----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:20:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.810305172534667 0.000000000000000 0.000000000000000 b 0.000000000000000 13.844352429999997 0.000000000000000 c -2.029434110218711 0.000000000000000 16.743191972357977 Atomic positions (fractional): *1 Rb 0.73445265563336 0.45792088874274 0.91341839121636 85.468 2 Rb 0.26554734436664 0.54207911125726 0.08658160878364 85.468 3 Rb 0.73445265563336 0.04207911125726 0.41341839121636 85.468 *4 Rb 0.70253863167777 0.11756007332210 0.73037073408599 85.468 5 Rb 0.26554734436664 0.95792088874274 0.58658160878364 85.468 6 Rb 0.29746136832222 0.61756007332210 0.76962926591401 85.468 7 Rb 0.70253863167777 0.38243992667790 0.23037073408599 85.468 8 Rb 0.29746136832222 0.88243992667790 0.26962926591401 85.468 *9 Ba 0.74968771197894 0.12423868244731 0.02979982246493 137.327 10 Ba 0.74968771197894 0.37576131755269 0.52979982246492 137.327 11 Ba 0.25031228802106 0.62423868244731 0.47020017753507 137.327 12 Ba 0.25031228802106 0.87576131755269 0.97020017753508 137.327 *13 Nb 0.85713852558854 0.67167528918429 0.19674169146835 92.906 14 Nb 0.85713852558854 0.82832471081571 0.69674169146835 92.906 *15 Nb 0.27931076536370 0.28119415097877 0.60582771999676 92.906 16 Nb 0.14286147441146 0.32832471081571 0.80325830853165 92.906 17 Nb 0.72068923463630 0.78119415097877 0.89417228000324 92.906 18 Nb 0.27931076536370 0.21880584902123 0.10582771999676 92.906 19 Nb 0.14286147441146 0.17167528918429 0.30325830853165 92.906 20 Nb 0.72068923463630 0.71880584902123 0.39417228000324 92.906 *21 Se 0.85253518905653 0.83950758205097 0.29961138905007 78.960 *22 Se 0.83564909588748 0.87767238416868 0.02540354188968 78.960 *23 Se 0.04519613089225 0.71931020401144 0.61305978441346 78.960 24 Se 0.16435090411252 0.12232761583132 0.97459645811032 78.960 *25 Se 0.50713859385448 0.81046594194364 0.45058516347168 78.960 *26 Se 0.44808141304104 0.17675981359469 0.25193448090820 78.960 *27 Se 0.79182272989891 0.55201720219484 0.09904220129339 78.960 *28 Se 0.40521017013395 0.45542772182485 0.60563364306909 78.960 29 Se 0.95480386910775 0.21931020401144 0.88694021558654 78.960 30 Se 0.04519613089225 0.78068979598856 0.11305978441346 78.960 *31 Se 0.62170710125609 0.70219056503967 0.65116995924614 78.960 *32 Se 0.08030957441624 0.42807329273328 0.67118497730320 78.960 *33 Se 0.00509715744320 0.18436428645535 0.56494379103779 78.960 34 Se 0.59478982986605 0.54457227817515 0.39436635693091 78.960 35 Se 0.59478982986605 0.95542772182485 0.89436635693091 78.960 36 Se 0.37829289874391 0.29780943496033 0.34883004075386 78.960 37 Se 0.16435090411252 0.37767238416868 0.47459645811032 78.960 *38 Se 0.83553934882131 0.36548334579927 0.73129198340535 78.960 39 Se 0.14746481094347 0.33950758205097 0.20038861094993 78.960 40 Se 0.79182272989891 0.94798279780516 0.59904220129339 78.960 41 Se 0.14746481094347 0.16049241794902 0.70038861094993 78.960 42 Se 0.62170710125609 0.79780943496033 0.15116995924614 78.960 43 Se 0.50713859385448 0.68953405805636 0.95058516347168 78.960 44 Se 0.16446065117869 0.86548334579927 0.76870801659465 78.960 45 Se 0.83553934882131 0.13451665420073 0.23129198340536 78.960 46 Se 0.91969042558376 0.57192670726672 0.32881502269680 78.960 47 Se 0.20817727010109 0.05201720219484 0.40095779870661 78.960 48 Se 0.16446065117869 0.63451665420073 0.26870801659464 78.960 49 Se 0.85253518905653 0.66049241794903 0.79961138905007 78.960 50 Se 0.40521017013395 0.04457227817515 0.10563364306909 78.960 51 Se 0.55191858695896 0.67675981359469 0.24806551909180 78.960 52 Se 0.55191858695896 0.82324018640531 0.74806551909180 78.960 53 Se 0.08030957441624 0.07192670726672 0.17118497730320 78.960 54 Se 0.20817727010109 0.44798279780516 0.90095779870661 78.960 55 Se 0.37829289874391 0.20219056503967 0.84883004075386 78.960 56 Se 0.44808141304104 0.32324018640531 0.75193448090820 78.960 57 Se 0.99490284255680 0.81563571354465 0.43505620896221 78.960 58 Se 0.95480386910775 0.28068979598856 0.38694021558654 78.960 59 Se 0.00509715744320 0.31563571354465 0.06494379103779 78.960 60 Se 0.49286140614552 0.18953405805636 0.54941483652832 78.960 61 Se 0.91969042558376 0.92807329273328 0.82881502269680 78.960 62 Se 0.99490284255680 0.68436428645535 0.93505620896221 78.960 63 Se 0.49286140614552 0.31046594194364 0.04941483652832 78.960 64 Se 0.83564909588748 0.62232761583132 0.52540354188968 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.810305172534667 0.000000000000000 0.000000000000000 b 0.000000000000000 13.844352429999997 0.000000000000000 c -2.029434110218711 0.000000000000000 16.743191972357977 Atomic positions (fractional): *1 Rb 0.73445265563336 0.45792088874274 0.91341839121636 85.468 > 1 2 Rb 0.26554734436664 0.54207911125726 0.08658160878364 85.468 > 2 3 Rb 0.73445265563336 0.04207911125726 0.41341839121636 85.468 > 3 *4 Rb 0.70253863167777 0.11756007332210 0.73037073408599 85.468 > 4 5 Rb 0.26554734436664 0.95792088874274 0.58658160878364 85.468 > 5 6 Rb 0.29746136832222 0.61756007332210 0.76962926591401 85.468 > 6 7 Rb 0.70253863167777 0.38243992667790 0.23037073408599 85.468 > 7 8 Rb 0.29746136832222 0.88243992667790 0.26962926591401 85.468 > 8 *9 Ba 0.74968771197894 0.12423868244731 0.02979982246493 137.327 > 9 10 Ba 0.74968771197894 0.37576131755269 0.52979982246492 137.327 > 10 11 Ba 0.25031228802106 0.62423868244731 0.47020017753507 137.327 > 11 12 Ba 0.25031228802106 0.87576131755269 0.97020017753508 137.327 > 12 *13 Nb 0.85713852558854 0.67167528918429 0.19674169146835 92.906 > 13 14 Nb 0.85713852558854 0.82832471081571 0.69674169146835 92.906 > 14 *15 Nb 0.27931076536370 0.28119415097877 0.60582771999676 92.906 > 15 16 Nb 0.14286147441146 0.32832471081571 0.80325830853165 92.906 > 16 17 Nb 0.72068923463630 0.78119415097877 0.89417228000324 92.906 > 17 18 Nb 0.27931076536370 0.21880584902123 0.10582771999676 92.906 > 18 19 Nb 0.14286147441146 0.17167528918429 0.30325830853165 92.906 > 19 20 Nb 0.72068923463630 0.71880584902123 0.39417228000324 92.906 > 20 *21 Se 0.85253518905653 0.83950758205097 0.29961138905007 78.960 > 21 *22 Se 0.83564909588748 0.87767238416868 0.02540354188968 78.960 > 22 *23 Se 0.04519613089225 0.71931020401144 0.61305978441346 78.960 > 23 24 Se 0.16435090411252 0.12232761583132 0.97459645811032 78.960 > 24 *25 Se 0.50713859385448 0.81046594194364 0.45058516347168 78.960 > 25 *26 Se 0.44808141304104 0.17675981359469 0.25193448090820 78.960 > 26 *27 Se 0.79182272989891 0.55201720219484 0.09904220129339 78.960 > 27 *28 Se 0.40521017013395 0.45542772182485 0.60563364306909 78.960 > 28 29 Se 0.95480386910775 0.21931020401144 0.88694021558654 78.960 > 29 30 Se 0.04519613089225 0.78068979598856 0.11305978441346 78.960 > 30 *31 Se 0.62170710125609 0.70219056503967 0.65116995924614 78.960 > 31 *32 Se 0.08030957441624 0.42807329273328 0.67118497730320 78.960 > 32 *33 Se 0.00509715744320 0.18436428645535 0.56494379103779 78.960 > 33 34 Se 0.59478982986605 0.54457227817515 0.39436635693091 78.960 > 34 35 Se 0.59478982986605 0.95542772182485 0.89436635693091 78.960 > 35 36 Se 0.37829289874391 0.29780943496033 0.34883004075386 78.960 > 36 37 Se 0.16435090411252 0.37767238416868 0.47459645811032 78.960 > 37 *38 Se 0.83553934882131 0.36548334579927 0.73129198340535 78.960 > 38 39 Se 0.14746481094347 0.33950758205097 0.20038861094993 78.960 > 39 40 Se 0.79182272989891 0.94798279780516 0.59904220129339 78.960 > 40 41 Se 0.14746481094347 0.16049241794902 0.70038861094993 78.960 > 41 42 Se 0.62170710125609 0.79780943496033 0.15116995924614 78.960 > 42 43 Se 0.50713859385448 0.68953405805636 0.95058516347168 78.960 > 43 44 Se 0.16446065117869 0.86548334579927 0.76870801659465 78.960 > 44 45 Se 0.83553934882131 0.13451665420073 0.23129198340536 78.960 > 45 46 Se 0.91969042558376 0.57192670726672 0.32881502269680 78.960 > 46 47 Se 0.20817727010109 0.05201720219484 0.40095779870661 78.960 > 47 48 Se 0.16446065117869 0.63451665420073 0.26870801659464 78.960 > 48 49 Se 0.85253518905653 0.66049241794903 0.79961138905007 78.960 > 49 50 Se 0.40521017013395 0.04457227817515 0.10563364306909 78.960 > 50 51 Se 0.55191858695896 0.67675981359469 0.24806551909180 78.960 > 51 52 Se 0.55191858695896 0.82324018640531 0.74806551909180 78.960 > 52 53 Se 0.08030957441624 0.07192670726672 0.17118497730320 78.960 > 53 54 Se 0.20817727010109 0.44798279780516 0.90095779870661 78.960 > 54 55 Se 0.37829289874391 0.20219056503967 0.84883004075386 78.960 > 55 56 Se 0.44808141304104 0.32324018640531 0.75193448090820 78.960 > 56 57 Se 0.99490284255680 0.81563571354465 0.43505620896221 78.960 > 57 58 Se 0.95480386910775 0.28068979598856 0.38694021558654 78.960 > 58 59 Se 0.00509715744320 0.31563571354465 0.06494379103779 78.960 > 59 60 Se 0.49286140614552 0.18953405805636 0.54941483652832 78.960 > 60 61 Se 0.91969042558376 0.92807329273328 0.82881502269680 78.960 > 61 62 Se 0.99490284255680 0.68436428645535 0.93505620896221 78.960 > 62 63 Se 0.49286140614552 0.31046594194364 0.04941483652832 78.960 > 63 64 Se 0.83564909588748 0.62232761583132 0.52540354188968 78.960 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.620610345069334 0.000000000000000 0.000000000000000 b 0.000000000000000 13.844352429999997 0.000000000000000 c -2.029434110218711 0.000000000000000 16.743191972357977 Atomic positions (fractional): *1 Rb 0.36722632781668 0.45792088874274 0.91341839121636 85.468 > 1 2 Rb 0.86722632781668 0.45792088874274 0.91341839121636 85.468 > 1 3 Rb 0.13277367218332 0.54207911125726 0.08658160878364 85.468 > 2 4 Rb 0.63277367218332 0.54207911125726 0.08658160878364 85.468 > 2 5 Rb 0.36722632781668 0.04207911125726 0.41341839121636 85.468 > 3 6 Rb 0.86722632781668 0.04207911125726 0.41341839121636 85.468 > 3 *7 Rb 0.35126931583889 0.11756007332210 0.73037073408599 85.468 > 4 8 Rb 0.85126931583889 0.11756007332210 0.73037073408599 85.468 > 4 9 Rb 0.13277367218332 0.95792088874274 0.58658160878364 85.468 > 5 10 Rb 0.63277367218332 0.95792088874274 0.58658160878364 85.468 > 5 11 Rb 0.14873068416111 0.61756007332210 0.76962926591401 85.468 > 6 12 Rb 0.64873068416111 0.61756007332210 0.76962926591401 85.468 > 6 13 Rb 0.35126931583889 0.38243992667790 0.23037073408599 85.468 > 7 14 Rb 0.85126931583889 0.38243992667790 0.23037073408599 85.468 > 7 15 Rb 0.14873068416111 0.88243992667790 0.26962926591401 85.468 > 8 16 Rb 0.64873068416111 0.88243992667790 0.26962926591401 85.468 > 8 *17 Ba 0.37484385598947 0.12423868244731 0.02979982246493 137.327 > 9 18 Ba 0.87484385598947 0.12423868244731 0.02979982246493 137.327 > 9 19 Ba 0.37484385598947 0.37576131755269 0.52979982246492 137.327 > 10 20 Ba 0.87484385598947 0.37576131755269 0.52979982246492 137.327 > 10 21 Ba 0.12515614401053 0.62423868244731 0.47020017753507 137.327 > 11 22 Ba 0.62515614401053 0.62423868244731 0.47020017753507 137.327 > 11 23 Ba 0.12515614401053 0.87576131755269 0.97020017753508 137.327 > 12 24 Ba 0.62515614401053 0.87576131755269 0.97020017753508 137.327 > 12 *25 Nb 0.42856926279427 0.67167528918429 0.19674169146835 92.906 > 13 26 Nb 0.92856926279427 0.67167528918429 0.19674169146835 92.906 > 13 27 Nb 0.42856926279427 0.82832471081571 0.69674169146835 92.906 > 14 28 Nb 0.92856926279427 0.82832471081571 0.69674169146835 92.906 > 14 *29 Nb 0.13965538268185 0.28119415097877 0.60582771999676 92.906 > 15 30 Nb 0.63965538268185 0.28119415097877 0.60582771999676 92.906 > 15 31 Nb 0.07143073720573 0.32832471081571 0.80325830853165 92.906 > 16 32 Nb 0.57143073720573 0.32832471081571 0.80325830853165 92.906 > 16 33 Nb 0.36034461731815 0.78119415097877 0.89417228000324 92.906 > 17 34 Nb 0.86034461731815 0.78119415097877 0.89417228000324 92.906 > 17 35 Nb 0.13965538268185 0.21880584902123 0.10582771999676 92.906 > 18 36 Nb 0.63965538268185 0.21880584902123 0.10582771999676 92.906 > 18 37 Nb 0.07143073720573 0.17167528918429 0.30325830853165 92.906 > 19 38 Nb 0.57143073720573 0.17167528918429 0.30325830853165 92.906 > 19 39 Nb 0.36034461731815 0.71880584902123 0.39417228000324 92.906 > 20 40 Nb 0.86034461731815 0.71880584902123 0.39417228000324 92.906 > 20 *41 Se 0.42626759452827 0.83950758205097 0.29961138905007 78.960 > 21 42 Se 0.92626759452827 0.83950758205097 0.29961138905007 78.960 > 21 *43 Se 0.41782454794374 0.87767238416868 0.02540354188968 78.960 > 22 44 Se 0.91782454794374 0.87767238416868 0.02540354188968 78.960 > 22 *45 Se 0.02259806544612 0.71931020401144 0.61305978441346 78.960 > 23 46 Se 0.52259806544612 0.71931020401144 0.61305978441346 78.960 > 23 47 Se 0.08217545205626 0.12232761583132 0.97459645811032 78.960 > 24 48 Se 0.58217545205626 0.12232761583132 0.97459645811032 78.960 > 24 *49 Se 0.25356929692724 0.81046594194364 0.45058516347168 78.960 > 25 50 Se 0.75356929692724 0.81046594194364 0.45058516347168 78.960 > 25 *51 Se 0.22404070652052 0.17675981359469 0.25193448090820 78.960 > 26 52 Se 0.72404070652052 0.17675981359469 0.25193448090820 78.960 > 26 *53 Se 0.39591136494946 0.55201720219484 0.09904220129339 78.960 > 27 54 Se 0.89591136494946 0.55201720219484 0.09904220129339 78.960 > 27 *55 Se 0.20260508506697 0.45542772182485 0.60563364306909 78.960 > 28 56 Se 0.70260508506697 0.45542772182485 0.60563364306909 78.960 > 28 57 Se 0.47740193455388 0.21931020401144 0.88694021558654 78.960 > 29 58 Se 0.97740193455388 0.21931020401144 0.88694021558654 78.960 > 29 59 Se 0.02259806544612 0.78068979598856 0.11305978441346 78.960 > 30 60 Se 0.52259806544612 0.78068979598856 0.11305978441346 78.960 > 30 *61 Se 0.31085355062805 0.70219056503967 0.65116995924614 78.960 > 31 62 Se 0.81085355062805 0.70219056503967 0.65116995924614 78.960 > 31 *63 Se 0.04015478720812 0.42807329273328 0.67118497730320 78.960 > 32 64 Se 0.54015478720812 0.42807329273328 0.67118497730320 78.960 > 32 *65 Se 0.00254857872160 0.18436428645535 0.56494379103779 78.960 > 33 66 Se 0.50254857872160 0.18436428645535 0.56494379103779 78.960 > 33 67 Se 0.29739491493303 0.54457227817515 0.39436635693091 78.960 > 34 68 Se 0.79739491493303 0.54457227817515 0.39436635693091 78.960 > 34 69 Se 0.29739491493303 0.95542772182485 0.89436635693091 78.960 > 35 70 Se 0.79739491493303 0.95542772182485 0.89436635693091 78.960 > 35 71 Se 0.18914644937195 0.29780943496033 0.34883004075386 78.960 > 36 72 Se 0.68914644937195 0.29780943496033 0.34883004075386 78.960 > 36 73 Se 0.08217545205626 0.37767238416868 0.47459645811032 78.960 > 37 74 Se 0.58217545205626 0.37767238416868 0.47459645811032 78.960 > 37 *75 Se 0.41776967441065 0.36548334579927 0.73129198340535 78.960 > 38 76 Se 0.91776967441065 0.36548334579927 0.73129198340535 78.960 > 38 77 Se 0.07373240547173 0.33950758205097 0.20038861094993 78.960 > 39 78 Se 0.57373240547173 0.33950758205097 0.20038861094993 78.960 > 39 79 Se 0.39591136494946 0.94798279780516 0.59904220129339 78.960 > 40 80 Se 0.89591136494946 0.94798279780516 0.59904220129339 78.960 > 40 81 Se 0.07373240547173 0.16049241794902 0.70038861094993 78.960 > 41 82 Se 0.57373240547173 0.16049241794902 0.70038861094993 78.960 > 41 83 Se 0.31085355062805 0.79780943496033 0.15116995924614 78.960 > 42 84 Se 0.81085355062805 0.79780943496033 0.15116995924614 78.960 > 42 85 Se 0.25356929692724 0.68953405805636 0.95058516347168 78.960 > 43 86 Se 0.75356929692724 0.68953405805636 0.95058516347168 78.960 > 43 87 Se 0.08223032558935 0.86548334579927 0.76870801659465 78.960 > 44 88 Se 0.58223032558935 0.86548334579927 0.76870801659465 78.960 > 44 89 Se 0.41776967441065 0.13451665420073 0.23129198340536 78.960 > 45 90 Se 0.91776967441065 0.13451665420073 0.23129198340536 78.960 > 45 91 Se 0.45984521279188 0.57192670726672 0.32881502269680 78.960 > 46 92 Se 0.95984521279188 0.57192670726672 0.32881502269680 78.960 > 46 93 Se 0.10408863505054 0.05201720219484 0.40095779870661 78.960 > 47 94 Se 0.60408863505054 0.05201720219484 0.40095779870661 78.960 > 47 95 Se 0.08223032558935 0.63451665420073 0.26870801659464 78.960 > 48 96 Se 0.58223032558935 0.63451665420073 0.26870801659464 78.960 > 48 97 Se 0.42626759452827 0.66049241794903 0.79961138905007 78.960 > 49 98 Se 0.92626759452827 0.66049241794903 0.79961138905007 78.960 > 49 99 Se 0.20260508506697 0.04457227817515 0.10563364306909 78.960 > 50 100 Se 0.70260508506697 0.04457227817515 0.10563364306909 78.960 > 50 101 Se 0.27595929347948 0.67675981359469 0.24806551909180 78.960 > 51 102 Se 0.77595929347948 0.67675981359469 0.24806551909180 78.960 > 51 103 Se 0.27595929347948 0.82324018640531 0.74806551909180 78.960 > 52 104 Se 0.77595929347948 0.82324018640531 0.74806551909180 78.960 > 52 105 Se 0.04015478720812 0.07192670726672 0.17118497730320 78.960 > 53 106 Se 0.54015478720812 0.07192670726672 0.17118497730320 78.960 > 53 107 Se 0.10408863505054 0.44798279780516 0.90095779870661 78.960 > 54 108 Se 0.60408863505054 0.44798279780516 0.90095779870661 78.960 > 54 109 Se 0.18914644937195 0.20219056503967 0.84883004075386 78.960 > 55 110 Se 0.68914644937195 0.20219056503967 0.84883004075386 78.960 > 55 111 Se 0.22404070652052 0.32324018640531 0.75193448090820 78.960 > 56 112 Se 0.72404070652052 0.32324018640531 0.75193448090820 78.960 > 56 113 Se 0.49745142127840 0.81563571354465 0.43505620896221 78.960 > 57 114 Se 0.99745142127840 0.81563571354465 0.43505620896221 78.960 > 57 115 Se 0.47740193455388 0.28068979598856 0.38694021558654 78.960 > 58 116 Se 0.97740193455388 0.28068979598856 0.38694021558654 78.960 > 58 117 Se 0.00254857872160 0.31563571354465 0.06494379103779 78.960 > 59 118 Se 0.50254857872160 0.31563571354465 0.06494379103779 78.960 > 59 119 Se 0.24643070307276 0.18953405805636 0.54941483652832 78.960 > 60 120 Se 0.74643070307276 0.18953405805636 0.54941483652832 78.960 > 60 121 Se 0.45984521279188 0.92807329273328 0.82881502269680 78.960 > 61 122 Se 0.95984521279188 0.92807329273328 0.82881502269680 78.960 > 61 123 Se 0.49745142127840 0.68436428645535 0.93505620896221 78.960 > 62 124 Se 0.99745142127840 0.68436428645535 0.93505620896221 78.960 > 62 125 Se 0.24643070307276 0.31046594194364 0.04941483652832 78.960 > 63 126 Se 0.74643070307276 0.31046594194364 0.04941483652832 78.960 > 63 127 Se 0.41782454794374 0.62232761583132 0.52540354188968 78.960 > 64 128 Se 0.91782454794374 0.62232761583132 0.52540354188968 78.960 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7324854 0.0000000 -0.6423602 0.0000000 6.1338295 0.0000000 -0.6423767 0.0000000 10.8964381 -------------------------- Born effective charges -------------------------- 1 Rb 1.4075033 -0.0905581 -0.1141973 -0.0004411 1.6930409 0.1725147 0.0276090 0.0138551 1.4389100 2 Rb 1.4075033 -0.0905581 -0.1141973 -0.0004411 1.6930409 0.1725147 0.0276090 0.0138551 1.4389100 3 Rb 1.4075033 0.0905581 -0.1141973 0.0004411 1.6930409 -0.1725147 0.0276090 -0.0138551 1.4389100 4 Rb 1.4646550 -0.0468865 0.1731947 -0.1025412 1.5615293 -0.1702554 0.1054844 -0.1449032 0.8915117 5 Rb 1.4075033 0.0905581 -0.1141973 0.0004411 1.6930409 -0.1725147 0.0276090 -0.0138551 1.4389100 6 Rb 1.4646550 0.0468865 0.1731947 0.1025412 1.5615293 0.1702554 0.1054844 0.1449032 0.8915117 7 Rb 1.4646550 0.0468865 0.1731947 0.1025412 1.5615293 0.1702554 0.1054844 0.1449032 0.8915117 8 Rb 1.4646550 -0.0468865 0.1731947 -0.1025412 1.5615293 -0.1702554 0.1054844 -0.1449032 0.8915117 9 Ba 3.9581754 0.1003671 -0.0712483 0.2254991 2.4852758 0.6092242 0.0172246 0.3176958 2.7954710 10 Ba 3.9581754 -0.1003671 -0.0712483 -0.2254991 2.4852758 -0.6092242 0.0172246 -0.3176958 2.7954710 11 Ba 3.9581754 -0.1003671 -0.0712483 -0.2254991 2.4852758 -0.6092242 0.0172246 -0.3176958 2.7954710 12 Ba 3.9581754 0.1003671 -0.0712483 0.2254991 2.4852758 0.6092242 0.0172246 0.3176958 2.7954710 13 Nb 1.4534344 -0.3155639 -0.3499855 0.3228462 2.2005502 0.3724023 -0.9739850 0.4450004 3.4886644 14 Nb 1.4534344 0.3155639 -0.3499855 -0.3228462 2.2005502 -0.3724023 -0.9739850 -0.4450004 3.4886644 15 Nb 2.4355070 -0.8214389 -0.7581836 -0.1414514 1.4946508 -0.0180849 -0.7877734 -0.2001936 2.8475659 16 Nb 1.4534344 -0.3155639 -0.3499855 0.3228462 2.2005502 0.3724023 -0.9739850 0.4450004 3.4886644 17 Nb 2.4355070 0.8214389 -0.7581836 0.1414514 1.4946508 0.0180849 -0.7877734 0.2001936 2.8475659 18 Nb 2.4355070 0.8214389 -0.7581836 0.1414514 1.4946508 0.0180849 -0.7877734 0.2001936 2.8475659 19 Nb 1.4534344 0.3155639 -0.3499855 -0.3228462 2.2005502 -0.3724023 -0.9739850 -0.4450004 3.4886644 20 Nb 2.4355070 -0.8214389 -0.7581836 -0.1414514 1.4946508 -0.0180849 -0.7877734 -0.2001936 2.8475659 21 Se -0.3440151 -0.2356398 0.8751816 0.0576527 -0.9141036 0.3742687 1.4662556 0.2358300 0.7530617 22 Se -0.6128656 -0.8245531 0.8691632 -0.9597501 -0.6177088 -0.7312154 2.5800919 -1.8466449 -0.4025743 23 Se -1.0217393 0.3573973 0.3147043 0.5729665 -0.9958523 -0.4678782 0.1348778 -1.0774780 -2.6522197 24 Se -0.6128656 -0.8245531 0.8691632 -0.9597501 -0.6177088 -0.7312154 2.5800919 -1.8466449 -0.4025743 25 Se -2.6653907 0.8181087 0.7562072 0.6691982 -1.2760815 -0.1481562 1.2128650 -0.4674938 -1.0196735 26 Se -0.9990992 -0.0082779 0.2070493 -0.0562328 0.3156205 0.5878910 0.3260978 0.9889932 -0.3830396 27 Se -0.6610803 -0.0091553 0.1318148 -0.4083029 -1.9760834 -1.2167497 -0.1392727 -1.6531424 -1.9684974 28 Se -2.5706372 -0.3188312 0.7038451 -0.8683715 -2.0614162 0.4084602 0.3502688 0.3380559 -3.2675731 29 Se -1.0217393 -0.3573973 0.3147043 -0.5729665 -0.9958523 0.4678782 0.1348778 1.0774780 -2.6522197 30 Se -1.0217393 -0.3573973 0.3147043 -0.5729665 -0.9958523 0.4678782 0.1348778 1.0774780 -2.6522197 31 Se -0.5180461 -1.0341246 -1.2292254 -0.9115074 -0.4782959 0.0868566 -2.2996986 1.0245548 0.2340359 32 Se 1.5130035 0.8088578 -1.1617109 0.3539281 -0.5304216 0.2547419 -1.8863016 0.1273764 -1.1286301 33 Se -1.4617300 -0.4158719 -0.6143659 -0.4535351 -0.5748403 -0.6403647 -0.2764584 -0.4298134 0.1605476 34 Se -2.5706372 -0.3188312 0.7038451 -0.8683715 -2.0614162 0.4084602 0.3502688 0.3380559 -3.2675731 35 Se -2.5706372 0.3188312 0.7038451 0.8683715 -2.0614162 -0.4084602 0.3502688 -0.3380559 -3.2675731 36 Se -0.5180461 -1.0341246 -1.2292254 -0.9115074 -0.4782959 0.0868566 -2.2996986 1.0245548 0.2340359 37 Se -0.6128656 0.8245531 0.8691632 0.9597501 -0.6177088 0.7312154 2.5800919 1.8466449 -0.4025743 38 Se -1.3776752 -0.1662261 0.2677567 0.1725834 -0.3258637 0.1162587 0.1427147 0.4988553 -1.7875603 39 Se -0.3440151 0.2356398 0.8751816 -0.0576527 -0.9141036 -0.3742687 1.4662556 -0.2358300 0.7530617 40 Se -0.6610803 0.0091553 0.1318148 0.4083029 -1.9760834 1.2167497 -0.1392727 1.6531424 -1.9684974 41 Se -0.3440151 -0.2356398 0.8751816 0.0576527 -0.9141036 0.3742687 1.4662556 0.2358300 0.7530617 42 Se -0.5180461 1.0341246 -1.2292254 0.9115074 -0.4782959 -0.0868566 -2.2996986 -1.0245548 0.2340359 43 Se -2.6653907 -0.8181087 0.7562072 -0.6691982 -1.2760815 0.1481562 1.2128650 0.4674938 -1.0196735 44 Se -1.3776752 0.1662261 0.2677567 -0.1725834 -0.3258637 -0.1162587 0.1427147 -0.4988553 -1.7875603 45 Se -1.3776752 0.1662261 0.2677567 -0.1725834 -0.3258637 -0.1162587 0.1427147 -0.4988553 -1.7875603 46 Se 1.5130035 0.8088578 -1.1617109 0.3539281 -0.5304216 0.2547419 -1.8863016 0.1273764 -1.1286301 47 Se -0.6610803 0.0091553 0.1318148 0.4083029 -1.9760834 1.2167497 -0.1392727 1.6531424 -1.9684974 48 Se -1.3776752 -0.1662261 0.2677567 0.1725834 -0.3258637 0.1162587 0.1427147 0.4988553 -1.7875603 49 Se -0.3440151 0.2356398 0.8751816 -0.0576527 -0.9141036 -0.3742687 1.4662556 -0.2358300 0.7530617 50 Se -2.5706372 0.3188312 0.7038451 0.8683715 -2.0614162 -0.4084602 0.3502688 -0.3380559 -3.2675731 51 Se -0.9990992 0.0082779 0.2070493 0.0562328 0.3156205 -0.5878910 0.3260978 -0.9889932 -0.3830396 52 Se -0.9990992 -0.0082779 0.2070493 -0.0562328 0.3156205 0.5878910 0.3260978 0.9889932 -0.3830396 53 Se 1.5130035 -0.8088578 -1.1617109 -0.3539281 -0.5304216 -0.2547419 -1.8863016 -0.1273764 -1.1286301 54 Se -0.6610803 -0.0091553 0.1318148 -0.4083029 -1.9760834 -1.2167497 -0.1392727 -1.6531424 -1.9684974 55 Se -0.5180461 1.0341246 -1.2292254 0.9115074 -0.4782959 -0.0868566 -2.2996986 -1.0245548 0.2340359 56 Se -0.9990992 0.0082779 0.2070493 0.0562328 0.3156205 -0.5878910 0.3260978 -0.9889932 -0.3830396 57 Se -1.4617300 -0.4158719 -0.6143659 -0.4535351 -0.5748403 -0.6403647 -0.2764584 -0.4298134 0.1605476 58 Se -1.0217393 0.3573973 0.3147043 0.5729665 -0.9958523 -0.4678782 0.1348778 -1.0774780 -2.6522197 59 Se -1.4617300 0.4158719 -0.6143659 0.4535351 -0.5748403 0.6403647 -0.2764584 0.4298134 0.1605476 60 Se -2.6653907 0.8181087 0.7562072 0.6691982 -1.2760815 -0.1481562 1.2128650 -0.4674938 -1.0196735 61 Se 1.5130035 -0.8088578 -1.1617109 -0.3539281 -0.5304216 -0.2547419 -1.8863016 -0.1273764 -1.1286301 62 Se -1.4617300 0.4158719 -0.6143659 0.4535351 -0.5748403 0.6403647 -0.2764584 0.4298134 0.1605476 63 Se -2.6653907 -0.8181087 0.7562072 -0.6691982 -1.2760815 0.1481562 1.2128650 0.4674938 -1.0196735 64 Se -0.6128656 0.8245531 0.8691632 0.9597501 -0.6177088 0.7312154 2.5800919 1.8466449 -0.4025743 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9408 Number of blocks in projector: 9408 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 51 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 276 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 117 (1) Compute compressed projector. (1) Use standard solver. (1) 85 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 233 eigenvectors found. (2) Block: 548 / 548 (2) 285 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 531 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 67 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 51 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 276 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 117 (1) Compute compressed projector. (1) Use standard solver. (1) 85 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 234 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 234 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9408, 9265), data: False |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 27), data: (588, 43) @ (43, 27) |-- (88, 73), data: True |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 27), data: (588, 43) @ (43, 27) |-- (88, 73), data: True |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2016), data: False |-- (2048, 85), data: (2048, 117) @ (117, 85) |-- (548, 520), data: False |-- (548, 22), data: (548, 50) @ (50, 22) |-- (298, 276), data: True |-- (250, 222), data: True |-- (500, 470), data: False |-- (500, 30), data: (500, 60) @ (60, 30) |-- (250, 220), data: True |-- (250, 220), data: True |-- (500, 473), data: False |-- (500, 24), data: (500, 51) @ (51, 24) |-- (250, 226), data: True |-- (250, 223), data: True |-- (500, 468), data: False |-- (500, 23), data: (500, 55) @ (55, 23) |-- (250, 227), data: True |-- (250, 218), data: True |-- (2048, 2017), data: False |-- (2048, 67), data: (2048, 98) @ (98, 67) |-- (548, 531), data: False |-- (548, 13), data: (548, 30) @ (30, 13) |-- (298, 285), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True |-- (2048, 2016), data: False |-- (2048, 85), data: (2048, 117) @ (117, 85) |-- (548, 520), data: False |-- (548, 22), data: (548, 50) @ (50, 22) |-- (298, 276), data: True |-- (250, 222), data: True |-- (500, 470), data: False |-- (500, 30), data: (500, 60) @ (60, 30) |-- (250, 220), data: True |-- (250, 220), data: True |-- (500, 473), data: False |-- (500, 24), data: (500, 51) @ (51, 24) |-- (250, 226), data: True |-- (250, 223), data: True |-- (500, 468), data: False |-- (500, 23), data: (500, 55) @ (55, 23) |-- (250, 227), data: True |-- (250, 218), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1920 - Time: 2.907 Solver_block: 200 / 1920 - Time: 2.551 Solver_block: 300 / 1920 - Time: 2.563 Solver_block: 400 / 1920 - Time: 2.568 Solver_block: 500 / 1920 - Time: 2.548 Solver_block: 600 / 1920 - Time: 2.550 Solver_block: 700 / 1920 - Time: 2.550 Solver_block: 800 / 1920 - Time: 2.557 Solver_block: 900 / 1920 - Time: 2.560 Solver_block: 1000 / 1920 - Time: 2.556 Solver_block: 1100 / 1920 - Time: 2.555 Solver_block: 1200 / 1920 - Time: 2.568 Solver_block: 1300 / 1920 - Time: 2.548 Solver_block: 1400 / 1920 - Time: 2.564 Solver_block: 1500 / 1920 - Time: 2.554 Solver_block: 1600 / 1920 - Time: 2.549 Solver_block: 1700 / 1920 - Time: 2.553 Solver_block: 1800 / 1920 - Time: 2.567 Solver_block: 1900 / 1920 - Time: 2.559 Solver_block: 1920 / 1920 - Time: 0.843 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 51.329 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9408 Number of blocks in projector: 9408 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 51 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 276 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 117 (1) Compute compressed projector. (1) Use standard solver. (1) 85 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 233 eigenvectors found. (2) Block: 548 / 548 (2) 285 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 531 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 67 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 51 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 276 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 117 (1) Compute compressed projector. (1) Use standard solver. (1) 85 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 234 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 234 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9408, 9265), data: False |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 27), data: (588, 43) @ (43, 27) |-- (88, 73), data: True |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 27), data: (588, 43) @ (43, 27) |-- (88, 73), data: True |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2016), data: False |-- (2048, 85), data: (2048, 117) @ (117, 85) |-- (548, 520), data: False |-- (548, 22), data: (548, 50) @ (50, 22) |-- (298, 276), data: True |-- (250, 222), data: True |-- (500, 470), data: False |-- (500, 30), data: (500, 60) @ (60, 30) |-- (250, 220), data: True |-- (250, 220), data: True |-- (500, 473), data: False |-- (500, 24), data: (500, 51) @ (51, 24) |-- (250, 226), data: True |-- (250, 223), data: True |-- (500, 468), data: False |-- (500, 23), data: (500, 55) @ (55, 23) |-- (250, 227), data: True |-- (250, 218), data: True |-- (2048, 2017), data: False |-- (2048, 67), data: (2048, 98) @ (98, 67) |-- (548, 531), data: False |-- (548, 13), data: (548, 30) @ (30, 13) |-- (298, 285), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True |-- (2048, 2016), data: False |-- (2048, 85), data: (2048, 117) @ (117, 85) |-- (548, 520), data: False |-- (548, 22), data: (548, 50) @ (50, 22) |-- (298, 276), data: True |-- (250, 222), data: True |-- (500, 470), data: False |-- (500, 30), data: (500, 60) @ (60, 30) |-- (250, 220), data: True |-- (250, 220), data: True |-- (500, 473), data: False |-- (500, 24), data: (500, 51) @ (51, 24) |-- (250, 226), data: True |-- (250, 223), data: True |-- (500, 468), data: False |-- (500, 23), data: (500, 55) @ (55, 23) |-- (250, 227), data: True |-- (250, 218), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:22:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:23:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.810305172534667 0.000000000000000 0.000000000000000 b 0.000000000000000 13.844352429999997 0.000000000000000 c -2.029434110218711 0.000000000000000 16.743191972357977 Atomic positions (fractional): 1 Rb 0.73445265563336 0.45792088874274 0.91341839121636 85.468 2 Rb 0.26554734436664 0.54207911125726 0.08658160878364 85.468 3 Rb 0.73445265563336 0.04207911125726 0.41341839121636 85.468 4 Rb 0.70253863167777 0.11756007332210 0.73037073408599 85.468 5 Rb 0.26554734436664 0.95792088874274 0.58658160878364 85.468 6 Rb 0.29746136832222 0.61756007332210 0.76962926591401 85.468 7 Rb 0.70253863167777 0.38243992667790 0.23037073408599 85.468 8 Rb 0.29746136832222 0.88243992667790 0.26962926591401 85.468 9 Ba 0.74968771197894 0.12423868244731 0.02979982246493 137.327 10 Ba 0.74968771197894 0.37576131755269 0.52979982246492 137.327 11 Ba 0.25031228802106 0.62423868244731 0.47020017753507 137.327 12 Ba 0.25031228802106 0.87576131755269 0.97020017753508 137.327 13 Nb 0.85713852558854 0.67167528918429 0.19674169146835 92.906 14 Nb 0.85713852558854 0.82832471081571 0.69674169146835 92.906 15 Nb 0.27931076536370 0.28119415097877 0.60582771999676 92.906 16 Nb 0.14286147441146 0.32832471081571 0.80325830853165 92.906 17 Nb 0.72068923463630 0.78119415097877 0.89417228000324 92.906 18 Nb 0.27931076536370 0.21880584902123 0.10582771999676 92.906 19 Nb 0.14286147441146 0.17167528918429 0.30325830853165 92.906 20 Nb 0.72068923463630 0.71880584902123 0.39417228000324 92.906 21 Se 0.85253518905653 0.83950758205097 0.29961138905007 78.960 22 Se 0.83564909588748 0.87767238416868 0.02540354188968 78.960 23 Se 0.04519613089225 0.71931020401144 0.61305978441346 78.960 24 Se 0.16435090411252 0.12232761583132 0.97459645811032 78.960 25 Se 0.50713859385448 0.81046594194364 0.45058516347168 78.960 26 Se 0.44808141304104 0.17675981359469 0.25193448090820 78.960 27 Se 0.79182272989891 0.55201720219484 0.09904220129339 78.960 28 Se 0.40521017013395 0.45542772182485 0.60563364306909 78.960 29 Se 0.95480386910775 0.21931020401144 0.88694021558654 78.960 30 Se 0.04519613089225 0.78068979598856 0.11305978441346 78.960 31 Se 0.62170710125609 0.70219056503967 0.65116995924614 78.960 32 Se 0.08030957441624 0.42807329273328 0.67118497730320 78.960 33 Se 0.00509715744320 0.18436428645535 0.56494379103779 78.960 34 Se 0.59478982986605 0.54457227817515 0.39436635693091 78.960 35 Se 0.59478982986605 0.95542772182485 0.89436635693091 78.960 36 Se 0.37829289874391 0.29780943496033 0.34883004075386 78.960 37 Se 0.16435090411252 0.37767238416868 0.47459645811032 78.960 38 Se 0.83553934882131 0.36548334579927 0.73129198340535 78.960 39 Se 0.14746481094347 0.33950758205097 0.20038861094993 78.960 40 Se 0.79182272989891 0.94798279780516 0.59904220129339 78.960 41 Se 0.14746481094347 0.16049241794902 0.70038861094993 78.960 42 Se 0.62170710125609 0.79780943496033 0.15116995924614 78.960 43 Se 0.50713859385448 0.68953405805636 0.95058516347168 78.960 44 Se 0.16446065117869 0.86548334579927 0.76870801659465 78.960 45 Se 0.83553934882131 0.13451665420073 0.23129198340536 78.960 46 Se 0.91969042558376 0.57192670726672 0.32881502269680 78.960 47 Se 0.20817727010109 0.05201720219484 0.40095779870661 78.960 48 Se 0.16446065117869 0.63451665420073 0.26870801659464 78.960 49 Se 0.85253518905653 0.66049241794903 0.79961138905007 78.960 50 Se 0.40521017013395 0.04457227817515 0.10563364306909 78.960 51 Se 0.55191858695896 0.67675981359469 0.24806551909180 78.960 52 Se 0.55191858695896 0.82324018640531 0.74806551909180 78.960 53 Se 0.08030957441624 0.07192670726672 0.17118497730320 78.960 54 Se 0.20817727010109 0.44798279780516 0.90095779870661 78.960 55 Se 0.37829289874391 0.20219056503967 0.84883004075386 78.960 56 Se 0.44808141304104 0.32324018640531 0.75193448090820 78.960 57 Se 0.99490284255680 0.81563571354465 0.43505620896221 78.960 58 Se 0.95480386910775 0.28068979598856 0.38694021558654 78.960 59 Se 0.00509715744320 0.31563571354465 0.06494379103779 78.960 60 Se 0.49286140614552 0.18953405805636 0.54941483652832 78.960 61 Se 0.91969042558376 0.92807329273328 0.82881502269680 78.960 62 Se 0.99490284255680 0.68436428645535 0.93505620896221 78.960 63 Se 0.49286140614552 0.31046594194364 0.04941483652832 78.960 64 Se 0.83564909588748 0.62232761583132 0.52540354188968 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.620610345069334 0.000000000000000 0.000000000000000 b 0.000000000000000 13.844352429999997 0.000000000000000 c -2.029434110218711 0.000000000000000 16.743191972357977 Atomic positions (fractional): 1 Rb 0.36722632781668 0.45792088874274 0.91341839121636 85.468 > 1 2 Rb 0.86722632781668 0.45792088874274 0.91341839121636 85.468 > 1 3 Rb 0.13277367218332 0.54207911125726 0.08658160878364 85.468 > 3 4 Rb 0.63277367218332 0.54207911125726 0.08658160878364 85.468 > 3 5 Rb 0.36722632781668 0.04207911125726 0.41341839121636 85.468 > 5 6 Rb 0.86722632781668 0.04207911125726 0.41341839121636 85.468 > 5 7 Rb 0.35126931583889 0.11756007332210 0.73037073408599 85.468 > 7 8 Rb 0.85126931583889 0.11756007332210 0.73037073408599 85.468 > 7 9 Rb 0.13277367218332 0.95792088874274 0.58658160878364 85.468 > 9 10 Rb 0.63277367218332 0.95792088874274 0.58658160878364 85.468 > 9 11 Rb 0.14873068416111 0.61756007332210 0.76962926591401 85.468 > 11 12 Rb 0.64873068416111 0.61756007332210 0.76962926591401 85.468 > 11 13 Rb 0.35126931583889 0.38243992667790 0.23037073408599 85.468 > 13 14 Rb 0.85126931583889 0.38243992667790 0.23037073408599 85.468 > 13 15 Rb 0.14873068416111 0.88243992667790 0.26962926591401 85.468 > 15 16 Rb 0.64873068416111 0.88243992667790 0.26962926591401 85.468 > 15 17 Ba 0.37484385598947 0.12423868244731 0.02979982246493 137.327 > 17 18 Ba 0.87484385598947 0.12423868244731 0.02979982246493 137.327 > 17 19 Ba 0.37484385598947 0.37576131755269 0.52979982246492 137.327 > 19 20 Ba 0.87484385598947 0.37576131755269 0.52979982246492 137.327 > 19 21 Ba 0.12515614401053 0.62423868244731 0.47020017753507 137.327 > 21 22 Ba 0.62515614401053 0.62423868244731 0.47020017753507 137.327 > 21 23 Ba 0.12515614401053 0.87576131755269 0.97020017753508 137.327 > 23 24 Ba 0.62515614401053 0.87576131755269 0.97020017753508 137.327 > 23 25 Nb 0.42856926279427 0.67167528918429 0.19674169146835 92.906 > 25 26 Nb 0.92856926279427 0.67167528918429 0.19674169146835 92.906 > 25 27 Nb 0.42856926279427 0.82832471081571 0.69674169146835 92.906 > 27 28 Nb 0.92856926279427 0.82832471081571 0.69674169146835 92.906 > 27 29 Nb 0.13965538268185 0.28119415097877 0.60582771999676 92.906 > 29 30 Nb 0.63965538268185 0.28119415097877 0.60582771999676 92.906 > 29 31 Nb 0.07143073720573 0.32832471081571 0.80325830853165 92.906 > 31 32 Nb 0.57143073720573 0.32832471081571 0.80325830853165 92.906 > 31 33 Nb 0.36034461731815 0.78119415097877 0.89417228000324 92.906 > 33 34 Nb 0.86034461731815 0.78119415097877 0.89417228000324 92.906 > 33 35 Nb 0.13965538268185 0.21880584902123 0.10582771999676 92.906 > 35 36 Nb 0.63965538268185 0.21880584902123 0.10582771999676 92.906 > 35 37 Nb 0.07143073720573 0.17167528918429 0.30325830853165 92.906 > 37 38 Nb 0.57143073720573 0.17167528918429 0.30325830853165 92.906 > 37 39 Nb 0.36034461731815 0.71880584902123 0.39417228000324 92.906 > 39 40 Nb 0.86034461731815 0.71880584902123 0.39417228000324 92.906 > 39 41 Se 0.42626759452827 0.83950758205097 0.29961138905007 78.960 > 41 42 Se 0.92626759452827 0.83950758205097 0.29961138905007 78.960 > 41 43 Se 0.41782454794374 0.87767238416868 0.02540354188968 78.960 > 43 44 Se 0.91782454794374 0.87767238416868 0.02540354188968 78.960 > 43 45 Se 0.02259806544612 0.71931020401144 0.61305978441346 78.960 > 45 46 Se 0.52259806544612 0.71931020401144 0.61305978441346 78.960 > 45 47 Se 0.08217545205626 0.12232761583132 0.97459645811032 78.960 > 47 48 Se 0.58217545205626 0.12232761583132 0.97459645811032 78.960 > 47 49 Se 0.25356929692724 0.81046594194364 0.45058516347168 78.960 > 49 50 Se 0.75356929692724 0.81046594194364 0.45058516347168 78.960 > 49 51 Se 0.22404070652052 0.17675981359469 0.25193448090820 78.960 > 51 52 Se 0.72404070652052 0.17675981359469 0.25193448090820 78.960 > 51 53 Se 0.39591136494946 0.55201720219484 0.09904220129339 78.960 > 53 54 Se 0.89591136494946 0.55201720219484 0.09904220129339 78.960 > 53 55 Se 0.20260508506697 0.45542772182485 0.60563364306909 78.960 > 55 56 Se 0.70260508506697 0.45542772182485 0.60563364306909 78.960 > 55 57 Se 0.47740193455388 0.21931020401144 0.88694021558654 78.960 > 57 58 Se 0.97740193455388 0.21931020401144 0.88694021558654 78.960 > 57 59 Se 0.02259806544612 0.78068979598856 0.11305978441346 78.960 > 59 60 Se 0.52259806544612 0.78068979598856 0.11305978441346 78.960 > 59 61 Se 0.31085355062805 0.70219056503967 0.65116995924614 78.960 > 61 62 Se 0.81085355062805 0.70219056503967 0.65116995924614 78.960 > 61 63 Se 0.04015478720812 0.42807329273328 0.67118497730320 78.960 > 63 64 Se 0.54015478720812 0.42807329273328 0.67118497730320 78.960 > 63 65 Se 0.00254857872160 0.18436428645535 0.56494379103779 78.960 > 65 66 Se 0.50254857872160 0.18436428645535 0.56494379103779 78.960 > 65 67 Se 0.29739491493303 0.54457227817515 0.39436635693091 78.960 > 67 68 Se 0.79739491493303 0.54457227817515 0.39436635693091 78.960 > 67 69 Se 0.29739491493303 0.95542772182485 0.89436635693091 78.960 > 69 70 Se 0.79739491493303 0.95542772182485 0.89436635693091 78.960 > 69 71 Se 0.18914644937195 0.29780943496033 0.34883004075386 78.960 > 71 72 Se 0.68914644937195 0.29780943496033 0.34883004075386 78.960 > 71 73 Se 0.08217545205626 0.37767238416868 0.47459645811032 78.960 > 73 74 Se 0.58217545205626 0.37767238416868 0.47459645811032 78.960 > 73 75 Se 0.41776967441065 0.36548334579927 0.73129198340535 78.960 > 75 76 Se 0.91776967441065 0.36548334579927 0.73129198340535 78.960 > 75 77 Se 0.07373240547173 0.33950758205097 0.20038861094993 78.960 > 77 78 Se 0.57373240547173 0.33950758205097 0.20038861094993 78.960 > 77 79 Se 0.39591136494946 0.94798279780516 0.59904220129339 78.960 > 79 80 Se 0.89591136494946 0.94798279780516 0.59904220129339 78.960 > 79 81 Se 0.07373240547173 0.16049241794902 0.70038861094993 78.960 > 81 82 Se 0.57373240547173 0.16049241794902 0.70038861094993 78.960 > 81 83 Se 0.31085355062805 0.79780943496033 0.15116995924614 78.960 > 83 84 Se 0.81085355062805 0.79780943496033 0.15116995924614 78.960 > 83 85 Se 0.25356929692724 0.68953405805636 0.95058516347168 78.960 > 85 86 Se 0.75356929692724 0.68953405805636 0.95058516347168 78.960 > 85 87 Se 0.08223032558935 0.86548334579927 0.76870801659465 78.960 > 87 88 Se 0.58223032558935 0.86548334579927 0.76870801659465 78.960 > 87 89 Se 0.41776967441065 0.13451665420073 0.23129198340536 78.960 > 89 90 Se 0.91776967441065 0.13451665420073 0.23129198340536 78.960 > 89 91 Se 0.45984521279188 0.57192670726672 0.32881502269680 78.960 > 91 92 Se 0.95984521279188 0.57192670726672 0.32881502269680 78.960 > 91 93 Se 0.10408863505054 0.05201720219484 0.40095779870661 78.960 > 93 94 Se 0.60408863505054 0.05201720219484 0.40095779870661 78.960 > 93 95 Se 0.08223032558935 0.63451665420073 0.26870801659464 78.960 > 95 96 Se 0.58223032558935 0.63451665420073 0.26870801659464 78.960 > 95 97 Se 0.42626759452827 0.66049241794903 0.79961138905007 78.960 > 97 98 Se 0.92626759452827 0.66049241794903 0.79961138905007 78.960 > 97 99 Se 0.20260508506697 0.04457227817515 0.10563364306909 78.960 > 99 100 Se 0.70260508506697 0.04457227817515 0.10563364306909 78.960 > 99 101 Se 0.27595929347948 0.67675981359469 0.24806551909180 78.960 > 101 102 Se 0.77595929347948 0.67675981359469 0.24806551909180 78.960 > 101 103 Se 0.27595929347948 0.82324018640531 0.74806551909180 78.960 > 103 104 Se 0.77595929347948 0.82324018640531 0.74806551909180 78.960 > 103 105 Se 0.04015478720812 0.07192670726672 0.17118497730320 78.960 > 105 106 Se 0.54015478720812 0.07192670726672 0.17118497730320 78.960 > 105 107 Se 0.10408863505054 0.44798279780516 0.90095779870661 78.960 > 107 108 Se 0.60408863505054 0.44798279780516 0.90095779870661 78.960 > 107 109 Se 0.18914644937195 0.20219056503967 0.84883004075386 78.960 > 109 110 Se 0.68914644937195 0.20219056503967 0.84883004075386 78.960 > 109 111 Se 0.22404070652052 0.32324018640531 0.75193448090820 78.960 > 111 112 Se 0.72404070652052 0.32324018640531 0.75193448090820 78.960 > 111 113 Se 0.49745142127840 0.81563571354465 0.43505620896221 78.960 > 113 114 Se 0.99745142127840 0.81563571354465 0.43505620896221 78.960 > 113 115 Se 0.47740193455388 0.28068979598856 0.38694021558654 78.960 > 115 116 Se 0.97740193455388 0.28068979598856 0.38694021558654 78.960 > 115 117 Se 0.00254857872160 0.31563571354465 0.06494379103779 78.960 > 117 118 Se 0.50254857872160 0.31563571354465 0.06494379103779 78.960 > 117 119 Se 0.24643070307276 0.18953405805636 0.54941483652832 78.960 > 119 120 Se 0.74643070307276 0.18953405805636 0.54941483652832 78.960 > 119 121 Se 0.45984521279188 0.92807329273328 0.82881502269680 78.960 > 121 122 Se 0.95984521279188 0.92807329273328 0.82881502269680 78.960 > 121 123 Se 0.49745142127840 0.68436428645535 0.93505620896221 78.960 > 123 124 Se 0.99745142127840 0.68436428645535 0.93505620896221 78.960 > 123 125 Se 0.24643070307276 0.31046594194364 0.04941483652832 78.960 > 125 126 Se 0.74643070307276 0.31046594194364 0.04941483652832 78.960 > 125 127 Se 0.41782454794374 0.62232761583132 0.52540354188968 78.960 > 127 128 Se 0.91782454794374 0.62232761583132 0.52540354188968 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7324854 0.0000000 -0.6423602 0.0000000 6.1338295 0.0000000 -0.6423767 0.0000000 10.8964381 -------------------------- Born effective charges -------------------------- 1 Rb 1.4075033 -0.0905581 -0.1141973 -0.0004411 1.6930409 0.1725147 0.0276090 0.0138551 1.4389100 2 Rb 1.4075033 -0.0905581 -0.1141973 -0.0004411 1.6930409 0.1725147 0.0276090 0.0138551 1.4389100 3 Rb 1.4075033 0.0905581 -0.1141973 0.0004411 1.6930409 -0.1725147 0.0276090 -0.0138551 1.4389100 4 Rb 1.4646550 -0.0468865 0.1731947 -0.1025412 1.5615293 -0.1702554 0.1054844 -0.1449032 0.8915117 5 Rb 1.4075033 0.0905581 -0.1141973 0.0004411 1.6930409 -0.1725147 0.0276090 -0.0138551 1.4389100 6 Rb 1.4646550 0.0468865 0.1731947 0.1025412 1.5615293 0.1702554 0.1054844 0.1449032 0.8915117 7 Rb 1.4646550 0.0468865 0.1731947 0.1025412 1.5615293 0.1702554 0.1054844 0.1449032 0.8915117 8 Rb 1.4646550 -0.0468865 0.1731947 -0.1025412 1.5615293 -0.1702554 0.1054844 -0.1449032 0.8915117 9 Ba 3.9581754 0.1003671 -0.0712483 0.2254991 2.4852758 0.6092242 0.0172246 0.3176958 2.7954710 10 Ba 3.9581754 -0.1003671 -0.0712483 -0.2254991 2.4852758 -0.6092242 0.0172246 -0.3176958 2.7954710 11 Ba 3.9581754 -0.1003671 -0.0712483 -0.2254991 2.4852758 -0.6092242 0.0172246 -0.3176958 2.7954710 12 Ba 3.9581754 0.1003671 -0.0712483 0.2254991 2.4852758 0.6092242 0.0172246 0.3176958 2.7954710 13 Nb 1.4534344 -0.3155639 -0.3499855 0.3228462 2.2005502 0.3724023 -0.9739850 0.4450004 3.4886644 14 Nb 1.4534344 0.3155639 -0.3499855 -0.3228462 2.2005502 -0.3724023 -0.9739850 -0.4450004 3.4886644 15 Nb 2.4355070 -0.8214389 -0.7581836 -0.1414514 1.4946508 -0.0180849 -0.7877734 -0.2001936 2.8475659 16 Nb 1.4534344 -0.3155639 -0.3499855 0.3228462 2.2005502 0.3724023 -0.9739850 0.4450004 3.4886644 17 Nb 2.4355070 0.8214389 -0.7581836 0.1414514 1.4946508 0.0180849 -0.7877734 0.2001936 2.8475659 18 Nb 2.4355070 0.8214389 -0.7581836 0.1414514 1.4946508 0.0180849 -0.7877734 0.2001936 2.8475659 19 Nb 1.4534344 0.3155639 -0.3499855 -0.3228462 2.2005502 -0.3724023 -0.9739850 -0.4450004 3.4886644 20 Nb 2.4355070 -0.8214389 -0.7581836 -0.1414514 1.4946508 -0.0180849 -0.7877734 -0.2001936 2.8475659 21 Se -0.3440151 -0.2356398 0.8751816 0.0576527 -0.9141036 0.3742687 1.4662556 0.2358300 0.7530617 22 Se -0.6128656 -0.8245531 0.8691632 -0.9597501 -0.6177088 -0.7312154 2.5800919 -1.8466449 -0.4025743 23 Se -1.0217393 0.3573973 0.3147043 0.5729665 -0.9958523 -0.4678782 0.1348778 -1.0774780 -2.6522197 24 Se -0.6128656 -0.8245531 0.8691632 -0.9597501 -0.6177088 -0.7312154 2.5800919 -1.8466449 -0.4025743 25 Se -2.6653907 0.8181087 0.7562072 0.6691982 -1.2760815 -0.1481562 1.2128650 -0.4674938 -1.0196735 26 Se -0.9990992 -0.0082779 0.2070493 -0.0562328 0.3156205 0.5878910 0.3260978 0.9889932 -0.3830396 27 Se -0.6610803 -0.0091553 0.1318148 -0.4083029 -1.9760834 -1.2167497 -0.1392727 -1.6531424 -1.9684974 28 Se -2.5706372 -0.3188312 0.7038451 -0.8683715 -2.0614162 0.4084602 0.3502688 0.3380559 -3.2675731 29 Se -1.0217393 -0.3573973 0.3147043 -0.5729665 -0.9958523 0.4678782 0.1348778 1.0774780 -2.6522197 30 Se -1.0217393 -0.3573973 0.3147043 -0.5729665 -0.9958523 0.4678782 0.1348778 1.0774780 -2.6522197 31 Se -0.5180461 -1.0341246 -1.2292254 -0.9115074 -0.4782959 0.0868566 -2.2996986 1.0245548 0.2340359 32 Se 1.5130035 0.8088578 -1.1617109 0.3539281 -0.5304216 0.2547419 -1.8863016 0.1273764 -1.1286301 33 Se -1.4617300 -0.4158719 -0.6143659 -0.4535351 -0.5748403 -0.6403647 -0.2764584 -0.4298134 0.1605476 34 Se -2.5706372 -0.3188312 0.7038451 -0.8683715 -2.0614162 0.4084602 0.3502688 0.3380559 -3.2675731 35 Se -2.5706372 0.3188312 0.7038451 0.8683715 -2.0614162 -0.4084602 0.3502688 -0.3380559 -3.2675731 36 Se -0.5180461 -1.0341246 -1.2292254 -0.9115074 -0.4782959 0.0868566 -2.2996986 1.0245548 0.2340359 37 Se -0.6128656 0.8245531 0.8691632 0.9597501 -0.6177088 0.7312154 2.5800919 1.8466449 -0.4025743 38 Se -1.3776752 -0.1662261 0.2677567 0.1725834 -0.3258637 0.1162587 0.1427147 0.4988553 -1.7875603 39 Se -0.3440151 0.2356398 0.8751816 -0.0576527 -0.9141036 -0.3742687 1.4662556 -0.2358300 0.7530617 40 Se -0.6610803 0.0091553 0.1318148 0.4083029 -1.9760834 1.2167497 -0.1392727 1.6531424 -1.9684974 41 Se -0.3440151 -0.2356398 0.8751816 0.0576527 -0.9141036 0.3742687 1.4662556 0.2358300 0.7530617 42 Se -0.5180461 1.0341246 -1.2292254 0.9115074 -0.4782959 -0.0868566 -2.2996986 -1.0245548 0.2340359 43 Se -2.6653907 -0.8181087 0.7562072 -0.6691982 -1.2760815 0.1481562 1.2128650 0.4674938 -1.0196735 44 Se -1.3776752 0.1662261 0.2677567 -0.1725834 -0.3258637 -0.1162587 0.1427147 -0.4988553 -1.7875603 45 Se -1.3776752 0.1662261 0.2677567 -0.1725834 -0.3258637 -0.1162587 0.1427147 -0.4988553 -1.7875603 46 Se 1.5130035 0.8088578 -1.1617109 0.3539281 -0.5304216 0.2547419 -1.8863016 0.1273764 -1.1286301 47 Se -0.6610803 0.0091553 0.1318148 0.4083029 -1.9760834 1.2167497 -0.1392727 1.6531424 -1.9684974 48 Se -1.3776752 -0.1662261 0.2677567 0.1725834 -0.3258637 0.1162587 0.1427147 0.4988553 -1.7875603 49 Se -0.3440151 0.2356398 0.8751816 -0.0576527 -0.9141036 -0.3742687 1.4662556 -0.2358300 0.7530617 50 Se -2.5706372 0.3188312 0.7038451 0.8683715 -2.0614162 -0.4084602 0.3502688 -0.3380559 -3.2675731 51 Se -0.9990992 0.0082779 0.2070493 0.0562328 0.3156205 -0.5878910 0.3260978 -0.9889932 -0.3830396 52 Se -0.9990992 -0.0082779 0.2070493 -0.0562328 0.3156205 0.5878910 0.3260978 0.9889932 -0.3830396 53 Se 1.5130035 -0.8088578 -1.1617109 -0.3539281 -0.5304216 -0.2547419 -1.8863016 -0.1273764 -1.1286301 54 Se -0.6610803 -0.0091553 0.1318148 -0.4083029 -1.9760834 -1.2167497 -0.1392727 -1.6531424 -1.9684974 55 Se -0.5180461 1.0341246 -1.2292254 0.9115074 -0.4782959 -0.0868566 -2.2996986 -1.0245548 0.2340359 56 Se -0.9990992 0.0082779 0.2070493 0.0562328 0.3156205 -0.5878910 0.3260978 -0.9889932 -0.3830396 57 Se -1.4617300 -0.4158719 -0.6143659 -0.4535351 -0.5748403 -0.6403647 -0.2764584 -0.4298134 0.1605476 58 Se -1.0217393 0.3573973 0.3147043 0.5729665 -0.9958523 -0.4678782 0.1348778 -1.0774780 -2.6522197 59 Se -1.4617300 0.4158719 -0.6143659 0.4535351 -0.5748403 0.6403647 -0.2764584 0.4298134 0.1605476 60 Se -2.6653907 0.8181087 0.7562072 0.6691982 -1.2760815 -0.1481562 1.2128650 -0.4674938 -1.0196735 61 Se 1.5130035 -0.8088578 -1.1617109 -0.3539281 -0.5304216 -0.2547419 -1.8863016 -0.1273764 -1.1286301 62 Se -1.4617300 0.4158719 -0.6143659 0.4535351 -0.5748403 0.6403647 -0.2764584 0.4298134 0.1605476 63 Se -2.6653907 -0.8181087 0.7562072 -0.6691982 -1.2760815 0.1481562 1.2128650 0.4674938 -1.0196735 64 Se -0.6128656 0.8245531 0.8691632 0.9597501 -0.6177088 0.7312154 2.5800919 1.8466449 -0.4025743 ---------------------------------------------------------------------------- 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] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 17, 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] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 29, 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] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] 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] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 61, 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] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 63, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] 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] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Computing fc3[ 75, 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] [-0.0012 0.0000 0.0099] [ 0.0012 0.0000 -0.0099] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:24:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:24:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.810305172534667 0.000000000000000 0.000000000000000 b 0.000000000000000 13.844352429999997 0.000000000000000 c -2.029434110218711 0.000000000000000 16.743191972357977 Atomic positions (fractional): 1 Rb 0.73445265563336 0.45792088874274 0.91341839121636 85.468 2 Rb 0.26554734436664 0.54207911125726 0.08658160878364 85.468 3 Rb 0.73445265563336 0.04207911125726 0.41341839121636 85.468 4 Rb 0.70253863167777 0.11756007332210 0.73037073408599 85.468 5 Rb 0.26554734436664 0.95792088874274 0.58658160878364 85.468 6 Rb 0.29746136832222 0.61756007332210 0.76962926591401 85.468 7 Rb 0.70253863167777 0.38243992667790 0.23037073408599 85.468 8 Rb 0.29746136832222 0.88243992667790 0.26962926591401 85.468 9 Ba 0.74968771197894 0.12423868244731 0.02979982246493 137.327 10 Ba 0.74968771197894 0.37576131755269 0.52979982246492 137.327 11 Ba 0.25031228802106 0.62423868244731 0.47020017753507 137.327 12 Ba 0.25031228802106 0.87576131755269 0.97020017753508 137.327 13 Nb 0.85713852558854 0.67167528918429 0.19674169146835 92.906 14 Nb 0.85713852558854 0.82832471081571 0.69674169146835 92.906 15 Nb 0.27931076536370 0.28119415097877 0.60582771999676 92.906 16 Nb 0.14286147441146 0.32832471081571 0.80325830853165 92.906 17 Nb 0.72068923463630 0.78119415097877 0.89417228000324 92.906 18 Nb 0.27931076536370 0.21880584902123 0.10582771999676 92.906 19 Nb 0.14286147441146 0.17167528918429 0.30325830853165 92.906 20 Nb 0.72068923463630 0.71880584902123 0.39417228000324 92.906 21 Se 0.85253518905653 0.83950758205097 0.29961138905007 78.960 22 Se 0.83564909588748 0.87767238416868 0.02540354188968 78.960 23 Se 0.04519613089225 0.71931020401144 0.61305978441346 78.960 24 Se 0.16435090411252 0.12232761583132 0.97459645811032 78.960 25 Se 0.50713859385448 0.81046594194364 0.45058516347168 78.960 26 Se 0.44808141304104 0.17675981359469 0.25193448090820 78.960 27 Se 0.79182272989891 0.55201720219484 0.09904220129339 78.960 28 Se 0.40521017013395 0.45542772182485 0.60563364306909 78.960 29 Se 0.95480386910775 0.21931020401144 0.88694021558654 78.960 30 Se 0.04519613089225 0.78068979598856 0.11305978441346 78.960 31 Se 0.62170710125609 0.70219056503967 0.65116995924614 78.960 32 Se 0.08030957441624 0.42807329273328 0.67118497730320 78.960 33 Se 0.00509715744320 0.18436428645535 0.56494379103779 78.960 34 Se 0.59478982986605 0.54457227817515 0.39436635693091 78.960 35 Se 0.59478982986605 0.95542772182485 0.89436635693091 78.960 36 Se 0.37829289874391 0.29780943496033 0.34883004075386 78.960 37 Se 0.16435090411252 0.37767238416868 0.47459645811032 78.960 38 Se 0.83553934882131 0.36548334579927 0.73129198340535 78.960 39 Se 0.14746481094347 0.33950758205097 0.20038861094993 78.960 40 Se 0.79182272989891 0.94798279780516 0.59904220129339 78.960 41 Se 0.14746481094347 0.16049241794902 0.70038861094993 78.960 42 Se 0.62170710125609 0.79780943496033 0.15116995924614 78.960 43 Se 0.50713859385448 0.68953405805636 0.95058516347168 78.960 44 Se 0.16446065117869 0.86548334579927 0.76870801659465 78.960 45 Se 0.83553934882131 0.13451665420073 0.23129198340536 78.960 46 Se 0.91969042558376 0.57192670726672 0.32881502269680 78.960 47 Se 0.20817727010109 0.05201720219484 0.40095779870661 78.960 48 Se 0.16446065117869 0.63451665420073 0.26870801659464 78.960 49 Se 0.85253518905653 0.66049241794903 0.79961138905007 78.960 50 Se 0.40521017013395 0.04457227817515 0.10563364306909 78.960 51 Se 0.55191858695896 0.67675981359469 0.24806551909180 78.960 52 Se 0.55191858695896 0.82324018640531 0.74806551909180 78.960 53 Se 0.08030957441624 0.07192670726672 0.17118497730320 78.960 54 Se 0.20817727010109 0.44798279780516 0.90095779870661 78.960 55 Se 0.37829289874391 0.20219056503967 0.84883004075386 78.960 56 Se 0.44808141304104 0.32324018640531 0.75193448090820 78.960 57 Se 0.99490284255680 0.81563571354465 0.43505620896221 78.960 58 Se 0.95480386910775 0.28068979598856 0.38694021558654 78.960 59 Se 0.00509715744320 0.31563571354465 0.06494379103779 78.960 60 Se 0.49286140614552 0.18953405805636 0.54941483652832 78.960 61 Se 0.91969042558376 0.92807329273328 0.82881502269680 78.960 62 Se 0.99490284255680 0.68436428645535 0.93505620896221 78.960 63 Se 0.49286140614552 0.31046594194364 0.04941483652832 78.960 64 Se 0.83564909588748 0.62232761583132 0.52540354188968 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.620610345069334 0.000000000000000 0.000000000000000 b 0.000000000000000 13.844352429999997 0.000000000000000 c -2.029434110218711 0.000000000000000 16.743191972357977 Atomic positions (fractional): 1 Rb 0.36722632781668 0.45792088874274 0.91341839121636 85.468 > 1 2 Rb 0.86722632781668 0.45792088874274 0.91341839121636 85.468 > 1 3 Rb 0.13277367218332 0.54207911125726 0.08658160878364 85.468 > 3 4 Rb 0.63277367218332 0.54207911125726 0.08658160878364 85.468 > 3 5 Rb 0.36722632781668 0.04207911125726 0.41341839121636 85.468 > 5 6 Rb 0.86722632781668 0.04207911125726 0.41341839121636 85.468 > 5 7 Rb 0.35126931583889 0.11756007332210 0.73037073408599 85.468 > 7 8 Rb 0.85126931583889 0.11756007332210 0.73037073408599 85.468 > 7 9 Rb 0.13277367218332 0.95792088874274 0.58658160878364 85.468 > 9 10 Rb 0.63277367218332 0.95792088874274 0.58658160878364 85.468 > 9 11 Rb 0.14873068416111 0.61756007332210 0.76962926591401 85.468 > 11 12 Rb 0.64873068416111 0.61756007332210 0.76962926591401 85.468 > 11 13 Rb 0.35126931583889 0.38243992667790 0.23037073408599 85.468 > 13 14 Rb 0.85126931583889 0.38243992667790 0.23037073408599 85.468 > 13 15 Rb 0.14873068416111 0.88243992667790 0.26962926591401 85.468 > 15 16 Rb 0.64873068416111 0.88243992667790 0.26962926591401 85.468 > 15 17 Ba 0.37484385598947 0.12423868244731 0.02979982246493 137.327 > 17 18 Ba 0.87484385598947 0.12423868244731 0.02979982246493 137.327 > 17 19 Ba 0.37484385598947 0.37576131755269 0.52979982246492 137.327 > 19 20 Ba 0.87484385598947 0.37576131755269 0.52979982246492 137.327 > 19 21 Ba 0.12515614401053 0.62423868244731 0.47020017753507 137.327 > 21 22 Ba 0.62515614401053 0.62423868244731 0.47020017753507 137.327 > 21 23 Ba 0.12515614401053 0.87576131755269 0.97020017753508 137.327 > 23 24 Ba 0.62515614401053 0.87576131755269 0.97020017753508 137.327 > 23 25 Nb 0.42856926279427 0.67167528918429 0.19674169146835 92.906 > 25 26 Nb 0.92856926279427 0.67167528918429 0.19674169146835 92.906 > 25 27 Nb 0.42856926279427 0.82832471081571 0.69674169146835 92.906 > 27 28 Nb 0.92856926279427 0.82832471081571 0.69674169146835 92.906 > 27 29 Nb 0.13965538268185 0.28119415097877 0.60582771999676 92.906 > 29 30 Nb 0.63965538268185 0.28119415097877 0.60582771999676 92.906 > 29 31 Nb 0.07143073720573 0.32832471081571 0.80325830853165 92.906 > 31 32 Nb 0.57143073720573 0.32832471081571 0.80325830853165 92.906 > 31 33 Nb 0.36034461731815 0.78119415097877 0.89417228000324 92.906 > 33 34 Nb 0.86034461731815 0.78119415097877 0.89417228000324 92.906 > 33 35 Nb 0.13965538268185 0.21880584902123 0.10582771999676 92.906 > 35 36 Nb 0.63965538268185 0.21880584902123 0.10582771999676 92.906 > 35 37 Nb 0.07143073720573 0.17167528918429 0.30325830853165 92.906 > 37 38 Nb 0.57143073720573 0.17167528918429 0.30325830853165 92.906 > 37 39 Nb 0.36034461731815 0.71880584902123 0.39417228000324 92.906 > 39 40 Nb 0.86034461731815 0.71880584902123 0.39417228000324 