 0.051 0.009 0.024) 0.057 23.434 ( 0.157 0.049 0.007) 0.164 25.198 ( -1.385 -0.130 0.214) 1.407 25.272 ( -2.211 0.443 -1.345) 2.626 25.484 ( 1.001 1.241 0.742) 1.758 25.766 ( 3.481 -1.914 1.812) 4.366 26.799 ( -1.602 -0.059 -1.450) 2.161 27.173 ( 0.024 -1.473 -0.240) 1.493 ======================= Grid point 17 (12/47) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -0.000 -4.294 0.000) 4.294 0.701 ( 0.000 13.360 -0.000) 13.360 0.859 ( 0.000 10.423 -0.000) 10.423 0.976 ( 0.000 7.485 -0.000) 7.485 1.123 ( -0.000 -2.414 0.000) 2.414 1.126 ( -0.000 -0.211 0.000) 0.211 1.332 ( -0.000 -4.774 0.000) 4.774 1.354 ( 0.000 21.640 -0.000) 21.640 1.356 ( -0.000 -4.322 0.000) 4.322 1.457 ( 0.000 1.051 -0.000) 1.051 1.465 ( 0.000 7.269 -0.000) 7.269 1.525 ( -0.000 -4.827 0.000) 4.827 1.527 ( -0.000 -0.039 0.000) 0.039 1.622 ( -0.000 -5.556 0.000) 5.556 1.700 ( -0.000 -3.771 0.000) 3.771 1.713 ( 0.000 0.246 -0.000) 0.246 1.728 ( -0.000 -3.832 0.000) 3.832 1.771 ( 0.000 1.860 -0.000) 1.860 1.797 ( -0.000 -0.694 0.000) 0.694 1.830 ( -0.000 -2.422 0.000) 2.422 1.948 ( -0.000 -3.489 0.000) 3.489 1.958 ( 0.000 2.142 -0.000) 2.142 2.006 ( -0.000 -0.097 0.000) 0.097 2.015 ( -0.000 -1.964 0.000) 1.964 2.051 ( 0.000 0.118 -0.000) 0.118 2.078 ( -0.000 -1.592 0.000) 1.592 2.113 ( -0.000 -2.148 0.000) 2.148 2.164 ( -0.000 -1.317 0.000) 1.317 2.243 ( -0.000 -2.533 0.000) 2.533 2.343 ( -0.000 -5.136 0.000) 5.136 2.399 ( 0.000 1.989 -0.000) 1.989 2.473 ( 0.000 0.065 -0.000) 0.065 2.498 ( -0.000 -1.964 0.000) 1.964 2.551 ( 0.000 4.430 -0.000) 4.430 2.579 ( 0.000 1.112 -0.000) 1.112 2.601 ( -0.000 -0.316 0.000) 0.316 2.693 ( 0.000 0.930 -0.000) 0.930 2.773 ( 0.000 0.889 -0.000) 0.889 2.806 ( -0.000 -0.106 0.000) 0.106 2.828 ( 0.000 1.059 -0.000) 1.059 2.830 ( 0.000 0.530 -0.000) 0.530 2.897 ( -0.000 -1.518 0.000) 1.518 2.917 ( 0.000 2.837 -0.000) 2.837 2.993 ( 0.000 1.289 -0.000) 1.289 3.064 ( -0.000 -1.498 0.000) 1.498 3.079 ( -0.000 -0.245 0.000) 0.245 3.098 ( -0.000 -0.607 0.000) 0.607 3.177 ( 0.000 0.013 -0.000) 0.013 3.244 ( -0.000 -2.979 0.000) 2.979 3.269 ( 0.000 1.736 -0.000) 1.736 3.270 ( -0.000 -3.150 0.000) 3.150 3.300 ( -0.000 -0.390 0.000) 0.390 3.344 ( -0.000 -2.050 0.000) 2.050 3.460 ( 0.000 1.730 -0.000) 1.730 3.506 ( 0.000 2.534 -0.000) 2.534 3.608 ( -0.000 -0.287 0.000) 0.287 3.728 ( -0.000 -1.788 0.000) 1.788 3.737 ( 0.000 2.447 -0.000) 2.447 3.888 ( 0.000 0.187 -0.000) 0.187 3.948 ( -0.000 -3.713 0.000) 3.713 4.019 ( 0.000 0.745 -0.000) 0.745 4.127 ( 0.000 1.662 -0.000) 1.662 4.297 ( 0.000 4.123 -0.000) 4.123 4.433 ( 0.000 1.188 -0.000) 1.188 4.458 ( 0.000 0.038 -0.000) 0.038 4.472 ( -0.000 -1.584 0.000) 1.584 4.597 ( -0.000 -0.379 0.000) 0.379 4.652 ( 0.000 0.836 -0.000) 0.836 5.676 ( 0.000 2.968 -0.000) 2.968 5.816 ( -0.000 -2.053 0.000) 2.053 6.008 ( 0.000 0.251 -0.000) 0.251 6.302 ( 0.000 0.743 -0.000) 0.743 6.497 ( 0.000 1.287 -0.000) 1.287 6.620 ( 0.000 1.300 -0.000) 1.300 6.628 ( -0.000 -3.281 0.000) 3.281 7.336 ( -0.000 -6.960 0.000) 6.960 7.383 ( 0.000 0.433 -0.000) 0.433 7.649 ( -0.000 -2.495 0.000) 2.495 10.490 ( 0.000 2.631 -0.000) 2.631 10.628 ( -0.000 -0.123 0.000) 0.123 11.433 ( 0.000 0.092 -0.000) 0.092 11.803 ( 0.000 2.005 -0.000) 2.005 14.156 ( 0.000 0.221 -0.000) 0.221 14.254 ( 0.000 2.318 -0.000) 2.318 14.260 ( -0.000 -0.147 0.000) 0.147 14.342 ( -0.000 -1.520 0.000) 1.520 14.957 ( -0.000 -1.339 0.000) 1.339 15.215 ( 0.000 1.609 -0.000) 1.609 23.415 ( 0.000 0.021 -0.000) 0.021 23.435 ( 0.000 0.100 -0.000) 0.100 25.186 ( -0.000 -0.098 0.000) 0.098 25.243 ( 0.000 0.616 -0.000) 0.616 25.475 ( 0.000 2.119 -0.000) 2.119 25.842 ( -0.000 -4.116 0.000) 4.116 26.774 ( 0.000 0.604 -0.000) 0.604 27.200 ( -0.000 -3.003 0.000) 3.003 ======================= Grid point 23 (13/47) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -0.000 -0.000 0.000) 0.000 0.911 ( 0.000 0.000 -0.000) 0.000 0.953 ( -0.000 -0.000 0.000) 0.000 1.105 ( -0.000 -0.000 0.000) 0.000 1.113 ( -0.000 -0.000 0.000) 0.000 1.141 ( 0.000 0.000 -0.000) 0.000 1.191 ( -0.000 -0.000 0.000) 0.000 1.375 ( -0.000 -0.000 0.000) 0.000 1.393 ( -0.000 -0.000 0.000) 0.000 1.441 ( -0.000 -0.000 0.000) 0.000 1.521 ( -0.000 -0.000 0.000) 0.000 1.545 ( -0.000 -0.000 0.000) 0.000 1.577 ( 0.000 0.000 -0.000) 0.000 1.612 ( -0.000 -0.000 0.000) 0.000 1.638 ( -0.000 -0.000 0.000) 0.000 1.738 ( -0.000 -0.000 0.000) 0.000 1.744 ( -0.000 -0.000 0.000) 0.000 1.763 ( 0.000 0.000 -0.000) 0.000 1.794 ( -0.000 -0.000 0.000) 0.000 1.813 ( -0.000 -0.000 0.000) 0.000 1.848 ( 0.000 0.000 -0.000) 0.000 1.994 ( -0.000 -0.000 0.000) 0.000 1.999 ( -0.000 -0.000 0.000) 0.000 2.027 ( -0.000 -0.000 0.000) 0.000 2.048 ( -0.000 -0.000 0.000) 0.000 2.058 ( -0.000 -0.000 0.000) 0.000 2.110 ( -0.000 -0.000 0.000) 0.000 2.146 ( -0.000 -0.000 0.000) 0.000 2.201 ( -0.000 -0.000 0.000) 0.000 2.271 ( -0.000 -0.000 0.000) 0.000 2.430 ( -0.000 -0.000 0.000) 0.000 2.465 ( -0.000 -0.000 0.000) 0.000 2.467 ( -0.000 -0.000 0.000) 0.000 2.572 ( -0.000 -0.000 0.000) 0.000 2.578 ( -0.000 -0.000 0.000) 0.000 2.688 ( -0.000 -0.000 0.000) 0.000 2.698 ( 0.000 0.000 -0.000) 0.000 2.708 ( -0.000 -0.000 0.000) 0.000 2.780 ( -0.000 -0.000 0.000) 0.000 2.835 ( -0.000 -0.000 0.000) 0.000 2.847 ( -0.000 -0.000 0.000) 0.000 2.902 ( -0.000 -0.000 0.000) 0.000 2.957 ( -0.000 -0.000 0.000) 0.000 3.010 ( -0.000 -0.000 0.000) 0.000 3.042 ( -0.000 -0.000 0.000) 0.000 3.100 ( -0.000 -0.000 0.000) 0.000 3.130 ( -0.000 -0.000 0.000) 0.000 3.173 ( -0.000 -0.000 0.000) 0.000 3.192 ( -0.000 -0.000 0.000) 0.000 3.193 ( -0.000 -0.000 0.000) 0.000 3.279 ( -0.000 -0.000 0.000) 0.000 3.295 ( -0.000 -0.000 0.000) 0.000 3.311 ( -0.000 -0.000 0.000) 0.000 3.492 ( -0.000 -0.000 0.000) 0.000 3.531 ( -0.000 -0.000 0.000) 0.000 3.614 ( -0.000 -0.000 0.000) 0.000 3.712 ( -0.000 -0.000 0.000) 0.000 3.796 ( -0.000 -0.000 0.000) 0.000 3.879 ( -0.000 -0.000 0.000) 0.000 3.890 ( -0.000 -0.000 0.000) 0.000 4.031 ( -0.000 -0.000 0.000) 0.000 4.146 ( -0.000 -0.000 0.000) 0.000 4.372 ( -0.000 -0.000 0.000) 0.000 4.427 ( 0.000 0.000 -0.000) 0.000 4.453 ( -0.000 -0.000 0.000) 0.000 4.454 ( 0.000 0.000 -0.000) 0.000 4.592 ( -0.000 -0.000 0.000) 0.000 4.662 ( -0.000 -0.000 0.000) 0.000 5.727 ( -0.000 -0.000 0.000) 0.000 5.775 ( -0.000 -0.000 0.000) 0.000 6.011 ( -0.000 -0.000 0.000) 0.000 6.311 ( -0.000 -0.000 0.000) 0.000 6.520 ( -0.000 -0.000 0.000) 0.000 6.581 ( -0.000 -0.000 0.000) 0.000 6.638 ( -0.000 -0.000 0.000) 0.000 7.249 ( -0.000 -0.000 0.000) 0.000 7.389 ( -0.000 -0.000 0.000) 0.000 7.620 ( -0.000 -0.000 0.000) 0.000 10.522 ( -0.000 -0.000 0.000) 0.000 10.627 ( -0.000 -0.000 0.000) 0.000 11.434 ( -0.000 -0.000 0.000) 0.000 11.828 ( -0.000 -0.000 0.000) 0.000 14.158 ( -0.000 -0.000 0.000) 0.000 14.258 ( -0.000 -0.000 0.000) 0.000 14.294 ( -0.000 -0.000 0.000) 0.000 14.311 ( -0.000 -0.000 0.000) 0.000 14.942 ( -0.000 -0.000 0.000) 0.000 15.232 ( -0.000 -0.000 0.000) 0.000 23.415 ( -0.000 -0.000 0.000) 0.000 23.436 ( -0.000 -0.000 0.000) 0.000 25.185 ( -0.000 -0.000 0.000) 0.000 25.250 ( -0.000 -0.000 0.000) 0.000 25.504 ( -0.000 -0.000 0.000) 0.000 25.788 ( -0.000 -0.000 0.000) 0.000 26.782 ( -0.000 -0.000 0.000) 0.000 27.164 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 39 (14/47) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -1.843 -0.000 16.392) 16.496 0.429 ( -4.201 -0.000 19.662) 20.106 0.798 ( 0.526 0.000 32.246) 32.250 0.867 ( 1.593 0.000 5.611) 5.833 0.929 ( 1.281 0.000 -2.864) 3.137 1.015 ( 0.748 0.000 -5.111) 5.165 1.258 ( 4.099 0.000 -8.509) 9.445 1.281 ( -1.054 -0.000 -3.517) 3.672 1.309 ( 1.161 0.000 -4.490) 4.638 1.379 ( -2.483 -0.000 0.329) 2.505 1.384 ( 2.047 0.000 -2.777) 3.450 1.447 ( 1.633 0.000 1.532) 2.240 1.603 ( -0.155 -0.000 -2.929) 2.933 1.634 ( -0.378 -0.000 -4.752) 4.767 1.670 ( 0.154 0.000 -3.323) 3.327 1.711 ( 0.398 0.000 -0.050) 0.401 1.746 ( 0.288 0.000 3.241) 3.254 1.768 ( 1.213 0.000 -0.248) 1.238 1.821 ( -2.879 -0.000 -3.191) 4.298 1.897 ( 2.414 0.000 3.997) 4.669 2.028 ( -2.475 -0.000 2.295) 3.375 2.042 ( -0.696 -0.000 2.286) 2.390 2.066 ( -0.057 -0.000 1.469) 1.471 2.099 ( 0.209 0.000 -7.052) 7.055 2.149 ( -1.644 -0.000 1.769) 2.414 2.174 ( -3.928 -0.000 1.308) 4.140 2.264 ( -0.921 -0.000 -6.952) 7.013 2.271 ( 2.306 0.000 -0.351) 2.333 2.293 ( -3.086 -0.000 -2.936) 4.260 2.356 ( -0.215 -0.000 -0.699) 0.731 2.367 ( 2.180 0.000 5.892) 6.282 2.420 ( 1.871 0.000 9.432) 9.616 2.420 ( 1.265 0.000 -0.492) 1.357 2.549 ( 0.760 0.000 -2.576) 2.686 2.556 ( -3.069 -0.000 1.697) 3.507 2.585 ( 0.944 0.000 2.283) 2.471 2.628 ( 1.397 0.000 -0.375) 1.446 2.656 ( 0.804 0.000 3.715) 3.801 2.675 ( 4.791 0.000 -3.880) 6.165 2.805 ( 4.134 0.000 3.751) 5.582 2.829 ( -2.990 -0.000 1.257) 3.244 2.857 ( -0.803 -0.000 0.632) 1.021 2.925 ( -0.005 -0.000 -0.024) 0.024 2.997 ( 1.251 0.000 -0.399) 1.313 3.023 ( -0.794 -0.000 -0.792) 1.121 3.063 ( -0.204 -0.000 -4.731) 4.736 3.132 ( -0.212 -0.000 -2.089) 2.100 3.188 ( -0.665 -0.000 -0.786) 1.029 3.198 ( 0.510 0.000 -1.130) 1.240 3.243 ( -0.746 -0.000 -0.482) 0.888 3.304 ( 2.167 0.000 -1.934) 2.905 3.333 ( 1.614 0.000 -1.751) 2.381 3.339 ( -0.172 -0.000 1.716) 1.725 3.375 ( -0.036 -0.000 0.001) 0.036 3.466 ( 1.947 0.000 0.423) 1.992 3.547 ( 2.063 0.000 -5.584) 5.953 3.776 ( -3.894 -0.000 2.523) 4.640 3.815 ( 1.485 0.000 1.033) 1.809 3.870 ( 0.926 0.000 -0.332) 0.983 3.991 ( -0.668 -0.000 -4.624) 4.672 4.016 ( -0.217 -0.000 4.910) 4.915 4.204 ( -2.769 -0.000 1.297) 3.057 4.216 ( 1.824 0.000 -1.945) 2.666 4.321 ( 2.751 0.000 -4.289) 5.096 4.515 ( -0.727 -0.000 2.056) 2.181 4.563 ( -4.228 -0.000 -0.419) 4.248 4.666 ( 3.770 0.000 3.075) 4.865 4.731 ( -16.282 -0.000 -0.377) 16.286 5.500 ( -0.684 -0.000 1.781) 1.907 5.573 ( 0.234 0.000 -0.852) 0.883 6.145 ( -11.278 -0.000 1.834) 11.426 6.254 ( -0.167 -0.000 -1.854) 1.861 6.654 ( -2.058 -0.000 5.858) 6.209 6.756 ( 1.180 0.000 2.554) 2.813 6.908 ( -7.091 -0.000 -2.208) 7.427 6.941 ( 1.352 0.000 -4.135) 4.350 7.754 ( -3.026 -0.000 0.289) 3.040 7.805 ( 25.297 0.000 -1.571) 25.345 10.428 ( -0.303 -0.000 2.941) 2.957 10.596 ( 0.333 0.000 -3.146) 3.164 11.470 ( 0.127 0.000 3.618) 3.620 11.684 ( -0.092 -0.000 -4.135) 4.136 14.137 ( 0.297 0.000 0.539) 0.615 14.173 ( -0.217 -0.000 -0.748) 0.779 14.226 ( -9.601 -0.000 0.884) 9.641 14.262 ( 0.893 0.000 -0.424) 0.989 15.086 ( -3.022 -0.000 3.093) 4.324 15.240 ( 11.353 0.000 -2.535) 11.633 23.417 ( 0.010 0.000 0.231) 0.232 23.429 ( 0.004 0.000 -0.205) 0.205 25.193 ( 0.990 0.000 -0.115) 0.996 25.220 ( -6.660 -0.000 -1.407) 6.807 25.448 ( 0.003 0.000 2.507) 2.507 25.524 ( -0.340 -0.000 -0.593) 0.684 27.293 ( 8.746 0.000 0.012) 8.747 27.307 ( 0.536 0.000 -0.485) 0.723 ======================= Grid point 40 (15/47) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 8.586 -4.653 9.858) 13.876 0.590 ( 4.905 -8.283 14.769) 17.629 0.894 ( 3.072 4.983 0.021) 5.854 0.911 ( -0.641 2.483 0.543) 2.621 1.036 ( 4.557 -1.958 -6.387) 8.086 1.113 ( 7.811 -8.588 23.132) 25.881 1.229 ( -4.066 1.864 -2.186) 4.979 1.255 ( 1.676 1.171 -3.582) 4.125 1.302 ( 5.209 0.478 -8.344) 9.848 1.348 ( -0.467 -1.417 -0.551) 1.590 1.468 ( 0.355 -0.277 2.408) 2.450 1.501 ( 3.030 -4.199 -1.853) 5.500 1.576 ( -2.927 -0.262 -2.242) 3.696 1.614 ( -0.278 -0.455 -3.984) 4.019 1.633 ( -1.355 -1.036 -2.812) 3.289 1.708 ( -1.398 0.073 -0.683) 1.558 1.746 ( 0.088 0.303 -1.781) 1.809 1.784 ( 0.112 -0.795 2.527) 2.651 1.823 ( 3.234 -0.554 0.599) 3.335 1.972 ( 3.251 0.677 2.909) 4.414 1.990 ( -3.022 0.012 1.968) 3.606 2.015 ( -3.395 2.931 2.328) 5.053 2.043 ( 0.061 0.621 -1.103) 1.267 2.080 ( 0.106 -1.898 -5.636) 5.948 2.135 ( 0.385 1.221 1.877) 2.272 2.169 ( 1.193 2.195 -1.918) 3.149 2.206 ( -1.045 -0.352 -4.755) 4.881 2.248 ( -1.640 -0.847 -1.261) 2.236 2.278 ( 0.414 2.482 2.247) 3.373 2.357 ( -5.213 3.524 -0.660) 6.327 2.363 ( -1.139 0.409 0.480) 1.302 2.421 ( -0.215 -0.588 2.173) 2.261 2.446 ( -2.413 -2.654 -0.052) 3.587 2.512 ( 1.610 0.818 2.067) 2.745 2.560 ( -1.531 -3.859 -1.210) 4.324 2.573 ( -0.715 2.601 1.194) 2.950 2.636 ( 0.620 0.050 -1.058) 1.227 2.693 ( 0.139 -0.415 3.670) 3.696 2.737 ( 0.330 -2.546 0.842) 2.702 2.814 ( 0.748 4.211 -0.571) 4.315 2.840 ( 2.102 0.600 -1.259) 2.523 2.866 ( -0.312 -0.031 2.540) 2.559 2.911 ( -1.863 -2.238 -1.983) 3.523 3.001 ( -0.657 0.382 -3.008) 3.103 3.032 ( 0.866 0.510 -0.901) 1.350 3.071 ( 2.136 -0.942 0.551) 2.399 3.130 ( -0.130 1.463 -2.188) 2.635 3.153 ( 0.411 -1.867 -0.374) 1.948 3.194 ( -2.755 -2.997 -2.928) 5.015 3.220 ( -0.705 0.629 -0.019) 0.946 3.295 ( -1.026 0.515 -2.964) 3.178 3.330 ( -1.067 -3.375 -1.988) 4.059 3.365 ( 0.139 -0.387 2.550) 2.583 3.388 ( -0.231 -1.390 1.180) 1.839 3.485 ( 2.616 6.152 -0.863) 6.741 3.539 ( 1.458 2.419 -5.086) 5.817 3.748 ( -2.801 -2.066 2.959) 4.569 3.815 ( 0.041 1.973 0.660) 2.081 3.904 ( 0.706 -2.765 -2.989) 4.132 3.938 ( 0.149 0.696 -2.197) 2.309 4.055 ( 0.825 -0.537 5.123) 5.217 4.165 ( -0.799 1.712 0.828) 2.062 4.226 ( 2.296 1.493 -2.847) 3.951 4.353 ( 2.329 -0.320 -2.500) 3.432 4.426 ( -4.714 -2.181 3.919) 6.507 4.521 ( 0.738 0.144 0.482) 0.893 4.672 ( 1.658 -0.053 1.582) 2.292 4.740 ( 2.642 1.509 4.600) 5.516 5.533 ( -0.695 -3.963 0.332) 4.037 5.594 ( 1.283 -2.368 -0.550) 2.749 6.095 ( -0.352 -0.451 6.526) 6.551 6.269 ( 2.590 -0.101 -0.841) 2.725 6.637 ( -1.264 2.275 4.417) 5.127 6.736 ( -1.475 6.220 1.802) 6.642 6.789 ( -1.745 0.998 4.391) 4.829 7.004 ( -0.259 -6.468 -5.301) 8.366 7.660 ( -4.665 1.911 -3.095) 5.916 7.897 ( -0.500 6.896 -3.671) 7.829 10.437 ( -0.125 -0.031 2.975) 2.978 10.586 ( 0.259 -0.039 -3.340) 3.351 11.502 ( 0.974 -0.032 4.116) 4.230 11.694 ( 2.949 -0.392 -4.829) 5.672 14.158 ( -1.074 -1.137 0.598) 1.675 14.167 ( -0.431 -0.680 -0.182) 0.825 14.196 ( 2.249 -2.442 0.153) 3.323 14.286 ( 1.645 -0.149 0.679) 1.786 15.041 ( -3.697 -0.729 1.398) 4.019 15.306 ( 1.898 2.823 -2.700) 4.343 23.417 ( -0.073 0.023 0.253) 0.264 23.428 ( -0.052 -0.058 -0.239) 0.251 25.211 ( 2.976 -0.172 -2.808) 4.096 25.225 ( 2.144 0.089 0.918) 2.334 25.469 ( 0.213 -0.309 2.869) 2.893 25.559 ( 0.522 -5.179 -2.366) 5.718 27.185 ( -7.996 7.737 4.576) 12.031 27.269 ( -2.440 2.129 -2.052) 3.834 ======================= Grid point 41 (16/47) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 3.911 -5.273 4.188) 7.787 0.788 ( -0.428 -3.777 -2.021) 4.306 0.893 ( 3.886 3.529 1.490) 5.456 0.905 ( 6.401 -2.854 5.786) 9.089 1.078 ( -2.537 3.156 -7.984) 8.952 1.149 ( 7.761 -1.653 -3.054) 8.502 1.247 ( -0.692 -0.689 -5.963) 6.043 1.309 ( -3.795 -1.326 0.770) 4.093 1.353 ( 1.466 3.726 -1.196) 4.179 1.416 ( 2.766 -4.713 6.298) 8.338 1.480 ( -3.541 -0.064 0.268) 3.551 1.503 ( 4.117 -3.318 4.083) 6.680 1.602 ( 0.110 0.537 1.372) 1.478 1.614 ( 0.872 -3.365 -1.095) 3.645 1.651 ( -0.207 -1.828 1.433) 2.332 1.676 ( 0.942 -0.120 1.600) 1.861 1.756 ( -0.528 -0.558 -1.794) 1.951 1.798 ( 1.351 1.599 0.194) 2.102 1.877 ( -3.099 -0.878 -1.190) 3.434 1.922 ( 1.843 0.598 4.006) 4.450 1.962 ( -1.097 1.563 2.279) 2.973 1.999 ( -0.710 1.581 -0.244) 1.750 2.044 ( 0.194 0.242 -1.033) 1.079 2.050 ( -2.270 0.606 -0.257) 2.363 2.120 ( -1.792 0.026 -2.127) 2.781 2.153 ( -1.882 1.431 0.476) 2.412 2.176 ( -1.388 1.248 -0.024) 1.867 2.210 ( -0.295 0.811 -0.300) 0.913 2.250 ( 0.553 2.271 1.772) 2.933 2.282 ( 1.867 0.534 1.110) 2.237 2.374 ( 0.143 -1.975 -0.287) 2.001 2.412 ( -2.405 -2.832 -1.154) 3.891 2.445 ( 0.747 -0.323 -0.983) 1.277 2.517 ( -2.002 2.143 0.277) 2.945 2.541 ( 0.114 0.952 -1.248) 1.573 2.584 ( 2.518 -2.170 -2.487) 4.151 2.639 ( 1.157 0.946 1.621) 2.205 2.706 ( -0.997 -1.741 0.379) 2.041 2.725 ( -1.851 4.821 -1.717) 5.442 2.794 ( 0.577 -2.121 1.281) 2.544 2.845 ( -2.574 1.892 0.626) 3.255 2.858 ( 0.251 1.855 0.193) 1.882 2.900 ( -2.064 -2.394 -0.605) 3.218 2.944 ( -0.350 0.922 -1.857) 2.103 3.020 ( -0.275 -1.548 -2.231) 2.729 3.101 ( 0.078 1.129 -0.738) 1.350 3.112 ( -3.663 -1.284 -2.610) 4.677 3.154 ( 1.310 -0.773 0.709) 1.678 3.193 ( 0.284 -1.886 0.160) 1.914 3.250 ( 1.397 -1.229 0.380) 1.899 3.268 ( -0.037 -0.335 -2.678) 2.699 3.323 ( -1.459 -0.968 -0.718) 1.892 3.366 ( -0.395 -1.865 -0.173) 1.914 3.425 ( 0.074 -1.279 1.939) 2.324 3.452 ( 1.024 5.205 1.829) 5.611 3.503 ( 0.846 3.138 -3.136) 4.516 3.743 ( -0.997 0.008 4.998) 5.096 3.805 ( 1.064 1.477 -0.991) 2.073 3.899 ( 0.261 0.619 -2.373) 2.466 3.975 ( 1.172 -2.918 -1.140) 3.345 4.083 ( 0.132 0.598 