----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.496615520000001 -4.281213965000000 0.000000000000000 b 11.496615520000001 4.281213965000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.598909660000000 Atomic positions (fractional): *1 K 0.42255591225989 0.42255591225989 0.00000000000000 39.098 2 K 0.07744408774011 0.07744408774011 0.50000000000000 39.098 3 K 0.57744408774011 0.57744408774011 0.00000000000000 39.098 4 K 0.92255591225989 0.92255591225989 0.50000000000000 39.098 *5 K 0.26452410367149 0.26452410367149 0.00000000000000 39.098 6 K 0.76452410367149 0.76452410367149 0.50000000000000 39.098 7 K 0.23547589632851 0.23547589632851 0.50000000000000 39.098 8 K 0.73547589632851 0.73547589632851 0.00000000000000 39.098 *9 Sn 0.08440576244225 0.08440576244225 0.00000000000000 118.710 10 Sn 0.41559423755775 0.41559423755775 0.50000000000000 118.710 11 Sn 0.91559423755775 0.91559423755775 0.00000000000000 118.710 12 Sn 0.58440576244225 0.58440576244225 0.50000000000000 118.710 *13 Te 0.15998764081235 0.54117611725670 0.69056923044208 127.600 14 Te 0.95882388274330 0.34001235918765 0.80943076955792 127.600 15 Te 0.34001235918765 0.95882388274330 0.19056923044208 127.600 16 Te 0.54117611725670 0.15998764081235 0.30943076955792 127.600 17 Te 0.84001235918765 0.45882388274330 0.30943076955792 127.600 18 Te 0.04117611725670 0.65998764081235 0.19056923044208 127.600 19 Te 0.65998764081235 0.04117611725670 0.80943076955792 127.600 20 Te 0.45882388274330 0.84001235918765 0.69056923044208 127.600 *21 Te 0.67118250717844 0.32881749282156 0.67134949991975 127.600 22 Te 0.17118250717844 0.82881749282156 0.82865050008025 127.600 23 Te 0.82881749282156 0.17118250717844 0.17134949991975 127.600 24 Te 0.32881749282156 0.67118250717844 0.32865050008025 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 22.993231040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.562427930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.598909660000000 Atomic positions (fractional): *1 K 0.92255591225989 0.50000000000000 0.00000000000000 39.098 > 1 2 K 0.57744408774011 0.50000000000000 0.50000000000000 39.098 > 2 3 K 0.57744408774011 0.00000000000000 0.00000000000000 39.098 > 3 4 K 0.92255591225989 0.00000000000000 0.50000000000000 39.098 > 4 *5 K 0.76452410367149 0.50000000000000 0.00000000000000 39.098 > 5 6 K 0.76452410367149 0.00000000000000 0.50000000000000 39.098 > 6 7 K 0.73547589632851 0.50000000000000 0.50000000000000 39.098 > 7 8 K 0.73547589632851 0.00000000000000 0.00000000000000 39.098 > 8 9 K 0.42255591225989 0.00000000000000 0.00000000000000 39.098 > 1 10 K 0.07744408774011 0.00000000000000 0.50000000000000 39.098 > 2 11 K 0.07744408774011 0.50000000000000 0.00000000000000 39.098 > 3 12 K 0.42255591225989 0.50000000000000 0.50000000000000 39.098 > 4 13 K 0.26452410367149 0.00000000000000 0.00000000000000 39.098 > 5 14 K 0.26452410367149 0.50000000000000 0.50000000000000 39.098 > 6 15 K 0.23547589632851 0.00000000000000 0.50000000000000 39.098 > 7 16 K 0.23547589632851 0.50000000000000 0.00000000000000 39.098 > 8 *17 Sn 0.58440576244225 0.50000000000000 0.00000000000000 118.710 > 9 18 Sn 0.91559423755775 0.50000000000000 0.50000000000000 118.710 > 10 19 Sn 0.91559423755775 0.00000000000000 0.00000000000000 118.710 > 11 20 Sn 0.58440576244225 0.00000000000000 0.50000000000000 118.710 > 12 21 Sn 0.08440576244225 0.00000000000000 0.00000000000000 118.710 > 9 22 Sn 0.41559423755775 0.00000000000000 0.50000000000000 118.710 > 10 23 Sn 0.41559423755775 0.50000000000000 0.00000000000000 118.710 > 11 24 Sn 0.08440576244225 0.50000000000000 0.50000000000000 118.710 > 12 *25 Te 0.85058187903452 0.69059423822218 0.69056923044208 127.600 > 13 26 Te 0.64941812096548 0.69059423822218 0.80943076955792 127.600 > 14 27 Te 0.64941812096548 0.30940576177782 0.19056923044208 127.600 > 15 28 Te 0.85058187903452 0.30940576177782 0.30943076955792 127.600 > 16 29 Te 0.64941812096548 0.80940576177782 0.30943076955792 127.600 > 17 30 Te 0.85058187903452 0.80940576177782 0.19056923044208 127.600 > 18 31 Te 0.85058187903452 0.19059423822218 0.80943076955792 127.600 > 19 32 Te 0.64941812096548 0.19059423822218 0.69056923044208 127.600 > 20 *33 Te 0.00000000000000 0.32881749282156 0.67134949991975 127.600 > 21 34 Te 0.00000000000000 0.82881749282156 0.82865050008025 127.600 > 22 35 Te 0.00000000000000 0.17118250717844 0.17134949991975 127.600 > 23 36 Te 0.00000000000000 0.67118250717844 0.32865050008025 127.600 > 24 37 Te 0.35058187903452 0.19059423822218 0.69056923044208 127.600 > 13 38 Te 0.14941812096548 0.19059423822218 0.80943076955792 127.600 > 14 39 Te 0.14941812096548 0.80940576177782 0.19056923044208 127.600 > 15 40 Te 0.35058187903452 0.80940576177782 0.30943076955792 127.600 > 16 41 Te 0.14941812096548 0.30940576177782 0.30943076955792 127.600 > 17 42 Te 0.35058187903452 0.30940576177782 0.19056923044208 127.600 > 18 43 Te 0.35058187903452 0.69059423822218 0.80943076955792 127.600 > 19 44 Te 0.14941812096548 0.69059423822218 0.69056923044208 127.600 > 20 45 Te 0.50000000000000 0.82881749282156 0.67134949991975 127.600 > 21 46 Te 0.50000000000000 0.32881749282156 0.82865050008025 127.600 > 22 47 Te 0.50000000000000 0.67118250717844 0.17134949991975 127.600 > 23 48 Te 0.50000000000000 0.17118250717844 0.32865050008025 127.600 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 22.993231040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.124855860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.598909660000000 Atomic positions (fractional): *1 K 0.92255591225989 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.92255591225989 0.75000000000000 0.00000000000000 39.098 > 1 3 K 0.57744408774011 0.25000000000000 0.50000000000000 39.098 > 2 4 K 0.57744408774011 0.75000000000000 0.50000000000000 39.098 > 2 5 K 0.57744408774011 0.00000000000000 0.00000000000000 39.098 > 3 6 K 0.57744408774011 0.50000000000000 0.00000000000000 39.098 > 3 7 K 0.92255591225989 0.00000000000000 0.50000000000000 39.098 > 4 8 K 0.92255591225989 0.50000000000000 0.50000000000000 39.098 > 4 *9 K 0.76452410367149 0.25000000000000 0.00000000000000 39.098 > 5 10 K 0.76452410367149 0.75000000000000 0.00000000000000 39.098 > 5 11 K 0.76452410367149 0.00000000000000 0.50000000000000 39.098 > 6 12 K 0.76452410367149 0.50000000000000 0.50000000000000 39.098 > 6 13 K 0.73547589632851 0.25000000000000 0.50000000000000 39.098 > 7 14 K 0.73547589632851 0.75000000000000 0.50000000000000 39.098 > 7 15 K 0.73547589632851 0.00000000000000 0.00000000000000 39.098 > 8 16 K 0.73547589632851 0.50000000000000 0.00000000000000 39.098 > 8 17 K 0.42255591225989 0.00000000000000 0.00000000000000 39.098 > 1 18 K 0.42255591225989 0.50000000000000 0.00000000000000 39.098 > 1 19 K 0.07744408774011 0.00000000000000 0.50000000000000 39.098 > 2 20 K 0.07744408774011 0.50000000000000 0.50000000000000 39.098 > 2 21 K 0.07744408774011 0.25000000000000 0.00000000000000 39.098 > 3 22 K 0.07744408774011 0.75000000000000 0.00000000000000 39.098 > 3 23 K 0.42255591225989 0.25000000000000 0.50000000000000 39.098 > 4 24 K 0.42255591225989 0.75000000000000 0.50000000000000 39.098 > 4 25 K 0.26452410367149 0.00000000000000 0.00000000000000 39.098 > 5 26 K 0.26452410367149 0.50000000000000 0.00000000000000 39.098 > 5 27 K 0.26452410367149 0.25000000000000 0.50000000000000 39.098 > 6 28 K 0.26452410367149 0.75000000000000 0.50000000000000 39.098 > 6 29 K 0.23547589632851 0.00000000000000 0.50000000000000 39.098 > 7 30 K 0.23547589632851 0.50000000000000 0.50000000000000 39.098 > 7 31 K 0.23547589632851 0.25000000000000 0.00000000000000 39.098 > 8 32 K 0.23547589632851 0.75000000000000 0.00000000000000 39.098 > 8 *33 Sn 0.58440576244225 0.25000000000000 0.00000000000000 118.710 > 9 34 Sn 0.58440576244225 0.75000000000000 0.00000000000000 118.710 > 9 35 Sn 0.91559423755775 0.25000000000000 0.50000000000000 118.710 > 10 36 Sn 0.91559423755775 0.75000000000000 0.50000000000000 118.710 > 10 37 Sn 0.91559423755775 0.00000000000000 0.00000000000000 118.710 > 11 38 Sn 0.91559423755775 0.50000000000000 0.00000000000000 118.710 > 11 39 Sn 0.58440576244225 0.00000000000000 0.50000000000000 118.710 > 12 40 Sn 0.58440576244225 0.50000000000000 0.50000000000000 118.710 > 12 41 Sn 0.08440576244225 0.00000000000000 0.00000000000000 118.710 > 9 42 Sn 0.08440576244225 0.50000000000000 0.00000000000000 118.710 > 9 43 Sn 0.41559423755775 0.00000000000000 0.50000000000000 118.710 > 10 44 Sn 0.41559423755775 0.50000000000000 0.50000000000000 118.710 > 10 45 Sn 0.41559423755775 0.25000000000000 0.00000000000000 118.710 > 11 46 Sn 0.41559423755775 0.75000000000000 0.00000000000000 118.710 > 11 47 Sn 0.08440576244225 0.25000000000000 0.50000000000000 118.710 > 12 48 Sn 0.08440576244225 0.75000000000000 0.50000000000000 118.710 > 12 *49 Te 0.85058187903452 0.34529711911109 0.69056923044208 127.600 > 13 50 Te 0.85058187903452 0.84529711911109 0.69056923044208 127.600 > 13 51 Te 0.64941812096548 0.34529711911109 0.80943076955792 127.600 > 14 52 Te 0.64941812096548 0.84529711911109 0.80943076955792 127.600 > 14 53 Te 0.64941812096548 0.15470288088891 0.19056923044208 127.600 > 15 54 Te 0.64941812096548 0.65470288088891 0.19056923044208 127.600 > 15 55 Te 0.85058187903452 0.15470288088891 0.30943076955792 127.600 > 16 56 Te 0.85058187903452 0.65470288088891 0.30943076955792 127.600 > 16 57 Te 0.64941812096548 0.40470288088891 0.30943076955792 127.600 > 17 58 Te 0.64941812096548 0.90470288088891 0.30943076955792 127.600 > 17 59 Te 0.85058187903452 0.40470288088891 0.19056923044208 127.600 > 18 60 Te 0.85058187903452 0.90470288088891 0.19056923044208 127.600 > 18 61 Te 0.85058187903452 0.09529711911109 0.80943076955792 127.600 > 19 62 Te 0.85058187903452 0.59529711911109 0.80943076955792 127.600 > 19 63 Te 0.64941812096548 0.09529711911109 0.69056923044208 127.600 > 20 64 Te 0.64941812096548 0.59529711911109 0.69056923044208 127.600 > 20 *65 Te 0.00000000000000 0.16440874641078 0.67134949991975 127.600 > 21 66 Te 0.00000000000000 0.66440874641078 0.67134949991975 127.600 > 21 67 Te 0.00000000000000 0.41440874641078 0.82865050008025 127.600 > 22 68 Te 0.00000000000000 0.91440874641078 0.82865050008025 127.600 > 22 69 Te 0.00000000000000 0.08559125358922 0.17134949991975 127.600 > 23 70 Te 0.00000000000000 0.58559125358922 0.17134949991975 127.600 > 23 71 Te 0.00000000000000 0.33559125358922 0.32865050008025 127.600 > 24 72 Te 0.00000000000000 0.83559125358922 0.32865050008025 127.600 > 24 73 Te 0.35058187903452 0.09529711911109 0.69056923044208 127.600 > 13 74 Te 0.35058187903452 0.59529711911109 0.69056923044208 127.600 > 13 75 Te 0.14941812096548 0.09529711911109 0.80943076955792 127.600 > 14 76 Te 0.14941812096548 0.59529711911109 0.80943076955792 127.600 > 14 77 Te 0.14941812096548 0.40470288088891 0.19056923044208 127.600 > 15 78 Te 0.14941812096548 0.90470288088891 0.19056923044208 127.600 > 15 79 Te 0.35058187903452 0.40470288088891 0.30943076955792 127.600 > 16 80 Te 0.35058187903452 0.90470288088891 0.30943076955792 127.600 > 16 81 Te 0.14941812096548 0.15470288088891 0.30943076955792 127.600 > 17 82 Te 0.14941812096548 0.65470288088891 0.30943076955792 127.600 > 17 83 Te 0.35058187903452 0.15470288088891 0.19056923044208 127.600 > 18 84 Te 0.35058187903452 0.65470288088891 0.19056923044208 127.600 > 18 85 Te 0.35058187903452 0.34529711911109 0.80943076955792 127.600 > 19 86 Te 0.35058187903452 0.84529711911109 0.80943076955792 127.600 > 19 87 Te 0.14941812096548 0.34529711911109 0.69056923044208 127.600 > 20 88 Te 0.14941812096548 0.84529711911109 0.69056923044208 127.600 > 20 89 Te 0.50000000000000 0.41440874641078 0.67134949991975 127.600 > 21 90 Te 0.50000000000000 0.91440874641078 0.67134949991975 127.600 > 21 91 Te 0.50000000000000 0.16440874641078 0.82865050008025 127.600 > 22 92 Te 0.50000000000000 0.66440874641078 0.82865050008025 127.600 > 22 93 Te 0.50000000000000 0.33559125358922 0.17134949991975 127.600 > 23 94 Te 0.50000000000000 0.83559125358922 0.17134949991975 127.600 > 23 95 Te 0.50000000000000 0.08559125358922 0.32865050008025 127.600 > 24 96 Te 0.50000000000000 0.58559125358922 0.32865050008025 127.600 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9071809 0.0000000 0.0000000 0.0000000 8.4256265 0.0000000 0.0000000 0.0000000 8.4032577 -------------------------- Born effective charges -------------------------- 1 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 -0.1466689 0.0000000 0.1524256 1.4403541 2 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 0.1466689 0.0000000 -0.1524256 1.4403541 3 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 -0.1466689 0.0000000 0.1524256 1.4403541 4 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 0.1466689 0.0000000 -0.1524256 1.4403541 5 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 0.1621776 0.0000000 -0.0942775 1.1282112 6 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 -0.1621776 0.0000000 0.0942775 1.1282112 7 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 -0.1621776 0.0000000 0.0942775 1.1282112 8 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 0.1621776 0.0000000 -0.0942775 1.1282112 9 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 -0.5703731 0.0000000 -0.6138576 2.7274526 10 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 0.5703731 0.0000000 0.6138576 2.7274526 11 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 -0.5703731 0.0000000 -0.6138576 2.7274526 12 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 0.5703731 0.0000000 0.6138576 2.7274526 13 Te -2.0639231 0.3314693 0.2243580 -0.1498046 -2.0383214 -0.4095862 -0.1574541 -0.4172438 -2.0692699 14 Te -2.0639231 -0.3314693 0.2243580 0.1498046 -2.0383214 0.4095862 -0.1574541 0.4172438 -2.0692699 15 Te -2.0639231 0.3314693 -0.2243580 -0.1498046 -2.0383214 0.4095862 0.1574541 0.4172438 -2.0692699 16 Te -2.0639231 -0.3314693 -0.2243580 0.1498046 -2.0383214 -0.4095862 0.1574541 -0.4172438 -2.0692699 17 Te -2.0639231 0.3314693 0.2243580 -0.1498046 -2.0383214 -0.4095862 -0.1574541 -0.4172438 -2.0692699 18 Te -2.0639231 -0.3314693 0.2243580 0.1498046 -2.0383214 0.4095862 -0.1574541 0.4172438 -2.0692699 19 Te -2.0639231 0.3314693 -0.2243580 -0.1498046 -2.0383214 0.4095862 0.1574541 0.4172438 -2.0692699 20 Te -2.0639231 -0.3314693 -0.2243580 0.1498046 -2.0383214 -0.4095862 0.1574541 -0.4172438 -2.0692699 21 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 -0.4912953 0.0000000 -0.4906299 -1.1574780 22 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 0.4912953 0.0000000 0.4906299 -1.1574780 23 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 0.4912953 0.0000000 0.4906299 -1.1574780 24 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 -0.4912953 0.0000000 -0.4906299 -1.1574780 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 12456/12456 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1426 Number of blocks in projector: 1426 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: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 244 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 244 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 202 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 202 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 202 Use standard eigh solver. Tree of FC basis block matrices: - (1426, 1397), data: False |-- (202, 197), data: True |-- (202, 197), data: True |-- (202, 197), data: True |-- (244, 242), data: True |-- (244, 242), data: True |-- (332, 322), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.598 Solver_block: 200 / 400 - Time: 1.587 Solver_block: 300 / 400 - Time: 1.585 Solver_block: 400 / 400 - Time: 1.587 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.390 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 12456/12456 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1426 Number of blocks in projector: 1426 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: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 244 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 244 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 202 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 202 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 202 Use standard eigh solver. Tree of FC basis block matrices: - (1426, 1397), data: False |-- (202, 197), data: True |-- (202, 197), data: True |-- (202, 197), data: True |-- (244, 242), data: True |-- (244, 242), data: True |-- (332, 322), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:24:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:24:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.496615520000001 -4.281213965000000 0.000000000000000 b 11.496615520000001 4.281213965000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.598909660000000 Atomic positions (fractional): 1 K 0.42255591225989 0.42255591225989 0.00000000000000 39.098 2 K 0.07744408774011 0.07744408774011 0.50000000000000 39.098 3 K 0.57744408774011 0.57744408774011 0.00000000000000 39.098 4 K 0.92255591225989 0.92255591225989 0.50000000000000 39.098 5 K 0.26452410367149 0.26452410367149 0.00000000000000 39.098 6 K 0.76452410367149 0.76452410367149 0.50000000000000 39.098 7 K 0.23547589632851 0.23547589632851 0.50000000000000 39.098 8 K 0.73547589632851 0.73547589632851 0.00000000000000 39.098 9 Sn 0.08440576244225 0.08440576244225 0.00000000000000 118.710 10 Sn 0.41559423755775 0.41559423755775 0.50000000000000 118.710 11 Sn 0.91559423755775 0.91559423755775 0.00000000000000 118.710 12 Sn 0.58440576244225 0.58440576244225 0.50000000000000 118.710 13 Te 0.15998764081235 0.54117611725670 0.69056923044208 127.600 14 Te 0.95882388274330 0.34001235918765 0.80943076955792 127.600 15 Te 0.34001235918765 0.95882388274330 0.19056923044208 127.600 16 Te 0.54117611725670 0.15998764081235 0.30943076955792 127.600 17 Te 0.84001235918765 0.45882388274330 0.30943076955792 127.600 18 Te 0.04117611725670 0.65998764081235 0.19056923044208 127.600 19 Te 0.65998764081235 0.04117611725670 0.80943076955792 127.600 20 Te 0.45882388274330 0.84001235918765 0.69056923044208 127.600 21 Te 0.67118250717844 0.32881749282156 0.67134949991975 127.600 22 Te 0.17118250717844 0.82881749282156 0.82865050008025 127.600 23 Te 0.82881749282156 0.17118250717844 0.17134949991975 127.600 24 Te 0.32881749282156 0.67118250717844 0.32865050008025 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.993231040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.124855860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.598909660000000 Atomic positions (fractional): 1 K 0.92255591225989 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.92255591225989 0.75000000000000 0.00000000000000 39.098 > 1 3 K 0.57744408774011 0.25000000000000 0.50000000000000 39.098 > 3 4 K 0.57744408774011 0.75000000000000 0.50000000000000 39.098 > 3 5 K 0.57744408774011 0.00000000000000 0.00000000000000 39.098 > 5 6 K 0.57744408774011 0.50000000000000 0.00000000000000 39.098 > 5 7 K 0.92255591225989 0.00000000000000 0.50000000000000 39.098 > 7 8 K 0.92255591225989 0.50000000000000 0.50000000000000 39.098 > 7 9 K 0.76452410367149 0.25000000000000 0.00000000000000 39.098 > 9 10 K 0.76452410367149 0.75000000000000 0.00000000000000 39.098 > 9 11 K 0.76452410367149 0.00000000000000 0.50000000000000 39.098 > 11 12 K 0.76452410367149 0.50000000000000 0.50000000000000 39.098 > 11 13 K 0.73547589632851 0.25000000000000 0.50000000000000 39.098 > 13 14 K 0.73547589632851 0.75000000000000 0.50000000000000 39.098 > 13 15 K 0.73547589632851 0.00000000000000 0.00000000000000 39.098 > 15 16 K 0.73547589632851 0.50000000000000 0.00000000000000 39.098 > 15 17 K 0.42255591225989 0.00000000000000 0.00000000000000 39.098 > 1 18 K 0.42255591225989 0.50000000000000 0.00000000000000 39.098 > 1 19 K 0.07744408774011 0.00000000000000 0.50000000000000 39.098 > 3 20 K 0.07744408774011 0.50000000000000 0.50000000000000 39.098 > 3 21 K 0.07744408774011 0.25000000000000 0.00000000000000 39.098 > 5 22 K 0.07744408774011 0.75000000000000 0.00000000000000 39.098 > 5 23 K 0.42255591225989 0.25000000000000 0.50000000000000 39.098 > 7 24 K 0.42255591225989 0.75000000000000 0.50000000000000 39.098 > 7 25 K 0.26452410367149 0.00000000000000 0.00000000000000 39.098 > 9 26 K 0.26452410367149 0.50000000000000 0.00000000000000 39.098 > 9 27 K 0.26452410367149 0.25000000000000 0.50000000000000 39.098 > 11 28 K 0.26452410367149 0.75000000000000 0.50000000000000 39.098 > 11 29 K 0.23547589632851 0.00000000000000 0.50000000000000 39.098 > 13 30 K 0.23547589632851 0.50000000000000 0.50000000000000 39.098 > 13 31 K 0.23547589632851 0.25000000000000 0.00000000000000 39.098 > 15 32 K 0.23547589632851 0.75000000000000 0.00000000000000 39.098 > 15 33 Sn 0.58440576244225 0.25000000000000 0.00000000000000 118.710 > 33 34 Sn 0.58440576244225 0.75000000000000 0.00000000000000 118.710 > 33 35 Sn 0.91559423755775 0.25000000000000 0.50000000000000 118.710 > 35 36 Sn 0.91559423755775 0.75000000000000 0.50000000000000 118.710 > 35 37 Sn 0.91559423755775 0.00000000000000 0.00000000000000 118.710 > 37 38 Sn 0.91559423755775 0.50000000000000 0.00000000000000 118.710 > 37 39 Sn 0.58440576244225 0.00000000000000 0.50000000000000 118.710 > 39 40 Sn 0.58440576244225 0.50000000000000 0.50000000000000 118.710 > 39 41 Sn 0.08440576244225 0.00000000000000 0.00000000000000 118.710 > 33 42 Sn 0.08440576244225 0.50000000000000 0.00000000000000 118.710 > 33 43 Sn 0.41559423755775 0.00000000000000 0.50000000000000 118.710 > 35 44 Sn 0.41559423755775 0.50000000000000 0.50000000000000 118.710 > 35 45 Sn 0.41559423755775 0.25000000000000 0.00000000000000 118.710 > 37 46 Sn 0.41559423755775 0.75000000000000 0.00000000000000 118.710 > 37 47 Sn 0.08440576244225 0.25000000000000 0.50000000000000 