92.906 > 39 41 Se 0.42626759452827 0.83950758205097 0.29961138905007 78.960 > 41 42 Se 0.92626759452827 0.83950758205097 0.29961138905007 78.960 > 41 43 Se 0.41782454794374 0.87767238416868 0.02540354188968 78.960 > 43 44 Se 0.91782454794374 0.87767238416868 0.02540354188968 78.960 > 43 45 Se 0.02259806544612 0.71931020401144 0.61305978441346 78.960 > 45 46 Se 0.52259806544612 0.71931020401144 0.61305978441346 78.960 > 45 47 Se 0.08217545205626 0.12232761583132 0.97459645811032 78.960 > 47 48 Se 0.58217545205626 0.12232761583132 0.97459645811032 78.960 > 47 49 Se 0.25356929692724 0.81046594194364 0.45058516347168 78.960 > 49 50 Se 0.75356929692724 0.81046594194364 0.45058516347168 78.960 > 49 51 Se 0.22404070652052 0.17675981359469 0.25193448090820 78.960 > 51 52 Se 0.72404070652052 0.17675981359469 0.25193448090820 78.960 > 51 53 Se 0.39591136494946 0.55201720219484 0.09904220129339 78.960 > 53 54 Se 0.89591136494946 0.55201720219484 0.09904220129339 78.960 > 53 55 Se 0.20260508506697 0.45542772182485 0.60563364306909 78.960 > 55 56 Se 0.70260508506697 0.45542772182485 0.60563364306909 78.960 > 55 57 Se 0.47740193455388 0.21931020401144 0.88694021558654 78.960 > 57 58 Se 0.97740193455388 0.21931020401144 0.88694021558654 78.960 > 57 59 Se 0.02259806544612 0.78068979598856 0.11305978441346 78.960 > 59 60 Se 0.52259806544612 0.78068979598856 0.11305978441346 78.960 > 59 61 Se 0.31085355062805 0.70219056503967 0.65116995924614 78.960 > 61 62 Se 0.81085355062805 0.70219056503967 0.65116995924614 78.960 > 61 63 Se 0.04015478720812 0.42807329273328 0.67118497730320 78.960 > 63 64 Se 0.54015478720812 0.42807329273328 0.67118497730320 78.960 > 63 65 Se 0.00254857872160 0.18436428645535 0.56494379103779 78.960 > 65 66 Se 0.50254857872160 0.18436428645535 0.56494379103779 78.960 > 65 67 Se 0.29739491493303 0.54457227817515 0.39436635693091 78.960 > 67 68 Se 0.79739491493303 0.54457227817515 0.39436635693091 78.960 > 67 69 Se 0.29739491493303 0.95542772182485 0.89436635693091 78.960 > 69 70 Se 0.79739491493303 0.95542772182485 0.89436635693091 78.960 > 69 71 Se 0.18914644937195 0.29780943496033 0.34883004075386 78.960 > 71 72 Se 0.68914644937195 0.29780943496033 0.34883004075386 78.960 > 71 73 Se 0.08217545205626 0.37767238416868 0.47459645811032 78.960 > 73 74 Se 0.58217545205626 0.37767238416868 0.47459645811032 78.960 > 73 75 Se 0.41776967441065 0.36548334579927 0.73129198340535 78.960 > 75 76 Se 0.91776967441065 0.36548334579927 0.73129198340535 78.960 > 75 77 Se 0.07373240547173 0.33950758205097 0.20038861094993 78.960 > 77 78 Se 0.57373240547173 0.33950758205097 0.20038861094993 78.960 > 77 79 Se 0.39591136494946 0.94798279780516 0.59904220129339 78.960 > 79 80 Se 0.89591136494946 0.94798279780516 0.59904220129339 78.960 > 79 81 Se 0.07373240547173 0.16049241794902 0.70038861094993 78.960 > 81 82 Se 0.57373240547173 0.16049241794902 0.70038861094993 78.960 > 81 83 Se 0.31085355062805 0.79780943496033 0.15116995924614 78.960 > 83 84 Se 0.81085355062805 0.79780943496033 0.15116995924614 78.960 > 83 85 Se 0.25356929692724 0.68953405805636 0.95058516347168 78.960 > 85 86 Se 0.75356929692724 0.68953405805636 0.95058516347168 78.960 > 85 87 Se 0.08223032558935 0.86548334579927 0.76870801659465 78.960 > 87 88 Se 0.58223032558935 0.86548334579927 0.76870801659465 78.960 > 87 89 Se 0.41776967441065 0.13451665420073 0.23129198340536 78.960 > 89 90 Se 0.91776967441065 0.13451665420073 0.23129198340536 78.960 > 89 91 Se 0.45984521279188 0.57192670726672 0.32881502269680 78.960 > 91 92 Se 0.95984521279188 0.57192670726672 0.32881502269680 78.960 > 91 93 Se 0.10408863505054 0.05201720219484 0.40095779870661 78.960 > 93 94 Se 0.60408863505054 0.05201720219484 0.40095779870661 78.960 > 93 95 Se 0.08223032558935 0.63451665420073 0.26870801659464 78.960 > 95 96 Se 0.58223032558935 0.63451665420073 0.26870801659464 78.960 > 95 97 Se 0.42626759452827 0.66049241794903 0.79961138905007 78.960 > 97 98 Se 0.92626759452827 0.66049241794903 0.79961138905007 78.960 > 97 99 Se 0.20260508506697 0.04457227817515 0.10563364306909 78.960 > 99 100 Se 0.70260508506697 0.04457227817515 0.10563364306909 78.960 > 99 101 Se 0.27595929347948 0.67675981359469 0.24806551909180 78.960 > 101 102 Se 0.77595929347948 0.67675981359469 0.24806551909180 78.960 > 101 103 Se 0.27595929347948 0.82324018640531 0.74806551909180 78.960 > 103 104 Se 0.77595929347948 0.82324018640531 0.74806551909180 78.960 > 103 105 Se 0.04015478720812 0.07192670726672 0.17118497730320 78.960 > 105 106 Se 0.54015478720812 0.07192670726672 0.17118497730320 78.960 > 105 107 Se 0.10408863505054 0.44798279780516 0.90095779870661 78.960 > 107 108 Se 0.60408863505054 0.44798279780516 0.90095779870661 78.960 > 107 109 Se 0.18914644937195 0.20219056503967 0.84883004075386 78.960 > 109 110 Se 0.68914644937195 0.20219056503967 0.84883004075386 78.960 > 109 111 Se 0.22404070652052 0.32324018640531 0.75193448090820 78.960 > 111 112 Se 0.72404070652052 0.32324018640531 0.75193448090820 78.960 > 111 113 Se 0.49745142127840 0.81563571354465 0.43505620896221 78.960 > 113 114 Se 0.99745142127840 0.81563571354465 0.43505620896221 78.960 > 113 115 Se 0.47740193455388 0.28068979598856 0.38694021558654 78.960 > 115 116 Se 0.97740193455388 0.28068979598856 0.38694021558654 78.960 > 115 117 Se 0.00254857872160 0.31563571354465 0.06494379103779 78.960 > 117 118 Se 0.50254857872160 0.31563571354465 0.06494379103779 78.960 > 117 119 Se 0.24643070307276 0.18953405805636 0.54941483652832 78.960 > 119 120 Se 0.74643070307276 0.18953405805636 0.54941483652832 78.960 > 119 121 Se 0.45984521279188 0.92807329273328 0.82881502269680 78.960 > 121 122 Se 0.95984521279188 0.92807329273328 0.82881502269680 78.960 > 121 123 Se 0.49745142127840 0.68436428645535 0.93505620896221 78.960 > 123 124 Se 0.99745142127840 0.68436428645535 0.93505620896221 78.960 > 123 125 Se 0.24643070307276 0.31046594194364 0.04941483652832 78.960 > 125 126 Se 0.74643070307276 0.31046594194364 0.04941483652832 78.960 > 125 127 Se 0.41782454794374 0.62232761583132 0.52540354188968 78.960 > 127 128 Se 0.91782454794374 0.62232761583132 0.52540354188968 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7324854 0.0000000 -0.6423602 0.0000000 6.1338295 0.0000000 -0.6423767 0.0000000 10.8964381 -------------------------- Born effective charges -------------------------- 1 Rb 1.4075033 -0.0905581 -0.1141973 -0.0004411 1.6930409 0.1725147 0.0276090 0.0138551 1.4389100 2 Rb 1.4075033 -0.0905581 -0.1141973 -0.0004411 1.6930409 0.1725147 0.0276090 0.0138551 1.4389100 3 Rb 1.4075033 0.0905581 -0.1141973 0.0004411 1.6930409 -0.1725147 0.0276090 -0.0138551 1.4389100 4 Rb 1.4646550 -0.0468865 0.1731947 -0.1025412 1.5615293 -0.1702554 0.1054844 -0.1449032 0.8915117 5 Rb 1.4075033 0.0905581 -0.1141973 0.0004411 1.6930409 -0.1725147 0.0276090 -0.0138551 1.4389100 6 Rb 1.4646550 0.0468865 0.1731947 0.1025412 1.5615293 0.1702554 0.1054844 0.1449032 0.8915117 7 Rb 1.4646550 0.0468865 0.1731947 0.1025412 1.5615293 0.1702554 0.1054844 0.1449032 0.8915117 8 Rb 1.4646550 -0.0468865 0.1731947 -0.1025412 1.5615293 -0.1702554 0.1054844 -0.1449032 0.8915117 9 Ba 3.9581754 0.1003671 -0.0712483 0.2254991 2.4852758 0.6092242 0.0172246 0.3176958 2.7954710 10 Ba 3.9581754 -0.1003671 -0.0712483 -0.2254991 2.4852758 -0.6092242 0.0172246 -0.3176958 2.7954710 11 Ba 3.9581754 -0.1003671 -0.0712483 -0.2254991 2.4852758 -0.6092242 0.0172246 -0.3176958 2.7954710 12 Ba 3.9581754 0.1003671 -0.0712483 0.2254991 2.4852758 0.6092242 0.0172246 0.3176958 2.7954710 13 Nb 1.4534344 -0.3155639 -0.3499855 0.3228462 2.2005502 0.3724023 -0.9739850 0.4450004 3.4886644 14 Nb 1.4534344 0.3155639 -0.3499855 -0.3228462 2.2005502 -0.3724023 -0.9739850 -0.4450004 3.4886644 15 Nb 2.4355070 -0.8214389 -0.7581836 -0.1414514 1.4946508 -0.0180849 -0.7877734 -0.2001936 2.8475659 16 Nb 1.4534344 -0.3155639 -0.3499855 0.3228462 2.2005502 0.3724023 -0.9739850 0.4450004 3.4886644 17 Nb 2.4355070 0.8214389 -0.7581836 0.1414514 1.4946508 0.0180849 -0.7877734 0.2001936 2.8475659 18 Nb 2.4355070 0.8214389 -0.7581836 0.1414514 1.4946508 0.0180849 -0.7877734 0.2001936 2.8475659 19 Nb 1.4534344 0.3155639 -0.3499855 -0.3228462 2.2005502 -0.3724023 -0.9739850 -0.4450004 3.4886644 20 Nb 2.4355070 -0.8214389 -0.7581836 -0.1414514 1.4946508 -0.0180849 -0.7877734 -0.2001936 2.8475659 21 Se -0.3440151 -0.2356398 0.8751816 0.0576527 -0.9141036 0.3742687 1.4662556 0.2358300 0.7530617 22 Se -0.6128656 -0.8245531 0.8691632 -0.9597501 -0.6177088 -0.7312154 2.5800919 -1.8466449 -0.4025743 23 Se -1.0217393 0.3573973 0.3147043 0.5729665 -0.9958523 -0.4678782 0.1348778 -1.0774780 -2.6522197 24 Se -0.6128656 -0.8245531 0.8691632 -0.9597501 -0.6177088 -0.7312154 2.5800919 -1.8466449 -0.4025743 25 Se -2.6653907 0.8181087 0.7562072 0.6691982 -1.2760815 -0.1481562 1.2128650 -0.4674938 -1.0196735 26 Se -0.9990992 -0.0082779 0.2070493 -0.0562328 0.3156205 0.5878910 0.3260978 0.9889932 -0.3830396 27 Se -0.6610803 -0.0091553 0.1318148 -0.4083029 -1.9760834 -1.2167497 -0.1392727 -1.6531424 -1.9684974 28 Se -2.5706372 -0.3188312 0.7038451 -0.8683715 -2.0614162 0.4084602 0.3502688 0.3380559 -3.2675731 29 Se -1.0217393 -0.3573973 0.3147043 -0.5729665 -0.9958523 0.4678782 0.1348778 1.0774780 -2.6522197 30 Se -1.0217393 -0.3573973 0.3147043 -0.5729665 -0.9958523 0.4678782 0.1348778 1.0774780 -2.6522197 31 Se -0.5180461 -1.0341246 -1.2292254 -0.9115074 -0.4782959 0.0868566 -2.2996986 1.0245548 0.2340359 32 Se 1.5130035 0.8088578 -1.1617109 0.3539281 -0.5304216 0.2547419 -1.8863016 0.1273764 -1.1286301 33 Se -1.4617300 -0.4158719 -0.6143659 -0.4535351 -0.5748403 -0.6403647 -0.2764584 -0.4298134 0.1605476 34 Se -2.5706372 -0.3188312 0.7038451 -0.8683715 -2.0614162 0.4084602 0.3502688 0.3380559 -3.2675731 35 Se -2.5706372 0.3188312 0.7038451 0.8683715 -2.0614162 -0.4084602 0.3502688 -0.3380559 -3.2675731 36 Se -0.5180461 -1.0341246 -1.2292254 -0.9115074 -0.4782959 0.0868566 -2.2996986 1.0245548 0.2340359 37 Se -0.6128656 0.8245531 0.8691632 0.9597501 -0.6177088 0.7312154 2.5800919 1.8466449 -0.4025743 38 Se -1.3776752 -0.1662261 0.2677567 0.1725834 -0.3258637 0.1162587 0.1427147 0.4988553 -1.7875603 39 Se -0.3440151 0.2356398 0.8751816 -0.0576527 -0.9141036 -0.3742687 1.4662556 -0.2358300 0.7530617 40 Se -0.6610803 0.0091553 0.1318148 0.4083029 -1.9760834 1.2167497 -0.1392727 1.6531424 -1.9684974 41 Se -0.3440151 -0.2356398 0.8751816 0.0576527 -0.9141036 0.3742687 1.4662556 0.2358300 0.7530617 42 Se -0.5180461 1.0341246 -1.2292254 0.9115074 -0.4782959 -0.0868566 -2.2996986 -1.0245548 0.2340359 43 Se -2.6653907 -0.8181087 0.7562072 -0.6691982 -1.2760815 0.1481562 1.2128650 0.4674938 -1.0196735 44 Se -1.3776752 0.1662261 0.2677567 -0.1725834 -0.3258637 -0.1162587 0.1427147 -0.4988553 -1.7875603 45 Se -1.3776752 0.1662261 0.2677567 -0.1725834 -0.3258637 -0.1162587 0.1427147 -0.4988553 -1.7875603 46 Se 1.5130035 0.8088578 -1.1617109 0.3539281 -0.5304216 0.2547419 -1.8863016 0.1273764 -1.1286301 47 Se -0.6610803 0.0091553 0.1318148 0.4083029 -1.9760834 1.2167497 -0.1392727 1.6531424 -1.9684974 48 Se -1.3776752 -0.1662261 0.2677567 0.1725834 -0.3258637 0.1162587 0.1427147 0.4988553 -1.7875603 49 Se -0.3440151 0.2356398 0.8751816 -0.0576527 -0.9141036 -0.3742687 1.4662556 -0.2358300 0.7530617 50 Se -2.5706372 0.3188312 0.7038451 0.8683715 -2.0614162 -0.4084602 0.3502688 -0.3380559 -3.2675731 51 Se -0.9990992 0.0082779 0.2070493 0.0562328 0.3156205 -0.5878910 0.3260978 -0.9889932 -0.3830396 52 Se -0.9990992 -0.0082779 0.2070493 -0.0562328 0.3156205 0.5878910 0.3260978 0.9889932 -0.3830396 53 Se 1.5130035 -0.8088578 -1.1617109 -0.3539281 -0.5304216 -0.2547419 -1.8863016 -0.1273764 -1.1286301 54 Se -0.6610803 -0.0091553 0.1318148 -0.4083029 -1.9760834 -1.2167497 -0.1392727 -1.6531424 -1.9684974 55 Se -0.5180461 1.0341246 -1.2292254 0.9115074 -0.4782959 -0.0868566 -2.2996986 -1.0245548 0.2340359 56 Se -0.9990992 0.0082779 0.2070493 0.0562328 0.3156205 -0.5878910 0.3260978 -0.9889932 -0.3830396 57 Se -1.4617300 -0.4158719 -0.6143659 -0.4535351 -0.5748403 -0.6403647 -0.2764584 -0.4298134 0.1605476 58 Se -1.0217393 0.3573973 0.3147043 0.5729665 -0.9958523 -0.4678782 0.1348778 -1.0774780 -2.6522197 59 Se -1.4617300 0.4158719 -0.6143659 0.4535351 -0.5748403 0.6403647 -0.2764584 0.4298134 0.1605476 60 Se -2.6653907 0.8181087 0.7562072 0.6691982 -1.2760815 -0.1481562 1.2128650 -0.4674938 -1.0196735 61 Se 1.5130035 -0.8088578 -1.1617109 -0.3539281 -0.5304216 -0.2547419 -1.8863016 -0.1273764 -1.1286301 62 Se -1.4617300 0.4158719 -0.6143659 0.4535351 -0.5748403 0.6403647 -0.2764584 0.4298134 0.1605476 63 Se -2.6653907 -0.8181087 0.7562072 -0.6691982 -1.2760815 0.1481562 1.2128650 0.4674938 -1.0196735 64 Se -0.6128656 0.8245531 0.8691632 0.9597501 -0.6177088 0.7312154 2.5800919 1.8466449 -0.4025743 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 4 3 ] 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: 0.34, Number of G-points: 313, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 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 0.583 ( 0.000 0.000 0.000) 0.000 0.810 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.223 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.494 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.610 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 5.212 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.402 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.525 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.579 ( 0.000 0.000 0.000) 0.000 6.005 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.018 ( 0.000 0.000 0.000) 0.000 6.193 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.263 ( 0.000 0.000 0.000) 0.000 6.304 ( 0.000 0.000 0.000) 0.000 6.484 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.509 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 7.039 ( 0.000 0.000 0.000) 0.000 7.050 ( 0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.569 ( 0.000 0.000 0.000) 0.000 7.578 ( 0.000 0.000 0.000) 0.000 7.598 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 8.498 ( 0.000 0.000 0.000) 0.000 8.529 ( 0.000 0.000 0.000) 0.000 8.553 ( 0.000 0.000 0.000) 0.000 8.568 ( 0.000 0.000 0.000) 0.000 8.772 ( 0.000 0.000 0.000) 0.000 8.782 ( 0.000 0.000 0.000) 0.000 8.797 ( 0.000 0.000 0.000) 0.000 8.810 ( 0.000 0.000 0.000) 0.000 9.063 ( 0.000 0.000 0.000) 0.000 9.076 ( 0.000 0.000 0.000) 0.000 9.095 ( 0.000 0.000 0.000) 0.000 9.129 ( 0.000 0.000 0.000) 0.000 9.682 ( 0.000 0.000 0.000) 0.000 9.744 ( 0.000 0.000 0.000) 0.000 9.745 ( 0.000 0.000 0.000) 0.000 9.855 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 11.685 0.000 4.913) 12.676 0.265 ( 10.935 0.000 10.291) 15.016 0.628 ( 26.771 0.000 -8.418) 28.063 0.791 ( 11.681 0.000 -0.822) 11.710 0.827 ( -0.446 0.000 9.960) 9.970 0.850 ( 4.520 0.000 0.665) 4.569 0.909 ( 2.391 0.000 7.655) 8.019 0.911 ( 1.348 0.000 1.622) 2.109 0.937 ( 2.062 0.000 -11.516) 11.699 1.020 ( -2.257 0.000 -3.533) 4.193 1.044 ( -0.085 0.000 -3.748) 3.749 1.082 ( 0.523 0.000 1.314) 1.414 1.090 ( -0.581 0.000 -1.259) 1.386 1.179 ( -0.601 0.000 1.174) 1.319 1.201 ( 4.419 0.000 -1.850) 4.790 1.205 ( 1.932 0.000 1.295) 2.326 1.224 ( -2.133 0.000 3.123) 3.782 1.243 ( 2.233 0.000 -1.170) 2.521 1.283 ( 1.810 0.000 -6.023) 6.289 1.293 ( 0.529 0.000 0.374) 0.648 1.322 ( 0.839 0.000 1.719) 1.913 1.337 ( 2.377 0.000 -1.232) 2.677 1.358 ( -0.207 0.000 1.853) 1.864 1.420 ( 2.079 0.000 0.915) 2.272 1.446 ( -1.479 0.000 -2.016) 2.501 1.469 ( -1.172 0.000 0.906) 1.482 1.501 ( -0.665 0.000 -0.330) 0.743 1.536 ( -1.586 0.000 -0.224) 1.602 1.580 ( -0.715 0.000 1.227) 1.420 1.582 ( 2.430 0.000 1.046) 2.645 1.619 ( 2.686 0.000 -3.278) 4.238 1.622 ( 0.999 0.000 0.466) 1.102 1.670 ( 3.668 0.000 -0.037) 3.668 1.681 ( -1.352 0.000 5.338) 5.507 1.695 ( -0.607 0.000 3.706) 3.755 1.741 ( 0.482 0.000 -2.576) 2.621 1.770 ( -2.796 0.000 3.043) 4.133 1.782 ( -1.905 0.000 2.802) 3.388 1.843 ( 0.164 0.000 1.185) 1.196 1.854 ( -1.341 0.000 -2.714) 3.027 1.858 ( -0.987 0.000 0.646) 1.180 1.893 ( -3.114 0.000 2.821) 4.202 1.916 ( -2.797 0.000 -1.227) 3.054 1.986 ( 2.111 0.000 -1.124) 2.391 1.997 ( 1.623 0.000 0.809) 1.813 2.042 ( -1.304 0.000 2.815) 3.102 2.047 ( -1.386 0.000 -2.493) 2.852 2.057 ( 0.407 0.000 -0.774) 0.875 2.063 ( -2.113 0.000 4.439) 4.916 2.117 ( -1.240 0.000 -1.091) 1.652 2.131 ( -3.139 0.000 -2.658) 4.113 2.146 ( 2.099 0.000 -1.675) 2.685 2.212 ( -1.294 0.000 -2.695) 2.989 2.219 ( 2.335 0.000 -3.689) 4.366 2.234 ( 0.120 0.000 0.848) 0.856 2.274 ( -0.107 0.000 0.097) 0.144 2.307 ( 1.767 0.000 -0.402) 1.812 2.333 ( 4.207 0.000 2.559) 4.924 2.350 ( 2.266 0.000 -0.928) 2.449 2.422 ( 0.362 0.000 0.166) 0.399 2.439 ( -0.752 0.000 -0.462) 0.882 2.457 ( 0.245 0.000 -1.225) 1.249 2.468 ( 1.733 0.000 0.872) 1.940 2.473 ( 1.687 0.000 2.398) 2.933 2.544 ( 0.189 0.000 -0.805) 0.827 2.587 ( -0.594 0.000 0.848) 1.035 2.619 ( 0.733 0.000 -1.563) 1.727 2.661 ( -1.318 0.000 -0.801) 1.542 2.666 ( 2.818 0.000 -0.753) 2.917 2.701 ( -2.741 0.000 -4.242) 5.051 2.714 ( -1.279 0.000 0.780) 1.498 2.728 ( -0.735 0.000 -1.811) 1.954 2.758 ( -1.140 0.000 -0.012) 1.140 2.764 ( 2.193 0.000 0.073) 2.194 2.804 ( 0.912 0.000 1.571) 1.816 2.818 ( 0.312 0.000 3.803) 3.815 2.851 ( 1.144 0.000 -1.150) 1.622 2.855 ( 0.784 0.000 -0.091) 0.790 2.878 ( -0.889 0.000 1.491) 1.736 2.900 ( 1.110 0.000 2.966) 3.167 2.947 ( -0.241 0.000 3.852) 3.859 2.978 ( 0.373 0.000 -4.376) 4.392 2.985 ( -0.123 0.000 -1.364) 1.370 3.018 ( 0.790 0.000 -0.707) 1.060 3.052 ( 0.631 0.000 0.046) 0.633 3.057 ( -1.134 0.000 1.374) 1.781 3.096 ( -0.175 0.000 -1.579) 1.589 3.119 ( -0.885 0.000 -1.255) 1.536 3.143 ( 1.116 0.000 1.779) 2.100 3.183 ( 0.078 0.000 -1.599) 1.601 3.190 ( 1.104 0.000 -0.622) 1.267 3.204 ( 1.516 0.000 0.758) 1.695 3.252 ( -0.168 0.000 2.252) 2.258 3.264 ( -0.784 0.000 -2.053) 2.198 3.306 ( -0.077 0.000 -0.514) 0.520 3.325 ( -0.077 0.000 1.722) 1.724 3.327 ( -1.502 0.000 -1.091) 1.856 3.330 ( -0.429 0.000 -1.565) 1.623 3.358 ( 0.181 0.000 0.364) 0.407 3.382 ( -1.317 0.000 -0.596) 1.446 3.397 ( -0.678 0.000 1.185) 1.365 3.405 ( 0.732 0.000 -2.515) 2.619 3.440 ( -1.917 0.000 0.626) 2.017 3.466 ( -2.768 0.000 1.539) 3.167 3.545 ( -0.471 0.000 -0.524) 0.704 3.565 ( -0.925 0.000 1.944) 2.153 3.597 ( -0.102 0.000 0.284) 0.302 3.629 ( -0.249 0.000 -1.187) 1.213 3.649 ( 1.174 0.000 0.287) 1.209 3.658 ( 0.217 0.000 1.193) 1.213 3.662 ( 0.074 0.000 0.595) 0.599 3.707 ( -1.215 0.000 -0.411) 1.282 3.721 ( -1.394 0.000 -0.383) 1.446 3.804 ( 1.083 0.000 -4.552) 4.679 3.887 ( -0.629 0.000 0.595) 0.866 3.910 ( -0.308 0.000 0.139) 0.338 3.928 ( -1.319 0.000 0.294) 1.351 3.953 ( -1.637 0.000 -0.744) 1.798 4.015 ( -0.180 0.000 0.973) 0.990 4.019 ( -0.275 0.000 -0.815) 0.860 4.234 ( 0.219 0.000 0.005) 0.219 4.240 ( 0.502 0.000 0.044) 0.504 4.242 ( 0.209 0.000 0.100) 0.232 4.264 ( -0.336 0.000 0.659) 0.739 4.370 ( -0.173 0.000 -0.127) 0.215 4.393 ( -0.386 0.000 -0.157) 0.417 4.401 ( -0.474 0.000 -0.226) 0.525 4.411 ( -0.507 0.000 -0.048) 0.509 4.610 ( 0.071 0.000 0.814) 0.817 4.615 ( 0.282 0.000 0.302) 0.413 4.651 ( 0.259 0.000 -0.679) 0.727 4.656 ( 0.310 0.000 -2.396) 2.416 4.903 ( -0.274 0.000 -0.206) 0.342 4.905 ( -0.097 0.000 0.242) 0.260 4.910 ( 0.067 0.000 0.126) 0.143 4.934 ( 0.325 0.000 -0.269) 0.423 5.064 ( -0.184 0.000 0.531) 0.562 5.074 ( 0.260 0.000 -0.018) 0.260 5.086 ( -0.121 0.000 -0.185) 0.221 5.107 ( -0.097 0.000 0.243) 0.261 5.204 ( -0.642 0.000 -0.040) 0.643 5.221 ( -0.389 0.000 0.169) 0.424 5.230 ( -0.506 0.000 0.068) 0.510 5.249 ( -0.263 0.000 -0.197) 0.329 5.383 ( -1.368 0.000 0.183) 1.380 5.392 ( -1.022 0.000 -0.565) 1.168 5.414 ( -0.485 0.000 -0.148) 0.507 5.420 ( -0.709 0.000 0.264) 0.756 5.522 ( -0.175 0.000 -0.261) 0.314 5.539 ( 0.172 0.000 -0.266) 0.316 5.569 ( -0.061 0.000 0.127) 0.141 5.578 ( -0.183 0.000 0.335) 0.382 6.025 ( 1.523 0.000 -0.475) 1.595 6.028 ( 1.908 0.000 0.349) 1.939 6.033 ( 1.281 0.000 0.145) 1.289 6.033 ( 1.654 0.000 -0.295) 1.680 6.192 ( -0.208 0.000 0.894) 0.918 6.195 ( -0.210 0.000 1.115) 1.135 6.261 ( -0.142 0.000 0.141) 0.200 6.291 ( -1.129 0.000 0.048) 1.130 6.477 ( -0.540 0.000 0.006) 0.540 6.489 ( -0.841 0.000 0.700) 1.094 6.490 ( -0.821 0.000 -0.447) 0.935 6.500 ( -0.780 0.000 -0.132) 0.791 6.988 ( 0.048 0.000 -0.098) 0.109 7.043 ( 0.347 0.000 -0.374) 0.510 7.053 ( -1.614 0.000 0.399) 1.663 7.071 ( 0.468 0.000 -1.202) 1.290 7.218 ( -0.147 0.000 -0.503) 0.524 7.223 ( -0.063 0.000 -0.171) 0.183 7.248 ( -0.273 0.000 0.268) 0.383 7.288 ( 0.719 0.000 -0.262) 0.765 7.562 ( -0.600 0.000 -0.055) 0.603 7.572 ( -0.485 0.000 -0.508) 0.703 7.599 ( -0.047 0.000 0.107) 0.117 7.618 ( -0.038 0.000 0.473) 0.474 8.503 ( 0.456 0.000 -0.001) 0.456 8.530 ( 0.016 0.000 0.015) 0.022 8.564 ( 0.624 0.000 -0.560) 0.838 8.572 ( 0.349 0.000 0.237) 0.422 8.773 ( -1.683 0.000 0.168) 1.691 8.793 ( 0.695 0.000 0.759) 1.029 8.811 ( -0.551 0.000 -0.351) 0.654 8.813 ( 0.064 0.000 0.017) 0.066 9.069 ( 0.496 0.000 0.509) 0.711 9.071 ( -0.279 0.000 0.004) 0.279 9.148 ( 1.668 0.000 0.755) 1.831 9.241 ( 0.625 0.000 -9.216) 9.237 9.683 ( -0.016 0.000 0.863) 0.864 9.716 ( -1.549 0.000 -1.102) 1.901 9.767 ( -0.040 0.000 3.511) 3.511 9.836 ( -1.582 0.000 -0.502) 1.660 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 7.542 0.000 7.611) 10.714 0.518 ( 11.313 0.000 2.717) 11.635 0.839 ( -1.859 0.000 4.534) 4.900 0.847 ( -0.106 0.000 0.334) 0.350 0.885 ( 2.209 0.000 -0.605) 2.290 0.898 ( -2.208 0.000 0.430) 2.249 0.943 ( 0.336 0.000 -0.718) 0.793 0.960 ( -1.093 0.000 -1.618) 1.952 1.011 ( 4.724 0.000 -3.983) 6.179 1.015 ( -3.890 0.000 -0.792) 3.969 1.072 ( 5.346 0.000 -1.193) 5.477 1.142 ( 5.609 0.000 -5.212) 7.657 1.151 ( 5.276 0.000 -1.951) 5.625 1.198 ( -0.771 0.000 4.182) 4.253 1.212 ( 0.795 0.000 0.802) 1.129 1.237 ( -2.114 0.000 0.399) 2.151 1.260 ( 1.980 0.000 2.878) 3.493 1.261 ( 7.380 0.000 -2.540) 7.804 1.309 ( 1.320 0.000 -2.117) 2.495 1.331 ( 1.687 0.000 -0.439) 1.743 1.360 ( -1.274 0.000 2.304) 2.633 1.405 ( 3.907 0.000 6.589) 7.660 1.406 ( 0.393 0.000 -3.323) 3.346 1.454 ( 5.770 0.000 -3.235) 6.615 1.465 ( -1.126 0.000 -0.988) 1.498 1.492 ( -3.520 0.000 1.258) 3.738 1.499 ( 4.151 0.000 -1.764) 4.511 1.521 ( 5.405 0.000 -0.349) 5.416 1.558 ( 2.218 0.000 -1.195) 2.519 1.597 ( -0.552 0.000 -2.376) 2.440 1.610 ( -1.889 0.000 1.710) 2.548 1.658 ( -1.734 0.000 0.364) 1.771 1.663 ( -2.106 0.000 3.357) 3.963 1.674 ( 1.355 0.000 1.968) 2.390 1.712 ( -1.035 0.000 1.787) 2.065 1.736 ( 1.097 0.000 -3.567) 3.732 1.766 ( 3.328 0.000 0.247) 3.337 1.804 ( 1.235 0.000 4.136) 4.317 1.817 ( -1.348 0.000 -4.385) 4.588 1.832 ( -1.068 0.000 2.429) 2.654 1.872 ( 2.829 0.000 0.487) 2.871 1.881 ( 2.405 0.000 -1.121) 2.653 1.907 ( -0.187 0.000 0.556) 0.586 1.960 ( -3.456 0.000 0.342) 3.473 1.994 ( -0.343 0.000 -1.344) 1.387 2.018 ( -0.341 0.000 -0.302) 0.456 2.029 ( -0.739 0.000 -1.788) 1.935 2.044 ( -0.755 0.000 2.101) 2.233 2.053 ( -0.148 0.000 -0.136) 0.201 2.074 ( -1.506 0.000 -0.914) 1.762 2.129 ( 1.326 0.000 2.153) 2.529 2.159 ( -2.729 0.000 2.834) 3.934 2.183 ( 0.824 0.000 -1.985) 2.149 2.208 ( -1.478 0.000 1.315) 1.979 2.267 ( -0.993 0.000 0.117) 1.000 2.269 ( -0.270 0.000 0.087) 0.284 2.311 ( 1.178 0.000 -5.382) 5.509 2.354 ( -4.084 0.000 1.527) 4.360 2.383 ( 0.679 0.000 0.034) 0.680 2.412 ( -3.015 0.000 -0.883) 3.141 2.435 ( 1.683 0.000 -0.584) 1.782 2.436 ( 1.418 0.000 0.077) 1.420 2.484 ( -0.345 0.000 -0.320) 0.470 2.534 ( 2.159 0.000 0.985) 2.373 2.563 ( 1.990 0.000 -2.872) 3.494 2.572 ( -2.105 0.000 -3.087) 3.736 2.583 ( -1.993 0.000 0.372) 2.027 2.640 ( 1.111 0.000 4.157) 4.303 2.683 ( 0.102 0.000 -2.092) 2.095 2.694 ( -1.497 0.000 3.771) 4.057 2.699 ( 1.119 0.000 -0.029) 1.119 2.737 ( 1.591 0.000 0.586) 1.696 2.777 ( 1.804 0.000 2.322) 2.940 2.804 ( -1.707 0.000 -2.840) 3.314 2.829 ( 0.186 0.000 0.236) 0.300 2.850 ( 3.263 0.000 -1.239) 3.490 2.864 ( 2.429 0.000 -2.063) 3.187 2.867 ( 1.046 0.000 -0.984) 1.436 2.886 ( 0.184 0.000 2.062) 2.070 2.925 ( 0.604 0.000 1.528) 1.643 2.954 ( 0.138 0.000 1.337) 1.344 2.970 ( -1.377 0.000 1.287) 1.884 2.977 ( -0.536 0.000 -0.634) 0.830 3.015 ( 0.209 0.000 -0.711) 0.741 3.057 ( 0.323 0.000 1.441) 1.476 3.076 ( 1.905 0.000 1.416) 2.374 3.086 ( 1.015 0.000 -3.718) 3.854 3.099 ( -0.640 0.000 -1.541) 1.669 3.191 ( 1.182 0.000 -1.732) 2.097 3.197 ( 2.807 0.000 0.141) 2.811 3.211 ( -0.555 0.000 -0.152) 0.575 3.211 ( 0.842 0.000 -0.183) 0.862 3.247 ( -0.372 0.000 -0.676) 0.772 3.257 ( -1.278 0.000 0.183) 1.291 3.289 ( -0.951 0.000 0.701) 1.182 3.298 ( -0.183 0.000 -1.211) 1.225 3.315 ( -0.644 0.000 0.235) 0.685 3.323 ( 0.312 0.000 -1.587) 1.618 3.343 ( -2.104 0.000 0.267) 2.121 3.375 ( -1.921 0.000 1.003) 2.167 3.384 ( 1.316 0.000 1.113) 1.724 3.404 ( -1.775 0.000 1.936) 2.627 3.417 ( -1.027 0.000 0.444) 1.119 3.418 ( 0.828 0.000 -0.324) 0.889 3.532 ( -0.733 0.000 1.578) 1.740 3.549 ( -0.794 0.000 1.359) 1.574 3.588 ( -1.039 0.000 -0.186) 1.055 3.604 ( -0.811 0.000 -1.255) 1.494 3.633 ( -2.005 0.000 -0.243) 2.019 3.652 ( -0.585 0.000 -0.369) 0.692 3.692 ( 1.287 0.000 0.278) 1.317 3.700 ( 0.192 0.000 -1.057) 1.074 3.702 ( -0.146 0.000 1.049) 1.059 3.803 ( -0.341 0.000 -1.424) 1.465 3.876 ( -0.422 0.000 0.571) 0.711 3.891 ( -1.834 0.000 0.295) 1.858 3.905 ( -0.137 0.000 0.342) 0.368 3.910 ( -1.846 0.000 -0.009) 1.846 4.008 ( -0.296 0.000 -0.346) 0.455 4.014 ( -0.211 0.000 -0.183) 0.279 4.238 ( 0.082 0.000 0.006) 0.082 4.247 ( 0.014 0.000 0.053) 0.055 4.247 ( 0.242 0.000 0.100) 0.262 4.257 ( -0.338 0.000 0.015) 0.338 4.368 ( 0.086 0.000 -0.058) 0.104 4.383 ( -0.445 0.000 -0.417) 0.609 4.390 ( -0.468 0.000 0.288) 0.549 4.398 ( -0.658 0.000 -0.070) 0.662 4.613 ( -0.021 0.000 0.475) 0.475 4.620 ( 0.080 0.000 0.561) 0.567 4.655 ( 0.207 0.000 -0.525) 0.564 4.656 ( 0.152 0.000 -1.149) 1.159 4.896 ( -0.340 0.000 -0.119) 0.360 4.904 ( -0.055 0.000 0.201) 0.208 4.912 ( 0.119 0.000 0.106) 0.159 4.939 ( 0.226 0.000 -0.228) 0.321 5.062 ( -0.104 0.000 0.244) 0.266 5.079 ( 0.188 0.000 0.047) 0.194 5.082 ( -0.130 0.000 -0.195) 0.234 5.105 ( -0.179 0.000 0.153) 0.236 5.190 ( -0.584 0.000 0.006) 0.584 5.210 ( -0.524 0.000 0.185) 0.556 5.218 ( -0.595 0.000 0.038) 0.596 5.242 ( -0.321 0.000 -0.179) 0.367 5.353 ( -1.160 0.000 0.109) 1.165 5.364 ( -1.162 0.000 -0.407) 1.231 5.400 ( -0.642 0.000 -0.149) 0.659 5.407 ( -0.459 0.000 0.282) 0.539 5.517 ( -0.172 0.000 -0.261) 0.313 5.541 ( 0.016 0.000 -0.197) 0.198 5.568 ( -0.088 0.000 0.037) 0.095 5.573 ( -0.353 0.000 0.369) 0.510 6.058 ( 1.282 0.000 -0.340) 1.327 6.064 ( 1.442 0.000 0.214) 1.458 6.067 ( 1.274 0.000 -0.308) 1.311 6.073 ( 1.728 0.000 0.274) 1.749 6.192 ( 0.108 0.000 0.720) 0.728 6.198 ( 0.351 0.000 0.055) 0.356 6.258 ( -0.215 0.000 0.282) 0.354 6.267 ( -0.813 0.000 -0.151) 0.826 6.465 ( -0.535 0.000 0.015) 0.536 6.470 ( -0.808 0.000 -0.362) 0.885 6.472 ( -0.714 0.000 0.394) 0.816 6.479 ( -0.907 0.000 -0.106) 0.913 6.989 ( 0.168 0.000 -0.144) 0.221 7.018 ( -1.471 0.000 0.239) 1.490 7.048 ( 0.236 0.000 -0.217) 0.321 7.078 ( 0.306 0.000 -0.273) 0.410 7.215 ( -0.091 0.000 -0.035) 0.097 7.220 ( -0.101 0.000 -0.115) 0.153 7.244 ( -0.099 0.000 0.144) 0.175 7.301 ( 0.499 0.000 -0.082) 0.506 7.546 ( -0.747 0.000 -0.110) 0.755 7.558 ( -0.562 0.000 -0.495) 0.749 7.595 ( -0.240 0.000 0.091) 0.257 7.622 ( 0.224 0.000 0.499) 0.547 8.513 ( 0.409 0.000 -0.046) 0.412 8.529 ( -0.062 0.000 -0.044) 0.076 8.576 ( 0.521 0.000 -0.060) 0.524 8.581 ( 0.382 0.000 0.294) 0.482 8.738 ( -1.318 0.000 -0.283) 1.348 8.787 ( -1.260 0.000 -0.768) 1.476 8.804 ( -0.012 0.000 0.874) 0.874 8.809 ( -0.291 0.000 0.104) 0.309 9.071 ( 0.273 0.000 -0.112) 0.295 9.083 ( 0.521 0.000 0.559) 0.764 9.195 ( 2.044 0.000 0.734) 2.171 9.232 ( 0.144 0.000 -3.170) 3.173 9.683 ( -1.069 0.000 -0.938) 1.423 9.689 ( 0.409 0.000 1.125) 1.197 9.770 ( -0.248 0.000 1.523) 1.543 9.795 ( -1.825 0.000 -0.849) 2.013 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.752 ( -0.000 0.000 0.000) 0.000 0.859 ( 0.000 0.000 -0.000) 0.000 0.885 ( 0.000 0.000 0.000) 0.000 0.890 ( -0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 -0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.115 ( 0.000 0.000 -0.000) 0.000 1.183 ( -0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 -0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.227 ( -0.000 0.000 -0.000) 0.000 1.314 ( -0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 -0.000) 0.000 1.344 ( -0.000 0.000 -0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.389 ( -0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 -0.000) 0.000 1.461 ( -0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.503 ( -0.000 0.000 -0.000) 0.000 1.552 ( 0.000 0.000 -0.000) 0.000 1.557 ( -0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.660 ( -0.000 0.000 -0.000) 0.000 1.688 ( 0.000 0.000 -0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.769 ( -0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 -0.000) 0.000 1.820 ( 0.000 0.000 -0.000) 0.000 1.822 ( -0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 -0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 -0.000) 0.000 1.999 ( 0.000 0.000 -0.000) 0.000 2.009 ( -0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 -0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.131 ( -0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.175 ( -0.000 0.000 -0.000) 0.000 2.179 ( -0.000 0.000 -0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 -0.000) 0.000 2.323 ( 0.000 0.000 -0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 -0.000) 0.000 2.456 ( 0.000 0.000 -0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 -0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 -0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 -0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.815 ( -0.000 0.000 -0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 -0.000) 0.000 2.928 ( 