1.795) 1.897 4.146 ( -0.312 1.995 2.567) 3.266 4.252 ( 2.204 -1.459 -3.806) 4.634 4.387 ( 1.986 -1.420 -3.412) 4.195 4.436 ( 0.558 -2.272 -0.289) 2.357 4.537 ( 1.776 1.012 -1.130) 2.336 4.703 ( 0.133 0.144 1.608) 1.620 4.758 ( -0.001 1.796 3.989) 4.375 5.557 ( -0.049 -1.536 0.553) 1.633 5.642 ( 0.780 -2.354 -0.573) 2.545 6.143 ( 0.635 -1.325 7.121) 7.271 6.328 ( 3.307 -0.042 2.290) 4.023 6.597 ( -0.704 3.582 0.749) 3.726 6.671 ( -0.694 3.292 0.995) 3.508 6.764 ( -3.625 0.314 6.321) 7.293 7.035 ( 0.903 -2.788 -4.812) 5.634 7.572 ( -0.948 0.855 -4.166) 4.358 7.769 ( -4.275 3.929 -2.529) 6.333 10.448 ( -0.195 0.067 2.458) 2.466 10.579 ( 0.561 -0.334 -3.076) 3.145 11.529 ( -0.295 -0.197 3.749) 3.766 11.727 ( 3.038 0.427 -4.712) 5.622 14.149 ( -0.640 0.319 0.598) 0.932 14.172 ( 0.369 -0.356 -0.151) 0.535 14.268 ( 2.150 -2.761 -0.597) 3.550 14.317 ( 0.970 -0.157 1.461) 1.761 15.004 ( -2.294 -1.322 1.191) 2.903 15.278 ( -0.419 1.852 -1.627) 2.501 23.416 ( -0.108 0.054 0.229) 0.259 23.427 ( -0.016 -0.072 -0.238) 0.249 25.249 ( 2.420 -0.566 -2.918) 3.833 25.256 ( 1.152 0.718 0.901) 1.630 25.481 ( -0.717 -0.393 2.310) 2.450 25.620 ( 1.880 -3.147 -0.110) 3.668 27.013 ( -6.302 4.789 4.585) 9.147 27.187 ( -1.875 1.819 -4.339) 5.065 ======================= Grid point 42 (17/47) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -4.107 2.244 -3.400) 5.785 0.787 ( -2.515 2.517 -1.825) 3.999 0.958 ( 1.018 2.318 -3.247) 4.117 0.972 ( -1.215 -2.151 -2.896) 3.806 1.123 ( -2.299 -3.229 3.741) 5.451 1.172 ( 0.139 -2.401 0.561) 2.470 1.249 ( -1.400 -1.268 1.624) 2.492 1.314 ( 2.690 -1.223 -1.426) 3.280 1.344 ( 6.457 0.368 -1.931) 6.749 1.468 ( -0.904 -0.914 4.534) 4.712 1.483 ( 2.821 2.462 -3.212) 4.933 1.552 ( -0.650 -1.593 -2.364) 2.923 1.606 ( -1.805 2.082 0.062) 2.756 1.625 ( 0.443 1.539 1.766) 2.384 1.679 ( 1.076 -2.489 4.771) 5.487 1.690 ( -3.182 2.059 1.876) 4.229 1.712 ( -0.571 -0.587 -4.266) 4.343 1.795 ( -1.023 1.324 -0.259) 1.693 1.845 ( 2.907 -1.128 -1.974) 3.690 1.927 ( -2.708 1.473 -1.980) 3.663 1.943 ( -2.682 2.994 4.186) 5.804 1.957 ( -5.250 -1.836 1.091) 5.667 1.985 ( 0.300 1.293 1.777) 2.218 2.040 ( -1.403 1.144 0.736) 1.955 2.103 ( 0.528 -3.021 1.690) 3.502 2.126 ( -2.382 -0.895 0.048) 2.544 2.170 ( -0.231 -3.922 2.023) 4.419 2.236 ( -0.924 -0.090 4.439) 4.535 2.260 ( 3.118 0.976 0.255) 3.277 2.344 ( 3.489 -2.152 -1.969) 4.548 2.385 ( 3.141 -0.048 -3.031) 4.365 2.415 ( -1.035 0.174 -1.144) 1.553 2.470 ( 2.713 3.868 2.045) 5.148 2.479 ( 0.446 0.588 1.937) 2.073 2.524 ( 0.423 -0.984 -1.800) 2.094 2.595 ( -4.189 2.353 -2.046) 5.222 2.647 ( 1.177 0.302 0.715) 1.409 2.705 ( 0.631 3.651 -1.251) 3.911 2.717 ( 2.815 -2.054 -1.578) 3.825 2.753 ( 0.266 -1.438 0.100) 1.465 2.814 ( -0.200 0.639 -2.000) 2.109 2.853 ( 0.280 0.565 1.397) 1.533 2.910 ( -0.255 -3.454 3.667) 5.044 2.950 ( 0.131 0.027 -0.570) 0.586 3.030 ( -0.327 -1.603 -2.832) 3.271 3.046 ( -2.934 -0.719 -2.357) 3.831 3.096 ( 0.584 -1.304 -3.578) 3.853 3.176 ( 0.221 -0.347 0.577) 0.709 3.220 ( -0.093 -1.592 -0.236) 1.612 3.245 ( 1.177 2.556 -1.868) 3.377 3.277 ( 1.656 0.499 0.059) 1.730 3.340 ( -0.294 -0.850 0.211) 0.923 3.369 ( 0.241 -0.388 0.157) 0.483 3.408 ( -1.527 2.299 1.459) 3.122 3.422 ( 0.437 4.042 0.094) 4.067 3.495 ( 0.593 -0.923 -0.166) 1.109 3.756 ( 0.520 0.974 4.611) 4.741 3.808 ( 0.846 0.622 -0.634) 1.226 3.890 ( 0.072 -0.367 -1.263) 1.317 4.006 ( -0.635 -1.270 -0.325) 1.457 4.070 ( -1.000 -0.787 -0.376) 1.327 4.126 ( -1.124 1.937 3.120) 3.841 4.282 ( 1.305 -1.859 -5.582) 6.026 4.404 ( -1.420 -2.196 -1.489) 3.010 4.483 ( 3.578 -1.068 -3.895) 5.395 4.545 ( 1.449 1.461 -1.697) 2.667 4.678 ( -2.374 1.674 3.122) 4.265 4.760 ( -1.395 -1.233 3.017) 3.545 5.572 ( 0.666 0.366 0.887) 1.167 5.657 ( -0.318 -0.226 -0.992) 1.066 6.211 ( 0.553 -2.987 8.378) 8.912 6.390 ( 1.605 0.190 5.330) 5.569 6.556 ( -0.755 0.940 -2.280) 2.579 6.633 ( -0.085 1.917 -1.805) 2.634 6.730 ( -3.413 0.243 7.976) 8.679 7.056 ( 2.472 0.271 -4.108) 4.802 7.572 ( 2.032 -0.903 -3.240) 3.930 7.661 ( -3.255 0.822 -3.481) 4.836 10.447 ( -0.506 0.793 1.861) 2.085 10.585 ( 0.921 -0.608 -2.568) 2.795 11.529 ( -1.980 -0.479 3.222) 3.812 11.738 ( 1.819 1.395 -4.421) 4.980 14.138 ( -0.471 0.154 0.355) 0.609 14.183 ( 0.710 0.145 0.073) 0.729 14.301 ( -0.196 -0.229 -0.229) 0.379 14.348 ( 1.495 -0.931 1.331) 2.207 15.004 ( -0.904 -2.122 1.870) 2.969 15.241 ( -0.728 1.674 -2.007) 2.713 23.415 ( -0.068 0.076 0.190) 0.215 23.427 ( 0.080 -0.033 -0.209) 0.226 25.250 ( -0.448 1.156 -0.217) 1.258 25.285 ( 0.881 -2.533 -1.882) 3.276 25.477 ( -1.022 0.088 1.963) 2.214 25.687 ( 3.046 -0.329 1.593) 3.453 26.900 ( -4.388 2.590 3.145) 5.988 27.149 ( 1.104 -0.271 -4.659) 4.796 ======================= Grid point 43 (18/47) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -5.955 1.383 2.280) 6.525 0.654 ( -7.935 3.787 -0.591) 8.812 0.867 ( -2.341 1.137 2.028) 3.299 0.947 ( -6.870 0.495 0.230) 6.892 1.075 ( 0.332 2.831 -4.418) 5.257 1.191 ( -1.015 -4.107 0.816) 4.308 1.243 ( -1.671 2.379 1.401) 3.227 1.358 ( -4.691 2.297 0.415) 5.240 1.384 ( -4.246 6.124 7.369) 10.480 1.428 ( -2.120 0.167 -0.686) 2.235 1.475 ( -0.384 0.807 -7.350) 7.404 1.536 ( 1.220 -0.744 1.511) 2.080 1.570 ( 4.278 0.751 -1.568) 4.618 1.607 ( 3.257 -0.794 -2.710) 4.311 1.660 ( -4.513 1.229 -0.107) 4.678 1.672 ( -0.220 1.046 0.635) 1.244 1.742 ( 2.395 -1.031 -1.951) 3.257 1.781 ( -0.493 -0.562 2.023) 2.156 1.840 ( -0.969 2.866 -0.593) 3.083 1.907 ( 2.533 -0.820 0.510) 2.711 1.926 ( 0.189 -1.713 -1.088) 2.038 1.965 ( 1.944 -4.734 0.405) 5.133 2.025 ( 2.963 0.560 3.917) 4.943 2.043 ( 0.078 0.384 6.941) 6.952 2.093 ( -2.120 -3.486 1.981) 4.536 2.151 ( 0.475 -3.673 -1.154) 3.879 2.211 ( -0.541 -3.716 -0.262) 3.765 2.241 ( -1.158 -2.531 0.855) 2.912 2.309 ( 1.025 -1.498 0.355) 1.849 2.370 ( -0.110 2.978 -2.849) 4.123 2.400 ( 0.691 -1.683 -0.185) 1.829 2.432 ( -4.175 -0.455 0.362) 4.215 2.451 ( 3.850 0.545 -0.261) 3.897 2.488 ( -0.246 2.303 -3.224) 3.970 2.516 ( 2.641 4.047 4.480) 6.589 2.582 ( 3.425 -0.565 -4.291) 5.519 2.618 ( -0.596 3.353 -0.266) 3.416 2.669 ( 0.652 2.180 -2.954) 3.728 2.711 ( -1.662 2.239 -0.903) 2.931 2.784 ( 0.455 2.849 1.268) 3.151 2.834 ( 1.215 -3.124 -2.303) 4.067 2.892 ( 1.315 0.937 2.002) 2.572 2.960 ( -1.190 -1.785 1.469) 2.600 2.980 ( -0.796 0.058 -1.865) 2.029 2.984 ( 3.345 -2.564 0.022) 4.215 3.036 ( -0.368 -2.766 -1.457) 3.148 3.112 ( 0.985 -1.126 -2.089) 2.570 3.196 ( 1.040 -0.784 -1.049) 1.673 3.216 ( 0.966 2.354 -1.016) 2.740 3.246 ( 1.246 2.010 -0.092) 2.367 3.285 ( -0.093 0.263 -1.099) 1.134 3.318 ( -1.047 0.107 0.879) 1.371 3.360 ( -1.743 0.699 0.603) 1.972 3.385 ( 0.393 2.202 1.113) 2.499 3.405 ( 1.629 -0.118 -0.428) 1.689 3.522 ( 1.461 -0.519 -1.607) 2.233 3.778 ( 1.683 1.537 0.891) 2.447 3.810 ( -0.668 -0.591 3.365) 3.481 3.899 ( -0.235 -1.147 -1.230) 1.698 3.971 ( -2.185 -0.226 -1.512) 2.667 4.087 ( -0.934 0.260 1.560) 1.837 4.097 ( -0.273 -0.827 2.794) 2.927 4.287 ( 0.142 -1.615 -5.353) 5.593 4.370 ( -3.280 -0.492 -1.584) 3.676 4.526 ( 2.064 0.428 -2.974) 3.645 4.546 ( 1.539 0.503 -1.953) 2.537 4.633 ( -2.173 1.799 3.564) 4.545 4.773 ( -2.422 -5.384 3.790) 7.016 5.579 ( 1.100 1.898 0.927) 2.382 5.630 ( -0.528 2.529 -1.207) 2.852 6.292 ( -0.189 -2.980 4.847) 5.693 6.432 ( 0.032 -2.022 10.324) 10.520 6.524 ( -3.415 -3.576 -4.167) 6.467 6.631 ( 1.853 -0.962 -1.434) 2.533 6.715 ( -1.908 1.125 8.576) 8.858 7.084 ( 5.972 4.308 -2.849) 7.895 7.536 ( -4.225 -0.205 -9.396) 10.304 7.668 ( 3.035 -2.133 0.910) 3.819 10.434 ( -0.648 1.072 1.829) 2.217 10.596 ( 0.927 -0.444 -2.533) 2.733 11.505 ( -2.896 -0.347 3.128) 4.277 11.722 ( 0.839 1.754 -3.857) 4.320 14.134 ( -0.056 0.079 0.336) 0.349 14.191 ( 0.514 0.552 0.022) 0.754 14.283 ( -1.101 0.492 -0.452) 1.288 14.389 ( 1.363 -0.989 0.881) 1.901 15.028 ( -0.576 -2.808 1.750) 3.358 15.195 ( -1.053 2.520 -1.989) 3.379 23.414 ( 0.005 0.070 0.169) 0.183 23.428 ( 0.142 0.016 -0.183) 0.232 25.221 ( -1.302 0.633 -0.620) 1.575 25.317 ( -0.884 -4.562 -1.622) 4.922 25.466 ( -1.185 -0.071 2.103) 2.415 25.733 ( 3.699 3.644 -1.350) 5.365 26.837 ( -2.195 1.056 5.725) 6.222 27.186 ( 3.454 -1.993 -3.379) 5.226 ======================= Grid point 44 (19/47) ======================= q-point: (-0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -11.896 -0.791 11.161) 16.331 0.474 ( -9.458 3.219 13.921) 17.135 0.823 ( -2.730 0.855 4.283) 5.150 0.897 ( -3.207 1.929 5.351) 6.530 0.945 ( -9.243 8.633 10.982) 16.750 1.047 ( -0.586 3.794 -4.955) 6.268 1.239 ( -0.833 -4.471 -2.305) 5.099 1.309 ( 0.179 0.855 -4.730) 4.810 1.338 ( -0.619 0.734 -3.612) 3.738 1.396 ( 0.048 0.500 -5.105) 5.130 1.417 ( -2.420 0.412 2.067) 3.209 1.483 ( -2.658 5.070 0.474) 5.745 1.614 ( 1.666 0.890 -3.243) 3.753 1.640 ( 2.043 0.482 -3.240) 3.861 1.659 ( 0.990 -2.156 -0.814) 2.508 1.696 ( 2.278 0.486 -0.126) 2.333 1.750 ( 0.328 1.853 0.414) 1.927 1.784 ( -0.422 -0.607 -1.745) 1.895 1.811 ( -0.260 -1.546 -0.527) 1.653 1.899 ( -0.479 2.362 1.259) 2.719 2.014 ( 4.055 -2.351 -1.131) 4.822 2.029 ( -0.845 -1.823 5.742) 6.083 2.055 ( -0.860 -0.054 2.282) 2.439 2.085 ( 1.306 -3.131 -3.000) 4.529 2.189 ( 0.397 -5.819 3.597) 6.853 2.212 ( -0.895 -3.270 -0.464) 3.422 2.223 ( 1.170 -2.440 -0.561) 2.764 2.270 ( 0.223 -1.685 2.969) 3.421 2.304 ( -2.250 1.115 1.449) 2.899 2.341 ( 0.942 -0.243 -0.377) 1.043 2.371 ( -0.639 3.268 1.889) 3.828 2.403 ( -0.030 1.501 -1.976) 2.482 2.429 ( -0.895 2.670 -2.681) 3.888 2.517 ( 1.730 -0.965 -2.711) 3.358 2.544 ( 2.523 1.080 -7.726) 8.199 2.555 ( 3.318 3.211 3.807) 5.984 2.606 ( 2.029 3.310 -0.763) 3.957 2.643 ( -1.193 -1.350 -0.066) 1.803 2.686 ( -0.687 0.455 0.441) 0.935 2.754 ( 0.561 3.739 2.708) 4.651 2.856 ( -0.868 -1.920 -0.385) 2.142 2.884 ( -1.651 0.597 0.221) 1.770 2.916 ( -0.568 0.255 1.137) 1.297 2.996 ( 0.125 0.063 0.209) 0.251 3.042 ( -1.176 -0.668 1.094) 1.740 3.092 ( 1.343 -1.420 -4.213) 4.645 3.128 ( 2.950 -0.249 0.309) 2.977 3.170 ( -0.832 1.129 -2.833) 3.161 3.196 ( 1.518 3.025 -0.519) 3.424 3.270 ( -0.595 0.555 -1.768) 1.946 3.275 ( 2.335 0.740 -0.408) 2.483 3.303 ( -0.085 -0.259 -0.200) 0.338 3.344 ( -1.835 -1.404 1.958) 3.028 3.384 ( 0.565 1.090 2.033) 2.375 3.449 ( 1.000 -1.957 -0.181) 2.205 3.531 ( 1.724 -0.139 -6.090) 6.331 3.785 ( 1.341 0.860 -0.042) 1.593 3.833 ( -1.127 0.552 4.366) 4.543 3.862 ( -1.601 0.262 -0.450) 1.684 3.973 ( 0.583 -2.715 -2.213) 3.551 4.043 ( -1.096 2.852 1.001) 3.215 4.156 ( 1.599 -2.703 3.089) 4.405 4.266 ( -4.300 -1.555 1.138) 4.712 4.314 ( 0.967 1.379 -6.089) 6.317 4.523 ( -0.704 0.300 1.215) 1.435 4.564 ( 1.729 0.422 -1.997) 2.675 4.614 ( 0.627 0.485 2.217) 2.354 4.841 ( -3.467 -11.655 1.732) 12.282 5.568 ( 0.986 7.524 -0.119) 7.590 5.580 ( -0.106 1.226 -0.964) 1.563 6.282 ( -2.130 -0.298 -1.459) 2.599 6.403 ( -9.900 -1.317 -9.271) 13.626 6.621 ( -0.633 -11.712 8.721) 14.616 6.697 ( 2.520 -5.174 2.939) 6.462 6.736 ( 1.315 -3.336 10.505) 11.100 7.145 ( 11.390 13.996 -7.252) 19.448 7.399 ( -1.838 0.337 1.421) 2.347 7.747 ( 1.543 -2.125 1.786) 3.176 10.424 ( -0.591 0.432 2.386) 2.495 10.601 ( 0.662 -0.147 -2.845) 2.925 11.474 ( -2.136 0.090 3.153) 3.809 11.704 ( 0.635 0.870 -3.158) 3.337 14.136 ( 0.415 0.596 0.352) 0.807 14.185 ( -0.112 0.923 -0.290) 0.974 14.261 ( -0.485 0.030 -0.883) 1.008 14.401 ( -3.320 -1.670 -4.459) 5.805 15.065 ( 1.807 -2.227 2.501) 3.806 15.134 ( -1.280 3.341 1.206) 3.776 23.415 ( 0.052 0.023 0.191) 0.200 23.429 ( 0.103 0.032 -0.179) 0.209 25.194 ( -0.720 0.176 -0.660) 0.992 25.331 ( -4.476 -6.940 -3.246) 8.874 25.458 ( -1.803 -1.097 2.006) 2.912 25.663 ( -1.239 11.446 -9.148) 14.705 26.934 ( 9.763 -3.762 16.908) 19.883 27.261 ( 3.398 -1.997 -1.501) 4.218 ======================= Grid point 46 (20/47) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 6.281 0.000 6.791) 9.250 0.689 ( 4.506 0.000 9.527) 10.539 0.910 ( 0.542 0.000 0.054) 0.545 0.975 ( 2.136 0.000 -1.424) 2.567 1.116 ( -4.123 -0.000 -4.206) 5.889 1.122 ( 9.219 0.000 -3.468) 9.850 1.281 ( -0.375 -0.000 -3.405) 3.426 1.302 ( 0.434 0.000 -2.094) 2.138 1.329 ( 7.161 0.000 11.948) 13.930 1.411 ( 6.144 0.000 -5.164) 8.025 1.453 ( -1.875 -0.000 2.869) 3.427 1.530 ( -2.089 -0.000 -0.719) 2.210 1.545 ( 4.748 0.000 1.375) 4.944 1.559 ( -2.025 -0.000 -2.064) 2.892 1.608 ( -0.208 -0.000 1.305) 1.321 1.704 ( -0.169 -0.000 -0.265) 0.315 1.730 ( 0.948 0.000 -3.782) 3.899 1.800 ( 0.207 0.000 2.117) 2.127 1.863 ( 0.815 0.000 -0.292) 0.866 1.935 ( -3.794 -0.000 0.805) 3.878 1.963 ( -4.039 -0.000 1.548) 4.325 2.026 ( 0.689 0.000 1.237) 1.416 2.046 ( -1.014 -0.000 -0.621) 1.190 2.056 ( 0.564 0.000 -1.178) 1.306 2.133 ( -1.428 -0.000 -4.528) 4.748 2.148 ( -1.665 -0.000 1.599) 2.308 2.203 ( -1.324 -0.000 2.075) 2.462 2.250 ( -0.749 -0.000 -3.405) 3.486 2.277 ( -6.097 -0.000 5.424) 8.160 2.320 ( -1.004 -0.000 0.927) 1.366 2.325 ( 0.881 0.000 -6.027) 6.091 2.344 ( -0.513 -0.000 -0.624) 0.807 2.434 ( 4.618 0.000 -1.560) 4.874 2.547 ( 1.918 0.000 1.610) 2.504 2.577 ( 1.095 0.000 4.072) 4.217 2.595 ( 1.143 0.000 -0.041) 1.144 2.628 ( -0.384 -0.000 -1.806) 1.846 2.661 ( -3.285 -0.000 1.739) 3.717 2.760 ( 1.997 0.000 2.142) 2.929 2.819 ( -3.135 -0.000 -7.860) 8.462 2.825 ( -1.500 -0.000 2.022) 2.518 2.887 ( 0.540 0.000 5.021) 5.049 2.918 ( 3.843 0.000 -2.825) 4.770 2.977 ( 0.013 0.000 -3.030) 3.030 3.025 ( -4.919 -0.000 -0.471) 4.942 3.042 ( -4.149 -0.000 0.312) 4.161 3.138 ( 0.558 0.000 0.134) 0.574 3.143 ( 0.140 0.000 -0.658) 0.673 3.145 ( 1.908 0.000 -1.439) 2.390 3.212 ( -1.217 -0.000 -2.518) 2.796 3.268 ( -0.998 -0.000 -2.474) 2.667 3.286 ( 1.271 0.000 -1.284) 1.807 3.351 ( -1.579 -0.000 0.928) 1.832 3.408 ( 1.383 0.000 3.432) 3.701 3.547 ( 0.642 0.000 -2.571) 2.650 3.552 ( 0.189 0.000 2.283) 2.291 3.721 ( -0.640 -0.000 2.837) 2.908 3.836 ( -0.027 -0.000 0.374) 0.375 3.884 ( 1.333 0.000 -5.412) 5.574 3.948 ( 1.745 0.000 -2.102) 2.732 4.092 ( 0.060 0.000 5.329) 5.330 4.171 ( 0.016 0.000 0.222) 0.223 4.238 ( 0.106 0.000 -2.125) 2.128 4.367 ( 0.142 0.000 -0.453) 0.475 4.411 ( 3.420 0.000 -4.320) 5.509 4.547 ( 1.829 0.000 -0.130) 1.833 4.700 ( 0.594 0.000 1.529) 1.641 4.786 ( -1.543 -0.000 5.382) 5.598 5.542 ( 2.190 0.000 1.359) 2.577 5.607 ( 2.218 0.000 -1.028) 2.445 6.128 ( 0.290 0.000 7.157) 7.163 6.325 ( 3.311 0.000 1.979) 3.857 6.642 ( -1.634 -0.000 3.220) 3.611 6.748 ( -3.319 -0.000 1.437) 3.617 6.750 ( -3.231 -0.000 3.272) 4.598 6.985 ( 3.583 0.000 -4.222) 5.537 7.585 ( -2.267 -0.000 -4.418) 4.966 7.813 ( -8.397 -0.000 -2.744) 8.834 10.453 ( 0.273 0.000 2.932) 2.945 10.576 ( 0.468 0.000 -3.318) 3.350 11.527 ( -0.359 -0.000 3.478) 3.497 11.735 ( 3.809 0.000 -4.629) 5.994 14.159 ( 0.138 0.000 -0.936) 0.946 14.172 ( 1.398 0.000 0.870) 1.646 14.220 ( 2.342 0.000 0.524) 2.400 14.314 ( 0.828 0.000 1.665) 1.859 14.987 ( -2.309 -0.000 0.740) 2.425 15.301 ( -1.379 -0.000 -2.605) 2.947 23.417 ( -0.105 -0.000 0.251) 0.272 23.426 ( 0.012 0.000 -0.253) 0.253 25.247 ( 2.637 0.000 -4.393) 5.124 25.263 ( 0.927 0.000 1.990) 2.195 25.500 ( 0.629 0.000 2.964) 3.030 25.552 ( 2.826 0.000 -0.166) 2.831 27.076 ( -9.287 -0.000 4.327) 10.246 27.211 ( -3.355 -0.000 -4.177) 5.358 ======================= Grid point 47 (21/47) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -4.454 -0.895 -2.441) 5.157 0.791 ( 2.873 -2.639 3.443) 5.203 0.917 ( -3.201 1.063 -4.227) 5.408 1.011 ( 5.280 -2.863 6.756) 9.040 1.123 ( 5.444 4.508 -3.631) 7.946 1.209 ( -1.656 -1.738 1.455) 2.807 1.210 ( -2.387 7.250 -4.200) 8.712 1.310 ( 5.606 0.911 -1.486) 5.871 1.414 ( 1.857 3.111 -1.528) 3.932 1.459 ( 0.232 0.357 3.140) 3.169 1.483 ( 0.607 -2.642 3.396) 4.346 1.496 ( 5.944 -2.737 -6.665) 9.341 1.581 ( 0.147 -5.647 1.455) 5.834 1.624 ( -0.189 -0.534 4.622) 4.656 1.659 ( 0.687 -0.033 -0.506) 0.854 1.682 ( -1.158 0.991 -1.087) 1.872 1.740 ( 1.338 -2.374 -1.008) 2.906 1.779 ( -2.840 2.379 0.147) 3.708 1.822 ( -2.354 -0.081 -1.152) 2.622 1.886 ( -4.624 -3.386 -1.005) 5.818 1.905 ( -5.625 -2.025 1.030) 6.067 2.008 ( -2.189 1.006 4.006) 4.675 2.025 ( -1.550 1.849 0.777) 2.534 2.053 ( 1.275 0.867 -2.990) 3.364 2.107 ( -1.866 0.520 2.721) 3.340 2.113 ( -2.932 0.127 0.601) 2.996 2.129 ( -2.687 -0.018 2.327) 3.555 2.228 ( 0.962 -4.094 -4.267) 5.991 2.240 ( -2.789 0.697 5.178) 5.922 2.299 ( 2.423 1.218 -1.680) 3.190 2.366 ( 0.816 -3.085 -0.793) 3.288 2.456 ( 9.902 3.117 2.695) 10.725 2.502 ( 2.443 0.188 -1.542) 2.895 