118.710 > 39 48 Sn 0.08440576244225 0.75000000000000 0.50000000000000 118.710 > 39 49 Te 0.85058187903452 0.34529711911109 0.69056923044208 127.600 > 49 50 Te 0.85058187903452 0.84529711911109 0.69056923044208 127.600 > 49 51 Te 0.64941812096548 0.34529711911109 0.80943076955792 127.600 > 51 52 Te 0.64941812096548 0.84529711911109 0.80943076955792 127.600 > 51 53 Te 0.64941812096548 0.15470288088891 0.19056923044208 127.600 > 53 54 Te 0.64941812096548 0.65470288088891 0.19056923044208 127.600 > 53 55 Te 0.85058187903452 0.15470288088891 0.30943076955792 127.600 > 55 56 Te 0.85058187903452 0.65470288088891 0.30943076955792 127.600 > 55 57 Te 0.64941812096548 0.40470288088891 0.30943076955792 127.600 > 57 58 Te 0.64941812096548 0.90470288088891 0.30943076955792 127.600 > 57 59 Te 0.85058187903452 0.40470288088891 0.19056923044208 127.600 > 59 60 Te 0.85058187903452 0.90470288088891 0.19056923044208 127.600 > 59 61 Te 0.85058187903452 0.09529711911109 0.80943076955792 127.600 > 61 62 Te 0.85058187903452 0.59529711911109 0.80943076955792 127.600 > 61 63 Te 0.64941812096548 0.09529711911109 0.69056923044208 127.600 > 63 64 Te 0.64941812096548 0.59529711911109 0.69056923044208 127.600 > 63 65 Te 0.00000000000000 0.16440874641078 0.67134949991975 127.600 > 65 66 Te 0.00000000000000 0.66440874641078 0.67134949991975 127.600 > 65 67 Te 0.00000000000000 0.41440874641078 0.82865050008025 127.600 > 67 68 Te 0.00000000000000 0.91440874641078 0.82865050008025 127.600 > 67 69 Te 0.00000000000000 0.08559125358922 0.17134949991975 127.600 > 69 70 Te 0.00000000000000 0.58559125358922 0.17134949991975 127.600 > 69 71 Te 0.00000000000000 0.33559125358922 0.32865050008025 127.600 > 71 72 Te 0.00000000000000 0.83559125358922 0.32865050008025 127.600 > 71 73 Te 0.35058187903452 0.09529711911109 0.69056923044208 127.600 > 49 74 Te 0.35058187903452 0.59529711911109 0.69056923044208 127.600 > 49 75 Te 0.14941812096548 0.09529711911109 0.80943076955792 127.600 > 51 76 Te 0.14941812096548 0.59529711911109 0.80943076955792 127.600 > 51 77 Te 0.14941812096548 0.40470288088891 0.19056923044208 127.600 > 53 78 Te 0.14941812096548 0.90470288088891 0.19056923044208 127.600 > 53 79 Te 0.35058187903452 0.40470288088891 0.30943076955792 127.600 > 55 80 Te 0.35058187903452 0.90470288088891 0.30943076955792 127.600 > 55 81 Te 0.14941812096548 0.15470288088891 0.30943076955792 127.600 > 57 82 Te 0.14941812096548 0.65470288088891 0.30943076955792 127.600 > 57 83 Te 0.35058187903452 0.15470288088891 0.19056923044208 127.600 > 59 84 Te 0.35058187903452 0.65470288088891 0.19056923044208 127.600 > 59 85 Te 0.35058187903452 0.34529711911109 0.80943076955792 127.600 > 61 86 Te 0.35058187903452 0.84529711911109 0.80943076955792 127.600 > 61 87 Te 0.14941812096548 0.34529711911109 0.69056923044208 127.600 > 63 88 Te 0.14941812096548 0.84529711911109 0.69056923044208 127.600 > 63 89 Te 0.50000000000000 0.41440874641078 0.67134949991975 127.600 > 65 90 Te 0.50000000000000 0.91440874641078 0.67134949991975 127.600 > 65 91 Te 0.50000000000000 0.16440874641078 0.82865050008025 127.600 > 67 92 Te 0.50000000000000 0.66440874641078 0.82865050008025 127.600 > 67 93 Te 0.50000000000000 0.33559125358922 0.17134949991975 127.600 > 69 94 Te 0.50000000000000 0.83559125358922 0.17134949991975 127.600 > 69 95 Te 0.50000000000000 0.08559125358922 0.32865050008025 127.600 > 71 96 Te 0.50000000000000 0.58559125358922 0.32865050008025 127.600 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9071809 0.0000000 0.0000000 0.0000000 8.4256265 0.0000000 0.0000000 0.0000000 8.4032577 -------------------------- Born effective charges -------------------------- 1 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 -0.1466689 0.0000000 0.1524256 1.4403541 2 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 0.1466689 0.0000000 -0.1524256 1.4403541 3 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 -0.1466689 0.0000000 0.1524256 1.4403541 4 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 0.1466689 0.0000000 -0.1524256 1.4403541 5 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 0.1621776 0.0000000 -0.0942775 1.1282112 6 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 -0.1621776 0.0000000 0.0942775 1.1282112 7 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 -0.1621776 0.0000000 0.0942775 1.1282112 8 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 0.1621776 0.0000000 -0.0942775 1.1282112 9 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 -0.5703731 0.0000000 -0.6138576 2.7274526 10 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 0.5703731 0.0000000 0.6138576 2.7274526 11 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 -0.5703731 0.0000000 -0.6138576 2.7274526 12 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 0.5703731 0.0000000 0.6138576 2.7274526 13 Te -2.0639231 0.3314693 0.2243580 -0.1498046 -2.0383214 -0.4095862 -0.1574541 -0.4172438 -2.0692699 14 Te -2.0639231 -0.3314693 0.2243580 0.1498046 -2.0383214 0.4095862 -0.1574541 0.4172438 -2.0692699 15 Te -2.0639231 0.3314693 -0.2243580 -0.1498046 -2.0383214 0.4095862 0.1574541 0.4172438 -2.0692699 16 Te -2.0639231 -0.3314693 -0.2243580 0.1498046 -2.0383214 -0.4095862 0.1574541 -0.4172438 -2.0692699 17 Te -2.0639231 0.3314693 0.2243580 -0.1498046 -2.0383214 -0.4095862 -0.1574541 -0.4172438 -2.0692699 18 Te -2.0639231 -0.3314693 0.2243580 0.1498046 -2.0383214 0.4095862 -0.1574541 0.4172438 -2.0692699 19 Te -2.0639231 0.3314693 -0.2243580 -0.1498046 -2.0383214 0.4095862 0.1574541 0.4172438 -2.0692699 20 Te -2.0639231 -0.3314693 -0.2243580 0.1498046 -2.0383214 -0.4095862 0.1574541 -0.4172438 -2.0692699 21 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 -0.4912953 0.0000000 -0.4906299 -1.1574780 22 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 0.4912953 0.0000000 0.4906299 -1.1574780 23 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 0.4912953 0.0000000 0.4906299 -1.1574780 24 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 -0.4912953 0.0000000 -0.4906299 -1.1574780 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:24:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:24:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.496615520000001 -4.281213965000000 0.000000000000000 b 11.496615520000001 4.281213965000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.598909660000000 Atomic positions (fractional): 1 K 0.42255591225989 0.42255591225989 0.00000000000000 39.098 2 K 0.07744408774011 0.07744408774011 0.50000000000000 39.098 3 K 0.57744408774011 0.57744408774011 0.00000000000000 39.098 4 K 0.92255591225989 0.92255591225989 0.50000000000000 39.098 5 K 0.26452410367149 0.26452410367149 0.00000000000000 39.098 6 K 0.76452410367149 0.76452410367149 0.50000000000000 39.098 7 K 0.23547589632851 0.23547589632851 0.50000000000000 39.098 8 K 0.73547589632851 0.73547589632851 0.00000000000000 39.098 9 Sn 0.08440576244225 0.08440576244225 0.00000000000000 118.710 10 Sn 0.41559423755775 0.41559423755775 0.50000000000000 118.710 11 Sn 0.91559423755775 0.91559423755775 0.00000000000000 118.710 12 Sn 0.58440576244225 0.58440576244225 0.50000000000000 118.710 13 Te 0.15998764081235 0.54117611725670 0.69056923044208 127.600 14 Te 0.95882388274330 0.34001235918765 0.80943076955792 127.600 15 Te 0.34001235918765 0.95882388274330 0.19056923044208 127.600 16 Te 0.54117611725670 0.15998764081235 0.30943076955792 127.600 17 Te 0.84001235918765 0.45882388274330 0.30943076955792 127.600 18 Te 0.04117611725670 0.65998764081235 0.19056923044208 127.600 19 Te 0.65998764081235 0.04117611725670 0.80943076955792 127.600 20 Te 0.45882388274330 0.84001235918765 0.69056923044208 127.600 21 Te 0.67118250717844 0.32881749282156 0.67134949991975 127.600 22 Te 0.17118250717844 0.82881749282156 0.82865050008025 127.600 23 Te 0.82881749282156 0.17118250717844 0.17134949991975 127.600 24 Te 0.32881749282156 0.67118250717844 0.32865050008025 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.993231040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.124855860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.598909660000000 Atomic positions (fractional): 1 K 0.92255591225989 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.92255591225989 0.75000000000000 0.00000000000000 39.098 > 1 3 K 0.57744408774011 0.25000000000000 0.50000000000000 39.098 > 3 4 K 0.57744408774011 0.75000000000000 0.50000000000000 39.098 > 3 5 K 0.57744408774011 0.00000000000000 0.00000000000000 39.098 > 5 6 K 0.57744408774011 0.50000000000000 0.00000000000000 39.098 > 5 7 K 0.92255591225989 0.00000000000000 0.50000000000000 39.098 > 7 8 K 0.92255591225989 0.50000000000000 0.50000000000000 39.098 > 7 9 K 0.76452410367149 0.25000000000000 0.00000000000000 39.098 > 9 10 K 0.76452410367149 0.75000000000000 0.00000000000000 39.098 > 9 11 K 0.76452410367149 0.00000000000000 0.50000000000000 39.098 > 11 12 K 0.76452410367149 0.50000000000000 0.50000000000000 39.098 > 11 13 K 0.73547589632851 0.25000000000000 0.50000000000000 39.098 > 13 14 K 0.73547589632851 0.75000000000000 0.50000000000000 39.098 > 13 15 K 0.73547589632851 0.00000000000000 0.00000000000000 39.098 > 15 16 K 0.73547589632851 0.50000000000000 0.00000000000000 39.098 > 15 17 K 0.42255591225989 0.00000000000000 0.00000000000000 39.098 > 1 18 K 0.42255591225989 0.50000000000000 0.00000000000000 39.098 > 1 19 K 0.07744408774011 0.00000000000000 0.50000000000000 39.098 > 3 20 K 0.07744408774011 0.50000000000000 0.50000000000000 39.098 > 3 21 K 0.07744408774011 0.25000000000000 0.00000000000000 39.098 > 5 22 K 0.07744408774011 0.75000000000000 0.00000000000000 39.098 > 5 23 K 0.42255591225989 0.25000000000000 0.50000000000000 39.098 > 7 24 K 0.42255591225989 0.75000000000000 0.50000000000000 39.098 > 7 25 K 0.26452410367149 0.00000000000000 0.00000000000000 39.098 > 9 26 K 0.26452410367149 0.50000000000000 0.00000000000000 39.098 > 9 27 K 0.26452410367149 0.25000000000000 0.50000000000000 39.098 > 11 28 K 0.26452410367149 0.75000000000000 0.50000000000000 39.098 > 11 29 K 0.23547589632851 0.00000000000000 0.50000000000000 39.098 > 13 30 K 0.23547589632851 0.50000000000000 0.50000000000000 39.098 > 13 31 K 0.23547589632851 0.25000000000000 0.00000000000000 39.098 > 15 32 K 0.23547589632851 0.75000000000000 0.00000000000000 39.098 > 15 33 Sn 0.58440576244225 0.25000000000000 0.00000000000000 118.710 > 33 34 Sn 0.58440576244225 0.75000000000000 0.00000000000000 118.710 > 33 35 Sn 0.91559423755775 0.25000000000000 0.50000000000000 118.710 > 35 36 Sn 0.91559423755775 0.75000000000000 0.50000000000000 118.710 > 35 37 Sn 0.91559423755775 0.00000000000000 0.00000000000000 118.710 > 37 38 Sn 0.91559423755775 0.50000000000000 0.00000000000000 118.710 > 37 39 Sn 0.58440576244225 0.00000000000000 0.50000000000000 118.710 > 39 40 Sn 0.58440576244225 0.50000000000000 0.50000000000000 118.710 > 39 41 Sn 0.08440576244225 0.00000000000000 0.00000000000000 118.710 > 33 42 Sn 0.08440576244225 0.50000000000000 0.00000000000000 118.710 > 33 43 Sn 0.41559423755775 0.00000000000000 0.50000000000000 118.710 > 35 44 Sn 0.41559423755775 0.50000000000000 0.50000000000000 118.710 > 35 45 Sn 0.41559423755775 0.25000000000000 0.00000000000000 118.710 > 37 46 Sn 0.41559423755775 0.75000000000000 0.00000000000000 118.710 > 37 47 Sn 0.08440576244225 0.25000000000000 0.50000000000000 118.710 > 39 48 Sn 0.08440576244225 0.75000000000000 0.50000000000000 118.710 > 39 49 Te 0.85058187903452 0.34529711911109 0.69056923044208 127.600 > 49 50 Te 0.85058187903452 0.84529711911109 0.69056923044208 127.600 > 49 51 Te 0.64941812096548 0.34529711911109 0.80943076955792 127.600 > 51 52 Te 0.64941812096548 0.84529711911109 0.80943076955792 127.600 > 51 53 Te 0.64941812096548 0.15470288088891 0.19056923044208 127.600 > 53 54 Te 0.64941812096548 0.65470288088891 0.19056923044208 127.600 > 53 55 Te 0.85058187903452 0.15470288088891 0.30943076955792 127.600 > 55 56 Te 0.85058187903452 0.65470288088891 0.30943076955792 127.600 > 55 57 Te 0.64941812096548 0.40470288088891 0.30943076955792 127.600 > 57 58 Te 0.64941812096548 0.90470288088891 0.30943076955792 127.600 > 57 59 Te 0.85058187903452 0.40470288088891 0.19056923044208 127.600 > 59 60 Te 0.85058187903452 0.90470288088891 0.19056923044208 127.600 > 59 61 Te 0.85058187903452 0.09529711911109 0.80943076955792 127.600 > 61 62 Te 0.85058187903452 0.59529711911109 0.80943076955792 127.600 > 61 63 Te 0.64941812096548 0.09529711911109 0.69056923044208 127.600 > 63 64 Te 0.64941812096548 0.59529711911109 0.69056923044208 127.600 > 63 65 Te 0.00000000000000 0.16440874641078 0.67134949991975 127.600 > 65 66 Te 0.00000000000000 0.66440874641078 0.67134949991975 127.600 > 65 67 Te 0.00000000000000 0.41440874641078 0.82865050008025 127.600 > 67 68 Te 0.00000000000000 0.91440874641078 0.82865050008025 127.600 > 67 69 Te 0.00000000000000 0.08559125358922 0.17134949991975 127.600 > 69 70 Te 0.00000000000000 0.58559125358922 0.17134949991975 127.600 > 69 71 Te 0.00000000000000 0.33559125358922 0.32865050008025 127.600 > 71 72 Te 0.00000000000000 0.83559125358922 0.32865050008025 127.600 > 71 73 Te 0.35058187903452 0.09529711911109 0.69056923044208 127.600 > 49 74 Te 0.35058187903452 0.59529711911109 0.69056923044208 127.600 > 49 75 Te 0.14941812096548 0.09529711911109 0.80943076955792 127.600 > 51 76 Te 0.14941812096548 0.59529711911109 0.80943076955792 127.600 > 51 77 Te 0.14941812096548 0.40470288088891 0.19056923044208 127.600 > 53 78 Te 0.14941812096548 0.90470288088891 0.19056923044208 127.600 > 53 79 Te 0.35058187903452 0.40470288088891 0.30943076955792 127.600 > 55 80 Te 0.35058187903452 0.90470288088891 0.30943076955792 127.600 > 55 81 Te 0.14941812096548 0.15470288088891 0.30943076955792 127.600 > 57 82 Te 0.14941812096548 0.65470288088891 0.30943076955792 127.600 > 57 83 Te 0.35058187903452 0.15470288088891 0.19056923044208 127.600 > 59 84 Te 0.35058187903452 0.65470288088891 0.19056923044208 127.600 > 59 85 Te 0.35058187903452 0.34529711911109 0.80943076955792 127.600 > 61 86 Te 0.35058187903452 0.84529711911109 0.80943076955792 127.600 > 61 87 Te 0.14941812096548 0.34529711911109 0.69056923044208 127.600 > 63 88 Te 0.14941812096548 0.84529711911109 0.69056923044208 127.600 > 63 89 Te 0.50000000000000 0.41440874641078 0.67134949991975 127.600 > 65 90 Te 0.50000000000000 0.91440874641078 0.67134949991975 127.600 > 65 91 Te 0.50000000000000 0.16440874641078 0.82865050008025 127.600 > 67 92 Te 0.50000000000000 0.66440874641078 0.82865050008025 127.600 > 67 93 Te 0.50000000000000 0.33559125358922 0.17134949991975 127.600 > 69 94 Te 0.50000000000000 0.83559125358922 0.17134949991975 127.600 > 69 95 Te 0.50000000000000 0.08559125358922 0.32865050008025 127.600 > 71 96 Te 0.50000000000000 0.58559125358922 0.32865050008025 127.600 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9071809 0.0000000 0.0000000 0.0000000 8.4256265 0.0000000 0.0000000 0.0000000 8.4032577 -------------------------- Born effective charges -------------------------- 1 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 -0.1466689 0.0000000 0.1524256 1.4403541 2 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 0.1466689 0.0000000 -0.1524256 1.4403541 3 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 -0.1466689 0.0000000 0.1524256 1.4403541 4 K 0.4692903 0.0000000 0.0000000 0.0000000 1.4355814 0.1466689 0.0000000 -0.1524256 1.4403541 5 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 0.1621776 0.0000000 -0.0942775 1.1282112 6 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 -0.1621776 0.0000000 0.0942775 1.1282112 7 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 -0.1621776 0.0000000 0.0942775 1.1282112 8 K 2.2372186 0.0000000 0.0000000 0.0000000 1.1114391 0.1621776 0.0000000 -0.0942775 1.1282112 9 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 -0.5703731 0.0000000 -0.6138576 2.7274526 10 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 0.5703731 0.0000000 0.6138576 2.7274526 11 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 -0.5703731 0.0000000 -0.6138576 2.7274526 12 Sn 1.5187328 0.0000000 0.0000000 0.0000000 2.6660221 0.5703731 0.0000000 0.6138576 2.7274526 13 Te -2.0639231 0.3314693 0.2243580 -0.1498046 -2.0383214 -0.4095862 -0.1574541 -0.4172438 -2.0692699 14 Te -2.0639231 -0.3314693 0.2243580 0.1498046 -2.0383214 0.4095862 -0.1574541 0.4172438 -2.0692699 15 Te -2.0639231 0.3314693 -0.2243580 -0.1498046 -2.0383214 0.4095862 0.1574541 0.4172438 -2.0692699 16 Te -2.0639231 -0.3314693 -0.2243580 0.1498046 -2.0383214 -0.4095862 0.1574541 -0.4172438 -2.0692699 17 Te -2.0639231 0.3314693 0.2243580 -0.1498046 -2.0383214 -0.4095862 -0.1574541 -0.4172438 -2.0692699 18 Te -2.0639231 -0.3314693 0.2243580 0.1498046 -2.0383214 0.4095862 -0.1574541 0.4172438 -2.0692699 19 Te -2.0639231 0.3314693 -0.2243580 -0.1498046 -2.0383214 0.4095862 0.1574541 0.4172438 -2.0692699 20 Te -2.0639231 -0.3314693 -0.2243580 0.1498046 -2.0383214 -0.4095862 0.1574541 -0.4172438 -2.0692699 21 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 -0.4912953 0.0000000 -0.4906299 -1.1574780 22 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 0.4912953 0.0000000 0.4906299 -1.1574780 23 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 0.4912953 0.0000000 0.4906299 -1.1574780 24 Te -0.0973955 0.0000000 0.0000000 0.0000000 -1.1363999 -0.4912953 0.0000000 -0.4906299 -1.1574780 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 315, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/52) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 52 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 0.905 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 0.962 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.034 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.251 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.650 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/52) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 14.801 -8.539 0.000) 17.088 0.315 ( 4.202 -13.914 0.000) 14.535 0.504 ( 4.062 -23.027 0.000) 23.383 0.931 ( -3.040 -4.078 0.000) 5.086 0.939 ( -4.878 -3.675 0.000) 6.107 1.010 ( 4.316 -3.085 0.000) 5.306 1.021 ( 0.598 -0.390 0.000) 0.714 1.141 ( -0.966 2.422 0.000) 2.607 1.187 ( -0.706 -2.802 0.000) 2.890 1.266 ( -0.049 1.128 0.000) 1.129 1.301 ( 4.518 -3.326 0.000) 5.610 1.358 ( 2.029 0.091 0.000) 2.031 1.368 ( 1.258 -1.436 0.000) 1.909 1.427 ( -1.472 -1.139 0.000) 1.861 1.502 ( -0.941 1.366 0.000) 1.659 1.622 ( -0.104 -2.111 0.000) 2.113 1.646 ( -0.650 2.672 0.000) 2.750 1.752 ( -2.417 0.980 0.000) 2.608 1.766 ( -1.199 1.235 0.000) 1.721 1.827 ( 4.250 1.326 0.000) 4.452 1.851 ( -2.910 2.366 0.000) 3.751 1.870 ( -3.687 2.985 0.000) 4.744 1.905 ( -2.583 6.034 0.000) 6.563 1.922 ( -4.346 -1.906 0.000) 4.746 1.977 ( 2.456 2.426 0.000) 3.452 1.984 ( 4.071 -0.471 0.000) 4.098 2.075 ( -0.926 0.475 0.000) 1.040 2.081 ( 0.033 1.551 0.000) 1.552 2.190 ( -0.318 -5.203 0.000) 5.212 2.263 ( 0.952 -0.349 0.000) 1.014 2.304 ( -0.510 1.850 0.000) 1.919 2.307 ( 0.019 1.396 0.000) 1.396 2.431 ( -0.311 0.373 0.000) 0.486 2.435 ( -0.815 -3.287 0.000) 3.386 2.618 ( -4.062 0.606 0.000) 4.107 2.619 ( 0.338 1.834 0.000) 1.865 2.763 ( -1.614 -0.741 0.000) 1.776 2.788 ( -0.467 1.118 0.000) 1.212 2.881 ( -8.354 1.301 0.000) 8.454 3.005 ( 2.935 3.354 0.000) 4.457 3.061 ( 14.385 1.490 0.000) 14.462 3.144 ( 0.838 -2.946 0.000) 3.062 3.233 ( 0.596 -0.480 0.000) 0.765 3.285 ( -0.336 -0.725 0.000) 0.799 3.289 ( 0.243 -0.542 0.000) 0.594 3.323 ( 1.318 1.344 0.000) 1.882 3.359 ( 0.212 2.414 0.000) 2.424 3.456 ( 0.295 -1.214 0.000) 1.249 3.469 ( -0.296 0.190 0.000) 0.352 3.510 ( 0.768 -2.911 0.000) 3.011 3.511 ( -0.126 -3.264 0.000) 3.266 3.526 ( -0.476 -0.186 0.000) 0.511 3.655 ( -1.503 1.914 0.000) 2.434 3.682 ( -0.433 0.286 0.000) 0.519 3.726 ( -1.124 1.689 0.000) 2.028 3.749 ( -0.052 -0.613 0.000) 0.616 3.767 ( 2.042 0.172 0.000) 2.049 3.989 ( 3.362 5.539 0.000) 6.480 4.111 ( -0.059 -0.118 0.000) 0.132 4.128 ( -0.466 0.361 0.000) 0.590 4.362 ( 0.091 0.194 0.000) 0.214 4.368 ( -0.011 0.095 0.000) 0.096 5.060 ( 0.057 -0.866 0.000) 0.868 5.114 ( -2.076 -0.621 0.000) 2.167 5.123 ( -0.367 -1.025 0.000) 1.089 5.241 ( 2.165 2.556 0.000) 3.349 5.544 ( 0.523 0.178 0.000) 0.553 5.545 ( -0.255 0.276 0.000) 0.376 5.580 ( -0.415 -0.965 0.000) 1.050 5.653 ( 0.967 -0.058 0.000) 0.969 5.682 ( -0.271 1.954 0.000) 1.973 5.796 ( -4.176 -0.195 0.000) 4.180 ======================= Grid point 2 (3/52) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 13.586 -10.715 0.000) 17.303 0.593 ( 3.690 -11.583 0.000) 12.156 0.915 ( 0.592 -15.597 0.000) 15.608 0.980 ( -1.963 4.008 0.000) 4.462 0.991 ( -6.055 -4.135 0.000) 7.332 1.031 ( 0.035 -6.749 0.000) 6.749 1.059 ( -3.349 3.266 0.000) 4.678 1.115 ( 2.970 -3.657 0.000) 4.711 1.225 ( 4.189 4.068 0.000) 5.839 1.274 ( 1.256 -5.588 0.000) 5.728 1.307 ( -0.818 3.115 0.000) 3.220 1.374 ( 5.738 -0.103 0.000) 5.739 1.438 ( -2.004 2.768 0.000) 3.417 1.441 ( 0.256 -1.910 0.000) 1.927 1.522 ( -0.190 -4.921 0.000) 4.924 1.590 ( -1.016 0.743 0.000) 1.259 1.618 ( 0.626 0.107 0.000) 0.635 1.674 ( -8.964 6.481 0.000) 11.061 1.720 ( -0.671 0.411 0.000) 0.787 1.790 ( -1.567 2.235 0.000) 2.730 1.804 ( 4.177 -2.217 0.000) 4.729 1.833 ( 1.554 0.582 0.000) 1.659 1.864 ( 0.753 1.409 0.000) 1.598 1.907 ( -3.241 -0.180 0.000) 3.246 1.943 ( 5.713 5.312 0.000) 7.801 1.977 ( -1.189 4.733 0.000) 4.880 2.026 ( 1.049 -1.728 0.000) 2.021 2.081 ( -2.663 -0.036 0.000) 2.663 2.248 ( -1.544 2.082 0.000) 2.592 2.256 ( 0.021 1.385 0.000) 1.385 2.287 ( -0.266 -0.631 0.000) 0.685 2.295 ( -0.611 -2.938 0.000) 3.001 2.412 ( -0.637 0.478 0.000) 0.796 2.485 ( -2.150 -2.608 0.000) 3.380 2.568 ( 0.773 3.509 0.000) 3.593 2.576 ( -1.628 1.230 0.000) 2.041 2.765 ( 1.973 1.003 0.000) 2.213 2.786 ( -2.114 -2.739 0.000) 3.460 2.809 ( -7.757 -0.058 0.000) 7.758 2.938 ( 2.993 5.408 0.000) 6.181 3.137 ( 11.954 0.637 0.000) 11.971 3.199 ( -3.552 -2.973 0.000) 4.632 3.248 ( 1.171 -0.087 0.000) 1.174 3.278 ( -2.038 0.384 0.000) 2.073 3.321 ( 1.493 -0.160 0.000) 1.502 3.323 ( 0.900 -1.729 0.000) 1.949 3.336 ( 1.483 0.123 0.000) 1.488 3.441 ( -0.841 2.076 0.000) 2.240 3.490 ( 0.222 -1.954 0.000) 1.967 3.531 ( -0.782 -0.494 0.000) 0.925 3.553 ( 1.146 -0.464 0.000) 1.236 3.592 ( -0.002 -2.563 0.000) 2.563 3.604 ( -0.732 -0.366 0.000) 0.818 3.676 ( -0.361 -0.155 0.000) 0.393 3.687 ( 0.362 1.522 0.000) 1.565 3.762 ( -0.516 -0.785 0.000) 0.939 3.774 ( 1.804 0.608 0.000) 1.904 3.875 ( -0.741 6.812 0.000) 6.853 4.112 ( -0.256 -0.067 0.000) 0.265 4.117 ( -0.332 0.348 0.000) 0.481 4.360 ( 0.139 0.077 0.000) 0.158 4.365 ( -0.028 0.161 0.000) 0.164 5.081 ( 0.046 -1.127 0.000) 1.128 5.110 ( -0.769 0.030 0.000) 0.770 5.144 ( -1.017 -1.579 0.000) 1.878 5.202 ( 1.549 2.537 0.000) 2.972 5.540 ( -0.502 -0.076 0.000) 0.508 5.544 ( 0.906 0.415 0.000) 0.997 5.593 ( -1.283 -0.920 0.000) 1.579 5.637 ( 0.173 2.300 0.000) 2.307 5.673 ( 2.199 -0.805 0.000) 2.342 5.759 ( -2.897 1.183 0.000) 3.129 ======================= Grid point 3 (4/52) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 1.775 -7.716 0.000) 7.918 0.817 ( -1.775 7.716 0.000) 7.918 0.839 ( 9.127 -8.019 0.000) 12.149 0.839 ( -9.127 8.019 0.000) 12.149 1.097 ( -2.248 -2.924 0.000) 3.689 1.097 ( 2.248 2.924 0.000) 3.689 1.130 ( 0.284 -4.602 0.000) 4.611 1.130 ( -0.284 4.602 0.000) 4.611 1.224 ( 3.334 -2.653 0.000) 4.260 1.224 ( -3.334 2.653 0.000) 4.260 1.384 ( 1.806 -2.731 0.000) 3.274 1.384 ( -1.806 2.731 0.000) 3.274 1.413 ( -1.916 -2.723 0.000) 3.330 1.413 ( 1.916 2.723 0.000) 3.330 1.542 ( 1.952 -1.132 0.000) 2.256 1.542 ( -1.952 1.132 0.000) 2.256 1.633 ( -0.218 -2.893 0.000) 2.901 1.633 ( 0.218 2.893 0.000) 2.901 1.781 ( 0.690 -6.698 0.000) 6.733 1.781 ( -0.690 6.698 0.000) 6.733 1.791 ( -3.311 -2.990 0.000) 4.462 1.791 ( 3.311 2.990 0.000) 4.462 1.883 ( -1.466 -1.735 0.000) 2.272 1.883 ( 1.466 1.735 0.000) 2.272 1.911 ( -2.453 -3.627 0.000) 4.379 1.911 ( 2.453 3.627 0.000) 4.379 2.059 ( 0.495 -0.937 0.000) 1.059 2.059 ( -0.495 0.937 0.000) 1.059 2.217 ( -0.975 -1.153 0.000) 1.510 2.217 ( 0.975 1.153 0.000) 1.510 2.306 ( 0.649 -0.992 0.000) 1.185 2.306 ( -0.649 0.992 0.000) 1.185 2.456 ( 1.045 -3.803 0.000) 3.944 2.456 ( -1.045 3.803 0.000) 3.944 2.548 ( 0.428 -0.937 0.000) 1.030 2.548 ( -0.428 0.937 0.000) 1.030 2.772 ( -5.358 -0.944 0.000) 5.441 2.772 ( 5.358 0.944 0.000) 5.441 2.850 ( -3.020 -5.464 0.000) 6.243 2.850 ( 3.020 5.464 0.000) 6.243 3.197 ( -8.543 -1.300 0.000) 8.641 3.197 ( 8.543 1.300 0.000) 8.641 3.257 ( -2.071 -0.011 0.000) 2.071 3.257 ( 2.071 0.011 0.000) 2.071 3.333 ( -1.063 -0.531 0.000) 1.188 3.333 ( 1.063 0.531 0.000) 1.188 3.385 ( 1.273 -2.636 0.000) 2.928 3.385 ( -1.273 2.636 0.000) 2.928 3.525 ( 0.356 -1.005 0.000) 1.066 3.525 ( -0.356 1.005 0.000) 1.066 3.561 ( 0.660 -0.627 0.000) 0.910 3.561 ( -0.660 0.627 0.000) 0.910 3.673 ( -0.365 -0.743 0.000) 0.828 3.673 ( 0.365 0.743 0.000) 0.828 3.731 ( 1.104 -6.684 0.000) 6.774 3.731 ( -1.104 6.684 0.000) 6.774 3.771 ( -1.173 -0.736 0.000) 1.385 3.771 ( 1.173 0.736 0.000) 1.385 4.112 ( -0.128 -0.119 0.000) 0.175 4.112 ( 0.128 0.119 0.000) 0.175 4.362 ( 0.099 -0.132 0.000) 0.165 4.362 ( -0.099 0.132 0.000) 0.165 5.100 ( 0.177 -0.681 0.000) 0.704 5.100 ( -0.177 0.681 0.000) 0.704 5.169 ( -1.512 -1.974 0.000) 2.487 5.169 ( 1.512 1.974 0.000) 2.487 5.541 ( -0.790 -0.453 0.000) 0.911 5.541 ( 0.790 0.453 0.000) 0.911 5.604 ( -1.083 -1.409 0.000) 1.777 5.604 ( 1.083 1.409 0.000) 1.777 5.713 ( 2.674 -1.370 0.000) 3.004 5.713 ( -2.674 1.370 0.000) 3.004 ======================= Grid point 8 (5/52) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.127 ( 8.336 0.000 0.000) 8.336 0.201 ( 13.346 0.000 0.000) 13.346 0.403 ( 27.291 0.000 0.000) 27.291 0.841 ( -5.605 -0.000 0.000) 5.605 0.862 ( -5.988 -0.000 0.000) 5.988 0.995 ( 3.771 0.000 0.000) 3.771 1.008 ( 4.597 0.000 0.000) 4.597 1.163 ( 1.765 0.000 0.000) 1.765 1.167 ( -1.861 -0.000 0.000) 1.861 1.256 ( -0.350 -0.000 0.000) 0.350 1.305 ( 8.666 0.000 0.000) 8.666 1.346 ( 0.456 0.000 0.000) 0.456 1.401 ( -3.657 -0.000 0.000) 3.657 1.405 ( 3.565 0.000 0.000) 3.565 1.508 ( -2.184 -0.000 0.000) 2.184 1.607 ( 2.728 0.000 0.000) 2.728 1.668 ( 0.756 0.000 0.000) 0.756 1.717 ( -4.209 -0.000 0.000) 4.209 1.806 ( -0.030 -0.000 0.000) 0.030 1.838 ( -4.770 -0.000 0.000) 4.770 1.847 ( -0.794 -0.000 0.000) 0.794 1.875 ( 1.896 0.000 0.000) 1.896 1.894 ( -4.523 -0.000 0.000) 4.523 1.932 ( -11.961 -0.000 0.000) 11.961 1.987 ( -5.513 -0.000 0.000) 5.513 2.001 ( 0.560 0.000 0.000) 0.560 2.017 ( 4.785 0.000 0.000) 4.785 2.080 ( 5.207 0.000 0.000) 5.207 2.187 ( 4.591 0.000 0.000) 4.591 2.271 ( 2.004 0.000 0.000) 2.004 2.322 ( 0.154 0.000 0.000) 0.154 2.333 ( -0.864 -0.000 0.000) 0.864 2.386 ( -0.303 -0.000 0.000) 0.303 2.432 ( -0.204 -0.000 0.000) 0.204 2.567 ( -3.609 -0.000 0.000) 3.609 2.639 ( 0.488 0.000 0.000) 0.488 2.741 ( -2.723 -0.000 0.000) 2.723 2.790 ( -0.961 -0.000 0.000) 0.961 2.829 ( -12.432 -0.000 0.000) 12.432 3.060 ( 3.282 0.000 0.000) 3.282 3.132 ( 2.338 0.000 0.000) 2.338 3.233 ( 0.830 0.000 0.000) 0.830 3.268 ( -1.206 -0.000 0.000) 1.206 3.289 ( 0.273 0.000 0.000) 0.273 3.297 ( 11.497 0.000 0.000) 11.497 3.355 ( 2.361 0.000 0.000) 2.361 3.408 ( 1.720 0.000 0.000) 1.720 3.435 ( -0.396 -0.000 0.000) 0.396 3.461 ( -0.533 -0.000 0.000) 0.533 3.470 ( 0.720 0.000 0.000) 0.720 3.475 ( -0.415 -0.000 0.000) 0.415 3.524 ( -0.729 -0.000 0.000) 0.729 3.665 ( -1.546 -0.000 0.000) 1.546 3.681 ( 0.066 0.000 0.000) 0.066 3.702 ( -0.293 -0.000 0.000) 0.293 3.742 ( -0.112 -0.000 0.000) 0.112 3.785 ( 2.099 0.000 0.000) 2.099 4.083 ( -5.981 -0.000 0.000) 5.981 4.110 ( 0.103 0.000 0.000) 0.103 4.232 ( 1.066 0.000 0.000) 1.066 4.365 ( 0.089 0.000 0.000) 0.089 4.369 ( -0.028 -0.000 0.000) 0.028 5.049 ( -0.133 -0.000 0.000) 0.133 5.052 ( 0.136 0.000 0.000) 0.136 5.110 ( -0.449 -0.000 0.000) 0.449 5.329 ( -0.038 -0.000 0.000) 0.038 5.547 ( -0.508 -0.000 0.000) 0.508 5.550 ( 0.866 0.000 0.000) 0.866 5.568 ( -0.090 -0.000 0.000) 0.090 5.660 ( 1.205 0.000 0.000) 1.205 5.668 ( -0.655 -0.000 0.000) 0.655 5.703 ( -0.090 -0.000 0.000) 0.090 ======================= Grid point 9 (6/52) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 8.275 -10.092 0.000) 13.051 0.443 ( 8.475 -14.520 0.000) 16.812 0.640 ( 12.840 -8.362 0.000) 15.322 0.857 ( -6.168 -3.985 0.000) 7.344 0.891 ( -0.221 -7.094 0.000) 7.097 1.028 ( 0.157 0.610 0.000) 0.630 1.078 ( 4.804 -2.970 0.000) 5.648 1.114 ( -2.381 3.502 0.000) 4.235 1.201 ( 2.917 -2.237 0.000) 3.676 1.283 ( 2.550 -1.139 0.000) 2.793 1.350 ( -1.430 2.045 0.000) 2.495 1.372 ( 0.917 -2.929 0.000) 3.069 1.423 ( 4.410 0.584 0.000) 4.448 1.424 ( 2.220 -4.939 0.000) 5.415 1.473 ( -1.336 1.609 0.000) 2.092 1.626 ( 0.272 0.166 0.000) 0.319 1.639 ( 0.332 3.501 0.000) 3.517 1.708 ( -1.768 -0.984 0.000) 2.024 1.728 ( -11.279 6.513 0.000) 13.024 1.767 ( -0.072 0.090 0.000) 0.116 1.828 ( -2.454 1.796 0.000) 3.041 1.854 ( -3.540 -2.260 0.000) 4.200 1.888 ( 2.300 0.150 0.000) 2.305 1.901 ( -0.355 1.907 0.000) 1.940 1.946 ( -4.708 -2.817 0.000) 5.486 2.028 ( -3.544 -0.967 0.000) 3.674 2.040 ( 3.553 1.033 0.000) 3.700 2.139 ( 5.350 3.783 0.000) 6.552 2.196 ( 1.131 -3.032 0.000) 3.236 2.282 ( 0.491 0.210 0.000) 0.534 2.290 ( -0.554 2.777 0.000) 2.832 2.308 ( 0.144 1.482 0.000) 1.489 2.417 ( -1.837 1.004 0.000) 2.094 2.417 ( -1.367 -2.606 0.000) 2.943 2.558 ( -3.464 -1.131 0.000) 3.644 2.625 ( 0.464 1.842 0.000) 1.900 2.728 ( -2.854 -0.982 0.000) 3.018 2.740 ( -9.804 -0.060 0.000) 9.804 2.788 ( 1.019 0.001 0.000) 1.019 3.056 ( 4.148 3.305 0.000) 5.303 3.151 ( -0.511 -0.680 0.000) 0.851 3.245 ( 0.787 -0.538 0.000) 0.953 3.253 ( 4.426 1.357 0.000) 4.629 3.275 ( 0.134 1.513 0.000) 1.519 3.305 ( 3.489 0.373 0.000) 3.509 3.354 ( 2.474 1.514 0.000) 2.901 3.387 ( 5.758 2.632 0.000) 6.331 3.464 ( -0.283 0.269 0.000) 0.390 3.466 ( 1.142 -1.061 0.000) 1.559 3.507 ( -0.492 -3.269 0.000) 3.305 3.513 ( -1.066 -0.371 0.000) 1.128 3.527 ( 1.258 -3.233 0.000) 3.469 3.638 ( 0.050 1.936 0.000) 1.937 3.680 ( 0.065 0.332 0.000) 0.338 3.707 ( -1.287 0.293 0.000) 1.320 3.745 ( -0.641 -0.440 0.000) 0.777 3.793 ( 0.848 0.314 0.000) 0.904 3.986 ( -4.607 5.141 0.000) 6.903 4.111 ( 0.134 0.030 0.000) 0.138 4.150 ( 3.135 3.665 0.000) 4.822 4.364 ( 0.110 0.171 0.000) 0.203 4.368 ( -0.022 0.088 0.000) 0.091 5.061 ( 0.117 -0.821 0.000) 0.830 5.085 ( -1.555 -1.876 0.000) 2.437 5.114 ( -0.732 -0.781 0.000) 1.071 5.273 ( 1.818 3.511 0.000) 3.954 5.539 ( -0.443 0.263 0.000) 0.516 5.557 ( 1.212 0.128 0.000) 1.219 5.573 ( -0.540 -0.445 0.000) 0.699 5.674 ( 1.571 -0.455 0.000) 1.636 5.675 ( -0.612 1.349 0.000) 1.481 5.728 ( -3.847 -1.933 0.000) 4.305 ======================= Grid point 10 (7/52) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 5.119 -9.931 0.000) 11.173 0.739 ( 11.036 -9.120 0.000) 14.317 0.900 ( -5.990 -1.541 0.000) 6.185 0.915 ( -1.000 -14.460 0.000) 14.494 0.954 ( -1.232 5.925 0.000) 6.051 1.004 ( -3.561 2.828 0.000) 4.547 1.056 ( 3.690 -6.595 0.000) 7.557 1.159 ( 3.013 -1.578 0.000) 3.402 1.267 ( -2.487 2.290 0.000) 3.381 1.286 ( 3.598 3.326 0.000) 4.900 1.304 ( 1.370 -3.654 0.000) 3.902 1.398 ( -3.927 1.197 0.000) 4.106 1.423 ( -1.600 2.756 0.000) 3.186 1.477 ( 5.603 -2.431 0.000) 6.108 1.543 ( 4.215 -1.815 0.000) 4.589 1.554 ( -5.731 3.693 0.000) 6.818 1.583 ( -0.285 -1.036 0.000) 1.075 1.653 ( 1.623 -3.729 0.000) 4.067 1.699 ( -1.037 0.624 0.000) 1.210 1.758 ( -2.625 2.295 0.000) 3.487 1.814 ( -0.409 -2.860 0.000) 2.889 1.850 ( -4.011 -0.145 0.000) 4.013 1.877 ( 1.042 2.090 0.000) 2.336 1.899 ( 4.183 1.460 0.000) 4.430 1.943 ( -2.849 3.263 0.000) 4.332 1.983 ( -0.383 1.327 0.000) 1.381 2.039 ( 0.719 -0.200 0.000) 0.746 2.078 ( 2.313 2.687 0.000) 3.545 2.216 ( -2.346 2.552 0.000) 3.466 2.253 ( -0.263 1.561 0.000) 1.583 2.286 ( 0.026 -0.698 0.000) 0.698 2.298 ( 1.222 -1.762 0.000) 2.144 2.385 ( -3.020 -1.386 0.000) 3.323 2.455 ( -1.729 -1.905 0.000) 2.573 2.560 ( -0.411 -0.239 0.000) 0.476 2.580 ( 0.908 2.861 0.000) 3.001 2.698 ( -6.517 -1.643 0.000) 6.721 2.746 ( -2.449 -2.915 0.000) 3.807 2.809 ( 3.412 -0.549 0.000) 3.456 2.992 ( 3.548 6.002 0.000) 6.972 3.138 ( -4.741 0.271 0.000) 4.749 3.243 ( -2.418 0.412 0.000) 2.453 3.261 ( 0.502 -0.645 0.000) 0.817 3.282 ( 5.674 0.529 0.000) 5.699 3.336 ( 0.807 -2.246 0.000) 2.387 3.342 ( 1.660 1.177 0.000) 2.035 3.387 ( 6.554 2.607 0.000) 7.053 3.426 ( -1.072 2.582 0.000) 2.796 3.499 ( 0.988 -1.692 0.000) 1.959 3.523 ( -0.400 -0.863 0.000) 0.951 3.570 ( 0.893 -0.004 0.000) 0.893 3.593 ( 0.469 0.238 0.000) 0.526 3.606 ( 0.559 -3.829 0.000) 3.870 3.669 ( -0.744 0.375 0.000) 0.834 3.688 ( -0.022 0.631 0.000) 0.631 3.747 ( -1.858 -0.542 0.000) 1.935 3.789 ( 0.233 0.454 0.000) 0.510 3.843 ( -3.315 6.107 0.000) 6.949 4.111 ( 0.164 0.036 0.000) 0.168 4.124 ( 1.126 1.045 0.000) 1.537 4.362 ( 0.095 0.077 0.000) 0.122 4.365 ( -0.036 0.193 0.000) 0.196 5.082 ( 0.057 -1.118 0.000) 1.119 5.100 ( -0.559 -0.571 0.000) 0.799 5.128 ( -1.067 -1.262 0.000) 1.652 5.225 ( 1.330 2.670 0.000) 2.983 5.533 ( -0.405 0.053 0.000) 0.408 5.559 ( 1.072 0.612 0.000) 1.235 5.577 ( -0.790 -0.660 0.000) 1.029 5.643 ( 0.873 1.674 0.000) 1.888 5.702 ( 1.617 -1.220 0.000) 2.026 5.711 ( -3.418 0.523 0.000) 3.458 ======================= Grid point 11 (8/52) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -5.555 12.069 0.000) 13.286 0.785 ( -1.282 9.651 0.000) 9.736 0.866 ( 2.389 -7.707 0.000) 8.069 0.965 ( 5.428 -7.454 0.000) 9.221 1.064 ( -1.782 -6.418 0.000) 6.661 1.122 ( 0.819 -1.845 0.000) 2.019 1.136 ( 1.241 5.486 0.000) 5.625 1.147 ( 2.223 -0.078 0.000) 2.224 1.170 ( -3.391 4.833 0.000) 5.903 1.256 ( 1.167 -0.739 0.000) 1.381 1.310 ( -5.428 1.973 0.000) 5.775 1.363 ( -1.309 0.659 0.000) 1.465 1.410 ( -0.245 -3.989 0.000) 3.997 1.454 ( 1.908 3.356 0.000) 3.860 1.574 ( 4.952 -1.923 0.000) 5.312 1.618 ( 4.432 0.379 0.000) 4.448 1.623 ( -1.201 0.142 0.000) 1.209 1.640 ( 3.036 0.308 0.000) 3.051 1.716 ( -5.561 -0.226 0.000) 5.566 1.759 ( -5.299 -6.798 0.000) 8.619 1.773 ( -0.354 4.992 0.000) 5.005 1.813 ( 0.256 2.729 0.000) 2.741 1.832 ( -1.484 -1.285 0.000) 1.963 1.887 ( 0.217 1.731 0.000) 1.744 1.922 ( 1.180 -2.331 0.000) 2.612 1.956 ( 1.974 2.985 0.000) 3.578 2.057 ( -0.017 1.383 0.000) 1.384 2.071 ( 0.775 -2.244 0.000) 2.374 2.207 ( -0.413 -2.296 0.000) 2.333 2.231 ( 0.690 -0.571 0.000) 0.896 2.302 ( -0.021 0.721 0.000) 0.721 2.316 ( 0.513 -1.824 0.000) 1.895 2.436 ( -1.118 2.643 0.000) 2.870 2.461 ( -0.138 -5.593 0.000) 5.595 2.551 ( 0.637 1.447 0.000) 1.581 2.557 ( 0.482 -0.464 0.000) 0.669 2.705 ( -3.115 -2.521 0.000) 4.007 2.801 ( -1.387 -3.859 0.000) 4.101 2.864 ( 4.625 -2.202 0.000) 5.122 2.888 ( 1.620 5.989 0.000) 6.204 3.075 ( -6.658 1.506 0.000) 6.826 3.230 ( -1.158 -0.377 0.000) 1.218 3.280 ( 0.799 -0.823 0.000) 1.147 3.295 ( 4.086 1.707 0.000) 4.428 3.332 ( 0.865 0.837 0.000) 1.204 3.350 ( 0.744 3.983 0.000) 4.052 3.364 ( -1.479 2.598 0.000) 2.990 3.399 ( 0.527 -2.842 0.000) 2.890 3.531 ( 0.908 0.509 0.000) 1.041 3.542 ( 1.798 -0.554 0.000) 1.881 3.549 ( -0.855 1.764 0.000) 1.961 3.564 ( -0.415 -1.065 0.000) 1.143 3.662 ( -0.761 -0.544 0.000) 0.936 3.677 ( 0.714 1.870 0.000) 2.001 3.705 ( -2.304 3.467 0.000) 4.163 3.741 ( 0.349 -7.215 0.000) 7.223 3.752 ( -0.878 0.249 0.000) 0.912 3.780 ( 0.209 0.582 0.000) 0.619 4.114 ( 0.276 -0.218 0.000) 0.352 4.118 ( 0.432 0.297 0.000) 0.524 4.361 ( -0.059 0.177 0.000) 0.186 4.363 ( 0.039 -0.097 0.000) 0.104 5.098 ( -0.076 0.509 0.000) 0.514 5.103 ( 0.126 -0.893 0.000) 0.902 5.150 ( -0.821 -1.850 0.000) 2.024 5.187 ( 0.716 2.067 0.000) 2.187 5.532 ( -0.354 -0.243 0.000) 0.429 5.551 ( 0.429 0.664 0.000) 0.790 5.594 ( -0.350 -1.657 0.000) 1.694 5.626 ( 1.685 1.288 0.000) 2.121 5.672 ( -2.494 0.898 0.000) 2.651 5.742 ( 1.127 -1.763 0.000) 2.092 ======================= Grid point 12 (9/52) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -0.000 13.337 0.000) 13.337 0.565 ( -0.000 12.375 0.000) 12.375 0.909 ( -0.000 16.356 0.000) 16.356 0.997 ( 0.000 -1.534 0.000) 1.534 1.035 ( -0.000 5.500 0.000) 5.500 1.060 ( -0.000 4.909 0.000) 4.909 1.067 ( -0.000 5.524 0.000) 5.524 1.092 ( 0.000 -3.270 0.000) 3.270 1.189 ( 0.000 -5.805 0.000) 5.805 1.261 ( -0.000 3.474 0.000) 3.474 1.309 ( 0.000 -2.001 0.000) 2.001 1.327 ( -0.000 0.255 0.000) 0.255 1.439 ( -0.000 2.445 0.000) 2.445 1.470 ( 0.000 -2.344 0.000) 2.344 1.503 ( -0.000 6.493 0.000) 6.493 1.598 ( 0.000 -1.592 0.000) 1.592 1.654 ( 0.000 -0.437 0.000) 0.437 1.693 ( 0.000 -2.044 0.000) 2.044 1.763 ( 0.000 -1.704 0.000) 1.704 1.784 ( 0.000 -2.882 0.000) 2.882 1.790 ( 0.000 -7.284 0.000) 7.284 1.831 ( -0.000 3.624 0.000) 3.624 1.860 ( 0.000 -1.003 0.000) 1.003 1.864 ( 0.000 -5.877 0.000) 5.877 1.934 ( 0.000 -0.522 0.000) 0.522 1.987 ( 0.000 -3.951 0.000) 3.951 2.016 ( -0.000 2.788 0.000) 2.788 2.108 ( 0.000 -0.457 0.000) 0.457 2.255 ( 0.000 -1.556 0.000) 1.556 2.258 ( 0.000 -0.983 0.000) 0.983 2.290 ( -0.000 0.247 0.000) 0.247 2.302 ( -0.000 3.392 0.000) 3.392 2.413 ( 0.000 -1.247 0.000) 1.247 2.505 ( -0.000 3.280 0.000) 3.280 2.560 ( 0.000 -4.121 0.000) 4.121 2.592 ( 0.000 -2.399 0.000) 2.399 2.748 ( 0.000 -2.702 0.000) 2.702 2.804 ( -0.000 3.039 0.000) 3.039 2.871 ( 0.000 -3.515 0.000) 3.515 2.947 ( 0.000 -3.570 0.000) 3.570 3.004 ( -0.000 2.005 0.000) 2.005 3.235 ( 0.000 -0.234 0.000) 0.234 3.235 ( -0.000 5.894 0.000) 5.894 3.296 ( -0.000 0.001 0.000) 0.001 3.302 ( 0.000 -0.035 0.000) 0.035 3.313 ( -0.000 1.784 0.000) 1.784 3.326 ( 0.000 -0.441 0.000) 0.441 3.448 ( 0.000 -1.913 0.000) 1.913 3.490 ( -0.000 2.400 0.000) 2.400 3.539 ( -0.000 0.615 0.000) 0.615 3.543 ( -0.000 0.440 0.000) 0.440 3.591 ( -0.000 4.157 0.000) 4.157 3.616 ( 0.000 -2.117 0.000) 2.117 3.680 ( -0.000 0.213 0.000) 0.213 3.682 ( 0.000 -1.974 0.000) 1.974 3.753 ( 0.000 -0.444 0.000) 0.444 3.765 ( -0.000 0.858 0.000) 0.858 3.877 ( 0.000 -6.198 0.000) 6.198 4.115 ( -0.000 0.187 0.000) 0.187 4.123 ( 0.000 -0.438 0.000) 0.438 4.359 ( 0.000 -0.068 0.000) 0.068 4.366 ( 0.000 -0.149 0.000) 0.149 5.081 ( -0.000 1.135 0.000) 1.135 5.117 ( 0.000 -0.492 0.000) 0.492 5.152 ( -0.000 1.723 0.000) 1.723 5.189 ( 0.000 -2.333 0.000) 2.333 5.537 ( 0.000 -0.348 0.000) 0.348 5.544 ( -0.000 0.140 0.000) 0.140 5.607 ( -0.000 1.368 0.000) 1.368 5.636 ( 0.000 -2.549 0.000) 2.549 5.651 ( -0.000 0.285 0.000) 0.285 5.783 ( 0.000 -1.817 0.000) 1.817 ======================= Grid point 15 (10/52) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 5.939 0.000 0.000) 5.939 0.377 ( 10.432 0.000 0.000) 10.432 0.762 ( -4.756 -0.000 0.000) 4.756 0.768 ( -6.427 -0.000 0.000) 6.427 0.774 ( 22.577 0.000 0.000) 22.577 1.033 ( 1.456 0.000 0.000) 1.456 1.082 ( 5.076 0.000 0.000) 5.076 1.137 ( -1.793 -0.000 0.000) 1.793 1.215 ( 4.700 0.000 0.000) 4.700 1.259 ( 0.550 0.000 0.000) 0.550 1.340 ( -4.153 -0.000 0.000) 4.153 1.367 ( 2.092 0.000 0.000) 2.092 1.396 ( -0.272 -0.000 0.000) 0.272 1.452 ( 2.517 0.000 0.000) 2.517 1.492 ( 3.742 0.000 0.000) 3.742 1.625 ( -1.404 -0.000 0.000) 1.404 1.692 ( 2.870 0.000 0.000) 2.870 1.699 ( 2.737 0.000 0.000) 2.737 1.729 ( -14.397 -0.000 0.000) 14.397 1.768 ( -4.834 -0.000 0.000) 4.834 1.792 ( -1.849 -0.000 0.000) 1.849 1.834 ( -3.418 -0.000 0.000) 3.418 1.839 ( -0.693 -0.000 0.000) 0.693 1.885 ( -7.825 -0.000 0.000) 7.825 1.896 ( 0.857 0.000 0.000) 0.857 2.010 ( 0.507 0.000 0.000) 0.507 2.082 ( 3.802 0.000 0.000) 3.802 2.153 ( 4.301 0.000 0.000) 4.301 2.236 ( 2.172 0.000 0.000) 2.172 2.292 ( 0.223 0.000 0.000) 0.223 2.325 ( 0.312 0.000 0.000) 0.312 2.326 ( 0.404 0.000 0.000) 0.404 2.377 ( -0.834 -0.000 0.000) 0.834 2.429 ( -0.200 -0.000 0.000) 0.200 2.508 ( -3.967 -0.000 0.000) 3.967 2.646 ( 0.443 0.000 0.000) 0.443 2.671 ( -8.390 -0.000 0.000) 8.390 2.699 ( -2.523 -0.000 0.000) 2.523 2.794 ( 1.458 0.000 0.000) 1.458 3.117 ( 4.145 0.000 0.000) 4.145 3.144 ( -0.822 -0.000 0.000) 0.822 3.242 ( -2.431 -0.000 0.000) 2.431 3.246 ( 0.904 0.000 0.000) 0.904 3.290 ( -0.086 -0.000 0.000) 0.086 3.394 ( 1.731 0.000 0.000) 1.731 3.394 ( 2.641 0.000 0.000) 2.641 3.438 ( 0.721 0.000 0.000) 0.721 3.453 ( -0.500 -0.000 0.000) 0.500 3.467 ( -0.537 -0.000 0.000) 0.537 3.475 ( -0.041 -0.000 0.000) 0.041 3.497 ( 9.795 0.000 0.000) 9.795 3.510 ( -1.114 -0.000 0.000) 1.114 3.670 ( 2.104 0.000 0.000) 2.104 3.682 ( 0.054 0.000 0.000) 0.054 3.698 ( -0.292 -0.000 0.000) 0.292 3.736 ( -0.957 -0.000 0.000) 0.957 3.797 ( -0.645 -0.000 0.000) 0.645 3.984 ( -6.786 -0.000 0.000) 6.786 4.114 ( 0.327 0.000 0.000) 0.327 4.241 ( 0.284 0.000 0.000) 0.284 4.366 ( 0.088 0.000 0.000) 0.088 4.368 ( -0.024 -0.000 0.000) 0.024 5.047 ( -0.133 -0.000 0.000) 0.133 5.054 ( 0.137 0.000 0.000) 0.137 5.103 ( -0.426 -0.000 0.000) 0.426 5.329 ( -0.036 -0.000 0.000) 0.036 5.539 ( -0.409 -0.000 0.000) 0.409 5.566 ( 1.085 0.000 0.000) 1.085 5.567 ( -0.103 -0.000 0.000) 0.103 5.656 ( -0.874 -0.000 0.000) 0.874 5.679 ( 1.102 0.000 0.000) 1.102 5.702 ( -0.091 -0.000 0.000) 0.091 ======================= Grid point 16 (11/52) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 3.030 -18.738 0.000) 18.981 0.524 ( 5.585 -7.548 0.000) 9.389 0.731 ( 0.299 -1.964 0.000) 1.987 0.773 ( -4.499 -4.430 0.000) 6.314 0.982 ( 8.787 -5.218 0.000) 10.219 1.027 ( -0.145 1.953 0.000) 1.959 1.084 ( -1.249 4.154 0.000) 4.338 1.142 ( 3.193 -2.362 0.000) 3.972 1.262 ( 4.720 -1.281 0.000) 4.891 1.306 ( -2.793 1.372 0.000) 3.112 1.322 ( 2.049 -3.483 0.000) 4.040 1.374 ( -5.245 0.174 0.000) 5.247 1.391 ( 1.501 -2.433 0.000) 2.859 1.470 ( 1.703 -0.382 0.000) 1.745 1.538 ( 5.193 -1.408 0.000) 5.380 1.562 ( -9.394 5.191 0.000) 10.733 1.615 ( -1.363 -0.298 0.000) 1.395 1.669 ( 3.139 4.621 0.000) 5.587 1.705 ( -0.049 0.488 0.000) 0.491 1.765 ( 0.783 -2.031 0.000) 2.177 1.788 ( -3.072 2.038 0.000) 3.687 1.802 ( -3.133 -1.982 0.000) 3.707 1.860 ( -3.496 -3.089 0.000) 4.665 1.909 ( -0.487 -4.058 0.000) 4.087 1.911 ( 0.651 -0.992 0.000) 1.186 1.994 ( -1.046 1.845 0.000) 2.121 2.083 ( 1.914 2.133 0.000) 2.866 2.192 ( 1.166 5.093 0.000) 5.225 2.229 ( 3.194 -4.224 0.000) 5.296 2.266 ( -0.968 2.526 0.000) 2.705 2.299 ( 0.366 2.199 0.000) 2.229 2.309 ( -0.120 1.800 0.000) 1.804 2.380 ( -2.486 2.912 0.000) 3.829 2.401 ( -0.645 -2.386 0.000) 2.471 2.526 ( -0.988 -2.495 0.000) 2.683 2.632 ( -4.257 -0.897 0.000) 4.350 2.632 ( 0.430 1.703 0.000) 1.757 2.693 ( -1.520 -1.024 0.000) 1.833 2.813 ( 1.715 -0.737 0.000) 1.867 3.112 ( 2.884 3.515 0.000) 4.546 3.128 ( -1.741 0.786 0.000) 1.911 3.231 ( -2.154 -0.320 0.000) 2.177 3.254 ( 0.345 -0.231 0.000) 0.416 3.284 ( 0.188 -0.264 0.000) 0.324 3.340 ( 0.843 1.729 0.000) 1.923 3.384 ( 1.268 1.722 0.000) 2.138 3.466 ( 0.605 0.920 0.000) 1.102 3.479 ( 0.966 -0.999 0.000) 1.390 3.490 ( -1.373 -1.437 0.000) 1.987 3.506 ( -0.166 -3.122 0.000) 3.127 3.518 ( 7.090 3.069 0.000) 7.725 3.542 ( 0.924 -3.300 0.000) 3.427 3.654 ( 1.370 2.218 0.000) 2.608 3.682 ( 0.161 0.895 0.000) 0.910 3.694 ( -0.210 0.144 0.000) 0.255 3.726 ( -2.118 -0.019 0.000) 2.118 3.790 ( -0.753 -0.071 0.000) 0.757 3.909 ( -4.041 3.338 0.000) 5.242 4.115 ( 0.209 0.118 0.000) 0.240 4.184 ( 1.213 4.002 0.000) 4.181 4.365 ( 0.031 0.159 0.000) 0.162 4.368 ( -0.011 0.086 0.000) 0.086 5.063 ( 0.060 -0.779 0.000) 0.781 5.071 ( -0.438 -1.784 0.000) 1.837 5.106 ( -0.367 -0.512 0.000) 0.630 5.290 ( 0.577 3.074 0.000) 3.128 5.534 ( -0.187 0.233 0.000) 0.299 5.567 ( -0.225 -0.094 0.000) 0.244 5.574 ( 0.788 0.054 0.000) 0.790 5.666 ( -0.506 -0.504 0.000) 0.714 5.692 ( 0.703 -0.676 0.000) 0.975 5.693 ( -1.144 0.524 0.000) 1.258 ======================= Grid point 17 (12/52) ======================= q-point: ( 0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 -8.997 0.000) 8.997 0.830 ( 0.000 -7.607 0.000) 7.607 0.845 ( 0.000 -1.260 0.000) 1.260 0.895 ( 0.000 -15.132 