0.000 0.000 -0.000) 0.000 2.956 ( 0.000 0.000 -0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.081 ( -0.000 0.000 -0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 -0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 -0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 -0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 -0.000) 0.000 3.292 ( -0.000 0.000 -0.000) 0.000 3.304 ( -0.000 0.000 0.000) 0.000 3.312 ( -0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 -0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.408 ( -0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 -0.000) 0.000 3.525 ( 0.000 0.000 -0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 -0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 -0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 -0.000) 0.000 3.889 ( 0.000 0.000 -0.000) 0.000 3.905 ( 0.000 0.000 -0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 -0.000) 0.000 4.239 ( 0.000 0.000 -0.000) 0.000 4.245 ( 0.000 0.000 -0.000) 0.000 4.250 ( 0.000 0.000 -0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.388 ( -0.000 0.000 0.000) 0.000 4.613 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 -0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.204 ( 0.000 0.000 0.000) 0.000 5.210 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 0.000 -0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.393 ( 0.000 0.000 0.000) 0.000 5.403 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 -0.000) 0.000 5.540 ( 0.000 0.000 -0.000) 0.000 5.567 ( -0.000 0.000 0.000) 0.000 5.568 ( 0.000 0.000 -0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 -0.000) 0.000 6.084 ( 0.000 0.000 -0.000) 0.000 6.091 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 -0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.458 ( 0.000 0.000 0.000) 0.000 6.460 ( 0.000 0.000 -0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.468 ( 0.000 0.000 0.000) 0.000 6.994 ( -0.000 0.000 0.000) 0.000 6.998 ( 0.000 0.000 0.000) 0.000 7.051 ( 0.000 0.000 -0.000) 0.000 7.081 ( 0.000 0.000 -0.000) 0.000 7.214 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 -0.000) 0.000 7.244 ( 0.000 0.000 -0.000) 0.000 7.307 ( 0.000 0.000 0.000) 0.000 7.537 ( 0.000 0.000 -0.000) 0.000 7.551 ( 0.000 0.000 -0.000) 0.000 7.592 ( 0.000 0.000 -0.000) 0.000 7.625 ( 0.000 0.000 -0.000) 0.000 8.518 ( 0.000 0.000 0.000) 0.000 8.528 ( 0.000 0.000 -0.000) 0.000 8.582 ( 0.000 0.000 -0.000) 0.000 8.586 ( 0.000 0.000 0.000) 0.000 8.723 ( 0.000 0.000 0.000) 0.000 8.769 ( 0.000 0.000 -0.000) 0.000 8.802 ( 0.000 0.000 -0.000) 0.000 8.807 ( 0.000 0.000 0.000) 0.000 9.076 ( 0.000 0.000 -0.000) 0.000 9.090 ( 0.000 0.000 0.000) 0.000 9.220 ( 0.000 0.000 -0.000) 0.000 9.230 ( 0.000 0.000 -0.000) 0.000 9.670 ( 0.000 0.000 0.000) 0.000 9.699 ( 0.000 0.000 0.000) 0.000 9.769 ( 0.000 0.000 0.000) 0.000 9.769 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/30) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 0.000 11.388 0.000) 11.388 0.269 ( 0.000 14.548 0.000) 14.548 0.409 ( 0.000 17.467 0.000) 17.467 0.564 ( 0.000 0.796 0.000) 0.796 0.731 ( 0.000 -9.474 0.000) 9.474 0.811 ( 0.000 -0.413 0.000) 0.413 0.819 ( 0.000 -0.446 0.000) 0.446 0.911 ( 0.000 0.384 0.000) 0.384 0.974 ( 0.000 1.606 0.000) 1.606 1.026 ( 0.000 -3.537 0.000) 3.537 1.046 ( 0.000 -2.518 0.000) 2.518 1.074 ( 0.000 0.623 0.000) 0.623 1.086 ( 0.000 -5.948 0.000) 5.948 1.096 ( 0.000 0.186 0.000) 0.186 1.150 ( 0.000 -0.607 0.000) 0.607 1.164 ( 0.000 -0.224 0.000) 0.224 1.225 ( 0.000 0.164 0.000) 0.164 1.248 ( 0.000 2.189 0.000) 2.189 1.265 ( 0.000 0.180 0.000) 0.180 1.282 ( 0.000 -0.369 0.000) 0.369 1.293 ( 0.000 -3.815 0.000) 3.815 1.346 ( 0.000 -1.794 0.000) 1.794 1.372 ( 0.000 4.550 0.000) 4.550 1.436 ( 0.000 -0.358 0.000) 0.358 1.450 ( 0.000 0.142 0.000) 0.142 1.476 ( 0.000 -0.533 0.000) 0.533 1.504 ( 0.000 1.114 0.000) 1.114 1.552 ( 0.000 -0.742 0.000) 0.742 1.558 ( 0.000 -1.878 0.000) 1.878 1.565 ( 0.000 -2.123 0.000) 2.123 1.578 ( 0.000 1.499 0.000) 1.499 1.615 ( 0.000 -0.449 0.000) 0.449 1.657 ( 0.000 1.284 0.000) 1.284 1.680 ( 0.000 0.193 0.000) 0.193 1.721 ( 0.000 1.234 0.000) 1.234 1.737 ( 0.000 0.053 0.000) 0.053 1.785 ( 0.000 -0.621 0.000) 0.621 1.821 ( 0.000 -0.865 0.000) 0.865 1.831 ( 0.000 1.083 0.000) 1.083 1.844 ( 0.000 0.073 0.000) 0.073 1.879 ( 0.000 -0.555 0.000) 0.555 1.912 ( 0.000 0.126 0.000) 0.126 1.955 ( 0.000 1.850 0.000) 1.850 1.983 ( 0.000 1.821 0.000) 1.821 1.993 ( 0.000 -1.137 0.000) 1.137 2.006 ( 0.000 1.934 0.000) 1.934 2.024 ( 0.000 -2.022 0.000) 2.022 2.057 ( 0.000 1.016 0.000) 1.016 2.112 ( 0.000 0.154 0.000) 0.154 2.123 ( 0.000 0.632 0.000) 0.632 2.139 ( 0.000 -1.227 0.000) 1.227 2.193 ( 0.000 -0.587 0.000) 0.587 2.197 ( 0.000 0.976 0.000) 0.976 2.213 ( 0.000 -0.000 0.000) 0.000 2.221 ( 0.000 -0.801 0.000) 0.801 2.238 ( 0.000 -0.913 0.000) 0.913 2.259 ( 0.000 -0.753 0.000) 0.753 2.291 ( 0.000 0.960 0.000) 0.960 2.337 ( 0.000 0.893 0.000) 0.893 2.383 ( 0.000 -2.442 0.000) 2.442 2.414 ( 0.000 -0.578 0.000) 0.578 2.415 ( 0.000 -0.973 0.000) 0.973 2.476 ( 0.000 1.229 0.000) 1.229 2.479 ( 0.000 0.870 0.000) 0.870 2.519 ( 0.000 3.265 0.000) 3.265 2.577 ( 0.000 2.313 0.000) 2.313 2.649 ( 0.000 -1.948 0.000) 1.948 2.669 ( 0.000 3.383 0.000) 3.383 2.690 ( 0.000 -0.095 0.000) 0.095 2.722 ( 0.000 -1.900 0.000) 1.900 2.732 ( 0.000 -0.687 0.000) 0.687 2.736 ( 0.000 -1.825 0.000) 1.825 2.737 ( 0.000 0.936 0.000) 0.936 2.759 ( 0.000 -1.798 0.000) 1.798 2.768 ( 0.000 -1.659 0.000) 1.659 2.847 ( 0.000 -0.579 0.000) 0.579 2.850 ( 0.000 0.432 0.000) 0.432 2.860 ( 0.000 -1.396 0.000) 1.396 2.894 ( 0.000 0.223 0.000) 0.223 2.896 ( 0.000 2.660 0.000) 2.660 2.943 ( 0.000 -0.099 0.000) 0.099 2.983 ( 0.000 0.199 0.000) 0.199 3.002 ( 0.000 1.482 0.000) 1.482 3.029 ( 0.000 -0.914 0.000) 0.914 3.078 ( 0.000 2.328 0.000) 2.328 3.083 ( 0.000 -1.340 0.000) 1.340 3.099 ( 0.000 -1.107 0.000) 1.107 3.127 ( 0.000 -0.133 0.000) 0.133 3.147 ( 0.000 0.529 0.000) 0.529 3.170 ( 0.000 -0.594 0.000) 0.594 3.193 ( 0.000 0.615 0.000) 0.615 3.217 ( 0.000 -0.900 0.000) 0.900 3.259 ( 0.000 0.830 0.000) 0.830 3.276 ( 0.000 0.420 0.000) 0.420 3.299 ( 0.000 0.369 0.000) 0.369 3.309 ( 0.000 0.825 0.000) 0.825 3.317 ( 0.000 -1.561 0.000) 1.561 3.355 ( 0.000 -0.084 0.000) 0.084 3.362 ( 0.000 -0.990 0.000) 0.990 3.363 ( 0.000 -0.372 0.000) 0.372 3.405 ( 0.000 0.514 0.000) 0.514 3.409 ( 0.000 0.506 0.000) 0.506 3.473 ( 0.000 0.366 0.000) 0.366 3.492 ( 0.000 -0.557 0.000) 0.557 3.545 ( 0.000 0.358 0.000) 0.358 3.565 ( 0.000 1.652 0.000) 1.652 3.580 ( 0.000 -1.525 0.000) 1.525 3.622 ( 0.000 -0.113 0.000) 0.113 3.650 ( 0.000 -0.080 0.000) 0.080 3.652 ( 0.000 -0.486 0.000) 0.486 3.664 ( 0.000 0.026 0.000) 0.026 3.671 ( 0.000 -0.125 0.000) 0.125 3.726 ( 0.000 0.044 0.000) 0.044 3.736 ( 0.000 -0.347 0.000) 0.347 3.899 ( 0.000 0.348 0.000) 0.348 3.911 ( 0.000 -0.264 0.000) 0.264 3.947 ( 0.000 0.630 0.000) 0.630 3.965 ( 0.000 -0.072 0.000) 0.072 4.009 ( 0.000 0.021 0.000) 0.021 4.020 ( 0.000 -0.394 0.000) 0.394 4.232 ( 0.000 -0.009 0.000) 0.009 4.233 ( 0.000 -0.054 0.000) 0.054 4.241 ( 0.000 0.159 0.000) 0.159 4.247 ( 0.000 -0.142 0.000) 0.142 4.377 ( 0.000 0.442 0.000) 0.442 4.397 ( 0.000 -0.427 0.000) 0.427 4.402 ( 0.000 0.397 0.000) 0.397 4.415 ( 0.000 -0.185 0.000) 0.185 4.610 ( 0.000 -0.023 0.000) 0.023 4.611 ( 0.000 -0.054 0.000) 0.054 4.643 ( 0.000 0.114 0.000) 0.114 4.648 ( 0.000 -0.088 0.000) 0.088 4.906 ( 0.000 0.041 0.000) 0.041 4.906 ( 0.000 0.037 0.000) 0.037 4.923 ( 0.000 0.076 0.000) 0.076 4.928 ( 0.000 -0.158 0.000) 0.158 5.062 ( 0.000 0.250 0.000) 0.250 5.069 ( 0.000 -0.083 0.000) 0.083 5.092 ( 0.000 0.328 0.000) 0.328 5.105 ( 0.000 -0.266 0.000) 0.266 5.223 ( 0.000 -0.105 0.000) 0.105 5.224 ( 0.000 -0.206 0.000) 0.206 5.240 ( 0.000 0.257 0.000) 0.257 5.242 ( 0.000 0.099 0.000) 0.099 5.400 ( 0.000 0.051 0.000) 0.051 5.402 ( 0.000 -0.039 0.000) 0.039 5.423 ( 0.000 0.069 0.000) 0.069 5.428 ( 0.000 -0.096 0.000) 0.096 5.527 ( 0.000 0.199 0.000) 0.199 5.535 ( 0.000 -0.177 0.000) 0.177 5.571 ( 0.000 0.190 0.000) 0.190 5.579 ( 0.000 -0.143 0.000) 0.143 6.008 ( 0.000 0.030 0.000) 0.030 6.011 ( 0.000 0.189 0.000) 0.189 6.012 ( 0.000 -0.144 0.000) 0.144 6.017 ( 0.000 -0.100 0.000) 0.100 6.193 ( 0.000 -0.004 0.000) 0.004 6.193 ( 0.000 -0.017 0.000) 0.017 6.270 ( 0.000 0.738 0.000) 0.738 6.301 ( 0.000 -0.588 0.000) 0.588 6.485 ( 0.000 0.123 0.000) 0.123 6.492 ( 0.000 -0.256 0.000) 0.256 6.505 ( 0.000 -0.023 0.000) 0.023 6.508 ( 0.000 -0.071 0.000) 0.071 7.024 ( 0.000 0.393 0.000) 0.393 7.042 ( 0.000 0.380 0.000) 0.380 7.046 ( 0.000 -0.411 0.000) 0.411 7.064 ( 0.000 -0.730 0.000) 0.730 7.221 ( 0.000 0.102 0.000) 0.102 7.224 ( 0.000 -0.007 0.000) 0.007 7.259 ( 0.000 0.352 0.000) 0.352 7.275 ( 0.000 -0.348 0.000) 0.348 7.571 ( 0.000 0.238 0.000) 0.238 7.578 ( 0.000 -0.043 0.000) 0.043 7.602 ( 0.000 0.212 0.000) 0.212 7.615 ( 0.000 -0.340 0.000) 0.340 8.530 ( 0.000 0.190 0.000) 0.190 8.544 ( 0.000 -0.350 0.000) 0.350 8.557 ( 0.000 0.434 0.000) 0.434 8.567 ( 0.000 -0.043 0.000) 0.043 8.775 ( 0.000 0.321 0.000) 0.321 8.786 ( 0.000 0.403 0.000) 0.403 8.793 ( 0.000 -0.454 0.000) 0.454 8.806 ( 0.000 -0.451 0.000) 0.451 9.069 ( 0.000 0.581 0.000) 0.581 9.091 ( 0.000 -0.406 0.000) 0.406 9.128 ( 0.000 0.016 0.000) 0.016 9.129 ( 0.000 -0.009 0.000) 0.009 9.738 ( 0.000 -0.330 0.000) 0.330 9.741 ( 0.000 -0.258 0.000) 0.258 9.784 ( 0.000 1.588 0.000) 1.588 9.844 ( 0.000 -1.194 0.000) 1.194 ======================= Grid point 8 (6/30) ======================= q-point: ( 0.17 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 6.373 10.074 -1.245) 11.985 0.469 ( 7.938 13.041 7.512) 17.015 0.680 ( 20.317 4.583 -5.771) 21.612 0.720 ( 5.370 -8.186 -1.138) 9.856 0.798 ( 10.208 -0.963 -1.154) 10.318 0.836 ( 3.208 -1.154 1.580) 3.758 0.869 ( 2.955 -1.308 6.500) 7.259 0.927 ( 0.027 0.864 8.675) 8.718 0.967 ( -0.151 1.043 -5.233) 5.338 1.033 ( 1.110 -1.582 -2.460) 3.128 1.042 ( -0.378 1.503 -0.520) 1.634 1.073 ( -0.660 -0.226 -1.665) 1.805 1.096 ( 3.684 0.093 -6.057) 7.090 1.146 ( 0.555 -2.529 2.594) 3.665 1.162 ( 1.021 -3.646 -0.902) 3.892 1.172 ( 3.693 -3.136 -0.356) 4.858 1.216 ( -0.937 -1.493 -0.858) 1.961 1.255 ( -0.089 1.472 0.930) 1.743 1.275 ( 0.025 -2.104 1.073) 2.362 1.281 ( 1.343 0.221 -3.206) 3.483 1.308 ( 1.957 1.090 0.490) 2.293 1.355 ( 0.898 -0.085 1.751) 1.969 1.391 ( 1.606 2.576 -0.278) 3.049 1.438 ( 1.324 1.345 -1.166) 2.219 1.453 ( 0.032 0.545 -0.238) 0.596 1.469 ( -0.351 -0.522 0.824) 1.037 1.490 ( -0.802 -0.492 -0.814) 1.244 1.534 ( -1.287 0.208 1.087) 1.697 1.566 ( 0.478 -1.322 -0.529) 1.502 1.574 ( -0.877 -0.943 1.081) 1.681 1.584 ( 1.775 -1.592 -0.130) 2.388 1.620 ( 1.572 -1.393 -0.559) 2.174 1.675 ( 2.475 0.996 -0.766) 2.776 1.696 ( 0.585 0.601 2.449) 2.588 1.713 ( -1.491 1.631 2.666) 3.463 1.743 ( 0.698 0.345 -0.550) 0.954 1.760 ( -3.934 -0.823 0.233) 4.026 1.795 ( -2.643 1.149 2.147) 3.594 1.812 ( 1.108 -1.178 3.050) 3.453 1.832 ( -1.077 -1.524 -0.409) 1.910 1.882 ( -1.082 0.675 -2.469) 2.779 1.910 ( -0.628 -0.117 2.956) 3.025 1.932 ( -3.139 2.213 -0.553) 3.880 1.982 ( 0.247 0.696 -0.635) 0.974 1.989 ( 0.358 -1.779 -1.163) 2.156 2.029 ( 1.251 -0.006 -0.763) 1.465 2.032 ( -0.448 -0.657 3.721) 3.805 2.067 ( -0.712 -0.818 0.675) 1.278 2.072 ( -1.539 0.862 1.557) 2.353 2.109 ( -1.423 -0.380 -2.005) 2.487 2.137 ( -1.478 1.319 -1.512) 2.492 2.154 ( 1.900 0.970 -0.064) 2.135 2.199 ( 0.078 -0.653 -4.216) 4.267 2.218 ( 0.915 -0.187 -0.999) 1.368 2.241 ( 0.632 -1.765 0.617) 1.974 2.253 ( 0.314 0.126 0.006) 0.338 2.307 ( 3.507 -0.834 -0.359) 3.622 2.330 ( 1.189 0.487 -1.937) 2.324 2.370 ( 1.726 1.709 1.096) 2.665 2.425 ( 0.809 -0.721 0.260) 1.115 2.439 ( 1.945 -0.557 0.155) 2.029 2.458 ( 2.587 0.060 1.364) 2.925 2.464 ( -0.423 1.814 -0.110) 1.866 2.519 ( 2.310 -0.282 0.283) 2.345 2.531 ( 0.637 2.453 -0.623) 2.610 2.589 ( 0.585 1.097 0.466) 1.327 2.605 ( -1.853 -0.594 0.693) 2.066 2.648 ( -1.652 -0.444 -0.284) 1.734 2.674 ( -1.400 0.000 -2.123) 2.543 2.699 ( -1.044 -1.246 -1.287) 2.074 2.712 ( -0.905 -0.976 -0.541) 1.436 2.730 ( 1.044 0.045 -0.583) 1.197 2.739 ( 0.333 -0.676 -0.945) 1.209 2.783 ( 1.586 -0.980 -0.049) 1.865 2.791 ( -0.873 -1.213 1.933) 2.444 2.820 ( -0.653 2.098 1.948) 2.936 2.837 ( -0.313 -1.390 1.076) 1.786 2.867 ( 0.562 -0.904 -3.894) 4.037 2.875 ( -0.500 0.655 0.435) 0.932 2.905 ( 1.065 0.981 2.755) 3.113 2.953 ( 0.646 0.389 0.746) 1.060 2.958 ( -0.171 0.676 2.462) 2.559 3.002 ( -0.114 -0.619 -0.618) 0.883 3.024 ( 0.687 0.745 -1.490) 1.802 3.053 ( -1.024 0.478 0.339) 1.180 3.079 ( -0.246 1.635 -0.931) 1.897 3.100 ( -0.498 0.236 0.037) 0.552 3.132 ( -0.368 -0.554 0.393) 0.772 3.140 ( 0.696 1.028 -1.217) 1.738 3.176 ( 0.915 -0.930 1.296) 1.838 3.193 ( 0.410 0.496 -2.588) 2.666 3.211 ( 0.489 0.443 -0.024) 0.660 3.257 ( -0.111 0.573 1.885) 1.973 3.272 ( -0.233 1.256 -1.129) 1.705 3.300 ( -0.741 -0.855 -0.015) 1.132 3.311 ( 0.023 -0.826 0.077) 0.830 3.321 ( 0.348 -0.585 0.096) 0.688 3.335 ( -1.182 0.178 -0.286) 1.229 3.351 ( -0.578 -0.106 -0.766) 0.965 3.381 ( 0.261 -1.533 -2.000) 2.533 3.391 ( -0.891 0.448 -0.537) 1.133 3.403 ( -0.443 0.102 0.605) 0.757 3.447 ( -1.837 0.363 0.528) 1.945 3.460 ( -2.725 -0.521 1.479) 3.144 3.550 ( -0.123 0.501 -0.149) 0.537 3.571 ( -1.073 0.329 1.468) 1.848 3.586 ( 0.358 -0.403 0.666) 0.857 3.632 ( -1.190 -1.117 0.286) 1.657 3.647 ( 1.613 0.754 -0.999) 2.042 3.660 ( 0.051 0.009 0.586) 0.588 3.662 ( 0.473 0.307 1.098) 1.234 3.710 ( -0.458 -1.057 -2.190) 2.474 3.715 ( -0.635 0.509 0.458) 0.934 3.763 ( 2.202 -2.638 -1.975) 3.964 3.892 ( -0.596 0.428 0.514) 0.896 3.910 ( -0.257 -0.229 0.189) 0.393 3.932 ( -1.341 0.564 0.071) 1.457 3.951 ( -1.533 -0.193 -0.388) 1.593 4.012 ( 0.024 -0.208 0.451) 0.497 4.015 ( -0.300 -0.302 -0.518) 0.671 4.235 ( 0.293 0.090 -0.030) 0.308 4.239 ( 0.472 -0.095 0.003) 0.482 4.243 ( 0.216 0.189 0.062) 0.293 4.256 ( 0.157 -0.568 0.286) 0.654 4.374 ( -0.243 0.424 -0.073) 0.494 4.393 ( -0.377 -0.361 -0.496) 0.720 4.398 ( -0.383 0.159 0.370) 0.555 4.410 ( -0.477 -0.179 -0.160) 0.534 4.611 ( 0.061 0.079 0.703) 0.711 4.614 ( 0.232 -0.056 0.407) 0.472 4.650 ( 0.326 -0.092 -0.766) 0.838 4.652 ( 0.475 -0.233 -1.514) 1.603 4.903 ( -0.140 -0.021 -0.104) 0.176 4.903 ( -0.274 -0.014 -0.064) 0.282 4.918 ( -0.110 0.539 0.065) 0.554 4.932 ( 0.265 -0.233 -0.201) 0.406 5.065 ( 0.027 0.115 0.390) 0.407 5.072 ( 0.236 -0.156 -0.022) 0.284 5.090 ( -0.125 0.379 -0.100) 0.411 5.105 ( -0.109 -0.275 0.240) 0.381 5.210 ( -0.817 0.430 0.060) 0.925 5.219 ( -0.411 -0.141 0.158) 0.462 5.233 ( -0.523 0.218 0.063) 0.570 5.244 ( -0.159 -0.432 -0.038) 0.462 5.384 ( -1.317 0.147 0.106) 1.329 5.390 ( -1.057 -0.135 -0.395) 1.137 5.415 ( -0.575 0.072 -0.057) 0.583 5.419 ( -0.706 -0.096 0.209) 0.743 5.525 ( -0.134 0.257 -0.275) 0.400 5.536 ( 0.116 -0.274 -0.298) 0.421 5.571 ( -0.074 0.183 0.123) 0.232 5.578 ( -0.173 -0.084 0.262) 0.325 6.025 ( 1.523 0.014 -0.241) 1.542 6.028 ( 1.671 -0.050 0.455) 1.733 6.033 ( 1.562 0.042 -0.176) 1.573 6.034 ( 1.511 0.046 -0.317) 1.544 6.192 ( -0.145 0.020 0.773) 0.787 6.194 ( -0.070 -0.084 0.653) 0.662 6.266 ( -0.305 0.524 0.097) 0.614 6.288 ( -1.041 -0.381 0.050) 1.110 6.478 ( -0.552 0.109 -0.014) 0.563 6.486 ( -0.701 -0.252 0.480) 0.886 6.493 ( -0.854 0.212 -0.362) 0.952 6.499 ( -0.783 -0.074 -0.181) 0.807 7.002 ( -0.717 1.189 0.229) 1.407 7.042 ( -1.057 -0.823 0.795) 1.558 7.047 ( 0.212 0.262 -0.830) 0.896 7.066 ( 0.500 -0.511 -1.012) 1.239 7.218 ( -0.223 0.039 -0.224) 0.318 7.221 ( -0.158 -0.101 -0.103) 0.214 7.255 ( -0.134 0.724 0.212) 0.766 7.283 ( 0.588 -0.535 -0.179) 0.815 7.564 ( -0.642 0.177 -0.107) 0.674 7.571 ( -0.589 -0.134 -0.406) 0.728 7.602 ( 0.047 0.375 0.126) 0.399 7.617 ( 0.024 -0.198 0.347) 0.401 8.515 ( -0.454 0.845 0.061) 0.961 8.529 ( -0.125 -0.078 0.002) 0.147 8.566 ( 0.551 0.218 -0.378) 0.703 8.572 ( 0.358 -0.050 0.175) 0.401 8.774 ( -1.218 0.225 0.032) 1.239 8.793 ( 0.169 -0.302 0.599) 0.692 8.802 ( 0.306 -0.334 -0.427) 0.623 8.811 ( 0.214 -0.280 0.129) 0.375 9.076 ( 0.659 0.985 0.113) 1.190 9.087 ( -0.067 1.267 0.243) 1.292 9.140 ( 1.162 -0.854 0.550) 1.544 9.181 ( 2.238 -4.200 -4.584) 6.608 9.712 ( -1.141 1.429 -0.005) 1.829 9.722 ( -1.065 0.709 -1.412) 1.906 9.773 ( -0.639 0.877 2.620) 2.836 9.825 ( -1.531 -1.122 -0.425) 1.946 ======================= Grid point 9 (7/30) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 8.514 3.579 1.390) 9.340 0.636 ( 5.991 8.868 6.520) 12.531 0.770 ( 2.645 -8.157 -1.554) 8.714 0.855 ( -0.637 0.280 2.453) 2.550 0.868 ( -0.904 0.866 1.755) 2.156 0.890 ( -2.802 -0.445 0.679) 2.917 0.937 ( 3.445 -2.429 -1.501) 4.474 0.955 ( -0.110 0.339 1.246) 1.296 1.003 ( -3.023 -0.475 0.003) 3.060 1.030 ( 2.458 1.765 -2.889) 4.184 1.098 ( 1.632 -0.142 -1.120) 1.984 1.115 ( 2.214 -1.647 -1.770) 3.278 1.169 ( 4.736 -1.023 -1.096) 4.967 1.189 ( 3.148 0.511 1.446) 3.501 1.202 ( 2.201 -0.467 -1.333) 2.615 1.227 ( 2.612 -2.505 -1.637) 3.972 1.257 ( 2.829 -0.364 0.005) 2.852 1.264 ( 0.104 1.823 -0.490) 1.891 1.287 ( 5.892 1.523 -1.095) 6.183 1.343 ( 2.201 -1.345 -1.042) 2.782 1.362 ( 0.501 0.502 1.493) 1.653 1.375 ( 0.641 -1.378 4.350) 4.608 1.430 ( -2.324 -0.268 -1.958) 3.050 1.439 ( 1.974 -0.378 -0.739) 2.142 1.463 ( 2.133 0.895 -1.497) 2.755 1.495 ( -0.487 0.607 1.071) 1.323 1.519 ( 4.485 0.751 -1.778) 4.882 1.546 ( 2.271 0.369 2.236) 3.209 1.562 ( 1.591 0.097 -0.603) 1.704 1.571 ( 2.971 -0.382 -2.547) 3.932 1.618 ( -1.621 -1.144 -0.182) 1.993 1.631 ( -0.282 -0.550 0.571) 0.841 1.656 ( -1.741 -0.491 1.616) 2.426 1.689 ( -0.447 0.786 1.450) 1.709 1.717 ( 0.877 -0.650 1.201) 1.623 1.743 ( 1.660 -1.480 0.931) 2.411 1.754 ( -0.525 1.772 -2.511) 3.118 1.790 ( 2.272 -0.008 1.731) 2.857 1.813 ( -0.765 -0.385 -0.402) 0.946 1.839 ( 1.741 -1.582 -0.359) 2.380 1.869 ( -1.840 1.193 -0.767) 2.323 1.890 ( 1.405 0.336 0.209) 1.459 1.906 ( -0.096 0.182 -0.157) 0.259 1.937 ( -1.461 -1.409 -0.592) 2.114 2.008 ( -0.629 0.084 -0.014) 0.634 2.019 ( 0.394 0.178 -0.395) 0.585 2.025 ( -1.172 0.448 -1.259) 1.777 2.049 ( -1.687 0.326 2.175) 2.772 2.052 ( -1.427 -0.580 2.718) 3.124 2.079 ( -0.018 0.470 -1.860) 1.918 2.137 ( 0.955 0.945 2.260) 2.629 2.159 ( -1.806 -0.153 1.138) 2.141 2.197 ( 0.820 1.227 -1.135) 1.862 2.218 ( -1.316 0.994 0.871) 1.865 2.254 ( 0.438 -1.449 0.877) 1.750 2.260 ( -1.972 -0.923 1.513) 2.651 2.320 ( 1.784 1.127 -5.652) 6.033 2.353 ( -1.710 -0.270 -0.551) 1.817 2.378 ( -0.606 0.339 0.342) 0.774 2.410 ( -3.216 -0.407 -0.377) 3.263 2.442 ( 1.909 0.817 0.627) 2.169 2.457 ( 0.059 1.189 -0.084) 1.193 2.515 ( 0.321 3.028 -0.645) 3.113 2.525 ( 0.360 -0.835 -0.920) 1.294 2.551 ( -1.176 -0.221 -0.882) 1.486 2.593 ( 0.732 1.804 0.956) 2.169 2.606 ( -0.210 2.071 -2.825) 3.509 2.627 ( 1.409 -1.549 2.925) 3.597 2.643 ( 0.583 -1.375 -0.900) 1.744 2.680 ( -1.465 -1.397 2.254) 3.029 2.705 ( 0.042 -1.551 -1.088) 1.895 2.740 ( 1.382 -0.472 -0.265) 1.484 2.763 ( 0.568 -2.700 0.276) 2.773 2.788 ( 0.558 -0.763 -0.457) 1.050 2.806 ( 0.155 -0.726 0.662) 0.995 2.845 ( -0.777 -1.266 -1.377) 2.026 2.848 ( 0.820 0.158 0.934) 1.253 2.873 ( 2.495 0.371 -0.996) 2.712 2.899 ( 2.512 0.980 0.364) 2.721 2.925 ( -0.562 -1.183 2.114) 2.487 2.967 ( 0.408 1.169 0.463) 1.322 2.969 ( 0.381 1.365 2.603) 2.964 3.005 ( 0.356 0.869 -1.326) 1.625 3.026 ( -0.130 2.387 -0.478) 2.438 3.063 ( 1.691 -0.357 0.193) 1.739 3.076 ( -0.753 0.532 -0.759) 1.195 3.081 ( 1.703 0.250 -1.659) 2.390 3.128 ( 0.023 1.070 -0.507) 1.184 3.161 ( 0.846 -0.798 -0.629) 1.322 3.197 ( 0.491 -0.806 -0.704) 1.177 3.209 ( 1.390 -0.212 -1.649) 2.167 3.225 ( 1.034 0.050 0.660) 1.228 3.243 ( -0.907 0.139 0.735) 1.175 3.263 ( -1.847 0.449 -0.316) 1.927 3.277 ( -0.725 -0.392 0.799) 1.148 3.301 ( -0.672 -0.102 -1.326) 1.490 3.317 ( -0.104 0.176 0.156) 0.257 3.325 ( 0.036 0.357 -0.628) 0.723 3.336 ( -0.922 -0.405 -1.029) 1.440 3.366 ( -2.037 -1.026 1.142) 2.551 3.383 ( 0.492 -0.110 -0.156) 0.528 3.400 ( 0.075 -1.013 0.204) 1.036 3.410 ( -1.299 0.429 2.122) 2.525 3.423 ( -0.368 -0.036 0.495) 0.618 3.537 ( -1.024 0.461 1.148) 1.606 3.551 ( -1.181 0.066 1.337) 1.785 3.588 ( -0.177 0.280 0.173) 0.374 3.609 ( -0.842 0.081 0.175) 0.863 3.636 ( -1.481 0.312 -1.035) 1.833 3.650 ( -0.751 -0.222 -0.807) 1.124 3.687 ( 0.825 -0.093 0.005) 0.830 3.698 ( -0.026 -0.309 -0.496) 0.585 3.716 ( 0.398 1.224 0.438) 1.360 3.781 ( 0.084 -2.061 -0.787) 2.208 3.880 ( -0.660 0.408 0.413) 0.879 3.895 ( -1.395 0.486 0.106) 1.481 3.902 ( -1.211 -0.336 0.361) 1.307 3.912 ( -1.181 -0.035 0.114) 1.187 4.007 ( -0.274 -0.127 -0.341) 0.456 4.011 ( -0.204 -0.285 -0.173) 0.391 4.240 ( 0.094 0.191 -0.003) 0.212 4.246 ( 0.026 -0.086 0.063) 0.110 4.248 ( 0.222 0.109 0.026) 0.248 4.255 ( -0.178 -0.209 -0.005) 0.275 4.370 ( -0.031 0.241 -0.047) 0.248 4.381 ( -0.491 -0.218 -0.345) 0.639 4.390 ( -0.350 0.112 0.257) 0.448 4.397 ( -0.614 -0.090 -0.091) 0.627 4.614 ( -0.006 0.104 0.492) 0.503 4.619 ( 0.054 -0.114 0.549) 0.563 4.654 ( 0.220 -0.049 -0.617) 0.657 4.655 ( 0.220 -0.069 -0.994) 1.020 4.896 ( -0.306 0.065 -0.087) 0.324 4.901 ( -0.092 -0.201 0.100) 0.243 4.919 ( 0.082 0.538 0.088) 0.551 4.936 ( 0.197 -0.326 -0.168) 0.417 5.065 ( -0.032 0.287 0.187) 0.344 5.077 ( 0.170 -0.219 0.055) 0.282 5.086 ( -0.149 0.382 -0.128) 0.430 5.102 ( -0.185 -0.295 0.127) 0.370 5.194 ( -0.630 0.409 0.037) 0.752 5.208 ( -0.551 -0.231 0.164) 0.620 5.220 ( -0.568 0.275 0.025) 0.631 5.237 ( -0.344 -0.487 -0.116) 0.608 5.355 ( -1.158 0.186 0.039) 1.174 5.363 ( -1.154 -0.160 -0.320) 1.208 5.401 ( -0.623 0.072 -0.079) 0.632 5.406 ( -0.489 -0.142 0.233) 0.560 5.520 ( -0.147 0.340 -0.256) 0.451 5.537 ( -0.007 -0.381 -0.201) 0.431 5.569 ( -0.129 0.124 0.068) 0.191 5.573 ( -0.327 -0.035 0.292) 0.440 6.059 ( 1.291 0.126 -0.333) 1.339 6.065 ( 1.311 -0.055 -0.044) 1.312 6.067 ( 1.450 0.025 -0.042) 1.451 6.072 ( 1.666 -0.115 0.254) 1.690 6.194 ( 0.159 0.110 0.592) 0.623 6.198 ( 0.326 -0.074 0.131) 0.359 6.260 ( -0.307 0.172 0.200) 0.404 6.266 ( -0.738 -0.096 -0.102) 0.751 6.465 ( -0.533 0.094 0.039) 0.542 6.470 ( -0.685 -0.101 0.206) 0.722 6.473 ( -0.839 0.190 -0.186) 0.880 6.479 ( -0.902 -0.081 -0.135) 0.915 6.994 ( -0.120 0.489 -0.049) 0.507 7.014 ( -1.221 -0.393 0.225) 1.303 7.053 ( 0.275 0.460 -0.272) 0.601 7.074 ( 0.333 -0.452 -0.317) 0.645 7.214 ( -0.141 -0.052 0.018) 0.151 7.217 ( -0.184 -0.232 -0.079) 0.306 7.255 ( 0.041 1.032 0.105) 1.039 7.294 ( 0.429 -0.755 -0.046) 0.869 7.547 ( -0.763 0.105 -0.155) 0.785 7.555 ( -0.663 -0.296 -0.400) 0.828 7.602 ( -0.100 0.624 0.103) 0.640 7.620 ( 0.170 -0.206 0.425) 0.502 8.516 ( 0.246 0.247 -0.047) 0.352 8.527 ( -0.071 -0.235 -0.052) 0.251 8.578 ( 0.479 0.130 0.007) 0.496 8.581 ( 0.389 -0.033 0.255) 0.467 8.745 ( -1.250 0.662 -0.330) 1.452 8.778 ( -1.136 -0.848 -0.597) 1.538 8.806 ( -0.107 0.129 0.639) 0.661 8.810 ( -0.272 0.006 0.220) 0.350 9.088 ( 0.431 1.790 -0.022) 1.841 9.096 ( 0.661 1.480 0.208) 1.634 9.175 ( 1.575 -2.014 0.532) 2.612 9.198 ( 0.664 -3.193 -2.116) 3.887 9.696 ( -0.749 1.220 -0.611) 1.556 9.708 ( 0.182 1.505 0.541) 1.609 9.765 ( -0.689 -0.438 1.105) 1.374 9.787 ( -1.646 -0.865 -0.581) 1.948 ======================= Grid point 10 (8/30) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 2.279 -0.000) 2.279 0.744 ( 0.000 3.056 0.000) 3.056 0.791 ( -0.000 1.599 0.000) 1.599 0.806 ( 0.000 -4.225 0.000) 4.225 0.863 ( 0.000 -2.327 -0.000) 2.327 0.869 ( 0.000 1.129 0.000) 1.129 0.937 ( 0.000 -0.144 0.000) 0.144 0.950 ( 0.000 0.026 0.000) 0.026 0.982 ( 0.000 0.937 0.000) 0.937 1.079 ( 0.000 -5.379 0.000) 5.379 1.080 ( -0.000 0.933 -0.000) 0.933 1.148 ( 0.000 -0.856 -0.000) 0.856 1.182 ( -0.000 -0.158 0.000) 0.158 1.210 ( 0.000 2.632 -0.000) 2.632 1.250 ( 0.000 3.838 -0.000) 3.838 1.250 ( -0.000 -4.358 0.000) 4.358 1.271 ( -0.000 1.925 -0.000) 1.925 1.310 ( 0.000 -1.137 0.000) 1.137 1.345 ( 0.000 0.207 0.000) 0.207 1.361 ( -0.000 0.333 -0.000) 0.333 1.363 ( 0.000 -0.176 0.000) 0.176 1.403 ( 0.000 -2.846 0.000) 2.846 1.418 ( 0.000 0.396 0.000) 0.396 1.429 ( -0.000 0.345 -0.000) 0.345 1.450 ( 0.000 -1.663 -0.000) 1.663 1.500 ( 0.000 -1.108 0.000) 1.108 1.555 ( 0.000 0.290 -0.000) 0.290 1.582 ( 0.000 1.591 -0.000) 1.591 1.595 ( -0.000 1.218 0.000) 1.218 1.602 ( 0.000 -0.905 -0.000) 0.905 1.609 ( 0.000 0.361 -0.000) 0.361 1.658 ( 0.000 -1.072 -0.000) 1.072 1.660 ( -0.000 1.860 0.000) 1.860 1.682 ( -0.000 1.397 -0.000) 1.397 1.726 ( 0.000 0.030 0.000) 0.030 1.765 ( -0.000 -1.598 0.000) 1.598 1.766 ( 0.000 -1.074 -0.000) 1.074 1.801 ( 0.000 0.844 0.000) 0.844 1.825 ( 0.000 0.313 -0.000) 0.313 1.847 ( 0.000 -3.636 0.000) 3.636 1.854 ( -0.000 1.390 -0.000) 1.390 1.916 ( 0.000 -1.799 -0.000) 1.799 1.927 ( 0.000 0.036 -0.000) 0.036 1.932 ( -0.000 0.617 0.000) 0.617 1.984 ( 0.000 -0.431 0.000) 0.431 2.000 ( -0.000 0.007 0.000) 0.007 2.026 ( 0.000 -1.257 -0.000) 1.257 2.028 ( -0.000 -1.218 0.000) 1.218 2.036 ( 0.000 2.361 0.000) 2.361 2.097 ( 0.000 0.762 -0.000) 0.762 2.142 ( -0.000 1.273 0.000) 1.273 2.180 ( 0.000 0.775 0.000) 0.775 2.188 ( -0.000 0.551 -0.000) 0.551 2.197 ( -0.000 2.013 -0.000) 2.013 2.202 ( 0.000 -0.578 -0.000) 0.578 2.261 ( 0.000 1.295 0.000) 1.295 2.303 ( 0.000 -1.508 -0.000) 1.508 2.338 ( 0.000 -0.578 -0.000) 0.578 2.354 ( 0.000 0.936 -0.000) 0.936 2.379 ( 0.000 -0.277 -0.000) 0.277 2.458 ( 0.000 0.479 -0.000) 0.479 2.477 ( 0.000 1.152 0.000) 1.152 2.499 ( 0.000 0.366 0.000) 0.366 2.519 ( 0.000 -0.163 0.000) 0.163 2.555 ( 0.000 0.689 0.000) 0.689 2.584 ( 0.000 1.176 0.000) 1.176 2.612 ( -0.000 1.978 0.000) 1.978 2.653 ( 0.000 -0.122 0.000) 0.122 2.661 ( 0.000 -0.333 -0.000) 0.333 2.675 ( 0.000 -1.689 -0.000) 1.689 2.706 ( 0.000 -3.640 0.000) 3.640 2.728 ( 0.000 0.797 0.000) 0.797 2.770 ( 0.000 -2.006 0.000) 2.006 2.808 ( 0.000 -1.125 -0.000) 1.125 2.813 ( -0.000 -2.721 -0.000) 2.721 2.826 ( 0.000 0.164 0.000) 0.164 2.864 ( 0.000 -0.613 0.000) 0.613 2.896 ( 0.000 -0.780 0.000) 0.780 2.917 ( 0.000 -1.019 0.000) 1.019 2.932 ( 0.000 0.573 0.000) 0.573 2.962 ( 0.000 1.091 -0.000) 1.091 2.978 ( 0.000 3.117 0.000) 3.117 3.010 ( 0.000 3.882 0.000) 3.882 3.029 ( 0.000 0.823 -0.000) 0.823 3.064 ( 0.000 0.431 0.000) 0.431 3.088 ( 0.000 0.576 0.000) 0.576 3.133 ( 0.000 2.136 -0.000) 2.136 3.138 ( -0.000 -1.201 0.000) 1.201 3.163 ( 0.000 -2.489 0.000) 2.489 3.190 ( 0.000 -0.618 0.000) 0.618 3.208 ( 0.000 -0.222 0.000) 0.222 3.225 ( 0.000 -0.093 0.000) 0.093 3.242 ( 0.000 0.953 0.000) 0.953 3.260 ( 0.000 -0.015 0.000) 0.015 3.269 ( 0.000 -0.941 0.000) 0.941 3.288 ( -0.000 -0.593 -0.000) 0.593 3.300 ( 0.000 0.067 0.000) 0.067 3.328 ( 0.000 -0.686 0.000) 0.686 3.333 ( 0.000 0.962 -0.000) 0.962 3.334 ( -0.000 -0.340 0.000) 0.340 3.392 ( 0.000 -0.265 -0.000) 0.265 3.396 ( -0.000 -0.652 0.000) 0.652 3.416 ( -0.000 -0.355 -0.000) 0.355 3.420 ( 0.000 0.445 0.000) 0.445 3.526 ( -0.000 0.080 -0.000) 0.080 3.536 ( 0.000 -0.566 0.000) 0.566 3.587 ( 0.000 1.244 0.000) 1.244 3.594 ( 0.000 0.488 0.000) 0.488 3.615 ( 0.000 0.610 0.000) 0.610 3.641 ( 0.000 -0.555 -0.000) 0.555 3.693 ( 0.000 -0.225 0.000) 0.225 3.697 ( 0.000 -0.171 -0.000) 0.171 3.720 ( -0.000 1.110 0.000) 1.110 3.778 ( 0.000 -1.688 0.000) 1.688 3.867 ( 0.000 0.068 -0.000) 0.068 3.883 ( 0.000 -0.566 -0.000) 0.566 3.884 ( 0.000 0.872 0.000) 0.872 3.905 ( 0.000 -0.106 0.000) 0.106 4.003 ( 0.000 -0.122 0.000) 0.122 4.007 ( 0.000 -0.265 -0.000) 0.265 4.240 ( 0.000 0.149 -0.000) 0.149 4.244 ( 0.000 -0.056 -0.000) 0.056 4.251 ( 0.000 0.080 0.000) 0.080 4.253 ( 0.000 -0.029 0.000) 0.029 4.371 ( 0.000 0.043 0.000) 0.043 4.375 ( 0.000 -0.145 0.000) 0.145 4.387 ( 0.000 0.105 0.000) 0.105 4.389 ( -0.000 0.027 0.000) 0.027 4.614 ( 0.000 0.132 0.000) 0.132 4.620 ( 0.000 -0.140 0.000) 0.140 4.655 ( 0.000 0.020 -0.000) 0.020 4.657 ( 0.000 -0.074 0.000) 0.074 4.892 ( 0.000 0.117 0.000) 0.117 4.900 ( 0.000 -0.275 0.000) 0.275 4.920 ( 0.000 0.532 -0.000) 0.532 4.938 ( 0.000 -0.346 0.000) 0.346 5.065 ( 0.000 0.348 0.000) 0.348 5.079 ( 0.000 -0.254 0.000) 0.254 5.084 ( 0.000 0.372 0.000) 0.372 5.100 ( 0.000 -0.296 0.000) 0.296 5.187 ( 0.000 0.380 0.000) 0.380 5.202 ( 0.000 -0.268 0.000) 0.268 5.213 ( 0.000 0.316 0.000) 0.316 5.232 ( 0.000 -0.525 0.000) 0.525 5.342 ( 0.000 0.154 -0.000) 0.154 5.349 ( 0.000 -0.117 0.000) 0.117 5.394 ( 0.000 0.116 0.000) 0.116 5.401 ( 0.000 -0.191 0.000) 0.191 5.518 ( 0.000 0.370 -0.000) 0.370 5.536 ( 0.000 -0.407 -0.000) 0.407 5.568 ( 0.000 0.054 0.000) 0.054 5.569 ( 0.000 0.015 0.000) 0.015 6.072 ( 0.000 0.084 0.000) 0.084 6.078 ( 0.000 -0.199 0.000) 0.199 6.086 ( 0.000 0.162 -0.000) 0.162 6.091 ( 0.000 -0.043 0.000) 0.043 6.198 ( 0.000 0.142 0.000) 0.142 6.203 ( 0.000 -0.102 0.000) 0.102 6.256 ( 0.000 0.107 -0.000) 0.107 6.259 ( 0.000 -0.063 0.000) 0.063 6.459 ( 0.000 0.097 0.000) 0.097 6.462 ( -0.000 0.169 -0.000) 0.169 6.463 ( 0.000 -0.089 0.000) 0.089 6.467 ( 0.000 -0.078 0.000) 0.078 6.995 ( -0.000 0.100 0.000) 0.100 6.998 ( 0.000 -0.009 0.000) 0.009 7.056 ( 0.000 0.496 0.000) 0.496 7.077 ( 0.000 -0.437 -0.000) 0.437 7.213 ( 0.000 -0.101 0.000) 0.101 7.215 ( -0.000 -0.279 -0.000) 0.279 7.256 ( 0.000 1.152 0.000) 1.152 7.299 ( 0.000 -0.826 0.000) 0.826 7.537 ( 0.000 0.089 -0.000) 0.089 7.546 ( 0.000 -0.375 0.000) 0.375 7.601 ( 0.000 0.769 -0.000) 0.769 7.623 ( 0.000 -0.288 0.000) 0.288 8.519 ( 0.000 0.092 0.000) 0.092 8.526 ( 0.000 -0.210 -0.000) 0.210 8.583 ( 0.000 0.106 0.000) 0.106 8.586 ( 0.000 -0.031 0.000) 0.031 8.729 ( 0.000 0.688 0.000) 0.688 8.762 ( 0.000 -0.753 -0.000) 0.753 8.803 ( 0.000 0.116 -0.000) 0.116 8.807 ( 0.000 -0.034 0.000) 0.034 9.094 ( 0.000 1.903 -0.000) 1.903 9.105 ( 0.000 1.696 0.000) 1.696 9.193 ( 0.000 -2.704 -0.000) 2.704 9.205 ( 0.000 -2.567 -0.000) 2.567 9.686 ( 0.000 1.617 0.000) 1.617 9.717 ( -0.000 1.705 -0.000) 1.705 9.751 ( 0.000 -1.407 0.000) 1.407 9.769 ( 0.000 -0.579 0.000) 0.579 ======================= Grid point 14 (9/30) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 0.000 -8.412 0.000) 8.412 0.399 ( 0.000 8.412 0.000) 8.412 0.518 ( 0.000 -12.794 0.000) 12.794 0.518 ( 0.000 12.794 0.000) 12.794 0.805 ( 0.000 -3.884 0.000) 3.884 0.805 ( 0.000 3.884 0.000) 3.884 0.835 ( 0.000 -11.229 0.000) 11.229 0.835 ( 0.000 11.229 0.000) 11.229 0.969 ( 0.000 -0.530 0.000) 0.530 0.969 ( 0.000 0.530 0.000) 0.530 1.003 ( 0.000 -1.988 0.000) 1.988 1.003 ( 0.000 1.988 0.000) 1.988 1.093 ( 0.000 -0.888 0.000) 0.888 1.093 ( 0.000 0.888 0.000) 0.888 1.152 ( 0.000 -0.748 0.000) 0.748 1.152 ( 0.000 0.748 0.000) 0.748 1.242 ( 0.000 -1.802 0.000) 1.802 1.242 ( 0.000 1.802 0.000) 1.802 1.271 ( 0.000 -0.450 0.000) 0.450 1.271 ( 0.000 0.450 0.000) 0.450 1.302 ( 0.000 -2.883 0.000) 2.883 1.302 ( 0.000 2.883 0.000) 2.883 1.430 ( 0.000 -1.021 0.000) 1.021 1.430 ( 0.000 1.021 0.000) 1.021 1.461 ( 0.000 -1.618 0.000) 1.618 1.461 ( 0.000 1.618 0.000) 1.618 1.521 ( 0.000 -0.624 0.000) 0.624 1.521 ( 0.000 0.624 0.000) 0.624 1.545 ( 0.000 -0.782 0.000) 0.782 1.545 ( 0.000 0.782 0.000) 0.782 1.604 ( 0.000 -1.027 0.000) 1.027 1.604 ( 0.000 1.027 0.000) 1.027 1.679 ( 0.000 -0.602 0.000) 0.602 1.679 ( 0.000 0.602 0.000) 0.602 1.736 ( 0.000 -0.347 0.000) 0.347 1.736 ( 0.000 0.347 0.000) 0.347 1.790 ( 0.000 -1.494 0.000) 1.494 1.790 ( 0.000 1.494 0.000) 1.494 1.846 ( 0.000 -0.394 0.000) 0.394 1.846 ( 0.000 0.394 0.000) 0.394 1.895 ( 0.000 -1.251 0.000) 1.251 1.895 ( 0.000 1.251 0.000) 1.251 1.983 ( 0.000 -0.498 0.000) 0.498 1.983 ( 0.000 0.498 0.000) 0.498 1.993 ( 0.000 -0.892 0.000) 0.892 1.993 ( 0.000 0.892 0.000) 0.892 2.056 ( 0.000 -1.712 0.000) 1.712 2.056 ( 0.000 1.712 0.000) 1.712 2.107 ( 0.000 -0.136 0.000) 0.136 2.107 ( 0.000 0.136 0.000) 0.136 2.170 ( 0.000 -2.664 0.000) 2.664 2.170 ( 0.000 2.664 0.000) 2.664 2.202 ( 0.000 -0.112 0.000) 0.112 2.202 ( 0.000 0.112 0.000) 0.112 2.218 ( 0.000 -0.371 0.000) 0.371 2.218 ( 0.000 0.371 0.000) 0.371 2.282 ( 0.000 -1.654 0.000) 1.654 2.282 ( 0.000 1.654 0.000) 1.654 2.351 ( 0.000 -0.862 0.000) 0.862 2.351 ( 0.000 0.862 0.000) 0.862 2.408 ( 0.000 -0.082 0.000) 0.082 2.408 ( 0.000 0.082 0.000) 0.082 2.488 ( 0.000 -0.066 0.000) 0.066 2.488 ( 0.000 0.066 0.000) 0.066 2.595 ( 0.000 -4.054 0.000) 4.054 2.595 ( 0.000 4.054 0.000) 4.054 2.638 ( 0.000 -4.102 0.000) 4.102 2.638 ( 0.000 4.102 0.000) 4.102 2.712 ( 0.000 -0.424 0.000) 0.424 2.712 ( 0.000 0.424 0.000) 0.424 2.719 ( 0.000 -0.774 0.000) 0.774 2.719 ( 0.000 0.774 0.000) 0.774 2.741 ( 0.000 -0.785 0.000) 0.785 2.741 ( 0.000 0.785 0.000) 0.785 2.790 ( 0.000 -3.857 0.000) 3.857 2.790 ( 0.000 3.857 0.000) 3.857 2.851 ( 0.000 -0.045 0.000) 0.045 2.851 ( 0.000 0.045 0.000) 0.045 2.919 ( 0.000 -1.222 0.000) 1.222 2.919 ( 0.000 1.222 0.000) 1.222 2.962 ( 0.000 -2.712 0.000) 2.712 2.962 ( 0.000 2.712 0.000) 2.712 3.022 ( 0.000 -0.060 0.000) 0.060 3.022 ( 0.000 0.060 0.000) 0.060 3.074 ( 0.000 -0.846 0.000) 0.846 3.074 ( 0.000 0.846 0.000) 0.846 3.113 ( 0.000 -1.329 0.000) 1.329 3.113 ( 0.000 1.329 0.000) 1.329 3.159 ( 0.000 -0.661 0.000) 0.661 3.159 ( 0.000 0.661 0.000) 0.661 3.205 ( 0.000 -0.607 0.000) 0.607 3.205 ( 0.000 0.607 0.000) 0.607 3.278 ( 0.000 -0.839 0.000) 0.839 3.278 ( 0.000 0.839 0.000) 0.839 3.299 ( 0.000 -0.047 0.000) 0.047 3.299 ( 0.000 0.047 0.000) 0.047 3.332 ( 0.000 -1.539 0.000) 1.539 3.332 ( 0.000 1.539 0.000) 1.539 3.359 ( 0.000 -0.089 0.000) 0.089 3.359 ( 0.000 0.089 0.000) 0.089 3.412 ( 0.000 -0.193 0.000) 0.193 3.412 ( 0.000 0.193 0.000) 0.193 3.481 ( 0.000 -0.531 0.000) 0.531 3.481 ( 0.000 0.531 0.000) 0.531 3.557 ( 0.000 -0.973 0.000) 0.973 3.557 ( 0.000 0.973 0.000) 0.973 3.600 ( 0.000 -1.946 0.000) 1.946 3.600 ( 0.000 1.946 0.000) 1.946 3.649 ( 0.000 -0.031 0.000) 0.031 3.649 ( 0.000 0.031 0.000) 0.031 3.667 ( 0.000 -0.247 0.000) 0.247 3.667 ( 0.000 0.247 0.000) 0.247 3.729 ( 0.000 -0.352 0.000) 0.352 3.729 ( 0.000 0.352 0.000) 0.352 3.905 ( 0.000 -0.364 0.000) 0.364 3.905 ( 0.000 0.364 0.000) 0.364 3.960 ( 0.000 -0.586 0.000) 0.586 3.960 ( 0.000 0.586 0.000) 0.586 4.012 ( 0.000 -0.341 0.000) 0.341 4.012 ( 0.000 0.341 0.000) 0.341 4.232 ( 0.000 -0.028 0.000) 0.028 4.232 ( 0.000 0.028 0.000) 0.028 4.244 ( 0.000 -0.200 0.000) 0.200 4.244 ( 0.000 0.200 0.000) 0.200 4.387 ( 0.000 -0.606 0.000) 0.606 4.387 ( 0.000 0.606 0.000) 0.606 4.410 ( 0.000 -0.417 0.000) 0.417 4.410 ( 0.000 0.417 0.000) 0.417 4.610 ( 0.000 -0.022 0.000) 0.022 4.610 ( 0.000 0.022 0.000) 0.022 4.646 ( 0.000 -0.147 0.000) 0.147 4.646 ( 0.000 0.147 0.000) 0.147 4.907 ( 0.000 -0.021 0.000) 0.021 4.907 ( 0.000 0.021 0.000) 0.021 4.925 ( 0.000 -0.178 0.000) 0.178 4.925 ( 0.000 0.178 0.000) 0.178 5.066 ( 0.000 -0.235 0.000) 0.235 5.066 ( 0.000 0.235 0.000) 0.235 5.099 ( 0.000 -0.422 0.000) 0.422 5.099 ( 0.000 0.422 0.000) 0.422 5.222 ( 0.000 -0.003 0.000) 0.003 5.222 ( 0.000 0.003 0.000) 0.003 5.243 ( 0.000 -0.038 0.000) 0.038 5.243 ( 0.000 0.038 0.000) 0.038 5.401 ( 0.000 -0.039 0.000) 0.039 5.401 ( 0.000 0.039 0.000) 0.039 5.425 ( 0.000 -0.146 0.000) 0.146 5.425 ( 0.000 0.146 0.000) 0.146 5.531 ( 0.000 -0.266 0.000) 0.266 5.531 ( 0.000 0.266 0.000) 0.266 5.576 ( 0.000 -0.241 0.000) 0.241 5.576 ( 0.000 0.241 0.000) 0.241 6.009 ( 0.000 -0.129 0.000) 0.129 6.009 ( 0.000 0.129 0.000) 0.129 6.014 ( 0.000 -0.197 0.000) 0.197 6.014 ( 0.000 0.197 0.000) 0.197 6.193 ( 0.000 -0.012 0.000) 0.012 6.193 ( 0.000 0.012 0.000) 0.012 6.286 ( 0.000 -0.958 0.000) 0.958 6.286 ( 0.000 0.958 0.000) 0.958 6.488 ( 0.000 -0.211 0.000) 0.211 6.488 ( 0.000 0.211 0.000) 0.211 6.506 ( 0.000 -0.128 0.000) 0.128 6.506 ( 0.000 0.128 0.000) 0.128 7.035 ( 0.000 -0.727 0.000) 0.727 7.035 ( 0.000 0.727 0.000) 0.727 7.051 ( 0.000 -0.588 0.000) 0.588 7.051 ( 0.000 0.588 0.000) 0.588 7.223 ( 0.000 -0.057 0.000) 0.057 7.223 ( 0.000 0.057 0.000) 0.057 7.267 ( 0.000 -0.495 0.000) 0.495 7.267 ( 0.000 0.495 0.000) 0.495 7.576 ( 0.000 -0.209 0.000) 0.209 7.576 ( 0.000 0.209 0.000) 0.209 7.608 ( 0.000 -0.391 0.000) 0.391 7.608 ( 0.000 0.391 0.000) 0.391 8.536 ( 0.000 -0.416 0.000) 0.416 8.536 ( 0.000 0.416 0.000) 0.416 8.565 ( 0.000 -0.296 0.000) 0.296 8.565 ( 0.000 0.296 0.000) 0.296 8.783 ( 0.000 -0.546 0.000) 0.546 8.783 ( 0.000 0.546 0.000) 0.546 8.796 ( 0.000 -0.610 0.000) 0.610 8.796 ( 0.000 0.610 0.000) 0.610 9.081 ( 0.000 -0.681 0.000) 0.681 9.081 ( 0.000 0.681 0.000) 0.681 9.129 ( 0.000 -0.025 0.000) 0.025 9.129 ( 0.000 0.025 0.000) 0.025 9.737 ( 0.000 -0.139 0.000) 0.139 9.737 ( 0.000 0.139 0.000) 0.139 9.816 ( 0.000 -1.782 0.000) 1.782 9.816 ( 0.000 1.782 0.000) 1.782 ======================= Grid point 16 (10/30) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 2.873 -11.570 -2.187) 12.121 0.528 ( 2.873 11.570 -2.187) 12.121 0.658 ( 12.577 -7.278 -0.273) 14.533 0.658 ( 12.577 7.278 -0.273) 14.533 0.839 ( 2.358 -1.916 4.568) 5.486 0.839 ( 2.358 1.916 4.568) 5.486 0.896 ( 5.953 -8.206 1.474) 10.245 0.896 ( 5.953 8.206 1.474) 10.245 0.979 ( 0.902 -3.199 2.650) 4.251 0.979 ( 0.902 3.199 2.650) 4.251 1.062 ( 2.772 -1.233 -5.202) 6.022 1.062 ( 2.772 1.233 -5.202) 6.022 1.095 ( 2.301 -2.682 -0.950) 3.659 1.095 ( 2.301 2.682 -0.950) 3.659 1.138 ( 0.631 -0.768 -1.294) 1.632 1.138 ( 0.631 0.768 -1.294) 1.632 1.224 ( -1.030 -2.059 -0.194) 2.311 1.224 ( -1.030 2.059 -0.194) 2.311 1.283 ( 0.954 -0.396 -1.271) 1.638 1.283 ( 0.954 0.396 -1.271) 1.638 1.336 ( 2.256 -1.747 1.458) 3.205 1.336 ( 2.256 1.747 1.458) 3.205 1.435 ( 0.713 -2.432 0.414) 2.568 1.435 ( 0.713 2.432 0.414) 2.568 1.456 ( 0.169 -0.228 0.151) 0.321 1.456 ( 0.169 0.228 0.151) 0.321 1.515 ( -0.939 -2.897 0.592) 3.103 1.515 ( -0.939 2.897 0.592) 3.103 1.551 ( -0.122 -1.268 0.737) 1.472 1.551 ( -0.122 1.268 0.737) 1.472 1.593 ( 0.614 -1.419 -2.341) 2.805 1.593 ( 0.614 1.419 -2.341) 2.805 1.694 ( 1.147 -0.791 0.092) 1.396 1.694 ( 1.147 0.791 0.092) 1.396 1.736 ( -0.560 -0.905 1.153) 1.569 1.736 ( -0.560 0.905 1.153) 1.569 1.779 ( -2.184 -2.048 0.959) 3.144 1.779 ( -2.184 2.048 0.959) 3.144 1.814 ( -0.497 -0.609 1.283) 1.504 1.814 ( -0.497 0.609 1.283) 1.504 1.897 ( -0.612 -1.031 0.212) 1.218 1.897 ( -0.612 1.031 0.212) 1.218 1.962 ( -1.854 -1.180 -0.771) 2.329 1.962 ( -1.854 1.180 -0.771) 2.329 2.011 ( 0.694 -1.784 -0.161) 1.921 2.011 ( 0.694 1.784 -0.161) 1.921 2.039 ( -0.721 -1.278 2.575) 2.964 2.039 ( -0.721 1.278 2.575) 2.964 2.096 ( -1.301 -1.166 -0.603) 1.848 2.096 ( -1.301 1.166 -0.603) 1.848 2.161 ( 0.029 -0.924 -1.857) 2.074 2.161 ( 0.029 0.924 -1.857) 2.074 2.212 ( 0.696 -2.055 1.604) 2.698 2.212 ( 0.696 2.055 1.604) 2.698 2.224 ( 1.414 -1.247 -1.670) 2.518 2.224 ( 1.414 1.247 -1.670) 2.518 2.321 ( 2.066 -1.247 -1.755) 2.984 2.321 ( 2.066 1.247 -1.755) 2.984 2.405 ( 1.614 -1.643 0.212) 2.313 2.405 ( 1.614 1.643 0.212) 2.313 2.440 ( 2.304 -0.972 0.473) 2.545 2.440 ( 2.304 0.972 0.473) 2.545 2.499 ( 1.481 -1.475 0.131) 2.095 2.499 ( 1.481 1.475 0.131) 2.095 2.590 ( 0.205 -1.826 0.730) 1.977 2.590 ( 0.205 1.826 0.730) 1.977 2.628 ( -1.219 -2.497 0.576) 2.838 2.628 ( -1.219 2.497 0.576) 2.838 2.663 ( -1.891 -0.759 -1.117) 2.324 2.663 ( -1.891 0.759 -1.117) 2.324 2.714 ( -1.214 -1.354 -1.434) 2.316 2.714 ( -1.214 1.354 -1.434) 2.316 2.762 ( -0.741 -1.681 0.177) 1.845 2.762 ( -0.741 1.681 0.177) 1.845 2.791 ( 2.655 -2.336 -0.910) 3.651 2.791 ( 2.655 2.336 -0.910) 3.651 2.848 ( -0.448 -0.845 1.357) 1.660 2.848 ( -0.448 0.845 1.357) 1.660 2.906 ( -0.587 -1.181 0.558) 1.432 2.906 ( -0.587 1.181 0.558) 1.432 2.962 ( 0.200 -0.553 1.521) 1.631 2.962 ( 0.200 0.553 1.521) 1.631 3.010 ( 0.185 -1.383 -0.037) 1.396 3.010 ( 0.185 1.383 -0.037) 1.396 3.079 ( 0.115 -1.527 -0.965) 1.810 3.079 ( 0.115 1.527 -0.965) 1.810 3.116 ( -0.486 -1.200 -0.728) 1.485 3.116 ( -0.486 1.200 -0.728) 1.485 3.159 ( 0.624 -0.972 0.822) 1.418 3.159 ( 0.624 0.972 0.822) 1.418 3.204 ( 0.182 -0.808 -1.344) 1.579 3.204 ( 0.182 0.808 -1.344) 1.579 3.276 ( -0.814 -1.284 1.312) 2.008 3.276 ( -0.814 1.284 1.312) 2.008 3.300 ( 0.544 -0.748 -0.411) 1.012 3.300 ( 0.544 0.748 -0.411) 1.012 3.324 ( -0.460 -1.296 -0.242) 1.396 3.324 ( -0.460 1.296 -0.242) 1.396 3.357 ( -0.244 -0.712 -1.097) 1.330 3.357 ( -0.244 0.712 -1.097) 1.330 3.401 ( -0.801 -0.458 -0.675) 1.143 3.401 ( -0.801 0.458 -0.675) 1.143 3.452 ( -2.310 -0.318 1.220) 2.632 3.452 ( -2.310 0.318 1.220) 2.632 3.562 ( -0.097 -0.799 0.537) 0.967 3.562 ( -0.097 0.799 0.537) 0.967 3.603 ( -0.373 -1.651 1.045) 1.989 3.603 ( -0.373 1.651 1.045) 1.989 3.657 ( 0.468 -0.264 -0.061) 0.541 3.657 ( 0.468 0.264 -0.061) 0.541 3.681 ( 0.598 -1.585 -0.722) 1.842 3.681 ( 0.598 1.585 -0.722) 1.842 3.732 ( 0.550 -1.197 -0.674) 1.479 3.732 ( 0.550 1.197 -0.674) 1.479 3.901 ( -0.374 -0.607 0.455) 0.846 3.901 ( -0.374 0.607 0.455) 0.846 3.944 ( -1.473 -0.602 -0.116) 1.596 3.944 ( -1.473 0.602 -0.116) 1.596 4.011 ( -0.128 -0.099 -0.136) 0.211 4.011 ( -0.128 0.099 -0.136) 0.211 4.237 ( 0.412 -0.135 -0.045) 0.436 4.237 ( 0.412 0.135 -0.045) 0.436 4.248 ( 0.229 -0.351 0.058) 0.423 4.248 ( 0.229 0.351 0.058) 0.423 4.383 ( -0.332 -0.583 -0.080) 0.675 4.383 ( -0.332 0.583 -0.080) 0.675 4.405 ( -0.441 -0.401 -0.033) 0.597 4.405 ( -0.441 0.401 -0.033) 0.597 4.613 ( 0.148 -0.103 0.561) 0.589 4.613 ( 0.148 0.103 0.561) 0.589 4.649 ( 0.383 -0.078 -0.940) 1.018 4.649 ( 0.383 0.078 -0.940) 1.018 4.903 ( -0.240 -0.025 -0.116) 0.268 4.903 ( -0.240 0.025 -0.116) 0.268 4.926 ( 0.096 -0.361 -0.071) 0.381 4.926 ( 0.096 0.361 -0.071) 0.381 5.068 ( 0.141 -0.239 0.131) 0.307 5.068 ( 0.141 0.239 0.131) 0.307 5.098 ( -0.115 -0.462 0.092) 0.485 5.098 ( -0.115 0.462 0.092) 0.485 5.216 ( -0.563 -0.214 0.139) 0.618 5.216 ( -0.563 0.214 0.139) 0.618 5.237 ( -0.414 -0.276 0.048) 0.500 5.237 ( -0.414 0.276 0.048) 0.500 5.387 ( -1.188 -0.176 -0.112) 1.206 5.387 ( -1.188 0.176 -0.112) 1.206 5.417 ( -0.659 -0.106 0.085) 0.673 5.417 ( -0.659 0.106 0.085) 0.673 5.530 ( -0.022 -0.359 -0.295) 0.465 5.530 ( -0.022 0.359 -0.295) 0.465 5.575 ( -0.112 -0.219 0.173) 0.300 5.575 ( -0.112 0.219 0.173) 0.300 6.026 ( 1.542 -0.084 0.160) 1.553 6.026 ( 1.542 0.084 0.160) 1.553 6.034 ( 1.579 -0.061 -0.295) 1.607 6.034 ( 1.579 0.061 -0.295) 1.607 6.193 ( -0.060 -0.073 0.540) 0.548 6.193 ( -0.060 0.073 0.540) 0.548 6.278 ( -0.691 -0.669 0.051) 0.963 6.278 ( -0.691 0.669 0.051) 0.963 6.481 ( -0.588 -0.234 0.154) 0.651 6.481 ( -0.588 0.234 0.154) 0.651 6.497 ( -0.785 -0.162 -0.244) 0.838 6.497 ( -0.785 0.162 -0.244) 0.838 7.023 ( -0.995 -1.117 0.534) 1.588 7.023 ( -0.995 1.117 0.534) 1.588 7.055 ( 0.479 -0.582 -0.818) 1.112 7.055 ( 0.479 0.582 -0.818) 1.112 7.220 ( -0.261 -0.088 -0.049) 0.280 7.220 ( -0.261 0.088 -0.049) 0.280 7.270 ( 0.256 -0.829 0.020) 0.868 7.270 ( 0.256 0.829 0.020) 0.868 7.567 ( -0.682 -0.201 -0.237) 0.749 7.567 ( -0.682 0.201 -0.237) 0.749 7.610 ( 0.139 -0.453 0.207) 0.517 7.610 ( 0.139 0.453 0.207) 0.517 8.526 ( -0.496 -0.340 0.021) 0.602 8.526 ( -0.496 0.340 0.021) 0.602 8.570 ( 0.429 -0.161 -0.034) 0.460 8.570 ( 0.429 0.161 -0.034) 0.460 8.782 ( -0.541 -0.614 -0.107) 0.825 8.782 ( -0.541 0.614 -0.107) 0.825 8.805 ( 0.508 -0.383 0.186) 0.663 8.805 ( 0.508 0.383 0.186) 0.663 9.099 ( 1.375 -0.890 -0.113) 1.642 9.099 ( 1.375 0.890 -0.113) 1.642 9.131 ( 0.350 -0.939 -0.703) 1.224 9.131 ( 0.350 0.939 -0.703) 1.224 9.726 ( -0.661 -0.364 -0.239) 0.792 9.726 ( -0.661 0.364 -0.239) 0.792 9.799 ( -1.373 -1.655 0.272) 2.168 9.799 ( -1.373 1.655 0.272) 2.168 ======================= Grid point 18 (11/30) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 5.056 -8.303 -1.524) 9.840 0.612 ( 5.056 8.303 -1.524) 9.840 0.793 ( 1.406 -7.391 4.851) 8.952 0.793 ( 1.406 7.391 4.851) 8.952 0.887 ( 1.504 -2.509 1.166) 3.149 0.887 ( 1.504 2.509 1.166) 3.149 0.932 ( -1.460 -2.946 1.789) 3.743 0.932 ( -1.460 2.946 1.789) 3.743 1.018 ( -1.981 -2.646 -0.950) 3.439 1.018 ( -1.981 2.646 -0.950) 3.439 1.105 ( 3.311 -3.825 -3.899) 6.387 1.105 ( 3.311 3.825 -3.899) 6.387 1.147 ( 2.507 -2.892 1.102) 3.983 1.147 ( 2.507 2.892 1.102) 3.983 1.232 ( 4.543 -0.636 -1.226) 4.748 1.232 ( 4.543 0.636 -1.226) 4.748 1.255 ( 3.694 -1.735 -1.326) 4.291 1.255 ( 3.694 1.735 -1.326) 4.291 1.318 ( 2.472 -1.802 -1.131) 3.262 1.318 ( 2.472 1.802 -1.131) 3.262 1.370 ( 0.498 -0.484 2.379) 2.479 1.370 ( 0.498 0.484 2.379) 2.479 1.426 ( -2.802 -1.433 -0.393) 3.172 1.426 ( -2.802 1.433 -0.393) 3.172 1.493 ( 2.827 -1.623 0.006) 3.259 1.493 ( 2.827 1.623 0.006) 3.259 1.523 ( 2.511 -1.037 0.570) 2.776 1.523 ( 2.511 1.037 0.570) 2.776 1.573 ( 2.571 -0.595 -1.806) 3.197 1.573 ( 2.571 0.595 -1.806) 3.197 1.611 ( 1.178 -1.384 -1.329) 2.252 1.611 ( 1.178 1.384 -1.329) 2.252 1.671 ( -1.427 -1.835 3.187) 3.945 1.671 ( -1.427 1.835 3.187) 3.945 1.724 ( 0.362 -1.338 -0.900) 1.653 1.724 ( 0.362 1.338 -0.900) 1.653 1.787 ( 0.353 -1.233 -1.404) 1.902 1.787 ( 0.353 1.233 -1.404) 1.902 1.811 ( 0.612 -1.031 1.942) 2.282 1.811 ( 0.612 1.031 1.942) 2.282 1.886 ( -1.427 -0.609 -1.142) 1.926 1.886 ( -1.427 0.609 -1.142) 1.926 1.918 ( 0.265 -0.876 -0.632) 1.112 1.918 ( 0.265 0.876 -0.632) 1.112 2.014 ( -0.515 -0.401 -0.223) 0.689 2.014 ( -0.515 0.401 -0.223) 0.689 2.033 ( -1.043 -0.742 1.838) 2.240 2.033 ( -1.043 0.742 1.838) 2.240 2.073 ( -0.460 -1.178 0.543) 1.376 2.073 ( -0.460 1.178 0.543) 1.376 2.151 ( -0.233 -0.615 0.839) 1.067 2.151 ( -0.233 0.615 0.839) 1.067 2.223 ( -0.519 -1.492 0.633) 1.702 2.223 ( -0.519 1.492 0.633) 1.702 2.240 ( -0.445 -1.097 1.447) 1.870 2.240 ( -0.445 1.097 1.447) 1.870 2.341 ( 1.305 -0.986 -4.015) 4.335 2.341 ( 1.305 0.986 -4.015) 4.335 2.396 ( -3.140 -1.101 0.789) 3.420 2.396 ( -3.140 1.101 0.789) 3.420 2.460 ( 1.343 -0.911 0.060) 1.624 2.460 ( 1.343 0.911 0.060) 1.624 2.529 ( -0.988 -1.301 -0.811) 1.824 2.529 ( -0.988 1.301 -0.811) 1.824 2.581 ( -0.069 -3.146 0.897) 3.272 2.581 ( -0.069 3.146 0.897) 3.272 2.633 ( 1.502 -1.004 0.997) 2.064 2.633 ( 1.502 1.004 0.997) 2.064 2.654 ( -0.372 -1.135 -0.729) 1.399 2.654 ( -0.372 1.135 -0.729) 1.399 2.683 ( 0.766 -2.213 -2.437) 3.380 2.683 ( 0.766 2.213 -2.437) 3.380 2.761 ( 0.322 -1.288 0.630) 1.469 2.761 ( 0.322 1.288 0.630) 1.469 2.817 ( -0.701 -1.295 -0.624) 1.599 2.817 ( -0.701 1.295 -0.624) 1.599 2.870 ( 1.026 -1.121 2.186) 2.663 2.870 ( 1.026 1.121 2.186) 2.663 2.908 ( 0.969 -0.423 0.319) 1.104 2.908 ( 0.969 0.423 0.319) 1.104 2.983 ( 1.029 -0.276 1.227) 1.625 2.983 ( 1.029 0.276 1.227) 1.625 3.028 ( 1.916 -1.708 -1.191) 2.830 3.028 ( 1.916 1.708 -1.191) 2.830 3.082 ( 0.260 -0.497 -1.071) 1.209 3.082 ( 0.260 0.497 -1.071) 1.209 3.098 ( -0.423 -2.957 -0.151) 2.991 3.098 ( -0.423 2.957 -0.151) 2.991 3.181 ( 0.885 -1.188 -0.346) 1.522 3.181 ( 0.885 1.188 -0.346) 1.522 3.212 ( 0.657 -0.863 -0.925) 1.425 3.212 ( 0.657 0.863 -0.925) 1.425 3.253 ( -1.188 -0.856 1.269) 1.937 3.253 ( -1.188 0.856 1.269) 1.937 3.290 ( -0.935 -0.925 -0.870) 1.577 3.290 ( -0.935 0.925 -0.870) 1.577 3.326 ( -0.467 -0.413 0.158) 0.643 3.326 ( -0.467 0.413 0.158) 0.643 3.343 ( -0.606 -1.147 -0.801) 1.524 3.343 ( -0.606 1.147 -0.801) 1.524 3.385 ( -0.201 -0.466 0.068) 0.513 3.385 ( -0.201 0.466 0.068) 0.513 3.419 ( -0.652 -0.420 1.383) 1.586 3.419 ( -0.652 0.420 1.383) 1.586 3.546 ( -1.348 -0.513 0.901) 1.701 3.546 ( -1.348 0.513 0.901) 1.701 3.600 ( -0.081 -0.886 1.206) 1.499 3.600 ( -0.081 0.886 1.206) 1.499 3.644 ( -1.064 -0.448 -1.578) 1.955 3.644 ( -1.064 0.448 -1.578) 1.955 3.691 ( 0.438 -0.396 -0.353) 0.688 3.691 ( 0.438 0.396 -0.353) 0.688 3.743 ( 0.309 -1.848 0.047) 1.874 3.743 ( 0.309 1.848 0.047) 1.874 3.891 ( -1.036 -0.695 0.329) 1.291 3.891 ( -1.036 0.695 0.329) 1.291 3.907 ( -1.261 -0.483 0.133) 1.357 3.907 ( -1.261 0.483 0.133) 1.357 4.006 ( -0.219 -0.142 -0.258) 0.367 4.006 ( -0.219 0.142 -0.258) 0.367 4.243 ( 0.073 -0.179 0.015) 0.194 4.243 ( 0.073 0.179 0.015) 0.194 4.251 ( 0.084 -0.190 -0.017) 0.208 4.251 ( 0.084 0.190 -0.017) 0.208 4.376 ( -0.287 -0.354 -0.098) 0.466 4.376 ( -0.287 0.354 -0.098) 0.466 4.394 ( -0.464 -0.235 0.002) 0.520 4.394 ( -0.464 0.235 0.002) 0.520 4.616 ( 0.023 -0.162 0.525) 0.550 4.616 ( 0.023 0.162 0.525) 0.550 4.654 ( 0.249 -0.043 -0.779) 0.819 4.654 ( 0.249 0.043 -0.779) 0.819 4.898 ( -0.210 -0.124 -0.007) 0.244 4.898 ( -0.210 0.124 -0.007) 0.244 4.928 ( 0.126 -0.517 -0.037) 0.533 4.928 ( 0.126 0.517 -0.037) 0.533 5.071 ( 0.086 -0.362 0.096) 0.384 5.071 ( 0.086 0.362 0.096) 0.384 5.095 ( -0.174 -0.479 0.018) 0.510 5.095 ( -0.174 0.479 0.018) 0.510 5.202 ( -0.623 -0.417 0.105) 0.757 5.202 ( -0.623 0.417 0.105) 0.757 5.227 ( -0.456 -0.512 -0.021) 0.686 5.227 ( -0.456 0.512 -0.021) 0.686 5.359 ( -1.153 -0.235 -0.134) 1.185 5.359 ( -1.153 0.235 -0.134) 1.185 5.403 ( -0.560 -0.152 0.087) 0.587 5.403 ( -0.560 0.152 0.087) 0.587 5.528 ( -0.078 -0.500 -0.230) 0.556 5.528 ( -0.078 0.500 -0.230) 0.556 5.571 ( -0.231 -0.130 0.162) 0.311 5.571 ( -0.231 0.130 0.162) 0.311 6.062 ( 1.293 -0.196 -0.298) 1.341 6.062 ( 1.293 0.196 -0.298) 1.341 6.069 ( 1.563 -0.166 0.213) 1.586 6.069 ( 1.563 0.166 0.213) 1.586 6.196 ( 0.254 -0.128 0.337) 0.441 6.196 ( 0.254 0.128 0.337) 0.441 6.263 ( -0.530 -0.191 0.033) 0.564 6.263 ( -0.530 0.191 0.033) 0.564 6.468 ( -0.578 -0.159 0.151) 0.618 6.468 ( -0.578 0.159 0.151) 0.618 6.476 ( -0.893 -0.173 -0.196) 0.930 6.476 ( -0.893 0.173 -0.196) 0.930 7.005 ( -0.682 -0.583 0.123) 0.906 7.005 ( -0.682 0.583 0.123) 0.906 7.063 ( 0.336 -0.642 -0.339) 0.800 7.063 ( 0.336 0.642 -0.339) 0.800 7.214 ( -0.211 -0.098 0.007) 0.233 7.214 ( -0.211 0.098 0.007) 0.233 7.276 ( 0.253 -1.176 0.032) 1.203 7.276 ( 0.253 1.176 0.032) 1.203 7.550 ( -0.760 -0.220 -0.264) 0.834 7.550 ( -0.760 0.220 -0.264) 0.834 7.613 ( 0.074 -0.533 0.245) 0.591 7.613 ( 0.074 0.533 0.245) 0.591 8.521 ( -0.000 -0.330 -0.054) 0.334 8.521 ( -0.000 0.330 -0.054) 0.334 8.580 ( 0.421 -0.094 0.144) 0.454 8.580 ( 0.421 0.094 0.144) 0.454 8.760 ( -1.133 -1.003 -0.445) 1.578 8.760 ( -1.133 1.003 -0.445) 1.578 8.808 ( -0.193 -0.128 0.414) 0.475 8.808 ( -0.193 0.128 0.414) 0.475 9.128 ( 1.117 -1.613 -0.148) 1.968 9.128 ( 1.117 1.613 -0.148) 1.968 9.140 ( 0.642 -2.034 -0.319) 2.157 9.140 ( 0.642 2.034 -0.319) 2.157 9.717 ( -0.033 -0.751 -0.029) 0.752 9.717 ( -0.033 0.751 -0.029) 0.752 9.768 ( -1.437 -0.977 0.110) 1.741 9.768 ( -1.437 0.977 0.110) 1.741 ======================= Grid point 20 (12/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -5.754 -0.000) 5.754 0.680 ( 0.000 5.754 0.000) 5.754 0.808 ( 0.000 -3.577 0.000) 3.577 0.808 ( 0.000 3.577 0.000) 3.577 0.882 ( 0.000 -2.085 0.000) 2.085 0.882 ( 0.000 2.085 0.000) 2.085 0.930 ( 0.000 -1.417 0.000) 1.417 0.930 ( 0.000 1.417 0.000) 1.417 0.995 ( 0.000 -1.634 0.000) 1.634 0.995 ( 0.000 1.634 0.000) 1.634 1.125 ( 0.000 -2.862 0.000) 2.862 1.125 ( 0.000 2.862 0.000) 2.862 1.186 ( 0.000 -1.358 0.000) 1.358 1.186 ( -0.000 1.358 0.000) 1.358 1.276 ( 0.000 -3.207 0.000) 3.207 1.276 ( 0.000 3.207 0.000) 3.207 1.298 ( -0.000 -0.955 0.000) 0.955 1.298 ( 0.000 0.955 -0.000) 0.955 1.341 ( 0.000 -2.634 0.000) 2.634 1.341 ( 0.000 2.634 -0.000) 2.634 1.360 ( 0.000 -0.221 0.000) 0.221 1.360 ( -0.000 0.221 0.000) 0.221 1.415 ( 0.000 -0.335 -0.000) 0.335 1.415 ( 0.000 0.336 -0.000) 0.336 1.480 ( -0.000 -1.783 0.000) 1.783 1.480 ( -0.000 1.783 0.000) 1.783 1.572 ( -0.000 -1.498 -0.000) 1.498 1.572 ( -0.000 1.498 -0.000) 1.498 1.602 ( 0.000 -0.155 0.000) 0.155 1.602 ( 0.000 0.155 0.000) 0.155 1.628 ( 0.000 -1.630 0.000) 1.630 1.628 ( -0.000 1.630 0.000) 1.630 1.698 ( 0.000 -1.946 -0.000) 1.946 1.698 ( 0.000 1.946 0.000) 1.946 1.743 ( 0.000 -1.865 0.000) 1.865 1.743 ( 0.000 1.865 -0.000) 1.865 1.765 ( 0.000 -3.520 0.000) 3.520 1.765 ( -0.000 3.520 -0.000) 3.520 1.825 ( -0.000 -1.063 -0.000) 1.063 1.825 ( 0.000 1.063 -0.000) 1.063 1.877 ( 0.000 -1.414 0.000) 1.414 1.877 ( 0.000 1.414 0.000) 1.414 1.934 ( 0.000 -0.256 0.000) 0.256 1.934 ( 0.000 0.256 0.000) 0.256 1.995 ( 0.000 -0.659 -0.000) 0.659 1.995 ( 0.000 0.660 0.000) 0.660 2.011 ( 0.000 -0.011 -0.000) 0.011 2.011 ( 0.000 0.011 0.000) 0.011 2.083 ( 0.000 -2.030 0.000) 2.030 2.083 ( 0.000 2.030 -0.000) 2.030 2.171 ( 0.000 -1.689 0.000) 1.689 2.171 ( 0.000 1.689 0.000) 1.689 2.194 ( -0.000 -0.743 -0.000) 0.743 2.194 ( -0.000 0.743 -0.000) 0.743 2.242 ( 0.000 -2.601 -0.000) 2.601 2.242 ( 0.000 2.601 0.000) 2.601 2.315 ( -0.000 -1.825 -0.000) 1.825 2.315 ( 0.000 1.825 -0.000) 1.825 2.370 ( 0.000 -0.741 -0.000) 0.741 2.370 ( 0.000 0.741 0.000) 0.741 2.477 ( 0.000 -1.581 0.000) 1.581 2.477 ( 0.000 1.581 -0.000) 1.581 2.504 ( 0.000 -1.512 0.000) 1.512 2.504 ( 0.000 1.512 0.000) 1.512 2.605 ( 0.000 -0.922 -0.000) 0.922 2.605 ( -0.000 0.922 0.000) 0.922 2.622 ( 0.000 -1.702 0.000) 1.702 2.622 ( 0.000 1.702 0.000) 1.702 2.660 ( 0.000 -0.918 -0.000) 0.918 2.660 ( 0.000 0.918 -0.000) 0.918 2.708 ( -0.000 -3.990 0.000) 3.990 2.708 ( 0.000 3.990 0.000) 3.990 2.752 ( 0.000 -2.322 0.000) 2.322 2.752 ( 0.000 2.322 0.000) 2.322 2.814 ( 0.000 -0.798 0.000) 0.798 2.814 ( -0.000 0.798 0.000) 0.798 2.872 ( 0.000 -1.040 0.000) 1.040 2.872 ( 0.000 1.040 0.000) 1.040 2.928 ( 0.000 -0.906 0.000) 0.906 2.928 ( 0.000 0.906 0.000) 0.906 2.987 ( 0.000 -1.353 0.000) 1.353 2.987 ( 0.000 1.353 0.000) 1.353 3.069 ( 0.000 -0.856 0.000) 0.856 3.069 ( 0.000 0.856 -0.000) 0.856 3.085 ( 0.000 -1.169 0.000) 1.169 3.085 ( -0.000 1.169 -0.000) 1.169 3.098 ( 0.000 -0.544 0.000) 0.544 3.098 ( 0.000 0.544 0.000) 0.544 3.182 ( -0.000 -0.804 0.000) 0.804 3.182 ( 0.000 0.804 -0.000) 0.804 3.213 ( 0.000 -0.938 0.000) 0.938 3.213 ( 0.000 0.938 -0.000) 0.938 3.254 ( 0.000 -0.639 0.000) 0.639 3.254 ( 0.000 0.639 0.000) 0.639 3.272 ( 0.000 -0.988 -0.000) 0.988 3.272 ( -0.000 0.988 -0.000) 0.988 3.308 ( 0.000 -0.888 0.000) 0.888 3.308 ( 0.000 0.888 0.000) 0.888 3.339 ( 0.000 -0.252 -0.000) 0.252 3.339 ( 0.000 0.252 -0.000) 0.252 3.387 ( 0.000 -0.166 0.000) 0.166 3.387 ( 0.000 0.166 0.000) 0.166 3.420 ( -0.000 -0.363 0.000) 0.363 3.420 ( 0.000 0.363 -0.000) 0.363 3.529 ( -0.000 -0.248 -0.000) 0.248 3.529 ( 0.000 0.248 -0.000) 0.248 3.600 ( 0.000 -0.054 0.000) 0.054 3.600 ( 0.000 0.054 -0.000) 0.054 3.628 ( 0.000 -0.834 0.000) 0.834 3.628 ( 0.000 0.834 -0.000) 0.834 3.694 ( 0.000 -0.185 0.000) 0.185 3.694 ( 0.000 0.185 0.000) 0.185 3.745 ( -0.000 -1.695 0.000) 1.695 3.745 ( 0.000 1.695 0.000) 1.695 3.872 ( 0.000 -0.503 -0.000) 0.503 3.872 ( 0.000 0.503 -0.000) 0.503 3.899 ( 0.000 -0.621 -0.000) 0.621 3.899 ( 0.000 0.621 -0.000) 0.621 4.003 ( 0.000 -0.135 0.000) 0.135 4.003 ( 0.000 0.135 0.000) 0.135 4.243 ( 0.000 -0.112 0.000) 0.112 4.243 ( 0.000 0.112 -0.000) 0.112 4.252 ( 0.000 -0.026 0.000) 0.026 4.252 ( 0.000 0.026 0.000) 0.026 4.372 ( 0.000 -0.113 0.000) 0.113 4.372 ( 0.000 0.113 0.000) 0.113 4.388 ( 0.000 -0.075 0.000) 0.075 4.388 ( -0.000 0.075 0.000) 0.075 4.617 ( 0.000 -0.186 0.000) 0.186 4.617 ( 0.000 0.186 0.000) 0.186 4.656 ( 0.000 -0.077 -0.000) 0.077 4.656 ( 0.000 0.077 -0.000) 0.077 4.895 ( 0.000 -0.210 0.000) 0.210 4.895 ( 0.000 0.210 0.000) 0.210 4.930 ( 0.000 -0.542 -0.000) 0.542 4.930 ( 0.000 0.542 0.000) 0.542 5.072 ( 0.000 -0.426 0.000) 0.426 5.072 ( 0.000 0.426 0.000) 0.426 5.092 ( 0.000 -0.471 0.000) 0.471 5.092 ( 0.000 0.471 0.000) 0.471 5.195 ( 0.000 -0.443 0.000) 0.443 5.195 ( 0.000 0.443 0.000) 0.443 5.222 ( 0.000 -0.586 0.000) 0.586 5.222 ( 0.000 0.586 -0.000) 0.586 5.346 ( 0.000 -0.188 0.000) 0.188 5.346 ( 0.000 0.188 0.000) 0.188 5.397 ( 0.000 -0.222 -0.000) 0.222 5.397 ( 0.000 0.222 0.000) 0.222 5.527 ( 0.000 -0.549 -0.000) 0.549 5.527 ( 0.000 0.549 -0.000) 0.549 5.569 ( 0.000 -0.024 0.000) 0.024 5.569 ( 0.000 0.024 0.000) 0.024 6.074 ( 0.000 -0.195 0.000) 0.195 6.074 ( 0.000 0.195 0.000) 0.195 6.089 ( 0.000 -0.150 0.000) 0.150 6.089 ( 0.000 0.150 0.000) 0.150 6.201 ( 0.000 -0.170 0.000) 0.170 6.201 ( 0.000 0.170 0.000) 0.170 6.258 ( 0.000 -0.117 0.000) 0.117 6.258 ( 0.000 0.117 -0.000) 0.117 6.461 ( 0.000 -0.128 0.000) 0.128 6.461 ( 0.000 0.128 0.000) 0.128 6.465 ( 0.000 -0.174 -0.000) 0.174 6.465 ( 0.000 0.174 -0.000) 0.174 6.997 ( 0.000 -0.081 0.000) 0.081 6.997 ( 0.000 0.081 0.000) 0.081 7.067 ( 0.000 -0.661 0.000) 0.661 7.067 ( 0.000 0.661 -0.000) 0.661 7.212 ( 0.000 -0.027 0.000) 0.027 7.212 ( 0.000 0.027 0.000) 0.027 7.279 ( 0.000 -1.291 0.000) 1.291 7.279 ( 0.000 1.291 0.000) 1.291 7.540 ( 0.000 -0.243 0.000) 0.243 7.540 ( 0.000 0.243 -0.000) 0.243 7.614 ( 0.000 -0.653 -0.000) 0.653 7.614 ( 0.000 0.653 0.000) 0.653 8.522 ( 0.000 -0.197 0.000) 0.197 8.522 ( 0.000 0.197 0.000) 0.197 8.585 ( 0.000 -0.084 0.000) 0.084 8.585 ( 0.000 0.084 0.000) 0.084 8.745 ( 0.000 -0.994 0.000) 0.994 8.745 ( 0.000 0.994 -0.000) 0.994 8.805 ( 0.000 -0.133 -0.000) 0.133 8.805 ( 0.000 0.133 0.000) 0.133 9.139 ( 0.000 -2.940 -0.000) 2.940 9.139 ( 0.000 2.940 0.000) 2.940 9.150 ( 0.000 -3.124 0.000) 3.124 9.150 ( 0.000 3.124 0.000) 3.124 9.720 ( 0.000 -1.955 0.000) 1.955 9.720 ( 0.000 1.955 0.000) 1.955 9.749 ( 0.000 -1.583 0.000) 1.583 9.749 ( 0.000 1.583 0.000) 1.583 ======================= Grid point 35 (13/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( -11.398 0.000 13.683) 17.808 0.271 ( 2.623 0.000 13.374) 13.628 0.531 ( -3.713 0.000 -5.868) 6.944 0.577 ( 9.337 0.000 -15.431) 18.036 0.645 ( -4.338 0.000 26.921) 27.268 0.702 ( -2.623 0.000 -1.381) 2.964 0.756 ( 7.670 0.000 -6.884) 10.306 0.912 ( -1.439 0.000 4.669) 4.885 1.016 ( 0.903 0.000 -5.302) 5.378 1.036 ( -2.424 0.000 4.912) 5.478 1.099 ( -2.459 0.000 0.310) 2.479 1.104 ( 0.118 0.000 -5.201) 5.202 1.121 ( 0.843 0.000 -0.362) 0.917 1.173 ( 1.510 0.000 -3.662) 3.961 1.181 ( 0.127 0.000 5.514) 5.516 1.212 ( 2.275 0.000 2.636) 3.482 1.216 ( -2.653 0.000 -2.552) 3.681 1.251 ( 0.706 0.000 -2.429) 2.529 1.269 ( -2.942 0.000 1.428) 3.270 1.287 ( 2.139 0.000 -1.104) 2.407 1.304 ( -1.666 0.000 1.710) 2.387 1.332 ( 1.412 0.000 -0.799) 1.623 1.334 ( 0.935 0.000 -2.425) 2.599 1.371 ( -1.020 0.000 -3.130) 3.292 1.400 ( -1.524 0.000 3.742) 4.040 1.479 ( 1.339 0.000 -1.500) 2.011 1.521 ( -1.940 0.000 2.025) 2.804 1.533 ( 0.923 0.000 -1.006) 1.366 1.542 ( 0.484 0.000 -0.563) 0.743 1.575 ( 1.123 0.000 -0.426) 1.201 1.578 ( -0.681 0.000 -1.315) 1.481 1.620 ( 0.173 0.000 0.300) 0.346 1.623 ( 1.453 0.000 0.091) 1.456 1.655 ( 3.565 0.000 -5.845) 6.847 1.677 ( -0.938 0.000 3.037) 3.178 1.683 ( -0.771 0.000 -3.537) 3.620 1.790 ( 1.161 0.000 0.605) 1.309 1.826 ( -0.502 0.000 1.747) 1.817 1.861 ( 3.701 0.000 1.032) 3.842 1.871 ( -2.192 0.000 -0.925) 2.379 1.889 ( -3.257 0.000 -0.607) 3.313 1.904 ( 6.265 0.000 -0.780) 6.313 1.929 ( 0.554 0.000 -0.315) 0.638 1.949 ( 0.656 0.000 -3.182) 3.249 1.976 ( -0.745 0.000 2.782) 2.880 2.007 ( -4.129 0.000 0.685) 4.186 2.027 ( 4.043 0.000 -0.975) 4.159 2.058 ( 0.876 0.000 -2.853) 2.985 2.123 ( -0.875 0.000 1.578) 1.804 2.146 ( -1.385 0.000 -0.390) 1.439 2.158 ( -1.011 0.000 -0.343) 1.068 2.167 ( -1.648 0.000 0.999) 1.927 2.177 ( 0.211 0.000 -1.033) 1.054 2.197 ( 0.680 0.000 -1.228) 1.404 2.234 ( -0.950 0.000 2.244) 2.437 2.250 ( -0.166 0.000 1.093) 1.106 2.280 ( -1.842 0.000 1.115) 2.153 2.288 ( 0.347 0.000 -0.035) 0.349 2.370 ( 0.995 0.000 -2.368) 2.568 2.372 ( -0.174 0.000 0.405) 0.441 2.437 ( 1.284 0.000 0.591) 1.414 2.442 ( -0.113 0.000 -0.315) 0.335 2.459 ( -0.147 0.000 1.697) 1.704 2.462 ( 0.851 0.000 2.206) 2.365 2.549 ( -0.273 0.000 1.400) 1.426 2.550 ( -1.355 0.000 -0.289) 1.386 2.579 ( -1.128 0.000 -1.524) 1.896 2.631 ( 0.199 0.000 1.189) 1.205 2.632 ( -0.208 0.000 -5.938) 5.942 2.661 ( -0.201 0.000 -0.778) 0.803 2.737 ( 0.577 0.000 -1.154) 1.290 2.738 ( -0.668 0.000 -2.093) 2.197 2.760 ( 0.367 0.000 0.014) 0.367 2.766 ( 0.227 0.000 1.379) 1.397 2.817 ( 1.810 0.000 2.801) 3.334 2.831 ( -0.672 0.000 0.634) 0.924 2.858 ( 0.106 0.000 0.617) 0.626 2.872 ( -0.079 0.000 2.505) 2.506 2.905 ( -0.114 0.000 -1.512) 1.516 2.905 ( 0.561 0.000 0.064) 0.565 2.920 ( 0.902 0.000 -1.640) 1.871 2.952 ( -1.228 0.000 -1.052) 1.617 3.017 ( 0.112 0.000 0.214) 0.242 3.018 ( -0.979 0.000 0.441) 1.074 3.073 ( 1.684 0.000 2.625) 3.119 3.089 ( -1.393 0.000 -0.125) 1.399 3.110 ( -0.852 0.000 0.916) 1.251 3.120 ( 1.317 0.000 -1.815) 2.243 3.160 ( 0.392 0.000 1.155) 1.220 3.189 ( 0.711 0.000 3.302) 3.378 3.211 ( -1.468 0.000 1.383) 2.017 3.220 ( 0.689 0.000 -2.556) 2.648 3.263 ( 1.065 0.000 -2.625) 2.833 3.273 ( 0.125 0.000 -0.982) 0.990 3.309 ( 0.904 0.000 -2.006) 2.200 3.312 ( 0.049 0.000 0.381) 0.384 3.337 ( -1.705 0.000 1.238) 2.106 3.370 ( 0.346 