2.531 ( -2.632 3.902 1.052) 4.823 2.576 ( 0.426 3.222 0.793) 3.345 2.636 ( 6.236 -0.917 -2.192) 6.674 2.648 ( 1.099 -1.423 0.291) 1.822 2.663 ( -0.797 -1.436 -3.129) 3.534 2.725 ( 0.757 0.945 -4.188) 4.360 2.797 ( 0.782 -1.045 0.692) 1.477 2.827 ( -0.574 0.487 1.442) 1.626 2.840 ( -5.404 4.229 3.430) 7.671 2.924 ( 1.370 3.688 -0.224) 3.940 2.953 ( 1.062 -0.776 -0.370) 1.367 3.002 ( -0.674 -2.275 -0.206) 2.381 3.009 ( -1.477 -1.922 -0.243) 2.436 3.099 ( -0.934 1.485 -2.459) 3.021 3.161 ( -0.933 -0.925 -0.404) 1.375 3.178 ( 0.355 -1.021 -0.449) 1.170 3.191 ( -0.877 -4.992 -1.833) 5.390 3.271 ( -0.219 -2.976 -2.382) 3.818 3.312 ( 1.569 0.757 -0.559) 1.830 3.364 ( 2.673 -0.003 0.619) 2.744 3.428 ( -0.377 0.269 1.335) 1.413 3.529 ( -1.413 4.002 2.638) 4.998 3.535 ( 0.973 2.807 -0.412) 2.999 3.742 ( -0.181 -1.730 3.926) 4.294 3.826 ( -0.445 0.300 0.251) 0.592 3.884 ( 0.601 -0.489 -4.893) 4.954 3.969 ( 0.621 -0.808 -0.021) 1.019 4.083 ( -2.426 1.085 1.804) 3.212 4.160 ( -1.251 0.938 2.395) 2.860 4.243 ( 1.591 -1.231 -5.458) 5.817 4.363 ( -0.962 -1.290 -1.106) 1.952 4.464 ( 4.910 -0.456 -5.874) 7.669 4.571 ( 1.107 0.654 0.007) 1.286 4.698 ( -1.794 0.305 1.907) 2.636 4.752 ( -3.827 0.207 4.236) 5.713 5.590 ( 2.932 0.744 0.997) 3.185 5.646 ( 2.081 -0.421 -1.037) 2.363 6.165 ( -0.644 -1.082 7.842) 7.942 6.388 ( 1.870 -0.112 4.269) 4.662 6.596 ( -2.667 1.718 -2.608) 4.107 6.678 ( -3.139 1.954 0.590) 3.744 6.726 ( -2.726 -0.738 6.577) 7.157 7.043 ( 4.393 -0.944 -4.666) 6.478 7.560 ( 1.110 -0.127 -3.104) 3.299 7.657 ( -7.802 -0.704 -2.506) 8.225 10.469 ( 0.590 0.816 2.326) 2.535 10.574 ( 0.949 -0.289 -3.035) 3.193 11.521 ( -1.911 -0.167 2.739) 3.344 11.767 ( 2.610 0.881 -4.100) 4.940 14.154 ( 0.050 0.793 -0.113) 0.803 14.194 ( 1.424 0.834 0.347) 1.687 14.275 ( 1.860 -1.774 -0.003) 2.570 14.329 ( -0.029 -0.508 1.549) 1.631 14.971 ( -0.847 -0.762 1.836) 2.161 15.263 ( -1.298 0.399 -2.227) 2.608 23.416 ( -0.076 0.035 0.228) 0.243 23.426 ( 0.144 -0.021 -0.250) 0.289 25.259 ( 0.692 -0.103 -2.543) 2.638 25.268 ( -0.932 0.171 0.528) 1.084 25.504 ( 0.333 2.111 2.655) 3.408 25.636 ( 3.662 -3.145 0.734) 4.882 26.949 ( -6.383 1.446 3.724) 7.530 27.146 ( -1.054 -0.059 -5.179) 5.285 ======================= Grid point 48 (22/47) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -3.374 -0.531 -1.450) 3.711 0.797 ( -1.114 6.225 -0.611) 6.353 0.897 ( -2.922 -1.448 1.459) 3.572 0.995 ( -1.604 9.899 -3.669) 10.678 1.057 ( -2.280 -1.561 0.906) 2.908 1.179 ( 1.066 1.126 -1.966) 2.504 1.253 ( 1.416 -0.706 -0.724) 1.740 1.345 ( 2.091 -0.660 3.728) 4.325 1.430 ( 0.632 1.074 -3.022) 3.269 1.489 ( 1.312 0.329 4.263) 4.473 1.497 ( 1.016 1.262 -2.844) 3.273 1.584 ( 2.835 -0.147 -4.184) 5.056 1.597 ( -2.062 0.037 -2.599) 3.318 1.616 ( -5.799 -1.187 0.082) 5.920 1.667 ( 1.771 -1.288 -0.033) 2.191 1.682 ( 2.034 -2.037 5.508) 6.215 1.710 ( -2.402 6.139 2.659) 7.108 1.763 ( 0.081 -2.536 0.883) 2.686 1.807 ( -2.752 -3.193 1.177) 4.376 1.861 ( -2.425 -3.004 -0.530) 3.897 1.872 ( 2.232 -4.372 -1.123) 5.036 1.960 ( -1.626 3.551 2.095) 4.432 1.994 ( -0.500 -0.590 2.062) 2.203 2.056 ( 1.211 -0.114 -1.328) 1.801 2.063 ( -2.699 0.536 2.240) 3.548 2.116 ( -0.448 -0.340 2.526) 2.588 2.128 ( -0.839 -2.082 2.074) 3.056 2.197 ( -3.326 -1.305 3.242) 4.824 2.285 ( 1.030 -1.911 -1.757) 2.793 2.339 ( 1.397 -1.707 1.651) 2.755 2.410 ( 2.420 -0.426 -0.832) 2.594 2.435 ( -2.582 2.097 -2.082) 3.924 2.506 ( 0.391 0.715 -3.284) 3.384 2.545 ( 0.826 2.933 -0.476) 3.084 2.568 ( 1.577 2.258 0.129) 2.757 2.591 ( 0.162 3.121 -1.032) 3.291 2.683 ( 2.299 -0.058 0.585) 2.373 2.722 ( -0.959 1.877 -1.787) 2.763 2.737 ( 0.658 -0.421 -1.419) 1.620 2.753 ( 1.285 -0.068 -2.745) 3.032 2.854 ( 5.174 0.829 0.914) 5.319 2.903 ( 4.336 -1.741 2.502) 5.300 2.924 ( 2.496 0.524 -1.227) 2.831 2.944 ( -2.437 0.575 3.522) 4.322 3.000 ( 1.053 0.252 -1.460) 1.818 3.024 ( 0.226 1.546 0.367) 1.605 3.076 ( 1.256 -1.352 -1.581) 2.430 3.168 ( 0.908 -1.993 -0.574) 2.264 3.184 ( -0.793 -1.937 -0.539) 2.162 3.234 ( -0.393 -3.892 -3.688) 5.376 3.292 ( -1.017 -4.293 -1.552) 4.677 3.309 ( -0.048 -0.311 -0.049) 0.318 3.389 ( -0.418 1.792 -1.074) 2.131 3.414 ( 1.341 5.537 1.592) 5.915 3.473 ( -1.100 0.845 -0.273) 1.413 3.526 ( 2.039 3.100 0.634) 3.764 3.779 ( 0.189 -1.348 4.185) 4.401 3.815 ( -1.723 -0.346 2.115) 2.750 3.881 ( 1.337 -0.245 -3.510) 3.764 3.975 ( -1.707 0.256 0.057) 1.728 4.030 ( -2.200 -1.266 1.104) 2.768 4.136 ( -1.033 1.354 1.234) 2.103 4.253 ( 0.583 -1.124 -4.793) 4.957 4.350 ( -1.136 -1.357 -3.188) 3.646 4.526 ( 4.262 -0.350 -4.616) 6.293 4.567 ( -0.630 1.079 0.950) 1.569 4.662 ( -2.396 0.614 2.755) 3.703 4.702 ( -4.737 -0.874 3.758) 6.110 5.625 ( 2.360 2.103 -0.139) 3.165 5.676 ( 2.511 1.202 -0.446) 2.820 6.205 ( -1.927 -3.465 7.990) 8.920 6.413 ( -1.848 0.181 4.136) 4.534 6.513 ( -3.146 0.705 -4.214) 5.306 6.616 ( -1.519 -0.352 -2.156) 2.661 6.735 ( -1.120 0.471 9.349) 9.427 7.115 ( 5.974 -0.698 -4.715) 7.642 7.518 ( -5.565 -0.855 -4.290) 7.078 7.613 ( 1.406 -2.578 -0.468) 2.973 10.472 ( 0.497 1.978 1.506) 2.535 10.585 ( 1.202 -0.472 -2.696) 2.989 11.498 ( -2.406 -0.230 2.900) 3.775 11.766 ( 1.231 1.832 -3.904) 4.484 14.147 ( 0.395 0.987 0.588) 1.215 14.208 ( 1.318 0.959 -0.171) 1.639 14.293 ( -0.671 0.249 -0.061) 0.718 14.352 ( 0.319 -2.116 0.186) 2.148 14.986 ( -0.210 -1.191 3.092) 3.321 15.229 ( -0.975 0.713 -1.802) 2.169 23.416 ( -0.016 0.060 0.208) 0.217 23.428 ( 0.218 0.013 -0.239) 0.324 25.236 ( -2.026 0.547 0.500) 2.157 25.256 ( -0.694 -1.127 -2.144) 2.520 25.496 ( 0.172 2.240 2.349) 3.251 25.734 ( 3.617 -2.575 -0.727) 4.499 26.866 ( -3.610 1.252 4.526) 5.924 27.139 ( 1.580 -1.845 -4.363) 4.994 ======================= Grid point 49 (23/47) ======================= q-point: (-0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -0.593 5.455 5.152) 7.527 0.646 ( -2.831 11.706 2.533) 12.307 0.762 ( -7.296 2.088 3.501) 8.358 0.928 ( 0.812 2.428 -0.783) 2.677 1.080 ( 0.145 0.687 -6.113) 6.154 1.124 ( -0.865 -3.024 -0.687) 3.220 1.281 ( -4.579 6.873 2.607) 8.660 1.328 ( 2.729 1.640 -2.398) 3.986 1.422 ( -3.624 0.532 -0.593) 3.711 1.443 ( 2.292 2.404 -4.685) 5.743 1.458 ( -5.028 11.209 9.813) 15.723 1.533 ( -3.190 -2.350 0.333) 3.976 1.568 ( 0.103 -2.737 5.021) 5.719 1.636 ( 3.884 -1.001 -1.835) 4.410 1.664 ( -1.264 -1.678 -2.244) 3.074 1.687 ( 3.817 4.029 -2.477) 6.078 1.740 ( 0.935 -1.011 3.577) 3.833 1.803 ( 0.068 1.088 -1.179) 1.605 1.815 ( -1.644 -2.998 -0.181) 3.424 1.873 ( -0.601 -3.955 0.052) 4.000 1.935 ( 2.816 -1.950 0.466) 3.457 1.990 ( 3.042 -0.800 -1.417) 3.449 2.017 ( -2.660 -1.373 3.201) 4.382 2.049 ( 0.005 -6.193 -0.307) 6.201 2.078 ( 1.075 -0.418 0.693) 1.345 2.119 ( 0.071 -1.519 8.172) 8.312 2.146 ( -1.728 -3.195 0.066) 3.633 2.229 ( 1.440 -3.681 3.911) 5.561 2.294 ( -1.743 -0.900 -0.381) 1.998 2.364 ( 0.125 0.698 -5.964) 6.006 2.390 ( 0.467 -2.565 0.013) 2.608 2.433 ( 0.616 1.611 0.501) 1.796 2.468 ( -1.257 2.261 -0.107) 2.589 2.528 ( 1.078 3.600 -0.915) 3.867 2.568 ( 0.783 -0.868 -0.565) 1.298 2.606 ( 1.349 -0.741 0.646) 1.669 2.649 ( -1.947 2.077 -7.582) 8.099 2.691 ( 1.942 4.050 -2.391) 5.088 2.711 ( 1.663 0.832 -1.282) 2.258 2.806 ( 0.722 -1.724 -1.743) 2.555 2.859 ( -0.337 4.394 3.072) 5.372 2.883 ( -2.100 1.244 -0.298) 2.459 2.953 ( 0.440 1.354 -0.120) 1.429 2.990 ( 1.291 -0.015 -0.099) 1.295 3.010 ( 0.413 -1.371 2.344) 2.747 3.063 ( 4.889 0.001 -0.754) 4.947 3.121 ( 1.331 -1.783 -1.644) 2.766 3.178 ( -0.729 -0.663 0.238) 1.014 3.240 ( 0.431 -1.227 -1.475) 1.967 3.254 ( 0.574 -0.928 -1.257) 1.665 3.281 ( 1.816 -1.362 -0.304) 2.291 3.312 ( -2.544 1.513 1.694) 3.410 3.356 ( 0.836 -1.014 -1.814) 2.240 3.388 ( 0.796 1.136 -0.512) 1.479 3.450 ( 1.478 3.194 -2.471) 4.300 3.526 ( 0.212 1.398 -2.253) 2.660 3.798 ( -1.521 -0.747 2.684) 3.174 3.825 ( 0.834 -0.922 5.544) 5.681 3.883 ( -1.628 0.889 -0.286) 1.877 3.933 ( 1.288 -0.016 -4.114) 4.311 4.060 ( -0.578 -4.323 2.919) 5.248 4.104 ( -1.046 1.603 -0.089) 1.916 4.241 ( -1.474 -0.368 -0.948) 1.791 4.331 ( 0.739 -0.266 -6.176) 6.226 4.535 ( -2.002 0.575 2.685) 3.398 4.578 ( 3.111 0.505 -3.054) 4.388 4.634 ( -2.075 1.117 2.741) 3.615 4.651 ( -5.005 -3.820 4.139) 7.535 5.624 ( 1.161 2.570 -0.793) 2.930 5.701 ( 3.540 3.537 -1.651) 5.270 6.224 ( -5.460 -5.062 2.904) 7.991 6.354 ( -7.102 -0.521 0.768) 7.163 6.465 ( 0.448 -1.276 2.091) 2.490 6.627 ( 0.798 -2.672 -0.712) 2.878 6.754 ( -0.593 1.218 9.464) 9.560 7.236 ( 8.294 -2.273 -8.262) 11.926 7.412 ( -3.336 0.701 0.021) 3.408 7.673 ( 0.875 -3.863 0.123) 3.963 10.458 ( 0.113 2.465 1.226) 2.755 10.596 ( 0.907 -0.257 -2.846) 2.998 11.476 ( -1.715 0.098 3.453) 3.856 11.739 ( 0.469 2.064 -3.977) 4.505 14.153 ( 1.073 0.886 0.990) 1.708 14.216 ( 1.137 1.505 -0.224) 1.899 14.266 ( -1.226 0.479 -0.639) 1.464 14.359 ( -2.330 -1.893 -2.381) 3.832 15.022 ( 1.169 -1.599 4.675) 5.078 15.193 ( -0.929 1.786 -0.620) 2.106 23.416 ( 0.009 0.059 0.210) 0.219 23.430 ( 0.163 0.063 -0.233) 0.291 25.201 ( -1.336 0.354 -0.030) 1.382 25.241 ( -1.992 -1.605 -1.309) 2.873 25.483 ( -0.016 2.220 2.579) 3.403 25.783 ( 1.393 0.291 -6.893) 7.038 26.866 ( 1.003 -1.640 9.954) 10.138 27.191 ( 2.427 -3.696 -2.876) 5.275 ======================= Grid point 50 (24/47) ======================= q-point: (-0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 1.679 12.705 7.884) 15.047 0.556 ( 1.555 10.248 14.443) 17.778 0.777 ( 1.471 -5.954 4.081) 7.366 0.910 ( -0.562 0.780 -1.056) 1.428 1.033 ( 1.751 3.409 -4.431) 5.858 1.112 ( -2.262 14.006 15.565) 21.061 1.192 ( 2.535 -2.886 0.613) 3.890 1.277 ( 1.339 1.296 -10.761) 10.921 1.318 ( -5.125 1.250 0.484) 5.298 1.385 ( -1.196 1.842 0.518) 2.257 1.442 ( 1.772 2.671 1.967) 3.761 1.528 ( 1.808 4.224 -2.581) 5.270 1.632 ( 0.427 -1.701 0.348) 1.788 1.640 ( -1.230 -0.645 -0.131) 1.395 1.649 ( 0.140 0.582 -4.805) 4.842 1.721 ( 2.480 0.329 0.377) 2.530 1.756 ( -1.586 1.043 -2.084) 2.819 1.772 ( -0.420 -2.458 -0.093) 2.496 1.815 ( -0.134 1.495 -0.689) 1.652 1.905 ( 1.313 -0.388 2.604) 2.942 1.988 ( -1.565 -4.147 0.547) 4.466 2.018 ( -0.171 -1.388 1.109) 1.785 2.044 ( 0.490 -1.800 1.026) 2.129 2.073 ( 0.855 -2.121 -2.048) 3.070 2.118 ( -0.529 -1.728 1.058) 2.094 2.139 ( -0.505 -3.206 -0.006) 3.245 2.219 ( -1.198 -3.952 2.321) 4.737 2.262 ( -1.163 -0.101 0.134) 1.175 2.306 ( -0.971 -2.077 0.902) 2.464 2.356 ( 0.816 -0.380 0.824) 1.220 2.369 ( -0.161 0.050 0.027) 0.171 2.418 ( -1.245 2.192 -1.418) 2.893 2.463 ( 2.953 1.390 -1.169) 3.467 2.495 ( -1.268 -0.832 -0.136) 1.523 2.580 ( -2.103 0.074 -2.883) 3.569 2.598 ( 0.484 -2.488 0.513) 2.586 2.624 ( 1.359 2.138 -1.671) 3.035 2.702 ( 2.132 2.151 -0.132) 3.031 2.716 ( 3.468 4.918 1.830) 6.290 2.784 ( -1.360 -0.349 -1.606) 2.133 2.828 ( 0.207 -0.453 -0.603) 0.782 2.885 ( 0.198 1.644 2.338) 2.864 2.942 ( 1.381 1.286 -0.907) 2.094 3.002 ( -0.392 0.985 0.203) 1.079 3.020 ( -0.603 -1.149 0.143) 1.305 3.088 ( -0.063 1.263 -3.758) 3.965 3.128 ( -1.419 -1.943 0.653) 2.493 3.161 ( -0.399 1.273 -0.797) 1.554 3.217 ( -0.502 -1.250 -1.634) 2.117 3.262 ( 1.569 1.799 -1.451) 2.793 3.304 ( 0.622 -1.094 -1.258) 1.779 3.341 ( 1.874 1.288 -2.728) 3.551 3.355 ( 1.702 1.312 2.656) 3.417 3.409 ( -1.368 -2.535 1.253) 3.141 3.431 ( 0.586 4.287 -0.945) 4.429 3.501 ( 1.112 -2.620 -6.184) 6.807 3.797 ( -1.317 -1.151 2.104) 2.736 3.818 ( -2.774 1.469 1.347) 3.415 3.896 ( 2.914 0.054 2.966) 4.158 3.943 ( -0.339 -1.031 -3.296) 3.470 4.060 ( -0.534 2.150 -0.415) 2.253 4.125 ( -0.524 -5.831 2.308) 6.293 4.210 ( -1.098 0.382 -0.242) 1.188 4.332 ( 2.548 0.586 -5.121) 5.749 4.515 ( -1.311 -0.043 2.544) 2.862 4.545 ( -7.271 -0.623 3.294) 8.006 4.635 ( 1.033 -1.596 0.995) 2.146 4.664 ( 1.310 -1.208 2.546) 3.108 5.609 ( 1.009 3.016 -0.398) 3.205 5.657 ( -1.670 6.885 -5.215) 8.797 6.133 ( -8.252 -1.012 3.712) 9.105 6.261 ( -0.985 0.605 -2.010) 2.318 6.567 ( 1.155 -6.979 5.755) 9.119 6.672 ( 0.039 -3.938 1.897) 4.372 6.774 ( -0.525 0.405 7.300) 7.330 7.162 ( -4.654 5.285 -10.902) 12.978 7.627 ( 13.791 -9.854 4.226) 17.469 7.711 ( -0.569 -3.842 -0.612) 3.932 10.438 ( -0.349 1.659 1.974) 2.602 10.595 ( 0.458 -0.069 -3.191) 3.224 11.474 ( -0.043 0.293 3.859) 3.870 11.703 ( 0.215 1.645 -4.471) 4.769 14.170 ( 1.194 0.940 1.272) 1.982 14.198 ( -0.481 1.981 -0.534) 2.108 14.256 ( -1.206 0.340 -1.062) 1.643 14.272 ( -3.538 1.934 -3.072) 5.069 15.091 ( -1.695 -1.296 4.188) 4.700 15.191 ( 5.341 -0.868 0.735) 5.461 23.417 ( -0.017 0.011 0.236) 0.237 23.430 ( 0.028 0.085 -0.231) 0.248 25.189 ( 0.296 -0.127 -0.025) 0.323 25.214 ( -1.071 0.061 -0.935) 1.423 25.472 ( -0.141 1.962 3.114) 3.683 25.683 ( -2.585 6.933 -9.769) 12.255 27.055 ( 4.108 -11.862 11.589) 17.084 27.257 ( 0.714 -4.019 -1.628) 4.394 ======================= Grid point 53 (25/47) ======================= q-point: ( 0.33 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -4.903 -0.000 -0.323) 4.913 0.848 ( 2.965 0.000 1.947) 3.547 0.881 ( 2.274 0.000 -3.576) 4.238 1.031 ( -3.094 -0.000 5.004) 5.883 1.198 ( 0.774 0.000 -0.794) 1.109 1.210 ( -0.157 -0.000 1.586) 1.594 1.270 ( 1.179 0.000 -1.025) 1.563 1.356 ( -0.816 -0.000 -3.082) 3.189 1.387 ( 2.189 0.000 -0.472) 2.240 1.486 ( -0.826 -0.000 0.986) 1.286 1.517 ( 3.670 0.000 -1.163) 3.850 1.550 ( 3.004 0.000 -3.547) 4.648 1.555 ( -5.957 -0.000 -2.967) 6.655 1.607 ( 1.143 0.000 0.339) 1.192 1.612 ( -3.431 -0.000 -1.183) 3.629 1.703 ( 2.950 0.000 -1.000) 3.115 1.706 ( -0.075 -0.000 2.205) 2.206 1.783 ( -1.259 -0.000 1.661) 2.084 1.784 ( 0.163 0.000 3.723) 3.726 1.820 ( -0.657 -0.000 0.459) 0.801 1.829 ( -0.473 -0.000 1.736) 1.800 1.997 ( -1.149 -0.000 2.626) 2.866 2.031 ( -5.357 -0.000 3.673) 6.495 2.037 ( 0.047 0.000 1.715) 1.716 2.062 ( 0.183 0.000 -2.216) 2.224 2.091 ( -0.168 -0.000 -1.254) 1.266 2.115 ( -1.223 -0.000 -3.456) 3.666 2.173 ( -1.466 -0.000 4.198) 4.446 2.278 ( -0.368 -0.000 7.448) 7.458 2.343 ( 2.966 0.000 -2.308) 3.758 2.380 ( 1.937 0.000 -0.899) 2.135 2.471 ( -4.243 -0.000 0.799) 4.318 2.491 ( -1.258 -0.000 -5.747) 5.883 2.592 ( -1.314 -0.000 -2.595) 2.909 2.618 ( 1.951 0.000 -1.220) 2.301 2.644 ( 1.543 0.000 -1.822) 2.387 2.673 ( 0.467 0.000 -2.138) 2.189 2.708 ( 8.693 0.000 2.833) 9.143 2.758 ( -3.571 -0.000 -0.598) 3.620 2.781 ( -5.000 -0.000 0.217) 5.005 2.854 ( 8.654 0.000 -4.113) 9.582 2.859 ( -0.016 -0.000 5.501) 5.501 2.914 ( 1.723 0.000 6.426) 6.653 2.980 ( 0.554 0.000 -5.436) 5.464 2.983 ( 1.790 0.000 2.702) 3.242 3.058 ( 4.430 0.000 1.896) 4.819 3.105 ( 0.351 0.000 2.153) 2.181 3.116 ( -1.502 -0.000 -2.652) 3.048 3.157 ( 2.077 0.000 -3.016) 3.662 3.162 ( -0.273 -0.000 -1.631) 1.653 3.212 ( -2.718 -0.000 -2.901) 3.975 3.320 ( -0.843 -0.000 -0.873) 1.214 3.421 ( -0.506 -0.000 -0.825) 0.967 3.444 ( 3.741 0.000 -1.758) 4.134 3.524 ( -2.493 -0.000 3.306) 4.140 3.570 ( 1.402 0.000 0.620) 1.533 3.751 ( 1.014 0.000 2.315) 2.527 3.795 ( -3.516 -0.000 3.819) 5.191 3.886 ( 2.366 0.000 -6.465) 6.884 3.965 ( -0.807 -0.000 2.122) 2.270 4.040 ( -3.843 -0.000 1.114) 4.001 4.150 ( -1.063 -0.000 0.643) 1.242 4.240 ( 2.080 0.000 -7.043) 7.344 4.329 ( -1.308 -0.000 -1.472) 1.970 4.521 ( 4.694 0.000 -5.281) 7.066 4.580 ( -1.261 -0.000 1.994) 2.359 4.668 ( -2.947 -0.000 2.427) 3.818 4.698 ( -3.923 -0.000 3.869) 5.510 5.656 ( 3.327 0.000 0.513) 3.366 5.684 ( 2.641 0.000 -0.995) 2.823 6.165 ( -2.654 -0.000 7.151) 7.628 6.417 ( -1.364 -0.000 4.359) 4.568 6.524 ( -3.747 -0.000 -5.414) 6.584 6.613 ( -3.629 -0.000 -1.810) 4.055 6.738 ( -0.468 -0.000 9.068) 9.080 7.098 ( 5.054 0.000 -5.798) 7.692 7.511 ( -6.667 -0.000 -0.862) 6.723 7.577 ( 1.791 0.000 -1.734) 2.492 10.499 ( 0.984 0.000 1.591) 1.871 10.578 ( 1.312 0.000 -2.933) 3.213 11.495 ( -2.205 -0.000 2.802) 3.565 11.788 ( 1.379 0.000 -4.000) 4.231 14.162 ( 0.315 0.000 0.456) 0.554 14.224 ( 1.256 0.000 -0.305) 1.292 14.295 ( 1.246 0.000 -0.106) 1.251 14.321 ( -0.971 -0.000 0.690) 1.191 14.973 ( -0.125 -0.000 3.727) 3.729 15.235 ( -0.819 -0.000 -2.272) 2.415 23.417 ( -0.027 -0.000 0.229) 0.231 23.428 ( 0.260 0.000 -0.269) 0.374 25.242 ( -2.290 -0.000 1.288) 2.627 25.247 ( -0.471 -0.000 -2.876) 2.915 25.535 ( -0.003 -0.000 3.188) 3.188 25.685 ( 4.019 0.000 -1.122) 4.173 26.881 ( -4.265 -0.000 4.233) 6.009 27.117 ( 0.656 0.000 -4.786) 4.831 ======================= Grid point 55 (26/47) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -1.819 -2.300 5.224) 5.990 0.861 ( 1.509 4.815 -0.063) 5.046 0.922 ( 1.410 