0.000) 15.132 0.945 ( -0.000 4.699 0.000) 4.699 0.974 ( -0.000 3.484 0.000) 3.484 1.101 ( 0.000 -4.393 0.000) 4.393 1.189 ( 0.000 -0.482 0.000) 0.482 1.240 ( -0.000 3.927 0.000) 3.927 1.316 ( -0.000 3.147 0.000) 3.147 1.326 ( 0.000 -3.222 0.000) 3.222 1.352 ( 0.000 -0.941 0.000) 0.941 1.389 ( -0.000 6.803 0.000) 6.803 1.510 ( 0.000 -0.421 0.000) 0.421 1.530 ( 0.000 -7.215 0.000) 7.215 1.589 ( -0.000 3.106 0.000) 3.106 1.616 ( 0.000 -1.125 0.000) 1.125 1.621 ( 0.000 -4.581 0.000) 4.581 1.706 ( -0.000 0.812 0.000) 0.812 1.732 ( -0.000 2.667 0.000) 2.667 1.809 ( 0.000 -0.032 0.000) 0.032 1.815 ( 0.000 -2.255 0.000) 2.255 1.895 ( 0.000 -0.952 0.000) 0.952 1.908 ( -0.000 6.555 0.000) 6.555 1.930 ( -0.000 0.387 0.000) 0.387 1.978 ( 0.000 -2.120 0.000) 2.120 2.046 ( -0.000 0.890 0.000) 0.890 2.100 ( -0.000 3.591 0.000) 3.591 2.196 ( -0.000 2.283 0.000) 2.283 2.252 ( -0.000 2.819 0.000) 2.819 2.286 ( 0.000 -0.718 0.000) 0.718 2.322 ( -0.000 1.499 0.000) 1.499 2.346 ( 0.000 -5.685 0.000) 5.685 2.441 ( 0.000 -1.501 0.000) 1.501 2.559 ( 0.000 -0.891 0.000) 0.891 2.588 ( -0.000 2.728 0.000) 2.728 2.645 ( 0.000 -2.020 0.000) 2.020 2.725 ( 0.000 -2.912 0.000) 2.912 2.843 ( 0.000 -1.528 0.000) 1.528 3.022 ( -0.000 6.409 0.000) 6.409 3.092 ( -0.000 1.965 0.000) 1.965 3.222 ( -0.000 0.057 0.000) 0.057 3.264 ( 0.000 -0.800 0.000) 0.800 3.314 ( 0.000 -0.779 0.000) 0.779 3.343 ( 0.000 -2.175 0.000) 2.175 3.359 ( -0.000 1.319 0.000) 1.319 3.416 ( -0.000 3.150 0.000) 3.150 3.458 ( -0.000 5.036 0.000) 5.036 3.514 ( 0.000 -1.932 0.000) 1.932 3.519 ( 0.000 -1.237 0.000) 1.237 3.572 ( -0.000 0.445 0.000) 0.445 3.599 ( 0.000 -2.305 0.000) 2.305 3.613 ( 0.000 -1.042 0.000) 1.042 3.660 ( -0.000 0.726 0.000) 0.726 3.704 ( 0.000 -0.476 0.000) 0.476 3.707 ( -0.000 0.504 0.000) 0.504 3.788 ( -0.000 0.154 0.000) 0.154 3.813 ( -0.000 4.657 0.000) 4.657 4.113 ( -0.000 0.031 0.000) 0.031 4.135 ( -0.000 1.520 0.000) 1.520 4.363 ( -0.000 0.068 0.000) 0.068 4.365 ( -0.000 0.211 0.000) 0.211 5.082 ( 0.000 -1.121 0.000) 1.121 5.096 ( 0.000 -0.782 0.000) 0.782 5.119 ( 0.000 -1.084 0.000) 1.084 5.235 ( -0.000 2.671 0.000) 2.671 5.530 ( -0.000 0.118 0.000) 0.118 5.568 ( -0.000 0.782 0.000) 0.782 5.571 ( 0.000 -0.596 0.000) 0.596 5.662 ( -0.000 1.451 0.000) 1.451 5.672 ( -0.000 0.228 0.000) 0.228 5.714 ( 0.000 -1.367 0.000) 1.367 ======================= Grid point 24 (13/52) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 0.000 0.000) 0.000 0.468 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 1.266 ( -0.000 -0.000 0.000) 0.000 1.306 ( -0.000 -0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.746 ( -0.000 -0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.784 ( -0.000 -0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.679 ( -0.000 -0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.160 ( -0.000 -0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.417 ( -0.000 -0.000 0.000) 0.000 3.447 ( -0.000 -0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.783 ( -0.000 -0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 5.046 ( 0.000 0.000 0.000) 0.000 5.055 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.536 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.648 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 41 (14/52) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 0.000 0.000 13.495) 13.495 0.279 ( 0.000 0.000 14.086) 14.086 0.478 ( 0.000 0.000 23.541) 23.541 0.928 ( 0.000 0.000 1.763) 1.763 0.943 ( 0.000 0.000 2.013) 2.013 0.978 ( 0.000 0.000 3.556) 3.556 1.013 ( 0.000 0.000 -1.133) 1.133 1.084 ( 0.000 0.000 -6.137) 6.137 1.199 ( 0.000 0.000 1.383) 1.383 1.256 ( 0.000 0.000 3.258) 3.258 1.278 ( 0.000 0.000 0.185) 0.185 1.348 ( 0.000 0.000 -1.900) 1.900 1.435 ( 0.000 0.000 0.738) 0.738 1.452 ( 0.000 0.000 7.627) 7.627 1.505 ( 0.000 0.000 -2.100) 2.100 1.600 ( 0.000 0.000 1.606) 1.606 1.658 ( 0.000 0.000 -0.094) 0.094 1.762 ( 0.000 0.000 -1.366) 1.366 1.764 ( 0.000 0.000 -1.101) 1.101 1.826 ( 0.000 0.000 -2.551) 2.551 1.853 ( 0.000 0.000 -0.228) 0.228 1.881 ( 0.000 0.000 -0.862) 0.862 1.970 ( 0.000 0.000 -2.519) 2.519 1.973 ( 0.000 0.000 -4.319) 4.319 1.996 ( 0.000 0.000 -3.183) 3.183 2.007 ( 0.000 0.000 -1.984) 1.984 2.023 ( 0.000 0.000 6.712) 6.712 2.057 ( 0.000 0.000 2.043) 2.043 2.096 ( 0.000 0.000 -2.640) 2.640 2.264 ( 0.000 0.000 0.737) 0.737 2.305 ( 0.000 0.000 -2.369) 2.369 2.322 ( 0.000 0.000 0.129) 0.129 2.391 ( 0.000 0.000 -0.009) 0.009 2.490 ( 0.000 0.000 4.556) 4.556 2.598 ( 0.000 0.000 -3.703) 3.703 2.599 ( 0.000 0.000 0.249) 0.249 2.814 ( 0.000 0.000 0.988) 0.988 2.851 ( 0.000 0.000 2.162) 2.162 2.937 ( 0.000 0.000 -0.801) 0.801 2.973 ( 0.000 0.000 1.041) 1.041 3.056 ( 0.000 0.000 2.221) 2.221 3.098 ( 0.000 0.000 -0.891) 0.891 3.241 ( 0.000 0.000 1.381) 1.381 3.252 ( 0.000 0.000 -3.194) 3.194 3.285 ( 0.000 0.000 0.333) 0.333 3.291 ( 0.000 0.000 -2.717) 2.717 3.426 ( 0.000 0.000 0.612) 0.612 3.444 ( 0.000 0.000 -1.083) 1.083 3.486 ( 0.000 0.000 4.392) 4.392 3.490 ( 0.000 0.000 1.713) 1.713 3.492 ( 0.000 0.000 1.434) 1.434 3.537 ( 0.000 0.000 1.240) 1.240 3.686 ( 0.000 0.000 -1.741) 1.741 3.688 ( 0.000 0.000 -0.095) 0.095 3.745 ( 0.000 0.000 -1.297) 1.297 3.745 ( 0.000 0.000 0.287) 0.287 3.762 ( 0.000 0.000 0.263) 0.263 3.965 ( 0.000 0.000 -3.177) 3.177 4.112 ( 0.000 0.000 0.220) 0.220 4.133 ( 0.000 0.000 -0.091) 0.091 4.365 ( 0.000 0.000 0.067) 0.067 4.366 ( 0.000 0.000 -0.240) 0.240 5.056 ( 0.000 0.000 0.556) 0.556 5.120 ( 0.000 0.000 -0.430) 0.430 5.121 ( 0.000 0.000 0.687) 0.687 5.238 ( 0.000 0.000 -1.263) 1.263 5.547 ( 0.000 0.000 0.339) 0.339 5.573 ( 0.000 0.000 0.381) 0.381 5.640 ( 0.000 0.000 -1.015) 1.015 5.672 ( 0.000 0.000 -0.077) 0.077 5.686 ( 0.000 0.000 -1.650) 1.650 5.718 ( 0.000 0.000 -0.707) 0.707 ======================= Grid point 42 (15/52) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 7.711 -6.540 9.732) 14.034 0.408 ( 2.950 -10.546 8.397) 13.800 0.679 ( 3.641 -14.630 14.624) 21.004 0.940 ( -2.966 -3.099 1.204) 4.455 0.953 ( -3.539 -2.472 1.158) 4.470 1.002 ( 3.178 -2.182 0.562) 3.896 1.045 ( 1.661 -0.628 0.382) 1.816 1.094 ( -0.536 -0.691 -4.041) 4.135 1.214 ( -0.405 -2.340 2.608) 3.527 1.254 ( -0.912 1.979 -1.091) 2.437 1.295 ( 4.018 -1.701 1.079) 4.494 1.345 ( 2.987 1.026 -1.207) 3.381 1.409 ( -0.944 1.504 1.757) 2.498 1.479 ( -1.813 0.028 -0.210) 1.826 1.508 ( 0.539 -3.023 5.180) 6.022 1.622 ( 0.207 -0.576 0.358) 0.709 1.651 ( -1.307 0.852 0.466) 1.629 1.715 ( -1.899 3.050 -2.047) 4.135 1.746 ( -0.530 0.969 -2.163) 2.429 1.805 ( 2.875 3.065 -1.255) 4.386 1.843 ( -2.660 0.952 -2.390) 3.701 1.875 ( -6.581 2.252 -1.069) 7.037 1.894 ( 0.368 2.330 -1.244) 2.667 1.933 ( -1.891 -0.032 1.465) 2.393 1.976 ( 2.871 0.117 -1.299) 3.153 2.005 ( 2.667 1.977 3.575) 4.879 2.052 ( 0.768 1.173 -2.193) 2.603 2.076 ( -1.291 -1.207 -0.011) 1.767 2.170 ( 1.248 -5.003 -1.540) 5.382 2.275 ( 0.077 0.219 -0.349) 0.419 2.295 ( -0.141 -0.095 1.276) 1.287 2.318 ( 0.197 0.471 0.489) 0.707 2.397 ( -1.210 -0.768 -1.344) 1.965 2.501 ( -0.855 -1.318 4.247) 4.529 2.585 ( 0.653 1.669 -3.369) 3.816 2.602 ( -1.839 -0.160 -0.604) 1.942 2.795 ( -0.952 1.222 0.861) 1.772 2.819 ( -2.443 0.451 3.934) 4.653 2.879 ( -8.022 0.706 -0.167) 8.055 3.023 ( 3.875 2.619 1.635) 4.955 3.054 ( 9.273 0.507 -0.012) 9.287 3.137 ( 1.421 -2.685 -0.710) 3.120 3.236 ( 0.778 0.602 0.358) 1.046 3.258 ( 0.029 -0.566 -3.245) 3.295 3.277 ( 1.307 1.118 -2.735) 3.231 3.303 ( -0.072 -1.380 1.522) 2.056 3.384 ( 0.267 2.499 0.288) 2.530 3.472 ( -0.269 0.038 1.460) 1.485 3.479 ( -0.098 0.623 -0.058) 0.634 3.498 ( -0.032 -2.719 0.770) 2.826 3.536 ( 0.063 -3.082 2.472) 3.951 3.547 ( 0.286 -0.855 1.607) 1.842 3.670 ( -2.420 1.164 0.194) 2.692 3.687 ( -0.022 0.716 0.311) 0.781 3.715 ( -1.135 1.435 -1.021) 2.096 3.754 ( 0.242 -0.407 0.175) 0.505 3.755 ( 2.453 0.771 -0.685) 2.661 3.944 ( 1.621 3.572 -3.722) 5.407 4.113 ( -0.118 -0.068 0.142) 0.197 4.127 ( -0.622 0.295 -0.080) 0.694 4.362 ( 0.042 0.278 -0.068) 0.289 4.365 ( 0.053 0.151 -0.233) 0.283 5.060 ( -0.001 -0.582 0.237) 0.629 5.115 ( -1.002 -0.002 -0.194) 1.021 5.128 ( -0.277 -0.819 0.485) 0.991 5.225 ( 1.043 1.743 -1.301) 2.412 5.547 ( 0.402 0.161 0.287) 0.519 5.573 ( -0.100 0.569 0.998) 1.153 5.595 ( -1.198 1.258 1.725) 2.448 5.643 ( 0.839 0.126 -0.996) 1.308 5.669 ( -0.026 1.657 -1.271) 2.088 5.757 ( -1.982 -0.827 -2.813) 3.539 ======================= Grid point 43 (16/52) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 9.489 -9.694 4.904) 14.425 0.655 ( 4.539 -10.942 5.108) 12.900 0.976 ( -0.032 -9.142 5.083) 10.460 0.987 ( -3.046 -2.330 0.989) 3.961 1.002 ( -2.329 -2.339 1.467) 3.611 1.033 ( -1.015 -3.237 0.729) 3.470 1.058 ( -1.085 0.052 -0.757) 1.324 1.109 ( 1.535 -2.752 -0.700) 3.229 1.207 ( 2.291 2.909 -1.594) 4.032 1.285 ( 1.865 -4.070 1.087) 4.607 1.313 ( 0.085 2.817 0.178) 2.824 1.373 ( 5.309 -0.206 0.020) 5.313 1.393 ( 0.980 -0.545 -1.785) 2.108 1.431 ( -1.686 2.792 -1.942) 3.796 1.563 ( -4.242 -0.403 1.632) 4.563 1.581 ( -2.669 1.859 -1.196) 3.466 1.624 ( -1.582 4.896 -3.143) 6.029 1.637 ( -0.589 -0.304 0.759) 1.007 1.718 ( -2.816 -0.006 0.293) 2.831 1.769 ( 3.237 2.634 -2.574) 4.903 1.805 ( 0.800 -2.577 0.563) 2.757 1.821 ( -1.219 0.120 0.375) 1.281 1.907 ( 0.057 0.275 0.285) 0.400 1.921 ( -0.579 0.343 3.300) 3.368 1.939 ( 3.342 5.704 -0.506) 6.630 2.000 ( -0.013 1.261 2.334) 2.653 2.028 ( 2.265 -1.128 0.995) 2.719 2.098 ( -2.639 -1.122 1.415) 3.198 2.229 ( -0.560 -0.706 -0.909) 1.279 2.283 ( 0.280 1.224 1.060) 1.643 2.298 ( -1.170 -2.085 0.857) 2.540 2.310 ( -0.039 0.052 1.611) 1.612 2.398 ( -1.608 -0.882 -1.127) 2.152 2.512 ( -2.031 -0.330 1.980) 2.856 2.542 ( 0.783 2.558 -2.231) 3.483 2.579 ( -0.956 1.141 0.579) 1.597 2.772 ( 1.510 1.015 0.553) 1.901 2.815 ( -6.613 -0.222 0.728) 6.656 2.821 ( -2.730 -2.318 3.370) 4.918 2.962 ( 2.664 5.108 2.422) 6.249 3.123 ( 9.548 0.210 -1.121) 9.616 3.185 ( -2.972 -2.087 -1.211) 3.828 3.241 ( 2.964 0.435 -0.563) 3.048 3.260 ( -0.928 -0.279 -1.912) 2.143 3.284 ( 0.858 -1.106 -2.860) 3.184 3.340 ( 1.137 1.282 -0.843) 1.910 3.345 ( 0.386 -1.428 1.880) 2.392 3.443 ( -0.937 1.940 0.308) 2.176 3.491 ( -0.072 -1.702 0.167) 1.712 3.543 ( -0.493 -1.385 1.130) 1.854 3.562 ( 0.974 -0.114 0.997) 1.398 3.606 ( 0.037 -3.089 1.286) 3.347 3.614 ( -1.396 1.603 0.654) 2.224 3.675 ( -0.075 0.337 0.040) 0.348 3.685 ( 0.386 1.141 -0.237) 1.228 3.751 ( 1.500 1.296 -2.331) 3.060 3.769 ( -0.286 -0.860 0.623) 1.100 3.858 ( -0.588 4.900 -1.428) 5.138 4.112 ( -0.293 -0.025 0.006) 0.294 4.116 ( -0.397 0.313 -0.062) 0.509 4.358 ( 0.079 0.172 -0.268) 0.328 4.362 ( 0.018 0.232 -0.352) 0.422 5.077 ( 0.004 -1.033 -0.286) 1.072 5.107 ( -0.512 0.257 -0.334) 0.663 5.145 ( -0.862 -1.274 0.079) 1.540 5.193 ( 1.183 2.109 -0.821) 2.554 5.546 ( 0.767 0.293 0.311) 0.878 5.554 ( -0.574 0.426 1.283) 1.469 5.592 ( -1.144 -0.659 -0.073) 1.322 5.627 ( 0.025 1.829 -0.874) 2.028 5.661 ( 2.016 -0.560 -1.106) 2.366 5.736 ( -2.165 1.031 -2.166) 3.231 ======================= Grid point 44 (17/52) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 4.787 -8.423 2.072) 9.907 0.834 ( -4.787 8.423 2.072) 9.907 0.884 ( 5.902 -8.010 3.701) 10.616 0.884 ( -5.902 8.010 3.701) 10.616 1.099 ( -1.562 -3.033 0.059) 3.412 1.099 ( 1.562 3.033 0.059) 3.412 1.129 ( 0.003 -3.166 0.079) 3.167 1.129 ( -0.003 3.166 0.079) 3.167 1.226 ( -0.043 -3.425 0.483) 3.459 1.226 ( 0.043 3.425 0.483) 3.459 1.373 ( -1.477 0.160 -1.088) 1.841 1.373 ( 1.477 -0.160 -1.088) 1.841 1.395 ( -1.489 -2.317 -1.888) 3.340 1.395 ( 1.489 2.317 -1.888) 3.340 1.529 ( -1.699 -1.436 -1.684) 2.790 1.529 ( 1.699 1.436 -1.684) 2.790 1.594 ( 0.861 -1.611 -2.859) 3.393 1.594 ( -0.861 1.611 -2.859) 3.393 1.776 ( -2.706 -0.573 0.122) 2.769 1.776 ( 2.706 0.573 0.122) 2.769 1.814 ( -2.861 -6.123 0.203) 6.762 1.814 ( 2.861 6.123 0.203) 6.762 1.879 ( -4.237 0.774 1.065) 4.437 1.879 ( 4.237 -0.774 1.065) 4.437 1.957 ( -1.561 -3.438 4.446) 5.833 1.957 ( 1.561 3.438 4.446) 5.833 2.081 ( -0.978 -0.996 1.650) 2.162 2.081 ( 0.978 0.996 1.650) 2.162 2.241 ( -1.172 -2.035 1.858) 2.994 2.241 ( 1.172 2.035 1.858) 2.994 2.311 ( -0.640 0.182 0.373) 0.762 2.311 ( 0.640 -0.182 0.373) 0.762 2.448 ( -0.350 -4.334 -0.990) 4.460 2.448 ( 0.350 4.334 -0.990) 4.460 2.550 ( -0.525 -1.615 0.530) 1.779 2.550 ( 0.525 1.615 0.530) 1.779 2.780 ( -4.948 -0.829 0.688) 5.064 2.780 ( 4.948 0.829 0.688) 5.064 2.879 ( -3.012 -5.155 2.930) 6.650 2.879 ( 3.012 5.155 2.930) 6.650 3.174 ( -6.543 -0.795 -1.814) 6.836 3.174 ( 6.543 0.795 -1.814) 6.836 3.256 ( -3.812 -0.765 -0.481) 3.918 3.256 ( 3.812 0.765 -0.481) 3.918 3.312 ( -0.926 -1.655 -2.479) 3.121 3.312 ( 0.926 1.655 -2.479) 3.121 3.395 ( 0.858 -2.229 1.210) 2.678 3.395 ( -0.858 2.229 1.210) 2.678 3.533 ( -0.028 -2.073 0.494) 2.131 3.533 ( 0.028 2.073 0.494) 2.131 3.571 ( -0.281 -0.699 0.909) 1.181 3.571 ( 0.281 0.699 0.909) 1.181 3.670 ( -0.279 -0.604 -0.172) 0.688 3.670 ( 0.279 0.604 -0.172) 0.688 3.703 ( 0.293 -3.861 -1.928) 4.325 3.703 ( -0.293 3.861 -1.928) 4.325 3.788 ( -0.581 -1.753 1.017) 2.108 3.788 ( 0.581 1.753 1.017) 2.108 4.111 ( -0.107 -0.103 -0.052) 0.157 4.111 ( 0.107 0.103 -0.052) 0.157 4.358 ( 0.024 -0.112 -0.405) 0.421 4.358 ( -0.024 0.112 -0.405) 0.421 5.095 ( 0.095 -0.762 -0.446) 0.888 5.095 ( -0.095 0.762 -0.446) 0.888 5.165 ( -1.275 -1.651 -0.360) 2.117 5.165 ( 1.275 1.651 -0.360) 2.117 5.547 ( -0.850 -0.215 0.634) 1.082 5.547 ( 0.850 0.215 0.634) 1.082 5.601 ( -0.841 -1.142 -0.357) 1.462 5.601 ( 0.841 1.142 -0.357) 1.462 5.696 ( -0.483 -0.519 -1.626) 1.774 5.696 ( 0.483 0.519 -1.626) 1.774 ======================= Grid point 49 (18/52) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 4.063 0.000 13.080) 13.697 0.359 ( 10.268 0.000 9.968) 14.311 0.586 ( 13.224 0.000 16.724) 21.321 0.876 ( -4.929 -0.000 3.177) 5.864 0.895 ( -4.745 -0.000 2.639) 5.429 1.023 ( 3.696 0.000 2.647) 4.546 1.040 ( 3.100 0.000 0.235) 3.109 1.077 ( -0.839 -0.000 -5.882) 5.942 1.195 ( 1.416 0.000 2.851) 3.183 1.256 ( -1.600 -0.000 -1.034) 1.905 1.327 ( 7.025 0.000 1.169) 7.122 1.378 ( 2.883 0.000 -0.539) 2.933 1.400 ( -3.650 -0.000 0.077) 3.651 1.454 ( 0.403 0.000 6.444) 6.457 1.505 ( -0.688 -0.000 0.017) 0.688 1.616 ( 1.707 0.000 0.907) 1.933 1.647 ( -1.587 -0.000 -1.113) 1.939 1.723 ( -1.569 -0.000 0.622) 1.687 1.781 ( -0.640 -0.000 -1.617) 1.739 1.808 ( -3.886 -0.000 -2.825) 4.805 1.833 ( -4.368 -0.000 -2.380) 4.974 1.866 ( 1.638 0.000 -0.586) 1.740 1.914 ( -7.224 -0.000 -1.421) 7.363 1.953 ( -4.759 -0.000 -2.358) 5.311 1.959 ( -0.446 -0.000 -3.215) 3.246 1.988 ( -2.723 -0.000 6.647) 7.183 2.037 ( 4.527 0.000 0.603) 4.567 2.111 ( 4.559 0.000 2.375) 5.141 2.143 ( 4.161 0.000 -3.977) 5.756 2.280 ( 2.040 0.000 0.466) 2.092 2.304 ( -0.233 -0.000 -1.784) 1.800 2.324 ( 0.259 0.000 0.220) 0.339 2.376 ( -1.738 -0.000 -0.744) 1.890 2.482 ( -0.767 -0.000 4.093) 4.164 2.572 ( -3.196 -0.000 0.419) 3.223 2.608 ( 1.014 0.000 -3.346) 3.496 2.793 ( -5.604 -0.000 3.493) 6.603 2.794 ( -1.822 -0.000 0.469) 1.881 2.824 ( -8.849 -0.000 0.353) 8.856 3.072 ( 2.510 0.000 0.986) 2.697 3.135 ( 3.329 0.000 0.495) 3.366 3.170 ( 15.208 0.000 -4.694) 15.916 3.246 ( 0.650 0.000 1.035) 1.222 3.253 ( 0.144 0.000 -3.208) 3.211 3.279 ( -0.898 -0.000 0.455) 1.007 3.316 ( 3.494 0.000 -2.438) 4.260 3.433 ( -1.049 -0.000 -0.661) 1.240 3.436 ( 1.312 0.000 0.132) 1.319 3.486 ( -0.231 -0.000 2.260) 2.272 3.489 ( -0.362 -0.000 1.414) 1.460 3.494 ( 0.639 0.000 3.118) 3.183 3.541 ( 0.367 0.000 1.660) 1.700 3.661 ( -1.444 -0.000 -0.593) 1.561 3.691 ( -0.140 -0.000 -0.875) 0.886 3.711 ( -2.519 -0.000 0.373) 2.547 3.748 ( -0.059 -0.000 0.544) 0.547 3.785 ( 1.864 0.000 -0.062) 1.865 4.006 ( 0.338 0.000 -6.598) 6.607 4.112 ( -0.020 -0.000 0.121) 0.122 4.132 ( 1.462 0.000 -1.477) 2.078 4.366 ( 0.088 0.000 0.069) 0.112 4.367 ( 0.072 0.000 -0.198) 0.211 5.055 ( -0.069 -0.000 0.603) 0.607 5.100 ( -1.850 -0.000 1.282) 2.250 5.117 ( -0.436 -0.000 0.700) 0.825 5.258 ( 1.856 0.000 -3.003) 3.531 5.551 ( 0.510 0.000 0.125) 0.525 5.574 ( 0.264 0.000 0.583) 0.640 5.620 ( -3.056 -0.000 0.518) 3.099 5.666 ( -0.746 -0.000 -0.142) 0.760 5.667 ( -1.991 -0.000 -0.504) 2.054 5.705 ( 0.267 0.000 0.193) 0.329 ======================= Grid point 50 (19/52) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 5.433 -9.726 6.582) 12.940 0.520 ( 10.817 -7.529 5.917) 14.447 0.767 ( 6.183 -8.561 11.211) 15.401 0.890 ( -4.391 -3.984 2.998) 6.644 0.902 ( -0.636 -4.281 1.429) 4.558 1.043 ( 1.752 -0.016 1.675) 2.424 1.062 ( 0.083 0.514 -3.578) 3.615 1.096 ( 1.785 -0.922 -0.456) 2.060 1.230 ( 2.626 -1.937 2.696) 4.233 1.252 ( 1.080 0.055 -2.328) 2.567 1.345 ( -0.270 0.994 -1.093) 1.501 1.395 ( 3.991 -0.677 1.586) 4.348 1.409 ( 1.804 -0.398 -0.955) 2.079 1.452 ( -1.507 0.884 1.371) 2.221 1.513 ( 0.657 -1.701 4.345) 4.712 1.617 ( -0.782 1.036 -0.953) 1.610 1.624 ( -2.362 1.730 -0.993) 3.091 1.684 ( -1.886 2.622 -0.172) 3.234 1.732 ( -7.460 3.200 -2.075) 8.379 1.752 ( -0.735 -0.661 -0.937) 1.363 1.817 ( -2.872 0.375 -1.160) 3.120 1.849 ( 2.043 1.656 -1.698) 3.130 1.885 ( -2.987 0.487 0.429) 3.057 1.907 ( -0.901 -1.676 0.813) 2.069 1.975 ( -1.440 -1.778 1.005) 2.499 2.018 ( -1.205 -1.955 2.003) 3.048 2.068 ( 2.613 0.179 1.639) 3.090 2.112 ( 4.313 5.033 -3.060) 7.301 2.191 ( 1.660 -3.292 -0.132) 3.689 2.272 ( -0.810 1.673 -0.699) 1.986 2.299 ( 0.916 -0.014 1.424) 1.693 2.322 ( 0.238 0.603 0.674) 0.935 2.369 ( -2.323 -0.545 -2.131) 3.199 2.479 ( -2.156 -0.520 3.463) 4.112 2.566 ( -2.364 -1.144 0.703) 2.719 2.597 ( 0.756 1.755 -2.927) 3.496 2.743 ( -8.637 -0.466 0.577) 8.669 2.775 ( -3.227 -0.316 3.708) 4.926 2.787 ( -0.343 -0.212 0.378) 0.553 3.068 ( 3.603 2.784 1.161) 4.699 3.154 ( 0.469 -0.014 0.469) 0.663 3.214 ( 6.399 1.817 -1.931) 6.926 3.249 ( -0.173 0.394 -1.317) 1.385 3.263 ( 1.782 -0.230 -2.512) 3.088 3.301 ( 0.114 -1.947 1.822) 2.669 3.325 ( 6.893 2.075 -2.443) 7.601 3.396 ( 1.667 2.162 -0.275) 2.744 3.468 ( -0.509 0.882 -0.656) 1.211 3.476 ( -0.097 0.092 1.033) 1.041 3.495 ( -0.362 -2.494 0.804) 2.646 3.537 ( 0.002 -2.847 2.548) 3.821 3.558 ( 1.170 -1.287 1.970) 2.628 3.646 ( -0.273 1.483 0.271) 1.532 3.685 ( -0.244 0.450 0.220) 0.557 3.698 ( -1.010 0.066 -0.870) 1.334 3.751 ( -0.550 -0.445 0.520) 0.878 3.784 ( 0.746 0.979 -0.847) 1.494 3.942 ( -3.169 4.269 -4.064) 6.692 4.111 ( 0.034 0.045 0.014) 0.058 4.130 ( 1.497 1.152 -1.141) 2.207 4.363 ( 0.054 0.275 -0.125) 0.307 4.366 ( 0.071 0.176 -0.134) 0.232 5.060 ( -0.009 -0.609 0.224) 0.649 5.097 ( -1.053 -0.592 0.616) 1.356 5.120 ( -0.702 -0.661 0.589) 1.129 5.245 ( 1.380 2.096 -2.251) 3.371 5.556 ( 0.679 0.001 -0.045) 0.680 5.567 ( -0.923 1.358 1.923) 2.529 5.579 ( -0.241 -0.038 0.617) 0.663 5.649 ( -0.089 0.387 -1.721) 1.767 5.670 ( -0.019 0.275 -0.848) 0.892 5.722 ( -1.923 -0.679 -0.883) 2.222 ======================= Grid point 51 (20/52) ======================= q-point: ( 0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 4.821 -9.336 3.447) 11.059 0.764 ( 7.455 -9.214 2.409) 12.094 0.922 ( -3.032 0.842 1.704) 3.578 0.975 ( -1.240 -10.279 5.560) 11.752 0.980 ( -0.966 1.961 2.226) 3.120 1.010 ( -2.381 -0.370 1.587) 2.885 1.063 ( 2.392 -3.771 0.166) 4.469 1.142 ( 2.407 -1.742 -1.784) 3.465 1.226 ( -0.264 2.503 -3.451) 4.271 1.305 ( 1.190 -0.233 2.587) 2.857 1.318 ( 1.281 -0.194 -0.156) 1.305 1.390 ( -2.776 2.003 -1.971) 3.950 1.405 ( -1.610 2.516 -0.407) 3.015 1.465 ( 6.413 -0.539 -1.120) 6.532 1.513 ( -2.108 1.512 -1.371) 2.934 1.558 ( 0.052 1.073 -2.419) 2.647 1.592 ( -1.294 -0.050 1.205) 1.769 1.647 ( 1.203 2.847 -2.947) 4.271 1.680 ( -2.772 -3.794 1.098) 4.825 1.760 ( -3.920 1.588 -1.111) 4.373 1.791 ( 0.497 -1.225 -0.659) 1.477 1.858 ( 2.500 -1.869 -0.341) 3.140 1.869 ( -3.135 0.726 2.366) 3.994 1.927 ( 0.495 -0.391 2.703) 2.775 1.982 ( 1.355 6.645 0.521) 6.802 2.012 ( 1.240 -1.085 2.931) 3.362 2.053 ( 1.168 0.520 1.766) 2.180 2.080 ( 0.623 -0.597 0.837) 1.202 2.207 ( -2.059 0.587 -0.358) 2.171 2.282 ( -0.484 1.529 1.862) 2.457 2.294 ( 0.800 -1.979 -0.022) 2.135 2.310 ( 0.163 0.094 1.212) 1.227 2.366 ( -2.647 -2.008 -1.101) 3.500 2.481 ( -1.957 -0.965 2.292) 3.165 2.549 ( 0.224 1.999 -1.903) 2.769 2.576 ( 0.490 0.609 0.497) 0.926 2.709 ( -6.298 -1.717 1.015) 6.607 2.783 ( -2.296 -2.581 3.647) 5.023 2.805 ( 2.381 -0.763 -0.414) 2.534 3.012 ( 3.446 5.545 2.067) 6.848 3.136 ( -3.305 0.702 0.003) 3.378 3.223 ( -0.997 0.160 -1.314) 1.657 3.236 ( 1.942 0.309 -1.881) 2.721 3.278 ( 0.912 -0.271 -2.103) 2.309 3.334 ( 6.082 1.491 -0.564) 6.287 3.351 ( 0.859 -1.791 1.138) 2.289 3.368 ( 2.922 2.514 -2.086) 4.383 3.426 ( -1.321 1.993 0.484) 2.439 3.495 ( 0.816 -1.801 -0.252) 1.993 3.535 ( -0.616 -1.552 1.179) 2.044 3.580 ( 1.093 0.262 0.956) 1.475 3.606 ( 0.514 0.894 0.853) 1.339 3.611 ( 0.394 -2.666 0.636) 2.769 3.669 ( -0.731 0.668 0.066) 0.992 3.688 ( 0.193 0.470 -0.035) 0.510 3.754 ( -2.338 -0.159 0.136) 2.347 3.759 ( -0.142 1.275 -2.251) 2.591 3.835 ( -2.135 3.550 -0.657) 4.194 4.111 ( 0.133 0.035 -0.045) 0.144 4.120 ( 0.812 0.647 -0.337) 1.092 4.358 ( 0.032 0.165 -0.343) 0.382 4.362 ( 0.020 0.283 -0.288) 0.404 5.077 ( -0.005 -1.046 -0.306) 1.090 5.101 ( -0.332 -0.126 -0.067) 0.361 5.131 ( -0.961 -1.029 0.287) 1.437 5.211 ( 1.054 2.116 -1.280) 2.689 5.544 ( -0.555 0.429 1.043) 1.256 5.560 ( 0.766 0.240 0.106) 0.810 5.581 ( -0.272 -0.272 0.423) 0.571 5.631 ( 0.568 1.208 -1.164) 1.771 5.679 ( -0.571 -0.694 -1.761) 1.977 5.706 ( -0.798 0.556 -0.947) 1.358 ======================= Grid point 52 (21/52) ======================= q-point: (-0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -4.629 10.050 3.196) 11.517 0.832 ( -1.434 9.119 4.215) 10.148 0.892 ( 2.279 -7.423 2.450) 8.143 0.979 ( 4.078 -6.561 1.216) 7.820 1.081 ( -0.649 -4.369 1.079) 4.547 1.118 ( 0.651 0.926 -0.194) 1.148 1.135 ( 1.314 2.855 -0.491) 3.181 1.142 ( 1.521 0.922 0.177) 1.787 1.179 ( -3.130 1.787 1.115) 3.772 1.250 ( 0.945 -0.347 -0.382) 1.077 1.303 ( -4.877 0.454 -0.657) 4.942 1.366 ( -0.875 1.123 