0.000 -1.537) 1.576 3.389 ( 0.944 0.000 0.463) 1.052 3.389 ( -0.800 0.000 2.360) 2.492 3.394 ( -1.815 0.000 2.891) 3.413 3.456 ( -4.534 0.000 1.369) 4.736 3.458 ( 1.338 0.000 -2.141) 2.525 3.512 ( 1.339 0.000 -1.583) 2.074 3.561 ( -0.740 0.000 2.051) 2.180 3.575 ( 2.914 0.000 -0.217) 2.922 3.591 ( -0.624 0.000 -1.546) 1.667 3.600 ( 0.628 0.000 -1.179) 1.335 3.664 ( 0.761 0.000 1.521) 1.701 3.678 ( 0.480 0.000 0.656) 0.813 3.684 ( 1.073 0.000 1.054) 1.505 3.699 ( -5.218 0.000 -0.794) 5.278 3.758 ( -0.812 0.000 6.529) 6.579 3.797 ( -0.626 0.000 4.710) 4.752 3.896 ( 1.053 0.000 -5.016) 5.126 3.911 ( -0.169 0.000 -5.644) 5.646 3.935 ( -0.060 0.000 1.990) 1.991 3.948 ( -0.159 0.000 4.002) 4.005 3.982 ( -0.091 0.000 -2.631) 2.632 4.014 ( 0.211 0.000 -2.140) 2.150 4.233 ( -0.152 0.000 0.137) 0.205 4.235 ( 0.125 0.000 0.312) 0.336 4.237 ( 0.182 0.000 -0.200) 0.270 4.246 ( 0.309 0.000 -0.677) 0.744 4.378 ( -0.194 0.000 0.560) 0.593 4.390 ( 0.044 0.000 -0.506) 0.508 4.413 ( -0.122 0.000 0.467) 0.483 4.418 ( -0.031 0.000 -0.011) 0.033 4.614 ( 0.714 0.000 0.945) 1.184 4.624 ( 0.286 0.000 0.985) 1.025 4.639 ( -0.938 0.000 -1.039) 1.400 4.646 ( -1.041 0.000 -1.294) 1.660 4.901 ( -0.107 0.000 -0.142) 0.178 4.904 ( 0.164 0.000 -0.355) 0.391 4.912 ( 0.221 0.000 0.517) 0.562 4.924 ( -0.211 0.000 -0.559) 0.598 5.071 ( 0.335 0.000 0.735) 0.808 5.083 ( -0.315 0.000 1.029) 1.076 5.084 ( -0.152 0.000 -0.408) 0.436 5.101 ( 0.331 0.000 -0.665) 0.743 5.216 ( -0.106 0.000 0.435) 0.448 5.228 ( 0.097 0.000 0.307) 0.322 5.229 ( 0.143 0.000 -0.650) 0.665 5.235 ( -0.046 0.000 -0.414) 0.417 5.400 ( 0.039 0.000 0.316) 0.319 5.411 ( 0.049 0.000 -0.658) 0.660 5.415 ( -0.250 0.000 0.793) 0.832 5.427 ( 0.157 0.000 -0.338) 0.372 5.536 ( -0.313 0.000 1.059) 1.105 5.549 ( -0.485 0.000 1.064) 1.169 5.559 ( 0.277 0.000 -0.990) 1.028 5.570 ( 0.431 0.000 -0.867) 0.968 6.014 ( 0.264 0.000 0.638) 0.690 6.016 ( -0.456 0.000 0.454) 0.644 6.029 ( 0.086 0.000 0.883) 0.887 6.045 ( -0.401 0.000 -0.666) 0.777 6.208 ( -0.073 0.000 1.425) 1.427 6.243 ( 0.233 0.000 -1.728) 1.743 6.284 ( 0.507 0.000 0.661) 0.834 6.298 ( 0.108 0.000 -0.612) 0.622 6.484 ( 0.510 0.000 0.182) 0.542 6.493 ( -0.447 0.000 -0.623) 0.767 6.501 ( 0.545 0.000 -0.223) 0.589 6.503 ( -0.088 0.000 -0.368) 0.379 7.004 ( -0.204 0.000 1.473) 1.487 7.031 ( -0.059 0.000 -0.876) 0.878 7.075 ( -1.096 0.000 1.104) 1.556 7.082 ( 0.474 0.000 0.508) 0.694 7.230 ( -0.321 0.000 0.737) 0.804 7.248 ( 0.703 0.000 -0.576) 0.909 7.271 ( -0.550 0.000 -0.063) 0.553 7.296 ( -0.580 0.000 -1.997) 2.079 7.579 ( -0.320 0.000 0.808) 0.869 7.590 ( -0.540 0.000 1.006) 1.142 7.593 ( 0.234 0.000 -0.528) 0.577 7.610 ( 0.489 0.000 -0.799) 0.937 8.511 ( -0.088 0.000 1.239) 1.243 8.538 ( -0.071 0.000 0.884) 0.887 8.541 ( -0.161 0.000 -1.598) 1.606 8.559 ( 0.004 0.000 -0.993) 0.993 8.777 ( 0.031 0.000 0.246) 0.247 8.781 ( 0.568 0.000 -0.149) 0.587 8.806 ( -0.226 0.000 0.583) 0.625 8.812 ( 0.031 0.000 0.031) 0.044 9.066 ( 0.208 0.000 0.302) 0.367 9.074 ( -0.004 0.000 -0.324) 0.324 9.122 ( 1.298 0.000 -0.351) 1.345 9.123 ( -4.962 0.000 -0.346) 4.974 9.698 ( 0.638 0.000 1.381) 1.521 9.728 ( -0.791 0.000 -1.433) 1.637 9.827 ( 1.063 0.000 0.872) 1.375 9.845 ( -0.376 0.000 -0.866) 0.944 ======================= Grid point 36 (14/30) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 7.413 0.000 9.908) 12.375 0.513 ( 21.994 0.000 0.218) 21.995 0.585 ( 8.418 0.000 -14.432) 16.708 0.718 ( 6.574 0.000 13.046) 14.609 0.751 ( 3.525 0.000 7.995) 8.737 0.784 ( 9.109 0.000 -12.452) 15.428 0.920 ( 2.267 0.000 2.267) 3.206 0.922 ( 2.705 0.000 -1.991) 3.359 0.985 ( -1.365 0.000 -0.202) 1.380 1.013 ( -0.830 0.000 5.736) 5.796 1.054 ( 0.573 0.000 -1.116) 1.254 1.119 ( -1.573 0.000 0.972) 1.849 1.124 ( 0.843 0.000 -0.202) 0.867 1.165 ( 1.605 0.000 1.050) 1.918 1.189 ( -2.262 0.000 2.029) 3.038 1.203 ( 1.978 0.000 -6.242) 6.548 1.203 ( 0.243 0.000 0.544) 0.596 1.247 ( 0.693 0.000 0.460) 0.832 1.282 ( -0.469 0.000 -1.625) 1.691 1.289 ( -1.209 0.000 1.814) 2.180 1.313 ( 4.252 0.000 1.871) 4.645 1.349 ( 0.206 0.000 0.102) 0.230 1.361 ( -0.309 0.000 0.026) 0.310 1.381 ( 3.462 0.000 2.211) 4.108 1.454 ( 5.514 0.000 -7.157) 9.034 1.488 ( -1.583 0.000 -0.806) 1.776 1.495 ( -1.495 0.000 0.962) 1.778 1.508 ( 0.438 0.000 -1.381) 1.448 1.520 ( -1.337 0.000 -0.021) 1.337 1.587 ( 1.966 0.000 -1.295) 2.354 1.610 ( -2.094 0.000 0.331) 2.120 1.628 ( 1.682 0.000 0.232) 1.698 1.653 ( 0.580 0.000 -3.667) 3.713 1.684 ( 4.500 0.000 -1.968) 4.912 1.711 ( 3.016 0.000 3.688) 4.764 1.724 ( 3.655 0.000 -5.161) 6.324 1.785 ( -0.955 0.000 -1.322) 1.630 1.802 ( -2.812 0.000 0.203) 2.819 1.824 ( -1.254 0.000 2.970) 3.224 1.864 ( -5.986 0.000 0.094) 5.986 1.891 ( 3.035 0.000 -2.652) 4.031 1.931 ( -1.483 0.000 6.153) 6.329 1.939 ( 2.342 0.000 -2.661) 3.545 1.954 ( 1.887 0.000 -2.098) 2.822 1.958 ( 0.608 0.000 -2.128) 2.213 2.006 ( -1.366 0.000 1.973) 2.400 2.047 ( -2.121 0.000 -3.700) 4.265 2.059 ( -2.173 0.000 2.003) 2.956 2.059 ( -3.292 0.000 -2.222) 3.972 2.120 ( -0.395 0.000 1.272) 1.332 2.127 ( 0.925 0.000 -0.715) 1.169 2.159 ( 0.297 0.000 -2.239) 2.258 2.168 ( -2.882 0.000 1.247) 3.140 2.172 ( -0.846 0.000 3.867) 3.959 2.222 ( 0.542 0.000 -0.651) 0.847 2.263 ( 0.889 0.000 0.125) 0.898 2.285 ( 0.423 0.000 -0.947) 1.037 2.339 ( 2.849 0.000 -0.620) 2.916 2.395 ( 1.745 0.000 1.348) 2.205 2.398 ( 1.435 0.000 -0.456) 1.506 2.433 ( -1.737 0.000 1.194) 2.108 2.440 ( -1.492 0.000 -0.088) 1.494 2.485 ( 3.439 0.000 -1.309) 3.680 2.494 ( 2.258 0.000 -2.193) 3.147 2.540 ( -0.682 0.000 0.156) 0.700 2.563 ( -0.965 0.000 -0.844) 1.282 2.582 ( 1.954 0.000 1.244) 2.316 2.619 ( -2.929 0.000 -0.005) 2.929 2.657 ( 0.913 0.000 0.341) 0.975 2.661 ( 2.399 0.000 0.349) 2.424 2.719 ( 0.933 0.000 -2.342) 2.521 2.745 ( 1.144 0.000 -0.621) 1.301 2.772 ( -0.228 0.000 1.365) 1.384 2.779 ( 1.391 0.000 -1.440) 2.002 2.810 ( -2.511 0.000 0.067) 2.512 2.830 ( -0.166 0.000 2.475) 2.481 2.852 ( 0.969 0.000 1.058) 1.435 2.900 ( 1.738 0.000 1.288) 2.163 2.912 ( 0.662 0.000 -0.892) 1.111 2.914 ( 0.746 0.000 -1.350) 1.543 2.941 ( 0.111 0.000 0.082) 0.138 2.951 ( 1.479 0.000 0.605) 1.598 2.987 ( -1.246 0.000 -0.851) 1.508 3.021 ( 0.150 0.000 0.218) 0.265 3.065 ( -1.741 0.000 3.080) 3.538 3.069 ( -1.040 0.000 -0.376) 1.106 3.082 ( -1.212 0.000 0.103) 1.216 3.149 ( 1.618 0.000 -1.721) 2.362 3.171 ( 0.251 0.000 1.385) 1.407 3.188 ( -4.489 0.000 1.357) 4.690 3.189 ( -0.245 0.000 -1.218) 1.243 3.216 ( 0.430 0.000 3.014) 3.044 3.242 ( -0.620 0.000 -0.599) 0.862 3.260 ( -0.627 0.000 -2.283) 2.368 3.298 ( -0.288 0.000 -1.364) 1.394 3.305 ( -0.244 0.000 1.092) 1.119 3.313 ( -0.422 0.000 0.036) 0.424 3.352 ( -2.228 0.000 2.466) 3.324 3.357 ( -0.887 0.000 -1.162) 1.462 3.389 ( -0.032 0.000 1.381) 1.381 3.408 ( 0.064 0.000 0.793) 0.795 3.409 ( -0.041 0.000 1.868) 1.869 3.462 ( -0.118 0.000 -0.716) 0.726 3.502 ( -1.536 0.000 -0.150) 1.543 3.564 ( 0.398 0.000 0.950) 1.030 3.591 ( 0.107 0.000 0.164) 0.196 3.605 ( -0.838 0.000 0.891) 1.223 3.623 ( 0.029 0.000 0.074) 0.079 3.640 ( 0.828 0.000 -0.310) 0.884 3.673 ( -0.052 0.000 -0.678) 0.679 3.706 ( 2.340 0.000 -3.163) 3.934 3.708 ( 0.062 0.000 3.508) 3.508 3.744 ( -1.517 0.000 6.754) 6.922 3.769 ( -3.067 0.000 4.888) 5.770 3.879 ( -0.862 0.000 -6.168) 6.228 3.892 ( -0.495 0.000 -4.799) 4.825 3.932 ( -0.807 0.000 2.518) 2.644 3.948 ( -0.662 0.000 3.473) 3.536 3.974 ( -0.002 0.000 -2.623) 2.623 3.999 ( -0.803 0.000 -2.533) 2.657 4.236 ( 0.221 0.000 0.157) 0.271 4.242 ( 0.253 0.000 -0.115) 0.278 4.243 ( 0.464 0.000 0.251) 0.527 4.253 ( 0.308 0.000 -1.057) 1.101 4.374 ( -0.294 0.000 0.533) 0.609 4.386 ( -0.320 0.000 -0.324) 0.455 4.408 ( -0.458 0.000 0.494) 0.674 4.411 ( -0.523 0.000 0.009) 0.523 4.626 ( 0.181 0.000 -1.270) 1.283 4.630 ( 0.132 0.000 1.443) 1.449 4.633 ( -0.106 0.000 -0.878) 0.885 4.636 ( 0.509 0.000 1.416) 1.505 4.899 ( -0.113 0.000 -0.061) 0.128 4.907 ( 0.145 0.000 -0.308) 0.341 4.917 ( 0.041 0.000 0.788) 0.789 4.922 ( 0.229 0.000 -0.783) 0.815 5.075 ( -0.153 0.000 0.814) 0.828 5.079 ( -0.154 0.000 -0.565) 0.586 5.081 ( 0.023 0.000 0.516) 0.517 5.103 ( 0.000 0.000 -0.640) 0.640 5.209 ( -0.642 0.000 0.476) 0.799 5.223 ( -0.449 0.000 -0.702) 0.833 5.227 ( -0.295 0.000 0.434) 0.525 5.234 ( -0.078 0.000 -0.820) 0.824 5.390 ( -0.980 0.000 0.513) 1.106 5.398 ( -1.413 0.000 0.931) 1.692 5.403 ( -0.568 0.000 -0.818) 0.996 5.419 ( -0.666 0.000 -0.413) 0.784 5.532 ( -0.379 0.000 1.086) 1.150 5.546 ( -0.094 0.000 0.792) 0.797 5.561 ( 0.123 0.000 -0.875) 0.884 5.575 ( 0.122 0.000 -0.628) 0.640 6.030 ( 1.437 0.000 0.384) 1.487 6.043 ( 1.971 0.000 0.831) 2.139 6.046 ( 1.242 0.000 0.997) 1.593 6.047 ( 0.786 0.000 0.184) 0.807 6.209 ( -0.205 0.000 1.330) 1.345 6.241 ( 0.105 0.000 -1.874) 1.877 6.250 ( -2.470 0.000 2.105) 3.246 6.278 ( -1.515 0.000 -1.523) 2.148 6.475 ( -0.864 0.000 -0.875) 1.229 6.480 ( -0.740 0.000 0.380) 0.831 6.490 ( -0.829 0.000 -0.589) 1.017 6.493 ( -0.904 0.000 -0.090) 0.909 7.005 ( -0.127 0.000 1.656) 1.660 7.032 ( 0.366 0.000 -0.830) 0.907 7.061 ( -0.138 0.000 0.320) 0.349 7.074 ( -1.365 0.000 1.208) 1.823 7.223 ( -0.435 0.000 0.381) 0.579 7.249 ( -0.814 0.000 0.191) 0.836 7.255 ( -1.506 0.000 1.628) 2.218 7.267 ( 0.859 0.000 -1.656) 1.865 7.571 ( -0.435 0.000 0.886) 0.988 7.576 ( -0.941 0.000 0.893) 1.297 7.593 ( -0.110 0.000 -0.648) 0.658 7.616 ( 0.218 0.000 -0.707) 0.740 8.517 ( 0.236 0.000 1.261) 1.283 8.540 ( -0.039 0.000 0.980) 0.980 8.543 ( 0.694 0.000 -1.381) 1.546 8.564 ( 0.568 0.000 -1.003) 1.153 8.782 ( -1.063 0.000 -0.083) 1.066 8.796 ( -0.429 0.000 0.135) 0.449 8.801 ( 0.719 0.000 -0.369) 0.808 8.814 ( 0.220 0.000 0.234) 0.321 9.066 ( -0.320 0.000 -0.461) 0.561 9.069 ( 0.590 0.000 -0.427) 0.728 9.122 ( 2.796 0.000 -0.900) 2.937 9.170 ( 2.418 0.000 1.926) 3.091 9.695 ( -1.507 0.000 -1.061) 1.843 9.708 ( 0.069 0.000 1.496) 1.498 9.815 ( -1.943 0.000 -1.552) 2.487 9.820 ( -1.179 0.000 1.303) 1.757 ======================= Grid point 37 (15/30) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 7.319 0.000 4.999) 8.864 0.711 ( 3.606 0.000 -7.845) 8.634 0.805 ( 3.454 0.000 6.470) 7.334 0.831 ( 0.082 0.000 -6.910) 6.910 0.838 ( 6.462 0.000 6.869) 9.431 0.894 ( -1.478 0.000 -0.492) 1.557 0.916 ( 0.852 0.000 -1.383) 1.624 0.966 ( -2.536 0.000 2.104) 3.295 0.992 ( 5.148 0.000 -0.031) 5.148 1.057 ( -2.122 0.000 4.476) 4.954 1.067 ( 0.338 0.000 -1.110) 1.160 1.104 ( 6.077 0.000 0.061) 6.077 1.124 ( 1.706 0.000 -0.286) 1.730 1.181 ( -1.253 0.000 -5.065) 5.218 1.205 ( 4.012 0.000 -0.744) 4.080 1.217 ( 1.206 0.000 0.743) 1.417 1.249 ( 1.976 0.000 0.270) 1.994 1.265 ( 0.136 0.000 -2.266) 2.270 1.302 ( 1.950 0.000 -1.173) 2.276 1.329 ( 3.729 0.000 0.498) 3.763 1.343 ( -1.013 0.000 1.709) 1.987 1.394 ( 4.438 0.000 -2.418) 5.054 1.396 ( 2.282 0.000 1.227) 2.591 1.436 ( -2.124 0.000 -2.885) 3.583 1.460 ( -0.442 0.000 -1.691) 1.748 1.477 ( 1.209 0.000 0.432) 1.284 1.522 ( 2.066 0.000 3.293) 3.888 1.539 ( 3.049 0.000 -1.458) 3.379 1.550 ( 3.312 0.000 0.285) 3.324 1.559 ( -1.662 0.000 -0.848) 1.866 1.621 ( -1.029 0.000 -1.456) 1.783 1.626 ( 2.059 0.000 -3.191) 3.797 1.676 ( 0.099 0.000 0.125) 0.160 1.709 ( -1.225 0.000 0.814) 1.471 1.720 ( -2.074 0.000 3.931) 4.444 1.748 ( -1.895 0.000 1.764) 2.589 1.793 ( 1.414 0.000 1.143) 1.818 1.819 ( 2.987 0.000 2.338) 3.793 1.832 ( 5.164 0.000 -1.549) 5.391 1.835 ( 0.076 0.000 -1.744) 1.745 1.910 ( -2.209 0.000 0.610) 2.292 1.915 ( -3.107 0.000 2.022) 3.707 1.945 ( -0.896 0.000 -1.775) 1.989 1.955 ( 1.699 0.000 4.607) 4.910 1.960 ( -1.081 0.000 -0.067) 1.083 2.000 ( 1.778 0.000 -3.935) 4.318 2.010 ( 0.829 0.000 0.116) 0.837 2.028 ( -2.253 0.000 0.828) 2.400 2.028 ( 0.901 0.000 0.167) 0.917 2.100 ( 1.036 0.000 -5.428) 5.527 2.137 ( 0.911 0.000 -3.601) 3.714 2.144 ( -2.246 0.000 3.225) 3.930 2.154 ( 1.193 0.000 -2.278) 2.572 2.180 ( 1.113 0.000 0.842) 1.395 2.246 ( 0.761 0.000 3.250) 3.338 2.275 ( -0.653 0.000 1.198) 1.365 2.275 ( -0.987 0.000 -2.215) 2.425 2.356 ( -1.429 0.000 -3.198) 3.503 2.387 ( -0.495 0.000 -0.613) 0.787 2.392 ( -2.112 0.000 1.742) 2.737 2.429 ( 0.097 0.000 -0.752) 0.758 2.436 ( 0.918 0.000 1.307) 1.597 2.499 ( -3.717 0.000 -2.289) 4.365 2.514 ( -0.783 0.000 -0.704) 1.053 2.530 ( 0.895 0.000 -2.082) 2.267 2.547 ( 2.029 0.000 -2.248) 3.028 2.557 ( -1.420 0.000 3.691) 3.954 2.602 ( -0.513 0.000 -1.755) 1.829 2.677 ( 0.761 0.000 0.780) 1.090 2.720 ( 0.141 0.000 -3.137) 3.140 2.736 ( 0.761 0.000 0.214) 0.791 2.751 ( 0.522 0.000 0.204) 0.561 2.773 ( 0.521 0.000 1.627) 1.708 2.810 ( 1.439 0.000 0.421) 1.499 2.817 ( 1.880 0.000 1.758) 2.574 2.834 ( 0.144 0.000 0.642) 0.658 2.870 ( 1.413 0.000 -0.012) 1.413 2.902 ( -0.756 0.000 -1.658) 1.822 2.935 ( -0.116 0.000 1.228) 1.234 2.937 ( -0.123 0.000 2.175) 2.179 2.957 ( 2.625 0.000 -2.783) 3.826 2.965 ( 0.363 0.000 0.959) 1.025 2.975 ( 0.170 0.000 -1.467) 1.477 3.010 ( -0.789 0.000 2.285) 2.417 3.042 ( -0.721 0.000 0.710) 1.012 3.075 ( 0.557 0.000 -0.786) 0.963 3.085 ( 1.631 0.000 0.681) 1.767 3.130 ( -1.395 0.000 3.095) 3.395 3.166 ( 1.087 0.000 -1.434) 1.800 3.189 ( 0.708 0.000 -2.193) 2.304 3.193 ( 1.148 0.000 2.226) 2.504 3.215 ( -0.603 0.000 -0.150) 0.621 3.241 ( -0.799 0.000 0.256) 0.839 3.253 ( 0.898 0.000 -0.503) 1.030 3.284 ( 0.418 0.000 0.312) 0.521 3.291 ( -1.450 0.000 -0.497) 1.533 3.307 ( 0.023 0.000 -0.049) 0.054 3.328 ( -0.668 0.000 2.223) 2.321 3.338 ( -0.477 0.000 -0.719) 0.863 3.384 ( -2.041 0.000 -0.689) 2.154 3.392 ( 0.341 0.000 -0.428) 0.547 3.429 ( 1.026 0.000 0.847) 1.330 3.451 ( -0.909 0.000 0.561) 1.069 3.480 ( -0.498 0.000 1.314) 1.405 3.555 ( -1.999 0.000 0.056) 1.999 3.587 ( -0.525 0.000 1.669) 1.750 3.587 ( -0.524 0.000 1.669) 1.750 3.596 ( -1.621 0.000 0.455) 1.684 3.664 ( -0.892 0.000 1.536) 1.776 3.685 ( 1.699 0.000 -0.913) 1.929 3.698 ( -1.357 0.000 5.465) 5.630 3.707 ( -2.810 0.000 3.431) 4.435 3.733 ( 1.271 0.000 -4.881) 5.044 3.745 ( -0.258 0.000 3.892) 3.900 3.844 ( -0.749 0.000 -6.154) 6.199 3.857 ( -1.329 0.000 -4.170) 4.377 3.919 ( -0.996 0.000 3.043) 3.202 3.940 ( -0.765 0.000 2.574) 2.685 3.970 ( 0.347 0.000 -2.787) 2.808 3.977 ( -0.361 0.000 -2.999) 3.021 4.239 ( 0.032 0.000 0.176) 0.179 4.245 ( 0.054 0.000 -0.366) 0.369 4.250 ( 0.017 0.000 0.195) 0.196 4.253 ( -0.008 0.000 -0.246) 0.246 4.372 ( 0.025 0.000 0.449) 0.450 4.378 ( -0.250 0.000 -0.169) 0.302 4.397 ( -0.606 0.000 0.372) 0.711 4.398 ( -0.662 0.000 -0.004) 0.662 4.630 ( -0.439 0.000 1.237) 1.312 4.632 ( 0.561 0.000 -1.221) 1.344 4.637 ( 0.660 0.000 -1.089) 1.273 4.641 ( -0.367 0.000 1.385) 1.433 4.896 ( -0.122 0.000 0.258) 0.286 4.908 ( 0.069 0.000 -0.453) 0.458 4.917 ( -0.260 0.000 0.959) 0.994 4.927 ( 0.370 0.000 -0.901) 0.974 5.073 ( -0.234 0.000 0.792) 0.826 5.076 ( 0.059 0.000 -0.459) 0.463 5.084 ( 0.055 0.000 0.303) 0.308 5.099 ( -0.184 0.000 -0.650) 0.675 5.196 ( -0.615 0.000 0.540) 0.818 5.209 ( -0.529 0.000 -0.747) 0.915 5.218 ( -0.602 0.000 0.597) 0.848 5.227 ( -0.210 0.000 -1.012) 1.033 5.369 ( -1.297 0.000 1.215) 1.778 5.370 ( -0.877 0.000 0.925) 1.274 5.387 ( -0.542 0.000 -1.079) 1.207 5.402 ( -0.663 0.000 -0.766) 1.013 5.528 ( -0.221 0.000 1.156) 1.177 5.547 ( -0.010 0.000 0.698) 0.698 5.559 ( -0.119 0.000 -0.898) 0.906 5.571 ( -0.304 0.000 -0.551) 0.629 6.065 ( 1.383 0.000 0.641) 1.524 6.073 ( 1.269 0.000 0.419) 1.337 6.077 ( 1.213 0.000 0.837) 1.474 6.085 ( 1.348 0.000 0.638) 1.491 6.210 ( 0.009 0.000 1.090) 1.090 6.217 ( -1.017 0.000 1.539) 1.845 6.239 ( 0.030 0.000 -2.015) 2.015 6.245 ( -0.617 0.000 -1.895) 1.993 6.459 ( -0.407 0.000 -0.547) 0.681 6.464 ( -0.698 0.000 0.095) 0.704 6.470 ( -0.753 0.000 -0.598) 0.962 6.473 ( -0.894 0.000 -0.149) 0.906 7.008 ( -0.015 0.000 1.782) 1.782 7.040 ( 0.458 0.000 -0.863) 0.977 7.043 ( -1.624 0.000 1.830) 2.447 7.062 ( 0.218 0.000 -1.165) 1.185 7.216 ( -0.277 0.000 0.255) 0.377 7.235 ( -0.329 0.000 -0.837) 0.900 7.242 ( -0.421 0.000 2.002) 2.045 7.281 ( 0.713 0.000 -1.827) 1.961 7.559 ( -0.811 0.000 1.205) 1.453 7.567 ( -0.181 0.000 1.267) 1.280 7.586 ( -0.274 0.000 -0.951) 0.990 7.616 ( -0.016 0.000 -1.081) 1.081 8.525 ( 0.213 0.000 1.152) 1.171 8.541 ( -0.114 0.000 1.139) 1.145 8.555 ( 0.646 0.000 -1.561) 1.690 8.573 ( 0.414 0.000 -1.222) 1.290 8.753 ( -1.249 0.000 1.407) 1.882 8.783 ( -0.648 0.000 0.444) 0.786 8.797 ( -0.531 0.000 -1.225) 1.335 8.816 ( -0.396 0.000 0.082) 0.404 9.066 ( 0.372 0.000 -0.287) 0.470 9.080 ( 0.399 0.000 -0.727) 0.829 9.183 ( 2.779 0.000 -0.991) 2.951 9.217 ( 1.230 0.000 1.688) 2.088 9.671 ( -0.453 0.000 -0.285) 0.535 9.711 ( -0.316 0.000 0.778) 0.840 9.771 ( -1.298 0.000 -1.434) 1.934 9.795 ( -1.361 0.000 0.822) 1.590 ======================= Grid point 38 (16/30) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -4.290 0.000 4.668) 6.340 0.712 ( -0.527 0.000 -0.178) 0.556 0.812 ( -3.074 0.000 5.518) 6.316 0.833 ( -3.131 0.000 -0.442) 3.162 0.854 ( 0.059 0.000 -1.432) 1.434 0.950 ( 2.451 0.000 1.678) 2.971 0.951 ( -1.240 0.000 1.012) 1.600 0.958 ( 2.381 0.000 -5.190) 5.710 0.973 ( 3.911 0.000 5.999) 7.162 1.038 ( 0.378 0.000 2.613) 2.640 1.079 ( 1.295 0.000 -3.775) 3.990 1.127 ( -1.666 0.000 -4.987) 5.258 1.180 ( 1.424 0.000 -1.045) 1.766 1.197 ( 1.334 0.000 0.544) 1.441 1.247 ( -2.126 0.000 2.033) 2.942 1.259 ( 0.797 0.000 1.819) 1.986 1.279 ( 1.095 0.000 -2.016) 2.294 1.297 ( -4.888 0.000 -1.533) 5.123 1.314 ( -0.066 0.000 -2.247) 2.248 1.315 ( 4.336 0.000 -2.174) 4.850 1.374 ( -2.581 0.000 0.249) 2.593 1.382 ( 1.898 0.000 -2.222) 2.922 1.412 ( 3.022 0.000 -0.495) 3.062 1.420 ( -0.984 0.000 -0.656) 1.183 1.453 ( -5.813 0.000 0.839) 5.873 1.505 ( 4.192 0.000 -3.620) 5.539 1.544 ( 1.043 0.000 0.327) 1.093 1.573 ( -0.560 0.000 0.944) 1.097 1.579 ( 2.877 0.000 -0.127) 2.879 1.592 ( -0.543 0.000 -3.119) 3.166 1.608 ( -1.898 0.000 0.637) 2.002 1.620 ( -0.526 0.000 -0.885) 1.030 1.688 ( 1.450 0.000 0.846) 1.679 1.695 ( -0.514 0.000 -0.250) 0.571 1.716 ( -2.405 0.000 3.963) 4.636 1.773 ( 1.794 0.000 -0.683) 1.920 1.809 ( 1.679 0.000 4.063) 4.397 1.835 ( -1.282 0.000 1.217) 1.768 1.842 ( -0.037 0.000 0.693) 0.694 1.854 ( -3.299 0.000 1.382) 3.577 1.888 ( 1.156 0.000 0.330) 1.202 1.890 ( 1.852 0.000 0.262) 1.870 1.927 ( -0.303 0.000 -1.155) 1.194 1.954 ( 1.061 0.000 -1.938) 2.209 1.970 ( -1.487 0.000 -1.088) 1.843 2.011 ( 1.290 0.000 -2.471) 2.787 2.017 ( -0.199 0.000 0.081) 0.215 2.048 ( 1.651 0.000 -0.796) 1.833 2.052 ( -0.343 0.000 1.697) 1.731 2.103 ( 0.038 0.000 -2.800) 2.800 2.116 ( -1.842 0.000 6.433) 6.692 2.158 ( -1.301 0.000 -0.611) 1.437 2.164 ( -7.787 0.000 2.912) 8.313 2.200 ( 4.332 0.000 -0.058) 4.333 2.208 ( 1.772 0.000 -0.342) 1.805 2.242 ( -0.577 0.000 -1.414) 1.527 2.297 ( 3.943 0.000 -1.008) 4.070 2.320 ( -1.686 0.000 0.065) 1.687 2.364 ( 0.884 0.000 0.687) 1.120 2.397 ( -0.167 0.000 -0.293) 0.337 2.426 ( 0.942 0.000 -0.878) 1.288 2.439 ( -0.158 0.000 -1.791) 1.798 2.474 ( 0.817 0.000 -1.005) 1.296 2.503 ( 0.021 0.000 -3.572) 3.572 2.514 ( -0.460 0.000 -2.478) 2.520 2.539 ( -0.939 0.000 -6.412) 6.480 2.580 ( 1.457 0.000 3.474) 3.767 2.602 ( 1.210 0.000 0.907) 1.512 2.698 ( 1.034 0.000 0.892) 1.365 2.699 ( -1.917 0.000 0.636) 2.020 2.722 ( -2.558 0.000 0.248) 2.570 2.729 ( 1.510 0.000 -2.424) 2.856 2.815 ( -1.569 0.000 2.357) 2.831 2.816 ( 1.302 0.000 2.148) 2.512 2.848 ( -0.504 0.000 1.481) 1.565 2.851 ( 0.860 0.000 -1.079) 1.380 2.874 ( -0.865 0.000 -2.581) 2.722 2.892 ( -0.361 0.000 -1.754) 1.791 2.925 ( -0.542 0.000 0.399) 0.673 2.943 ( 0.931 0.000 -0.002) 0.931 2.967 ( -0.889 0.000 0.808) 1.201 2.972 ( 0.713 0.000 1.756) 1.896 2.995 ( -1.260 0.000 3.031) 3.282 3.006 ( 1.420 0.000 -1.401) 1.995 3.041 ( -0.263 0.000 1.408) 1.433 3.065 ( -0.658 0.000 -1.234) 1.398 3.121 ( -0.458 0.000 2.660) 2.699 3.145 ( 3.123 0.000 -0.606) 3.181 3.194 ( -0.686 0.000 -0.451) 0.821 3.196 ( 0.283 0.000 -1.962) 1.983 3.200 ( -0.544 0.000 -1.720) 1.804 3.204 ( 0.963 0.000 -0.988) 1.380 3.243 ( -0.033 0.000 2.133) 2.133 3.259 ( 0.114 0.000 -0.401) 0.417 3.274 ( 1.169 0.000 0.160) 1.180 3.297 ( -0.289 0.000 0.838) 0.886 3.316 ( 1.071 0.000 -1.326) 1.704 3.333 ( -0.075 0.000 -0.356) 0.364 3.336 ( 0.331 0.000 2.125) 2.150 3.339 ( -1.773 0.000 0.500) 1.842 3.399 ( 0.425 0.000 -0.303) 0.522 3.423 ( -1.845 0.000 -0.430) 1.894 3.449 ( 0.302 0.000 2.257) 2.278 3.472 ( -1.256 0.000 2.003) 2.364 3.527 ( 0.420 0.000 2.671) 2.704 3.553 ( -1.684 0.000 0.370) 1.724 3.575 ( -0.536 0.000 1.257) 1.366 3.596 ( 1.042 0.000 0.098) 1.046 3.650 ( -0.684 0.000 2.963) 3.041 3.686 ( -0.413 0.000 2.290) 2.327 3.695 ( -0.231 0.000 -0.593) 0.636 3.695 ( 0.023 0.000 3.585) 3.585 3.747 ( -0.344 0.000 3.560) 3.576 3.748 ( 1.468 0.000 -4.686) 4.911 3.827 ( 0.764 0.000 -5.824) 5.874 3.830 ( 0.099 0.000 -3.870) 3.871 3.907 ( -0.765 0.000 2.993) 3.089 3.930 ( -0.683 0.000 2.066) 2.176 3.972 ( 0.584 0.000 -2.970) 3.027 3.976 ( 0.790 0.000 -2.548) 2.667 4.239 ( -0.047 0.000 0.135) 0.143 4.245 ( 0.069 0.000 -0.365) 0.372 4.248 ( -0.057 0.000 0.256) 0.262 4.253 ( 0.008 0.000 -0.126) 0.127 4.374 ( -0.093 0.000 0.285) 0.300 4.378 ( 0.304 0.000 -0.042) 0.307 4.387 ( -0.302 0.000 0.230) 0.379 4.390 ( 0.127 0.000 0.046) 0.135 4.621 ( -0.536 0.000 0.861) 1.015 4.631 ( -0.715 0.000 0.915) 1.161 4.642 ( 0.687 0.000 -1.045) 1.250 4.651 ( 0.798 0.000 -0.819) 1.143 4.896 ( 0.038 0.000 0.452) 0.454 4.907 ( -0.013 0.000 -0.566) 0.566 4.913 ( -0.317 0.000 0.888) 0.943 4.932 ( 0.308 0.000 -0.876) 0.928 5.069 ( -0.283 0.000 0.656) 0.714 5.079 ( 0.252 0.000 -0.217) 0.333 5.084 ( -0.043 0.000 0.305) 0.308 5.094 ( -0.025 0.000 -0.653) 0.653 5.189 ( -0.095 0.000 0.530) 0.538 5.202 ( 0.103 0.000 -0.705) 0.713 5.209 ( -0.264 0.000 0.547) 0.607 5.226 ( 0.326 0.000 -0.983) 1.035 5.354 ( -0.268 0.000 1.208) 1.237 5.365 ( 0.137 0.000 1.302) 1.309 5.380 ( 0.241 0.000 -1.147) 1.172 5.391 ( -0.102 0.000 -1.105) 1.110 5.529 ( 0.065 0.000 1.235) 1.237 5.549 ( 0.080 0.000 0.771) 0.775 5.554 ( -0.001 0.000 -1.094) 1.094 5.564 ( -0.163 0.000 -0.554) 0.577 6.085 ( 0.264 0.000 0.895) 0.933 6.090 ( -0.400 0.000 0.338) 0.524 6.092 ( 0.184 0.000 0.826) 0.847 6.097 ( -0.216 0.000 0.337) 0.400 6.203 ( -0.537 0.000 0.847) 1.003 6.215 ( -0.143 0.000 1.045) 1.055 6.232 ( 0.202 0.000 -1.780) 1.792 6.243 ( 0.280 0.000 -1.522) 1.548 6.455 ( -0.027 0.000 -0.085) 0.089 6.457 ( 0.365 0.000 -0.192) 0.413 6.459 ( -0.284 0.000 -0.363) 0.461 6.461 ( 0.103 0.000 -0.528) 0.538 7.014 ( 0.046 0.000 1.693) 1.694 7.023 ( -0.568 0.000 2.114) 2.189 7.044 ( 0.161 0.000 -0.926) 0.940 7.064 ( 0.347 0.000 -1.665) 1.700 7.214 ( 0.049 0.000 0.285) 0.289 7.230 ( 0.037 0.000 -1.112) 1.112 7.241 ( -0.236 0.000 2.079) 2.093 7.286 ( 0.248 0.000 -1.951) 1.967 7.552 ( -0.038 0.000 1.387) 1.388 7.572 ( 0.235 0.000 1.832) 1.847 7.580 ( 0.031 0.000 -1.154) 1.154 7.609 ( -0.272 0.000 -1.554) 1.578 8.530 ( -0.083 0.000 1.127) 1.130 8.542 ( -0.052 0.000 1.345) 1.346 8.559 ( 0.118 0.000 -1.635) 1.639 8.573 ( -0.029 0.000 -1.424) 1.424 8.745 ( 0.141 0.000 1.918) 1.923 8.783 ( 0.587 0.000 1.128) 1.272 8.783 ( -0.217 0.000 -1.596) 1.611 8.803 ( -0.523 0.000 -0.655) 0.838 9.073 ( 0.190 0.000 -0.066) 0.201 9.079 ( -0.251 0.000 -0.687) 0.731 9.223 ( -0.961 0.000 0.287) 1.003 9.229 ( 1.690 0.000 -0.203) 1.702 9.676 ( 0.868 0.000 0.609) 1.060 9.691 ( -1.180 0.000 -0.695) 1.370 9.770 ( -1.095 0.000 0.082) 1.099 9.770 ( 1.132 0.000 0.027) 1.133 ======================= Grid point 39 (17/30) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -12.193 0.000 5.794) 13.500 0.575 ( -6.771 0.000 10.862) 12.799 0.753 ( -3.772 0.000 -4.247) 5.680 0.781 ( -2.863 0.000 -0.551) 2.916 0.883 ( -1.582 0.000 0.132) 1.587 0.901 ( -0.675 0.000 -1.139) 1.325 0.971 ( -0.938 0.000 2.142) 2.339 1.004 ( 0.825 0.000 2.535) 2.666 1.052 ( 1.243 0.000 3.898) 4.091 1.054 ( -3.119 0.000 -4.803) 5.727 1.065 ( 0.501 0.000 1.606) 1.682 1.136 ( 1.352 0.000 -1.704) 2.175 1.160 ( 0.269 0.000 -8.982) 8.986 1.160 ( -3.953 0.000 -1.688) 4.298 1.194 ( -0.376 0.000 0.678) 0.776 1.235 ( -0.765 0.000 0.476) 0.901 1.257 ( -1.076 0.000 3.454) 3.617 1.283 ( -0.640 0.000 -2.258) 2.347 1.302 ( -0.759 0.000 -5.723) 5.773 1.310 ( -6.216 0.000 1.277) 6.346 1.343 ( 0.230 0.000 1.156) 1.178 1.350 ( -2.810 0.000 1.710) 3.290 1.430 ( 2.245 0.000 1.187) 2.539 1.451 ( 3.231 0.000 -1.736) 3.667 1.458 ( 1.215 0.000 -2.782) 3.036 1.498 ( -3.431 0.000 -1.415) 3.712 1.512 ( -2.329 0.000 -1.511) 2.777 1.518 ( -3.078 0.000 -1.063) 3.257 1.552 ( -2.610 0.000 0.418) 2.644 1.557 ( -2.258 0.000 -0.307) 2.279 1.624 ( -1.558 0.000 -1.242) 1.992 1.637 ( 1.358 0.000 -1.764) 2.226 1.663 ( -3.897 0.000 5.382) 6.645 1.685 ( -1.043 0.000 3.533) 3.684 1.693 ( 0.121 0.000 0.065) 0.137 1.758 ( -1.949 0.000 -0.716) 2.076 1.775 ( -3.421 0.000 2.409) 4.184 1.787 ( 0.343 0.000 -0.265) 0.434 1.830 ( 0.748 0.000 0.981) 1.234 1.868 ( -4.546 0.000 2.366) 5.125 1.884 ( -1.409 0.000 0.025) 1.409 1.905 ( -0.363 0.000 0.378) 0.525 1.947 ( 2.530 0.000 2.491) 3.551 1.948 ( -0.162 0.000 -1.018) 1.031 1.981 ( -1.783 0.000 0.514) 1.856 2.007 ( 3.802 0.000 -3.813) 5.385 2.007 ( 1.457 0.000 0.953) 1.741 2.054 ( -1.492 0.000 -2.713) 3.096 2.068 ( 1.213 0.000 -1.797) 2.168 2.088 ( -0.640 0.000 2.618) 2.695 2.090 ( 0.588 0.000 0.493) 0.767 2.112 ( 4.427 0.000 0.339) 4.440 2.131 ( -0.672 0.000 -3.537) 3.601 2.221 ( -1.323 0.000 1.206) 1.790 2.253 ( 1.014 0.000 -0.730) 1.250 2.274 ( 0.299 0.000 1.560) 1.589 2.343 ( 1.481 0.000 -4.932) 5.150 2.357 ( 1.869 0.000 -3.455) 3.928 2.364 ( -0.011 0.000 1.736) 1.736 2.390 ( 0.122 0.000 2.122) 2.126 2.431 ( 0.509 0.000 -0.245) 0.565 2.451 ( 0.675 0.000 -0.645) 0.934 2.487 ( -1.127 0.000 -1.564) 1.928 2.493 ( 0.548 0.000 0.317) 0.633 2.535 ( 1.590 0.000 -5.214) 5.451 2.537 ( 2.189 0.000 -1.909) 2.905 2.613 ( 1.798 0.000 0.320) 1.826 2.638 ( 1.846 0.000 0.261) 1.864 2.647 ( -2.541 0.000 1.425) 2.913 2.699 ( 0.130 0.000 -0.095) 0.161 2.724 ( 1.039 0.000 0.252) 1.070 2.755 ( -4.078 0.000 2.277) 4.671 2.774 ( 2.166 0.000 1.853) 2.851 2.803 ( -2.692 0.000 -0.180) 2.698 2.824 ( -2.340 0.000 -1.530) 2.795 2.847 ( -2.388 0.000 -0.388) 2.419 2.858 ( 0.779 0.000 0.705) 1.051 2.861 ( 0.385 0.000 -1.116) 1.181 2.927 ( -0.714 0.000 -0.882) 1.135 2.931 ( -1.534 0.000 2.395) 2.844 2.935 ( -2.256 0.000 2.881) 3.659 2.980 ( -0.462 0.000 -0.342) 0.575 2.998 ( 1.130 0.000 -1.711) 2.051 3.032 ( -0.180 0.000 0.048) 0.186 3.044 ( 1.184 0.000 2.159) 2.462 3.047 ( -0.797 0.000 0.491) 0.936 3.118 ( -0.022 0.000 -0.106) 0.109 3.134 ( -1.939 0.000 1.129) 2.244 3.166 ( -1.599 0.000 -2.343) 2.837 3.189 ( 0.387 0.000 -2.250) 2.283 3.218 ( 0.146 0.000 1.099) 1.109 3.232 ( 0.623 0.000 -0.893) 1.089 3.238 ( 1.467 0.000 -0.322) 1.502 3.268 ( -0.117 0.000 2.298) 2.301 3.284 ( -0.298 0.000 -2.088) 2.110 3.304 ( 0.006 0.000 -1.844) 1.844 3.318 ( -0.168 0.000 -0.546) 0.571 3.330 ( 1.742 0.000 -0.110) 1.746 3.339 ( 0.738 0.000 0.789) 1.081 3.351 ( 0.817 0.000 2.031) 2.190 3.395 ( -0.040 0.000 -1.208) 1.209 3.405 ( -0.130 0.000 3.293) 3.296 3.450 ( -0.378 0.000 0.225) 0.440 3.453 ( -0.207 0.000 2.794) 2.802 3.546 ( 0.504 0.000 0.733) 0.890 3.571 ( 1.684 0.000 3.610) 3.983 3.594 ( 1.536 0.000 2.286) 2.754 3.619 ( 1.019 0.000 -0.436) 1.108 3.640 ( -0.779 0.000 0.707) 1.052 3.677 ( -1.323 0.000 -0.860) 1.578 3.681 ( -0.533 0.000 0.343) 0.633 3.716 ( 0.525 0.000 4.972) 5.000 3.754 ( 0.181 0.000 4.524) 4.528 3.782 ( 2.279 0.000 -3.043) 3.802 3.843 ( 2.113 0.000 -5.413) 5.811 3.845 ( 2.273 0.000 -5.576) 6.021 3.907 ( 0.098 0.000 3.136) 3.137 3.926 ( -0.121 0.000 1.972) 1.975 3.981 ( 0.714 0.000 -2.666) 2.760 3.988 ( 0.876 0.000 -2.206) 2.374 4.238 ( -0.070 0.000 0.155) 0.169 4.244 ( -0.128 0.000 -0.222) 0.256 4.249 ( -0.097 0.000 0.211) 0.232 4.254 ( 0.060 0.000 -0.212) 0.220 4.373 ( 0.047 0.000 0.340) 0.344 4.382 ( 0.160 0.000 -0.455) 0.482 4.394 ( 0.701 0.000 0.418) 0.816 4.400 ( 0.642 0.000 0.090) 0.648 4.612 ( -0.501 0.000 0.537) 0.735 4.620 ( -0.385 0.000 0.492) 0.624 4.653 ( 0.416 0.000 -0.773) 0.878 4.665 ( 0.629 0.000 -0.582) 0.857 4.900 ( 0.156 0.000 0.290) 0.329 4.905 ( -0.058 0.000 -0.515) 0.519 4.909 ( -0.162 0.000 0.721) 0.739 4.935 ( 0.075 0.000 -0.673) 0.677 5.065 ( -0.228 0.000 0.520) 0.567 5.084 ( 0.244 0.000 -0.064) 0.252 5.085 ( -0.016 0.000 0.599) 0.599 5.093 ( 0.076 0.000 -0.816) 0.820 5.195 ( 0.540 0.000 0.530) 0.757 5.209 ( 0.623 0.000 -0.693) 0.931 5.212 ( 0.379 0.000 0.425) 0.569 5.233 ( 0.491 0.000 -0.833) 0.967 5.364 ( 0.838 0.000 1.032) 1.329 5.382 ( 1.036 0.000 1.123) 1.528 5.391 ( 0.910 0.000 -1.010) 1.359 5.393 ( 0.652 0.000 -1.011) 1.203 5.535 ( 0.147 0.000 1.293) 1.301 5.554 ( 0.239 0.000 -1.251) 1.274 5.554 ( 0.116 0.000 0.986) 0.993 5.562 ( 0.103 0.000 -0.675) 0.683 6.069 ( -1.442 0.000 0.376) 1.490 6.074 ( -1.932 0.000 0.180) 1.940 6.080 ( -1.027 0.000 1.087) 1.496 6.083 ( -1.160 0.000 0.726) 1.369 6.197 ( -0.017 0.000 1.533) 1.533 6.209 ( -0.479 0.000 1.189) 1.282 6.237 ( 0.382 0.000 -1.511) 1.559 6.250 ( 1.093 0.000 -1.585) 1.926 6.459 ( 0.351 0.000 -0.565) 0.665 6.463 ( 0.737 0.000 0.006) 0.737 6.471 ( 0.933 0.000 -0.282) 0.975 6.473 ( 1.055 0.000 -0.416) 1.134 7.011 ( -0.451 0.000 1.716) 1.774 7.034 ( 0.806 0.000 1.498) 1.701 7.043 ( 0.017 0.000 -1.187) 1.188 7.070 ( 0.566 0.000 -0.833) 1.008 7.222 ( 0.749 0.000 0.427) 0.862 7.230 ( 0.245 0.000 -1.029) 1.057 7.240 ( -0.381 0.000 1.872) 1.910 7.283 ( -0.004 0.000 -1.768) 1.768 7.562 ( 0.489 0.000 1.288) 1.377 7.583 ( 0.489 0.000 -1.056) 1.164 7.584 ( 0.361 0.000 1.801) 1.837 7.599 ( -0.168 0.000 -1.607) 1.616 8.526 ( -0.531 0.000 1.164) 1.279 8.544 ( -0.206 0.000 1.339) 1.355 8.554 ( -0.118 0.000 -1.598) 1.602 8.567 ( -0.114 0.000 -1.253) 1.258 8.763 ( 0.884 0.000 1.861) 2.060 8.781 ( 0.281 0.000 -1.332) 1.361 8.799 ( 0.379 0.000 -0.878) 0.957 8.807 ( 0.989 0.000 0.985) 1.396 9.068 ( -0.525 0.000 -0.611) 0.805 9.071 ( -0.300 0.000 0.052) 0.304 9.182 ( -2.557 0.000 -0.503) 2.606 9.254 ( 0.762 0.000 -1.237) 1.453 9.673 ( -0.230 0.000 -0.448) 0.504 9.708 ( 1.689 0.000 1.170) 2.055 9.752 ( -0.459 0.000 0.021) 0.459 9.803 ( 1.715 0.000 -0.006) 1.715 ======================= Grid point 40 (18/30) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -9.383 0.000 10.307) 13.938 0.465 ( -7.058 0.000 15.309) 16.857 0.616 ( -8.748 0.000 -9.541) 12.944 0.659 ( -3.586 0.000 -7.811) 8.595 0.747 ( -4.837 0.000 -5.220) 7.117 0.839 ( -15.478 0.000 12.098) 19.646 0.886 ( -6.613 0.000 1.402) 6.760 0.950 ( -7.291 0.000 6.250) 9.603 1.004 ( 0.716 0.000 -4.644) 4.699 1.074 ( -2.426 0.000 2.884) 3.769 1.087 ( 3.532 0.000 -3.926) 5.281 1.102 ( 2.376 0.000 1.326) 2.721 1.128 ( -0.676 0.000 -0.664) 0.947 1.153 ( -0.345 0.000 -4.110) 4.124 1.171 ( -1.497 0.000 2.442) 2.864 1.217 ( 2.899 0.000 -5.303) 6.044 1.224 ( -4.509 0.000 5.605) 7.193 1.238 ( 0.141 0.000 -0.677) 0.692 1.268 ( -0.209 0.000 -4.663) 4.668 1.299 ( 1.630 0.000 -1.433) 2.170 1.311 ( -1.051 0.000 2.638) 2.839 1.344 ( -1.070 0.000 -0.087) 1.073 1.394 ( -4.974 0.000 1.241) 5.127 1.419 ( -1.964 0.000 -7.042) 7.310 1.461 ( -0.659 0.000 0.192) 0.686 1.464 ( -4.721 0.000 5.965) 7.608 1.484 ( 2.116 0.000 0.365) 2.148 1.503 ( 1.790 0.000 -4.444) 4.791 1.544 ( 1.478 0.000 -1.514) 2.116 1.548 ( 3.349 0.000 1.394) 3.628 1.581 ( 1.740 0.000 -2.100) 2.727 1.604 ( -4.362 0.000 2.328) 4.944 1.640 ( -0.448 0.000 -0.081) 0.456 1.655 ( -3.171 0.000 -1.774) 3.633 1.690 ( 0.657 0.000 -2.291) 2.384 1.736 ( -2.816 0.000 0.410) 2.845 1.757 ( 0.566 0.000 5.470) 5.500 1.789 ( 1.478 0.000 -1.795) 2.326 1.811 ( 1.136 0.000 1.931) 2.241 1.855 ( -1.465 0.000 0.577) 1.574 1.882 ( 1.623 0.000 2.247) 2.771 1.903 ( 1.431 0.000 1.386) 1.992 1.943 ( -0.467 0.000 -2.925) 2.962 1.954 ( -0.569 0.000 -3.379) 3.426 1.990 ( 0.396 0.000 0.977) 1.054 2.000 ( -2.295 0.000 -1.179) 2.580 2.039 ( -0.345 0.000 5.134) 5.146 2.058 ( 0.629 0.000 -1.649) 1.765 2.099 ( 2.571 0.000 1.893) 3.192 2.120 ( 0.919 0.000 -2.663) 2.817 2.127 ( 3.001 0.000 -3.985) 4.989 2.132 ( 3.277 0.000 -1.212) 3.494 2.193 ( -0.896 0.000 1.417) 1.677 2.228 ( 3.881 0.000 -3.398) 5.159 2.251 ( -1.527 0.000 0.770) 1.710 2.257 ( -0.161 0.000 0.481) 0.507 2.279 ( -2.809 0.000 -3.142) 4.214 2.359 ( -4.082 0.000 3.196) 5.185 2.380 ( 0.798 0.000 -1.473) 1.676 2.408 ( 0.782 0.000 0.632) 1.005 2.418 ( -3.739 0.000 -0.341) 3.755 2.439 ( -1.608 0.000 2.063) 2.616 2.460 ( 0.350 0.000 -0.358) 0.501 2.471 ( -0.632 0.000 -1.489) 1.618 2.567 ( 1.747 0.000 -3.777) 4.162 2.576 ( 0.489 0.000 -0.379) 0.618 2.605 ( -1.880 0.000 3.867) 4.300 2.652 ( 0.679 0.000 -3.439) 3.505 2.664 ( -1.354 0.000 -1.322) 1.893 2.669 ( -2.267 0.000 -1.339) 2.633 2.714 ( 1.432 0.000 -0.964) 1.726 2.735 ( 0.469 0.000 -0.620) 0.778 2.756 ( -0.889 0.000 1.079) 1.398 2.767 ( -0.710 0.000 -0.676) 0.981 2.806 ( -1.769 0.000 -0.441) 1.823 2.830 ( 2.159 0.000 4.564) 5.049 2.860 ( -2.277 0.000 2.647) 3.491 2.867 ( -1.272 0.000 1.310) 1.826 2.891 ( 0.091 0.000 1.254) 1.257 2.910 ( 0.183 0.000 -1.040) 1.056 2.922 ( 0.438 0.000 0.706) 0.831 2.980 ( 1.231 0.000 -1.739) 2.130 2.989 ( -1.530 0.000 -1.612) 2.223 3.020 ( 0.328 0.000 -0.035) 0.330 3.051 ( 0.524 0.000 1.957) 2.026 3.090 ( 1.667 0.000 2.271) 2.817 3.107 ( -0.339 0.000 -1.723) 1.756 3.127 ( -0.521 0.000 0.281) 0.592 3.157 ( 1.201 0.000 0.469) 1.290 3.161 ( -1.338 0.000 0.574) 1.456 3.228 ( 0.218 0.000 0.691) 0.724 3.239 ( -1.508 0.000 -1.544) 2.158 3.254 ( 0.808 0.000 1.787) 1.961 3.255 ( 0.466 0.000 -2.008) 2.062 3.298 ( 0.794 0.000 1.538) 1.731 3.302 ( 0.529 0.000 -4.037) 4.071 3.331 ( 0.821 0.000 1.253) 1.498 3.352 ( 1.397 0.000 -2.966) 3.279 3.372 ( 0.922 0.000 1.451) 1.719 3.378 ( 0.898 0.000 3.287) 3.407 3.411 ( -0.521 0.000 4.104) 4.137 3.416 ( 2.349 0.000 -2.417) 3.371 3.469 ( 1.266 0.000 2.405) 2.718 3.470 ( 2.270 0.000 -1.770) 2.879 3.551 ( -0.345 0.000 0.584) 0.679 3.583 ( -1.180 0.000 2.508) 2.772 3.617 ( -1.175 0.000 0.020) 1.175 3.624 ( -1.331 0.000 -1.879) 2.303 3.637 ( 1.440 0.000 1.148) 1.842 3.657 ( 0.719 0.000 1.152) 1.358 3.671 ( -0.192 0.000 0.679) 0.706 3.740 ( 0.638 0.000 5.566) 5.603 3.780 ( 0.789 0.000 4.731) 4.796 3.788 ( -1.304 0.000 -3.896) 4.108 3.876 ( 1.947 0.000 -5.119) 5.477 3.895 ( 3.027 0.000 -6.045) 6.761 3.924 ( 0.519 0.000 2.961) 3.006 3.935 ( 0.348 0.000 2.716) 2.738 3.986 ( 0.422 0.000 -2.513) 2.548 4.002 ( 0.938 0.000 -1.687) 1.931 4.236 ( -0.193 0.000 0.265) 0.327 4.239 ( -0.210 0.000 -0.156) 0.262 4.242 ( -0.538 0.000 0.179) 0.567 4.250 ( -0.353 0.000 -0.397) 0.531 4.377 ( 0.166 0.000 0.531) 0.557 4.387 ( 0.352 0.000 -0.620) 0.713 4.409 ( 0.473 0.000 0.295) 0.558 4.413 ( 0.445 0.000 0.025) 0.446 4.605 ( -0.105 0.000 0.479) 0.491 4.618 ( 0.046 0.000 0.538) 0.540 4.653 ( -0.274 0.000 -0.534) 0.601 4.670 ( -0.145 0.000 -1.499) 1.506 4.903 ( 0.073 0.000 0.013) 0.074 4.903 ( 0.007 0.000 -0.403) 0.403 4.909 ( -0.057 0.000 0.433) 0.436 4.931 ( -0.249 0.000 -0.507) 0.565 5.064 ( 0.038 0.000 0.746) 0.746 5.085 ( -0.144 0.000 0.950) 0.960 5.087 ( -0.030 0.000 -0.140) 0.143 5.095 ( 0.330 0.000 -0.884) 0.944 5.210 ( 0.550 0.000 0.500) 0.743 5.221 ( 0.624 0.000 -0.697) 0.935 5.222 ( 0.366 0.000 0.355) 0.510 5.238 ( 0.094 0.000 -0.719) 0.725 5.388 ( 0.944 0.000 0.598) 1.118 5.404 ( 0.662 0.000 -0.816) 1.051 5.406 ( 0.801 0.000 0.771) 1.111 5.414 ( 1.045 0.000 -0.543) 1.178 5.539 ( -0.148 0.000 1.206) 1.215 5.556 ( -0.273 0.000 1.154) 1.186 5.556 ( 0.237 0.000 -1.133) 1.158 5.564 ( 0.322 0.000 -0.935) 0.988 6.031 ( -1.787 0.000 0.340) 1.819 6.039 ( -1.195 0.000 0.613) 1.343 6.045 ( -2.053 0.000 0.753) 2.187 6.060 ( -0.938 0.000 0.151) 0.950 6.206 ( -0.075 0.000 1.314) 1.316 6.227 ( 2.297 0.000 3.463) 4.156 6.240 ( 0.374 0.000 -1.632) 1.674 6.279 ( 1.594 0.000 -1.066) 1.917 6.468 ( 0.647 0.000 -0.386) 0.753 6.483 ( 0.972 0.000 0.099) 0.977 6.490 ( 0.775 0.000 -0.426) 0.884 6.494 ( 0.857 0.000 -0.332) 0.919 7.007 ( -0.356 0.000 1.504) 1.545 7.038 ( -0.232 0.000 -1.170) 1.193 7.059 ( 1.254 0.000 0.604) 1.391 7.081 ( 0.303 0.000 0.382) 0.487 7.235 ( -0.382 0.000 1.254) 1.311 7.236 ( 0.516 0.000 -0.786) 0.940 7.257 ( 2.455 0.000 0.306) 2.474 7.278 ( -0.120 0.000 -0.992) 0.999 7.575 ( 0.348 0.000 1.058) 1.114 7.589 ( 0.230 0.000 -0.779) 0.812 7.593 ( 0.012 0.000 1.368) 1.368 7.600 ( 0.615 0.000 -1.215) 1.362 8.516 ( -0.605 0.000 1.144) 1.294 8.540 ( -0.336 0.000 1.053) 1.105 8.548 ( -0.085 0.000 -1.619) 1.621 8.563 ( -0.042 0.000 -0.996) 0.997 8.781 ( -0.165 0.000 -0.362) 0.397 8.784 ( 0.404 0.000 1.058) 1.133 8.808 ( 0.447 0.000 -0.499) 0.670 8.814 ( -0.568 0.000 0.232) 0.613 9.061 ( 0.023 0.000 -0.118) 0.120 9.068 ( 0.188 0.000 -0.214) 0.285 9.130 ( -1.646 0.000 -0.977) 1.914 9.240 ( -2.259 0.000 -4.951) 5.442 9.679 ( 0.703 0.000 0.449) 0.835 9.732 ( 0.358 0.000 -0.746) 0.828 9.772 ( 2.280 0.000 2.890) 3.681 9.836 ( 1.243 0.000 -0.421) 1.312 ======================= Grid point 41 (19/30) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( -9.343 6.705 9.287) 14.782 0.373 ( -0.165 8.611 8.738) 12.269 0.564 ( -4.664 1.436 -1.202) 5.026 0.597 ( 8.197 1.956 -12.521) 15.093 0.657 ( -1.586 -0.888 -3.052) 3.552 0.735 ( 6.794 -0.417 -7.230) 9.930 0.753 ( -1.514 4.977 17.492) 18.249 0.837 ( -0.617 -4.516 5.581) 7.205 0.939 ( -0.301 -6.757 -4.551) 8.153 1.040 ( 0.095 -0.117 0.436) 0.461 1.103 ( -0.561 -0.040 1.852) 1.936 1.117 ( -1.373 -0.791 1.194) 1.984 1.138 ( -1.281 1.095 0.561) 1.776 1.148 ( 0.876 -0.866 0.747) 1.440 1.196 ( -0.620 0.797 0.826) 1.305 1.206 ( -0.991 0.481 3.482) 3.652 1.243 ( 1.645 -0.551 -4.543) 4.863 1.252 ( 0.809 2.310 1.898) 3.097 1.272 ( -1.158 -0.462 1.042) 1.625 1.282 ( 1.172 0.768 -1.868) 2.335 1.298 ( -0.377 -1.968 2.769) 3.418 1.328 ( -1.392 0.531 -1.284) 1.967 1.339 ( -0.240 -0.041 -2.458) 2.470 1.397 ( 0.271 1.629 -3.383) 3.765 1.423 ( -0.363 2.681 1.284) 2.995 1.465 ( 0.317 -1.070 -1.264) 1.686 1.512 ( 0.114 0.468 0.884) 1.007 1.537 ( 0.764 -0.513 -0.985) 1.348 1.550 ( -0.145 0.431 0.414) 0.614 1.561 ( 0.754 -1.760 -0.328) 1.942 1.576 ( -0.349 0.224 -0.044) 0.416 1.601 ( -1.440 -1.202 1.486) 2.393 1.632 ( -0.663 -0.969 -0.354) 1.226 1.649 ( 1.184 -0.172 -2.756) 3.005 1.664 ( 0.747 -1.391 -4.975) 5.220 1.683 ( 2.498 1.379 -2.904) 4.072 1.786 ( 1.353 -0.275 -0.098) 1.384 1.820 ( -1.113 -0.459 1.091) 1.625 1.849 ( 2.129 -0.863 0.711) 2.405 1.854 ( 1.621 -2.166 0.473) 2.746 1.882 ( -2.201 0.204 -0.222) 2.222 1.904 ( 1.155 -0.801 -1.135) 1.806 1.933 ( 1.192 -0.037 -2.203) 2.505 1.954 ( 1.490 1.369 -2.457) 3.183 1.978 ( -1.946 0.602 2.685) 3.370 2.026 ( -3.178 1.026 1.267) 3.572 2.044 ( 1.560 -0.467 0.135) 1.634 2.047 ( 3.411 1.222 -1.015) 3.762 2.103 ( -3.482 -1.233 -1.086) 3.850 2.121 ( 1.521 -1.736 -2.898) 3.705 2.148 ( -0.827 -1.087 1.127) 1.771 2.171 ( 0.681 -0.366 -0.583) 0.968 2.206 ( -1.317 2.154 1.332) 2.854 2.224 ( -0.083 2.099 -0.038) 2.101 2.237 ( -2.045 0.176 2.381) 3.144 2.255 ( 0.442 0.784 1.634) 1.865 2.268 ( -1.283 -0.579 0.521) 1.501 2.306 ( 0.224 0.530 -0.714) 0.917 2.363 ( 0.457 -0.371 0.365) 0.693 2.368 ( 0.333 -0.676 -0.673) 1.011 2.420 ( -0.141 -0.908 0.783) 1.208 2.427 ( 0.768 -1.171 1.443) 2.011 2.459 ( -0.278 0.579 0.017) 0.642 2.471 ( 0.104 0.040 -0.844) 0.851 2.554 ( -0.285 2.076 1.805) 2.766 2.587 ( 0.633 2.277 -0.288) 2.381 2.600 ( 0.619 0.523 -1.377) 1.598 2.632 ( -1.352 0.421 -4.566) 4.781 2.656 ( -0.120 1.575 -1.228) 2.001 2.675 ( -0.517 1.312 -1.451) 2.023 2.728 ( 0.617 -0.610 -0.830) 1.200 2.731 ( -0.176 -0.784 -0.237) 0.837 2.738 ( -0.560 -0.609 1.179) 1.440 2.774 ( 0.696 -0.316 -1.019) 1.274 2.813 ( 0.121 -0.118 3.306) 3.311 2.828 ( -0.919 -0.082 1.691) 1.927 2.853 ( 1.280 -1.516 3.456) 3.985 2.872 ( 0.483 -0.153 0.408) 0.651 2.896 ( 0.346 0.330 -1.854) 1.915 2.899 ( -0.837 0.594 -2.404) 2.614 2.924 ( 0.248 0.313 1.594) 1.643 2.985 ( 0.079 -1.927 1.801) 2.639 2.993 ( 1.004 2.144 -3.742) 4.428 3.022 ( -0.730 -0.009 0.154) 0.746 3.054 ( 0.293 -1.324 0.642) 1.500 3.079 ( -0.246 -1.377 -0.709) 1.568 3.112 ( -0.090 0.317 -0.945) 1.001 3.129 ( 0.250 0.023 -0.191) 0.315 3.170 ( 0.125 1.247 1.515) 1.966 3.192 ( 0.602 0.308 2.798) 2.879 3.210 ( -1.027 -0.468 1.973) 2.273 3.214 ( -0.266 -0.364 -1.200) 1.282 3.265 ( 1.106 0.311 -2.499) 2.751 3.278 ( -0.474 0.187 -2.305) 2.361 3.303 ( 0.529 -0.179 0.690) 0.888 3.315 ( 0.042 -0.065 -0.489) 0.496 3.333 ( -1.026 -0.176 0.948) 1.408 3.359 ( -0.419 -1.058 -0.460) 1.227 3.377 ( 0.586 -0.553 0.434) 0.915 3.389 ( 0.074 -0.580 0.914) 1.085 3.397 ( -1.634 0.165 2.509) 2.999 3.422 ( -1.885 -1.829 2.747) 3.800 3.472 ( 0.032 0.692 -1.101) 1.301 3.503 ( 1.032 -0.905 -1.755) 2.228 3.565 ( -0.156 0.517 1.527) 1.619 3.577 ( 1.090 -0.001 0.025) 1.090 3.586 ( -0.161 -0.202 -0.708) 0.753 3.598 ( 0.558 -0.269 -1.442) 1.569 3.662 ( -0.004 -0.119 0.831) 0.840 3.670 ( 0.306 -0.656 0.476) 0.866 3.686 ( 0.808 0.646 2.163) 2.398 3.705 ( -2.569 -0.010 0.985) 2.752 3.763 ( -0.913 0.554 5.888) 5.984 3.792 ( -0.811 -0.570 4.710) 4.813 3.894 ( 0.822 0.039 -5.082) 5.148 3.906 ( 0.328 -0.332 -5.349) 5.369 3.936 ( -0.057 0.100 2.094) 2.097 3.946 ( -0.114 -0.243 3.617) 3.627 3.985 ( -0.036 0.328 -2.371) 2.394 4.007 ( 0.174 -0.640 -1.860) 1.975 4.234 ( -0.137 0.021 0.128) 0.188 4.235 ( 0.086 -0.034 0.227) 0.245 4.238 ( 0.099 0.116 -0.184) 0.239 4.244 ( 0.141 -0.182 -0.467) 0.521 4.383 ( -0.104 0.404 0.474) 0.631 4.392 ( -0.008 0.125 -0.375) 0.396 4.411 ( -0.008 -0.061 0.541) 0.545 4.418 ( -0.121 -0.114 -0.060) 0.177 4.615 ( 0.635 0.081 0.840) 1.056 4.622 ( 0.319 -0.248 0.786) 0.883 4.639 ( -0.835 0.014 -0.873) 1.208 4.642 ( -0.757 -0.280 -0.763) 1.110 4.901 ( -0.092 0.010 -0.179) 0.202 4.902 ( 0.066 -0.073 -0.254) 0.273 4.916 ( 0.140 0.312 0.029) 0.343 4.923 ( -0.145 -0.087 -0.461) 0.491 5.074 ( 0.177 0.215 0.822) 0.868 5.081 ( -0.254 -0.117 0.823) 0.869 5.088 ( -0.077 0.332 -0.247) 0.421 5.100 ( 0.305 -0.164 -0.618) 0.709 5.221 ( 0.046 0.305 0.212) 0.374 5.227 ( 0.040 -0.050 0.246) 0.254 5.232 ( 0.135 0.251 -0.520) 0.593 5.236 ( -0.008 0.044 -0.456) 0.458 5.400 ( 0.008 0.027 0.228) 0.230 5.406 ( -0.076 -0.292 -0.108) 0.321 5.420 ( -0.048 0.376 0.206) 0.431 5.427 ( 0.119 0.005 -0.214) 0.245 5.538 ( -0.340 0.199 1.069) 1.139 5.547 ( -0.468 -0.201 1.074) 1.189 5.561 ( 0.277 0.212 -0.994) 1.053 5.569 ( 0.395 -0.139 -0.915) 1.006 6.015 ( 0.220 0.181 0.668) 0.726 6.018 ( -0.341 0.179 0.470) 0.608 6.028 ( 0.047 -0.081 0.845) 0.850 6.039 ( -0.448 -0.589 0.036) 0.741 6.211 ( -0.023 0.280 1.598) 1.623 6.241 ( 0.304 -0.796 -0.091) 0.857 6.264 ( 0.179 -0.683 0.968) 1.198 6.290 ( 0.127 -0.848 -1.009) 1.324 6.481 ( 0.276 -0.068 0.096) 0.300 6.490 ( 0.019 -0.420 -0.624) 0.752 6.498 ( -0.026 0.006 -0.103) 0.107 6.503 ( -0.070 -0.156 -0.444) 0.476 7.011 ( 0.029 0.566 0.583) 0.813 7.029 ( 0.079 -0.272 -0.831) 0.878 7.073 ( -0.706 -0.043 1.275) 1.458 7.080 ( -0.040 -0.249 0.734) 0.776 7.231 ( -0.220 0.158 0.677) 0.729 7.247 ( 0.322 -0.203 -0.505) 0.632 7.266 ( -0.364 -0.448 -0.294) 0.648 7.270 ( -0.130 -1.549 0.117) 1.559 7.580 ( -0.276 0.190 0.813) 0.879 7.589 ( -0.458 -0.142 0.884) 1.006 7.596 ( 0.261 0.233 -0.539) 0.643 7.608 ( 0.356 -0.275 -0.736) 0.863 8.521 ( 0.126 0.642 0.104) 0.663 8.531 ( -0.002 -0.251 -0.187) 0.313 8.553 ( -0.112 0.629 -0.419) 0.764 8.561 ( -0.026 0.127 -0.759) 0.770 8.780 ( -0.223 0.386 0.358) 0.572 8.786 ( 0.588 0.439 -0.141) 0.747 8.801 ( -0.354 -0.479 0.583) 0.833 8.807 ( 0.158 -0.455 0.006) 0.482 9.072 ( -0.049 0.598 0.340) 0.689 9.081 ( 0.330 0.498 -0.533) 0.800 9.119 ( -2.568 -0.237 -0.346) 2.602 9.121 ( 0.460 -0.167 -0.491) 0.693 9.715 ( 0.336 1.426 0.300) 1.496 9.732 ( -0.675 0.345 -0.963) 1.226 9.814 ( 0.875 -0.849 1.139) 1.668 9.834 ( -0.300 -1.160 -0.870) 1.480 ======================= Grid point 42 (20/30) ======================= q-point: ( 0.17 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 7.828 3.746 8.555) 12.186 0.559 ( 18.234 4.373 1.325) 18.798 0.632 ( 6.299 4.551 -11.788) 14.119 0.673 ( 8.630 -4.832 -1.332) 9.980 0.795 ( 1.726 0.780 13.068) 13.205 0.812 ( 8.749 2.747 -9.573) 13.257 0.877 ( 3.159 1.912 6.887) 7.815 0.922 ( 2.534 -3.907 -5.628) 7.305 0.948 ( 5.427 -4.646 -2.063) 7.437 1.003 ( -1.379 1.463 0.839) 2.178 1.077 ( -3.083 1.756 3.152) 4.746 1.107 ( -0.343 -2.303 0.848) 2.478 1.113 ( -0.446 -1.034 0.929) 1.460 1.146 ( -0.545 0.713 4.500) 4.588 1.180 ( 0.642 -1.318 0.081) 1.468 1.204 ( 0.720 0.207 0.378) 0.839 1.227 ( -1.946 0.172 5.095) 5.457 1.244 ( 0.452 1.115 -2.313) 2.608 1.269 ( -1.525 -1.892 -1.863) 3.062 1.306 ( -0.489 0.639 1.704) 1.884 1.326 ( 2.341 -0.406 -1.030) 2.589 1.334 ( 3.205 1.318 -0.290) 3.477 1.380 ( -0.042 1.587 -1.800) 2.400 1.397 ( 4.380 1.188 1.430) 4.758 1.455 ( 2.490 0.108 -2.765) 3.722 1.472 ( -0.596 -1.400 -0.980) 1.810 1.491 ( -0.920 -0.548 0.518) 1.190 1.515 ( -1.842 0.085 -1.932) 2.671 1.526 ( 0.401 0.955 -1.000) 1.440 1.578 ( 1.964 -0.797 -0.528) 2.184 1.591 ( -0.360 -1.305 0.346) 1.397 1.622 ( 2.099 -1.740 0.866) 2.861 1.646 ( 1.042 -1.241 -2.139) 2.683 1.651 ( 1.461 -0.701 -3.787) 4.119 1.712 ( 3.560 0.445 -0.314) 3.601 1.741 ( 2.634 -0.179 -2.597) 3.703 1.779 ( -1.705 0.144 0.331) 1.742 1.806 ( -0.477 1.203 -0.776) 1.509 1.844 ( -0.862 1.511 2.016) 2.663 1.847 ( -1.514 -1.264 1.557) 2.513 1.895 ( -0.230 -0.289 -2.545) 2.572 1.925 ( 0.787 -0.343 0.607) 1.051 1.941 ( -0.395 0.894 0.476) 1.087 1.949 ( -1.109 -1.430 -0.033) 1.810 1.952 ( 1.042 -0.556 -3.047) 3.268 1.991 ( -0.305 -1.077 0.188) 1.135 2.036 ( -1.464 -0.403 -2.116) 2.605 2.052 ( -1.934 -0.431 -1.771) 2.658 2.091 ( -0.672 2.242 -0.050) 2.341 2.121 ( -2.323 -0.083 0.847) 2.474 2.135 ( 1.173 -0.495 0.190) 1.287 2.139 ( -0.327 -0.844 2.373) 2.539 2.184 ( -0.244 1.699 1.013) 1.993 2.202 ( -1.715 2.581 -0.440) 3.130 2.228 ( 0.802 0.544 1.277) 1.603 2.257 ( 0.256 -0.238 -0.069) 0.356 2.284 ( 0.283 -0.238 -0.980) 1.048 2.331 ( 1.376 -0.871 0.077) 1.630 2.389 ( 0.987 -0.164 1.074) 1.468 2.400 ( 1.665 -0.887 -1.418) 2.360 2.429 ( 1.120 0.225 -0.939) 1.479 2.449 ( -0.290 0.202 1.034) 1.092 2.477 ( 2.821 0.455 -0.268) 2.870 2.503 ( 1.623 -0.488 -2.423) 2.957 2.560 ( -0.770 2.771 0.834) 2.994 2.579 ( -1.179 1.402 -1.941) 2.669 2.599 ( 1.305 1.449 0.855) 2.130 2.624 ( -2.516 0.427 0.336) 2.574 2.649 ( 0.114 -0.396 -0.374) 0.556 2.665 ( 1.501 -0.036 0.077) 1.503 2.705 ( -1.197 -1.269 -0.922) 1.973 2.737 ( -0.673 -3.091 -0.302) 3.177 2.751 ( 1.301 0.036 -1.661) 2.110 2.780 ( 0.794 0.159 1.380) 1.600 2.815 ( 0.088 0.158 2.134) 2.141 2.817 ( -0.217 -0.903 1.039) 1.394 2.861 ( -0.271 -0.145 -0.155) 0.345 2.875 ( 0.978 -0.697 1.218) 1.711 2.909 ( 0.477 1.235 2.035) 2.427 2.923 ( 1.748 -0.347 -0.689) 1.910 2.937 ( 1.287 -0.152 -1.384) 1.896 2.975 ( -0.960 1.194 -1.923) 2.459 2.996 ( 0.417 0.573 1.862) 1.992 3.030 ( 0.389 0.482 0.528) 0.814 3.049 ( 0.124 -0.439 -0.833) 0.950 3.078 ( 0.032 -0.520 -0.609) 0.801 3.086 ( -1.484 0.846 -0.576) 1.802 3.136 ( 0.222 -1.151 -0.340) 1.220 3.158 ( -1.062 -0.334 1.338) 1.741 3.177 ( -2.106 -0.873 1.400) 2.676 3.196 ( -1.378 0.533 0.660) 1.618 3.219 ( 0.873 -0.451 0.972) 1.382 3.254 ( -0.330 1.293 -1.780) 2.225 3.269 ( -0.365 0.805 -1.082) 1.397 3.297 ( -0.469 -0.040 -0.643) 0.797 3.305 ( -0.217 -0.089 0.556) 0.603 3.318 ( -0.727 0.616 0.527) 1.089 3.342 ( -1.088 -0.861 -0.420) 1.450 3.354 ( -1.923 -0.172 1.904) 2.712 3.381 ( -0.612 -1.922 1.284) 2.391 3.393 ( 0.279 0.303 0.951) 1.036 3.414 ( 0.432 -0.236 1.563) 1.639 3.465 ( -0.398 0.316 -0.726) 0.886 3.492 ( -1.324 -0.983 -0.322) 1.680 3.571 ( 0.301 0.680 0.668) 0.999 3.591 ( 0.006 -0.086 0.254) 0.268 3.608 ( -0.072 0.354 0.923) 0.991 3.626 ( 1.994 0.039 -1.210) 2.333 3.637 ( -1.199 -0.079 0.771) 1.428 3.667 ( 0.059 -1.531 -1.067) 1.867 3.693 ( 0.930 1.014 0.764) 1.574 3.726 ( 1.190 0.148 1.591) 1.993 3.743 ( -2.101 0.212 6.078) 6.435 3.766 ( -2.689 -0.452 4.630) 5.373 3.880 ( -0.656 0.211 -5.784) 5.825 3.890 ( -0.586 -0.103 -4.942) 4.978 3.933 ( -0.742 0.178 2.508) 2.622 3.946 ( -0.653 -0.275 3.103) 3.183 3.976 ( -0.127 0.235 -2.509) 2.524 3.995 ( -0.670 -0.470 -2.394) 2.530 4.237 ( 0.263 0.083 0.128) 0.304 4.242 ( 0.392 -0.094 0.103) 0.416 4.243 ( 0.328 0.045 0.025) 0.332 4.249 ( 0.340 -0.287 -0.680) 0.812 4.378 ( -0.353 0.411 0.466) 0.715 4.387 ( -0.366 0.059 -0.212) 0.427 4.407 ( -0.472 -0.064 0.481) 0.677 4.410 ( -0.536 -0.139 0.006) 0.554 4.625 ( 0.179 -0.052 -0.907) 0.926 4.628 ( 0.127 -0.184 0.091) 0.242 4.634 ( 0.078 0.039 0.319) 0.330 4.636 ( 0.368 -0.025 1.053) 1.116 4.900 ( -0.058 0.087 -0.021) 0.106 4.905 ( 0.145 -0.171 -0.020) 0.225 4.918 ( 0.015 0.123 0.209) 0.243 4.922 ( 0.164 -0.048 -0.594) 0.618 5.076 ( -0.134 0.108 0.733) 0.753 5.080 ( 0.034 -0.033 0.435) 0.437 5.085 ( -0.154 0.450 -0.313) 0.569 5.101 ( -0.038 -0.231 -0.607) 0.650 5.213 ( -0.686 0.427 0.329) 0.872 5.223 ( -0.348 -0.019 -0.125) 0.370 5.227 ( -0.471 0.062 -0.172) 0.505 5.233 ( -0.193 -0.125 -0.714) 0.750 5.390 ( -0.974 -0.012 0.442) 1.070 5.394 ( -1.093 -0.245 0.382) 1.184 5.409 ( -0.870 0.404 -0.270) 0.996 5.418 ( -0.742 -0.102 -0.352) 0.827 5.534 ( -0.344 0.210 1.067) 1.141 5.543 ( -0.137 -0.235 0.863) 0.905 5.564 ( 0.121 0.232 -0.840) 0.880 5.573 ( 0.121 -0.190 -0.674) 0.710 6.031 ( 1.370 0.152 0.390) 1.432 6.041 ( 1.405 -0.236 0.440) 1.491 6.046 ( 1.450 -0.011 0.801) 1.656 6.047 ( 1.277 -0.008 0.930) 1.580 6.211 ( -0.271 0.279 1.421) 1.473 6.234 ( -1.010 -0.852 1.023) 1.671 6.250 ( -0.728 0.323 -0.718) 1.072 6.272 ( -1.258 -0.584 -1.697) 2.191 6.474 ( -0.671 0.066 -0.524) 0.854 6.481 ( -0.647 -0.031 -0.205) 0.679 6.488 ( -0.801 -0.145 -0.347) 0.885 6.491 ( -0.817 -0.182 -0.138) 0.849 7.013 ( -0.074 0.731 0.910) 1.170 7.032 ( 0.384 -0.104 -0.829) 0.919 7.061 ( -0.345 -0.003 0.650) 0.736 7.069 ( -1.261 -0.447 1.339) 1.893 7.225 ( -0.438 0.182 0.413) 0.629 7.241 ( -0.876 -0.678 0.874) 1.411 7.257 ( -0.550 0.149 0.272) 0.632 7.265 ( 0.627 -0.195 -1.318) 1.473 7.573 ( -0.545 0.130 0.865) 1.031 7.576 ( -0.907 -0.039 0.884) 1.267 7.597 ( -0.002 0.370 -0.654) 0.751 7.613 ( 0.256 -0.315 -0.721) 0.827 8.522 ( 0.008 0.434 0.791) 0.903 8.533 ( 0.192 -0.324 0.119) 0.395 8.553 ( 0.316 0.579 -0.556) 0.863 8.564 ( 0.430 -0.021 -0.822) 0.928 8.781 ( -0.729 -0.014 0.034) 0.730 8.790 ( -0.524 -0.401 0.221) 0.695 8.805 ( 0.611 0.249 -0.084) 0.665 8.812 ( 0.263 -0.121 0.133) 0.318 9.075 ( 0.625 0.748 -0.152) 0.986 9.084 ( -0.278 1.699 -0.623) 1.831 9.113 ( 2.225 -0.909 -0.587) 2.474 9.155 ( 1.743 -1.564 1.201) 2.632 9.706 ( -1.154 1.072 -0.595) 1.684 9.720 ( -0.029 0.909 0.916) 1.291 9.805 ( -1.764 -0.851 -0.934) 2.170 9.812 ( -1.095 -0.834 0.536) 1.477 ======================= Grid point 43 (21/30) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 5.933 1.876 6.967) 9.341 0.721 ( 4.460 -0.074 -3.862) 5.900 0.814 ( -1.354 1.149 2.380) 2.969 0.832 ( 3.216 -1.595 -2.382) 4.308 0.843 ( 4.289 -0.194 -4.416) 6.159 0.895 ( 2.393 2.358 4.126) 5.321 0.930 ( 0.649 1.978 2.653) 3.373 0.954 ( -0.999 1.457 1.600) 2.383 1.004 ( -0.265 -0.920 -2.244) 2.440 1.049 ( 3.325 -1.378 -1.779) 4.015 1.060 ( 0.619 -0.632 1.367) 1.628 1.114 ( 2.751 -0.503 -2.509) 3.757 1.132 ( 4.940 0.244 2.669) 5.620 1.148 ( -0.205 -1.622 -1.822) 2.448 1.198 ( 1.329 -2.755 -0.520) 3.103 1.226 ( 1.375 -0.571 0.010) 1.489 1.240 ( 0.688 -0.958 0.732) 1.388 1.242 ( 1.139 1.830 -1.345) 2.541 1.302 ( 3.606 -1.597 1.350) 4.168 1.313 ( 0.621 0.677 -0.278) 0.960 1.364 ( -0.031 1.270 -0.419) 1.337 1.381 ( 3.422 -0.105 -0.619) 3.479 1.417 ( 0.985 1.290 -1.485) 2.200 1.436 ( -1.727 0.605 -1.504) 2.369 1.457 ( -0.866 -0.644 -1.386) 1.757 1.477 ( 0.332 -0.833 -0.178) 0.914 1.504 ( 4.256 0.111 3.165) 5.305 1.531 ( 2.127 -0.937 -2.596) 3.484 1.557 ( 1.714 -0.103 0.231) 1.732 1.569 ( -0.496 0.102 -0.258) 0.568 1.617 ( 0.528 -1.025 -1.005) 1.529 1.621 ( 0.362 -0.014 -2.437) 2.464 1.667 ( 1.626 0.400 0.900) 1.901 1.705 ( -0.282 -1.217 0.202) 1.265 1.728 ( 0.215 -0.242 2.509) 2.530 1.751 ( -1.789 1.173 0.919) 2.328 1.768 ( 1.998 -1.576 -1.083) 2.766 1.798 ( 0.119 -1.067 2.148) 2.402 1.837 ( 2.021 1.286 1.684) 2.928 1.875 ( 0.907 2.047 -0.076) 2.240 1.893 ( -1.987 -1.621 3.693) 4.496 1.912 ( -3.232 -0.615 1.829) 3.764 1.930 ( 1.410 -0.585 0.467) 1.596 1.941 ( -0.162 -0.852 1.489) 1.723 1.983 ( 2.880 1.584 -3.262) 4.631 1.993 ( 2.162 0.138 -2.969) 3.675 2.023 ( 0.007 0.304 -1.504) 1.535 2.028 ( -0.601 0.875 -0.275) 1.097 2.057 ( -1.608 1.229 2.117) 2.928 2.088 ( 1.271 -1.583 -3.780) 4.290 2.134 ( -1.775 1.173 -2.662) 3.408 2.153 ( 0.435 -0.154 -0.481) 0.667 2.172 ( -0.301 1.446 0.029) 1.477 2.187 ( 0.595 0.941 -0.372) 1.174 2.258 ( 0.991 1.153 2.696) 3.095 2.266 ( 0.233 -0.230 -0.005) 0.327 2.278 ( -0.711 -0.166 0.089) 0.736 2.327 ( -1.375 -2.128 -1.922) 3.180 2.399 ( -1.253 0.631 0.220) 1.420 2.413 ( -0.968 -0.407 0.912) 1.391 2.421 ( -0.435 1.521 -0.732) 1.743 2.447 ( 0.963 0.230 -1.117) 1.492 2.491 ( -1.664 0.117 -3.130) 3.547 2.516 ( -2.191 1.275 -1.102) 2.764 2.530 ( 0.909 -0.175 0.222) 0.952 2.566 ( 0.258 1.409 -3.079) 3.395 2.571 ( -0.879 1.047 2.335) 2.706 2.622 ( -0.218 2.045 -0.360) 2.088 2.647 ( -0.364 -2.022 0.723) 2.177 2.676 ( -0.002 -3.827 -2.250) 4.440 2.730 ( 2.924 -2.160 1.199) 3.828 2.745 ( 1.157 -1.759 1.643) 2.670 2.758 ( -0.995 -0.058 -0.618) 1.173 2.798 ( -0.328 -2.378 -0.479) 2.448 2.823 ( 1.235 0.666 1.721) 2.221 2.834 ( 0.724 1.171 1.315) 1.904 2.875 ( 1.801 0.503 0.010) 1.870 2.901 ( 0.726 -0.078 -1.104) 1.324 2.917 ( -0.413 0.468 2.268) 2.353 2.936 ( -1.105 -1.477 -2.584) 3.175 2.946 ( 0.880 -0.561 -0.662) 1.236 2.984 ( 1.329 0.564 1.128) 1.832 3.008 ( 0.305 2.447 0.734) 2.573 3.037 ( 0.253 3.038 -0.034) 3.049 3.052 ( 0.301 0.837 0.305) 0.941 3.079 ( 1.181 0.181 0.642) 1.356 3.095 ( 1.072 0.470 -0.583) 1.308 3.125 ( -0.728 -0.372 1.905) 2.073 3.141 ( 0.153 -1.693 0.657) 1.822 3.168 ( 0.597 -1.519 -2.121) 2.677 3.194 ( 1.041 0.296 2.546) 2.767 3.230 ( -0.195 -0.649 -1.021) 1.225 3.252 ( -0.399 1.497 -0.435) 1.609 3.255 ( 0.184 0.568 -0.543) 0.807 3.286 ( 0.095 0.138 0.472) 0.500 3.289 ( -1.328 -0.107 -0.051) 1.333 3.307 ( -0.415 -0.020 0.284) 0.503 3.324 ( -0.341 -1.050 -0.484) 1.205 3.331 ( -0.635 0.297 1.307) 1.483 3.372 ( -0.821 -1.210 0.127) 1.468 3.395 ( 0.033 0.332 -0.391) 0.514 3.422 ( 0.470 -0.637 0.416) 0.894 3.453 ( -0.751 0.222 0.440) 0.898 3.473 ( -0.390 -0.711 1.262) 1.501 3.556 ( -2.008 0.184 0.145) 2.022 3.572 ( -1.546 -0.590 1.384) 2.157 3.600 ( -1.088 0.545 0.588) 1.352 3.606 ( -0.762 0.708 1.347) 1.702 3.662 ( 0.286 -0.005 0.781) 0.832 3.679 ( 0.926 -0.620 0.878) 1.419 3.706 ( -1.590 0.419 4.299) 4.603 3.712 ( -1.759 0.770 2.824) 3.415 3.729 ( 0.674 -0.461 -0.619) 1.025 3.742 ( -0.105 -0.366 0.763) 0.852 3.846 ( -0.884 0.251 -5.735) 5.808 3.855 ( -1.300 -0.181 -4.311) 4.507 3.922 ( -0.917 0.309 2.833) 2.993 3.937 ( -0.771 -0.329 2.420) 2.561 3.970 ( 0.245 -0.023 -2.722) 2.733 3.975 ( -0.302 -0.207 -2.879) 2.903 4.241 ( 0.101 0.213 0.143) 0.275 4.246 ( 0.059 0.106 -0.254) 0.281 4.249 ( 0.022 -0.110 0.205) 0.234 4.252 ( 0.071 -0.157 -0.219) 0.278 4.374 ( -0.098 0.205 0.408) 0.467 4.378 ( -0.300 0.023 -0.077) 0.310 4.396 ( -0.569 -0.078 0.302) 0.649 4.397 ( -0.618 -0.094 -0.009) 0.625 4.630 ( -0.183 0.036 0.808) 0.829 4.631 ( 0.536 -0.043 -1.031) 1.163 4.637 ( 0.433 -0.016 -0.648) 0.780 4.640 ( -0.297 -0.121 1.128) 1.173 4.898 ( -0.121 0.171 0.298) 0.364 4.906 ( -0.037 -0.197 0.037) 0.204 4.918 ( -0.081 0.168 0.272) 0.330 4.926 ( 0.310 -0.160 -0.784) 0.859 5.075 ( -0.159 0.196 0.673) 0.719 5.081 ( 0.003 0.366 -0.292) 0.468 5.083 ( -0.004 -0.062 0.272) 0.279 5.097 ( -0.187 -0.243 -0.592) 0.667 5.199 ( -0.646 0.379 0.475) 0.887 5.212 ( -0.515 0.257 -0.735) 0.933 5.215 ( -0.617 -0.311 0.527) 0.869 5.225 ( -0.297 -0.300 -0.908) 1.001 5.368 ( -1.158 -0.023 1.069) 1.576 5.370 ( -0.909 -0.060 0.902) 1.282 5.390 ( -0.637 0.268 -0.924) 1.154 5.400 ( -0.689 -0.205 -0.762) 1.048 5.530 ( -0.194 0.286 1.101) 1.154 5.544 ( -0.043 -0.311 0.765) 0.827 5.561 ( -0.139 0.214 -0.836) 0.874 5.570 ( -0.276 -0.166 -0.601) 0.681 6.065 ( 1.355 0.021 0.574) 1.472 6.071 ( 1.290 -0.215 0.428) 1.376 6.079 ( 1.247 0.206 0.853) 1.525 6.085 ( 1.338 -0.046 0.702) 1.512 6.210 ( -0.075 0.069 1.108) 1.113 6.215 ( -0.762 -0.152 1.413) 1.612 6.240 ( -0.067 0.102 -1.960) 1.964 6.244 ( -0.504 -0.079 -1.900) 1.967 6.460 ( -0.423 0.170 -0.504) 0.680 6.465 ( -0.679 0.083 -0.052) 0.686 6.469 ( -0.723 -0.096 -0.533) 0.903 6.472 ( -0.863 -0.110 -0.129) 0.879 7.013 ( -0.178 0.531 1.659) 1.751 7.035 ( -0.563 -0.460 0.822) 1.097 7.047 ( -0.380 0.336 0.107) 0.519 7.060 ( 0.172 -0.253 -0.977) 1.024 7.217 ( -0.307 0.159 0.377) 0.512 7.229 ( -0.420 -0.449 0.533) 0.814 7.251 ( -0.116 0.676 0.171) 0.707 7.276 ( 0.593 -0.507 -1.612) 1.791 7.559 ( -0.783 0.050 1.172) 1.410 7.564 ( -0.423 -0.242 1.133) 1.233 7.594 ( -0.090 0.650 -0.846) 1.071 7.613 ( 0.004 -0.267 -1.037) 1.071 8.527 ( 0.146 0.179 1.073) 1.097 8.537 ( 0.011 -0.330 0.882) 0.942 8.560 ( 0.468 0.388 -1.286) 1.423 8.571 ( 0.374 -0.165 -1.202) 1.270 8.757 ( -1.126 0.409 1.265) 1.742 8.777 ( -0.666 -0.523 0.501) 0.984 8.801 ( -0.558 0.362 -0.934) 1.147 8.814 ( -0.424 -0.260 -0.103) 0.508 9.085 ( 0.404 1.977 -0.199) 2.028 9.091 ( 0.681 1.269 -0.547) 1.541 9.163 ( 2.289 -1.925 -0.681) 3.067 9.191 ( 1.118 -2.594 1.097) 3.030 9.687 ( -0.336 1.607 -0.099) 1.645 9.724 ( 0.024 1.109 0.796) 1.366 9.761 ( -1.557 -0.845 -1.285) 2.188 9.787 ( -1.299 -0.890 0.472) 1.644 ======================= Grid point 44 (22/30) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -1.769 1.926 5.244) 5.860 0.736 ( -2.220 2.346 -0.572) 3.280 0.807 ( 0.853 -1.650 0.869) 2.051 0.846 ( -0.166 -1.647 -1.177) 2.031 0.863 ( -4.827 3.657 5.119) 7.930 0.901 ( -0.038 -1.707 3.627) 4.009 0.939 ( 0.281 -1.750 0.369) 1.810 0.984 ( 3.205 2.587 -4.360) 5.998 1.008 ( 0.932 2.185 3.939) 4.599 1.024 ( -0.512 -1.207 0.860) 1.568 1.064 ( 1.908 -1.589 -2.394) 3.450 1.113 ( -1.680 -1.557 -4.685) 5.215 1.187 ( -1.807 -1.841 0.706) 2.675 1.209 ( 1.538 2.008 -1.638) 3.013 1.215 ( 0.723 -1.064 2.425) 2.745 1.243 ( 2.036 -3.392 -1.243) 4.147 1.275 ( -0.445 -0.383 -0.583) 0.827 1.302 ( -3.690 0.135 -1.581) 4.017 1.314 ( 0.048 1.151 -1.130) 1.614 1.330 ( 4.821 1.964 -2.807) 5.914 1.370 ( -1.030 -0.479 0.580) 1.276 1.384 ( -0.118 0.391 -0.396) 0.569 1.398 ( 0.707 -0.905 -0.404) 1.217 1.418 ( -0.344 -0.317 -2.638) 2.679 1.470 ( -2.187 1.118 0.213) 2.465 1.498 ( 3.278 -0.437 -2.598) 4.206 1.528 ( -0.862 -1.258 0.576) 1.630 1.563 ( 2.037 -1.928 1.070) 3.002 1.581 ( -0.202 -0.314 -0.728) 0.818 1.584 ( 0.362 -0.391 -3.236) 3.280 1.608 ( -0.910 1.265 0.690) 1.704 1.626 ( -0.749 0.432 -0.746) 1.142 1.692 ( 0.236 0.229 1.199) 1.243 1.702 ( 0.279 -0.116 0.859) 0.910 1.719 ( -1.520 0.415 1.453) 2.143 1.766 ( 1.141 -1.372 -0.572) 1.873 1.804 ( -0.734 -0.873 1.364) 1.778 1.818 ( 0.738 1.488 3.964) 4.298 1.828 ( -0.837 -1.445 -0.374) 1.712 1.877 ( 1.363 0.558 0.076) 1.475 1.902 ( -0.475 1.114 2.628) 2.894 1.906 ( 0.884 0.897 -0.145) 1.267 1.928 ( 1.684 -1.206 -0.568) 2.148 1.934 ( -0.191 0.270 -0.423) 0.537 1.982 ( -2.007 1.758 1.137) 2.900 2.010 ( 0.111 0.010 -0.955) 0.961 2.035 ( -1.769 0.423 1.345) 2.262 2.047 ( 1.275 -0.354 0.695) 1.494 2.061 ( 1.638 1.027 -0.577) 2.018 2.096 ( -1.002 0.050 -0.705) 1.226 2.107 ( -0.730 -0.730 0.890) 1.364 2.132 ( -3.911 -0.785 -2.604) 4.764 2.200 ( 0.472 -0.088 0.024) 0.481 2.209 ( -1.823 1.726 2.478) 3.528 2.214 ( 1.886 0.671 1.210) 2.339 2.253 ( -1.066 0.529 -0.851) 1.463 2.274 ( 1.139 -0.969 -1.406) 2.053 2.318 ( 1.650 -0.986 -2.470) 3.130 2.366 ( 0.131 0.450 1.625) 1.691 2.389 ( 0.001 -0.639 0.703) 0.950 2.445 ( 1.179 1.454 -0.639) 1.978 2.452 ( -0.158 1.622 -1.578) 2.269 2.484 ( 1.664 0.260 -1.613) 2.332 2.502 ( 0.356 1.018 -3.455) 3.620 2.522 ( -0.855 0.544 -2.163) 2.388 2.539 ( -0.747 -0.105 -5.347) 5.400 2.581 ( 1.070 -0.378 3.019) 3.225 2.622 ( 0.573 1.347 -0.536) 1.559 2.656 ( 0.438 -1.151 0.958) 1.560 2.671 ( -0.367 -2.850 -1.095) 3.076 2.723 ( -1.490 0.374 1.019) 1.844 2.740 ( 0.256 -0.099 -1.034) 1.070 2.790 ( 0.894 -3.199 2.218) 3.994 2.804 ( 0.274 -2.327 0.254) 2.357 2.840 ( -0.844 0.818 0.694) 1.365 2.848 ( 0.719 -0.770 1.672) 1.977 2.883 ( -1.441 0.293 -1.754) 2.289 2.895 ( -1.372 -0.811 -1.604) 2.261 2.910 ( -0.338 0.007 -0.483) 0.589 2.913 ( 0.691 0.194 0.560) 0.910 2.959 ( -0.235 -0.265 1.548) 1.588 2.995 ( -0.267 -0.410 -0.080) 0.496 3.017 ( 0.097 2.134 1.522) 2.624 3.044 ( 