6.011 2.416) 6.630 1.019 ( 0.838 -1.484 -1.858) 2.521 1.103 ( -0.753 11.202 0.328) 11.232 1.163 ( -2.735 3.730 -1.181) 4.774 1.266 ( -0.621 -5.346 1.783) 5.670 1.365 ( -2.230 -0.261 0.652) 2.338 1.409 ( 0.253 -1.105 -2.867) 3.083 1.440 ( -3.511 0.083 -3.101) 4.685 1.495 ( -0.308 0.870 -5.403) 5.481 1.533 ( 0.401 -4.855 4.803) 6.841 1.560 ( 2.652 -0.357 0.505) 2.723 1.602 ( -0.212 -2.632 -2.232) 3.458 1.684 ( 1.689 -5.400 0.665) 5.697 1.720 ( -0.533 3.852 3.775) 5.420 1.764 ( 2.999 -0.969 -1.025) 3.314 1.777 ( 0.065 4.720 3.945) 6.152 1.805 ( -1.264 -1.133 1.035) 1.988 1.820 ( 1.246 3.022 0.849) 3.377 1.875 ( 3.224 -3.206 3.321) 5.630 1.973 ( -1.334 0.452 2.030) 2.471 1.995 ( -0.194 0.506 0.349) 0.645 2.037 ( 0.217 -0.657 -0.536) 0.876 2.058 ( -0.567 -0.310 0.139) 0.661 2.078 ( -2.540 -1.119 1.097) 2.985 2.113 ( 1.266 -2.391 -0.514) 2.753 2.168 ( -1.801 -0.469 6.004) 6.285 2.283 ( -2.258 1.665 0.653) 2.881 2.330 ( -1.303 -1.722 2.551) 3.342 2.379 ( 0.079 0.006 -5.941) 5.941 2.441 ( -1.207 -1.935 -2.279) 3.224 2.524 ( 4.070 -0.747 0.788) 4.212 2.562 ( -4.109 3.000 0.075) 5.088 2.574 ( 0.749 1.788 -0.162) 1.946 2.612 ( -0.586 2.501 -2.788) 3.791 2.678 ( 0.409 0.547 -2.094) 2.202 2.711 ( -0.214 -0.461 -3.160) 3.201 2.730 ( 0.292 -1.476 -1.904) 2.427 2.793 ( 1.302 0.218 -1.423) 1.941 2.898 ( -0.311 -2.559 4.997) 5.623 2.911 ( -2.579 0.764 -1.701) 3.183 2.956 ( 4.157 0.359 -2.188) 4.712 2.999 ( 2.188 2.290 2.690) 4.155 3.057 ( 1.530 1.584 0.231) 2.214 3.061 ( 0.436 0.058 2.008) 2.055 3.109 ( 0.304 2.533 -0.403) 2.583 3.148 ( 0.856 -0.815 -2.501) 2.766 3.190 ( 2.771 -2.225 0.081) 3.554 3.203 ( 5.561 -2.686 1.458) 6.345 3.224 ( 1.366 -4.312 -1.221) 4.684 3.298 ( -0.594 -0.464 -0.611) 0.971 3.362 ( -5.884 2.130 -1.739) 6.495 3.420 ( -1.240 -0.744 -2.177) 2.613 3.538 ( 3.901 4.057 -2.294) 6.078 3.583 ( 0.320 1.862 0.868) 2.079 3.762 ( -3.202 -1.762 4.298) 5.642 3.799 ( 2.011 -1.081 2.960) 3.738 3.892 ( 0.187 0.314 -2.185) 2.216 3.958 ( -1.125 0.204 0.002) 1.143 3.992 ( -0.922 -0.512 0.942) 1.414 4.130 ( -0.651 0.620 -1.792) 2.005 4.247 ( 1.911 0.522 -4.578) 4.989 4.307 ( -0.213 -1.263 -4.094) 4.289 4.545 ( -3.463 0.348 3.635) 5.033 4.572 ( 2.597 -0.547 -2.272) 3.493 4.630 ( -2.529 0.452 2.954) 3.915 4.660 ( -1.768 0.734 2.757) 3.357 5.684 ( 1.738 2.612 -0.682) 3.211 5.730 ( 2.561 -0.615 -1.314) 2.943 6.140 ( -4.762 -2.049 5.204) 7.345 6.364 ( -5.205 0.587 0.747) 5.291 6.457 ( -1.078 -0.001 -2.774) 2.976 6.579 ( -0.199 -1.339 -1.860) 2.301 6.774 ( -0.463 0.514 10.128) 10.152 7.163 ( 4.331 -2.589 -7.043) 8.664 7.425 ( -2.920 0.416 1.346) 3.242 7.605 ( 0.899 -1.839 -1.390) 2.474 10.509 ( 0.495 1.568 0.650) 1.768 10.590 ( 1.225 -0.232 -2.736) 3.007 11.478 ( -1.356 0.068 3.691) 3.933 11.778 ( 0.458 1.084 -4.491) 4.643 14.170 ( 0.547 0.498 1.267) 1.467 14.239 ( 1.381 0.506 -0.670) 1.616 14.285 ( -1.090 1.258 -0.316) 1.694 14.319 ( -0.961 -1.746 -1.074) 2.264 14.998 ( 0.259 -0.593 5.325) 5.364 15.216 ( -0.148 0.403 -1.729) 1.782 23.417 ( -0.018 0.027 0.234) 0.236 23.431 ( 0.219 0.033 -0.279) 0.356 25.208 ( -1.868 0.218 0.702) 2.008 25.226 ( -0.529 -0.169 -1.981) 2.057 25.535 ( -0.187 1.922 2.946) 3.522 25.746 ( 2.202 -2.096 -3.430) 4.583 26.851 ( -1.695 -0.110 5.979) 6.216 27.127 ( 1.548 -1.724 -3.897) 4.534 ======================= Grid point 56 (27/47) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 1.735 -4.597 7.860) 9.269 0.779 ( 0.804 12.354 5.145) 13.406 0.851 ( 2.437 11.553 1.857) 11.952 0.964 ( -0.883 6.101 -2.956) 6.836 1.064 ( 1.728 0.985 -5.195) 5.563 1.134 ( 3.215 0.848 2.154) 3.961 1.262 ( -4.635 -1.612 -1.446) 5.116 1.303 ( -0.478 2.075 -8.415) 8.680 1.406 ( 2.596 0.540 1.247) 2.930 1.474 ( -0.115 -0.721 0.182) 0.752 1.511 ( 2.273 -4.047 0.961) 4.740 1.557 ( -0.491 0.978 1.978) 2.261 1.590 ( -1.981 8.492 7.329) 11.391 1.629 ( -1.478 1.596 2.283) 3.154 1.648 ( 0.841 -3.328 -0.434) 3.460 1.710 ( -2.684 -2.506 0.463) 3.701 1.756 ( -1.677 1.330 0.571) 2.215 1.775 ( 0.234 -1.795 3.053) 3.549 1.804 ( -0.167 2.989 -1.868) 3.529 1.849 ( 3.013 -2.588 0.972) 4.090 1.955 ( -1.627 -0.907 3.603) 4.056 1.989 ( 3.362 -3.099 -0.989) 4.678 2.006 ( 0.524 -0.367 -1.872) 1.979 2.022 ( 0.415 1.160 1.589) 2.011 2.075 ( -0.210 -2.097 -1.972) 2.886 2.104 ( 0.370 -2.806 5.259) 5.972 2.129 ( -0.469 -1.378 3.153) 3.472 2.206 ( -1.200 -3.968 1.709) 4.484 2.230 ( -2.375 -2.598 -0.246) 3.529 2.347 ( -0.433 -1.046 -2.685) 2.914 2.370 ( 0.052 -0.595 -0.421) 0.731 2.435 ( -2.404 0.499 1.060) 2.674 2.478 ( 2.834 -0.328 -4.730) 5.524 2.531 ( -3.622 0.579 -0.960) 3.792 2.561 ( -0.464 0.293 -0.584) 0.802 2.599 ( 1.404 2.112 -0.170) 2.542 2.666 ( 1.647 1.449 -2.939) 3.667 2.719 ( 0.526 -1.280 -2.940) 3.250 2.758 ( -0.389 1.497 -2.270) 2.746 2.799 ( 3.409 0.053 -0.251) 3.419 2.883 ( -2.425 3.495 -0.306) 4.265 2.908 ( 2.987 0.720 1.886) 3.605 2.979 ( -1.167 0.960 0.100) 1.515 2.994 ( -0.809 0.271 -1.455) 1.686 3.016 ( 0.920 0.358 0.916) 1.347 3.092 ( -0.520 -1.075 1.369) 1.816 3.112 ( -0.058 0.015 0.750) 0.753 3.158 ( -0.038 0.237 -1.737) 1.754 3.207 ( -2.058 -0.447 -1.262) 2.455 3.258 ( 0.631 -1.314 -1.496) 2.089 3.271 ( -1.360 -2.014 -0.689) 2.527 3.315 ( 0.008 -3.424 -0.650) 3.485 3.345 ( 4.029 -0.899 3.668) 5.522 3.408 ( 1.608 1.340 -3.004) 3.661 3.514 ( 0.788 4.341 -4.499) 6.302 3.544 ( -1.502 3.055 -0.398) 3.428 3.752 ( -2.995 -2.369 2.734) 4.697 3.830 ( -3.057 0.543 4.901) 5.801 3.876 ( 1.076 -0.462 0.396) 1.236 3.944 ( 0.053 -0.895 -2.351) 2.516 4.027 ( 2.025 -2.244 1.403) 3.332 4.100 ( -0.215 1.441 -2.410) 2.816 4.237 ( 0.761 1.913 -2.383) 3.150 4.328 ( 3.410 -1.084 -6.139) 7.106 4.507 ( -2.322 -0.453 3.101) 3.900 4.563 ( -4.266 1.416 5.673) 7.238 4.631 ( 3.332 0.718 -1.616) 3.772 4.654 ( 0.360 0.016 2.163) 2.193 5.673 ( 0.905 2.613 -0.135) 2.768 5.738 ( -1.066 0.959 -3.923) 4.177 6.108 ( -3.289 -1.051 5.566) 6.550 6.277 ( -2.434 0.658 -2.308) 3.419 6.472 ( 1.560 -1.945 1.384) 2.852 6.600 ( 0.339 -2.945 -1.265) 3.223 6.793 ( -1.678 1.073 9.570) 9.775 7.194 ( -1.043 -1.539 -9.135) 9.322 7.466 ( 5.217 -4.177 4.513) 8.064 7.630 ( -0.274 -2.946 -1.970) 3.555 10.489 ( -0.464 2.331 0.500) 2.428 10.595 ( 0.711 0.067 -2.823) 2.912 11.482 ( -0.097 0.352 4.429) 4.444 11.744 ( 0.197 1.709 -5.114) 5.396 14.180 ( -0.074 0.193 1.923) 1.934 14.242 ( -1.876 1.361 -0.829) 2.462 14.258 ( 1.764 0.547 -0.292) 1.870 14.298 ( -1.040 0.325 -2.722) 2.932 15.044 ( 0.012 -1.894 6.028) 6.318 15.205 ( 0.921 0.876 -1.118) 1.693 23.417 ( -0.067 0.027 0.241) 0.252 23.432 ( 0.061 0.080 -0.275) 0.293 25.189 ( -0.187 0.030 0.221) 0.291 25.220 ( 0.951 0.392 -1.441) 1.770 25.520 ( -0.612 2.091 3.599) 4.207 25.746 ( -1.315 -0.037 -6.699) 6.827 26.893 ( 0.417 -3.671 8.454) 9.226 27.165 ( 1.048 -3.574 -3.241) 4.937 ======================= Grid point 57 (28/47) ======================= q-point: (-0.17 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 5.400 9.300 3.961) 11.461 0.767 ( 3.252 -3.555 4.234) 6.414 0.817 ( 6.688 10.558 6.660) 14.162 0.875 ( -2.534 2.247 -1.681) 3.781 1.072 ( 3.992 0.076 -7.481) 8.480 1.151 ( -2.947 -0.361 -5.929) 6.630 1.242 ( 3.857 -0.521 -0.082) 3.893 1.299 ( 4.695 1.792 -5.956) 7.793 1.393 ( -2.308 2.570 0.785) 3.542 1.440 ( -0.978 12.688 15.019) 19.686 1.471 ( -0.897 1.318 2.494) 2.960 1.549 ( 0.414 -1.057 -1.839) 2.162 1.592 ( -3.131 0.982 -0.215) 3.288 1.631 ( 1.782 -1.667 -2.674) 3.620 1.641 ( -0.035 -0.354 2.286) 2.314 1.714 ( -2.693 1.589 -3.463) 4.665 1.744 ( 0.762 -2.662 2.052) 3.447 1.770 ( 0.330 0.534 -0.879) 1.080 1.820 ( 1.479 -2.307 7.506) 7.991 1.899 ( -0.759 -2.953 1.649) 3.466 1.970 ( -1.084 0.028 1.608) 1.939 2.006 ( 0.395 0.632 -1.578) 1.745 2.020 ( 1.278 -1.775 -2.336) 3.200 2.061 ( 0.034 -3.684 -0.871) 3.786 2.109 ( 0.824 -0.890 2.520) 2.797 2.124 ( 1.907 -1.042 -1.852) 2.856 2.179 ( -0.388 -2.235 0.490) 2.321 2.215 ( -2.121 -3.196 3.544) 5.223 2.235 ( -3.319 -4.406 -0.299) 5.525 2.298 ( -4.249 0.376 1.584) 4.550 2.385 ( 2.131 -0.299 -2.099) 3.006 2.421 ( -0.062 1.659 -1.534) 2.260 2.472 ( -0.980 -0.861 1.949) 2.345 2.527 ( 2.336 0.457 -3.323) 4.088 2.555 ( 0.167 2.947 0.083) 2.953 2.590 ( 1.090 -1.014 -0.054) 1.490 2.652 ( -2.891 3.085 -3.239) 5.326 2.701 ( -1.067 -3.016 -2.149) 3.854 2.746 ( 0.904 1.295 -0.072) 1.581 2.789 ( -0.696 0.966 0.121) 1.196 2.838 ( 0.334 -0.150 -3.952) 3.969 2.889 ( -1.402 3.001 1.509) 3.640 2.965 ( -2.985 -2.442 0.644) 3.910 2.980 ( -0.579 3.784 -2.157) 4.394 3.038 ( 1.132 0.831 1.056) 1.757 3.083 ( 0.627 0.001 -0.182) 0.653 3.106 ( 0.003 -0.971 -0.056) 0.973 3.178 ( 1.928 0.469 1.901) 2.748 3.209 ( 0.427 -1.246 0.734) 1.508 3.250 ( -2.584 0.725 -4.186) 4.973 3.282 ( -0.219 -0.625 -1.354) 1.507 3.322 ( -0.905 -4.612 0.304) 4.710 3.375 ( -0.448 0.857 -0.293) 1.010 3.429 ( 1.431 1.588 1.443) 2.579 3.464 ( -2.495 1.841 -1.282) 3.356 3.475 ( 1.328 1.070 -5.157) 5.431 3.738 ( -2.756 -2.684 2.750) 4.729 3.794 ( -1.472 0.018 2.408) 2.823 3.894 ( -0.068 -1.175 -1.212) 1.690 3.972 ( 2.279 0.767 0.709) 2.507 4.073 ( 0.339 1.133 -0.289) 1.217 4.101 ( 1.193 -2.675 2.312) 3.731 4.233 ( 3.159 1.683 -4.093) 5.437 4.367 ( 3.328 0.680 -4.391) 5.552 4.490 ( -3.170 3.256 3.863) 5.964 4.508 ( 0.273 -0.928 0.575) 1.125 4.676 ( 2.434 0.263 0.215) 2.458 4.696 ( 1.784 -1.896 3.240) 4.156 5.633 ( -3.823 3.767 -1.930) 5.704 5.662 ( 0.519 2.909 -0.429) 2.986 6.114 ( 0.376 1.126 6.836) 6.939 6.268 ( 2.370 -0.356 -1.216) 2.687 6.542 ( 1.127 -4.119 1.917) 4.681 6.636 ( 0.016 -3.393 -0.137) 3.396 6.785 ( -2.850 0.365 8.095) 8.590 7.109 ( -2.237 2.651 -6.626) 7.479 7.594 ( -1.314 -3.684 -2.673) 4.738 7.703 ( 3.674 -8.318 0.041) 9.093 10.457 ( -0.826 1.678 1.568) 2.441 10.589 ( 0.422 0.293 -3.018) 3.061 11.506 ( 0.716 0.318 4.542) 4.610 11.714 ( 1.449 1.272 -5.190) 5.536 14.170 ( -1.912 0.277 1.901) 2.710 14.191 ( -1.206 1.298 -1.074) 2.072 14.268 ( 1.753 2.652 -1.618) 3.567 14.291 ( 1.655 0.183 0.014) 1.665 15.053 ( -2.889 0.016 3.057) 4.206 15.241 ( 2.297 -2.097 -0.447) 3.142 23.417 ( -0.111 -0.017 0.238) 0.263 23.430 ( -0.057 0.097 -0.254) 0.278 25.208 ( 1.906 -0.647 -0.082) 2.015 25.234 ( 2.246 1.200 -1.424) 2.917 25.502 ( -1.079 1.897 3.937) 4.501 25.663 ( -1.598 2.986 -5.462) 6.426 26.991 ( -2.124 -7.455 7.333) 10.671 27.197 ( -0.644 -3.732 -3.301) 5.025 ======================= Grid point 61 (29/47) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 1.563 -0.000 8.409) 8.553 0.919 ( 2.110 -0.000 -2.157) 3.018 0.996 ( -2.702 -0.000 2.953) 4.003 1.043 ( 2.359 -0.000 -2.963) 3.788 1.148 ( 2.060 -0.000 0.572) 2.138 1.157 ( -0.891 -0.000 2.514) 2.667 1.231 ( -0.696 -0.000 3.993) 4.053 1.357 ( 4.394 -0.000 -1.415) 4.616 1.381 ( -0.543 -0.000 1.113) 1.238 1.418 ( -3.125 -0.000 -2.536) 4.025 1.477 ( 0.941 -0.000 -3.173) 3.310 1.514 ( 1.319 -0.000 -2.268) 2.624 1.545 ( 0.846 -0.000 -1.276) 1.531 1.631 ( -3.423 -0.000 -4.114) 5.352 1.643 ( 0.827 0.000 2.305) 2.449 1.763 ( 0.545 0.000 -1.459) 1.557 1.763 ( -1.246 -0.000 4.981) 5.135 1.796 ( 1.832 -0.000 4.515) 4.872 1.834 ( -1.366 -0.000 3.365) 3.631 1.877 ( 1.456 -0.000 1.489) 2.083 1.898 ( -1.530 -0.000 4.464) 4.719 1.981 ( 1.476 -0.000 2.563) 2.958 2.000 ( 1.340 -0.000 -2.086) 2.479 2.024 ( -1.210 -0.000 -0.639) 1.369 2.045 ( 1.153 -0.000 0.029) 1.154 2.086 ( 0.696 -0.000 -1.559) 1.707 2.115 ( 2.490 -0.000 -0.187) 2.497 2.165 ( -1.060 -0.000 4.968) 5.079 2.195 ( -6.866 -0.000 1.082) 6.950 2.322 ( -1.442 -0.000 3.237) 3.544 2.395 ( 1.286 0.000 -5.217) 5.374 2.403 ( 2.463 -0.000 -1.280) 2.776 2.476 ( -4.688 -0.000 -0.800) 4.755 2.515 ( -0.779 -0.000 -0.850) 1.153 2.598 ( -2.323 -0.000 -1.461) 2.744 2.634 ( 0.180 -0.000 -3.462) 3.467 2.687 ( 0.864 -0.000 1.944) 2.127 2.706 ( 1.947 -0.000 -6.982) 7.248 2.764 ( 5.313 -0.000 5.592) 7.713 2.784 ( -1.084 -0.000 -3.063) 3.249 2.892 ( -2.859 -0.000 3.710) 4.684 2.908 ( 4.112 -0.000 -0.654) 4.164 2.998 ( 2.194 -0.000 -3.667) 4.273 3.011 ( -5.368 -0.000 -2.277) 5.831 3.065 ( 0.027 -0.000 -2.058) 2.058 3.070 ( 0.969 0.000 2.148) 2.356 3.096 ( 1.215 -0.000 3.282) 3.499 3.178 ( 0.660 -0.000 0.304) 0.727 3.211 ( 1.188 -0.000 -1.234) 1.713 3.213 ( -7.388 0.000 -0.097) 7.389 3.231 ( 0.969 -0.000 -2.446) 2.631 3.284 ( -0.578 -0.000 0.655) 0.874 3.337 ( 5.760 -0.000 4.246) 7.156 3.425 ( 2.118 -0.000 -3.621) 4.195 3.572 ( -0.680 0.000 -4.255) 4.309 3.574 ( -2.827 -0.000 0.171) 2.832 3.719 ( -3.053 -0.000 3.067) 4.327 3.851 ( -0.345 -0.000 4.000) 4.015 3.872 ( 1.333 -0.000 -0.549) 1.441 3.914 ( -3.288 -0.000 1.426) 3.584 4.014 ( 2.968 -0.000 -1.817) 3.480 4.118 ( 0.166 -0.000 -3.010) 3.015 4.276 ( 0.536 -0.000 -4.922) 4.951 4.297 ( 5.273 -0.000 -5.031) 7.288 4.501 ( -2.957 -0.000 3.344) 4.464 4.581 ( -1.309 -0.000 4.867) 5.039 4.647 ( 2.642 -0.000 -1.092) 2.859 4.652 ( -1.290 -0.000 3.037) 3.300 5.717 ( -0.388 -0.000 -0.803) 0.892 5.729 ( -0.003 -0.000 -2.516) 2.516 6.095 ( -1.246 -0.000 5.733) 5.867 6.285 ( -3.162 -0.000 -2.432) 3.990 6.455 ( 1.551 -0.000 -0.780) 1.736 6.562 ( 0.122 -0.000 -1.859) 1.863 6.809 ( -1.575 -0.000 9.693) 9.820 7.160 ( 1.215 -0.000 -7.075) 7.179 7.428 ( 1.371 -0.000 3.495) 3.754 7.596 ( 0.263 -0.000 -2.334) 2.349 10.518 ( -0.662 -0.000 0.040) 0.664 10.596 ( 0.944 -0.000 -2.521) 2.692 11.486 ( -0.070 -0.000 4.712) 4.712 11.765 ( 0.124 -0.000 -5.429) 5.430 14.182 ( -0.418 -0.000 1.891) 1.937 14.249 ( -0.779 -0.000 -0.828) 1.137 14.278 ( 0.246 -0.000 -0.929) 0.961 14.296 ( 0.284 -0.000 -1.201) 1.234 15.022 ( -0.113 -0.000 6.077) 6.078 15.215 ( 0.560 -0.000 -1.780) 1.866 23.418 ( -0.087 -0.000 0.246) 0.261 23.433 ( 0.073 -0.000 -0.294) 0.303 25.189 ( -0.519 -0.000 0.336) 0.619 25.226 ( 1.594 -0.000 -1.608) 2.264 25.547 ( -1.297 -0.000 3.410) 3.648 25.736 ( -0.220 -0.000 -4.263) 4.269 26.858 ( -0.659 -0.000 6.244) 6.278 27.122 ( 1.208 -0.000 -3.780) 3.968 ======================= Grid point 63 (30/47) ======================= q-point: (-0.33 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 3.158 -2.264 6.849) 7.874 0.896 ( -2.881 3.519 -2.436) 5.159 0.922 ( 0.779 4.375 1.276) 4.623 1.042 ( 0.636 1.210 -2.786) 3.103 1.159 ( 3.834 10.065 2.556) 11.070 1.173 ( -0.934 1.006 -0.802) 1.590 1.232 ( 4.107 0.788 1.119) 4.329 1.359 ( 1.873 2.128 -1.712) 3.312 1.407 ( -2.316 -2.687 1.348) 3.795 1.461 ( -2.178 1.595 -3.447) 4.378 1.488 ( 2.855 -3.824 -0.412) 4.790 1.543 ( 3.038 -3.591 1.980) 5.103 1.565 ( 0.258 -2.947 -1.722) 3.423 1.586 ( 0.255 -2.121 -4.651) 5.118 1.642 ( -1.406 -3.190 -0.273) 3.496 1.705 ( -3.670 4.957 3.186) 6.942 1.784 ( -0.948 0.669 2.287) 2.565 1.792 ( -0.238 1.294 3.701) 3.928 1.815 ( -2.083 5.482 1.201) 5.986 1.869 ( -0.259 -1.260 4.306) 4.494 1.941 ( 1.295 -3.442 3.055) 4.781 1.988 ( -2.324 -1.596 -1.114) 3.032 2.018 ( 0.125 -0.601 2.304) 2.385 2.026 ( -0.857 0.048 -1.112) 1.405 2.053 ( 3.560 -0.837 -2.842) 4.631 2.107 ( -3.798 -2.809 1.694) 5.019 2.136 ( 2.180 -0.880 0.864) 2.504 2.157 ( 2.639 0.776 4.005) 4.859 2.188 ( 0.093 -0.442 -1.131) 1.218 2.287 ( -3.477 -0.751 3.448) 4.954 2.391 ( 1.835 1.119 -3.854) 4.413 2.434 ( 0.669 -0.101 0.228) 0.714 2.471 ( 1.285 0.030 -1.330) 1.850 2.526 ( 1.859 -0.812 0.860) 2.204 2.552 ( -0.168 0.142 -2.269) 2.280 2.638 ( 0.767 -1.318 -1.098) 1.879 2.678 ( -0.544 2.668 -3.101) 4.127 2.711 ( -2.128 2.306 -0.670) 3.209 2.741 ( 0.260 -0.429 -2.122) 2.181 2.800 ( -3.256 -0.390 -2.082) 3.884 2.876 ( -0.628 -0.505 2.588) 2.711 2.889 ( -3.653 -0.032 0.353) 3.670 2.950 ( -0.385 1.290 -3.398) 3.655 3.035 ( 1.880 -0.591 2.383) 3.092 3.062 ( 2.784 1.856 -1.992) 3.894 3.088 ( -0.583 -0.783 -0.104) 0.982 3.107 ( -0.255 2.643 -0.744) 2.757 3.157 ( -2.324 -1.906 4.057) 5.049 3.194 ( 2.515 0.577 2.166) 3.369 3.217 ( -2.106 -1.570 -1.959) 3.277 3.240 ( 2.028 -2.548 -3.478) 4.765 3.275 ( -1.833 -0.949 0.931) 2.264 3.395 ( -0.506 1.264 1.307) 1.887 3.440 ( 0.760 -0.327 -0.956) 1.264 3.495 ( -4.392 1.581 -3.861) 6.058 3.517 ( -2.287 0.075 -1.046) 2.516 3.688 ( -1.453 -1.332 1.345) 2.387 3.812 ( -2.333 1.259 3.402) 4.313 3.887 ( 0.551 0.568 -0.420) 0.896 3.951 ( 2.973 -1.774 1.380) 3.727 4.059 ( 1.751 -0.840 1.500) 2.454 4.105 ( 0.346 0.930 -2.426) 2.621 4.271 ( 2.964 1.181 -6.580) 7.312 4.373 ( 5.298 -0.069 -5.173) 7.405 4.486 ( -0.267 -0.633 0.855) 1.097 4.563 ( -2.433 2.761 5.782) 6.854 4.655 ( -0.823 -1.597 3.327) 3.781 4.690 ( 3.155 0.543 -0.599) 3.257 5.684 ( -2.515 1.024 -0.621) 2.785 5.703 ( -0.878 0.801 -1.551) 1.954 6.138 ( 2.045 0.845 8.274) 8.565 6.254 ( 0.992 -0.670 -2.632) 2.891 6.493 ( 2.372 -0.731 -0.140) 2.486 6.570 ( 0.551 -2.030 -2.184) 3.032 6.803 ( -3.213 0.874 8.263) 8.908 7.131 ( -1.297 -0.115 -6.588) 6.715 7.508 ( 3.568 -2.966 2.243) 5.154 7.595 ( 0.407 -1.777 -2.568) 3.150 10.492 ( -1.585 1.032 0.310) 1.916 10.597 ( 0.578 0.279 -2.350) 2.436 11.513 ( 0.502 0.243 5.069) 5.100 11.739 ( 0.545 0.724 -5.886) 5.955 14.176 ( -1.008 0.206 1.749) 2.029 14.213 ( -1.819 0.591 -1.195) 2.255 14.292 ( 1.262 0.053 -0.103) 1.268 14.303 ( 1.185 0.579 -0.899) 1.596 15.045 ( -0.965 -0.410 5.440) 5.540 15.217 ( 0.716 -0.375 -2.212) 2.355 23.417 ( -0.154 -0.001 0.232) 0.279 23.431 ( -0.068 0.043 -0.274) 0.286 25.196 ( 1.087 -0.272 0.041) 1.121 25.260 ( 3.418 0.818 -1.711) 3.909 25.533 ( -1.717 0.734 4.438) 4.815 25.691 ( -2.356 0.216 -4.242) 4.858 26.886 ( -0.867 -2.233 5.718) 6.199 27.133 ( 0.905 -1.650 -3.963) 4.388 ======================= Grid point 64 (31/47) ======================= q-point: (-0.17 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -1.914 -0.755 2.464) 3.210 0.806 ( -1.505 0.249 -2.684) 3.087 0.923 ( 3.694 2.755 -0.412) 4.626 1.014 ( -0.565 -0.172 -5.806) 5.836 1.138 ( 5.433 10.624 5.098) 12.976 1.174 ( 1.935 0.717 1.023) 2.303 1.291 ( 1.063 0.965 -2.321) 2.729 1.302 ( -0.075 0.916 -3.341) 3.465 1.344 ( -5.890 0.107 -0.341) 5.901 1.450 ( -0.085 -0.488 0.437) 0.661 1.503 ( -1.816 1.375 0.441) 2.320 1.559 ( 0.566 -1.121 -2.578) 2.867 1.604 ( 1.588 2.916 0.814) 3.419 1.626 ( 1.215 -0.016 4.936) 5.084 1.678 ( -1.447 1.688 -2.234) 3.152 1.685 ( 1.091 -5.029 -0.711) 5.195 1.730 ( -0.323 0.155 2.296) 2.323 1.759 ( -0.524 -2.023 -2.935) 3.603 1.811 ( 0.075 -1.406 3.690) 3.950 1.918 ( -0.475 -2.247 5.695) 6.140 1.950 ( -1.208 0.397 1.306) 1.823 1.980 ( -2.240 -2.952 -0.413) 3.729 2.008 ( -1.348 0.383 -2.285) 2.680 2.043 ( 0.118 -3.257 1.036) 3.420 2.117 ( 0.826 -1.922 5.315) 5.712 2.133 ( 2.153 1.105 -4.792) 5.368 2.163 ( 1.445 -1.141 -0.652) 1.953 2.178 ( 2.552 1.366 2.149) 3.605 2.207 ( 0.104 0.080 5.220) 5.221 2.298 ( 1.968 -0.679 2.864) 3.541 2.397 ( 1.476 -0.837 -4.573) 4.878 2.418 ( -2.825 1.433 0.512) 3.209 2.468 ( 0.414 1.500 -1.671) 2.283 2.509 ( -3.543 0.653 -1.512) 3.907 2.553 ( -1.152 0.466 -1.365) 1.846 2.614 ( 0.667 1.089 0.660) 1.437 2.644 ( 0.983 2.200 -0.344) 2.434 2.669 ( -0.118 -1.434 -0.897) 1.696 2.754 ( -0.258 -3.353 -1.241) 3.585 2.767 ( -2.185 3.583 -1.220) 4.371 2.823 ( -0.486 0.597 -1.335) 1.542 2.865 ( -2.746 -0.665 -1.243) 3.087 2.941 ( 1.208 0.795 1.268) 1.924 2.984 ( -4.283 4.223 1.255) 6.145 3.063 ( 1.139 2.038 -2.082) 3.128 3.079 ( -0.146 -0.041 0.686) 0.702 3.112 ( 1.149 -0.412 -1.591) 2.006 3.171 ( -1.613 -0.472 -0.185) 1.691 3.203 ( -0.021 -3.500 -2.665) 4.399 3.235 ( -0.978 -0.402 -0.960) 1.428 3.241 ( 0.866 -0.970 4.149) 4.348 3.312 ( 3.625 -1.193 -2.182) 4.395 3.368 ( -0.570 -0.526 -0.606) 0.984 3.396 ( -3.804 -1.155 -1.183) 4.148 3.439 ( -2.091 -0.566 1.457) 2.611 3.499 ( 0.786 1.401 -0.298) 1.634 3.712 ( 1.201 -1.541 0.838) 2.126 3.794 ( -0.332 0.323 2.681) 2.720 3.892 ( 0.914 0.618 -1.147) 1.592 4.008 ( 1.247 -0.598 0.244) 1.404 4.088 ( 0.227 1.226 -0.892) 1.533 4.101 ( -0.019 -1.681 3.126) 3.549 4.286 ( 3.298 1.141 -6.550) 7.422 4.421 ( 3.809 1.440 -4.856) 6.337 4.497 ( -1.526 2.246 1.320) 3.020 4.512 ( 0.702 -0.118 0.107) 0.720 4.675 ( -1.278 -2.238 2.501) 3.591 4.741 ( 2.408 0.198 2.249) 3.301 5.605 ( -2.693 2.548 -0.342) 3.723 5.680 ( -0.924 0.711 -0.279) 1.199 6.187 ( 1.586 2.621 7.398) 8.007 6.313 ( 3.220 -1.665 3.258) 4.874 6.540 ( 1.691 -1.101 -0.491) 2.076 6.602 ( 0.975 -2.932 -2.043) 3.704 6.764 ( -4.059 0.692 7.308) 8.388 7.073 ( -1.188 0.595 -5.266) 5.431 7.559 ( 1.389 -0.247 -2.976) 3.293 7.658 ( 0.988 -5.328 -1.409) 5.599 10.457 ( -1.423 0.693 1.287) 2.040 10.590 ( 0.600 0.580 -2.419) 2.558 11.536 ( -0.293 0.369 4.429) 4.454 11.724 ( 1.480 0.098 -5.481) 5.678 14.156 ( -1.196 0.904 0.788) 1.694 14.182 ( -0.429 0.357 -0.375) 0.672 14.304 ( 0.419 0.211 -0.580) 0.746 14.321 ( 1.642 0.454 0.990) 1.970 15.036 ( -1.555 1.430 3.140) 3.785 15.232 ( 0.321 -2.068 -2.122) 2.980 23.415 ( -0.139 -0.042 0.203) 0.249 23.428 ( -0.060 0.055 -0.230) 0.244 25.228 ( 1.400 -1.004 -0.131) 1.727 25.291 ( 2.820 2.320 -2.028) 4.177 25.508 ( -2.157 1.553 3.309) 4.244 25.649 ( -0.072 -0.505 -0.762) 0.917 26.913 ( -2.785 -3.532 4.061) 6.060 27.147 ( 0.770 -1.505 -4.373) 4.689 ======================= Grid point 69 (32/47) ======================= q-point: (-0.33 -0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 1.902 0.000 4.080) 4.501 0.847 ( -3.212 -0.000 -5.248) 6.153 0.936 ( 0.986 0.000 -1.404) 1.715 1.048 ( -4.652 -0.000 3.101) 5.590 1.171 ( 0.678 0.000 4.665) 4.714 1.183 ( -8.126 -0.000 1.366) 8.240 1.298 ( -3.758 -0.000 0.616) 3.808 1.325 ( 5.815 0.000 -3.280) 6.676 1.450 ( 1.267 0.000 -3.623) 3.838 1.451 ( 3.492 0.000 -1.431) 3.774 1.484 ( 1.962 0.000 -4.018) 4.471 1.541 ( 0.333 0.000 -0.757) 0.827 1.593 ( 0.814 0.000 -0.386) 0.901 1.596 ( 5.010 0.000 -0.236) 5.016 1.662 ( -4.675 -0.000 1.249) 4.839 1.695 ( 6.539 0.000 3.640) 7.484 1.722 ( -3.616 -0.000 -6.520) 7.456 1.773 ( -3.698 -0.000 3.036) 4.784 1.831 ( -3.159 -0.000 3.444) 4.674 1.856 ( -0.983 -0.000 0.396) 1.060 1.933 ( -1.238 -0.000 2.275) 2.590 1.935 ( -0.921 -0.000 -0.509) 1.052 1.974 ( -3.201 -0.000 6.566) 7.305 2.011 ( 0.150 0.000 -3.009) 3.013 2.103 ( 2.831 0.000 1.472) 3.190 2.114 ( 3.882 0.000 -1.711) 4.242 2.165 ( -1.714 -0.000 0.015) 1.714 2.199 ( 5.705 0.000 -1.919) 6.019 2.256 ( 4.141 0.000 4.041) 5.786 2.273 ( 0.031 0.000 5.785) 5.785 2.399 ( 1.017 0.000 -4.283) 4.402 2.431 ( -3.183 -0.000 3.022) 4.389 2.492 ( -0.277 -0.000 -3.572) 3.582 2.525 ( -2.935 -0.000 -0.495) 2.976 2.555 ( 1.368 0.000 -0.001) 1.368 2.633 ( 0.856 0.000 1.289) 1.547 2.646 ( 2.107 0.000 -1.021) 2.341 2.680 ( -4.457 -0.000 -4.683) 6.465 2.721 ( -0.054 -0.000 -2.984) 2.984 2.774 ( -2.201 -0.000 4.476) 4.987 2.840 ( -2.513 -0.000 -1.572) 2.964 2.871 ( -0.738 -0.000 1.624) 1.784 2.955 ( 1.915 0.000 -0.414) 1.959 3.038 ( -1.974 -0.000 0.279) 1.994 3.073 ( 0.419 0.000 -0.810) 0.912 3.089 ( 0.781 0.000 -0.612) 0.992 3.108 ( -2.596 -0.000 4.656) 5.331 3.148 ( -1.982 -0.000 -2.690) 3.342 3.167 ( 3.750 0.000 -5.010) 6.259 3.226 ( -1.158 -0.000 0.473) 1.250 3.253 ( 0.699 0.000 6.020) 6.060 3.278 ( 3.528 0.000 -5.222) 6.302 3.346 ( -4.177 -0.000 -2.296) 4.767 3.398 ( -2.519 -0.000 -1.174) 2.779 3.424 ( -3.356 -0.000 1.720) 3.771 3.508 ( 0.113 0.000 1.676) 1.680 3.698 ( 2.600 0.000 -2.063) 3.319 3.801 ( -1.433 -0.000 3.807) 4.068 3.916 ( 2.158 0.000 -1.057) 2.403 3.985 ( 0.992 0.000 0.802) 1.275 4.080 ( 0.049 0.000 2.908) 2.908 4.108 ( 0.410 0.000 -1.248) 1.313 4.297 ( 3.300 0.000 -8.328) 8.958 4.440 ( 4.708 0.000 -5.417) 7.177 4.491 ( 1.483 0.000 -2.161) 2.621 4.559 ( -3.651 -0.000 4.973) 6.169 4.633 ( -1.701 -0.000 3.760) 4.127 4.747 ( 2.885 0.000 1.262) 3.149 5.646 ( -2.878 -0.000 0.695) 2.961 5.677 ( -1.684 -0.000 -1.401) 2.191 6.242 ( 2.785 0.000 12.881) 13.179 6.268 ( 2.482 0.000 -1.511) 2.906 6.533 ( 2.841 0.000 -0.750) 2.939 6.565 ( 1.679 0.000 -3.000) 3.438 6.780 ( -3.749 -0.000 6.223) 7.265 7.074 ( -2.003 -0.000 -5.795) 6.132 7.561 ( 3.258 0.000 -0.379) 3.280 7.585 ( 1.440 0.000 -2.215) 2.642 10.467 ( -1.953 -0.000 0.717) 2.081 10.598 ( 0.549 0.000 -2.040) 2.113 11.541 ( -0.334 -0.000 4.816) 4.828 11.726 ( 0.769 0.000 -6.029) 6.077 14.175 ( -0.186 -0.000 1.317) 1.330 14.182 ( -1.532 -0.000 -1.073) 1.871 14.302 ( 0.116 0.000 -0.133) 0.177 14.326 ( 1.136 0.000 0.798) 1.388 15.055 ( -0.679 -0.000 5.334) 5.377 15.205 ( 0.074 0.000 -4.062) 4.063 23.415 ( -0.161 -0.000 0.195) 0.253 23.429 ( -0.082 -0.000 -0.233) 0.247 25.216 ( 1.259 0.000 -0.242) 1.282 25.323 ( 3.901 0.000 -2.417) 4.589 25.533 ( -1.093 -0.000 5.690) 5.794 25.629 ( -2.861 -0.000 -2.418) 3.746 26.873 ( -1.748 -0.000 3.547) 3.955 27.130 ( 1.963 0.000 -4.253) 4.684 ======================= Grid point 70 (33/47) ======================= q-point: (-0.17 -0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -5.424 5.058 2.396) 7.793 0.764 ( -3.200 -0.016 -4.157) 5.246 0.893 ( -4.913 -0.388 -0.800) 4.993 0.995 ( -2.729 -4.514 2.116) 5.684 1.084 ( -5.575 -3.980 -0.541) 6.872 1.224 ( 0.619 1.066 4.679) 4.839 1.253 ( -1.107 -0.289 0.270) 1.176 1.365 ( 3.659 2.039 -5.265) 6.728 1.440 ( -4.741 1.725 2.334) 5.559 1.443 ( 4.184 6.269 0.665) 7.567 1.506 ( 2.036 0.971 -3.051) 3.795 1.544 ( -4.027 -3.269 1.390) 5.369 1.576 ( -2.089 0.309 -4.740) 5.189 1.602 ( -1.774 2.533 -2.353) 3.886 1.644 ( 0.199 -4.679 -4.719) 6.649 1.682 ( -1.584 -3.127 3.694) 5.093 1.714 ( 1.516 2.825 0.399) 3.231 1.794 ( 3.403 -1.228 0.234) 3.625 1.813 ( -2.937 -1.028 1.850) 3.619 1.868 ( 1.006 -0.539 1.455) 1.849 1.919 ( 0.233 -1.943 -0.592) 2.044 1.941 ( 1.336 -1.197 1.262) 2.193 2.001 ( -0.984 -1.529 7.071) 7.301 2.011 ( 1.434 1.989 -2.872) 3.776 2.131 ( -1.988 -0.058 3.433) 3.968 2.153 ( 2.098 -0.266 -1.068) 2.369 2.186 ( 2.832 -2.180 -0.888) 3.683 2.288 ( 5.142 2.956 0.297) 5.938 2.306 ( 2.259 4.738 2.470) 5.801 2.343 ( 1.788 -0.146 0.193) 1.805 2.368 ( 1.523 -3.443 2.538) 4.540 2.391 ( 0.360 0.663 -2.704) 2.807 2.457 ( -2.638 0.459 0.478) 2.720 2.496 ( -0.770 2.146 -1.169) 2.563 2.544 ( -1.384 -0.976 -0.118) 1.697 2.583 ( -5.942 0.711 -2.431) 6.460 2.638 ( -1.446 0.270 1.124) 1.851 2.660 ( -0.158 0.751 -1.214) 1.436 2.709 ( -1.529 -2.695 -0.552) 3.147 2.737 ( 1.566 -1.896 -1.532) 2.897 2.844 ( 1.354 0.412 -2.421) 2.804 2.869 ( 1.175 2.330 2.141) 3.376 2.964 ( -1.443 0.674 1.769) 2.380 2.983 ( 1.122 3.743 -0.177) 3.911 3.055 ( -3.476 0.169 -1.584) 3.823 3.088 ( -0.699 2.066 -0.398) 2.217 3.127 ( 1.548 -1.356 -1.837) 2.758 3.147 ( 1.627 -1.164 -1.464) 2.479 3.181 ( 1.230 0.350 -1.316) 1.835 3.223 ( 1.470 -1.397 -2.994) 3.616 3.276 ( 0.120 -0.123 4.477) 4.480 3.302 ( -0.906 -2.476 0.086) 2.638 3.339 ( 1.506 -1.387 -1.469) 2.520 3.378 ( 1.409 0.082 -0.537) 1.510 3.388 ( -2.497 -0.973 1.674) 3.159 3.513 ( -0.350 -0.183 1.490) 1.542 3.735 ( 2.578 -0.260 -2.265) 3.441 3.804 ( -0.434 -0.025 4.078) 4.101 3.926 ( 1.114 2.721 -1.456) 3.281 3.993 ( -1.114 -1.954 -0.838) 2.400 4.086 ( -1.669 -1.198 3.395) 3.969 4.106 ( 0.300 1.284 0.532) 1.422 4.306 ( 2.355 0.285 -8.574) 8.896 4.452 ( -2.214 1.746 -0.974) 2.983 4.504 ( 1.491 0.672 -2.664) 3.126 4.522 ( 1.179 -0.315 -1.526) 1.954 4.632 ( -2.117 -1.926 3.909) 4.844 4.793 ( 1.677 1.195 2.941) 3.590 5.587 ( -2.484 1.466 0.919) 3.027 5.646 ( -2.064 -1.135 -1.183) 2.636 6.284 ( 1.801 3.180 5.328) 6.461 6.366 ( 1.839 -1.971 10.692) 11.027 6.569 ( 2.024 1.401 -0.987) 2.652 6.598 ( 2.611 -1.108 -2.437) 3.740 6.736 ( -3.643 0.934 5.404) 6.584 7.027 ( -0.775 -1.837 -4.826) 5.221 7.587 ( 1.710 0.126 -4.661) 4.966 7.628 ( 2.091 -1.271 -1.395) 2.817 10.440 ( -1.484 0.024 1.460) 2.081 10.597 ( 0.728 0.362 -2.179) 2.326 11.539 ( -2.081 0.318 3.868) 4.404 11.715 ( 0.828 -0.561 -5.201) 5.296 14.149 ( -1.020 0.815 -0.307) 1.341 14.182 ( 0.152 -0.131 0.524) 0.561 14.297 ( -0.709 -0.290 -0.342) 0.839 14.355 ( 1.528 -0.157 1.961) 2.491 15.057 ( -0.437 2.240 3.863) 4.487 15.193 ( -0.329 -2.121 -4.401) 4.897 23.414 ( -0.078 -0.039 0.162) 0.184 23.427 ( 0.028 0.008 -0.184) 0.186 25.230 ( 0.011 -0.517 -0.609) 0.799 25.353 ( 2.190 2.391 -2.399) 4.033 25.511 ( -1.873 3.809 2.833) 5.104 25.631 ( 1.025 -5.035 1.554) 5.368 26.855 ( -2.814 -1.183 2.626) 4.027 27.156 ( 3.137 0.215 -4.027) 5.109 ======================= Grid point 76 (34/47) ======================= q-point: (-0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -10.442 -0.000 -0.162) 10.443 0.667 ( -12.399 -0.000 11.206) 16.713 0.815 ( -6.236 -0.000 10.125) 11.891 0.878 ( 0.501 0.000 0.157) 0.525 1.039 ( 1.715 0.000 -8.978) 9.140 1.178 ( -17.549 -0.000 2.939) 17.793 1.259 ( 2.055 0.000 -1.275) 2.419 1.299 ( -2.906 -0.000 4.399) 5.272 1.401 ( 0.525 0.000 -1.325) 1.425 1.435 ( -1.976 -0.000 2.793) 3.421 1.452 ( -2.811 -0.000 -13.727) 14.011 1.510 ( -4.603 -0.000 2.262) 5.129 1.600 ( 1.204 0.000 -1.809) 2.173 1.603 ( 3.919 0.000 -3.378) 5.174 1.644 ( 1.570 0.000 0.733) 1.733 1.653 ( 2.251 0.000 -1.943) 2.973 1.742 ( -0.637 -0.000 1.683) 1.800 1.797 ( 2.320 0.000 -0.253) 2.334 1.817 ( -0.411 -0.000 -2.390) 2.425 1.888 ( -0.886 -0.000 0.160) 0.900 1.949 ( 5.404 0.000 -2.374) 5.903 2.009 ( 3.951 0.000 5.185) 6.519 2.025 ( -0.812 -0.000 8.915) 8.952 2.069 ( 4.253 0.000 -4.282) 6.035 2.137 ( 1.103 0.000 9.761) 9.823 2.186 ( 2.249 0.000 -1.544) 2.728 2.217 ( 3.314 0.000 -1.459) 3.621 2.292 ( -1.900 -0.000 -0.080) 1.902 2.345 ( -1.813 -0.000 -2.288) 2.919 2.394 ( -2.322 -0.000 -0.321) 2.344 2.398 ( 2.626 0.000 -2.221) 3.439 2.413 ( -2.530 -0.000 -0.257) 2.543 2.425 ( -1.113 -0.000 0.329) 1.161 2.470 ( -2.563 -0.000 -0.545) 2.620 2.488 ( 5.369 0.000 1.566) 5.592 2.541 ( 0.921 0.000 1.347) 1.632 2.596 ( -2.886 -0.000 -8.987) 9.439 2.644 ( -0.123 -0.000 2.738) 2.740 2.696 ( -0.001 -0.000 -0.575) 0.575 2.731 ( -0.060 -0.000 -0.925) 0.927 2.875 ( 2.359 0.000 -3.919) 4.574 2.885 ( -1.164 -0.000 2.393) 2.661 2.968 ( -3.303 -0.000 -2.039) 3.881 2.974 ( 1.008 0.000 1.844) 2.102 3.058 ( 1.571 0.000 2.510) 2.961 3.074 ( -1.852 -0.000 0.592) 1.944 3.133 ( 2.799 0.000 -2.602) 3.822 3.149 ( -1.463 -0.000 -3.042) 3.375 3.190 ( 0.337 0.000 -2.855) 2.875 3.225 ( 1.489 0.000 0.201) 1.503 3.277 ( 1.425 0.000 -3.428) 3.713 3.306 ( -0.313 -0.000 3.128) 3.144 3.366 ( -0.154 -0.000 1.629) 1.636 3.387 ( -1.421 -0.000 1.852) 2.334 3.399 ( 4.438 0.000 3.105) 5.417 3.510 ( 1.314 0.000 -2.914) 3.196 3.761 ( 2.206 0.000 -3.917) 4.495 3.821 ( -0.252 -0.000 5.270) 5.276 3.916 ( -3.814 -0.000 -0.408) 3.836 3.979 ( 2.120 0.000 -2.691) 3.426 4.052 ( -2.845 -0.000 2.907) 4.068 4.131 ( 0.904 0.000 2.766) 2.910 4.304 ( 2.104 0.000 -8.973) 9.217 4.379 ( -6.682 -0.000 2.402) 7.100 4.520 ( 1.149 0.000 -2.483) 2.736 4.541 ( 2.085 0.000 -2.771) 3.468 4.607 ( -1.616 -0.000 3.667) 4.007 4.860 ( 3.112 0.000 3.861) 4.959 5.551 ( -2.943 -0.000 1.619) 3.359 5.596 ( -1.631 -0.000 -1.521) 2.230 6.317 ( -0.945 -0.000 -0.173) 0.961 6.451 ( 1.766 0.000 9.607) 9.768 6.644 ( 4.042 0.000 -0.814) 4.123 6.651 ( 5.018 0.000 9.546) 10.785 6.706 ( -3.033 -0.000 3.238) 4.436 6.969 ( -0.772 -0.000 -4.684) 4.747 7.530 ( -3.726 -0.000 -10.811) 11.435 7.694 ( 4.210 0.000 1.563) 4.491 10.426 ( -1.054 -0.000 1.991) 2.253 10.601 ( 0.760 0.000 -2.416) 2.532 11.509 ( -3.217 -0.000 3.268) 4.585 11.701 ( 0.619 0.000 -3.940) 3.988 14.137 ( -0.597 -0.000 -0.260) 0.651 14.184 ( -0.079 -0.000 0.271) 0.283 14.278 ( -0.901 -0.000 -0.784) 1.195 14.397 ( 2.327 0.000 2.240) 3.230 15.093 ( -0.166 -0.000 5.132) 5.135 15.133 ( -1.650 -0.000 -7.297) 7.481 23.414 ( 0.018 0.000 0.152) 0.153 23.428 ( 0.109 0.000 -0.156) 0.190 25.213 ( -1.014 -0.000 -0.872) 1.338 25.386 ( 1.186 0.000 -2.006) 2.330 25.553 ( -1.147 -0.000 0.041) 1.148 25.587 ( 0.361 0.000 0.307) 0.473 26.825 ( -1.300 -0.000 6.876) 6.998 27.210 ( 4.405 0.000 -2.798) 5.219 ======================= Grid point 77 (35/47) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 2.735 0.000 -13.700) 13.970 0.695 ( -2.735 -0.000 13.700) 13.970 0.819 ( 2.545 0.000 -13.642) 13.877 0.819 ( -2.545 -0.000 13.642) 13.877 1.030 ( 3.480 0.000 -2.987) 4.586 1.030 ( -3.480 -0.000 2.987) 4.586 1.216 ( -2.193 -0.000 -2.393) 3.246 1.216 ( 2.193 0.000 2.393) 3.246 1.356 ( -3.462 -0.000 -3.169) 4.693 1.356 ( 3.462 0.000 3.169) 4.693 1.467 ( 1.760 0.000 -4.358) 4.700 1.467 ( -1.760 -0.000 4.358) 4.700 1.574 ( -1.047 -0.000 -0.321) 1.095 1.574 ( 1.047 0.000 0.321) 1.095 1.635 ( 0.980 0.000 -6.828) 6.897 1.635 ( -0.980 -0.000 6.828) 6.897 1.786 ( -3.034 -0.000 -0.823) 3.144 1.786 ( 3.034 0.000 0.823) 3.144 1.816 ( -0.832 -0.000 -7.223) 7.271 1.816 ( 0.832 0.000 7.223) 7.271 2.012 ( -0.978 -0.000 -3.092) 3.243 2.012 ( 0.978 0.000 3.092) 3.243 2.090 ( 0.937 0.000 -1.584) 1.841 2.090 ( -0.937 -0.000 1.584) 1.841 2.161 ( 0.220 0.000 -0.367) 0.428 2.161 ( -0.220 -0.000 0.367) 0.428 2.231 ( 1.102 0.000 -3.419) 3.592 2.231 ( -1.102 -0.000 3.419) 3.592 2.298 ( -2.615 -0.000 -3.880) 4.679 2.298 ( 2.615 0.000 3.880) 4.679 2.440 ( 2.120 0.000 -2.224) 3.072 2.440 ( -2.120 -0.000 2.224) 3.072 2.497 ( 0.777 0.000 -4.767) 4.829 2.497 ( -0.777 -0.000 4.767) 4.829 2.605 ( -7.117 -0.000 1.447) 7.262 2.605 ( 7.117 0.000 -1.447) 7.262 2.636 ( -1.270 -0.000 -0.380) 1.326 2.636 ( 1.270 0.000 0.380) 1.326 2.851 ( 1.067 0.000 -1.151) 1.570 2.851 ( -1.067 -0.000 1.151) 1.570 2.871 ( -0.290 -0.000 -12.567) 12.570 2.871 ( 0.290 0.000 12.567) 12.570 2.903 ( -2.686 -0.000 -3.839) 4.685 2.903 ( 2.686 0.000 3.839) 4.685 2.989 ( -2.223 -0.000 -0.899) 2.398 2.989 ( 2.223 0.000 0.899) 2.398 3.158 ( -0.495 -0.000 -3.065) 3.105 3.158 ( 0.495 0.000 3.065) 3.105 3.189 ( 0.765 0.000 -1.773) 1.931 3.189 ( -0.765 -0.000 1.773) 1.931 3.293 ( 0.697 0.000 -1.498) 1.652 3.293 ( -0.697 -0.000 1.498) 1.652 3.369 ( -0.177 -0.000 -0.684) 0.706 3.369 ( 0.177 0.000 0.684) 0.706 3.476 ( 1.504 0.000 -0.952) 1.780 3.476 ( -1.504 -0.000 0.952) 1.780 3.822 ( -3.120 -0.000 0.989) 3.273 3.822 ( 3.120 0.000 -0.989) 3.273 3.890 ( 0.202 0.000 -3.378) 3.384 3.890 ( -0.202 -0.000 3.378) 3.384 4.138 ( -0.312 -0.000 -5.104) 5.114 4.138 ( 0.312 0.000 5.104) 5.114 4.249 ( 4.864 0.000 -2.573) 5.502 4.249 ( -4.864 -0.000 2.573) 5.502 4.547 ( -0.247 -0.000 -1.076) 1.104 4.547 ( 0.247 0.000 1.076) 1.104 4.715 ( -6.689 -0.000 -1.306) 6.815 4.715 ( 6.689 0.000 1.306) 6.815 5.543 ( 0.611 0.000 -1.875) 1.972 5.543 ( -0.611 -0.000 1.875) 1.972 6.200 ( 1.961 0.000 -2.919) 3.517 6.200 ( -1.961 -0.000 2.919) 3.517 6.788 ( 2.807 0.000 -3.915) 4.818 6.788 ( -2.807 -0.000 3.915) 4.818 6.856 ( -2.114 -0.000 -0.543) 2.182 6.856 ( 2.114 0.000 0.543) 2.182 7.771 ( -8.836 -0.000 1.302) 8.931 7.771 ( 8.836 0.000 -1.302) 8.931 10.510 ( 0.485 0.000 -4.350) 4.377 10.510 ( -0.485 -0.000 4.350) 4.377 11.574 ( -0.130 -0.000 -5.521) 5.523 11.574 ( 0.130 0.000 5.521) 5.523 14.153 ( -0.340 -0.000 -0.935) 0.995 14.153 ( 0.340 0.000 0.935) 0.995 14.247 ( -3.040 -0.000 0.906) 3.172 14.247 ( 3.040 0.000 -0.906) 3.172 15.167 ( 5.894 0.000 -3.945) 7.092 15.167 ( -5.894 -0.000 3.945) 7.092 23.423 ( -0.004 -0.000 -0.309) 0.309 23.423 ( 0.004 0.000 0.309) 0.309 25.197 ( -2.533 -0.000 -0.602) 2.604 25.197 ( 2.533 0.000 0.602) 2.604 25.498 ( -0.393 -0.000 -1.875) 1.916 25.498 ( 0.393 0.000 1.875) 1.916 27.297 ( -1.112 -0.000 -0.360) 1.168 27.297 ( 1.112 0.000 0.360) 1.168 ======================= Grid point 79 (36/47) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 3.862 1.769 -9.261) 10.188 0.746 ( 3.593 -0.203 6.630) 7.544 0.825 ( 4.128 1.023 -11.622) 12.376 0.888 ( 3.639 -2.747 2.851) 5.377 1.008 ( -0.731 1.695 3.058) 3.572 1.021 ( 0.483 1.133 2.522) 2.806 1.199 ( 2.556 -0.544 -2.036) 3.313 1.241 ( -1.384 -1.052 0.272) 1.760 1.333 ( -0.943 -3.763 -1.797) 4.275 1.444 ( 3.046 -1.812 -1.687) 3.925 1.485 ( 3.280 -0.565 -2.391) 4.098 1.527 ( 1.951 -4.346 0.043) 4.764 1.560 ( -0.843 -1.187 -0.110) 1.460 1.592 ( -0.503 -1.289 1.903) 2.353 1.641 ( 0.792 -1.273 -5.259) 5.469 1.688 ( 0.395 -4.029 4.769) 6.255 1.734 ( -0.609 -0.050 1.661) 1.770 1.804 ( 0.667 2.572 0.771) 2.766 1.813 ( 2.315 -2.036 -6.642) 7.323 1.909 ( 1.537 -3.174 9.073) 9.734 1.965 ( -2.244 1.248 -3.969) 4.727 1.999 ( -2.773 0.811 0.007) 2.889 2.071 ( 1.592 4.519 1.364) 4.982 2.104 ( 1.260 3.121 3.100) 4.575 2.162 ( 0.210 1.098 2.059) 2.343 2.185 ( 1.113 -0.258 3.152) 3.352 2.214 ( 0.331 1.784 -0.367) 1.851 2.224 ( -1.685 -0.068 3.962) 4.306 2.255 ( -0.876 -1.125 -2.214) 2.634 2.339 ( 0.924 0.490 2.128) 2.372 2.392 ( -4.230 0.993 -0.885) 4.435 2.423 ( -2.467 -0.899 -1.260) 2.912 2.442 ( -6.913 -1.145 -2.267) 7.365 2.492 ( -0.526 -1.019 -3.539) 3.720 2.522 ( 0.998 -0.136 -0.098) 1.012 2.624 ( 0.011 1.556 0.372) 1.600 2.628 ( 0.613 1.054 0.538) 1.332 2.687 ( -0.375 -0.376 -5.686) 5.710 2.752 ( -0.265 -0.107 -4.469) 4.479 2.816 ( -1.361 2.418 -0.567) 2.832 2.831 ( -2.232 2.218 1.248) 3.385 2.895 ( 1.065 -1.997 -1.776) 2.877 2.913 ( 0.082 -0.502 2.525) 2.576 2.957 ( -0.878 0.591 3.037) 3.216 3.022 ( 2.447 -0.213 0.854) 2.601 3.054 ( 2.853 -1.664 -0.383) 3.325 3.133 ( -3.895 0.325 -0.906) 4.012 3.146 ( 0.095 -1.735 -0.882) 1.949 3.178 ( -0.373 0.555 4.298) 4.350 3.195 ( -0.226 -2.881 -0.275) 2.903 3.273 ( -1.047 0.125 0.783) 1.314 3.294 ( -0.873 -2.330 -0.840) 2.626 3.385 ( 0.756 0.590 -0.107) 0.965 3.407 ( 1.474 0.298 -0.589) 1.615 3.443 ( 1.233 3.306 -1.083) 3.691 3.489 ( 1.484 1.124 -0.930) 2.081 3.787 ( -2.876 -3.196 0.045) 4.300 3.856 ( -0.090 1.413 2.198) 2.614 3.876 ( 1.256 0.078 -1.830) 2.220 3.906 ( -0.014 -1.574 2.541) 2.989 4.120 ( 1.506 0.877 -4.568) 4.890 4.157 ( 0.373 1.417 2.135) 2.590 4.195 ( -2.559 -0.216 2.717) 3.739 4.321 ( 4.671 0.931 -1.554) 5.010 4.500 ( -4.427 -0.888 2.409) 5.118 4.534 ( -1.510 -0.110 0.921) 1.772 4.670 ( 1.434 -0.087 -1.774) 2.283 4.814 ( 4.362 4.750 2.565) 6.940 5.556 ( -0.036 -1.565 1.176) 1.958 5.581 ( 1.080 -4.097 -0.660) 4.288 6.217 ( 1.687 0.474 4.161) 4.516 6.282 ( 6.585 -0.844 2.701) 7.167 6.704 ( -2.967 4.757 -0.050) 5.606 6.744 ( -0.114 7.337 -0.710) 7.372 6.870 ( 0.503 -4.032 -5.163) 6.570 6.930 ( -1.386 -4.653 8.077) 9.424 7.564 ( -8.457 2.077 -6.457) 10.841 7.804 ( -0.263 3.624 -3.754) 5.225 10.498 ( 0.487 0.078 -3.923) 3.954 10.520 ( -0.503 0.090 3.952) 3.985 11.574 ( 2.771 -0.300 -5.677) 6.324 11.609 ( 0.096 -0.332 5.262) 5.273 14.148 ( -0.535 -0.687 -0.683) 1.107 14.176 ( 0.310 -1.453 0.507) 1.569 14.231 ( 0.370 -0.232 1.918) 1.967 14.316 ( 3.692 0.155 2.407) 4.410 15.075 ( -5.148 -0.445 1.252) 5.317 15.217 ( 2.349 -0.035 -4.830) 5.371 23.421 ( -0.051 -0.032 -0.312) 0.317 23.424 ( -0.095 -0.001 0.286) 0.301 25.186 ( 0.750 -0.470 -0.082) 0.889 25.260 ( 3.673 1.761 2.577) 4.820 25.495 ( 0.125 -0.405 -1.174) 1.248 25.555 ( 2.314 -4.597 2.384) 5.672 27.181 ( -6.162 3.577 -6.694) 9.776 27.231 ( -5.196 3.641 1.236) 6.464 ======================= Grid point 80 (37/47) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -0.732 1.561 -6.075) 6.315 0.805 ( 3.378 3.762 -9.968) 11.177 0.854 ( 2.182 -1.277 4.295) 4.984 0.931 ( -1.051 -0.080 -1.493) 1.828 1.052 ( 10.078 -2.566 -3.127) 10.859 1.167 ( 4.411 -4.894 13.778) 15.272 1.212 ( -1.115 0.236 0.331) 1.187 1.255 ( 3.806 0.886 -2.492) 4.635 1.347 ( -1.667 -1.958 0.502) 2.620 1.445 ( -2.747 0.508 1.215) 3.046 1.526 ( -0.978 1.029 1.186) 1.850 1.541 ( -0.855 -3.033 -0.318) 3.167 1.589 ( -0.994 -0.695 -2.271) 2.575 1.638 ( 2.079 -0.551 -3.374) 4.001 1.652 ( 1.942 -4.214 -0.453) 4.662 1.722 ( -2.453 -0.552 0.156) 2.519 1.758 ( 2.037 0.600 -4.220) 4.724 1.792 ( 0.053 -1.542 4.687) 4.934 1.859 ( -1.455 0.961 -0.410) 1.791 1.884 ( 3.190 -2.131 -6.129) 7.230 1.938 ( -2.149 -0.572 -2.555) 3.388 1.961 ( -0.845 1.807 -0.168) 2.002 2.062 ( -1.262 2.033 1.210) 2.682 2.077 ( -0.367 3.086 1.864) 3.624 2.136 ( -1.089 2.001 -1.975) 3.015 2.172 ( 1.477 1.658 2.547) 3.379 2.219 ( -0.656 -0.592 1.618) 1.843 2.243 ( -0.953 0.685 0.903) 1.481 2.300 ( 2.629 -2.084 10.704) 11.217 2.327 ( -2.024 0.884 0.952) 2.406 2.359 ( 0.677 0.879 -5.096) 5.215 2.379 ( -4.183 -1.945 0.896) 4.699 2.405 ( 3.947 -2.249 2.436) 5.154 2.483 ( 0.411 0.378 -2.559) 2.620 2.540 ( -0.372 -0.119 -2.151) 2.186 2.582 ( 0.341 1.075 0.952) 1.476 2.608 ( -3.309 -0.650 -3.885) 5.144 2.660 ( 1.137 -1.094 -0.050) 1.579 2.743 ( 0.727 3.270 -3.014) 4.507 2.779 ( -0.955 0.799 0.902) 1.537 2.833 ( -0.471 -4.337 -0.448) 4.385 2.906 ( -1.778 2.257 2.992) 4.148 2.922 ( 0.591 -0.425 -0.276) 0.778 2.943 ( -2.875 1.835 2.445) 4.196 2.998 ( 0.255 -0.724 -0.499) 0.916 3.055 ( -1.022 1.235 -1.517) 2.206 3.073 ( -2.470 0.857 0.258) 2.627 3.174 ( -0.805 -1.283 -0.160) 1.522 3.187 ( 0.332 -1.627 1.027) 1.953 3.242 ( 1.250 0.507 1.149) 1.772 3.263 ( -2.121 -1.943 -1.023) 3.053 3.330 ( 0.832 -4.216 2.070) 4.770 3.362 ( -0.025 0.653 0.314) 0.725 3.408 ( 2.352 2.112 -3.214) 4.508 3.437 ( 1.130 1.804 -3.105) 3.765 3.495 ( 0.156 1.743 2.066) 2.708 3.786 ( -1.228 -2.254 -0.409) 2.599 3.845 ( -0.183 0.443 2.030) 2.086 3.887 ( 0.546 0.831 0.303) 1.040 3.956 ( 2.277 -2.281 0.009) 3.224 4.094 ( -1.322 2.961 0.448) 3.273 4.162 ( 1.762 0.092 -2.454) 3.022 4.188 ( -0.207 -0.807 0.464) 0.954 4.360 ( 1.512 1.491 0.956) 2.329 4.473 ( -1.699 -1.777 1.632) 2.951 4.518 ( -0.695 -0.001 0.267) 0.744 4.699 ( 1.668 -0.566 -1.885) 2.579 4.802 ( 0.776 3.932 0.398) 4.028 5.577 ( 0.262 -0.763 0.981) 1.270 5.630 ( 0.048 -3.058 -0.703) 3.139 6.273 ( 2.434 -0.111 4.409) 5.038 6.417 ( 4.841 -1.105 4.762) 6.879 6.602 ( -3.197 3.604 -0.234) 4.823 6.639 ( -1.117 6.580 -4.480) 8.038 6.895 ( 1.120 -2.252 -5.499) 6.047 6.949 ( -4.309 -2.255 7.379) 8.838 7.480 ( 1.851 -0.519 -3.241) 3.768 7.702 ( -4.115 3.224 -2.613) 5.844 10.492 ( 0.393 -0.089 -2.349) 2.384 10.528 ( -0.291 -0.048 2.412) 2.430 11.601 ( 2.528 0.487 -4.360) 5.063 11.630 ( -0.375 -0.990 3.413) 3.573 14.143 ( -0.277 -0.306 -0.509) 0.656 14.186 ( -0.180 -0.212 0.600) 0.661 14.271 ( 1.673 -1.399 0.591) 2.260 14.361 ( 0.672 0.641 2.391) 2.565 15.034 ( -1.325 -0.658 1.171) 1.887 15.217 ( 0.194 -0.088 -3.196) 3.203 23.420 ( -0.008 -0.055 -0.253) 0.260 23.423 ( -0.129 0.014 0.228) 0.263 25.217 ( 1.557 -1.184 -0.387) 1.994 25.282 ( 0.972 2.843 1.533) 3.373 25.497 ( 0.166 -0.181 -0.647) 0.692 25.661 ( 1.649 -3.708 3.466) 5.337 27.035 ( -1.735 1.453 -9.353) 9.623 27.102 ( -5.672 3.452 3.920) 7.711 ======================= Grid point 81 (38/47) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -0.000 0.000 0.000) 0.000 0.791 ( -0.000 0.000 0.000) 0.000 0.853 ( -0.000 0.000 0.000) 0.000 0.959 ( -0.000 0.000 0.000) 0.000 1.172 ( -0.000 0.000 0.000) 0.000 1.228 ( -0.000 -0.000 0.000) 0.000 1.264 ( 0.000 0.000 -0.000) 0.000 1.290 ( -0.000 -0.000 0.000) 0.000 1.363 ( -0.000 0.000 -0.000) 0.000 1.414 ( -0.000 -0.000 0.000) 0.000 1.443 ( -0.000 0.000 -0.000) 0.000 1.538 ( -0.000 0.000 0.000) 0.000 1.594 ( -0.000 0.000 -0.000) 0.000 1.647 ( -0.000 0.000 0.000) 0.000 1.676 ( -0.000 0.000 0.000) 0.000 1.696 ( -0.000 -0.000 0.000) 0.000 1.776 ( -0.000 0.000 0.000) 0.000 1.828 ( -0.000 0.000 0.000) 0.000 1.842 ( -0.000 -0.000 0.000) 0.000 1.866 ( -0.000 0.000 0.000) 0.000 1.919 ( -0.000 0.000 0.000) 0.000 1.973 ( -0.000 0.000 0.000) 0.000 2.043 ( -0.000 -0.000 -0.000) 0.000 2.051 ( -0.000 0.000 0.000) 0.000 2.113 ( -0.000 0.000 -0.000) 0.000 2.191 ( -0.000 0.000 0.000) 0.000 2.214 ( -0.000 0.000 0.000) 0.000 2.243 ( -0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 -0.000) 0.000 2.308 ( -0.000 -0.000 0.000) 0.000 2.377 ( -0.000 -0.000 0.000) 0.000 2.378 ( 0.000 0.000 -0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.487 ( -0.000 0.000 -0.000) 0.000 2.505 ( -0.000 -0.000 0.000) 0.000 2.560 ( -0.000 0.000 0.000) 0.000 2.635 ( -0.000 -0.000 0.000) 0.000 2.704 ( -0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.747 ( -0.000 -0.000 0.000) 0.000 2.769 ( -0.000 0.000 0.000) 0.000 2.891 ( -0.000 0.000 0.000) 0.000 2.942 ( -0.000 0.000 -0.000) 0.000 2.949 ( -0.000 -0.000 0.000) 0.000 3.004 ( -0.000 0.000 0.000) 0.000 3.017 ( -0.000 0.000 -0.000) 0.000 3.045 ( -0.000 0.000 0.000) 0.000 3.163 ( -0.000 0.000 0.000) 0.000 3.211 ( -0.000 0.000 0.000) 0.000 3.220 ( -0.000 0.000 0.000) 0.000 3.273 ( -0.000 0.000 0.000) 0.000 3.365 ( -0.000 0.000 0.000) 0.000 3.382 ( -0.000 0.000 0.000) 0.000 3.395 ( -0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 -0.000) 0.000 3.471 ( -0.000 0.000 0.000) 0.000 3.785 ( -0.000 0.000 0.000) 0.000 3.850 ( -0.000 0.000 0.000) 0.000 3.887 ( -0.000 0.000 0.000) 0.000 4.007 ( -0.000 0.000 0.000) 0.000 4.047 ( -0.000 0.000 0.000) 0.000 4.171 ( -0.000 0.000 -0.000) 0.000 4.198 ( -0.000 0.000 -0.000) 0.000 4.363 ( -0.000 0.000 0.000) 0.000 4.476 ( -0.000 -0.000 0.000) 0.000 4.513 ( -0.000 0.000 0.000) 0.000 4.712 ( -0.000 0.000 0.000) 0.000 4.788 ( -0.000 0.000 0.000) 0.000 5.587 ( -0.000 0.000 0.000) 0.000 5.645 ( -0.000 0.000 0.000) 0.000 6.315 ( -0.000 0.000 0.000) 0.000 6.503 ( -0.000 0.000 -0.000) 0.000 6.525 ( 0.000 -0.000 0.000) 0.000 6.568 ( -0.000 0.000 -0.000) 0.000 6.905 ( 0.000 0.000 -0.000) 0.000 6.936 ( -0.000 0.000 0.000) 0.000 7.525 ( -0.000 0.000 0.000) 0.000 7.617 ( -0.000 -0.000 0.000) 0.000 10.491 ( -0.000 0.000 0.000) 0.000 10.532 ( -0.000 0.000 0.000) 0.000 11.608 ( -0.000 0.000 0.000) 0.000 11.644 ( -0.000 0.000 -0.000) 0.000 14.141 ( -0.000 0.000 0.000) 0.000 14.186 ( -0.000 0.000 0.000) 0.000 14.300 ( -0.000 -0.000 0.000) 0.000 14.363 ( -0.000 0.000 0.000) 0.000 15.033 ( -0.000 0.000 0.000) 0.000 15.210 ( -0.000 0.000 0.000) 0.000 23.420 ( -0.000 0.000 0.000) 0.000 23.422 ( -0.000 0.000 -0.000) 0.000 25.249 ( -0.000 0.000 0.000) 0.000 25.264 ( -0.000 -0.000 0.000) 0.000 25.498 ( -0.000 0.000 0.000) 0.000 25.704 ( -0.000 0.000 0.000) 0.000 27.009 ( -0.000 0.000 -0.000) 0.000 27.025 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 86 (39/47) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -1.136 -0.000 -6.279) 6.381 0.837 ( 1.975 0.000 7.777) 8.024 0.916 ( 3.779 0.000 -3.593) 5.215 0.946 ( 0.222 0.000 -10.741) 10.743 0.996 ( 10.019 0.000 -4.822) 11.119 1.119 ( 4.516 0.000 13.546) 14.279 1.211 ( 3.606 0.000 -1.105) 3.771 1.243 ( 0.908 0.000 -1.343) 1.621 1.314 ( 0.280 0.000 1.264) 1.295 1.472 ( -0.778 -0.000 -2.191) 2.325 1.474 ( -0.893 -0.000 -1.368) 1.633 1.530 ( 1.492 0.000 1.588) 2.179 1.571 ( -2.118 -0.000 3.030) 3.697 1.599 ( 3.088 0.000 -0.664) 3.159 1.651 ( 2.819 0.000 -5.539) 6.215 1.664 ( 1.937 0.000 -1.420) 2.402 1.753 ( 0.627 0.000 2.495) 2.572 1.810 ( -1.217 -0.000 -1.370) 1.833 1.849 ( 5.289 0.000 -6.332) 8.250 1.890 ( -4.233 -0.000 2.759) 5.052 1.918 ( -5.332 -0.000 -0.433) 5.350 1.966 ( 0.050 0.000 2.143) 2.143 2.098 ( -5.029 -0.000 0.722) 5.081 2.115 ( -2.542 -0.000 2.260) 3.401 2.154 ( -0.658 -0.000 0.350) 0.745 2.197 ( -4.066 -0.000 1.219) 4.245 2.245 ( -1.019 -0.000 4.574) 4.686 2.251 ( 1.638 0.000 5.162) 5.416 2.264 ( 3.135 0.000 0.232) 3.143 2.324 ( -1.929 -0.000 4.045) 4.481 2.347 ( -2.999 -0.000 2.625) 3.986 2.352 ( 1.976 0.000 -6.186) 6.494 2.391 ( 4.641 0.000 4.172) 6.241 2.495 ( 2.768 0.000 -4.533) 5.311 2.558 ( 1.616 0.000 -2.537) 3.008 2.596 ( -2.566 -0.000 -7.977) 8.379 2.605 ( -1.908 -0.000 -1.838) 2.650 2.663 ( -1.189 -0.000 2.012) 2.337 2.715 ( 0.051 0.000 -1.199) 1.200 2.786 ( -0.393 -0.000 -7.804) 7.814 2.821 ( -1.339 -0.000 2.553) 2.882 2.899 ( -1.050 -0.000 4.038) 4.172 2.931 ( 2.653 0.000 -1.766) 3.187 2.981 ( 0.327 0.000 2.541) 2.562 3.058 ( -0.795 -0.000 2.950) 3.055 3.072 ( -2.556 -0.000 1.837) 3.147 3.111 ( -1.499 -0.000 -0.791) 1.694 3.115 ( 2.623 0.000 -0.019) 2.623 3.151 ( -1.236 -0.000 -1.561) 1.991 3.196 ( -0.001 -0.000 3.762) 3.762 3.221 ( -2.609 -0.000 -1.157) 2.854 3.302 ( 1.329 0.000 1.613) 2.090 3.370 ( -1.877 -0.000 1.432) 2.361 3.443 ( 1.929 0.000 -1.906) 2.712 3.479 ( -0.615 -0.000 -3.473) 3.527 3.529 ( 4.130 0.000 -3.061) 5.141 3.720 ( -1.688 -0.000 -0.994) 1.959 3.882 ( 0.319 0.000 1.296) 1.334 3.890 ( -1.716 -0.000 4.786) 5.085 3.915 ( 3.124 0.000 -0.696) 3.201 4.135 ( 1.995 0.000 -4.034) 4.500 4.160 ( -1.673 -0.000 0.722) 1.822 4.175 ( -0.535 -0.000 0.795) 0.958 4.386 ( 1.579 0.000 1.364) 2.087 4.440 ( -3.184 -0.000 3.972) 5.090 4.528 ( 1.170 0.000 -1.080) 1.592 4.687 ( 1.536 0.000 -2.596) 3.017 4.865 ( -2.422 -0.000 2.086) 3.197 5.571 ( 1.631 0.000 1.109) 1.972 5.584 ( 2.486 0.000 -1.280) 2.797 6.270 ( 1.383 0.000 4.689) 4.888 6.406 ( 5.052 0.000 5.283) 7.310 6.651 ( -5.279 -0.000 -1.134) 5.399 6.775 ( -4.158 -0.000 -2.872) 5.053 6.845 ( -0.415 -0.000 6.325) 6.338 6.882 ( 0.674 0.000 -4.746) 4.794 7.475 ( 0.940 0.000 -4.419) 4.518 7.740 ( -6.109 -0.000 -2.996) 6.804 10.493 ( 0.936 0.000 -3.927) 4.037 10.529 ( -0.571 -0.000 3.863) 3.905 11.612 ( 4.375 0.000 -5.883) 7.331 11.614 ( -1.606 -0.000 4.229) 4.524 14.141 ( 0.361 0.000 -0.594) 0.695 14.185 ( 0.890 0.000 0.263) 0.928 14.252 ( 1.240 0.000 1.622) 2.041 14.368 ( 0.256 0.000 3.105) 3.116 15.029 ( -0.950 -0.000 2.984) 3.132 15.210 ( 0.117 0.000 -5.287) 5.288 23.419 ( 0.019 0.000 -0.323) 0.323 23.423 ( -0.133 -0.000 0.267) 0.298 25.204 ( 1.394 0.000 -0.288) 1.423 25.324 ( -0.027 -0.000 3.468) 3.468 25.545 ( 0.994 0.000 1.084) 1.471 25.554 ( 3.771 0.000 0.826) 3.861 27.056 ( -4.047 -0.000 -10.261) 11.031 27.145 ( -7.021 -0.000 2.945) 7.614 ======================= Grid point 87 (40/47) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -0.512 0.881 0.395) 1.093 0.844 ( -2.097 -0.830 -2.997) 3.751 0.876 ( 0.066 1.598 2.487) 2.957 0.983 ( 7.352 8.268 -4.633) 11.996 1.157 ( 5.154 -2.360 -1.532) 5.872 1.213 ( -2.320 0.232 7.497) 7.851 1.252 ( 2.665 -0.230 2.176) 3.448 1.305 ( 2.755 -2.978 -2.842) 4.953 1.363 ( 5.359 -1.723 4.109) 6.969 1.422 ( -1.373 1.554 0.889) 2.256 1.482 ( -0.114 -1.632 0.538) 1.722 1.514 ( -4.221 1.776 -4.426) 6.368 1.550 ( -0.341 -1.354 1.080) 