0.161) 1.433 1.397 ( 0.215 -2.115 -1.303) 2.493 1.422 ( 0.855 3.525 -3.551) 5.076 1.547 ( 3.054 -2.554 -2.463) 4.682 1.572 ( -0.676 0.556 -3.221) 3.338 1.603 ( 5.998 -1.250 -2.710) 6.699 1.628 ( 2.938 -0.678 -0.662) 3.087 1.704 ( -5.798 -0.189 -1.179) 5.920 1.744 ( -5.497 -3.615 -0.972) 6.650 1.804 ( 0.456 0.190 1.902) 1.966 1.830 ( -1.604 0.476 1.567) 2.292 1.848 ( 1.181 5.539 1.471) 5.851 1.926 ( 1.897 -1.866 2.596) 3.717 1.944 ( -0.570 -1.775 3.899) 4.322 1.990 ( 2.710 3.926 2.938) 5.602 2.044 ( -2.451 1.335 0.724) 2.884 2.116 ( 1.883 -1.267 2.497) 3.374 2.221 ( -1.066 -3.556 0.268) 3.722 2.250 ( 0.169 1.017 2.395) 2.607 2.308 ( 0.085 -0.310 0.345) 0.472 2.327 ( 1.094 -0.355 1.092) 1.586 2.434 ( -0.862 -4.922 -2.549) 5.609 2.447 ( -0.355 2.715 0.636) 2.811 2.547 ( 0.114 -1.243 -0.105) 1.252 2.565 ( 1.113 0.902 1.093) 1.802 2.716 ( -3.056 -2.435 1.085) 4.056 2.825 ( -0.386 -2.365 1.789) 2.990 2.865 ( 2.464 -3.722 0.658) 4.512 2.916 ( 1.627 5.584 2.876) 6.488 3.083 ( -4.785 1.637 0.800) 5.120 3.210 ( -1.859 -0.449 -1.649) 2.525 3.249 ( 2.938 0.812 -1.863) 3.573 3.295 ( 0.395 -1.102 -1.659) 2.030 3.318 ( 2.494 3.088 -2.258) 4.566 3.323 ( 0.225 3.239 -2.795) 4.284 3.379 ( -1.293 1.778 1.915) 2.916 3.406 ( 0.518 -2.477 0.969) 2.710 3.537 ( 0.934 0.639 0.663) 1.311 3.548 ( 0.649 1.393 0.182) 1.548 3.563 ( 0.125 -1.411 1.023) 1.748 3.574 ( -0.279 -0.175 0.948) 1.003 3.659 ( -0.949 -0.364 -0.335) 1.070 3.674 ( 0.343 1.572 -0.281) 1.633 3.693 ( -0.711 2.057 -1.135) 2.455 3.701 ( -0.587 -3.111 -1.992) 3.740 3.774 ( -0.655 -2.055 0.941) 2.354 3.793 ( 0.059 0.384 0.879) 0.961 4.114 ( 0.267 -0.217 -0.051) 0.348 4.117 ( 0.394 0.201 -0.105) 0.455 4.357 ( -0.049 0.105 -0.382) 0.399 4.358 ( 0.029 -0.043 -0.427) 0.430 5.094 ( -0.056 0.443 -0.402) 0.601 5.097 ( 0.092 -0.715 -0.500) 0.877 5.149 ( -0.693 -1.590 -0.079) 1.736 5.180 ( 0.599 1.695 -0.634) 1.907 5.538 ( -0.374 -0.071 0.583) 0.697 5.558 ( 0.464 0.342 0.713) 0.917 5.593 ( -0.249 -1.317 -0.091) 1.344 5.619 ( 1.587 0.966 -0.661) 1.972 5.659 ( -2.379 0.747 -1.315) 2.819 5.722 ( 0.989 -1.308 -1.930) 2.533 ======================= Grid point 53 (22/52) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -0.000 10.744 7.344) 13.014 0.624 ( -0.000 11.488 5.146) 12.588 0.971 ( -0.000 12.799 6.041) 14.153 1.006 ( 0.000 -0.074 1.521) 1.523 1.032 ( -0.000 4.731 -0.150) 4.733 1.044 ( -0.000 3.107 -1.885) 3.634 1.063 ( -0.000 2.166 -1.274) 2.513 1.103 ( -0.000 1.379 0.979) 1.691 1.187 ( 0.000 -4.631 -0.033) 4.631 1.263 ( -0.000 2.148 0.089) 2.150 1.311 ( 0.000 -1.587 0.095) 1.589 1.326 ( -0.000 0.982 0.075) 0.985 1.392 ( -0.000 1.271 -0.868) 1.540 1.443 ( 0.000 -2.854 -2.523) 3.809 1.602 ( 0.000 -0.489 4.698) 4.724 1.607 ( 0.000 -1.282 0.184) 1.295 1.635 ( 0.000 -2.138 -2.049) 2.961 1.651 ( -0.000 1.976 -2.319) 3.047 1.719 ( 0.000 -2.628 -1.293) 2.929 1.747 ( 0.000 -3.788 -2.394) 4.481 1.812 ( -0.000 0.020 -1.139) 1.139 1.835 ( 0.000 -1.531 0.717) 1.691 1.865 ( 0.000 -6.036 -0.203) 6.040 1.914 ( -0.000 2.004 3.863) 4.352 1.952 ( -0.000 0.520 1.440) 1.531 2.001 ( 0.000 -2.943 2.597) 3.925 2.003 ( -0.000 1.618 -0.487) 1.689 2.124 ( -0.000 1.311 1.149) 1.743 2.228 ( -0.000 1.243 -1.786) 2.175 2.281 ( 0.000 -1.298 1.077) 1.687 2.308 ( -0.000 2.108 1.589) 2.640 2.311 ( -0.000 0.255 0.992) 1.024 2.410 ( -0.000 0.305 -0.320) 0.442 2.528 ( 0.000 -3.985 -3.266) 5.153 2.537 ( -0.000 1.656 2.666) 3.139 2.590 ( 0.000 -1.784 0.151) 1.790 2.757 ( 0.000 -2.629 0.977) 2.805 2.841 ( -0.000 2.418 3.521) 4.271 2.875 ( 0.000 -2.613 0.033) 2.613 2.960 ( 0.000 -4.351 1.669) 4.660 3.019 ( -0.000 2.137 1.508) 2.616 3.217 ( 0.000 -0.837 -1.467) 1.689 3.219 ( -0.000 5.481 -1.616) 5.715 3.255 ( 0.000 -0.266 -2.001) 2.018 3.280 ( -0.000 1.690 -3.287) 3.696 3.333 ( 0.000 -1.114 -0.576) 1.254 3.341 ( -0.000 0.764 2.233) 2.360 3.451 ( 0.000 -1.899 0.319) 1.925 3.492 ( -0.000 1.920 0.337) 1.949 3.547 ( -0.000 1.657 0.968) 1.919 3.555 ( 0.000 -0.062 1.141) 1.143 3.605 ( -0.000 3.679 1.368) 3.926 3.636 ( 0.000 -3.186 1.529) 3.534 3.670 ( 0.000 -0.971 -0.702) 1.198 3.683 ( 0.000 -0.703 -0.177) 0.725 3.732 ( 0.000 -0.724 -2.179) 2.296 3.770 ( -0.000 0.892 0.492) 1.018 3.860 ( 0.000 -4.708 -1.498) 4.941 4.115 ( -0.000 0.114 0.035) 0.119 4.122 ( 0.000 -0.427 -0.073) 0.433 4.357 ( 0.000 -0.177 -0.226) 0.287 4.361 ( 0.000 -0.201 -0.385) 0.435 5.077 ( -0.000 1.029 -0.273) 1.065 5.112 ( 0.000 -0.544 -0.520) 0.753 5.152 ( -0.000 1.399 -0.042) 1.400 5.183 ( 0.000 -2.049 -0.530) 2.117 5.540 ( 0.000 -0.280 0.384) 0.475 5.559 ( 0.000 -0.373 1.323) 1.374 5.606 ( -0.000 1.020 -0.006) 1.020 5.628 ( 0.000 -2.193 -0.737) 2.314 5.639 ( -0.000 0.198 -1.181) 1.197 5.753 ( 0.000 -1.306 -2.635) 2.941 ======================= Grid point 56 (23/52) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 4.459 0.000 11.775) 12.591 0.514 ( 10.294 0.000 9.599) 14.076 0.750 ( 1.605 0.000 3.814) 4.138 0.804 ( -4.515 -0.000 3.906) 5.970 0.873 ( 7.201 0.000 5.507) 9.066 1.061 ( 0.784 0.000 0.077) 0.788 1.067 ( 0.095 0.000 -2.298) 2.300 1.094 ( 3.762 0.000 -0.321) 3.776 1.242 ( 4.375 0.000 2.598) 5.088 1.249 ( 0.539 0.000 -2.263) 2.326 1.337 ( -2.408 -0.000 -0.955) 2.590 1.413 ( -0.311 -0.000 1.783) 1.810 1.416 ( 2.447 0.000 1.752) 3.009 1.460 ( -0.082 -0.000 2.801) 2.802 1.507 ( 3.852 0.000 1.724) 4.220 1.606 ( -1.764 -0.000 -1.465) 2.293 1.652 ( 1.274 0.000 -1.532) 1.993 1.687 ( -10.976 -0.000 -3.038) 11.389 1.726 ( 1.544 0.000 1.212) 1.963 1.760 ( -1.451 -0.000 -0.963) 1.741 1.774 ( -5.156 -0.000 -0.852) 5.226 1.838 ( -2.165 -0.000 0.138) 2.169 1.859 ( -5.379 -0.000 -1.552) 5.598 1.902 ( 0.775 0.000 0.383) 0.865 1.959 ( -1.440 -0.000 8.309) 8.433 1.962 ( 0.409 0.000 -3.974) 3.995 2.101 ( 3.744 0.000 1.063) 3.892 2.170 ( 3.295 0.000 1.413) 3.585 2.195 ( 2.704 0.000 -3.861) 4.714 2.294 ( -1.095 -0.000 -0.918) 1.429 2.312 ( 1.964 0.000 0.225) 1.977 2.328 ( 0.053 0.000 0.037) 0.065 2.350 ( -1.464 -0.000 -1.739) 2.273 2.468 ( -1.160 -0.000 2.829) 3.058 2.523 ( -3.007 -0.000 1.215) 3.243 2.619 ( 0.299 0.000 -2.931) 2.946 2.677 ( -7.434 -0.000 0.643) 7.462 2.752 ( -2.404 -0.000 4.945) 5.499 2.782 ( 0.291 0.000 -1.115) 1.152 3.115 ( 2.526 0.000 0.252) 2.538 3.166 ( 1.364 0.000 1.910) 2.347 3.254 ( -1.162 -0.000 -2.671) 2.913 3.255 ( 0.623 0.000 0.562) 0.840 3.258 ( -0.966 -0.000 0.493) 1.084 3.303 ( 3.195 0.000 -2.563) 4.096 3.421 ( -0.541 -0.000 -1.029) 1.163 3.422 ( 8.843 0.000 -3.767) 9.612 3.463 ( 2.891 0.000 -1.699) 3.354 3.483 ( -0.126 -0.000 1.983) 1.987 3.487 ( 0.547 0.000 0.868) 1.026 3.501 ( 0.310 0.000 2.964) 2.980 3.544 ( -0.071 -0.000 3.567) 3.567 3.664 ( 1.594 0.000 -0.956) 1.859 3.685 ( -1.049 -0.000 0.126) 1.056 3.690 ( 0.134 0.000 -0.444) 0.464 3.742 ( -1.046 -0.000 0.564) 1.188 3.794 ( -0.707 -0.000 -0.253) 0.751 3.949 ( -5.925 -0.000 -3.817) 7.048 4.113 ( 0.226 0.000 -0.054) 0.232 4.167 ( 2.055 0.000 -4.310) 4.775 4.367 ( 0.086 0.000 0.072) 0.113 4.368 ( -0.005 -0.000 -0.094) 0.094 5.054 ( -0.053 -0.000 0.710) 0.712 5.081 ( -0.751 -0.000 1.619) 1.785 5.110 ( -0.434 -0.000 0.709) 0.831 5.278 ( 0.914 0.000 -3.612) 3.726 5.558 ( 0.285 0.000 -0.252) 0.381 5.577 ( -2.023 -0.000 2.126) 2.935 5.582 ( 0.766 0.000 0.993) 1.254 5.652 ( -0.504 -0.000 -1.882) 1.949 5.652 ( -1.032 -0.000 -0.328) 1.083 5.714 ( 0.634 0.000 0.131) 0.647 ======================= Grid point 57 (24/52) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 2.785 -10.099 5.421) 11.796 0.660 ( 8.411 -6.712 5.775) 12.213 0.762 ( -5.276 -5.672 6.394) 10.044 0.837 ( -2.246 -4.953 4.779) 7.240 0.966 ( 4.968 -2.047 -0.751) 5.425 1.054 ( 0.500 1.541 2.149) 2.692 1.061 ( 0.379 0.486 -1.577) 1.693 1.133 ( 1.689 -1.086 -1.670) 2.611 1.259 ( -0.064 0.574 -3.451) 3.499 1.282 ( 3.538 -1.312 1.124) 3.937 1.342 ( 1.279 -0.755 0.365) 1.529 1.386 ( -3.531 1.041 2.166) 4.272 1.444 ( 2.370 -0.546 3.724) 4.448 1.456 ( 0.698 -1.085 -0.691) 1.463 1.539 ( -2.719 2.433 -0.674) 3.711 1.568 ( 0.093 0.107 1.208) 1.217 1.608 ( -0.464 2.331 -2.233) 3.261 1.623 ( -3.319 -0.132 -1.426) 3.615 1.700 ( 0.726 2.833 -0.879) 3.054 1.749 ( -0.009 -1.402 -0.677) 1.556 1.782 ( -1.322 0.989 -0.879) 1.871 1.819 ( -4.064 -3.156 1.975) 5.511 1.877 ( 0.964 -0.075 -0.907) 1.326 1.892 ( -0.906 -1.054 -0.624) 1.523 1.968 ( 0.264 -2.071 5.504) 5.887 2.000 ( -0.905 -2.353 0.785) 2.641 2.106 ( 1.733 1.785 1.933) 3.151 2.156 ( 1.447 5.075 -3.417) 6.287 2.224 ( 2.572 -1.918 -0.379) 3.231 2.254 ( -1.552 1.333 -0.431) 2.091 2.311 ( 0.368 1.055 1.000) 1.499 2.322 ( -0.365 0.964 -0.268) 1.065 2.343 ( -0.876 0.348 -1.142) 1.480 2.446 ( -1.659 -0.300 2.837) 3.300 2.542 ( -0.836 -2.013 1.287) 2.531 2.607 ( 0.486 1.412 -2.523) 2.932 2.642 ( -4.166 -0.913 0.937) 4.366 2.741 ( -1.234 -0.483 4.450) 4.643 2.798 ( 1.012 -1.003 -1.340) 1.956 3.112 ( 1.468 1.859 0.619) 2.448 3.153 ( 0.427 2.356 2.070) 3.165 3.221 ( -1.919 0.986 -0.663) 2.257 3.248 ( 0.280 0.462 -2.121) 2.188 3.281 ( 0.248 -0.957 -0.657) 1.187 3.311 ( 0.713 -0.650 0.668) 1.174 3.417 ( 2.496 1.696 -0.020) 3.018 3.452 ( -1.351 1.255 -1.766) 2.553 3.464 ( 6.270 2.114 -3.411) 7.444 3.479 ( 0.353 0.114 0.173) 0.410 3.491 ( 0.147 -1.230 0.641) 1.395 3.536 ( -0.019 -2.830 2.643) 3.873 3.572 ( 0.273 -1.777 2.108) 2.770 3.663 ( 2.260 1.401 0.544) 2.714 3.684 ( 0.245 0.707 0.228) 0.783 3.691 ( -0.012 -0.298 -0.602) 0.672 3.730 ( -2.514 -0.012 0.471) 2.557 3.777 ( -1.088 0.847 -1.271) 1.875 3.879 ( -3.469 2.827 -2.815) 5.287 4.114 ( 0.169 0.103 -0.091) 0.218 4.153 ( 1.059 1.870 -2.235) 3.100 4.363 ( 0.020 0.285 -0.149) 0.322 4.367 ( 0.016 0.175 -0.063) 0.186 5.059 ( -0.008 -0.626 0.243) 0.671 5.088 ( -0.313 -0.798 0.901) 1.244 5.112 ( -0.378 -0.429 0.623) 0.846 5.260 ( 0.536 2.067 -2.650) 3.403 5.554 ( -0.485 0.872 1.587) 1.874 5.562 ( 0.069 -0.185 -0.236) 0.307 5.586 ( 0.612 0.194 0.955) 1.151 5.647 ( -0.021 0.253 -2.148) 2.163 5.659 ( -1.044 -0.807 -1.056) 1.690 5.712 ( 0.058 0.497 -0.019) 0.501 ======================= Grid point 58 (25/52) ======================= q-point: ( 0.67 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 0.000 -9.344 2.891) 9.781 0.805 ( 0.000 -5.058 0.078) 5.058 0.921 ( 0.000 -0.100 4.323) 4.324 0.955 ( 0.000 -10.435 5.410) 11.754 0.977 ( 0.000 -2.632 0.878) 2.774 0.983 ( -0.000 3.435 3.527) 4.924 1.093 ( 0.000 -3.203 -0.767) 3.293 1.158 ( 0.000 -0.786 -3.015) 3.116 1.222 ( -0.000 2.814 -2.449) 3.731 1.319 ( -0.000 3.643 1.854) 4.087 1.336 ( 0.000 -2.350 -0.376) 2.380 1.356 ( -0.000 0.588 -0.605) 0.844 1.378 ( -0.000 5.205 -0.170) 5.208 1.497 ( -0.000 0.419 -1.068) 1.148 1.535 ( 0.000 -3.654 0.121) 3.656 1.550 ( -0.000 2.182 -4.111) 4.654 1.605 ( 0.000 -0.397 -1.294) 1.354 1.633 ( 0.000 -3.005 1.373) 3.303 1.667 ( -0.000 0.959 -3.368) 3.501 1.722 ( -0.000 2.752 -1.271) 3.031 1.798 ( 0.000 -1.705 -0.205) 1.717 1.838 ( -0.000 0.616 3.633) 3.684 1.876 ( 0.000 -1.199 -0.867) 1.480 1.929 ( 0.000 -1.560 2.834) 3.235 1.992 ( -0.000 6.247 2.119) 6.597 2.022 ( 0.000 -2.559 3.994) 4.744 2.063 ( -0.000 0.954 1.874) 2.103 2.090 ( -0.000 0.123 -0.219) 0.252 2.188 ( -0.000 1.855 -0.727) 1.993 2.278 ( -0.000 1.841 1.939) 2.674 2.302 ( -0.000 0.115 0.660) 0.670 2.325 ( 0.000 -5.024 -1.961) 5.393 2.329 ( -0.000 0.302 1.416) 1.448 2.465 ( 0.000 -1.271 2.413) 2.727 2.551 ( -0.000 1.272 -1.594) 2.039 2.582 ( -0.000 0.592 0.212) 0.629 2.657 ( 0.000 -2.054 1.150) 2.354 2.765 ( 0.000 -2.458 3.884) 4.597 2.828 ( 0.000 -1.639 -1.530) 2.242 3.042 ( -0.000 5.948 2.150) 6.325 3.105 ( -0.000 1.977 1.402) 2.423 3.201 ( -0.000 0.224 -1.574) 1.590 3.252 ( 0.000 -0.687 -1.547) 1.693 3.287 ( -0.000 0.113 -2.313) 2.315 3.353 ( 0.000 -2.835 1.782) 3.349 3.388 ( -0.000 3.443 -2.784) 4.428 3.400 ( -0.000 1.455 2.389) 2.797 3.419 ( -0.000 4.083 -3.644) 5.473 3.510 ( 0.000 -2.311 -0.347) 2.337 3.525 ( 0.000 -1.588 0.982) 1.868 3.585 ( -0.000 0.425 1.017) 1.103 3.609 ( 0.000 -3.805 0.889) 3.908 3.626 ( -0.000 3.100 0.962) 3.246 3.660 ( -0.000 0.929 -0.019) 0.930 3.705 ( -0.000 0.711 -0.255) 0.755 3.707 ( 0.000 -0.315 -0.443) 0.543 3.757 ( -0.000 0.697 -1.699) 1.837 3.818 ( -0.000 1.998 -0.044) 1.998 4.113 ( -0.000 0.015 -0.067) 0.069 4.128 ( -0.000 0.942 -0.569) 1.100 4.359 ( -0.000 0.172 -0.367) 0.405 4.362 ( -0.000 0.295 -0.266) 0.397 5.077 ( 0.000 -1.055 -0.312) 1.100 5.098 ( 0.000 -0.252 0.047) 0.256 5.123 ( 0.000 -0.912 0.372) 0.985 5.219 ( -0.000 2.095 -1.483) 2.567 5.540 ( -0.000 0.429 0.949) 1.042 5.565 ( 0.000 -0.086 -0.083) 0.119 5.581 ( -0.000 0.272 0.800) 0.845 5.643 ( -0.000 0.497 -1.636) 1.710 5.658 ( -0.000 0.319 -1.330) 1.368 5.707 ( 0.000 -0.313 -0.890) 0.944 ======================= Grid point 65 (26/52) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 0.000 0.000 11.423) 11.423 0.620 ( 0.000 0.000 13.107) 13.107 0.704 ( 0.000 0.000 -0.107) 0.107 0.766 ( 0.000 0.000 3.983) 3.983 0.975 ( 0.000 0.000 0.816) 0.816 1.059 ( 0.000 0.000 -4.558) 4.558 1.073 ( 0.000 0.000 2.993) 2.993 1.122 ( 0.000 0.000 -1.381) 1.381 1.257 ( 0.000 0.000 -2.254) 2.254 1.282 ( -0.000 -0.000 0.225) 0.225 1.350 ( 0.000 0.000 -0.358) 0.358 1.369 ( 0.000 0.000 6.186) 6.186 1.446 ( 0.000 0.000 5.609) 5.609 1.448 ( -0.000 -0.000 -2.494) 2.494 1.565 ( 0.000 0.000 -2.261) 2.261 1.574 ( -0.000 -0.000 2.118) 2.118 1.594 ( 0.000 0.000 -1.604) 1.604 1.659 ( -0.000 -0.000 -2.818) 2.818 1.721 ( 0.000 0.000 -0.126) 0.126 1.738 ( 0.000 0.000 -1.072) 1.072 1.776 ( 0.000 0.000 0.984) 0.984 1.785 ( -0.000 -0.000 0.151) 0.151 1.825 ( 0.000 0.000 -0.781) 0.781 1.916 ( 0.000 0.000 0.633) 0.633 1.945 ( 0.000 0.000 9.286) 9.286 1.966 ( 0.000 0.000 -4.090) 4.090 2.131 ( 0.000 0.000 1.105) 1.105 2.197 ( 0.000 0.000 0.824) 0.824 2.216 ( 0.000 0.000 -3.379) 3.379 2.283 ( 0.000 0.000 -0.855) 0.855 2.324 ( 0.000 0.000 -1.528) 1.528 2.328 ( 0.000 0.000 0.269) 0.269 2.342 ( 0.000 0.000 -0.766) 0.766 2.457 ( 0.000 0.000 2.017) 2.017 2.499 ( 0.000 0.000 1.910) 1.910 2.616 ( 0.000 0.000 0.911) 0.911 2.624 ( -0.000 -0.000 -2.689) 2.689 2.736 ( 0.000 0.000 5.315) 5.315 2.789 ( 0.000 0.000 -2.145) 2.145 3.128 ( 0.000 0.000 0.504) 0.504 3.191 ( -0.000 -0.000 2.541) 2.541 3.224 ( 0.000 0.000 0.272) 0.272 3.258 ( 0.000 0.000 -2.348) 2.348 3.260 ( 0.000 0.000 0.190) 0.190 3.322 ( 0.000 0.000 -1.534) 1.534 3.417 ( 0.000 0.000 -1.429) 1.429 3.458 ( 0.000 0.000 -1.432) 1.432 3.482 ( 0.000 0.000 1.868) 1.868 3.492 ( 0.000 0.000 0.219) 0.219 3.503 ( 0.000 0.000 3.005) 3.005 3.537 ( -0.000 -0.000 5.163) 5.163 3.539 ( 0.000 0.000 -5.531) 5.531 3.678 ( 0.000 0.000 -1.752) 1.752 3.683 ( 0.000 0.000 0.638) 0.638 3.699 ( 0.000 0.000 0.249) 0.249 3.721 ( 0.000 0.000 0.286) 0.286 3.781 ( -0.000 -0.000 -0.294) 0.294 3.894 ( 0.000 0.000 -3.198) 3.198 4.116 ( 0.000 0.000 -0.126) 0.126 4.182 ( 0.000 0.000 -4.252) 4.252 4.367 ( 0.000 0.000 -0.053) 0.053 4.368 ( 0.000 0.000 0.074) 0.074 5.054 ( 0.000 0.000 0.772) 0.772 5.076 ( 0.000 0.000 1.475) 1.475 5.107 ( 0.000 0.000 0.702) 0.702 5.285 ( 0.000 0.000 -3.562) 3.562 5.559 ( 0.000 0.000 -0.306) 0.306 5.563 ( 0.000 0.000 1.987) 1.987 5.590 ( 0.000 0.000 1.163) 1.163 5.643 ( 0.000 0.000 -0.519) 0.519 5.648 ( 0.000 0.000 -2.360) 2.360 5.719 ( 0.000 0.000 0.149) 0.149 ======================= Grid point 82 (27/52) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.000 0.000 12.400) 12.400 0.540 ( 0.000 0.000 12.685) 12.685 0.879 ( 0.000 0.000 14.544) 14.544 0.898 ( 0.000 0.000 -6.187) 6.187 0.942 ( 0.000 0.000 -3.804) 3.804 0.989 ( 0.000 0.000 2.515) 2.515 1.026 ( 0.000 0.000 0.562) 0.562 1.068 ( 0.000 0.000 5.119) 5.119 1.255 ( 0.000 0.000 3.147) 3.147 1.274 ( 0.000 0.000 -0.205) 0.205 1.299 ( 0.000 0.000 -2.930) 2.930 1.300 ( 0.000 0.000 0.371) 0.371 1.464 ( 0.000 0.000 -0.704) 0.704 1.487 ( 0.000 0.000 4.950) 4.950 1.578 ( 0.000 0.000 4.210) 4.210 1.643 ( 0.000 0.000 2.509) 2.509 1.674 ( 0.000 0.000 1.814) 1.814 1.702 ( 0.000 0.000 -4.950) 4.950 1.765 ( 0.000 0.000 -3.444) 3.444 1.778 ( 0.000 0.000 2.602) 2.602 1.855 ( 0.000 0.000 -1.887) 1.887 1.856 ( 0.000 0.000 -6.386) 6.386 1.859 ( 0.000 0.000 1.169) 1.169 1.913 ( 0.000 0.000 -2.818) 2.818 1.915 ( 0.000 0.000 -4.361) 4.361 1.986 ( 0.000 0.000 -0.662) 0.662 2.023 ( 0.000 0.000 -4.755) 4.755 2.043 ( 0.000 0.000 -3.367) 3.367 2.178 ( 0.000 0.000 8.738) 8.738 2.282 ( 0.000 0.000 2.047) 2.047 2.308 ( 0.000 0.000 1.918) 1.918 2.323 ( 0.000 0.000 -0.099) 0.099 2.386 ( 0.000 0.000 -0.728) 0.728 2.497 ( 0.000 0.000 -6.640) 6.640 2.572 ( 0.000 0.000 3.240) 3.240 2.605 ( 0.000 0.000 0.339) 0.339 2.840 ( 0.000 0.000 1.714) 1.714 2.913 ( 0.000 0.000 -1.639) 1.639 2.917 ( 0.000 0.000 4.766) 4.766 3.001 ( 0.000 0.000 1.763) 1.763 3.073 ( 0.000 0.000 -1.612) 1.612 3.114 ( 0.000 0.000 3.544) 3.544 3.160 ( 0.000 0.000 -6.034) 6.034 3.239 ( 0.000 0.000 -2.308) 2.308 3.277 ( 0.000 0.000 1.495) 1.495 3.293 ( 0.000 0.000 0.422) 0.422 3.411 ( 0.000 0.000 -1.373) 1.373 3.420 ( 0.000 0.000 -1.314) 1.314 3.527 ( 0.000 0.000 2.040) 2.040 3.531 ( 0.000 0.000 2.491) 2.491 3.566 ( 0.000 0.000 0.934) 0.934 3.599 ( 0.000 0.000 6.417) 6.417 3.645 ( 0.000 0.000 -1.979) 1.979 3.688 ( 0.000 0.000 0.154) 0.154 3.716 ( 0.000 0.000 -1.396) 1.396 3.752 ( 0.000 0.000 0.425) 0.425 3.764 ( 0.000 0.000 -0.042) 0.042 3.877 ( 0.000 0.000 -5.809) 5.809 4.118 ( 0.000 0.000 0.342) 0.342 4.130 ( 0.000 0.000 -0.217) 0.217 4.363 ( 0.000 0.000 -0.078) 0.078 4.366 ( 0.000 0.000 -0.043) 0.043 5.071 ( 0.000 0.000 0.945) 0.945 5.108 ( 0.000 0.000 -0.802) 0.802 5.140 ( 0.000 0.000 1.296) 1.296 5.206 ( 0.000 0.000 -1.873) 1.873 5.559 ( 0.000 0.000 0.916) 0.916 5.585 ( 0.000 0.000 0.930) 0.930 5.614 ( 0.000 0.000 -1.607) 1.607 5.648 ( 0.000 0.000 -2.136) 2.136 5.673 ( 0.000 0.000 0.199) 0.199 5.700 ( 0.000 0.000 -1.040) 1.040 ======================= Grid point 83 (28/52) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 2.693 -4.438 11.054) 12.213 0.597 ( 1.972 -5.397 10.258) 11.758 0.925 ( -0.503 -2.681 -4.888) 5.597 0.930 ( 1.387 -1.307 -4.080) 4.503 0.966 ( 1.317 -5.576 11.485) 12.835 0.999 ( -0.263 -1.388 1.889) 2.359 1.052 ( -0.656 -2.476 0.305) 2.579 1.084 ( 1.171 -0.477 3.332) 3.564 1.231 ( -3.401 1.825 -0.478) 3.889 1.280 ( 1.783 -0.673 2.677) 3.286 1.298 ( 0.218 -0.372 -1.310) 1.380 1.326 ( 4.040 -0.634 -0.744) 4.156 1.428 ( -2.814 1.605 -0.142) 3.243 1.484 ( 2.208 2.575 3.528) 4.894 1.590 ( -1.620 -0.540 0.234) 1.724 1.626 ( -1.513 3.946 -3.664) 5.593 1.645 ( -0.388 1.432 1.246) 1.938 1.715 ( -1.146 -2.699 2.893) 4.119 1.725 ( -1.176 2.512 0.788) 2.883 1.784 ( -2.208 1.752 -2.057) 3.489 1.795 ( 1.063 3.300 -0.323) 3.482 1.835 ( -2.938 -0.203 -2.037) 3.581 1.858 ( 0.899 -2.172 -2.209) 3.226 1.923 ( 3.155 -0.329 -2.130) 3.821 1.968 ( -2.284 -1.880 -0.331) 2.977 1.991 ( 0.770 1.953 -2.427) 3.209 2.026 ( 3.367 -3.192 -1.393) 4.844 2.104 ( 0.763 -3.530 -3.329) 4.912 2.176 ( 0.574 0.177 7.278) 7.303 2.290 ( -0.026 -0.524 1.904) 1.975 2.324 ( 0.206 -0.408 0.591) 0.747 2.332 ( -0.003 -1.234 1.510) 1.950 2.376 ( -2.360 -0.082 -1.102) 2.606 2.490 ( 1.540 1.327 -6.138) 6.466 2.573 ( -1.381 -0.446 2.636) 3.009 2.599 ( -1.211 -0.119 0.099) 1.221 2.819 ( -1.707 1.221 1.518) 2.590 2.871 ( -6.091 0.622 -0.676) 6.160 2.909 ( -1.395 -0.040 5.542) 5.715 3.047 ( 6.688 -0.523 0.926) 6.772 3.076 ( -0.787 0.778 1.241) 1.662 3.126 ( 4.285 -0.706 0.402) 4.361 3.166 ( -0.074 -0.637 -5.932) 5.967 3.225 ( 2.430 1.879 -2.292) 3.832 3.255 ( 0.168 1.141 1.108) 1.599 3.321 ( 0.335 -0.722 -0.669) 1.039 3.379 ( -0.113 1.251 0.523) 1.361 3.447 ( -0.302 -1.060 -1.911) 2.206 3.524 ( -0.674 0.791 3.202) 3.367 3.537 ( -0.062 -1.299 2.225) 2.577 3.574 ( 0.357 -0.546 0.774) 1.012 3.604 ( -0.117 -0.997 4.280) 4.396 3.655 ( -1.608 -0.783 -2.277) 2.896 3.677 ( -0.304 0.564 -0.275) 0.697 3.697 ( -0.578 1.286 -0.820) 1.631 3.739 ( 1.966 3.082 -0.985) 3.786 3.766 ( 0.317 -0.914 0.859) 1.293 3.863 ( 0.212 1.451 -4.398) 4.636 4.116 ( -0.265 0.054 0.226) 0.352 4.125 ( -0.586 0.260 -0.156) 0.660 4.359 ( 0.058 0.373 -0.138) 0.401 4.362 ( 0.076 0.370 -0.138) 0.402 5.070 ( 0.019 -0.058 0.806) 0.808 5.105 ( -0.225 0.221 -0.739) 0.804 5.142 ( -0.229 -0.322 0.973) 1.050 5.196 ( 0.212 1.042 -1.612) 1.931 5.557 ( 0.078 0.147 0.822) 0.839 5.587 ( 0.264 -0.044 0.789) 0.833 5.608 ( -0.963 0.432 -1.207) 1.603 5.632 ( -0.525 1.353 -0.272) 1.476 5.643 ( 0.873 1.448 -0.240) 1.708 5.707 ( -0.722 0.047 -2.307) 2.418 ======================= Grid point 84 (29/52) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 4.928 -7.198 7.434) 11.461 0.766 ( 3.791 -8.902 6.174) 11.478 0.962 ( -2.206 -1.020 -3.014) 3.872 0.997 ( 1.470 -4.531 -3.419) 5.864 1.041 ( -0.038 -2.858 0.361) 2.881 1.073 ( 0.109 2.084 3.373) 3.966 1.100 ( 0.082 -2.268 -0.276) 2.286 1.116 ( 0.743 -6.774 6.568) 9.464 1.180 ( -2.092 0.326 -0.225) 2.129 1.280 ( -0.568 -0.184 -2.130) 2.212 1.325 ( 4.600 2.105 0.899) 5.138 1.361 ( -1.671 1.396 -1.183) 2.478 1.381 ( 3.008 0.160 0.486) 3.051 1.427 ( 0.504 3.576 2.035) 4.145 1.516 ( -3.607 3.390 -5.305) 7.255 1.536 ( -2.328 3.459 -2.605) 4.916 1.587 ( -2.572 4.534 -0.989) 5.306 1.626 ( -3.736 2.933 -1.675) 5.036 1.743 ( 2.175 1.484 -0.421) 2.667 1.754 ( -0.530 -1.641 2.095) 2.713 1.799 ( -2.677 0.990 -1.529) 3.238 1.849 ( 2.129 -5.036 3.633) 6.564 1.873 ( 4.929 5.281 -2.745) 7.728 1.952 ( 0.447 -2.937 1.182) 3.197 2.008 ( 0.087 -2.582 3.077) 4.018 2.016 ( 0.206 -3.515 2.455) 4.292 2.090 ( 1.140 -0.419 2.020) 2.357 2.130 ( -2.023 -0.923 2.113) 3.067 2.213 ( 2.027 -2.402 0.090) 3.144 2.292 ( -0.679 0.130 0.266) 0.741 2.312 ( -1.922 1.500 -0.182) 2.445 2.337 ( -1.089 -0.074 0.775) 1.339 2.384 ( -1.164 -1.963 -0.093) 2.284 2.462 ( 2.067 2.942 -4.580) 5.822 2.564 ( -2.016 -0.507 2.101) 2.956 2.599 ( -0.519 0.041 1.007) 1.134 2.787 ( -0.272 0.826 1.047) 1.361 2.823 ( -4.720 0.257 -0.006) 4.727 2.915 ( -2.098 -2.115 5.987) 6.687 3.026 ( 1.760 3.827 3.753) 5.642 3.105 ( 5.326 -0.220 -0.523) 5.356 3.160 ( -0.808 -0.272 -1.240) 1.504 3.183 ( -1.065 -1.593 -5.534) 5.857 3.221 ( 4.735 1.270 -2.015) 5.300 3.249 ( 1.207 -0.537 -0.412) 1.384 3.295 ( 0.594 2.664 -2.878) 3.966 3.390 ( 0.101 -1.638 2.287) 2.815 3.446 ( -0.589 0.666 -0.275) 0.931 3.501 ( -1.064 0.197 1.226) 1.636 3.574 ( -0.032 -1.934 1.763) 2.618 3.581 ( 0.181 0.671 0.361) 0.783 3.612 ( -1.529 2.360 -0.740) 2.908 3.639 ( -0.023 -2.167 1.798) 2.816 3.675 ( -0.158 0.623 -0.317) 0.717 3.682 ( 0.361 0.426 -0.149) 0.578 3.693 ( 1.373 1.924 -2.830) 3.688 3.785 ( -0.054 -0.869 0.986) 1.315 3.831 ( -0.158 1.642 -1.330) 2.118 4.112 ( -0.377 0.081 0.029) 0.387 4.115 ( -0.466 0.263 -0.085) 0.542 4.351 ( 0.023 0.356 -0.290) 0.459 4.354 ( 0.069 0.437 -0.360) 0.570 5.075 ( 0.005 -0.443 0.201) 0.487 5.097 ( -0.170 0.442 -0.663) 0.814 5.148 ( -0.520 -0.570 0.299) 0.828 5.175 ( 0.505 1.256 -0.982) 1.672 5.556 ( 0.450 0.068 0.716) 0.848 5.581 ( -0.865 0.856 1.088) 1.632 5.590 ( -0.358 -0.095 -0.013) 0.370 5.610 ( -0.311 0.874 -0.637) 1.125 5.637 ( 1.559 0.004 -1.044) 1.877 5.687 ( -1.163 1.005 -2.562) 2.988 ======================= Grid point 85 (30/52) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 3.525 -5.407 2.873) 7.065 0.887 ( -3.525 5.407 2.873) 7.065 0.957 ( 3.596 -6.750 3.292) 8.327 0.957 ( -3.596 6.750 3.292) 8.327 1.091 ( -0.480 -2.040 -0.847) 2.260 1.091 ( 0.480 2.040 -0.847) 2.260 1.141 ( 1.114 -3.519 1.143) 3.864 1.141 ( -1.114 3.519 1.143) 3.864 1.242 ( -1.156 -4.101 0.729) 4.323 1.242 ( 1.156 4.101 0.729) 4.323 1.328 ( -1.399 -4.558 -3.145) 5.711 1.328 ( 1.399 4.558 -3.145) 5.711 1.366 ( 1.337 -2.895 -0.834) 3.296 1.366 ( -1.337 2.895 -0.834) 3.296 1.491 ( -0.251 -1.962 -1.179) 2.302 1.491 ( 0.251 1.962 -1.179) 2.302 1.545 ( 2.259 -2.620 -2.252) 4.128 1.545 ( -2.259 2.620 -2.252) 4.128 1.756 ( -3.473 -0.491 -1.881) 3.980 1.756 ( 3.473 0.491 -1.881) 3.980 1.804 ( -3.655 -4.185 -0.627) 5.592 1.804 ( 3.655 4.185 -0.627) 5.592 1.946 ( 2.019 -2.034 4.614) 5.431 1.946 ( -2.019 2.034 4.614) 5.431 2.057 ( -0.845 -2.745 5.099) 5.852 2.057 ( 0.845 2.745 5.099) 5.852 2.111 ( 1.345 -2.725 1.377) 3.336 2.111 ( -1.345 2.725 1.377) 3.336 2.261 ( -2.930 -1.741 -0.048) 3.409 2.261 ( 2.930 1.741 -0.048) 3.409 2.312 ( 0.609 -1.510 -0.467) 1.694 2.312 ( -0.609 1.510 -0.467) 1.694 2.417 ( -1.842 -2.561 -1.838) 3.651 2.417 ( 1.842 2.561 -1.838) 3.651 2.579 ( -0.679 -1.601 2.177) 2.787 2.579 ( 0.679 1.601 2.177) 2.787 2.791 ( -3.084 -0.404 0.363) 3.132 2.791 ( 3.084 0.404 0.363) 3.132 2.960 ( -2.777 -4.171 5.288) 7.285 2.960 ( 2.777 4.171 5.288) 7.285 3.140 ( -3.839 -0.310 -1.595) 4.168 3.140 ( 3.839 0.310 -1.595) 4.168 3.212 ( -2.590 -2.596 -4.552) 5.846 3.212 ( 2.590 2.596 -4.552) 5.846 3.268 ( -1.556 -0.946 -0.959) 2.058 3.268 ( 1.556 0.946 -0.959) 2.058 3.422 ( 0.421 -1.332 1.258) 1.880 3.422 ( -0.421 1.332 1.258) 1.880 3.524 ( 0.289 -2.903 -1.427) 3.248 3.524 ( -0.289 2.903 -1.427) 3.248 3.597 ( -0.589 -0.413 1.648) 1.798 3.597 ( 0.589 0.413 1.648) 1.798 3.667 ( -0.754 -0.403 -0.591) 1.040 3.667 ( 0.754 0.403 -0.591) 1.040 3.677 ( 0.265 -0.971 -0.233) 1.033 3.677 ( -0.265 0.971 -0.233) 1.033 3.803 ( -0.263 -1.154 0.524) 1.294 3.803 ( 0.263 1.154 0.524) 1.294 4.110 ( -0.057 -0.059 -0.057) 0.100 4.110 ( 0.057 0.059 -0.057) 0.100 4.349 ( -0.016 -0.101 -0.439) 0.451 4.349 ( 0.016 0.101 -0.439) 0.451 5.086 ( 0.029 -0.588 -0.415) 0.720 5.086 ( -0.029 0.588 -0.415) 0.720 5.158 ( -0.697 -0.899 -0.339) 1.187 5.158 ( 0.697 0.899 -0.339) 1.187 5.563 ( -0.663 0.166 0.823) 1.069 5.563 ( 0.663 -0.166 0.823) 1.069 5.595 ( -0.058 -0.471 -0.081) 0.482 5.595 ( 0.058 0.471 -0.081) 0.482 5.658 ( -0.756 -0.582 -2.000) 2.216 5.658 ( 0.756 0.582 -2.000) 2.216 ======================= Grid point 90 (31/52) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 4.959 0.000 10.011) 11.172 0.561 ( 2.826 0.000 12.130) 12.455 0.894 ( -0.738 -0.000 -3.940) 4.008 0.917 ( 4.284 0.000 14.594) 15.210 0.936 ( -0.588 -0.000 -0.493) 0.767 0.996 ( 1.425 0.000 -1.660) 2.187 1.017 ( -1.141 -0.000 1.233) 1.679 1.083 ( 1.956 0.000 3.225) 3.772 1.227 ( -3.498 -0.000 -1.562) 3.831 1.277 ( 1.179 0.000 3.818) 3.996 1.304 ( 0.438 0.000 -3.331) 3.360 1.350 ( 4.034 0.000 -1.919) 4.468 1.423 ( -0.526 -0.000 2.643) 2.695 1.540 ( 3.280 0.000 4.130) 5.274 1.559 ( -2.456 -0.000 2.453) 3.471 1.642 ( -1.618 -0.000 1.748) 2.382 1.650 ( -1.577 -0.000 1.553) 2.213 1.720 ( 2.423 0.000 -2.826) 3.723 1.744 ( -5.682 -0.000 -3.426) 6.635 1.766 ( -3.953 -0.000 -3.969) 5.602 1.770 ( -1.253 -0.000 2.202) 2.534 1.866 ( 0.461 0.000 0.704) 0.842 1.868 ( -0.196 -0.000 -3.320) 3.326 1.885 ( -2.328 -0.000 -2.959) 3.765 1.902 ( -2.950 -0.000 -2.301) 3.741 2.036 ( 4.637 0.000 -1.001) 4.744 2.050 ( 4.053 0.000 -4.842) 6.314 2.084 ( 3.820 0.000 -1.075) 3.968 2.177 ( 0.252 0.000 7.269) 7.273 2.285 ( 0.303 0.000 1.866) 1.891 2.317 ( 1.142 0.000 1.801) 2.133 2.327 ( 0.400 0.000 -0.022) 0.401 2.357 ( -3.111 -0.000 -1.385) 3.405 2.515 ( 1.784 0.000 -6.057) 6.314 2.554 ( -2.215 -0.000 2.735) 3.520 2.581 ( -2.812 -0.000 0.397) 2.840 2.807 ( -3.759 -0.000 0.748) 3.833 2.814 ( -8.880 -0.000 0.259) 8.884 2.897 ( -2.222 -0.000 5.693) 6.111 3.085 ( 2.507 0.000 0.160) 2.512 3.117 ( 11.021 0.000 -1.624) 11.140 3.151 ( 1.060 0.000 -3.289) 3.456 3.172 ( 3.528 0.000 -0.156) 3.531 3.255 ( 1.056 0.000 -0.672) 1.251 3.291 ( -0.312 -0.000 0.570) 0.650 3.294 ( 2.906 0.000 0.261) 2.918 3.411 ( 0.061 0.000 -1.732) 1.734 3.415 ( -0.640 -0.000 -1.109) 1.280 3.525 ( -0.279 -0.000 2.037) 2.056 3.526 ( -0.634 -0.000 2.306) 2.392 3.572 ( 0.859 0.000 0.787) 1.165 3.594 ( -0.609 -0.000 5.649) 5.682 3.635 ( -0.944 -0.000 -1.379) 1.671 3.684 ( -0.160 -0.000 0.180) 0.241 3.700 ( -1.510 -0.000 -0.968) 1.794 3.759 ( 0.287 0.000 0.575) 0.642 3.782 ( 1.418 0.000 -0.311) 1.451 3.881 ( -0.314 -0.000 -6.560) 6.567 4.115 ( -0.320 -0.000 0.192) 0.373 4.122 ( -0.671 -0.000 -0.197) 0.699 4.364 ( 0.173 0.000 -0.058) 0.183 4.367 ( 0.114 0.000 -0.021) 0.116 5.071 ( 0.057 0.000 0.987) 0.989 5.105 ( -0.444 -0.000 -0.410) 0.604 5.137 ( -0.389 -0.000 1.327) 1.383 5.209 ( 0.318 0.000 -2.283) 2.305 5.558 ( -0.031 -0.000 0.666) 0.666 5.590 ( 0.702 0.000 1.075) 1.284 5.606 ( -0.804 -0.000 -1.350) 1.572 5.643 ( -1.029 -0.000 -1.500) 1.819 5.665 ( -0.940 -0.000 0.133) 0.949 5.695 ( -0.207 -0.000 -1.084) 1.103 ======================= Grid point 91 (32/52) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 4.714 -4.786 9.175) 11.372 0.652 ( 5.738 -5.506 7.524) 10.947 0.907 ( -1.635 -2.274 -1.987) 3.434 0.948 ( 0.385 -1.789 1.582) 2.419 0.998 ( 1.683 -3.188 3.903) 5.313 1.009 ( 1.534 -2.687 5.063) 5.933 1.045 ( 0.701 -2.420 -0.440) 2.558 1.109 ( 1.901 -0.000 2.193) 2.902 1.188 ( -1.970 1.359 -2.431) 3.411 1.267 ( -2.188 0.157 -3.038) 3.747 1.333 ( 2.375 -1.871 1.794) 3.516 1.387 ( 2.398 -0.873 -1.171) 2.808 1.414 ( 3.295 2.121 0.989) 4.042 1.501 ( -0.330 3.205 3.517) 4.770 1.555 ( -2.816 1.468 -1.743) 3.623 1.592 ( -2.283 4.307 -0.340) 4.886 1.631 ( -2.020 1.148 0.073) 2.324 1.671 ( -3.459 4.136 -2.908) 6.126 1.702 ( -2.960 -2.049 2.117) 4.176 1.752 ( -0.358 -1.080 0.334) 1.186 1.786 ( -2.131 0.229 -0.906) 2.327 1.832 ( 1.760 1.683 0.537) 2.494 1.881 ( 1.000 -4.023 0.058) 4.145 1.927 ( -2.061 -3.928 0.443) 4.458 1.947 ( 0.182 -3.534 -1.883) 4.009 2.023 ( 2.925 4.007 -5.162) 7.159 2.090 ( 4.748 -0.548 0.641) 4.822 2.113 ( 0.256 -0.161 2.333) 2.353 2.195 ( 1.901 -1.191 2.641) 3.465 2.285 ( -0.759 0.058 1.925) 2.070 2.316 ( -3.138 0.912 -1.048) 3.432 2.330 ( 0.534 -0.227 0.912) 1.081 2.347 ( 0.001 -1.065 0.321) 1.112 2.513 ( 0.539 1.084 -5.201) 5.340 2.540 ( -2.209 -0.100 2.107) 3.055 2.577 ( -1.369 -1.381 0.243) 1.959 2.757 ( -7.490 -0.615 0.944) 7.574 2.785 ( -3.264 -0.459 -0.080) 3.297 2.881 ( -1.870 -0.163 6.390) 6.660 3.093 ( 2.969 1.501 0.932) 3.455 3.154 ( 0.859 0.034 -3.797) 3.894 3.178 ( 7.178 1.387 -2.649) 7.776 3.188 ( 3.248 1.095 1.039) 3.581 3.255 ( 0.078 0.517 0.289) 0.597 3.281 ( 4.193 0.880 -1.408) 4.510 3.333 ( 1.515 -0.584 -0.548) 1.714 3.377 ( -0.047 1.416 -0.012) 1.417 3.438 ( -0.993 -0.996 -1.731) 2.230 3.512 ( -0.802 1.074 2.680) 2.996 3.535 ( -0.192 -1.410 2.264) 2.674 3.585 ( 1.016 -0.458 0.461) 1.206 3.601 ( -0.245 -1.317 3.766) 3.997 3.635 ( -0.514 0.237 -1.651) 1.745 3.675 ( 0.015 0.137 -0.615) 0.630 3.688 ( -0.376 0.524 -0.110) 0.654 3.755 ( 0.116 1.852 -1.130) 2.173 3.770 ( -0.378 0.305 0.368) 0.610 3.854 ( -1.906 1.391 -4.334) 4.935 4.112 ( -0.198 0.080 0.045) 0.219 4.117 ( -0.086 0.205 -0.324) 0.393 4.360 ( 0.093 0.448 -0.079) 0.464 4.364 ( 0.132 0.383 -0.138) 0.428 5.071 ( 0.047 -0.033 0.846) 0.848 5.100 ( -0.358 0.105 -0.298) 0.477 5.136 ( -0.527 -0.266 1.086) 1.236 5.201 ( 0.404 0.976 -2.175) 2.418 5.559 ( 0.185 -0.070 0.443) 0.485 5.591 ( -0.602 0.677 0.123) 0.915 5.596 ( 0.455 0.373 0.950) 1.118 5.620 ( -1.065 0.769 -0.803) 1.540 5.652 ( -0.099 0.539 -0.748) 0.927 5.694 ( -0.626 0.359 -1.858) 1.993 ======================= Grid point 92 (33/52) ======================= q-point: ( 0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 4.046 -6.950 5.755) 9.889 0.826 ( 2.857 -7.706 3.828) 9.066 0.937 ( -0.106 -0.176 -0.267) 0.336 1.023 ( 1.790 -4.174 -0.666) 4.591 1.041 ( 0.108 0.124 0.679) 0.699 1.070 ( -0.035 -0.250 2.555) 2.568 1.093 ( -1.280 -3.513 3.972) 5.454 1.129 ( 0.200 -4.231 3.106) 5.252 1.156 ( -1.143 0.670 -2.967) 3.250 1.278 ( 0.252 -1.140 -3.736) 3.915 1.326 ( -1.762 3.712 -2.383) 4.750 1.383 ( 2.331 2.275 3.446) 4.741 1.424 ( -0.329 3.701 1.751) 4.108 1.433 ( 1.012 2.364 -3.058) 3.995 1.476 ( 0.221 1.295 -2.237) 2.594 1.508 ( 0.006 0.815 -0.858) 1.183 1.571 ( 0.579 3.340 -3.533) 4.896 1.590 ( -2.054 2.828 -1.961) 4.007 1.706 ( -4.257 -1.293 0.503) 4.477 1.724 ( -4.116 0.522 -1.652) 4.466 1.801 ( 1.770 0.793 0.978) 2.172 1.880 ( 1.588 -4.438 2.579) 5.373 1.940 ( 3.384 4.280 -2.285) 5.915 1.952 ( -0.057 -1.086 5.236) 5.348 2.006 ( -0.504 -2.688 4.211) 5.022 2.035 ( 2.639 -4.523 -0.532) 5.263 2.110 ( -0.462 -1.508 1.049) 1.894 2.114 ( 1.498 0.836 2.961) 3.422 2.209 ( -2.913 0.813 0.619) 3.087 2.276 ( -0.291 -1.000 -2.375) 2.593 2.294 ( -0.257 -0.476 0.685) 0.872 2.330 ( -0.174 0.535 1.066) 1.205 2.370 ( -0.840 -1.228 0.998) 1.792 2.484 ( 0.993 2.658 -4.058) 4.952 2.537 ( -1.394 -1.607 2.863) 3.567 2.595 ( 0.019 -0.428 0.799) 0.907 2.734 ( -5.431 -1.739 1.472) 5.890 2.788 ( -0.452 -1.365 -1.081) 1.799 2.884 ( -1.855 -1.663 6.330) 6.802 3.067 ( 3.517 3.792 3.027) 5.993 3.146 ( -0.128 2.285 1.235) 2.601 3.163 ( -1.528 -0.772 -5.093) 5.374 3.199 ( 5.208 1.421 -1.712) 5.663 3.248 ( -1.027 0.146 -0.409) 1.115 3.292 ( 4.039 2.354 -3.079) 5.598 3.308 ( 1.172 2.405 -3.310) 4.256 3.392 ( 0.216 -1.853 2.111) 2.817 3.435 ( -0.899 0.420 0.019) 0.992 3.495 ( 0.620 -0.328 0.672) 0.972 3.570 ( -0.569 -1.845 2.074) 2.833 3.592 ( 1.265 2.646 -1.363) 3.234 3.602 ( -0.258 0.692 -0.082) 0.743 3.638 ( -0.049 -2.167 1.725) 2.770 3.670 ( -0.585 1.075 -0.047) 1.224 3.683 ( 0.025 -0.277 -0.643) 0.700 3.701 ( -0.276 2.054 -2.070) 2.930 3.775 ( -1.346 -1.024 1.169) 2.056 3.820 ( -1.187 0.873 -0.960) 1.759 4.110 ( 0.075 0.035 -0.026) 0.087 4.114 ( 0.327 0.198 -0.258) 0.461 4.352 ( 0.010 0.384 -0.278) 0.475 4.355 ( 0.047 0.492 -0.360) 0.611 5.076 ( 0.009 -0.430 0.216) 0.481 5.095 ( -0.101 0.316 -0.487) 0.589 5.139 ( -0.625 -0.491 0.636) 1.018 5.182 ( 0.454 1.127 -1.510) 1.938 5.564 ( 0.440 -0.157 0.464) 0.659 5.568 ( -0.666 0.755 1.023) 1.436 5.594 ( 0.573 0.291 0.905) 1.110 5.606 ( -0.031 0.414 -1.157) 1.230 5.644 ( -0.973 -0.073 -1.561) 1.841 5.676 ( 0.062 0.867 -1.951) 2.136 ======================= Grid point 93 (34/52) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -2.900 5.821 5.294) 8.385 0.916 ( -1.465 7.970 3.833) 8.964 0.943 ( 2.491 -5.228 1.982) 6.121 0.997 ( 1.006 -3.560 -0.076) 3.700 1.084 ( -0.270 -0.351 -0.484) 0.657 1.111 ( 1.677 1.565 -1.069) 2.531 1.130 ( -0.399 4.633 1.188) 4.799 1.163 ( 1.650 -2.737 1.700) 3.620 1.213 ( -1.970 -5.049 1.842) 5.724 1.246 ( 0.430 1.701 -0.077) 1.756 1.283 ( -3.844 -2.969 -1.429) 5.063 1.317 ( -1.032 5.161 -5.556) 7.653 1.380 ( 1.793 0.294 0.449) 1.872 1.389 ( 0.876 -0.670 1.205) 1.633 1.494 ( 0.516 -0.135 -2.655) 2.708 1.515 ( -0.744 0.557 -2.540) 2.705 1.556 ( 5.321 -1.365 -1.790) 5.778 1.592 ( 3.677 -2.980 -2.654) 5.426 1.678 ( -5.893 -0.963 -1.073) 6.067 1.719 ( -4.930 -2.717 -1.819) 5.916 1.809 ( 1.494 -0.199 -0.512) 1.591 1.848 ( 1.636 3.828 -1.094) 4.305 1.911 ( -1.370 3.005 5.585) 6.488 1.997 ( 3.321 -0.882 3.378) 4.819 2.039 ( -1.683 -1.983 5.216) 5.829 2.069 ( 0.606 3.346 4.538) 5.671 2.087 ( -1.361 2.954 3.414) 4.715 2.148 ( 3.126 -2.125 0.599) 3.827 2.209 ( -3.619 -2.687 -1.034) 4.625 2.297 ( 1.021 0.825 1.319) 1.860 2.309 ( 0.054 0.498 -0.115) 0.514 2.333 ( 2.499 -2.651 -2.499) 4.418 2.380 ( -2.901 -1.611 -0.922) 3.444 2.437 ( 0.708 2.321 -1.804) 3.023 2.572 ( -0.112 -1.445 2.407) 2.810 2.596 ( 1.016 0.095 1.688) 1.972 2.744 ( -2.419 -2.255 1.740) 3.737 2.821 ( 0.792 -1.584 -1.642) 2.415 2.930 ( -1.079 -4.298 5.405) 6.989 2.997 ( 1.752 4.700 5.316) 7.309 3.107 ( -0.374 1.783 1.553) 2.394 3.165 ( -2.776 -0.964 -3.473) 4.550 3.211 ( 4.401 1.416 -2.637) 5.322 3.240 ( 0.901 2.362 -4.679) 5.319 3.245 ( -0.975 -0.613 -2.255) 2.532 3.271 ( -1.357 2.659 -2.625) 3.975 3.415 ( -0.443 1.030 1.519) 1.888 3.427 ( 0.281 -1.483 0.901) 1.757 3.530 ( 0.689 2.601 -1.113) 2.912 3.544 ( 2.069 -3.265 -1.291) 4.076 3.582 ( -1.332 -0.393 1.527) 2.064 3.602 ( 0.117 0.337 1.453) 1.496 3.650 ( -1.071 -0.146 -0.388) 1.148 3.673 ( 0.085 -0.236 0.216) 0.331 3.676 ( 0.180 0.962 -0.339) 1.036 3.679 ( -0.131 -0.150 -0.518) 0.555 3.790 ( -0.740 -1.005 0.783) 1.473 3.804 ( -0.137 -0.044 0.225) 0.267 4.113 ( 0.255 -0.202 -0.043) 0.328 4.114 ( 0.321 0.012 -0.116) 0.342 4.348 ( -0.028 -0.003 -0.414) 0.415 4.349 ( 0.010 0.045 -0.463) 0.466 5.086 ( -0.019 0.273 -0.372) 0.462 5.087 ( 0.040 -0.361 -0.460) 0.587 5.149 ( -0.396 -0.933 0.075) 1.017 5.166 ( 0.308 0.855 -0.754) 1.181 5.554 ( -0.308 0.231 1.080) 1.146 5.574 ( 0.480 -0.485 0.767) 1.026 5.593 ( -0.017 -0.211 0.093) 0.231 5.604 ( 1.237 0.264 -0.672) 1.432 5.629 ( -2.052 0.365 -1.338) 2.477 5.677 ( 0.699 -0.580 -2.443) 2.607 ======================= Grid point 94 (35/52) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.000 7.076 9.521) 11.862 0.738 ( -0.000 9.110 6.360) 11.111 0.975 ( -0.000 3.804 -4.810) 6.132 0.991 ( -0.000 2.861 -5.386) 6.099 1.044 ( -0.000 3.045 0.790) 3.146 1.065 ( 0.000 -1.339 4.045) 4.261 1.104 ( -0.000 1.697 -1.198) 2.078 1.107 ( -0.000 7.967 6.035) 9.995 1.211 ( 0.000 -1.074 2.709) 2.914 1.263 ( 0.000 -1.340 0.290) 1.371 1.307 ( 0.000 -1.200 -0.733) 1.406 1.329 ( -0.000 1.009 -0.194) 1.028 1.394 ( 0.000 -2.215 -1.408) 2.625 1.419 ( 0.000 -2.641 2.900) 3.923 1.547 ( 0.000 -3.740 -5.519) 6.667 1.551 ( 0.000 -4.752 -4.174) 6.325 1.618 ( 0.000 -1.965 0.350) 1.996 1.697 ( 0.000 -3.644 0.387) 3.664 1.701 ( 0.000 -4.742 -2.963) 5.591 1.728 ( -0.000 0.482 2.613) 2.657 1.825 ( 0.000 -0.841 -1.594) 1.802 1.832 ( -0.000 4.595 3.365) 5.695 1.835 ( 0.000 -3.205 -1.484) 3.532 1.946 ( -0.000 4.522 -0.732) 4.581 2.010 ( -0.000 2.732 1.728) 3.233 2.014 ( -0.000 2.491 4.697) 5.316 2.081 ( -0.000 1.053 2.184) 2.425 2.161 ( 0.000 -0.009 4.651) 4.651 2.180 ( -0.000 3.540 -3.192) 4.767 2.296 ( 0.000 -0.041 0.657) 0.658 2.322 ( 0.000 -0.914 -0.113) 0.921 2.353 ( -0.000 0.635 2.438) 2.519 2.402 ( -0.000 1.599 -0.460) 1.664 2.436 ( 0.000 -3.644 -6.080) 7.089 2.582 ( 0.000 -0.183 1.719) 1.729 2.605 ( -0.000 0.055 1.022) 1.023 2.785 ( 0.000 -2.468 1.788) 3.047 2.860 ( 0.000 -2.024 -1.524) 2.533 2.933 ( -0.000 2.237 5.872) 6.284 3.018 ( 0.000 -4.448 4.144) 6.079 3.060 ( -0.000 2.470 2.649) 3.622 3.173 ( -0.000 4.086 -3.296) 5.250 3.178 ( 0.000 -1.632 -2.703) 3.158 3.192 ( -0.000 2.085 -5.367) 5.758 3.233 ( 0.000 -0.688 -0.211) 0.720 3.291 ( 0.000 -2.789 -2.882) 4.011 3.389 ( -0.000 1.443 2.366) 2.771 3.450 ( 0.000 -0.672 -0.554) 0.871 3.512 ( 0.000 -0.246 1.900) 1.916 3.573 ( -0.000 1.282 1.391) 1.891 3.581 ( -0.000 0.753 1.254) 1.463 3.637 ( -0.000 0.599 1.041) 1.201 3.644 ( 0.000 -3.350 -1.457) 3.653 3.659 ( 0.000 -1.166 -0.252) 1.193 3.676 ( 0.000 -0.490 -0.527) 0.720 3.684 ( -0.000 0.450 -1.406) 1.476 3.784 ( -0.000 0.816 0.870) 1.193 3.830 ( 0.000 -1.795 -1.449) 2.307 4.116 ( 0.000 -0.065 0.070) 0.095 4.120 ( 0.000 -0.378 -0.110) 0.394 4.351 ( 0.000 -0.348 -0.292) 0.455 4.354 ( 0.000 -0.402 -0.361) 0.541 5.075 ( -0.000 0.450 0.197) 0.492 5.099 ( 0.000 -0.520 -0.779) 0.937 5.152 ( -0.000 0.598 0.140) 0.614 5.171 ( 0.000 -1.321 -0.709) 1.499 5.553 ( 0.000 -0.154 0.944) 0.956 5.584 ( 0.000 -0.330 0.961) 1.016 5.610 ( -0.000 0.043 -1.730) 1.731 5.611 ( 0.000 -1.234 -0.575) 1.362 5.613 ( 0.000 -0.357 0.709) 0.794 5.697 ( 0.000 -1.003 -2.868) 3.038 ======================= Grid point 97 (36/52) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 4.175 0.000 11.637) 12.363 0.651 ( 7.513 0.000 5.525) 9.326 0.866 ( -3.111 -0.000 0.303) 3.126 0.914 ( -1.902 -0.000 9.169) 9.365 0.976 ( 2.813 0.000 5.135) 5.855 1.003 ( -0.495 -0.000 0.388) 0.629 1.038 ( 3.002 0.000 -4.150) 5.122 1.121 ( 2.775 0.000 2.196) 3.539 1.191 ( -1.111 -0.000 -2.766) 2.981 1.250 ( -2.123 -0.000 -3.712) 4.276 1.328 ( 1.800 0.000 1.060) 2.089 1.389 ( 0.105 0.000 -2.990) 2.992 1.469 ( 5.085 0.000 3.400) 6.117 1.524 ( -0.590 -0.000 0.853) 1.037 1.559 ( -1.346 -0.000 3.696) 3.933 1.608 ( -2.237 -0.000 1.820) 2.884 1.639 ( -0.929 -0.000 0.478) 1.045 1.643 ( -4.879 -0.000 -0.624) 4.919 1.732 ( -2.512 -0.000 -2.970) 3.890 1.743 ( -0.565 -0.000 -0.367) 0.673 1.761 ( 1.566 0.000 1.422) 2.116 1.833 ( -3.031 -0.000 -0.998) 3.191 1.840 ( -3.250 -0.000 -0.239) 3.259 1.878 ( -0.097 -0.000 -4.364) 4.366 1.900 ( 2.172 0.000 0.675) 2.275 2.078 ( 2.239 0.000 -5.034) 5.509 2.118 ( 0.807 0.000 5.477) 5.536 2.133 ( 5.381 0.000 -0.591) 5.413 2.194 ( 1.783 0.000 2.145) 2.789 2.285 ( -0.387 -0.000 1.319) 1.375 2.304 ( -3.209 -0.000 -1.964) 3.762 2.336 ( 1.239 0.000 1.645) 2.059 2.340 ( 0.530 0.000 0.106) 0.541 2.507 ( -2.861 -0.000 -0.809) 2.973 2.542 ( -2.001 -0.000 0.621) 2.095 2.544 ( 1.147 0.000 -2.981) 3.194 2.695 ( -6.723 -0.000 1.270) 6.842 2.757 ( -2.644 -0.000 -1.470) 3.026 2.870 ( -1.174 -0.000 6.920) 7.019 3.130 ( 2.790 0.000 -0.620) 2.858 3.156 ( 0.399 0.000 -3.252) 3.276 3.223 ( 2.680 0.000 2.612) 3.742 3.256 ( 2.091 0.000 -0.458) 2.141 3.277 ( 6.868 0.000 -1.920) 7.131 3.282 ( -0.988 -0.000 1.090) 1.471 3.350 ( 4.025 0.000 -1.953) 4.474 3.403 ( -0.910 -0.000 -0.840) 1.239 3.412 ( -0.002 -0.000 -2.895) 2.895 3.518 ( -0.133 -0.000 2.175) 2.179 3.522 ( -0.133 -0.000 2.063) 2.067 3.586 ( -0.506 -0.000 5.036) 5.061 3.587 ( 0.774 0.000 0.369) 0.858 3.629 ( 0.213 0.000 -2.064) 2.075 3.685 ( -0.051 -0.000 -0.007) 0.051 3.690 ( 1.135 0.000 0.409) 1.206 3.755 ( -1.052 -0.000 0.716) 1.272 3.786 ( -0.954 -0.000 -0.613) 1.134 3.847 ( -4.022 -0.000 -6.090) 7.299 4.112 ( 0.004 0.000 -0.037) 0.038 4.121 ( 0.500 0.000 -0.964) 1.086 4.366 ( 0.130 0.000 0.014) 0.130 4.368 ( 0.112 0.000 0.022) 0.114 5.072 ( 0.084 0.000 1.063) 1.066 5.098 ( -0.390 -0.000 0.171) 0.425 5.131 ( -0.406 -0.000 1.394) 1.452 5.214 ( 0.312 0.000 -2.954) 2.970 5.558 ( 0.035 0.000 0.372) 0.374 5.597 ( -0.388 -0.000 -0.437) 0.584 5.604 ( 1.135 0.000 1.167) 1.628 5.620 ( -1.675 -0.000 -0.803) 1.858 5.647 ( -1.438 -0.000 -0.002) 1.438 5.698 ( 0.411 0.000 -1.617) 1.669 ======================= Grid point 98 (37/52) ======================= q-point: ( 0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 2.576 -4.817 9.633) 11.074 0.735 ( 3.967 -3.716 3.719) 6.586 0.886 ( -0.992 -3.775 -0.993) 4.028 0.947 ( 0.042 -4.196 8.966) 9.900 0.999 ( -1.332 -1.666 4.766) 5.221 1.028 ( 2.277 -1.582 -1.932) 3.379 1.060 ( -0.877 -1.557 -3.122) 3.598 1.124 ( 0.099 1.741 3.018) 3.486 1.183 ( 0.837 0.923 -3.711) 3.915 1.254 ( 0.654 -1.115 -3.760) 3.976 1.345 ( -0.289 -0.368 -0.579) 0.745 1.404 ( 0.303 -2.069 -2.735) 3.442 1.476 ( 1.436 2.853 3.261) 4.565 1.498 ( 2.971 3.107 1.748) 4.641 1.519 ( -2.009 1.949 -0.584) 2.860 1.560 ( -2.177 4.287 0.793) 4.873 1.594 ( -2.431 0.332 -0.482) 2.501 1.644 ( 0.160 1.768 -0.988) 2.032 1.664 ( -2.064 0.513 0.665) 2.229 1.746 ( -0.803 2.544 -2.743) 3.826 1.770 ( 0.060 -2.672 2.937) 3.971 1.854 ( 1.037 0.738 -0.027) 1.273 1.872 ( -1.437 -5.762 2.797) 6.564 1.901 ( -0.929 -4.997 0.872) 5.157 1.968 ( 1.654 -4.205 -2.074) 4.972 2.057 ( 1.490 3.452 -5.499) 6.662 2.104 ( -0.779 1.745 5.181) 5.522 2.154 ( 2.899 0.979 1.898) 3.601 2.223 ( 1.772 -0.952 0.210) 2.023 2.257 ( -2.793 1.392 -0.650) 3.188 2.283 ( -0.758 0.024 0.126) 0.769 2.338 ( 0.342 0.319 1.070) 1.168 2.352 ( 0.296 -0.599 1.067) 1.259 2.490 ( -1.623 -0.742 0.113) 1.789 2.535 ( 0.207 1.016 -2.261) 2.488 2.567 ( -0.124 -1.982 -0.150) 1.992 2.668 ( -3.738 -1.188 1.723) 4.284 2.753 ( -1.100 -1.143 -2.270) 2.770 2.863 ( -0.608 0.014 6.911) 6.938 3.135 ( 1.885 0.937 -2.735) 3.451 3.155 ( 0.182 0.470 -0.196) 0.541 3.210 ( 0.864 3.023 3.034) 4.369 3.241 ( -0.357 1.517 0.887) 1.793 3.262 ( 1.264 0.603 -0.639) 1.539 3.344 ( 3.268 -1.017 -1.274) 3.652 3.363 ( 2.072 0.916 -2.754) 3.566 3.380 ( 0.491 2.219 -3.036) 3.793 3.421 ( -1.070 -1.109 -1.303) 2.018 3.509 ( 0.459 0.879 2.463) 2.656 3.532 ( -0.328 -1.250 2.420) 2.744 3.594 ( 0.019 -0.395 -0.033) 0.396 3.598 ( -0.136 -1.566 3.493) 3.831 3.643 ( 1.248 -0.439 -2.942) 3.226 3.682 ( 1.362 0.883 0.081) 1.625 3.692 ( 0.801 0.849 0.427) 1.242 3.737 ( -3.754 1.788 -0.844) 4.243 3.751 ( -0.586 0.524 -0.191) 0.809 3.818 ( -1.929 0.199 -2.944) 3.525 4.112 ( 0.087 0.066 -0.071) 0.130 4.122 ( 0.411 0.282 -0.939) 1.063 4.361 ( 0.040 0.504 -0.027) 0.506 4.365 ( 0.053 0.410 -0.118) 0.430 5.072 ( 0.029 0.002 0.884) 0.884 5.097 ( -0.129 -0.027 -0.006) 0.132 5.130 ( -0.303 -0.168 1.241) 1.289 5.206 ( 0.194 0.925 -2.664) 2.827 5.561 ( 0.087 -0.232 0.280) 0.374 5.583 ( -0.292 1.029 1.178) 1.591 5.606 ( -0.274 0.227 -1.230) 1.280 5.610 ( 0.799 0.239 0.843) 1.186 5.638 ( -1.261 0.056 -0.923) 1.564 5.693 ( 0.165 0.725 -1.762) 1.913 ======================= Grid point 99 (38/52) ======================= q-point: ( 0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.000 -7.236 5.739) 9.236 0.836 ( 0.000 -4.279 2.948) 5.196 0.949 ( 0.000 -1.401 -0.867) 1.648 1.039 ( -0.000 3.896 -0.968) 4.015 1.047 ( 0.000 -4.658 4.525) 6.494 1.074 ( 0.000 -5.641 5.579) 7.934 1.080 ( 0.000 -2.193 0.095) 2.195 1.105 ( 0.000 -3.599 0.893) 3.708 1.160 ( -0.000 1.103 -2.997) 3.194 1.280 ( 0.000 -0.603 -4.180) 4.223 1.312 ( -0.000 5.211 -2.620) 5.832 1.399 ( -0.000 3.683 4.746) 6.007 1.412 ( -0.000 1.515 2.983) 3.346 1.429 ( -0.000 4.028 -6.542) 7.682 1.499 ( 0.000 -1.234 0.366) 1.287 1.527 ( -0.000 1.613 -0.949) 1.871 1.568 ( -0.000 0.182 -2.351) 2.358 1.586 ( -0.000 1.669 -4.786) 5.069 1.657 ( -0.000 1.342 0.195) 1.356 1.687 ( -0.000 1.017 -1.369) 1.706 1.816 ( -0.000 0.090 1.104) 1.107 1.891 ( 0.000 -3.775 2.003) 4.274 1.944 ( 0.000 -0.438 6.247) 6.262 1.975 ( -0.000 3.124 -1.441) 3.440 1.998 ( 0.000 -3.199 4.380) 5.424 2.079 ( 0.000 -2.593 0.550) 2.651 2.087 ( 0.000 -5.621 -1.113) 5.730 2.135 ( -0.000 1.989 4.567) 4.981 2.174 ( -0.000 4.072 -1.115) 4.222 2.278 ( 0.000 -2.670 -2.738) 3.825 2.293 ( 0.000 -0.946 0.935) 1.330 2.329 ( -0.000 0.764 1.471) 1.657 2.362 ( 0.000 -0.341 1.684) 1.718 2.492 ( -0.000 2.400 -3.920) 4.597 2.527 ( 0.000 -2.195 3.370) 4.022 2.597 ( 0.000 -0.784 0.576) 0.973 2.688 ( 0.000 -2.146 1.973) 2.915 2.785 ( 0.000 -2.235 -2.619) 3.443 2.869 ( 0.000 -1.311 6.511) 6.642 3.106 ( -0.000 4.933 4.445) 6.640 3.140 ( 0.000 -0.289 -5.549) 5.556 3.148 ( -0.000 2.185 3.019) 3.727 3.223 ( -0.000 0.092 -0.389) 0.399 3.253 ( -0.000 0.902 -1.181) 1.486 3.314 ( -0.000 3.966 -4.670) 6.127 3.330 ( -0.000 2.752 -5.220) 5.901 3.394 ( 0.000 -1.982 1.932) 2.767 3.426 ( -0.000 0.246 0.355) 0.432 3.508 ( 0.000 -0.893 0.513) 1.030 3.561 ( 0.000 -1.495 2.293) 2.737 3.600 ( 0.000 -0.259 0.370) 0.452 3.606 ( -0.000 4.390 -3.112) 5.382 3.639 ( 0.000 -2.209 1.667) 2.768 3.661 ( -0.000 1.412 0.318) 1.448 3.683 ( 0.000 -0.325 -0.730) 0.800 3.696 ( -0.000 1.108 -0.761) 1.344 3.760 ( 0.000 -1.257 1.251) 1.774 3.809 ( -0.000 0.267 -0.827) 0.869 4.111 ( 0.000 -0.019 -0.038) 0.042 4.118 ( -0.000 0.229 -0.440) 0.496 4.352 ( -0.000 0.403 -0.271) 0.486 4.355 ( -0.000 0.514 -0.360) 0.628 5.076 ( 0.000 -0.423 0.226) 0.479 5.094 ( -0.000 0.271 -0.428) 0.507 5.134 ( 0.000 -0.453 0.819) 0.936 5.186 ( -0.000 1.075 -1.770) 2.070 5.563 ( -0.000 0.793 1.362) 1.576 5.567 ( 0.000 -0.355 0.357) 0.504 5.598 ( -0.000 0.526 0.189) 0.559 5.614 ( 0.000 -0.243 -0.387) 0.457 5.626 ( -0.000 0.560 -1.809) 1.894 5.679 ( -0.000 0.524 -1.919) 1.989 ======================= Grid point 106 (39/52) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 0.000 12.415) 12.415 0.722 ( 0.000 0.000 2.265) 2.265 0.832 ( 0.000 0.000 0.885) 0.885 0.892 ( 0.000 0.000 13.586) 13.586 1.001 ( 0.000 0.000 -0.164) 0.164 1.003 ( 0.000 0.000 1.754) 1.754 1.048 ( -0.000 -0.000 -6.287) 6.287 1.140 ( 0.000 0.000 3.133) 3.133 1.193 ( 0.000 0.000 -3.283) 3.283 1.247 ( 0.000 0.000 -3.560) 3.560 1.342 ( 0.000 0.000 -0.927) 0.927 1.370 ( 0.000 0.000 -5.207) 5.207 1.517 ( -0.000 -0.000 7.667) 7.667 1.526 ( 0.000 0.000 -1.032) 1.032 1.555 ( -0.000 -0.000 4.589) 4.589 1.563 ( 0.000 0.000 -1.307) 1.307 1.623 ( 0.000 0.000 2.960) 2.960 1.633 ( 0.000 0.000 -0.152) 0.152 1.702 ( 0.000 0.000 -1.913) 1.913 1.736 ( 0.000 0.000 0.785) 0.785 1.787 ( 0.000 0.000 -0.324) 0.324 1.798 ( 0.000 0.000 1.110) 1.110 1.813 ( 0.000 0.000 -0.276) 0.276 1.878 ( 0.000 0.000 -4.609) 4.609 1.919 ( 0.000 0.000 0.600) 0.600 2.096 ( 0.000 0.000 -5.487) 5.487 2.121 ( 0.000 0.000 7.732) 7.732 2.180 ( 0.000 0.000 0.837) 0.837 2.210 ( 0.000 0.000 0.265) 0.265 2.273 ( 0.000 0.000 -2.963) 2.963 2.279 ( 0.000 0.000 1.590) 1.590 2.345 ( 0.000 0.000 0.253) 0.253 2.346 ( 0.000 0.000 1.387) 1.387 2.481 ( 0.000 0.000 -0.484) 0.484 2.528 ( 0.000 0.000 0.863) 0.863 2.554 ( 0.000 0.000 -3.519) 3.519 2.642 ( 0.000 0.000 1.754) 1.754 2.737 ( 0.000 0.000 -2.913) 2.913 2.863 ( 0.000 0.000 7.314) 7.314 3.147 ( 0.000 0.000 -6.319) 6.319 3.165 ( 0.000 0.000 3.371) 3.371 3.251 ( -0.000 -0.000 3.578) 3.578 3.260 ( 0.000 0.000 0.302) 0.302 3.266 ( 0.000 0.000 1.027) 1.027 3.338 ( -0.000 -0.000 1.969) 1.969 3.388 ( 0.000 0.000 -6.547) 6.547 3.394 ( 0.000 0.000 -0.972) 0.972 3.412 ( 0.000 0.000 -4.977) 4.977 3.521 ( 0.000 0.000 2.168) 2.168 3.522 ( 0.000 0.000 2.262) 2.262 3.581 ( 0.000 0.000 4.772) 4.772 3.588 ( 0.000 0.000 0.244) 0.244 3.633 ( 0.000 0.000 -2.668) 2.668 3.706 ( 0.000 0.000 1.315) 1.315 3.706 ( 0.000 0.000 0.485) 0.485 3.725 ( -0.000 -0.000 -0.052) 0.052 3.770 ( -0.000 -0.000 -0.809) 0.809 3.809 ( 0.000 0.000 -5.085) 5.085 4.113 ( 0.000 0.000 -0.113) 0.113 4.127 ( 0.000 0.000 -1.459) 1.459 4.367 ( 0.000 0.000 0.064) 0.064 4.369 ( 0.000 0.000 0.043) 0.043 5.073 ( 0.000 0.000 1.096) 1.096 5.095 ( 0.000 0.000 0.379) 0.379 5.127 ( 0.000 0.000 1.431) 1.431 5.216 ( 0.000 0.000 -3.231) 3.231 5.559 ( 0.000 0.000 0.293) 0.293 5.595 ( 0.000 0.000 1.264) 1.264 5.605 ( 0.000 0.000 -2.017) 2.017 5.619 ( -0.000 -0.000 1.834) 1.834 5.630 ( 0.000 0.000 -0.753) 0.753 5.701 ( 0.000 0.000 -1.791) 1.791 ======================= Grid point 123 (40/52) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 0.000 -9.995) 9.995 0.736 ( 0.000 0.000 9.995) 9.995 0.764 ( 0.000 0.000 -10.296) 10.296 0.764 ( 0.000 0.000 10.296) 10.296 1.028 ( 0.000 0.000 -1.103) 1.103 1.028 ( 0.000 0.000 1.103) 1.103 1.110 ( 0.000 0.000 -4.089) 4.089 1.110 ( 0.000 0.000 4.089) 4.089 1.263 ( 0.000 0.000 -0.666) 0.666 1.263 ( 0.000 0.000 0.666) 0.666 1.284 ( 0.000 0.000 -1.210) 1.210 1.284 ( 0.000 0.000 1.210) 1.210 1.549 ( 0.000 0.000 -8.503) 8.503 1.549 ( 0.000 0.000 8.503) 8.503 1.586 ( 0.000 0.000 -3.504) 3.504 1.586 ( 0.000 0.000 3.504) 3.504 1.701 ( 0.000 0.000 -3.047) 3.047 1.701 ( 0.000 0.000 3.047) 3.047 1.745 ( 0.000 0.000 -4.849) 4.849 1.745 ( 0.000 0.000 4.849) 4.849 1.820 ( 0.000 0.000 -1.224) 1.224 1.820 ( 0.000 0.000 1.224) 1.224 1.875 ( 0.000 0.000 -0.847) 0.847 1.875 ( 0.000 0.000 0.847) 0.847 1.921 ( 0.000 0.000 -5.149) 5.149 1.921 ( 0.000 0.000 5.149) 5.149 1.990 ( 0.000 0.000 -1.355) 1.355 1.990 ( 0.000 0.000 1.355) 1.355 2.314 ( 0.000 0.000 -0.981) 0.981 2.314 ( 0.000 0.000 0.981) 0.981 2.348 ( 0.000 0.000 -8.493) 8.493 2.348 ( 0.000 0.000 8.493) 8.493 2.356 ( 0.000 0.000 -2.364) 2.364 2.356 ( 0.000 0.000 2.364) 2.364 2.606 ( 0.000 0.000 -0.501) 0.501 2.606 ( 0.000 0.000 0.501) 0.501 2.877 ( 0.000 0.000 -1.995) 1.995 2.877 ( 0.000 0.000 1.995) 1.995 3.032 ( 0.000 0.000 -6.335) 6.335 3.032 ( 0.000 0.000 6.335) 6.335 3.038 ( 0.000 0.000 -2.322) 2.322 3.038 ( 0.000 0.000 2.322) 2.322 3.184 ( 0.000 0.000 -3.403) 3.403 3.184 ( 0.000 0.000 3.403) 3.403 3.296 ( 0.000 0.000 -0.309) 0.309 3.296 ( 0.000 0.000 0.309) 0.309 3.400 ( 0.000 0.000 -0.447) 0.447 3.400 ( 0.000 0.000 0.447) 0.447 3.561 ( 0.000 0.000 -1.245) 1.245 3.561 ( 0.000 0.000 1.245) 1.245 3.585 ( 0.000 0.000 -2.896) 2.896 3.585 ( 0.000 0.000 2.896) 2.896 3.696 ( 0.000 0.000 -0.676) 0.676 3.696 ( 0.000 0.000 0.676) 0.676 3.747 ( 0.000 0.000 -7.290) 7.290 3.747 ( 0.000 0.000 7.290) 7.290 3.760 ( 0.000 0.000 -0.334) 0.334 3.760 ( 0.000 0.000 0.334) 0.334 4.125 ( 0.000 0.000 -0.327) 0.327 4.125 ( 0.000 0.000 0.327) 0.327 4.364 ( 0.000 0.000 -0.138) 0.138 4.364 ( 0.000 0.000 0.138) 0.138 5.090 ( 0.000 0.000 -1.021) 1.021 5.090 ( 0.000 0.000 1.021) 1.021 5.170 ( 0.000 0.000 -1.772) 1.772 5.170 ( 0.000 0.000 1.772) 1.772 5.582 ( 0.000 0.000 -1.508) 1.508 5.582 ( 0.000 0.000 1.508) 1.508 5.610 ( 0.000 0.000 -1.660) 1.660 5.610 ( 0.000 0.000 1.660) 1.660 5.682 ( 0.000 0.000 -0.738) 0.738 5.682 ( 0.000 0.000 0.738) 0.738 ======================= Grid point 125 (41/52) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -1.675 -3.326 -3.040) 4.807 0.756 ( -1.675 -3.326 3.040) 4.807 0.806 ( 4.510 -2.320 -2.695) 5.743 0.806 ( 4.510 -2.320 2.695) 5.743 1.040 ( -0.358 -1.311 -1.871) 2.313 1.040 ( -0.358 -1.311 1.871) 2.313 1.120 ( 0.855 -0.717 -2.182) 2.451 1.120 ( 0.855 -0.717 2.182) 2.451 1.247 ( -4.283 0.020 -2.277) 4.851 1.247 ( -4.283 0.020 2.277) 4.851 1.309 ( 4.164 -1.180 -0.796) 4.400 1.309 ( 4.164 -1.180 0.796) 4.400 1.493 ( -1.764 3.630 -6.596) 7.733 1.493 ( -1.764 3.630 6.596) 7.733 1.566 ( 1.386 3.333 -3.674) 5.151 1.566 ( 1.386 3.333 3.674) 5.151 1.691 ( -3.859 2.618 -2.999) 5.545 1.691 ( -3.859 2.618 2.999) 5.545 1.771 ( -2.203 -1.786 -1.631) 3.271 1.771 ( -2.203 -1.786 1.631) 3.271 1.801 ( 1.884 -2.286 -1.876) 3.506 1.801 ( 1.884 -2.286 1.876) 3.506 1.871 ( 2.426 2.824 -3.488) 5.102 1.871 ( 2.426 2.824 3.488) 5.102 1.957 ( -1.327 -4.729 -1.005) 5.014 1.957 ( -1.327 -4.729 1.005) 5.014 2.036 ( 3.130 -2.917 -2.493) 4.952 2.036 ( 3.130 -2.917 2.493) 4.952 2.318 ( -0.919 0.266 -1.031) 1.407 2.318 ( -0.919 0.266 1.031) 1.407 2.328 ( -1.565 0.218 -4.218) 4.504 2.328 ( -1.565 0.218 4.218) 4.504 2.374 ( 1.905 -0.469 -3.589) 4.091 2.374 ( 1.905 -0.469 3.589) 4.091 2.599 ( -1.369 -0.031 -0.362) 1.416 2.599 ( -1.369 -0.031 0.362) 1.416 2.850 ( -3.230 0.990 -1.505) 3.698 2.850 ( -3.230 0.990 1.505) 3.698 3.032 ( -0.969 -0.456 -6.616) 6.702 3.032 ( -0.969 -0.456 6.616) 6.702 3.071 ( 2.411 -1.519 -1.662) 3.299 3.071 ( 2.411 -1.519 1.662) 3.299 3.172 ( 3.507 1.941 -3.105) 5.071 3.172 ( 3.507 1.941 3.105) 5.071 3.286 ( 0.130 1.439 -1.991) 2.460 3.286 ( 0.130 1.439 1.991) 2.460 3.409 ( -0.161 -0.996 -1.987) 2.229 3.409 ( -0.161 -0.996 1.987) 2.229 3.569 ( -0.291 -0.758 -1.005) 1.292 3.569 ( -0.291 -0.758 1.005) 1.292 3.594 ( -0.517 -0.559 -3.353) 3.439 3.594 ( -0.517 -0.559 3.353) 3.439 3.676 ( -1.281 1.473 -0.852) 2.130 3.676 ( -1.281 1.473 0.852) 2.130 3.699 ( 1.279 2.524 -2.704) 3.914 3.699 ( 1.279 2.524 2.704) 3.914 3.793 ( 0.287 -1.115 -2.310) 2.581 3.793 ( 0.287 -1.115 2.310) 2.581 4.121 ( -0.438 0.182 -0.224) 0.525 4.121 ( -0.438 0.182 0.224) 0.525 4.359 ( 0.079 0.461 -0.124) 0.484 4.359 ( 0.079 0.461 0.124) 0.484 5.088 ( 0.008 0.195 -0.959) 0.978 5.088 ( 0.008 0.195 0.959) 0.978 5.166 ( -0.105 0.344 -1.427) 1.471 5.166 ( -0.105 0.344 1.427) 1.471 5.579 ( -0.324 0.188 -1.417) 1.465 5.579 ( -0.324 0.188 1.417) 1.465 5.607 ( 0.378 0.398 -1.302) 1.413 5.607 ( 0.378 0.398 1.302) 1.413 5.667 ( -0.430 1.079 -1.747) 2.098 5.667 ( -0.430 1.079 1.747) 2.098 ======================= Grid point 127 (42/52) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.914 -5.578 -3.757) 6.786 0.848 ( 0.914 -5.578 3.757) 6.786 0.906 ( 3.662 -4.539 -3.473) 6.788 0.906 ( 3.662 -4.539 3.473) 6.788 1.067 ( -0.268 -1.433 -1.983) 2.461 1.067 ( -0.268 -1.433 1.983) 2.461 1.147 ( 0.845 -1.128 -2.744) 3.085 1.147 ( 0.845 -1.128 2.744) 3.085 1.226 ( -2.909 -1.044 -3.176) 4.432 1.226 ( -2.909 -1.044 3.176) 4.432 1.348 ( 2.897 2.337 -1.143) 3.894 1.348 ( 2.897 2.337 1.143) 3.894 1.409 ( -1.717 2.395 -3.480) 4.560 1.409 ( -1.717 2.395 3.480) 4.560 1.487 ( -0.064 3.777 -2.494) 4.526 1.487 ( -0.064 3.777 2.494) 4.526 1.590 ( -4.088 3.737 -1.506) 5.740 1.590 ( -4.088 3.737 1.506) 5.740 1.749 ( -0.519 1.173 -1.149) 1.722 1.749 ( -0.519 1.173 1.149) 1.722 1.817 ( 1.616 2.523 -2.488) 3.894 1.817 ( 1.616 2.523 2.488) 3.894 1.926 ( 2.709 -4.992 -3.316) 6.577 1.926 ( 2.709 -4.992 3.316) 6.577 2.057 ( -0.269 -5.406 -2.054) 5.790 2.057 ( -0.269 -5.406 2.054) 5.790 2.112 ( 0.747 -2.498 -2.885) 3.888 2.112 ( 0.747 -2.498 2.885) 3.888 2.273 ( -2.840 1.542 -3.271) 4.598 2.273 ( -2.840 1.542 3.271) 4.598 2.320 ( 0.750 1.326 -1.984) 2.501 2.320 ( 0.750 1.326 1.984) 2.501 2.394 ( 0.707 -0.323 -1.507) 1.696 2.394 ( 0.707 -0.323 1.507) 1.696 2.598 ( -1.014 -0.820 -1.154) 1.741 2.598 ( -1.014 -0.820 1.154) 1.741 2.810 ( -2.205 0.765 -1.184) 2.617 2.810 ( -2.205 0.765 1.184) 2.617 3.039 ( -1.740 -1.297 -5.651) 6.054 3.039 ( -1.740 -1.297 5.651) 6.054 3.101 ( 1.346 -0.124 -0.213) 1.368 3.101 ( 1.346 -0.124 0.213) 1.368 3.166 ( 3.506 2.106 -2.501) 4.794 3.166 ( 3.506 2.106 2.501) 4.794 3.256 ( 1.274 1.080 -1.063) 1.980 3.256 ( 1.274 1.080 1.063) 1.980 3.428 ( -0.136 -0.820 -1.543) 1.752 3.428 ( -0.136 -0.820 1.543) 1.752 3.545 ( -1.865 2.611 -3.037) 4.418 3.545 ( -1.865 2.611 3.037) 4.418 3.601 ( 0.478 -1.026 -0.763) 1.365 3.601 ( 0.478 -1.026 0.763) 1.365 3.664 ( -0.011 -0.067 -0.503) 0.508 3.664 ( -0.011 -0.067 0.503) 0.508 3.674 ( 0.481 0.547 -0.660) 0.983 3.674 ( 0.481 0.547 0.660) 0.983 3.806 ( 0.040 -0.232 -1.216) 1.239 3.806 ( 0.040 -0.232 1.216) 1.239 4.113 ( -0.452 0.192 -0.067) 0.496 4.113 ( -0.452 0.192 0.067) 0.496 4.349 ( 0.051 0.509 -0.101) 0.522 4.349 ( 0.051 0.509 0.101) 0.522 5.084 ( -0.013 0.196 -0.626) 0.656 5.084 ( -0.013 0.196 0.626) 0.656 5.158 ( -0.073 0.321 -0.696) 0.770 5.158 ( -0.073 0.321 0.696) 0.770 5.573 ( -0.252 0.112 -0.980) 1.019 5.573 ( -0.252 0.112 0.980) 1.019 5.602 ( 0.359 0.390 -0.616) 0.813 5.602 ( 0.359 0.390 0.616) 0.813 5.643 ( -0.394 0.902 -1.773) 2.028 5.643 ( -0.394 0.902 1.773) 2.028 ======================= Grid point 129 (43/52) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.000 -0.000 0.000) 0.000 0.920 ( 0.000 -0.000 0.000) 0.000 0.994 ( 0.000 -0.000 0.000) 0.000 0.994 ( 0.000 -0.000 0.000) 0.000 1.077 ( 0.000 -0.000 0.000) 0.000 1.077 ( -0.000 -0.000 0.000) 0.000 1.159 ( -0.000 -0.000 -0.000) 0.000 1.159 ( -0.000 -0.000 0.000) 0.000 1.247 ( 0.000 -0.000 0.000) 0.000 1.247 ( 0.000 -0.000 0.000) 0.000 1.289 ( 0.000 -0.000 0.000) 0.000 1.289 ( -0.000 -0.000 0.000) 0.000 1.358 ( -0.000 -0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 -0.000 -0.000) 0.000 1.496 ( -0.000 0.000 0.000) 0.000 1.509 ( 0.000 -0.000 -0.000) 0.000 1.509 ( -0.000 0.000 -0.000) 0.000 1.733 ( 0.000 -0.000 0.000) 0.000 1.733 ( 0.000 -0.000 0.000) 0.000 1.797 ( -0.000 -0.000 0.000) 0.000 1.797 ( 0.000 -0.000 0.000) 0.000 2.001 ( -0.000 -0.000 0.000) 0.000 2.001 ( 0.000 -0.000 0.000) 0.000 2.122 ( -0.000 0.000 -0.000) 0.000 2.122 ( 0.000 0.000 -0.000) 0.000 2.123 ( -0.000 -0.000 0.000) 0.000 2.123 ( 0.000 -0.000 0.000) 0.000 2.254 ( -0.000 -0.000 0.000) 0.000 2.254 ( -0.000 -0.000 0.000) 0.000 2.298 ( 0.000 0.000 -0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.397 ( -0.000 -0.000 0.000) 0.000 2.397 ( 0.000 -0.000 0.000) 0.000 2.606 ( 0.000 -0.000 0.000) 0.000 2.606 ( 0.000 -0.000 0.000) 0.000 2.794 ( 0.000 -0.000 0.000) 0.000 2.794 ( 0.000 -0.000 0.000) 0.000 3.050 ( -0.000 -0.000 -0.000) 0.000 3.050 ( -0.000 -0.000 0.000) 0.000 3.108 ( 0.000 -0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 -0.000) 0.000 3.143 ( 0.000 -0.000 0.000) 0.000 3.261 ( 0.000 -0.000 0.000) 0.000 3.261 ( 0.000 -0.000 0.000) 0.000 3.436 ( 0.000 -0.000 0.000) 0.000 3.436 ( 0.000 -0.000 0.000) 0.000 3.504 ( 0.000 -0.000 0.000) 0.000 3.504 ( 0.000 -0.000 0.000) 0.000 3.618 ( 0.000 -0.000 0.000) 0.000 3.618 ( -0.000 -0.000 0.000) 0.000 3.655 ( 0.000 -0.000 -0.000) 0.000 3.655 ( 0.000 -0.000 0.000) 0.000 3.680 ( 0.000 -0.000 0.000) 0.000 3.680 ( 0.000 -0.000 0.000) 0.000 3.808 ( 0.000 -0.000 0.000) 0.000 3.808 ( 0.000 -0.000 0.000) 0.000 4.109 ( 0.000 -0.000 0.000) 0.000 4.109 ( -0.000 -0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 -0.000 0.000) 0.000 5.082 ( 0.000 -0.000 0.000) 0.000 5.082 ( 0.000 -0.000 0.000) 0.000 5.154 ( 0.000 -0.000 0.000) 0.000 5.154 ( 0.000 -0.000 0.000) 0.000 5.571 ( -0.000 -0.000 0.000) 0.000 5.571 ( 0.000 -0.000 0.000) 0.000 5.599 ( 0.000 -0.000 0.000) 0.000 5.599 ( 0.000 -0.000 0.000) 0.000 5.632 ( 0.000 -0.000 -0.000) 0.000 5.632 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 139 (44/52) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -0.187 -0.000 -3.031) 3.036 0.715 ( -0.187 -0.000 3.031) 3.036 0.824 ( 5.201 0.000 -4.266) 6.726 0.824 ( 5.201 0.000 4.266) 6.726 1.022 ( -0.496 -0.000 -1.666) 1.738 1.022 ( -0.496 -0.000 1.666) 1.738 1.121 ( 1.329 0.000 -3.448) 3.695 1.121 ( 1.329 0.000 3.448) 3.695 1.217 ( -4.650 -0.000 -2.780) 5.418 1.217 ( -4.650 -0.000 2.780) 5.418 1.320 ( 3.118 0.000 -0.881) 3.240 1.320 ( 3.118 0.000 0.881) 3.240 1.517 ( -1.850 -0.000 -5.785) 6.074 1.517 ( -1.850 -0.000 5.785) 6.074 1.638 ( 4.179 0.000 -4.777) 6.347 1.638 ( 4.179 0.000 4.777) 6.347 1.686 ( -5.424 -0.000 -2.508) 5.976 1.686 ( -5.424 -0.000 2.508) 5.976 1.696 ( -1.115 -0.000 -2.885) 3.093 1.696 ( -1.115 -0.000 2.885) 3.093 1.813 ( -0.933 -0.000 -1.839) 2.062 1.813 ( -0.933 -0.000 1.839) 2.062 1.862 ( -1.743 -0.000 -1.650) 2.400 1.862 ( -1.743 -0.000 1.650) 2.400 1.936 ( 1.756 0.000 -5.381) 5.660 1.936 ( 1.756 0.000 5.381) 5.660 2.044 ( 6.131 0.000 -1.303) 6.268 2.044 ( 6.131 0.000 1.303) 6.268 2.306 ( -2.565 -0.000 -3.858) 4.633 2.306 ( -2.565 -0.000 3.858) 4.633 2.323 ( 0.234 0.000 -1.409) 1.428 2.323 ( 0.234 0.000 1.409) 1.428 2.387 ( 1.837 0.000 -6.197) 6.463 2.387 ( 1.837 0.000 6.197) 6.463 2.583 ( -2.739 -0.000 -0.408) 2.769 2.583 ( -2.739 -0.000 0.408) 2.769 2.817 ( -6.513 -0.000 -0.146) 6.515 2.817 ( -6.513 -0.000 0.146) 6.515 3.022 ( -0.959 -0.000 -6.801) 6.868 3.022 ( -0.959 -0.000 6.801) 6.868 3.096 ( 6.574 0.000 -0.469) 6.591 3.096 ( 6.574 0.000 0.469) 6.591 3.222 ( 3.968 0.000 -2.643) 4.767 3.222 ( 3.968 0.000 2.643) 4.767 3.298 ( 0.393 0.000 -0.113) 0.409 3.298 ( 0.393 0.000 0.113) 0.409 3.397 ( -0.342 -0.000 -0.399) 0.526 3.397 ( -0.342 -0.000 0.399) 0.526 3.559 ( -0.353 -0.000 -0.995) 1.056 3.559 ( -0.353 -0.000 0.995) 1.056 3.580 ( -0.384 -0.000 -2.251) 2.283 3.580 ( -0.384 -0.000 2.251) 2.283 3.684 ( -0.924 -0.000 -0.795) 1.218 3.684 ( -0.924 -0.000 0.795) 1.218 3.743 ( -0.863 -0.000 -6.220) 6.280 3.743 ( -0.863 -0.000 6.220) 6.280 3.775 ( 1.121 0.000 -0.214) 1.141 3.775 ( 1.121 0.000 0.214) 1.141 4.119 ( -0.633 -0.000 -0.187) 0.660 4.119 ( -0.633 -0.000 0.187) 0.660 4.365 ( 0.177 0.000 -0.115) 0.211 4.365 ( 0.177 0.000 0.115) 0.211 5.091 ( 0.039 0.000 -0.948) 0.949 5.091 ( 0.039 0.000 0.948) 0.949 5.168 ( -0.233 -0.000 -1.882) 1.897 5.168 ( -0.233 -0.000 1.882) 1.897 5.578 ( -0.433 -0.000 -1.357) 1.424 5.578 ( -0.433 -0.000 1.357) 1.424 5.615 ( 0.435 0.000 -1.388) 1.455 5.615 ( 0.435 0.000 1.388) 1.455 5.674 ( -0.849 -0.000 -0.825) 1.184 5.674 ( -0.849 -0.000 0.825) 1.184 ======================= Grid point 141 (45/52) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 2.230 -3.908 -1.826) 4.856 0.761 ( 2.230 -3.908 1.826) 4.856 0.872 ( 3.761 -1.681 -3.659) 5.510 0.872 ( 3.761 -1.681 3.659) 5.510 1.036 ( 0.116 -1.501 -2.268) 2.723 1.036 ( 0.116 -1.501 2.268) 2.723 1.138 ( 1.167 -0.638 -1.816) 2.251 1.138 ( 1.167 -0.638 1.816) 2.251 1.185 ( -3.772 -0.458 -3.049) 4.871 1.185 ( -3.772 -0.458 3.049) 4.871 1.358 ( 1.549 -1.617 -1.457) 2.672 1.358 ( 1.549 -1.617 1.457) 2.672 1.469 ( -0.263 3.594 -4.237) 5.562 1.469 ( -0.263 3.594 4.237) 5.562 1.584 ( 0.544 4.771 -2.579) 5.451 1.584 ( 0.544 4.771 2.579) 5.451 1.625 ( -4.088 2.887 -1.161) 5.137 1.625 ( -4.088 2.887 1.161) 5.137 1.733 ( -2.870 -0.853 -0.771) 3.092 1.733 ( -2.870 -0.853 0.771) 3.092 1.826 ( 1.523 -3.669 -2.766) 4.840 1.826 ( 1.523 -3.669 2.766) 4.840 1.915 ( 2.970 0.057 -3.507) 4.596 1.915 ( 2.970 0.057 3.507) 4.596 1.934 ( -1.373 -3.866 -0.592) 4.145 1.934 ( -1.373 -3.866 0.592) 4.145 2.101 ( 4.997 -0.895 -1.054) 5.184 2.101 ( 4.997 -0.895 1.054) 5.184 2.275 ( -3.599 1.085 -2.955) 4.781 2.275 ( -3.599 1.085 2.955) 4.781 2.330 ( 0.526 -0.257 -1.181) 1.318 2.330 ( 0.526 -0.257 1.181) 1.318 2.398 ( 1.125 -0.102 -5.462) 5.577 2.398 ( 1.125 -0.102 5.462) 5.577 2.571 ( -2.005 -0.798 -0.944) 2.356 2.571 ( -2.005 -0.798 0.944) 2.356 2.776 ( -5.814 -0.683 -0.820) 5.911 2.776 ( -5.814 -0.683 0.820) 5.911 3.016 ( -0.995 -0.120 -7.076) 7.147 3.016 ( -0.995 -0.120 7.076) 7.147 3.138 ( 6.102 0.876 -1.787) 6.418 3.138 ( 6.102 0.876 1.787) 6.418 3.233 ( 3.680 1.364 -2.377) 4.589 3.233 ( 3.680 1.364 2.377) 4.589 3.291 ( 0.504 1.479 -2.076) 2.598 3.291 ( 0.504 1.479 2.076) 2.598 3.404 ( -0.464 -1.080 -1.786) 2.138 3.404 ( -0.464 -1.080 1.786) 2.138 3.562 ( -0.413 -0.190 -1.172) 1.257 3.562 ( -0.413 -0.190 1.172) 1.257 3.587 ( -0.320 -0.548 -1.801) 1.910 3.587 ( -0.320 -0.548 1.801) 1.910 3.664 ( -0.390 0.981 -1.355) 1.717 3.664 ( -0.390 0.981 1.355) 1.717 3.708 ( -0.073 1.913 -2.811) 3.401 3.708 ( -0.073 1.913 2.811) 3.401 3.793 ( -0.680 -0.827 -1.894) 2.176 3.793 ( -0.680 -0.827 1.894) 2.176 4.113 ( -0.366 0.113 -0.108) 0.398 4.113 ( -0.366 0.113 0.108) 0.398 4.361 ( 0.144 0.518 -0.125) 0.552 4.361 ( 0.144 0.518 0.125) 0.552 5.088 ( 0.017 0.221 -0.852) 0.881 5.088 ( 0.017 0.221 0.852) 0.881 5.163 ( -0.219 0.283 -1.677) 1.715 5.163 ( -0.219 0.283 1.677) 1.715 5.574 ( -0.179 0.082 -1.111) 1.128 5.574 ( -0.179 0.082 1.111) 1.128 5.612 ( 0.086 0.462 -0.704) 0.847 5.612 ( 0.086 0.462 0.704) 0.847 5.658 ( -0.625 0.873 -1.479) 1.828 5.658 ( -0.625 0.873 1.479) 1.828 ======================= Grid point 143 (46/52) ======================= q-point: ( 0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 2.577 -4.844 -1.674) 5.737 0.877 ( 2.577 -4.844 1.674) 5.737 0.945 ( 1.064 -3.717 -3.850) 5.457 0.945 ( 1.064 -3.717 3.850) 5.457 1.071 ( 0.924 -1.222 -1.828) 2.385 1.071 ( 0.924 -1.222 1.828) 2.385 1.149 ( -0.455 -0.537 -1.797) 1.930 1.149 ( -0.455 -0.537 1.797) 1.930 1.199 ( -1.288 -2.547 -3.358) 4.407 1.199 ( -1.288 -2.547 3.358) 4.407 1.333 ( -2.637 4.316 -4.193) 6.570 1.333 ( -2.637 4.316 4.193) 6.570 1.440 ( 3.976 2.580 -1.420) 4.948 1.440 ( 3.976 2.580 1.420) 4.948 1.486 ( 0.727 1.898 -2.449) 3.182 1.486 ( 0.727 1.898 2.449) 3.182 1.545 ( -2.528 2.945 -1.940) 4.339 1.545 ( -2.528 2.945 1.940) 4.339 1.704 ( -4.162 0.331 -0.545) 4.211 1.704 ( -4.162 0.331 0.545) 4.211 1.848 ( 1.667 2.537 -3.515) 4.644 1.848 ( 1.667 2.537 3.515) 4.644 1.977 ( 3.989 -4.467 -3.169) 6.776 1.977 ( 3.989 -4.467 3.169) 6.776 2.055 ( -0.259 -6.460 -1.775) 6.705 2.055 ( -0.259 -6.460 1.775) 6.705 2.117 ( -0.374 1.278 -1.958) 2.368 2.117 ( -0.374 1.278 1.958) 2.368 2.232 ( -2.189 0.318 -1.937) 2.940 2.232 ( -2.189 0.318 1.937) 2.940 2.328 ( 0.373 0.851 -1.626) 1.873 2.328 ( 0.373 0.851 1.626) 1.873 2.405 ( 0.656 0.262 -3.222) 3.299 2.405 ( 0.656 0.262 3.222) 3.299 2.586 ( -0.441 -1.528 -1.786) 2.392 2.586 ( -0.441 -1.528 1.786) 2.392 2.763 ( -3.565 -1.465 -1.458) 4.121 2.763 ( -3.565 -1.465 1.458) 4.121 3.017 ( -1.200 -1.077 -6.940) 7.125 3.017 ( -1.200 -1.077 6.940) 7.125 3.149 ( 4.735 