1.765 1.635 ( 2.091 -0.994 -1.026) 2.532 1.655 ( -0.381 0.687 -2.168) 2.306 1.718 ( 2.223 2.096 -0.120) 3.058 1.743 ( -2.926 -1.804 -2.040) 3.997 1.802 ( 0.589 -0.581 0.381) 0.911 1.839 ( -2.118 -1.263 5.866) 6.363 1.863 ( -1.548 -1.661 -0.982) 2.474 1.923 ( 4.817 -0.505 -5.126) 7.052 1.949 ( -2.909 -0.304 0.734) 3.015 1.999 ( -2.152 -1.979 -2.770) 4.028 2.080 ( -2.285 0.652 2.544) 3.481 2.126 ( -2.198 0.904 0.795) 2.506 2.160 ( -1.826 -2.524 1.048) 3.287 2.210 ( -5.948 0.108 3.997) 7.167 2.244 ( 0.299 0.320 1.845) 1.896 2.292 ( -0.063 1.332 -0.744) 1.527 2.335 ( -0.463 -0.884 -0.627) 1.179 2.356 ( 2.613 -0.141 -3.878) 4.679 2.381 ( 0.993 0.607 5.289) 5.416 2.489 ( 0.060 0.603 -2.038) 2.126 2.522 ( 2.318 2.133 -4.203) 5.253 2.557 ( 6.649 2.873 3.055) 7.861 2.587 ( 0.975 0.522 -3.211) 3.396 2.612 ( 3.257 -1.030 0.807) 3.510 2.661 ( 1.796 -2.089 1.512) 3.142 2.714 ( -2.832 -1.655 0.220) 3.288 2.750 ( 0.896 0.790 -7.456) 7.551 2.809 ( -1.518 0.348 -0.030) 1.557 2.916 ( -1.778 3.973 -0.933) 4.451 2.923 ( 1.013 -0.851 4.585) 4.772 2.991 ( 1.205 1.039 1.234) 2.014 3.021 ( 2.052 2.487 2.073) 3.834 3.054 ( -0.574 1.910 2.053) 2.862 3.069 ( -2.232 2.458 1.746) 3.751 3.137 ( -1.285 -1.595 -0.501) 2.109 3.159 ( 0.176 -4.202 -0.164) 4.209 3.187 ( -2.374 -1.927 0.097) 3.059 3.248 ( -0.471 -4.722 1.257) 4.909 3.319 ( -0.168 0.723 0.741) 1.049 3.364 ( 0.941 0.037 -0.183) 0.959 3.420 ( -0.859 0.003 -3.435) 3.541 3.471 ( 2.601 1.515 -4.744) 5.618 3.541 ( 0.557 3.370 -0.641) 3.475 3.725 ( -0.015 -3.871 -2.885) 4.828 3.862 ( -1.276 1.775 3.677) 4.278 3.895 ( -0.247 -0.247 -0.285) 0.451 3.969 ( 1.583 -1.708 0.821) 2.469 4.102 ( -2.268 2.673 0.890) 3.617 4.164 ( 0.419 -1.363 -2.998) 3.320 4.174 ( -0.278 -0.667 1.267) 1.458 4.379 ( -1.754 1.067 2.778) 3.454 4.437 ( -0.517 -1.689 2.506) 3.066 4.555 ( 3.091 1.681 -1.581) 3.857 4.697 ( 0.242 -0.713 -1.757) 1.912 4.807 ( -3.304 0.939 1.063) 3.595 5.602 ( 2.030 1.256 -0.178) 2.393 5.634 ( 2.610 -0.963 -0.031) 2.782 6.300 ( -0.819 -0.785 2.842) 3.060 6.486 ( 1.911 -0.302 3.702) 4.177 6.550 ( -4.713 0.574 -0.056) 4.748 6.623 ( -5.638 3.584 -5.967) 8.958 6.889 ( 0.430 -1.424 4.951) 5.170 6.905 ( 2.783 -1.589 -5.507) 6.372 7.516 ( 2.758 -0.430 0.250) 2.802 7.618 ( -5.735 0.027 -0.571) 5.764 10.495 ( 1.251 0.226 -3.078) 3.330 10.536 ( -0.364 0.226 2.846) 2.878 11.602 ( -1.982 -0.256 4.363) 4.799 11.652 ( 3.114 0.397 -5.581) 6.403 14.148 ( 0.770 0.383 -0.221) 0.888 14.194 ( 0.575 0.486 -0.401) 0.853 14.286 ( 1.163 -0.796 0.690) 1.570 14.362 ( -1.480 -0.082 1.115) 1.855 15.045 ( 0.581 0.773 4.312) 4.419 15.191 ( -0.239 -1.149 -3.775) 3.953 23.419 ( 0.142 -0.020 -0.309) 0.340 23.422 ( -0.082 0.011 0.251) 0.264 25.223 ( 0.503 -0.681 -0.322) 0.906 25.306 ( -1.990 1.537 2.097) 3.274 25.533 ( 1.466 3.289 0.159) 3.604 25.647 ( 1.288 -4.408 0.180) 4.596 26.991 ( 1.125 -0.565 -8.270) 8.365 27.049 ( -5.179 0.900 5.239) 7.422 ======================= Grid point 88 (41/47) ======================= q-point: (-0.50 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 2.234 0.646 6.019) 6.453 0.830 ( -0.685 5.496 3.159) 6.377 0.851 ( 1.868 -1.737 -3.995) 4.740 0.962 ( -1.693 4.358 0.503) 4.702 1.123 ( -6.725 3.855 4.664) 9.046 1.207 ( -1.619 1.270 3.366) 3.946 1.257 ( 1.261 -0.010 0.925) 1.564 1.319 ( -5.400 7.925 -9.377) 13.412 1.383 ( 3.950 0.406 -0.804) 4.051 1.440 ( 2.015 0.300 -1.328) 2.432 1.494 ( 2.801 -1.915 1.576) 3.741 1.548 ( 3.293 -2.918 1.465) 4.637 1.589 ( -0.366 -5.134 -1.154) 5.275 1.603 ( -2.145 -0.002 2.192) 3.067 1.684 ( -1.751 -0.444 -1.764) 2.525 1.699 ( 2.591 -2.217 0.523) 3.450 1.743 ( 1.432 0.976 0.186) 1.743 1.799 ( -0.690 -1.951 -3.092) 3.721 1.834 ( -1.500 -0.917 2.055) 2.705 1.907 ( 1.149 0.232 3.159) 3.369 1.910 ( -0.363 -1.496 2.758) 3.158 1.982 ( 1.826 1.247 0.133) 2.215 2.019 ( -0.967 -1.251 1.152) 1.956 2.053 ( -0.552 0.292 1.183) 1.338 2.097 ( -1.437 -1.368 2.291) 3.031 2.148 ( -2.773 -1.299 0.240) 3.071 2.194 ( 0.218 -5.833 -1.686) 6.075 2.250 ( -0.082 -1.768 -5.286) 5.574 2.269 ( -1.636 2.882 -0.389) 3.337 2.282 ( -1.220 -0.695 2.336) 2.725 2.376 ( -1.229 1.268 -1.100) 2.081 2.420 ( 5.384 1.254 -0.725) 5.575 2.471 ( -1.837 1.985 2.195) 3.483 2.530 ( 2.015 1.876 -4.360) 5.156 2.541 ( -0.575 3.183 -1.469) 3.552 2.612 ( 0.623 -1.459 3.488) 3.832 2.642 ( -2.735 1.930 -0.946) 3.479 2.660 ( 1.273 2.958 -1.412) 3.516 2.698 ( -1.014 0.218 -1.760) 2.043 2.752 ( 1.983 -0.648 1.310) 2.463 2.821 ( 3.628 -2.669 -2.547) 5.175 2.899 ( 1.744 0.365 -1.789) 2.525 2.957 ( 0.720 1.812 0.488) 2.010 3.005 ( 1.156 4.256 -0.766) 4.476 3.011 ( -0.352 0.518 2.360) 2.442 3.042 ( 1.107 1.064 3.455) 3.781 3.077 ( 2.326 1.054 1.273) 2.853 3.158 ( 1.292 -4.816 0.574) 5.019 3.175 ( -0.451 -1.809 -0.358) 1.899 3.198 ( 0.680 -0.900 1.637) 1.988 3.268 ( -1.645 -1.824 -0.265) 2.471 3.319 ( -0.979 -2.859 0.262) 3.033 3.368 ( -0.223 0.900 -0.678) 1.148 3.409 ( 0.294 -0.587 -2.769) 2.846 3.477 ( -1.721 3.233 1.131) 3.833 3.493 ( 2.577 2.968 -2.583) 4.703 3.757 ( 1.128 -3.195 -4.105) 5.323 3.847 ( -0.931 0.103 2.645) 2.806 3.886 ( -0.054 0.174 -1.921) 1.929 3.999 ( -1.220 0.185 1.069) 1.632 4.049 ( -0.721 0.440 1.903) 2.082 4.150 ( -2.299 -1.245 -0.309) 2.632 4.185 ( -0.325 -0.794 0.677) 1.093 4.344 ( -2.783 0.101 1.714) 3.271 4.471 ( 2.004 -0.881 0.062) 2.190 4.569 ( 2.474 3.214 -1.396) 4.289 4.692 ( -1.527 -0.762 0.370) 1.746 4.754 ( -3.372 -0.719 1.003) 3.590 5.611 ( 1.720 2.267 -0.756) 2.944 5.679 ( 2.076 0.876 0.213) 2.263 6.268 ( -3.785 -0.598 -1.823) 4.244 6.453 ( -5.979 1.921 -4.092) 7.496 6.518 ( -1.177 -2.842 4.555) 5.497 6.547 ( 0.873 -2.464 -1.614) 3.072 6.926 ( 0.322 0.525 6.241) 6.271 6.953 ( 4.482 -1.042 -7.607) 8.891 7.499 ( -2.755 1.200 1.956) 3.586 7.616 ( 0.995 -4.037 1.340) 4.368 10.500 ( 1.047 0.581 -1.331) 1.791 10.536 ( -0.186 0.572 0.984) 1.154 11.593 ( -2.086 -0.234 5.501) 5.888 11.655 ( 1.251 1.079 -5.663) 5.899 14.157 ( 1.114 0.836 0.306) 1.426 14.196 ( 0.821 0.604 -0.926) 1.377 14.295 ( -0.912 0.546 0.274) 1.098 14.342 ( -1.411 -0.848 -0.857) 1.856 15.060 ( 1.298 1.634 2.031) 2.912 15.197 ( -0.207 -1.857 -0.193) 1.878 23.421 ( 0.143 0.031 -0.094) 0.174 23.423 ( 0.060 0.002 0.063) 0.087 25.229 ( -0.985 -1.195 -0.434) 1.608 25.256 ( -2.379 1.479 1.219) 3.055 25.530 ( 1.611 2.512 0.750) 3.077 25.684 ( -0.192 -1.511 -3.008) 3.371 27.009 ( -0.804 -0.905 5.227) 5.365 27.025 ( 2.538 -2.717 -3.436) 5.063 ======================= Grid point 89 (42/47) ======================= q-point: (-0.33 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.792 4.792 6.359) 8.001 0.819 ( -3.126 6.226 -3.229) 7.678 0.826 ( 1.051 -0.419 8.194) 8.272 0.896 ( -2.248 -2.580 1.865) 3.898 0.984 ( -3.542 3.676 2.194) 5.556 1.095 ( -4.146 6.866 -12.571) 14.912 1.183 ( -1.720 -0.122 4.715) 5.020 1.285 ( -0.115 1.974 -2.072) 2.864 1.408 ( 2.625 2.154 0.770) 3.482 1.467 ( -0.035 -0.373 2.279) 2.309 1.503 ( -0.275 -0.568 -1.217) 1.371 1.590 ( 1.784 0.212 -0.481) 1.860 1.625 ( -0.023 3.917 -1.331) 4.137 1.630 ( -0.215 -0.901 -1.871) 2.087 1.653 ( 0.878 0.312 1.577) 1.832 1.727 ( -0.895 -1.861 3.155) 3.770 1.765 ( 0.320 0.403 -1.295) 1.393 1.789 ( -0.712 2.434 -2.542) 3.590 1.887 ( 2.435 -3.909 2.911) 5.448 1.905 ( -1.760 2.790 8.579) 9.192 1.947 ( 1.100 -1.077 1.659) 2.264 1.964 ( -0.464 0.180 0.076) 0.504 2.017 ( -1.712 -1.423 0.529) 2.288 2.043 ( -0.533 0.606 -3.075) 3.180 2.125 ( -1.125 -1.403 -1.389) 2.273 2.145 ( 1.087 -3.268 3.680) 5.041 2.171 ( -2.419 -0.938 -7.907) 8.322 2.219 ( -0.032 0.074 -4.046) 4.047 2.296 ( 1.912 -2.826 -4.155) 5.376 2.320 ( 3.045 -1.055 1.002) 3.375 2.341 ( -1.629 -1.395 2.698) 3.447 2.416 ( -0.536 0.964 1.828) 2.134 2.486 ( 1.472 1.365 0.454) 2.058 2.505 ( 1.374 2.160 0.861) 2.701 2.542 ( 0.064 -2.126 -2.274) 3.113 2.574 ( -0.136 1.943 1.081) 2.227 2.631 ( -0.279 -1.036 -0.102) 1.078 2.692 ( -0.507 -0.584 -0.036) 0.774 2.719 ( 4.621 0.487 3.997) 6.129 2.771 ( 0.624 -0.857 0.027) 1.060 2.832 ( -3.012 -1.382 -4.234) 5.377 2.906 ( 0.031 1.261 -0.149) 1.270 2.938 ( 0.605 1.500 0.576) 1.716 2.993 ( 2.715 3.178 -0.887) 4.273 3.029 ( 1.190 0.335 0.669) 1.406 3.079 ( 0.119 0.618 1.062) 1.234 3.102 ( 1.219 -1.659 -0.195) 2.068 3.176 ( -1.267 -0.194 0.186) 1.295 3.201 ( 2.039 1.678 -0.071) 2.641 3.242 ( -0.049 0.288 0.865) 0.913 3.289 ( -2.502 1.187 -4.058) 4.913 3.303 ( 1.003 -4.302 1.474) 4.657 3.343 ( 0.344 -0.350 1.493) 1.572 3.411 ( -0.049 3.828 1.593) 4.147 3.428 ( 0.030 -1.625 1.397) 2.144 3.484 ( -0.036 2.741 -2.681) 3.835 3.806 ( 3.276 -2.184 -4.101) 5.685 3.846 ( -0.683 -0.037 2.104) 2.213 3.878 ( 1.029 0.514 -2.446) 2.703 3.947 ( -2.468 2.142 2.799) 4.302 4.077 ( 0.033 -2.651 0.008) 2.652 4.117 ( -3.380 -1.991 0.839) 4.012 4.196 ( 1.646 -0.236 -1.571) 2.288 4.297 ( -4.004 -0.671 1.874) 4.472 4.519 ( 3.444 0.215 -1.731) 3.860 4.564 ( 1.862 2.962 -0.966) 3.629 4.665 ( -2.498 -0.807 0.780) 2.738 4.714 ( -4.137 -2.447 1.365) 4.996 5.612 ( 2.016 2.949 -0.095) 3.573 5.677 ( 0.194 3.237 -0.954) 3.380 6.205 ( -2.240 -0.468 -1.788) 2.904 6.305 ( -6.649 1.005 -3.917) 7.782 6.582 ( 0.378 -5.659 3.181) 6.503 6.599 ( 0.701 -4.928 -0.576) 5.011 6.945 ( -0.080 2.310 7.742) 8.080 6.990 ( 3.348 0.636 -10.636) 11.168 7.511 ( 3.323 -1.811 5.181) 6.416 7.681 ( -1.431 -6.294 0.961) 6.526 10.505 ( 0.425 0.734 0.970) 1.289 10.526 ( -0.081 0.691 -1.203) 1.390 11.584 ( -1.782 0.581 6.130) 6.410 11.626 ( 0.076 1.123 -6.032) 6.137 14.172 ( 1.652 1.247 0.646) 2.168 14.206 ( 1.876 0.748 -0.898) 2.210 14.252 ( -2.260 1.657 -0.295) 2.817 14.309 ( -2.989 -0.414 -1.614) 3.422 15.091 ( 3.751 0.916 0.298) 3.872 15.205 ( -1.866 -1.290 1.980) 3.011 23.422 ( 0.067 0.066 0.203) 0.223 23.424 ( 0.107 0.014 -0.203) 0.230 25.203 ( -1.374 0.876 0.239) 1.647 25.222 ( -2.065 -1.146 -0.307) 2.381 25.538 ( 1.864 2.735 2.023) 3.879 25.643 ( -1.873 2.323 -4.658) 5.532 27.077 ( 1.718 -4.620 7.762) 9.195 27.113 ( 3.389 -5.794 -4.197) 7.917 ======================= Grid point 90 (43/47) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 1.458 2.981 -10.626) 11.132 0.698 ( -1.458 2.981 10.626) 11.132 0.872 ( -0.375 3.112 -7.137) 7.795 0.872 ( 0.375 3.112 7.137) 7.795 0.977 ( 1.969 -2.508 -6.219) 6.988 0.977 ( -1.969 -2.508 6.219) 6.988 1.211 ( -3.052 0.126 -3.394) 4.566 1.211 ( 3.052 0.126 3.394) 4.566 1.429 ( 0.585 3.836 -2.599) 4.670 1.429 ( -0.585 3.836 2.599) 4.670 1.527 ( -3.256 3.262 -1.266) 4.780 1.527 ( 3.256 3.262 1.266) 4.780 1.604 ( 0.368 2.252 -0.378) 2.313 1.604 ( -0.368 2.252 0.378) 2.313 1.692 ( -0.782 2.762 -5.921) 6.580 1.692 ( 0.782 2.762 5.921) 6.580 1.747 ( -0.685 -0.303 -3.085) 3.174 1.747 ( 0.685 -0.303 3.085) 3.174 1.884 ( -1.067 4.540 -7.874) 9.151 1.884 ( 1.067 4.540 7.874) 9.151 2.002 ( -0.052 -3.518 -1.343) 3.766 2.002 ( 0.052 -3.518 1.343) 3.766 2.014 ( -1.858 -2.422 -3.597) 4.718 2.014 ( 1.858 -2.422 3.597) 4.718 2.140 ( 0.029 -2.063 -2.356) 3.131 2.140 ( -0.029 -2.063 2.356) 3.131 2.212 ( 0.162 -1.647 -5.303) 5.555 2.212 ( -0.162 -1.647 5.303) 5.555 2.314 ( -0.329 1.155 -2.949) 3.185 2.314 ( 0.329 1.155 2.949) 3.185 2.429 ( -2.056 -2.836 -1.578) 3.842 2.429 ( 2.056 -2.836 1.578) 3.842 2.487 ( 0.170 0.118 -0.639) 0.671 2.487 ( -0.170 0.118 0.639) 0.671 2.577 ( -0.122 -1.575 -2.370) 2.848 2.577 ( 0.122 -1.575 2.370) 2.848 2.658 ( -1.384 0.402 -3.574) 3.854 2.658 ( 1.384 0.402 3.574) 3.854 2.775 ( -2.457 -1.112 -1.801) 3.243 2.775 ( 2.457 -1.112 1.801) 3.243 2.859 ( -1.950 -0.903 -6.402) 6.753 2.859 ( 1.950 -0.903 6.402) 6.753 2.979 ( -3.171 2.358 -3.460) 5.252 2.979 ( 3.171 2.358 3.460) 5.252 3.014 ( -2.436 1.849 -1.718) 3.508 3.014 ( 2.436 1.849 1.718) 3.508 3.149 ( 0.045 -0.216 -1.183) 1.203 3.149 ( -0.045 -0.216 1.183) 1.203 3.210 ( -0.889 1.465 -1.893) 2.553 3.210 ( 0.889 1.465 1.893) 2.553 3.291 ( -0.898 -0.568 -0.719) 1.283 3.291 ( 0.898 -0.568 0.719) 1.283 3.398 ( -1.088 1.757 -0.581) 2.146 3.398 ( 1.088 1.757 0.581) 2.146 3.437 ( 1.653 -1.334 -1.720) 2.733 3.437 ( -1.653 -1.334 1.720) 2.733 3.843 ( 0.260 0.285 -1.960) 1.998 3.843 ( -0.260 0.285 1.960) 1.998 3.897 ( -0.718 1.130 -1.789) 2.235 3.897 ( 0.718 1.130 1.789) 2.235 4.106 ( -0.029 -2.609 -3.191) 4.122 4.106 ( 0.029 -2.609 3.191) 4.122 4.242 ( 2.999 -0.527 -2.921) 4.219 4.242 ( -2.999 -0.527 2.921) 4.219 4.555 ( 0.466 0.946 -1.291) 1.667 4.555 ( -0.466 0.946 1.291) 1.667 4.674 ( -1.051 -2.332 -0.847) 2.695 4.674 ( 1.051 -2.332 0.847) 2.695 5.609 ( -1.724 4.384 -0.682) 4.760 5.609 ( 1.724 4.384 0.682) 4.760 6.203 ( 0.017 0.247 -3.046) 3.056 6.203 ( -0.017 0.247 3.046) 3.056 6.665 ( 0.714 -6.500 -2.598) 7.036 6.665 ( -0.714 -6.500 2.598) 7.036 6.946 ( 0.310 3.695 -9.013) 9.746 6.946 ( -0.310 3.695 9.013) 9.746 7.684 ( -6.568 -6.295 -1.487) 9.218 7.684 ( 6.568 -6.295 1.487) 9.218 10.510 ( 0.620 0.295 -4.189) 4.245 10.510 ( -0.620 0.295 4.189) 4.245 11.585 ( 0.111 0.938 -5.923) 5.998 11.585 ( -0.111 0.938 5.923) 5.998 14.187 ( -1.501 2.313 -0.373) 2.782 14.187 ( 1.501 2.313 0.373) 2.782 14.246 ( -2.893 0.010 0.401) 2.921 14.246 ( 2.893 0.010 -0.401) 2.921 15.166 ( 2.283 -0.254 -2.262) 3.224 15.166 ( -2.283 -0.254 2.262) 3.224 23.423 ( 0.033 0.036 -0.339) 0.343 23.423 ( -0.033 0.036 0.339) 0.343 25.195 ( -0.991 -0.035 -0.559) 1.138 25.195 ( 0.991 -0.035 0.559) 1.138 25.549 ( -1.161 3.591 -4.133) 5.597 25.549 ( 1.161 3.591 4.133) 5.597 27.201 ( -0.337 -7.023 -3.797) 7.991 27.201 ( 0.337 -7.023 3.797) 7.991 ======================= Grid point 94 (44/47) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.705 0.000 7.217) 7.251 0.811 ( 0.430 0.000 -2.585) 2.621 0.903 ( 1.234 0.000 1.825) 2.203 1.147 ( -2.908 -0.000 -1.035) 3.086 1.185 ( -1.204 -0.000 3.006) 3.238 1.221 ( 7.965 0.000 -1.107) 8.041 1.252 ( -0.232 -0.000 -0.825) 0.857 1.281 ( 1.132 0.000 1.170) 1.628 1.429 ( 1.982 0.000 -2.148) 2.923 1.449 ( -2.192 -0.000 -2.490) 3.318 1.472 ( 1.636 0.000 4.892) 5.158 1.485 ( -6.908 -0.000 -3.000) 7.532 1.550 ( 6.334 0.000 4.240) 7.622 1.573 ( -6.910 -0.000 0.702) 6.945 1.662 ( 1.490 0.000 -2.913) 3.272 1.677 ( 1.520 0.000 0.921) 1.777 1.775 ( -3.158 -0.000 -2.409) 3.971 1.807 ( 0.830 0.000 -0.015) 0.830 1.835 ( 0.530 0.000 4.673) 4.703 1.857 ( 2.160 0.000 0.351) 2.188 1.902 ( -0.157 -0.000 5.810) 5.812 1.974 ( 2.034 0.000 -4.399) 4.846 1.997 ( 5.703 0.000 -4.016) 6.975 2.062 ( -1.473 -0.000 2.970) 3.315 2.076 ( -3.252 -0.000 -0.068) 3.252 2.113 ( -2.943 -0.000 1.364) 3.244 2.127 ( -4.689 -0.000 4.273) 6.344 2.233 ( -2.048 -0.000 -10.553) 10.749 2.286 ( -0.696 -0.000 4.474) 4.528 2.323 ( 0.543 0.000 0.096) 0.551 2.394 ( -1.532 -0.000 1.045) 1.854 2.425 ( 5.330 0.000 1.141) 5.451 2.486 ( -0.462 -0.000 -0.235) 0.519 2.534 ( -0.553 -0.000 -2.589) 2.648 2.580 ( -1.524 -0.000 2.327) 2.782 2.620 ( 2.266 0.000 -5.405) 5.861 2.642 ( -0.519 -0.000 0.199) 0.556 2.692 ( 0.139 0.000 -4.308) 4.311 2.753 ( 3.110 0.000 -5.779) 6.563 2.758 ( 4.309 0.000 3.434) 5.510 2.780 ( -2.968 -0.000 2.093) 3.632 2.921 ( 0.290 0.000 -1.643) 1.668 2.975 ( 1.982 0.000 3.457) 3.985 3.010 ( 0.978 0.000 0.237) 1.006 3.055 ( 0.981 0.000 4.772) 4.872 3.069 ( -0.753 -0.000 -0.735) 1.052 3.086 ( 0.046 0.000 1.565) 1.566 3.115 ( 0.417 0.000 -1.929) 1.974 3.137 ( 2.719 0.000 0.544) 2.773 3.174 ( 1.375 0.000 4.019) 4.248 3.202 ( -1.945 -0.000 1.999) 2.789 3.305 ( -1.242 -0.000 -0.270) 1.271 3.387 ( 1.141 0.000 -1.848) 2.172 3.391 ( -0.392 -0.000 -2.678) 2.706 3.512 ( 3.768 0.000 -5.268) 6.477 3.544 ( -1.910 -0.000 -0.861) 2.095 3.707 ( 2.565 0.000 -4.201) 4.922 3.865 ( -1.588 -0.000 3.557) 3.895 3.877 ( -1.059 -0.000 0.084) 1.063 3.985 ( 0.891 0.000 0.336) 0.952 4.073 ( -3.163 -0.000 1.852) 3.666 4.126 ( -2.741 -0.000 -1.264) 3.018 4.176 ( 0.202 0.000 0.977) 0.998 4.349 ( -3.487 -0.000 2.803) 4.474 4.459 ( 2.890 0.000 -0.113) 2.892 4.611 ( 2.203 0.000 0.159) 2.209 4.685 ( -0.321 -0.000 -0.855) 0.914 4.745 ( -4.435 -0.000 0.887) 4.523 5.662 ( 2.529 0.000 0.204) 2.537 5.666 ( 2.324 0.000 -0.878) 2.485 6.257 ( -4.090 -0.000 0.620) 4.136 6.480 ( -8.051 -0.000 -3.455) 8.761 6.489 ( -2.584 -0.000 2.748) 3.772 6.518 ( 0.679 0.000 -2.878) 2.957 6.927 ( 0.967 0.000 7.856) 7.915 6.938 ( 4.836 0.000 -8.146) 9.474 7.528 ( -4.189 -0.000 2.331) 4.794 7.552 ( 1.138 0.000 -0.238) 1.163 10.509 ( 1.737 0.000 -3.017) 3.481 10.544 ( -0.361 -0.000 2.568) 2.593 11.591 ( -1.745 -0.000 5.829) 6.084 11.668 ( 1.567 0.000 -6.446) 6.633 14.169 ( 1.296 0.000 0.263) 1.323 14.204 ( 0.776 0.000 -1.280) 