1.859 -2.556) 5.693 3.149 ( 4.735 1.859 2.556) 5.693 3.205 ( 1.861 3.624 -3.866) 5.616 3.205 ( 1.861 3.624 3.866) 5.616 3.267 ( -0.547 0.831 -1.186) 1.548 3.267 ( -0.547 0.831 1.186) 1.548 3.424 ( -0.347 -0.959 -1.138) 1.528 3.424 ( -0.347 -0.959 1.138) 1.528 3.533 ( 0.262 2.323 -3.066) 3.856 3.533 ( 0.262 2.323 3.066) 3.856 3.601 ( -0.434 -1.188 -0.654) 1.424 3.601 ( -0.434 -1.188 0.654) 1.424 3.665 ( 0.214 -0.374 -1.017) 1.105 3.665 ( 0.214 -0.374 1.017) 1.105 3.678 ( 0.001 0.923 -0.927) 1.308 3.678 ( 0.001 0.923 0.927) 1.308 3.798 ( -1.068 -0.534 -1.215) 1.704 3.798 ( -1.068 -0.534 1.215) 1.704 4.110 ( 0.093 0.058 -0.086) 0.139 4.110 ( 0.093 0.058 0.086) 0.139 4.350 ( 0.035 0.564 -0.122) 0.578 4.350 ( 0.035 0.564 0.122) 0.578 5.084 ( 0.004 0.201 -0.578) 0.612 5.084 ( 0.004 0.201 0.578) 0.612 5.156 ( -0.138 0.239 -1.128) 1.161 5.156 ( -0.138 0.239 1.128) 1.161 5.574 ( 0.363 0.017 -0.546) 0.655 5.574 ( 0.363 0.017 0.546) 0.655 5.600 ( -0.574 0.450 -0.615) 0.954 5.600 ( -0.574 0.450 0.615) 0.954 5.640 ( -0.041 0.678 -1.409) 1.565 5.640 ( -0.041 0.678 1.409) 1.565 ======================= Grid point 145 (47/52) ======================= q-point: (-0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.626 1.684 -4.268) 4.631 0.925 ( 0.626 1.684 4.268) 4.631 0.970 ( -1.972 2.387 -1.821) 3.592 0.970 ( -1.972 2.387 1.821) 3.592 1.089 ( 0.729 0.218 -0.988) 1.247 1.089 ( 0.729 0.218 0.988) 1.247 1.176 ( 1.783 0.406 -2.039) 2.739 1.176 ( 1.783 0.406 2.039) 2.739 1.232 ( -0.771 0.280 -1.085) 1.360 1.232 ( -0.771 0.280 1.085) 1.360 1.256 ( -2.966 -3.976 -1.050) 5.070 1.256 ( -2.966 -3.976 1.050) 5.070 1.405 ( 4.526 1.069 -1.124) 4.784 1.405 ( 4.526 1.069 1.124) 4.784 1.471 ( -3.155 1.967 -1.390) 3.969 1.471 ( -3.155 1.967 1.390) 3.969 1.549 ( 4.181 -3.307 -1.185) 5.461 1.549 ( 4.181 -3.307 1.185) 5.461 1.681 ( -4.709 -1.714 -1.506) 5.233 1.681 ( -4.709 -1.714 1.506) 5.233 1.819 ( 1.267 1.299 -1.390) 2.286 1.819 ( 1.267 1.299 1.390) 2.286 2.002 ( 0.128 3.935 -2.868) 4.871 2.002 ( 0.128 3.935 2.868) 4.871 2.117 ( 0.066 -0.392 -1.984) 2.023 2.117 ( 0.066 -0.392 1.984) 2.023 2.139 ( 0.849 -1.396 -2.236) 2.769 2.139 ( 0.849 -1.396 2.236) 2.769 2.236 ( -1.345 -2.504 -5.062) 5.805 2.236 ( -1.345 -2.504 5.062) 5.805 2.307 ( 0.505 1.192 -0.331) 1.336 2.307 ( 0.505 1.192 0.331) 1.336 2.399 ( 0.183 0.405 -1.698) 1.755 2.399 ( 0.183 0.405 1.698) 1.755 2.609 ( 0.211 -0.470 -0.749) 0.909 2.609 ( 0.211 -0.470 0.749) 0.909 2.782 ( -0.957 -2.094 -2.159) 3.156 2.782 ( -0.957 -2.094 2.159) 3.156 3.047 ( -0.324 -2.512 -5.780) 6.311 3.047 ( -0.324 -2.512 5.780) 6.311 3.117 ( 0.771 3.383 -5.414) 6.430 3.117 ( 0.771 3.383 5.414) 6.430 3.167 ( 2.633 2.067 -2.717) 4.312 3.167 ( 2.633 2.067 2.717) 4.312 3.236 ( -2.786 0.466 -0.806) 2.937 3.236 ( -2.786 0.466 0.806) 2.937 3.433 ( -0.154 -0.201 -0.343) 0.427 3.433 ( -0.154 -0.201 0.343) 0.427 3.520 ( 1.500 -0.708 -0.474) 1.725 3.520 ( 1.500 -0.708 0.474) 1.725 3.608 ( -0.939 0.141 -0.867) 1.286 3.608 ( -0.939 0.141 0.867) 1.286 3.658 ( 0.184 0.219 -1.031) 1.070 3.658 ( 0.184 0.219 1.031) 1.070 3.679 ( -0.060 0.035 -0.125) 0.143 3.679 ( -0.060 0.035 0.125) 0.143 3.802 ( -0.451 -0.404 -0.386) 0.718 3.802 ( -0.451 -0.404 0.386) 0.718 4.113 ( 0.269 -0.134 -0.038) 0.303 4.113 ( 0.269 -0.134 0.038) 0.303 4.344 ( -0.009 0.020 -0.023) 0.032 4.344 ( -0.009 0.020 0.023) 0.032 5.082 ( 0.009 -0.007 -0.031) 0.034 5.082 ( 0.009 -0.007 0.031) 0.034 5.154 ( -0.045 -0.076 -0.443) 0.452 5.154 ( -0.045 -0.076 0.443) 0.452 5.577 ( 0.623 0.168 -0.979) 1.173 5.577 ( 0.623 0.168 0.979) 1.173 5.592 ( -0.769 -0.205 -0.539) 0.961 5.592 ( -0.769 -0.205 0.539) 0.961 5.634 ( 0.166 -0.136 -1.721) 1.734 5.634 ( 0.166 -0.136 1.721) 1.734 ======================= Grid point 147 (48/52) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -0.000 4.702 -8.465) 9.683 0.854 ( -0.000 4.702 8.465) 9.683 0.863 ( -0.000 5.839 -6.401) 8.664 0.863 ( -0.000 5.839 6.401) 8.664 1.071 ( -0.000 1.528 -1.818) 2.375 1.071 ( -0.000 1.528 1.818) 2.375 1.138 ( -0.000 1.552 -2.494) 2.937 1.138 ( -0.000 1.552 2.494) 2.937 1.272 ( -0.000 0.015 -2.911) 2.911 1.272 ( -0.000 0.015 2.911) 2.911 1.297 ( 0.000 -1.270 -2.577) 2.873 1.297 ( 0.000 -1.270 2.577) 2.873 1.436 ( 0.000 -1.655 -5.143) 5.403 1.436 ( 0.000 -1.655 5.143) 5.403 1.480 ( 0.000 -4.720 -3.233) 5.721 1.480 ( 0.000 -4.720 3.233) 5.721 1.645 ( 0.000 -3.874 -2.386) 4.549 1.645 ( 0.000 -3.874 2.386) 4.549 1.720 ( 0.000 -4.159 -2.121) 4.669 1.720 ( 0.000 -4.159 2.121) 4.669 1.817 ( 0.000 -0.751 -0.779) 1.082 1.817 ( 0.000 -0.751 0.779) 1.082 1.905 ( -0.000 5.608 -3.333) 6.524 1.905 ( -0.000 5.608 3.333) 6.524 2.061 ( -0.000 4.809 -2.779) 5.554 2.061 ( -0.000 4.809 2.779) 5.554 2.105 ( -0.000 4.337 -4.465) 6.224 2.105 ( -0.000 4.337 4.465) 6.224 2.299 ( 0.000 -3.077 -7.791) 8.377 2.299 ( 0.000 -3.077 7.791) 8.377 2.310 ( 0.000 -0.939 -0.822) 1.248 2.310 ( 0.000 -0.939 0.822) 1.248 2.388 ( -0.000 0.989 -1.162) 1.526 2.388 ( -0.000 0.989 1.162) 1.526 2.607 ( -0.000 0.404 -0.815) 0.910 2.607 ( -0.000 0.404 0.815) 0.910 2.824 ( 0.000 -2.249 -2.102) 3.078 2.824 ( 0.000 -2.249 2.102) 3.078 3.060 ( -0.000 2.109 -6.854) 7.171 3.060 ( -0.000 2.109 6.854) 7.171 3.107 ( 0.000 -3.037 -4.542) 5.463 3.107 ( 0.000 -3.037 4.542) 5.463 3.119 ( -0.000 3.178 -3.154) 4.478 3.119 ( -0.000 3.178 3.154) 4.478 3.246 ( 0.000 -2.100 -1.527) 2.596 3.246 ( 0.000 -2.100 1.527) 2.596 3.428 ( -0.000 0.693 -1.660) 1.799 3.428 ( -0.000 0.693 1.660) 1.799 3.569 ( 0.000 -2.951 -3.903) 4.893 3.569 ( 0.000 -2.951 3.903) 4.893 3.591 ( -0.000 1.052 -0.343) 1.106 3.591 ( -0.000 1.052 0.343) 1.106 3.664 ( 0.000 -0.790 -0.629) 1.010 3.664 ( 0.000 -0.790 0.629) 1.010 3.669 ( -0.000 0.631 -1.064) 1.237 3.669 ( -0.000 0.631 1.064) 1.237 3.804 ( -0.000 0.153 -1.219) 1.228 3.804 ( -0.000 0.153 1.219) 1.228 4.118 ( 0.000 -0.255 -0.103) 0.275 4.118 ( 0.000 -0.255 0.103) 0.275 4.349 ( 0.000 -0.483 -0.088) 0.491 4.349 ( 0.000 -0.483 0.088) 0.491 5.084 ( 0.000 -0.192 -0.657) 0.684 5.084 ( 0.000 -0.192 0.657) 0.684 5.158 ( 0.000 -0.377 -0.493) 0.620 5.158 ( 0.000 -0.377 0.493) 0.620 5.577 ( 0.000 -0.060 -1.534) 1.535 5.577 ( 0.000 -0.060 1.534) 1.535 5.597 ( 0.000 -0.474 -0.578) 0.747 5.597 ( 0.000 -0.474 0.578) 0.747 5.647 ( 0.000 -0.998 -2.267) 2.477 5.647 ( 0.000 -0.998 2.267) 2.477 ======================= Grid point 153 (49/52) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 3.703 0.000 -2.162) 4.288 0.743 ( 3.703 0.000 2.162) 4.288 0.882 ( 1.773 0.000 -6.384) 6.626 0.882 ( 1.773 0.000 6.384) 6.626 1.021 ( 0.427 0.000 -1.700) 1.753 1.021 ( 0.427 0.000 1.700) 1.753 1.135 ( -1.374 -0.000 -5.491) 5.661 1.135 ( -1.374 -0.000 5.491) 5.661 1.159 ( -0.480 -0.000 -4.000) 4.029 1.159 ( -0.480 -0.000 4.000) 4.029 1.340 ( -1.358 -0.000 -0.964) 1.666 1.340 ( -1.358 -0.000 0.964) 1.666 1.512 ( 1.417 0.000 -1.324) 1.939 1.512 ( 1.417 0.000 1.324) 1.939 1.618 ( -2.721 -0.000 -1.253) 2.996 1.618 ( -2.721 -0.000 1.253) 2.996 1.673 ( -1.540 -0.000 -2.592) 3.015 1.673 ( -1.540 -0.000 2.592) 3.015 1.692 ( 2.034 0.000 -4.463) 4.905 1.692 ( 2.034 0.000 4.463) 4.905 1.801 ( -0.506 -0.000 -2.819) 2.864 1.801 ( -0.506 -0.000 2.819) 2.864 1.832 ( -2.169 -0.000 -0.818) 2.318 1.832 ( -2.169 -0.000 0.818) 2.318 1.964 ( 1.872 0.000 -5.543) 5.850 1.964 ( 1.872 0.000 5.543) 5.850 2.135 ( 5.854 0.000 -0.529) 5.878 2.135 ( 5.854 0.000 0.529) 5.878 2.263 ( -3.184 -0.000 -2.572) 4.093 2.263 ( -3.184 -0.000 2.572) 4.093 2.332 ( 0.645 0.000 -1.437) 1.575 2.332 ( 0.645 0.000 1.437) 1.575 2.402 ( 0.290 0.000 -6.222) 6.229 2.402 ( 0.290 0.000 6.222) 6.229 2.546 ( -1.851 -0.000 -0.324) 1.879 2.546 ( -1.851 -0.000 0.324) 1.879 2.725 ( -5.284 -0.000 -1.703) 5.552 2.725 ( -5.284 -0.000 1.703) 5.552 3.011 ( -0.394 -0.000 -7.385) 7.395 3.011 ( -0.394 -0.000 7.385) 7.395 3.199 ( 6.686 0.000 -3.751) 7.666 3.199 ( 6.686 0.000 3.751) 7.666 3.264 ( 1.339 0.000 -0.625) 1.478 3.264 ( 1.339 0.000 0.625) 1.478 3.312 ( 1.430 0.000 -2.511) 2.890 3.312 ( 1.430 0.000 2.511) 2.890 3.388 ( -0.988 -0.000 -0.478) 1.098 3.388 ( -0.988 -0.000 0.478) 1.098 3.556 ( 0.260 0.000 -0.280) 0.382 3.556 ( 0.260 0.000 0.280) 0.382 3.578 ( -0.025 -0.000 -1.114) 1.114 3.578 ( -0.025 -0.000 1.114) 1.114 3.678 ( 0.126 0.000 -1.535) 1.540 3.678 ( 0.126 0.000 1.535) 1.540 3.727 ( -1.052 -0.000 -5.033) 5.142 3.727 ( -1.052 -0.000 5.033) 5.142 3.772 ( -1.559 -0.000 -0.690) 1.705 3.772 ( -1.559 -0.000 0.690) 1.705 4.113 ( -0.088 -0.000 -0.136) 0.162 4.113 ( -0.088 -0.000 0.136) 0.162 4.368 ( 0.166 0.000 -0.082) 0.185 4.368 ( 0.166 0.000 0.082) 0.185 5.091 ( 0.027 0.000 -0.775) 0.776 5.091 ( 0.027 0.000 0.775) 0.776 5.165 ( -0.211 -0.000 -2.135) 2.146 5.165 ( -0.211 -0.000 2.135) 2.146 5.574 ( -0.139 -0.000 -1.203) 1.211 5.574 ( -0.139 -0.000 1.203) 1.211 5.617 ( -0.132 -0.000 -0.127) 0.183 5.617 ( -0.132 -0.000 0.127) 0.183 5.663 ( -0.537 -0.000 -1.629) 1.715 5.663 ( -0.537 -0.000 1.629) 1.715 ======================= Grid point 155 (50/52) ======================= q-point: ( 0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 3.367 -3.656 -2.643) 5.629 0.809 ( 3.367 -3.656 2.643) 5.629 0.895 ( -0.591 -1.464 -7.568) 7.731 0.895 ( -0.591 -1.464 7.568) 7.731 1.043 ( 0.473 -1.780 -0.841) 2.025 1.043 ( 0.473 -1.780 0.841) 2.025 1.128 ( -1.318 -0.670 -4.166) 4.420 1.128 ( -1.318 -0.670 4.166) 4.420 1.172 ( 1.053 -0.432 -3.351) 3.539 1.172 ( 1.053 -0.432 3.351) 3.539 1.340 ( -2.263 -1.107 -1.807) 3.101 1.340 ( -2.263 -1.107 1.807) 3.101 1.504 ( 3.639 1.975 -1.055) 4.273 1.504 ( 3.639 1.975 1.055) 4.273 1.574 ( -1.959 3.523 -2.313) 4.647 1.574 ( -1.959 3.523 2.313) 4.647 1.586 ( -1.111 4.510 -2.344) 5.203 1.586 ( -1.111 4.510 2.344) 5.203 1.698 ( -1.540 0.917 -1.621) 2.417 1.698 ( -1.540 0.917 1.621) 2.417 1.844 ( 0.868 -3.792 -2.973) 4.896 1.844 ( 0.868 -3.792 2.973) 4.896 1.909 ( -1.064 -6.899 -0.652) 7.011 1.909 ( -1.064 -6.899 0.652) 7.011 1.958 ( 1.788 0.904 -3.215) 3.788 1.958 ( 1.788 0.904 3.215) 3.788 2.165 ( 3.510 1.568 -1.438) 4.104 2.165 ( 3.510 1.568 1.438) 4.104 2.225 ( -3.076 0.739 -0.683) 3.237 2.225 ( -3.076 0.739 0.683) 3.237 2.336 ( 0.182 0.020 -1.659) 1.669 2.336 ( 0.182 0.020 1.659) 1.669 2.407 ( 0.269 -0.366 -5.230) 5.250 2.407 ( 0.269 -0.366 5.230) 5.250 2.552 ( -0.569 -1.433 -1.469) 2.129 2.552 ( -0.569 -1.433 1.469) 2.129 2.708 ( -2.901 -1.281 -2.292) 3.912 2.708 ( -2.901 -1.281 2.292) 3.912 3.006 ( -0.315 0.225 -7.511) 7.521 3.006 ( -0.315 0.225 7.511) 7.521 3.223 ( 4.725 1.549 -3.850) 6.288 3.223 ( 4.725 1.549 3.850) 6.288 3.261 ( -0.032 0.976 -1.288) 1.617 3.261 ( -0.032 0.976 1.288) 1.617 3.297 ( 0.239 2.442 -3.061) 3.923 3.297 ( 0.239 2.442 3.061) 3.923 3.396 ( -0.572 -1.432 -1.458) 2.122 3.396 ( -0.572 -1.432 1.458) 2.122 3.566 ( 0.941 -0.051 -1.377) 1.668 3.566 ( 0.941 -0.051 1.377) 1.668 3.580 ( -0.763 -0.228 -0.778) 1.113 3.580 ( -0.763 -0.228 0.778) 1.113 3.663 ( 0.110 0.876 -2.591) 2.738 3.663 ( 0.110 0.876 2.591) 2.738 3.705 ( -0.104 1.327 -1.217) 1.804 3.705 ( -0.104 1.327 1.217) 1.804 3.774 ( -1.432 -0.989 -1.757) 2.473 3.774 ( -1.432 -0.989 1.757) 2.473 4.112 ( 0.093 0.046 -0.174) 0.203 4.112 ( 0.093 0.046 0.174) 0.203 4.363 ( 0.065 0.577 -0.130) 0.595 4.363 ( 0.065 0.577 0.130) 0.595 5.089 ( 0.010 0.234 -0.749) 0.785 5.089 ( 0.010 0.234 0.749) 0.785 5.161 ( -0.115 0.256 -1.959) 1.979 5.161 ( -0.115 0.256 1.959) 1.979 5.574 ( 0.098 -0.127 -1.081) 1.093 5.574 ( 0.098 -0.127 1.081) 1.093 5.609 ( -0.322 0.642 -1.028) 1.254 5.609 ( -0.322 0.642 1.028) 1.254 5.653 ( -0.119 0.656 -2.036) 2.142 5.653 ( -0.119 0.656 2.036) 2.142 ======================= Grid point 157 (51/52) ======================= q-point: ( 0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 -3.905 -3.480) 5.231 0.904 ( 0.000 -3.905 3.480) 5.231 0.944 ( 0.000 -3.238 -6.310) 7.092 0.944 ( 0.000 -3.238 6.310) 7.092 1.083 ( 0.000 -1.399 -1.329) 1.930 1.083 ( 0.000 -1.399 1.329) 1.930 1.145 ( 0.000 -1.772 -1.129) 2.101 1.145 ( 0.000 -1.772 1.129) 2.101 1.186 ( 0.000 -1.386 -5.030) 5.218 1.186 ( 0.000 -1.386 5.030) 5.218 1.312 ( -0.000 4.358 -4.046) 5.947 1.312 ( -0.000 4.358 4.046) 5.947 1.485 ( -0.000 4.136 -3.615) 5.493 1.485 ( -0.000 4.136 3.615) 5.493 1.489 ( -0.000 1.376 -4.666) 4.865 1.489 ( -0.000 1.376 4.666) 4.865 1.525 ( -0.000 0.223 -2.031) 2.044 1.525 ( -0.000 0.223 2.031) 2.044 1.663 ( -0.000 1.328 -1.182) 1.778 1.663 ( -0.000 1.328 1.182) 1.778 1.860 ( -0.000 2.046 -3.358) 3.932 1.860 ( -0.000 2.046 3.358) 3.932 2.028 ( 0.000 -6.389 -4.551) 7.844 2.028 ( 0.000 -6.389 4.551) 7.844 2.037 ( 0.000 -4.991 -3.105) 5.878 2.037 ( 0.000 -4.991 3.105) 5.878 2.109 ( -0.000 3.048 -5.109) 5.949 2.109 ( -0.000 3.048 5.109) 5.949 2.218 ( 0.000 -0.060 -3.692) 3.692 2.218 ( 0.000 -0.060 3.692) 3.692 2.331 ( -0.000 0.642 -1.480) 1.614 2.331 ( -0.000 0.642 1.480) 1.614 2.410 ( -0.000 0.364 -3.731) 3.748 2.410 ( -0.000 0.364 3.731) 3.748 2.584 ( 0.000 -1.821 -1.999) 2.704 2.584 ( 0.000 -1.821 1.999) 2.704 2.732 ( 0.000 -2.223 -2.608) 3.427 2.732 ( 0.000 -2.223 2.608) 3.427 3.008 ( 0.000 -0.868 -7.417) 7.468 3.008 ( 0.000 -0.868 7.417) 7.468 3.200 ( -0.000 3.686 -2.908) 4.695 3.200 ( -0.000 3.686 2.908) 4.695 3.232 ( -0.000 1.058 -0.950) 1.422 3.232 ( -0.000 1.058 0.950) 1.422 3.237 ( -0.000 2.981 -2.138) 3.669 3.237 ( -0.000 2.981 2.138) 3.669 3.421 ( 0.000 -1.025 -0.822) 1.314 3.421 ( 0.000 -1.025 0.822) 1.314 3.540 ( -0.000 1.927 -2.842) 3.433 3.540 ( -0.000 1.927 2.842) 3.433 3.595 ( 0.000 -1.074 -0.967) 1.445 3.595 ( 0.000 -1.074 0.967) 1.445 3.668 ( 0.000 -0.884 -1.165) 1.463 3.668 ( 0.000 -0.884 1.165) 1.463 3.676 ( -0.000 1.426 -1.125) 1.816 3.676 ( -0.000 1.426 1.125) 1.816 3.787 ( 0.000 -0.865 -1.353) 1.606 3.787 ( 0.000 -0.865 1.353) 1.606 4.112 ( 0.000 -0.009 -0.143) 0.144 4.112 ( 0.000 -0.009 0.143) 0.144 4.350 ( -0.000 0.591 -0.131) 0.606 4.350 ( -0.000 0.591 0.131) 0.606 5.084 ( -0.000 0.202 -0.562) 0.597 5.084 ( -0.000 0.202 0.562) 0.597 5.155 ( -0.000 0.212 -1.355) 1.371 5.155 ( -0.000 0.212 1.355) 1.371 5.580 ( 0.000 -0.352 -0.979) 1.040 5.580 ( 0.000 -0.352 0.979) 1.040 5.592 ( -0.000 0.795 -1.651) 1.832 5.592 ( -0.000 0.795 1.651) 1.832 5.640 ( -0.000 0.570 -1.955) 2.036 5.640 ( -0.000 0.570 1.955) 2.036 ======================= Grid point 171 (52/52) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.000 0.000 -3.927) 3.927 0.787 ( -0.000 -0.000 3.927) 3.927 0.879 ( 0.000 0.000 -10.324) 10.324 0.879 ( 0.000 0.000 10.324) 10.324 1.025 ( 0.000 0.000 -0.229) 0.229 1.025 ( -0.000 -0.000 0.229) 0.229 1.116 ( 0.000 0.000 -7.636) 7.636 1.116 ( 0.000 0.000 7.636) 7.636 1.176 ( 0.000 0.000 -2.323) 2.323 1.176 ( -0.000 -0.000 2.323) 2.323 1.312 ( 0.000 0.000 -0.874) 0.874 1.312 ( 0.000 0.000 0.874) 0.874 1.535 ( 0.000 0.000 -1.489) 1.489 1.535 ( -0.000 -0.000 1.489) 1.489 1.599 ( -0.000 -0.000 -0.414) 0.414 1.599 ( 0.000 0.000 0.414) 0.414 1.656 ( 0.000 0.000 -2.295) 2.295 1.656 ( 0.000 0.000 2.295) 2.295 1.708 ( 0.000 0.000 -4.873) 4.873 1.708 ( 0.000 0.000 4.873) 4.873 1.800 ( 0.000 0.000 -3.000) 3.000 1.800 ( 0.000 0.000 3.000) 3.000 1.811 ( 0.000 0.000 -0.231) 0.231 1.811 ( 0.000 0.000 0.231) 0.231 1.980 ( 0.000 0.000 -5.473) 5.473 1.980 ( 0.000 0.000 5.473) 5.473 2.202 ( -0.000 -0.000 -1.012) 1.012 2.202 ( 0.000 0.000 1.012) 1.012 2.216 ( -0.000 -0.000 -3.051) 3.051 2.216 ( 0.000 0.000 3.051) 3.051 2.337 ( 0.000 0.000 -1.714) 1.714 2.337 ( 0.000 0.000 1.714) 1.714 2.402 ( 0.000 0.000 -5.470) 5.470 2.402 ( 0.000 0.000 5.470) 5.470 2.533 ( 0.000 0.000 -0.100) 0.100 2.533 ( 0.000 0.000 0.100) 0.100 2.684 ( 0.000 0.000 -2.524) 2.524 2.684 ( 0.000 0.000 2.524) 2.524 3.009 ( 0.000 0.000 -7.573) 7.573 3.009 ( 0.000 0.000 7.573) 7.573 3.257 ( 0.000 0.000 -6.015) 6.015 3.257 ( 0.000 0.000 6.015) 6.015 3.270 ( 0.000 0.000 -0.441) 0.441 3.270 ( 0.000 0.000 0.441) 0.441 3.328 ( 0.000 0.000 -4.228) 4.228 3.328 ( -0.000 -0.000 4.228) 4.228 3.373 ( 0.000 0.000 -1.421) 1.421 3.373 ( 0.000 0.000 1.421) 1.421 3.565 ( 0.000 0.000 -2.145) 2.145 3.565 ( -0.000 -0.000 2.145) 2.145 3.574 ( 0.000 0.000 -2.941) 2.941 3.574 ( -0.000 -0.000 2.941) 2.941 3.683 ( 0.000 0.000 -4.846) 4.846 3.683 ( 0.000 0.000 4.846) 4.846 3.718 ( 0.000 0.000 -0.613) 0.613 3.718 ( -0.000 -0.000 0.613) 0.613 3.752 ( 0.000 0.000 -0.580) 0.580 3.752 ( -0.000 -0.000 0.580) 0.580 4.113 ( 0.000 0.000 -0.212) 0.212 4.113 ( 0.000 0.000 0.212) 0.212 4.369 ( 0.000 0.000 -0.070) 0.070 4.369 ( 0.000 0.000 0.070) 0.070 5.091 ( 0.000 0.000 -0.676) 0.676 5.091 ( 0.000 0.000 0.676) 0.676 5.163 ( 0.000 0.000 -2.278) 2.278 5.163 ( 0.000 0.000 2.278) 2.278 5.573 ( 0.000 0.000 -1.221) 1.221 5.573 ( -0.000 -0.000 1.221) 1.221 5.615 ( 0.000 0.000 -0.836) 0.836 5.615 ( -0.000 -0.000 0.836) 0.836 5.660 ( 0.000 0.000 -2.295) 2.295 5.660 ( 0.000 0.000 2.295) 2.295 =================== 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 3/15552 10.0 41.877 43.299 41.932 0.000 0.000 0.000 3/15552 20.0 8.719 11.476 10.217 0.000 0.000 0.000 3/15552 30.0 4.236 5.735 5.097 0.000 0.000 0.000 3/15552 40.0 2.715 3.694 3.293 0.000 0.000 0.000 3/15552 50.0 1.992 2.709 2.423 0.000 0.000 0.000 3/15552 60.0 1.577 2.142 1.921 0.000 0.000 0.000 3/15552 70.0 1.309 1.775 1.596 0.000 0.000 0.000 3/15552 80.0 1.122 1.519 1.368 0.000 0.000 0.000 3/15552 90.0 0.983 1.329 1.199 0.000 0.000 0.000 3/15552 100.0 0.876 1.183 1.069 0.000 0.000 0.000 3/15552 110.0 0.791 1.067 0.965 0.000 0.000 0.000 3/15552 120.0 0.721 0.972 0.880 0.000 0.000 0.000 3/15552 130.0 0.663 0.893 0.809 0.000 0.000 0.000 3/15552 140.0 0.613 0.826 0.749 0.000 0.000 0.000 3/15552 150.0 0.571 0.769 0.697 0.000 0.000 0.000 3/15552 160.0 0.534 0.719 0.653 0.000 0.000 0.000 3/15552 170.0 0.502 0.675 0.613 0.000 0.000 0.000 3/15552 180.0 0.474 0.637 0.579 0.000 0.000 0.000 3/15552 190.0 0.448 0.603 0.548 0.000 0.000 0.000 3/15552 200.0 0.426 0.572 0.520 0.000 0.000 0.000 3/15552 210.0 0.405 0.544 0.495 0.000 0.000 0.000 3/15552 220.0 0.387 0.519 0.472 0.000 0.000 0.000 3/15552 230.0 0.370 0.496 0.452 0.000 0.000 0.000 3/15552 240.0 0.354 0.475 0.433 0.000 0.000 0.000 3/15552 250.0 0.340 0.456 0.415 0.000 0.000 0.000 3/15552 260.0 0.327 0.438 0.399 0.000 0.000 0.000 3/15552 270.0 0.314 0.422 0.384 0.000 0.000 0.000 3/15552 280.0 0.303 0.407 0.371 0.000 0.000 0.000 3/15552 290.0 0.293 0.393 0.358 0.000 0.000 0.000 3/15552 300.0 0.283 0.380 0.346 0.000 0.000 0.000 3/15552 310.0 0.274 0.367 0.335 0.000 0.000 0.000 3/15552 320.0 0.265 0.356 0.324 0.000 0.000 0.000 3/15552 330.0 0.257 0.345 0.315 0.000 0.000 0.000 3/15552 340.0 0.250 0.335 0.305 0.000 0.000 0.000 3/15552 350.0 0.242 0.325 0.297 0.000 0.000 0.000 3/15552 360.0 0.236 0.316 0.288 0.000 0.000 0.000 3/15552 370.0 0.229 0.308 0.281 0.000 0.000 0.000 3/15552 380.0 0.223 0.299 0.273 0.000 0.000 0.000 3/15552 390.0 0.218 0.292 0.266 0.000 0.000 0.000 3/15552 400.0 0.212 0.284 0.260 0.000 0.000 0.000 3/15552 410.0 0.207 0.277 0.253 0.000 0.000 0.000 3/15552 420.0 0.202 0.271 0.247 0.000 0.000 0.000 3/15552 430.0 0.197 0.265 0.242 0.000 0.000 0.000 3/15552 440.0 0.193 0.259 0.236 0.000 0.000 0.000 3/15552 450.0 0.189 0.253 0.231 0.000 0.000 0.000 3/15552 460.0 0.185 0.247 0.226 0.000 0.000 0.000 3/15552 470.0 0.181 0.242 0.221 0.000 0.000 0.000 3/15552 480.0 0.177 0.237 0.216 0.000 0.000 0.000 3/15552 490.0 0.173 0.232 0.212 0.000 0.000 0.000 3/15552 500.0 0.170 0.228 0.208 0.000 0.000 0.000 3/15552 510.0 0.166 0.223 0.204 0.000 0.000 0.000 3/15552 520.0 0.163 0.219 0.200 0.000 0.000 0.000 3/15552 530.0 0.160 0.215 0.196 0.000 0.000 0.000 3/15552 540.0 0.157 0.211 0.193 0.000 0.000 0.000 3/15552 550.0 0.154 0.207 0.189 0.000 0.000 0.000 3/15552 560.0 0.152 0.203 0.186 0.000 0.000 0.000 3/15552 570.0 0.149 0.200 0.182 0.000 0.000 0.000 3/15552 580.0 0.146 0.196 0.179 0.000 0.000 0.000 3/15552 590.0 0.144 0.193 0.176 0.000 0.000 0.000 3/15552 600.0 0.142 0.190 0.173 0.000 0.000 0.000 3/15552 610.0 0.139 0.187 0.171 0.000 0.000 0.000 3/15552 620.0 0.137 0.184 0.168 0.000 0.000 0.000 3/15552 630.0 0.135 0.181 0.165 0.000 0.000 0.000 3/15552 640.0 0.133 0.178 0.163 0.000 0.000 0.000 3/15552 650.0 0.131 0.175 0.160 0.000 0.000 0.000 3/15552 660.0 0.129 0.172 0.158 0.000 0.000 0.000 3/15552 670.0 0.127 0.170 0.155 0.000 0.000 0.000 3/15552 680.0 0.125 0.167 0.153 0.000 0.000 0.000 3/15552 690.0 0.123 0.165 0.151 0.000 0.000 0.000 3/15552 700.0 0.121 0.163 0.149 0.000 0.000 0.000 3/15552 710.0 0.120 0.160 0.147 0.000 0.000 0.000 3/15552 720.0 0.118 0.158 0.145 0.000 0.000 0.000 3/15552 730.0 0.116 0.156 0.143 0.000 0.000 0.000 3/15552 740.0 0.115 0.154 0.141 0.000 0.000 0.000 3/15552 750.0 0.113 0.152 0.139 0.000 0.000 0.000 3/15552 760.0 0.112 0.150 0.137 0.000 0.000 0.000 3/15552 770.0 0.110 0.148 0.135 0.000 0.000 0.000 3/15552 780.0 0.109 0.146 0.133 0.000 0.000 0.000 3/15552 790.0 0.108 0.144 0.132 0.000 0.000 0.000 3/15552 800.0 0.106 0.142 0.130 0.000 0.000 0.000 3/15552 810.0 0.105 0.141 0.129 0.000 0.000 0.000 3/15552 820.0 0.104 0.139 0.127 0.000 0.000 0.000 3/15552 830.0 0.102 0.137 0.125 0.000 0.000 0.000 3/15552 840.0 0.101 0.136 0.124 0.000 0.000 0.000 3/15552 850.0 0.100 0.134 0.123 0.000 0.000 0.000 3/15552 860.0 0.099 0.132 0.121 0.000 0.000 0.000 3/15552 870.0 0.098 0.131 0.120 0.000 0.000 0.000 3/15552 880.0 0.097 0.129 0.118 0.000 0.000 0.000 3/15552 890.0 0.096 0.128 0.117 0.000 0.000 0.000 3/15552 900.0 0.094 0.127 0.116 0.000 0.000 0.000 3/15552 910.0 0.093 0.125 0.115 0.000 0.000 0.000 3/15552 920.0 0.092 0.124 0.113 0.000 0.000 0.000 3/15552 930.0 0.091 0.122 0.112 0.000 0.000 0.000 3/15552 940.0 0.090 0.121 0.111 0.000 0.000 0.000 3/15552 950.0 0.090 0.120 0.110 0.000 0.000 0.000 3/15552 960.0 0.089 0.119 0.109 0.000 0.000 0.000 3/15552 970.0 0.088 0.117 0.107 0.000 0.000 0.000 3/15552 980.0 0.087 0.116 0.106 0.000 0.000 0.000 3/15552 990.0 0.086 0.115 0.105 0.000 0.000 0.000 3/15552 1000.0 0.085 0.114 0.104 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:27:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|