1.496 14.298 ( 0.258 0.000 0.256) 0.363 14.332 ( -2.057 -0.000 0.256) 2.072 15.090 ( 0.657 0.000 6.142) 6.177 15.163 ( 0.299 0.000 -4.320) 4.331 23.421 ( 0.254 0.000 -0.364) 0.444 23.423 ( -0.010 -0.000 0.305) 0.306 25.215 ( -0.743 -0.000 -0.379) 0.834 25.277 ( -3.141 -0.000 1.872) 3.656 25.585 ( 0.942 0.000 1.794) 2.027 25.634 ( 1.813 0.000 -3.500) 3.941 26.987 ( 2.632 0.000 -6.512) 7.024 27.006 ( -3.198 -0.000 6.598) 7.332 ======================= Grid point 95 (45/47) ======================= q-point: (-0.50 0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.910 -1.324 9.470) 9.605 0.817 ( 0.427 -2.254 -5.013) 5.513 0.921 ( 3.014 5.111 -0.093) 5.934 1.026 ( -2.278 9.678 0.091) 9.942 1.122 ( -2.183 5.781 2.995) 6.867 1.212 ( -0.039 4.214 3.399) 5.414 1.273 ( -6.122 6.175 -6.649) 10.946 1.332 ( -1.356 2.713 -1.276) 3.291 1.375 ( 0.773 -4.018 5.223) 6.635 1.416 ( 2.107 -5.235 2.527) 6.183 1.482 ( -0.255 -0.177 0.305) 0.435 1.515 ( 3.074 -6.460 -3.311) 7.883 1.538 ( -1.804 -5.010 -0.450) 5.344 1.650 ( -3.017 -0.316 -1.136) 3.239 1.690 ( 2.751 0.396 -2.685) 3.865 1.704 ( 0.999 0.306 0.782) 1.305 1.752 ( 4.319 -0.390 1.336) 4.537 1.797 ( 0.181 -1.374 0.391) 1.440 1.841 ( 1.433 2.019 1.853) 3.092 1.895 ( 0.266 -1.004 2.949) 3.127 1.961 ( 1.476 1.865 2.036) 3.131 2.004 ( -1.522 0.760 -0.353) 1.737 2.013 ( 1.097 0.871 -0.489) 1.483 2.045 ( -1.700 -0.007 -0.152) 1.707 2.077 ( 0.106 -2.355 2.613) 3.519 2.095 ( -1.474 -2.204 1.144) 2.888 2.118 ( 0.530 -6.797 0.454) 6.833 2.162 ( -1.867 -1.715 -6.100) 6.606 2.273 ( 0.153 3.566 -1.794) 3.995 2.328 ( 1.331 1.349 1.583) 2.469 2.352 ( -1.829 0.839 -2.112) 2.917 2.441 ( -3.571 -0.544 1.870) 4.067 2.504 ( -1.716 -0.482 -1.220) 2.160 2.523 ( -0.065 -0.429 -1.016) 1.105 2.540 ( 0.349 0.699 -1.933) 2.085 2.607 ( 0.359 1.571 0.461) 1.676 2.676 ( -1.062 3.754 2.038) 4.401 2.688 ( 0.862 2.039 -0.517) 2.274 2.721 ( 5.442 -1.224 -0.314) 5.587 2.782 ( -0.330 -0.221 1.088) 1.158 2.783 ( -0.020 -0.756 -2.645) 2.752 2.925 ( 1.070 0.582 0.299) 1.254 2.981 ( -0.584 1.447 -3.291) 3.643 3.016 ( -1.084 -1.377 3.082) 3.545 3.056 ( 0.935 1.115 0.401) 1.509 3.094 ( -0.873 0.269 -1.217) 1.521 3.103 ( 2.875 1.598 -0.394) 3.313 3.141 ( -1.391 -0.768 2.041) 2.586 3.179 ( 2.500 -2.670 0.391) 3.679 3.206 ( -0.135 -2.371 -0.247) 2.388 3.269 ( 5.491 -0.203 1.971) 5.837 3.294 ( 0.046 0.137 -1.625) 1.631 3.361 ( -2.684 1.050 3.366) 4.431 3.386 ( -0.459 -1.012 0.124) 1.118 3.501 ( 0.412 2.696 -0.805) 2.843 3.539 ( 1.514 1.161 -4.051) 4.478 3.763 ( 5.386 -1.141 -5.592) 7.848 3.848 ( -1.099 0.845 2.756) 3.085 3.874 ( 0.049 -0.921 0.340) 0.983 3.979 ( -2.300 0.466 -0.007) 2.347 4.038 ( -1.816 -0.633 2.978) 3.545 4.070 ( -3.588 -1.688 -1.051) 4.101 4.192 ( 1.648 -0.047 -0.116) 1.653 4.295 ( -3.913 0.147 1.937) 4.369 4.516 ( 3.926 -0.254 -1.999) 4.413 4.623 ( -0.863 1.386 2.449) 2.943 4.663 ( -1.259 1.210 -0.623) 1.853 4.690 ( -2.300 -0.817 0.388) 2.471 5.672 ( 1.831 2.342 -0.125) 2.976 5.706 ( 0.802 -0.427 -0.920) 1.293 6.197 ( -2.597 -0.250 1.289) 2.910 6.319 ( -7.023 0.255 -5.478) 8.911 6.493 ( -0.414 -2.068 4.230) 4.727 6.525 ( 0.173 -1.734 -2.428) 2.989 6.971 ( 0.307 0.415 6.791) 6.811 6.983 ( 3.695 -0.599 -7.409) 8.301 7.496 ( -0.342 0.256 4.097) 4.119 7.569 ( -1.050 -3.250 -1.558) 3.754 10.522 ( 1.511 0.585 -2.092) 2.646 10.543 ( -0.581 0.595 1.721) 1.911 11.595 ( -1.002 0.314 6.697) 6.779 11.648 ( 0.251 0.665 -6.858) 6.895 14.194 ( 1.691 0.590 0.792) 1.958 14.215 ( 1.416 0.169 -1.552) 2.108 14.284 ( -1.547 0.957 0.289) 1.842 14.300 ( -2.051 -0.420 -0.482) 2.148 15.116 ( 1.343 1.250 3.078) 3.584 15.167 ( -0.204 -1.821 -1.464) 2.345 23.424 ( 0.173 0.035 -0.181) 0.253 23.424 ( 0.045 0.007 0.153) 0.160 25.201 ( -0.716 -0.323 -0.496) 0.929 25.228 ( -2.634 0.586 1.180) 2.945 25.596 ( 1.524 2.275 2.281) 3.564 25.652 ( 0.292 -1.009 -4.096) 4.228 27.007 ( -1.022 -1.540 6.728) 6.977 27.017 ( 2.233 -2.412 -5.367) 6.293 ======================= Grid point 96 (46/47) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -0.834 -2.318 -7.748) 8.130 0.820 ( 0.834 -2.318 7.748) 8.130 0.876 ( 0.531 9.075 -4.820) 10.290 0.876 ( -0.531 9.075 4.820) 10.290 1.070 ( -2.415 7.989 -8.677) 12.039 1.070 ( 2.415 7.989 8.677) 12.039 1.227 ( -3.345 1.382 -3.404) 4.968 1.227 ( 3.345 1.382 3.404) 4.968 1.474 ( 1.418 0.301 -3.458) 3.749 1.474 ( -1.418 0.301 3.458) 3.749 1.524 ( -4.121 -3.332 -3.226) 6.204 1.524 ( 4.121 -3.332 3.226) 6.204 1.610 ( -1.444 -3.840 -0.541) 4.138 1.610 ( 1.444 -3.840 0.541) 4.138 1.710 ( 1.231 0.996 -3.648) 3.977 1.710 ( -1.231 0.996 3.648) 3.977 1.785 ( 2.689 1.743 -2.003) 3.779 1.785 ( -2.689 1.743 2.003) 3.779 1.905 ( 0.471 -1.545 -3.315) 3.688 1.905 ( -0.471 -1.545 3.315) 3.688 1.963 ( -0.104 0.561 -2.324) 2.393 1.963 ( 0.104 0.561 2.324) 2.393 2.022 ( -0.087 0.384 -3.054) 3.079 2.022 ( 0.087 0.384 3.054) 3.079 2.098 ( 0.971 -1.155 -5.329) 5.539 2.098 ( -0.971 -1.155 5.329) 5.539 2.174 ( -1.723 -2.034 -3.491) 4.393 2.174 ( 1.723 -2.034 3.491) 4.393 2.284 ( 1.043 -2.100 -4.849) 5.386 2.284 ( -1.043 -2.100 4.849) 5.386 2.387 ( -3.222 -0.187 -0.560) 3.276 2.387 ( 3.222 -0.187 0.560) 3.276 2.499 ( 1.568 -0.226 -4.681) 4.942 2.499 ( -1.568 -0.226 4.681) 4.942 2.558 ( -0.706 1.374 -2.131) 2.632 2.558 ( 0.706 1.374 2.131) 2.632 2.666 ( -1.426 0.464 -2.864) 3.233 2.666 ( 1.426 0.464 2.864) 3.233 2.768 ( 0.354 -0.204 -3.516) 3.539 2.768 ( -0.354 -0.204 3.516) 3.539 2.879 ( -3.267 2.067 -5.069) 6.375 2.879 ( 3.267 2.067 5.069) 6.375 2.986 ( -3.382 -0.612 -3.072) 4.610 2.986 ( 3.382 -0.612 3.072) 4.610 3.057 ( -0.147 1.192 -2.585) 2.851 3.057 ( 0.147 1.192 2.585) 2.851 3.135 ( 0.748 -0.859 -1.703) 2.049 3.135 ( -0.748 -0.859 1.703) 2.049 3.222 ( -0.572 -1.075 -1.380) 1.841 3.222 ( 0.572 -1.075 1.380) 1.841 3.292 ( 1.496 0.673 -3.778) 4.119 3.292 ( -1.496 0.673 3.778) 4.119 3.377 ( -1.751 -0.609 -1.881) 2.641 3.377 ( 1.751 -0.609 1.881) 2.641 3.496 ( -1.402 3.220 -2.970) 4.599 3.496 ( 1.402 3.220 2.970) 4.599 3.831 ( 2.465 -0.575 -4.352) 5.034 3.831 ( -2.465 -0.575 4.352) 5.034 3.914 ( 1.724 -0.037 -1.430) 2.240 3.914 ( -1.724 -0.037 1.430) 2.240 4.049 ( -0.463 -2.076 -1.208) 2.446 4.049 ( 0.463 -2.076 1.208) 2.446 4.235 ( 1.092 -0.027 -1.825) 2.127 4.235 ( -1.092 -0.027 1.825) 2.127 4.576 ( 3.979 0.359 -3.112) 5.064 4.576 ( -3.979 0.359 3.112) 5.064 4.655 ( 2.333 0.782 -2.302) 3.369 4.655 ( -2.333 0.782 2.302) 3.369 5.683 ( -1.732 2.035 -1.361) 2.999 5.683 ( 1.732 2.035 1.361) 2.999 6.207 ( -2.006 0.129 -3.872) 4.363 6.207 ( 2.006 0.129 3.872) 4.363 6.545 ( 0.253 -4.053 -3.847) 5.594 6.545 ( -0.253 -4.053 3.847) 5.594 6.991 ( 1.538 0.638 -9.157) 9.307 6.991 ( -1.538 0.638 9.157) 9.307 7.562 ( -2.629 -3.928 -4.025) 6.208 7.562 ( 2.629 -3.928 4.025) 6.208 10.527 ( 0.848 0.998 -2.919) 3.199 10.527 ( -0.848 0.998 2.919) 3.199 11.609 ( 0.189 1.013 -6.771) 6.849 11.609 ( -0.189 1.013 6.771) 6.849 14.220 ( -1.304 0.482 -1.474) 2.026 14.220 ( 1.304 0.482 1.474) 2.026 14.258 ( -1.795 1.083 -0.769) 2.233 14.258 ( 1.795 1.083 0.769) 2.233 15.155 ( 0.133 -0.608 -3.672) 3.724 15.155 ( -0.133 -0.608 3.672) 3.724 23.424 ( 0.091 0.044 -0.380) 0.393 23.424 ( -0.091 0.044 0.380) 0.393 25.197 ( 0.588 0.180 -0.664) 0.905 25.197 ( -0.588 0.180 0.664) 0.905 25.615 ( -0.753 1.948 -5.186) 5.591 25.615 ( 0.753 1.948 5.186) 5.591 27.060 ( 0.937 -4.812 -6.440) 8.093 27.060 ( -0.937 -4.812 6.440) 8.093 ======================= Grid point 103 (47/47) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 0.272 -0.000 -9.070) 9.074 0.778 ( -0.272 -0.000 9.070) 9.074 1.026 ( -4.113 -0.000 -0.151) 4.115 1.026 ( 4.113 -0.000 0.151) 4.115 1.171 ( -3.010 -0.000 -1.212) 3.245 1.171 ( 3.010 -0.000 1.212) 3.245 1.315 ( 2.194 -0.000 -2.390) 3.244 1.315 ( -2.194 -0.000 2.390) 3.244 1.403 ( -0.707 -0.000 -0.318) 0.775 1.403 ( 0.707 -0.000 0.318) 0.775 1.493 ( -0.367 -0.000 -1.626) 1.667 1.493 ( 0.367 -0.000 1.626) 1.667 1.505 ( -5.985 -0.000 -3.378) 6.872 1.505 ( 5.985 -0.000 3.378) 6.872 1.728 ( 3.462 0.000 -5.557) 6.547 1.728 ( -3.462 -0.000 5.557) 6.547 1.815 ( -1.182 -0.000 -2.217) 2.512 1.815 ( 1.182 -0.000 2.217) 2.512 1.882 ( -1.266 0.000 -0.916) 1.563 1.882 ( 1.266 -0.000 0.916) 1.563 2.004 ( 2.394 -0.000 -2.209) 3.258 2.004 ( -2.394 -0.000 2.209) 3.258 2.010 ( -1.925 0.000 -0.434) 1.974 2.010 ( 1.925 0.000 0.434) 1.974 2.073 ( 1.032 -0.000 -5.537) 5.632 2.073 ( -1.032 -0.000 5.537) 5.632 2.102 ( -2.162 -0.000 -1.340) 2.544 2.102 ( 2.162 -0.000 1.340) 2.544 2.328 ( 1.113 0.000 -5.586) 5.696 2.328 ( -1.113 -0.000 5.586) 5.696 2.361 ( 3.008 0.000 -1.539) 3.379 2.361 ( -3.008 -0.000 1.539) 3.379 2.481 ( 0.598 -0.000 -2.515) 2.585 2.481 ( -0.598 -0.000 2.515) 2.585 2.582 ( -2.210 -0.000 -0.716) 2.323 2.582 ( 2.210 -0.000 0.716) 2.323 2.694 ( 1.631 -0.000 -2.523) 3.004 2.694 ( -1.631 -0.000 2.523) 3.004 2.768 ( 3.450 -0.000 -5.731) 6.690 2.768 ( -3.450 -0.000 5.731) 6.690 2.907 ( -8.441 -0.000 -4.044) 9.359 2.907 ( 8.441 -0.000 4.044) 9.359 2.966 ( -2.430 -0.000 -1.391) 2.800 2.966 ( 2.430 -0.000 1.391) 2.800 3.064 ( -0.663 -0.000 -1.089) 1.275 3.064 ( 0.663 -0.000 1.089) 1.275 3.139 ( 0.216 -0.000 -4.258) 4.264 3.139 ( -0.216 -0.000 4.258) 4.264 3.189 ( 0.365 -0.000 -0.800) 0.879 3.189 ( -0.365 -0.000 0.800) 0.879 3.300 ( 1.773 -0.000 -3.637) 4.046 3.300 ( -1.773 -0.000 3.637) 4.046 3.379 ( 1.618 -0.000 -1.069) 1.939 3.379 ( -1.618 -0.000 1.069) 1.939 3.532 ( -1.083 -0.000 -2.079) 2.344 3.532 ( 1.083 -0.000 2.079) 2.344 3.828 ( 4.275 -0.000 -5.481) 6.952 3.828 ( -4.275 -0.000 5.481) 6.952 3.909 ( -4.353 -0.000 -1.561) 4.625 3.909 ( 4.353 -0.000 1.561) 4.625 4.024 ( 0.691 -0.000 -4.321) 4.375 4.024 ( -0.691 -0.000 4.321) 4.375 4.236 ( -3.518 -0.000 0.855) 3.620 4.236 ( 3.518 -0.000 -0.855) 3.620 4.577 ( 4.670 -0.000 -3.240) 5.684 4.577 ( -4.670 -0.000 3.240) 5.684 4.673 ( 0.594 -0.000 -1.295) 1.425 4.673 ( -0.594 -0.000 1.295) 1.425 5.703 ( -0.143 -0.000 -0.079) 0.163 5.703 ( 0.143 -0.000 0.079) 0.163 6.208 ( -2.677 -0.000 -4.525) 5.258 6.208 ( 2.677 -0.000 4.525) 5.258 6.499 ( -0.200 -0.000 -3.600) 3.606 6.499 ( 0.200 -0.000 3.600) 3.606 6.994 ( 1.959 -0.000 -7.869) 8.110 6.994 ( -1.959 -0.000 7.869) 8.110 7.520 ( -0.744 -0.000 -4.434) 4.496 7.520 ( 0.744 -0.000 4.434) 4.496 10.540 ( 1.196 -0.000 -2.102) 2.418 10.540 ( -1.196 -0.000 2.102) 2.418 11.621 ( 0.132 -0.000 -7.195) 7.196 11.621 ( -0.132 -0.000 7.195) 7.196 14.223 ( -0.207 -0.000 -1.665) 1.678 14.223 ( 0.207 -0.000 1.665) 1.678 14.273 ( 0.112 -0.000 -0.615) 0.625 14.273 ( -0.112 -0.000 0.615) 0.625 15.147 ( 0.511 -0.000 -4.702) 4.729 15.147 ( -0.511 -0.000 4.702) 4.729 23.425 ( 0.112 -0.000 -0.395) 0.411 23.425 ( -0.112 -0.000 0.395) 0.411 25.200 ( 1.159 -0.000 -0.736) 1.372 25.200 ( -1.159 -0.000 0.736) 1.372 25.635 ( 0.285 -0.000 -4.616) 4.625 25.635 ( -0.285 -0.000 4.616) 4.625 27.007 ( 1.489 -0.000 -6.703) 6.866 27.007 ( -1.489 -0.000 6.703) 6.866 =================== 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 3/13824 10.0 11.232 13.155 14.019 -0.000 0.369 0.000 3/13824 20.0 2.538 3.224 3.910 -0.000 0.106 0.000 3/13824 30.0 1.372 1.741 2.227 -0.000 0.043 0.000 3/13824 40.0 0.972 1.210 1.598 -0.000 0.019 0.000 3/13824 50.0 0.770 0.939 1.269 -0.000 0.007 0.000 3/13824 60.0 0.645 0.774 1.064 -0.000 -0.000 0.000 3/13824 70.0 0.559 0.661 0.923 -0.000 -0.004 0.000 3/13824 80.0 0.495 0.579 0.819 -0.000 -0.007 0.000 3/13824 90.0 0.445 0.516 0.738 -0.000 -0.008 0.000 3/13824 100.0 0.405 0.466 0.672 -0.000 -0.009 0.000 3/13824 110.0 0.371 0.425 0.619 -0.000 -0.009 0.000 3/13824 120.0 0.343 0.391 0.573 -0.000 -0.010 0.000 3/13824 130.0 0.319 0.361 0.534 -0.000 -0.010 0.000 3/13824 140.0 0.298 0.337 0.500 -0.000 -0.010 0.000 3/13824 150.0 0.280 0.315 0.471 -0.000 -0.010 0.000 3/13824 160.0 0.264 0.296 0.444 -0.000 -0.010 0.000 3/13824 170.0 0.249 0.279 0.421 -0.000 -0.009 0.000 3/13824 180.0 0.237 0.264 0.400 -0.000 -0.009 0.000 3/13824 190.0 0.225 0.251 0.381 -0.000 -0.009 0.000 3/13824 200.0 0.215 0.239 0.364 -0.000 -0.009 0.000 3/13824 210.0 0.205 0.228 0.348 -0.000 -0.009 0.000 3/13824 220.0 0.196 0.218 0.334 -0.000 -0.008 0.000 3/13824 230.0 0.188 0.208 0.321 -0.000 -0.008 0.000 3/13824 240.0 0.181 0.200 0.308 -0.000 -0.008 0.000 3/13824 250.0 0.174 0.192 0.297 -0.000 -0.008 0.000 3/13824 260.0 0.168 0.185 0.287 -0.000 -0.008 0.000 3/13824 270.0 0.162 0.179 0.277 -0.000 -0.007 0.000 3/13824 280.0 0.157 0.173 0.268 -0.000 -0.007 0.000 3/13824 290.0 0.152 0.167 0.260 -0.000 -0.007 0.000 3/13824 300.0 0.147 0.162 0.252 -0.000 -0.007 0.000 3/13824 310.0 0.142 0.157 0.244 -0.000 -0.007 0.000 3/13824 320.0 0.138 0.152 0.237 -0.000 -0.007 0.000 3/13824 330.0 0.134 0.147 0.231 -0.000 -0.006 0.000 3/13824 340.0 0.130 0.143 0.224 -0.000 -0.006 0.000 3/13824 350.0 0.127 0.139 0.219 -0.000 -0.006 0.000 3/13824 360.0 0.124 0.136 0.213 -0.000 -0.006 0.000 3/13824 370.0 0.120 0.132 0.208 -0.000 -0.006 0.000 3/13824 380.0 0.117 0.129 0.203 -0.000 -0.006 0.000 3/13824 390.0 0.115 0.126 0.198 -0.000 -0.006 0.000 3/13824 400.0 0.112 0.123 0.193 -0.000 -0.005 0.000 3/13824 410.0 0.109 0.120 0.189 -0.000 -0.005 0.000 3/13824 420.0 0.107 0.117 0.185 -0.000 -0.005 0.000 3/13824 430.0 0.104 0.115 0.181 -0.000 -0.005 0.000 3/13824 440.0 0.102 0.112 0.177 -0.000 -0.005 0.000 3/13824 450.0 0.100 0.110 0.173 -0.000 -0.005 0.000 3/13824 460.0 0.098 0.107 0.170 -0.000 -0.005 0.000 3/13824 470.0 0.096 0.105 0.166 -0.000 -0.005 0.000 3/13824 480.0 0.094 0.103 0.163 -0.000 -0.005 0.000 3/13824 490.0 0.092 0.101 0.160 -0.000 -0.005 0.000 3/13824 500.0 0.091 0.099 0.157 -0.000 -0.005 0.000 3/13824 510.0 0.089 0.097 0.154 -0.000 -0.004 0.000 3/13824 520.0 0.087 0.095 0.152 -0.000 -0.004 0.000 3/13824 530.0 0.086 0.094 0.149 -0.000 -0.004 0.000 3/13824 540.0 0.084 0.092 0.146 -0.000 -0.004 0.000 3/13824 550.0 0.083 0.090 0.144 -0.000 -0.004 0.000 3/13824 560.0 0.081 0.089 0.141 -0.000 -0.004 0.000 3/13824 570.0 0.080 0.087 0.139 -0.000 -0.004 0.000 3/13824 580.0 0.079 0.086 0.137 -0.000 -0.004 0.000 3/13824 590.0 0.077 0.085 0.135 -0.000 -0.004 0.000 3/13824 600.0 0.076 0.083 0.132 -0.000 -0.004 0.000 3/13824 610.0 0.075 0.082 0.130 -0.000 -0.004 0.000 3/13824 620.0 0.074 0.081 0.128 -0.000 -0.004 0.000 3/13824 630.0 0.073 0.079 0.127 -0.000 -0.004 0.000 3/13824 640.0 0.071 0.078 0.125 -0.000 -0.004 0.000 3/13824 650.0 0.070 0.077 0.123 -0.000 -0.004 0.000 3/13824 660.0 0.069 0.076 0.121 -0.000 -0.004 0.000 3/13824 670.0 0.068 0.075 0.119 -0.000 -0.003 0.000 3/13824 680.0 0.067 0.074 0.118 -0.000 -0.003 0.000 3/13824 690.0 0.066 0.073 0.116 -0.000 -0.003 0.000 3/13824 700.0 0.066 0.072 0.115 -0.000 -0.003 0.000 3/13824 710.0 0.065 0.071 0.113 -0.000 -0.003 0.000 3/13824 720.0 0.064 0.070 0.112 -0.000 -0.003 0.000 3/13824 730.0 0.063 0.069 0.110 -0.000 -0.003 0.000 3/13824 740.0 0.062 0.068 0.109 -0.000 -0.003 0.000 3/13824 750.0 0.061 0.067 0.107 -0.000 -0.003 0.000 3/13824 760.0 0.061 0.066 0.106 -0.000 -0.003 0.000 3/13824 770.0 0.060 0.065 0.105 -0.000 -0.003 0.000 3/13824 780.0 0.059 0.065 0.103 -0.000 -0.003 0.000 3/13824 790.0 0.058 0.064 0.102 -0.000 -0.003 0.000 3/13824 800.0 0.058 0.063 0.101 -0.000 -0.003 0.000 3/13824 810.0 0.057 0.062 0.100 -0.000 -0.003 0.000 3/13824 820.0 0.056 0.062 0.098 -0.000 -0.003 0.000 3/13824 830.0 0.056 0.061 0.097 -0.000 -0.003 0.000 3/13824 840.0 0.055 0.060 0.096 -0.000 -0.003 0.000 3/13824 850.0 0.054 0.059 0.095 -0.000 -0.003 0.000 3/13824 860.0 0.054 0.059 0.094 -0.000 -0.003 0.000 3/13824 870.0 0.053 0.058 0.093 -0.000 -0.003 0.000 3/13824 880.0 0.053 0.057 0.092 -0.000 -0.003 0.000 3/13824 890.0 0.052 0.057 0.091 -0.000 -0.003 0.000 3/13824 900.0 0.051 0.056 0.090 -0.000 -0.003 0.000 3/13824 910.0 0.051 0.056 0.089 -0.000 -0.003 0.000 3/13824 920.0 0.050 0.055 0.088 -0.000 -0.003 0.000 3/13824 930.0 0.050 0.054 0.087 -0.000 -0.003 0.000 3/13824 940.0 0.049 0.054 0.086 -0.000 -0.003 0.000 3/13824 950.0 0.049 0.053 0.086 -0.000 -0.003 0.000 3/13824 960.0 0.048 0.053 0.085 -0.000 -0.003 0.000 3/13824 970.0 0.048 0.052 0.084 -0.000 -0.002 0.000 3/13824 980.0 0.047 0.052 0.083 -0.000 -0.002 0.000 3/13824 990.0 0.047 0.051 0.082 -0.000 -0.002 0.000 3/13824 1000.0 0.046 0.051 0.081 -0.000 -0.002 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m664.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:02:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|