0.165 1.940 0.689) 2.065 3.062 ( 0.070 2.592 0.421) 2.627 3.077 ( -0.464 1.673 -1.432) 2.250 3.119 ( -0.135 -0.149 1.836) 1.847 3.146 ( 2.794 0.124 0.539) 2.848 3.166 ( 1.549 -1.874 -1.674) 2.952 3.190 ( 0.292 -0.810 -1.379) 1.626 3.203 ( -1.377 0.647 0.316) 1.554 3.222 ( 0.171 0.493 -1.127) 1.242 3.240 ( -0.092 -0.113 1.600) 1.607 3.256 ( -0.292 -0.441 -0.350) 0.634 3.271 ( 0.774 -0.086 0.025) 0.779 3.295 ( -0.180 -0.267 0.836) 0.896 3.308 ( -0.134 -0.830 -0.946) 1.266 3.314 ( 0.260 -1.259 2.291) 2.627 3.340 ( 0.118 0.696 -0.952) 1.185 3.352 ( -0.422 0.443 0.117) 0.623 3.401 ( 0.288 0.280 0.028) 0.403 3.428 ( -1.430 0.034 0.455) 1.501 3.438 ( 0.012 -0.606 1.546) 1.661 3.464 ( -1.122 -0.798 1.416) 1.975 3.530 ( 0.494 0.259 2.211) 2.280 3.544 ( -1.036 -0.540 0.725) 1.375 3.583 ( -0.170 0.431 1.149) 1.239 3.594 ( -0.182 -0.023 0.601) 0.629 3.664 ( -0.451 1.112 2.388) 2.673 3.684 ( -0.252 -0.167 1.756) 1.782 3.696 ( -0.083 0.209 0.522) 0.568 3.700 ( -0.230 0.288 3.087) 3.108 3.739 ( 0.181 -0.422 -0.650) 0.796 3.748 ( 0.808 -0.369 0.112) 0.895 3.827 ( 0.642 0.003 -5.487) 5.524 3.829 ( 0.192 -0.080 -4.115) 4.121 3.911 ( -0.720 0.366 2.704) 2.822 3.927 ( -0.686 -0.342 2.073) 2.210 3.971 ( 0.595 -0.060 -2.831) 2.893 3.974 ( 0.759 -0.174 -2.551) 2.667 4.242 ( -0.060 0.210 0.155) 0.268 4.246 ( 0.024 0.115 -0.205) 0.237 4.248 ( 0.014 -0.026 0.157) 0.160 4.252 ( 0.011 -0.060 -0.144) 0.157 4.374 ( -0.077 0.031 0.262) 0.275 4.377 ( 0.219 -0.106 0.051) 0.248 4.388 ( -0.218 0.053 0.143) 0.266 4.390 ( 0.110 -0.027 0.011) 0.113 4.622 ( -0.562 0.142 0.847) 1.026 4.629 ( -0.668 -0.184 0.860) 1.105 4.643 ( 0.676 0.122 -0.965) 1.185 4.650 ( 0.778 -0.154 -0.837) 1.153 4.897 ( -0.001 0.128 0.461) 0.478 4.904 ( -0.113 -0.224 0.153) 0.294 4.917 ( -0.115 0.350 0.044) 0.371 4.930 ( 0.245 -0.268 -0.785) 0.865 5.072 ( -0.227 0.299 0.611) 0.717 5.082 ( 0.166 0.265 -0.236) 0.392 5.083 ( -0.031 -0.147 0.333) 0.366 5.093 ( -0.004 -0.182 -0.575) 0.603 5.192 ( -0.107 0.325 0.485) 0.594 5.205 ( 0.053 0.173 -0.519) 0.550 5.206 ( -0.165 -0.170 0.320) 0.398 5.221 ( 0.273 -0.425 -0.895) 1.028 5.356 ( -0.202 0.159 1.201) 1.229 5.363 ( 0.085 -0.162 1.261) 1.274 5.382 ( 0.181 0.149 -1.111) 1.136 5.389 ( -0.063 -0.184 -1.093) 1.110 5.532 ( 0.064 0.294 1.167) 1.205 5.546 ( 0.055 -0.333 0.748) 0.820 5.557 ( 0.005 0.186 -0.925) 0.943 5.563 ( -0.130 -0.112 -0.630) 0.653 6.085 ( 0.289 0.022 0.864) 0.911 6.088 ( -0.072 -0.134 0.577) 0.597 6.093 ( -0.108 0.123 0.587) 0.609 6.097 ( -0.297 -0.045 0.342) 0.455 6.205 ( -0.471 0.188 0.861) 1.000 6.213 ( -0.192 -0.163 0.968) 1.000 6.235 ( 0.226 0.212 -1.686) 1.714 6.242 ( 0.281 -0.130 -1.536) 1.567 6.456 ( -0.047 0.062 -0.118) 0.141 6.458 ( 0.318 0.089 -0.253) 0.416 6.458 ( -0.246 -0.037 -0.314) 0.400 6.460 ( 0.134 -0.032 -0.495) 0.514 7.016 ( -0.069 0.185 1.758) 1.769 7.022 ( -0.503 -0.091 2.055) 2.118 7.048 ( 0.223 0.361 -1.027) 1.111 7.062 ( 0.356 -0.242 -1.551) 1.610 7.215 ( -0.002 0.120 0.435) 0.451 7.225 ( -0.073 -0.394 0.287) 0.493 7.250 ( -0.063 0.765 0.281) 0.818 7.280 ( 0.206 -0.617 -1.725) 1.844 7.553 ( -0.007 0.108 1.347) 1.352 7.564 ( 0.128 -0.502 1.171) 1.280 7.591 ( 0.056 0.727 -0.627) 0.962 7.608 ( -0.219 -0.161 -1.397) 1.423 8.531 ( -0.073 0.120 1.132) 1.141 8.539 ( -0.044 -0.278 1.201) 1.234 8.562 ( 0.081 0.268 -1.496) 1.522 8.571 ( -0.012 -0.173 -1.435) 1.446 8.751 ( 0.186 0.539 1.783) 1.872 8.776 ( 0.385 -0.587 0.854) 1.106 8.788 ( -0.143 0.309 -1.062) 1.116 8.800 ( -0.446 -0.250 -0.786) 0.938 9.091 ( 0.103 1.936 -0.073) 1.940 9.096 ( -0.079 1.860 -0.555) 1.943 9.196 ( -0.198 -2.686 0.300) 2.710 9.203 ( 0.698 -2.678 -0.266) 2.781 9.693 ( 0.703 1.597 0.622) 1.853 9.708 ( -1.034 1.597 -0.756) 2.047 9.757 ( 0.297 -1.136 0.446) 1.256 9.765 ( -0.130 -0.771 -0.326) 0.847 ======================= Grid point 45 (23/30) ======================= q-point: (-0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -7.662 5.487 3.848) 10.180 0.632 ( -7.053 6.178 10.563) 14.123 0.774 ( -2.501 0.177 -0.228) 2.517 0.787 ( -4.185 1.423 -3.297) 5.514 0.840 ( -1.602 -1.739 -2.001) 3.098 0.916 ( 0.095 -3.649 4.396) 5.714 0.935 ( -2.889 -1.486 0.443) 3.279 0.973 ( -4.684 -3.492 2.179) 6.235 1.007 ( 0.810 -1.098 -1.502) 2.030 1.033 ( 0.476 -2.063 -2.073) 2.963 1.068 ( -0.134 -0.038 -0.840) 0.852 1.123 ( 1.615 -2.202 -1.594) 3.162 1.160 ( -0.627 0.430 1.158) 1.385 1.190 ( -0.952 2.581 -5.537) 6.183 1.219 ( -1.574 1.579 -0.260) 2.245 1.233 ( -0.524 -0.554 -1.642) 1.811 1.254 ( 0.369 -0.789 1.488) 1.724 1.274 ( -1.138 -0.294 -2.343) 2.621 1.296 ( 0.452 1.560 -0.059) 1.626 1.319 ( -5.317 0.553 2.035) 5.720 1.345 ( -2.203 0.412 1.218) 2.551 1.377 ( -0.250 1.102 -0.147) 1.139 1.437 ( 1.685 -0.116 -0.393) 1.734 1.439 ( 0.639 -1.582 -4.012) 4.359 1.458 ( 0.244 -0.053 -1.577) 1.596 1.470 ( 0.468 -0.546 0.796) 1.073 1.508 ( -3.540 0.274 -3.976) 5.331 1.535 ( -3.520 0.495 1.452) 3.840 1.537 ( -2.808 -1.058 0.151) 3.004 1.562 ( -2.204 -0.582 -0.033) 2.280 1.613 ( 0.256 -0.975 -1.252) 1.607 1.627 ( 0.260 -0.429 -0.958) 1.081 1.675 ( -2.600 0.194 2.207) 3.416 1.688 ( -1.095 0.033 1.212) 1.634 1.704 ( -1.835 2.090 1.478) 3.150 1.757 ( -0.162 0.375 2.050) 2.090 1.771 ( -2.601 -0.619 0.723) 2.770 1.778 ( -1.020 -0.811 -0.971) 1.626 1.838 ( 1.023 0.258 1.385) 1.741 1.865 ( -4.697 -0.699 4.316) 6.417 1.894 ( -0.724 1.221 -0.207) 1.434 1.913 ( -1.246 0.570 0.310) 1.404 1.943 ( 0.614 -0.497 1.334) 1.550 1.954 ( -0.393 -0.023 0.327) 0.512 1.980 ( 0.621 0.445 -2.119) 2.253 1.992 ( 0.930 0.173 -1.880) 2.104 2.028 ( 0.113 -0.727 0.222) 0.769 2.042 ( 1.236 0.349 -2.091) 2.454 2.050 ( 0.117 -0.751 0.862) 1.149 2.073 ( 0.935 -0.697 -1.048) 1.568 2.098 ( 0.374 0.364 1.413) 1.506 2.123 ( 4.228 0.983 -1.777) 4.691 2.169 ( -1.266 2.204 -0.483) 2.588 2.210 ( -1.070 -0.906 0.164) 1.412 2.252 ( 0.553 -0.478 1.180) 1.388 2.264 ( 0.950 -0.718 1.205) 1.694 2.332 ( 2.447 -0.155 -3.530) 4.298 2.344 ( 0.376 -0.817 -2.989) 3.121 2.385 ( 0.534 0.709 1.910) 2.106 2.400 ( 0.732 0.791 0.042) 1.079 2.434 ( -0.318 0.375 -0.764) 0.908 2.458 ( -0.094 -0.920 -1.138) 1.466 2.483 ( 0.105 3.026 -1.747) 3.496 2.519 ( -0.009 1.027 -1.458) 1.783 2.529 ( 1.787 -0.008 -2.781) 3.305 2.552 ( 1.514 1.092 -1.461) 2.370 2.606 ( 1.116 -1.250 1.550) 2.283 2.632 ( 0.186 -1.981 -0.359) 2.022 2.659 ( 0.380 1.265 -1.247) 1.817 2.669 ( 1.091 -0.331 0.031) 1.140 2.722 ( 0.621 -0.212 1.631) 1.758 2.760 ( -1.505 -0.706 1.610) 2.315 2.764 ( -0.888 -1.031 -1.119) 1.762 2.789 ( -0.927 -1.809 -0.881) 2.216 2.807 ( -2.322 -0.456 3.111) 3.909 2.850 ( -0.018 -0.570 -1.678) 1.772 2.853 ( -2.495 0.753 0.406) 2.637 2.882 ( 0.264 0.571 0.921) 1.115 2.906 ( 1.016 -1.716 -0.368) 2.028 2.915 ( -1.370 -0.980 1.335) 2.149 2.930 ( -1.635 0.981 1.029) 2.167 2.985 ( -1.514 -0.241 1.474) 2.127 3.013 ( -0.408 -0.047 0.853) 0.946 3.033 ( -0.727 1.587 -0.472) 1.808 3.056 ( -0.780 1.568 -2.164) 2.784 3.082 ( 0.420 1.738 0.475) 1.850 3.119 ( 0.106 0.432 1.716) 1.773 3.137 ( -1.923 0.391 -0.470) 2.018 3.164 ( -1.174 -0.215 -1.624) 2.016 3.186 ( 0.175 -0.979 -1.356) 1.682 3.209 ( 1.424 0.197 0.398) 1.492 3.223 ( -0.475 -0.197 -0.147) 0.535 3.249 ( 1.429 -0.095 -1.338) 1.960 3.260 ( 0.243 -0.543 1.601) 1.708 3.284 ( -0.034 -0.247 -1.432) 1.453 3.301 ( -0.165 0.305 0.810) 0.882 3.315 ( 0.154 -0.637 -0.915) 1.125 3.323 ( 2.052 -0.266 1.194) 2.389 3.343 ( -0.051 -0.155 -1.466) 1.475 3.344 ( 0.762 -0.389 0.400) 0.945 3.402 ( -0.022 0.499 0.098) 0.509 3.407 ( -0.363 0.376 3.021) 3.066 3.438 ( 0.242 -0.734 0.776) 1.096 3.450 ( -0.386 -0.512 1.692) 1.810 3.550 ( 1.024 0.504 0.873) 1.436 3.572 ( 1.704 -0.199 3.070) 3.517 3.595 ( 0.610 0.126 2.084) 2.175 3.607 ( 0.639 -0.681 0.379) 1.008 3.654 ( -0.671 0.941 0.149) 1.165 3.677 ( -0.885 -0.224 0.049) 0.914 3.689 ( -0.425 0.980 0.111) 1.074 3.717 ( 0.717 0.063 4.071) 4.134 3.751 ( 0.533 -0.165 3.952) 3.991 3.768 ( 1.033 -1.257 -1.290) 2.076 3.845 ( 2.154 0.159 -5.113) 5.551 3.846 ( 2.515 0.102 -5.812) 6.334 3.910 ( 0.076 0.295 2.806) 2.823 3.923 ( -0.083 -0.301 1.952) 1.976 3.980 ( 0.735 -0.020 -2.560) 2.664 3.985 ( 0.843 -0.223 -2.169) 2.337 4.240 ( -0.115 0.201 0.096) 0.251 4.246 ( -0.079 0.169 -0.083) 0.204 4.248 ( -0.128 -0.082 0.117) 0.192 4.253 ( 0.008 -0.124 -0.174) 0.214 4.374 ( 0.123 0.192 0.291) 0.370 4.383 ( 0.278 -0.015 -0.376) 0.468 4.392 ( 0.547 -0.032 0.439) 0.702 4.400 ( 0.661 -0.133 0.046) 0.676 4.613 ( -0.497 0.085 0.503) 0.712 4.619 ( -0.413 -0.171 0.456) 0.639 4.654 ( 0.379 0.113 -0.703) 0.807 4.662 ( 0.512 -0.257 -0.569) 0.807 4.900 ( 0.113 0.042 0.279) 0.304 4.903 ( -0.026 -0.124 0.130) 0.182 4.914 ( -0.072 0.447 -0.032) 0.454 4.931 ( 0.054 -0.353 -0.620) 0.716 5.069 ( -0.186 0.405 0.545) 0.704 5.083 ( -0.035 -0.194 0.569) 0.602 5.087 ( 0.222 0.166 -0.113) 0.299 5.093 ( 0.100 -0.098 -0.698) 0.712 5.198 ( 0.538 0.291 0.459) 0.765 5.210 ( 0.438 -0.175 0.294) 0.556 5.212 ( 0.603 0.272 -0.542) 0.855 5.229 ( 0.510 -0.440 -0.741) 1.002 5.366 ( 0.825 0.227 0.979) 1.301 5.378 ( 0.924 -0.326 0.958) 1.370 5.392 ( 0.937 0.051 -0.873) 1.282 5.393 ( 0.728 -0.016 -0.905) 1.161 5.538 ( 0.138 0.259 1.215) 1.250 5.550 ( 0.154 -0.314 0.747) 0.824 5.557 ( 0.187 0.176 -0.942) 0.976 5.562 ( 0.161 -0.045 -0.688) 0.708 6.068 ( -1.534 -0.015 0.340) 1.571 6.072 ( -1.848 -0.187 0.221) 1.871 6.081 ( -1.047 0.117 1.046) 1.485 6.084 ( -1.146 0.024 0.791) 1.392 6.199 ( -0.142 0.166 1.401) 1.418 6.207 ( -0.444 -0.192 1.159) 1.256 6.240 ( 0.481 0.255 -1.504) 1.600 6.249 ( 0.984 -0.162 -1.581) 1.870 6.459 ( 0.401 0.079 -0.475) 0.627 6.463 ( 0.668 -0.068 -0.074) 0.676 6.472 ( 0.945 0.064 -0.353) 1.011 6.473 ( 1.045 -0.002 -0.393) 1.116 7.014 ( -0.350 0.264 1.577) 1.637 7.028 ( 0.303 -0.443 1.122) 1.244 7.051 ( 0.372 0.604 -0.717) 1.009 7.069 ( 0.580 -0.216 -0.784) 0.998 7.221 ( 0.501 -0.065 0.475) 0.693 7.226 ( 0.151 -0.313 0.335) 0.483 7.248 ( -0.173 0.729 0.223) 0.781 7.277 ( -0.017 -0.611 -1.566) 1.681 7.564 ( 0.534 0.171 1.225) 1.347 7.575 ( 0.586 -0.442 0.773) 1.066 7.593 ( 0.178 0.440 -0.232) 0.528 7.600 ( -0.094 0.036 -1.371) 1.375 8.528 ( -0.455 0.201 1.094) 1.202 8.539 ( -0.256 -0.354 0.948) 1.044 8.558 ( -0.048 0.309 -1.216) 1.256 8.567 ( -0.062 -0.105 -1.198) 1.204 8.768 ( 0.820 0.479 1.625) 1.882 8.782 ( 0.269 -0.006 -0.964) 1.000 8.797 ( 0.537 -0.149 -0.595) 0.815 8.803 ( 0.855 -0.354 0.595) 1.100 9.085 ( -0.617 1.654 -0.199) 1.777 9.088 ( -0.417 2.034 -0.354) 2.106 9.164 ( -2.115 -1.852 -0.475) 2.851 9.215 ( 0.127 -3.752 -0.695) 3.818 9.692 ( -0.005 1.670 -0.472) 1.735 9.723 ( 1.667 1.424 1.288) 2.543 9.745 ( -0.444 -0.523 -0.443) 0.817 9.792 ( 1.637 -1.162 -0.037) 2.007 ======================= Grid point 46 (24/30) ======================= q-point: (-0.17 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( -7.020 11.070 5.221) 14.110 0.528 ( -6.594 5.860 11.470) 14.470 0.620 ( -7.727 0.581 -8.020) 11.152 0.701 ( -3.811 4.044 -6.282) 8.387 0.727 ( -5.134 -1.392 -5.196) 7.436 0.837 ( -5.422 -5.328 2.023) 7.866 0.857 ( -10.539 -3.615 6.624) 12.962 0.887 ( -6.466 -1.032 5.196) 8.359 0.978 ( -3.247 -4.128 -3.848) 6.511 1.022 ( 0.118 -0.784 1.475) 1.675 1.101 ( 1.974 0.356 0.680) 2.118 1.113 ( -0.468 0.864 1.750) 2.007 1.140 ( -0.455 1.450 -1.206) 1.940 1.158 ( -0.772 0.080 -2.858) 2.962 1.194 ( 0.437 -1.589 1.249) 2.068 1.218 ( -1.138 -1.244 0.238) 1.703 1.225 ( -2.176 1.060 4.703) 5.289 1.247 ( -0.233 2.793 -0.319) 2.820 1.253 ( -0.295 -0.334 0.245) 0.509 1.311 ( -0.119 0.562 -1.171) 1.305 1.328 ( 0.056 0.475 -1.075) 1.177 1.338 ( -2.074 0.559 1.583) 2.669 1.394 ( -0.265 -0.982 -2.272) 2.489 1.411 ( -3.595 -0.783 -5.005) 6.212 1.457 ( -2.214 0.357 1.650) 2.784 1.469 ( 0.483 0.129 0.176) 0.529 1.481 ( -1.343 0.319 0.007) 1.380 1.505 ( 2.077 0.019 -1.957) 2.854 1.531 ( 2.578 -0.974 1.279) 3.038 1.550 ( 1.419 -0.624 -0.798) 1.743 1.595 ( 0.886 0.814 -1.489) 1.915 1.616 ( -3.450 1.566 1.455) 4.058 1.629 ( 0.703 -1.255 -0.706) 1.602 1.647 ( -2.488 -0.327 -1.658) 3.007 1.683 ( -0.315 -1.032 -3.843) 3.992 1.710 ( -2.814 -0.547 1.395) 3.188 1.774 ( -0.298 0.061 0.413) 0.512 1.793 ( 2.273 0.331 2.502) 3.396 1.815 ( -0.004 0.792 1.907) 2.065 1.850 ( -1.931 -0.380 0.894) 2.161 1.895 ( 2.481 0.625 0.426) 2.593 1.904 ( 0.658 0.393 0.870) 1.159 1.927 ( -1.410 -0.591 -1.997) 2.515 1.959 ( -0.419 -2.146 -1.423) 2.609 1.984 ( 0.635 1.760 -2.227) 2.909 2.003 ( -0.902 -0.280 0.259) 0.979 2.029 ( 1.403 -0.909 -1.062) 1.981 2.058 ( -0.298 0.736 3.638) 3.724 2.078 ( 2.088 -1.253 -2.536) 3.516 2.119 ( 2.047 -0.661 0.772) 2.285 2.145 ( 1.114 0.659 -1.112) 1.706 2.153 ( 2.389 1.745 -0.926) 3.100 2.174 ( -1.019 -0.943 0.564) 1.498 2.228 ( 3.478 -0.768 -0.843) 3.660 2.249 ( -0.938 0.651 -0.458) 1.230 2.270 ( 0.115 0.599 -0.237) 0.654 2.292 ( -2.421 1.452 -2.147) 3.547 2.351 ( -3.467 -0.871 1.336) 3.816 2.366 ( 0.405 -0.371 -0.824) 0.990 2.404 ( -1.274 -0.642 -0.783) 1.628 2.434 ( -2.245 -0.503 0.683) 2.400 2.449 ( 0.369 1.870 0.759) 2.051 2.451 ( -2.108 0.115 0.299) 2.133 2.496 ( -0.931 1.351 -1.801) 2.436 2.563 ( 2.056 0.149 -1.056) 2.316 2.577 ( -0.014 0.720 -0.227) 0.755 2.606 ( -1.845 -0.334 1.961) 2.713 2.638 ( 1.323 -0.063 -1.351) 1.892 2.676 ( -0.671 0.833 -1.103) 1.537 2.699 ( -0.828 -1.157 -2.188) 2.610 2.712 ( 1.500 0.965 -4.406) 4.753 2.729 ( 0.728 -0.061 0.186) 0.754 2.748 ( -0.912 -0.975 -0.783) 1.548 2.766 ( -0.843 1.593 1.844) 2.578 2.803 ( -0.192 -0.547 3.383) 3.432 2.813 ( -0.135 -1.774 2.427) 3.009 2.851 ( -0.922 -0.733 1.701) 2.069 2.872 ( -1.000 -0.087 1.920) 2.166 2.885 ( 0.047 0.654 -0.274) 0.711 2.922 ( 0.113 -0.020 -1.496) 1.500 2.932 ( 0.582 0.406 0.172) 0.730 2.942 ( -0.943 -1.565 1.913) 2.645 3.013 ( -0.207 1.249 0.237) 1.288 3.030 ( 0.397 -0.386 0.204) 0.590 3.039 ( 0.017 0.406 -0.891) 0.979 3.087 ( 0.128 -0.783 -1.101) 1.357 3.111 ( -0.360 -0.096 -0.636) 0.737 3.123 ( -0.092 -0.334 -0.514) 0.620 3.166 ( 1.040 1.156 1.951) 2.495 3.172 ( -0.701 1.257 0.145) 1.447 3.223 ( -0.488 -0.919 2.249) 2.478 3.233 ( -0.336 -0.293 -1.342) 1.415 3.242 ( 0.981 0.147 -2.089) 2.312 3.283 ( 0.814 1.277 -0.364) 1.558 3.286 ( 0.157 -0.678 -0.274) 0.748 3.304 ( 0.620 0.011 -0.778) 0.995 3.326 ( 0.739 -0.206 0.903) 1.185 3.353 ( 1.134 -0.074 -2.138) 2.421 3.362 ( 0.722 -0.730 0.622) 1.200 3.370 ( 1.478 -0.889 1.906) 2.571 3.412 ( -0.235 0.017 3.331) 3.339 3.415 ( 0.887 -0.163 0.021) 0.902 3.461 ( 1.088 -0.496 1.544) 1.953 3.466 ( 2.128 -0.440 -1.579) 2.686 3.563 ( -0.208 1.087 0.342) 1.158 3.586 ( -0.714 0.230 2.283) 2.403 3.607 ( -0.933 -0.939 0.944) 1.626 3.611 ( -0.413 -1.037 -0.417) 1.191 3.645 ( 0.376 0.509 -0.134) 0.647 3.659 ( -0.063 -0.179 -0.070) 0.202 3.682 ( -0.316 1.354 1.416) 1.984 3.746 ( 0.493 -0.035 4.952) 4.976 3.763 ( -1.188 -1.516 -0.178) 1.934 3.780 ( 0.653 -0.251 3.726) 3.791 3.878 ( 1.905 0.295 -5.354) 5.691 3.891 ( 2.504 -0.272 -5.898) 6.413 3.925 ( 0.463 0.102 2.705) 2.746 3.933 ( 0.388 -0.245 2.672) 2.712 3.986 ( 0.453 0.111 -2.340) 2.386 3.999 ( 0.828 -0.352 -1.732) 1.951 4.236 ( -0.223 0.095 0.084) 0.257 4.241 ( -0.464 -0.058 0.165) 0.496 4.242 ( -0.276 0.166 -0.069) 0.330 4.248 ( -0.338 -0.154 -0.321) 0.491 4.380 ( 0.217 0.289 0.441) 0.570 4.389 ( 0.349 0.111 -0.511) 0.629 4.405 ( 0.438 -0.127 0.505) 0.680 4.413 ( 0.516 -0.124 -0.034) 0.532 4.607 ( -0.076 0.138 0.427) 0.455 4.616 ( 0.027 -0.266 0.454) 0.527 4.653 ( -0.327 0.035 -0.521) 0.616 4.663 ( -0.415 -0.537 -0.937) 1.157 4.902 ( 0.057 0.003 -0.130) 0.142 4.903 ( -0.016 -0.029 -0.042) 0.054 4.914 ( 0.054 0.459 -0.070) 0.468 4.928 ( -0.177 -0.282 -0.465) 0.572 5.068 ( 0.009 0.444 0.779) 0.897 5.083 ( -0.131 -0.223 0.820) 0.859 5.089 ( 0.036 0.179 -0.117) 0.217 5.094 ( 0.292 -0.064 -0.740) 0.798 5.212 ( 0.582 0.262 0.367) 0.736 5.221 ( 0.416 -0.124 0.359) 0.563 5.224 ( 0.608 0.282 -0.602) 0.901 5.236 ( 0.225 -0.255 -0.563) 0.658 5.389 ( 0.900 0.123 0.476) 1.026 5.399 ( 0.727 -0.381 -0.002) 0.821 5.410 ( 0.850 0.228 0.024) 0.881 5.414 ( 1.046 0.005 -0.414) 1.125 5.541 ( -0.146 0.241 1.173) 1.206 5.553 ( -0.202 -0.296 1.062) 1.121 5.559 ( 0.234 0.205 -1.102) 1.145 5.564 ( 0.263 -0.041 -0.900) 0.938 6.031 ( -1.675 0.045 0.401) 1.723 6.036 ( -1.322 -0.232 0.601) 1.471 6.048 ( -1.897 0.246 0.744) 2.052 6.057 ( -1.256 -0.235 0.416) 1.344 6.206 ( 0.018 0.024 1.449) 1.449 6.217 ( 1.205 -0.703 2.671) 3.014 6.248 ( 0.722 0.632 -1.272) 1.593 6.274 ( 1.424 -0.555 -1.235) 1.965 6.470 ( 0.614 0.186 -0.376) 0.744 6.480 ( 0.826 -0.284 -0.053) 0.875 6.491 ( 0.794 0.056 -0.458) 0.918 6.494 ( 0.867 -0.044 -0.399) 0.956 7.011 ( -0.216 0.429 1.058) 1.162 7.031 ( -0.035 -0.586 -0.631) 0.862 7.064 ( 0.789 0.426 0.549) 1.051 7.079 ( 0.314 -0.221 0.342) 0.514 7.229 ( 0.169 -0.147 0.471) 0.522 7.242 ( 0.523 -0.423 0.358) 0.762 7.249 ( 0.930 0.150 0.028) 0.943 7.273 ( -0.107 -0.565 -0.951) 1.112 7.577 ( 0.343 0.228 0.995) 1.076 7.588 ( 0.343 -0.262 0.820) 0.927 7.593 ( 0.048 0.213 -0.582) 0.622 7.601 ( 0.407 -0.003 -0.897) 0.985 8.521 ( -0.336 0.430 0.750) 0.928 8.534 ( -0.286 -0.363 0.267) 0.533 8.555 ( -0.017 0.454 -0.811) 0.930 8.563 ( 0.020 0.025 -0.801) 0.802 8.782 ( -0.025 0.191 -0.089) 0.212 8.787 ( 0.348 0.195 0.685) 0.793 8.806 ( 0.212 -0.200 -0.383) 0.481 8.810 ( -0.478 -0.343 0.403) 0.713 9.073 ( -0.310 1.252 -0.031) 1.290 9.081 ( -0.103 1.369 -0.289) 1.403 9.123 ( -1.103 -0.727 -1.007) 1.661 9.194 ( -2.077 -3.932 -2.265) 4.990 9.702 ( 0.836 1.791 -0.394) 2.015 9.739 ( -0.013 0.305 -0.797) 0.854 9.770 ( 2.177 0.257 2.251) 3.142 9.824 ( 1.224 -1.269 -0.434) 1.816 ======================= Grid point 47 (25/30) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -6.069 -4.500 4.344) 8.715 0.441 ( -6.069 4.500 4.344) 8.715 0.593 ( -1.177 -4.798 3.218) 5.896 0.593 ( -1.177 4.798 3.218) 5.896 0.677 ( 5.966 -5.180 -6.571) 10.276 0.677 ( 5.966 5.180 -6.571) 10.276 0.791 ( 0.763 -6.717 -7.156) 9.844 0.791 ( 0.763 6.717 -7.156) 9.844 0.973 ( -0.125 -8.461 9.674) 12.852 0.973 ( -0.125 8.461 9.674) 12.852 1.098 ( -1.109 -0.440 3.320) 3.528 1.098 ( -1.109 0.440 3.320) 3.528 1.143 ( -1.211 -0.363 0.934) 1.572 1.143 ( -1.211 0.363 0.934) 1.572 1.211 ( 1.216 -0.921 0.298) 1.554 1.211 ( 1.216 0.921 0.298) 1.554 1.252 ( -1.678 -2.117 3.403) 4.345 1.252 ( -1.678 2.117 3.403) 4.345 1.263 ( 1.932 -0.292 -0.703) 2.077 1.263 ( 1.932 0.292 -0.703) 2.077 1.317 ( -1.502 -1.079 0.866) 2.042 1.317 ( -1.502 1.079 0.866) 2.042 1.377 ( -0.357 -3.111 -5.231) 6.096 1.377 ( -0.357 3.111 -5.231) 6.096 1.465 ( 0.163 -0.562 0.429) 0.726 1.465 ( 0.163 0.562 0.429) 0.726 1.519 ( 1.487 -0.969 0.812) 1.952 1.519 ( 1.487 0.969 0.812) 1.952 1.549 ( -0.602 -1.480 -0.778) 1.777 1.549 ( -0.602 1.480 -0.778) 1.777 1.582 ( -1.367 -0.748 0.292) 1.586 1.582 ( -1.367 0.748 0.292) 1.586 1.625 ( -0.152 -1.160 -3.490) 3.680 1.625 ( -0.152 1.160 -3.490) 3.680 1.682 ( 2.975 -1.665 -4.996) 6.048 1.682 ( 2.975 1.665 -4.996) 6.048 1.802 ( 0.159 -2.298 1.558) 2.781 1.802 ( 0.159 2.298 1.558) 2.781 1.831 ( 0.605 -1.038 -0.119) 1.207 1.831 ( 0.605 1.038 -0.119) 1.207 1.890 ( -0.018 -0.512 -1.306) 1.403 1.890 ( -0.018 0.512 -1.306) 1.403 1.951 ( 0.806 -1.603 -0.429) 1.845 1.951 ( 0.806 1.603 -0.429) 1.845 2.004 ( -1.211 -1.978 1.107) 2.570 2.004 ( -1.211 1.978 1.107) 2.570 2.069 ( 2.133 -0.926 -0.582) 2.397 2.069 ( 2.133 0.926 -0.582) 2.397 2.083 ( -1.640 -1.360 -1.866) 2.832 2.083 ( -1.640 1.360 -1.866) 2.832 2.153 ( 0.570 -1.328 -0.252) 1.467 2.153 ( 0.570 1.328 -0.252) 1.467 2.233 ( -3.412 -0.801 2.246) 4.162 2.233 ( -3.412 0.801 2.246) 4.162 2.252 ( 1.341 -0.896 1.935) 2.519 2.252 ( 1.341 0.896 1.935) 2.519 2.287 ( -0.062 -2.110 -0.900) 2.294 2.287 ( -0.062 2.110 -0.900) 2.294 2.361 ( 0.114 -0.205 0.442) 0.501 2.361 ( 0.114 0.205 0.442) 0.501 2.414 ( -0.095 -0.271 1.280) 1.311 2.414 ( -0.095 0.271 1.280) 1.311 2.469 ( 0.171 -0.354 -1.386) 1.440 2.469 ( 0.171 0.354 -1.386) 1.440 2.590 ( 0.692 -1.396 -0.389) 1.606 2.590 ( 0.692 1.396 -0.389) 1.606 2.626 ( -0.520 -1.542 -1.861) 2.472 2.626 ( -0.520 1.542 -1.861) 2.472 2.677 ( 0.261 -0.771 -1.299) 1.533 2.677 ( 0.261 0.771 -1.299) 1.533 2.719 ( -0.439 -0.312 -0.660) 0.852 2.719 ( -0.439 0.312 -0.660) 0.852 2.757 ( 0.261 -1.758 1.278) 2.189 2.757 ( 0.261 1.758 1.278) 2.189 2.817 ( -1.476 -0.922 3.138) 3.588 2.817 ( -1.476 0.922 3.138) 3.588 2.853 ( 0.843 -1.242 0.450) 1.567 2.853 ( 0.843 1.242 0.450) 1.567 2.909 ( 0.302 -0.449 -2.573) 2.630 2.909 ( 0.302 0.449 -2.573) 2.630 2.942 ( 1.170 -2.113 1.990) 3.130 2.942 ( 1.170 2.113 1.990) 3.130 3.024 ( -0.952 -0.156 -1.400) 1.700 3.024 ( -0.952 0.156 -1.400) 1.700 3.047 ( 0.596 -1.527 -1.212) 2.038 3.047 ( 0.596 1.527 -1.212) 2.038 3.120 ( 0.506 -0.655 -0.553) 0.995 3.120 ( 0.506 0.655 -0.553) 0.995 3.190 ( -0.975 -0.794 2.183) 2.519 3.190 ( -0.975 0.794 2.183) 2.519 3.208 ( -0.117 -0.710 0.944) 1.187 3.208 ( -0.117 0.710 0.944) 1.187 3.274 ( 0.371 -0.540 -2.674) 2.753 3.274 ( 0.371 0.540 -2.674) 2.753 3.307 ( -0.097 -0.543 0.283) 0.620 3.307 ( -0.097 0.543 0.283) 0.620 3.340 ( -0.251 -0.915 1.369) 1.666 3.340 ( -0.251 0.915 1.369) 1.666 3.375 ( 0.104 -0.489 -0.681) 0.845 3.375 ( 0.104 0.489 -0.681) 0.845 3.403 ( -1.250 -0.550 3.230) 3.507 3.403 ( -1.250 0.550 3.230) 3.507 3.486 ( 0.537 -0.899 -1.439) 1.780 3.486 ( 0.537 0.899 -1.439) 1.780 3.573 ( -0.152 -0.305 0.609) 0.698 3.573 ( -0.152 0.305 0.609) 0.698 3.590 ( 0.708 -0.552 -0.942) 1.301 3.590 ( 0.708 0.552 -0.942) 1.301 3.663 ( 0.191 -0.212 0.646) 0.706 3.663 ( 0.191 0.212 0.646) 0.706 3.698 ( -0.522 -0.616 2.270) 2.409 3.698 ( -0.522 0.616 2.270) 2.409 3.777 ( -1.039 -0.942 4.998) 5.191 3.777 ( -1.039 0.942 4.998) 5.191 3.899 ( 0.659 -0.421 -5.302) 5.359 3.899 ( 0.659 0.421 -5.302) 5.359 3.940 ( -0.073 -0.338 2.768) 2.790 3.940 ( -0.073 0.338 2.768) 2.790 3.994 ( 0.069 -0.688 -1.987) 2.104 3.994 ( 0.069 0.688 -1.987) 2.104 4.234 ( -0.047 -0.038 0.176) 0.186 4.234 ( -0.047 0.038 0.176) 0.186 4.241 ( 0.058 -0.162 -0.291) 0.338 4.241 ( 0.058 0.162 -0.291) 0.338 4.390 ( -0.036 -0.336 0.182) 0.384 4.390 ( -0.036 0.336 0.182) 0.384 4.413 ( -0.060 -0.273 0.162) 0.323 4.413 ( -0.060 0.273 0.162) 0.323 4.617 ( 0.466 -0.207 0.707) 0.871 4.617 ( 0.466 0.207 0.707) 0.871 4.639 ( -0.674 -0.050 -0.676) 0.956 4.639 ( -0.674 0.050 -0.676) 0.956 4.902 ( -0.034 -0.037 -0.245) 0.250 4.902 ( -0.034 0.037 -0.245) 0.250 4.921 ( -0.007 -0.185 -0.250) 0.311 4.921 ( -0.007 0.185 -0.250) 0.311 5.078 ( -0.079 -0.227 0.868) 0.901 5.078 ( -0.079 0.227 0.868) 0.901 5.095 ( 0.134 -0.362 -0.444) 0.589 5.095 ( 0.134 0.362 -0.444) 0.589 5.225 ( 0.065 -0.149 0.318) 0.357 5.225 ( 0.065 0.149 0.318) 0.357 5.235 ( 0.073 -0.123 -0.542) 0.561 5.235 ( 0.073 0.123 -0.542) 0.561 5.402 ( -0.038 -0.159 0.057) 0.173 5.402 ( -0.038 0.159 0.057) 0.173 5.426 ( 0.044 -0.185 0.014) 0.191 5.426 ( 0.044 0.185 0.014) 0.191 5.543 ( -0.406 -0.277 1.077) 1.184 5.543 ( -0.406 0.277 1.077) 1.184 5.565 ( 0.323 -0.246 -0.966) 1.048 5.565 ( 0.323 0.246 -0.966) 1.048 6.019 ( 0.124 -0.159 0.634) 0.665 6.019 ( 0.124 0.159 0.634) 0.665 6.029 ( -0.386 -0.372 0.623) 0.822 6.029 ( -0.386 0.372 0.623) 0.822 6.220 ( 0.119 -0.887 2.001) 2.192 6.220 ( 0.119 0.887 2.001) 2.192 6.272 ( 0.124 -1.001 -1.228) 1.589 6.272 ( 0.124 1.001 -1.228) 1.589 6.483 ( 0.133 -0.288 -0.226) 0.390 6.483 ( 0.133 0.288 -0.226) 0.390 6.499 ( -0.097 -0.135 -0.410) 0.442 6.499 ( -0.097 0.135 -0.410) 0.442 7.021 ( 0.184 -0.519 -0.356) 0.656 7.021 ( 0.184 0.519 -0.356) 0.656 7.075 ( -0.433 -0.231 1.160) 1.259 7.075 ( -0.433 0.231 1.160) 1.259 7.237 ( -0.110 -0.577 0.493) 0.767 7.237 ( -0.110 0.577 0.493) 0.767 7.260 ( 0.055 -0.201 -0.380) 0.434 7.260 ( 0.055 0.201 -0.380) 0.434 7.585 ( -0.313 -0.277 0.813) 0.914 7.585 ( -0.313 0.277 0.813) 0.914 7.601 ( 0.265 -0.362 -0.633) 0.776 7.601 ( 0.265 0.362 -0.633) 0.776 8.528 ( 0.081 -0.196 -0.271) 0.344 8.528 ( 0.081 0.196 -0.271) 0.344 8.561 ( -0.024 -0.238 -0.392) 0.459 8.561 ( -0.024 0.238 -0.392) 0.459 8.789 ( -0.221 -0.478 0.403) 0.663 8.789 ( -0.221 0.478 0.403) 0.663 8.798 ( 0.226 -0.482 0.043) 0.534 8.798 ( 0.226 0.482 0.043) 0.534 9.082 ( -0.192 -0.395 0.108) 0.452 9.082 ( -0.192 0.395 0.108) 0.452 9.118 ( -0.204 -0.126 -0.615) 0.660 9.118 ( -0.204 0.126 -0.615) 0.660 9.733 ( -0.145 -0.425 -0.164) 0.478 9.733 ( -0.145 0.425 -0.164) 0.478 9.813 ( 0.170 -0.821 -0.152) 0.852 9.813 ( 0.170 0.821 -0.152) 0.852 ======================= Grid point 49 (26/30) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 8.189 -5.983 2.121) 10.362 0.549 ( 8.189 5.983 2.121) 10.362 0.670 ( 10.520 -4.751 3.567) 12.082 0.670 ( 10.520 4.751 3.567) 12.082 0.792 ( 3.280 -6.392 -6.318) 9.567 0.792 ( 3.280 6.392 -6.318) 9.567 0.879 ( 7.631 -3.789 -7.747) 11.515 0.879 ( 7.631 3.789 -7.747) 11.515 0.995 ( 0.302 -5.121 5.305) 7.380 0.995 ( 0.302 5.121 5.305) 7.380 1.077 ( -1.373 -0.782 3.484) 3.826 1.077 ( -1.373 0.782 3.484) 3.826 1.126 ( -1.065 -2.806 2.396) 3.840 1.126 ( -1.065 2.806 2.396) 3.840 1.187 ( -2.214 -2.126 5.851) 6.608 1.187 ( -2.214 2.126 5.851) 6.608 1.224 ( -0.533 -1.240 -1.199) 1.805 1.224 ( -0.533 1.240 -1.199) 1.805 1.298 ( 0.522 -2.029 2.080) 2.952 1.298 ( 0.522 2.029 2.080) 2.952 1.335 ( 2.175 -0.921 -1.845) 2.997 1.335 ( 2.175 0.921 -1.845) 2.997 1.403 ( 4.465 -1.205 -3.425) 5.755 1.403 ( 4.465 1.205 -3.425) 5.755 1.458 ( -0.403 -0.177 0.362) 0.570 1.458 ( -0.403 0.177 0.362) 0.570 1.497 ( -2.482 -1.586 -0.902) 3.081 1.497 ( -2.482 1.586 -0.902) 3.081 1.552 ( 1.034 -1.710 -1.144) 2.302 1.552 ( 1.034 1.710 -1.144) 2.302 1.588 ( 1.825 -0.843 1.818) 2.711 1.588 ( 1.825 0.843 1.818) 2.711 1.642 ( 0.902 -0.507 -4.075) 4.204 1.642 ( 0.902 0.507 -4.075) 4.204 1.723 ( 1.923 -0.945 -0.746) 2.269 1.723 ( 1.923 0.945 -0.746) 2.269 1.803 ( -0.207 -1.750 -0.573) 1.853 1.803 ( -0.207 1.750 -0.573) 1.853 1.854 ( 0.364 -2.028 0.701) 2.177 1.854 ( 0.364 2.028 0.701) 2.177 1.895 ( 0.207 -1.968 -0.347) 2.009 1.895 ( 0.207 1.968 -0.347) 2.009 1.944 ( -1.402 -0.445 -0.808) 1.678 1.944 ( -1.402 0.445 -0.808) 1.678 1.966 ( 0.266 -1.579 -1.068) 1.924 1.966 ( 0.266 1.579 -1.068) 1.924 2.042 ( -1.181 -0.699 -2.335) 2.709 2.042 ( -1.181 0.699 -2.335) 2.709 2.114 ( -2.238 -0.945 0.426) 2.466 2.114 ( -2.238 0.945 0.426) 2.466 2.131 ( 0.931 -0.397 2.361) 2.569 2.131 ( 0.931 0.397 2.361) 2.569 2.210 ( 0.569 -1.036 -0.507) 1.286 2.210 ( 0.569 1.036 -0.507) 1.286 2.257 ( -0.268 -0.463 1.058) 1.185 2.257 ( -0.268 0.463 1.058) 1.185 2.295 ( -0.150 -2.471 0.397) 2.508 2.295 ( -0.150 2.471 0.397) 2.508 2.389 ( 1.438 -0.241 -0.636) 1.590 2.389 ( 1.438 0.241 -0.636) 1.590 2.437 ( 1.407 -0.765 -0.878) 1.826 2.437 ( 1.407 0.765 -0.878) 1.826 2.495 ( 2.302 -0.819 -0.535) 2.501 2.495 ( 2.302 0.819 -0.535) 2.501 2.601 ( -0.002 -1.127 -0.159) 1.138 2.601 ( -0.002 1.127 -0.159) 1.138 2.613 ( -1.035 -1.789 -1.191) 2.385 2.613 ( -1.035 1.789 -1.191) 2.385 2.666 ( 0.102 -1.674 1.140) 2.028 2.666 ( 0.102 1.674 1.140) 2.028 2.683 ( -2.775 -1.599 -0.855) 3.315 2.683 ( -2.775 1.599 -0.855) 3.315 2.770 ( -0.640 -2.268 -0.318) 2.378 2.770 ( -0.640 2.268 -0.318) 2.378 2.805 ( 2.057 -1.706 2.601) 3.730 2.805 ( 2.057 1.706 2.601) 3.730 2.867 ( 0.197 -0.499 0.884) 1.034 2.867 ( 0.197 0.499 0.884) 1.034 2.928 ( 1.507 -0.565 -1.453) 2.168 2.928 ( 1.507 0.565 -1.453) 2.168 2.951 ( -0.669 -2.799 0.722) 2.967 2.951 ( -0.669 2.799 0.722) 2.967 3.019 ( 1.334 -1.268 0.334) 1.870 3.019 ( 1.334 1.268 0.334) 1.870 3.062 ( 0.810 -1.130 -2.054) 2.480 3.062 ( 0.810 1.130 -2.054) 2.480 3.109 ( -1.199 -1.712 -0.437) 2.135 3.109 ( -1.199 1.712 -0.437) 2.135 3.164 ( -1.564 -0.685 2.076) 2.688 3.164 ( -1.564 0.685 2.076) 2.688 3.207 ( -0.350 -0.682 0.413) 0.870 3.207 ( -0.350 0.682 0.413) 0.870 3.274 ( 0.277 -0.650 -1.994) 2.115 3.274 ( 0.277 0.650 -1.994) 2.115 3.299 ( -0.654 -0.394 0.401) 0.863 3.299 ( -0.654 0.394 0.401) 0.863 3.333 ( -0.874 -0.622 0.426) 1.154 3.333 ( -0.874 0.622 0.426) 1.154 3.352 ( -1.248 -0.716 1.194) 1.869 3.352 ( -1.248 0.716 1.194) 1.869 3.403 ( 0.351 -0.785 1.513) 1.740 3.403 ( 0.351 0.785 1.513) 1.740 3.475 ( -0.910 -0.765 -0.557) 1.313 3.475 ( -0.910 0.765 -0.557) 1.313 3.584 ( 0.104 -0.637 0.390) 0.754 3.584 ( 0.104 0.637 0.390) 0.754 3.618 ( 1.383 -0.674 -0.064) 1.540 3.618 ( 1.383 0.674 -0.064) 1.540 3.645 ( -0.751 -0.865 -0.205) 1.163 3.645 ( -0.751 0.865 -0.205) 1.163 3.714 ( 0.737 -1.095 1.869) 2.288 3.714 ( 0.737 1.095 1.869) 2.288 3.754 ( -2.188 -0.755 4.869) 5.391 3.754 ( -2.188 0.755 4.869) 5.391 3.886 ( -0.573 -0.357 -5.401) 5.443 3.886 ( -0.573 0.357 -5.401) 5.443 3.939 ( -0.670 -0.428 2.759) 2.871 3.939 ( -0.670 0.428 2.759) 2.871 3.984 ( -0.417 -0.599 -2.357) 2.468 3.984 ( -0.417 0.599 -2.357) 2.468 4.239 ( 0.371 -0.177 0.157) 0.440 4.239 ( 0.371 0.177 0.157) 0.440 4.245 ( 0.313 -0.177 -0.244) 0.434 4.245 ( 0.313 0.177 -0.244) 0.434 4.385 ( -0.409 -0.290 0.197) 0.539 4.385 ( -0.409 0.290 0.197) 0.539 4.407 ( -0.510 -0.116 0.186) 0.555 4.407 ( -0.510 0.116 0.186) 0.555 4.625 ( 0.173 -0.079 -0.540) 0.573 4.625 ( 0.173 0.079 -0.540) 0.573 4.635 ( 0.215 -0.054 0.738) 0.771 4.635 ( 0.215 0.054 0.738) 0.771 4.902 ( 0.056 -0.155 0.047) 0.172 4.902 ( 0.056 0.155 0.047) 0.172 4.921 ( 0.060 -0.098 -0.285) 0.307 4.921 ( 0.060 0.098 -0.285) 0.307 5.078 ( -0.053 -0.113 0.662) 0.673 5.078 ( -0.053 0.113 0.662) 0.673 5.094 ( -0.092 -0.519 -0.482) 0.714 5.094 ( -0.092 0.519 -0.482) 0.714 5.220 ( -0.533 -0.297 0.296) 0.678 5.220 ( -0.533 0.297 0.296) 0.678 5.230 ( -0.406 -0.224 -0.638) 0.789 5.230 ( -0.406 0.224 -0.638) 0.789 5.390 ( -1.000 -0.105 0.338) 1.061 5.390 ( -1.000 0.105 0.338) 1.061 5.415 ( -0.865 -0.271 -0.240) 0.937 5.415 ( -0.865 0.271 -0.240) 0.937 5.538 ( -0.246 -0.300 0.982) 1.056 5.538 ( -0.246 0.300 0.982) 1.056 5.569 ( 0.120 -0.303 -0.759) 0.826 5.569 ( 0.120 0.303 -0.759) 0.826 6.035 ( 1.239 -0.307 0.361) 1.326 6.035 ( 1.239 0.307 0.361) 1.326 6.046 ( 1.540 -0.037 0.987) 1.829 6.046 ( 1.540 0.037 0.987) 1.829 6.219 ( -0.558 -0.667 1.616) 1.836 6.219 ( -0.558 0.667 1.616) 1.836 6.260 ( -0.740 -0.693 -1.687) 1.969 6.260 ( -0.740 0.693 -1.687) 1.969 6.478 ( -0.533 -0.247 -0.416) 0.720 6.478 ( -0.533 0.247 -0.416) 0.720 6.488 ( -0.792 -0.127 -0.218) 0.831 6.488 ( -0.792 0.127 -0.218) 0.831 7.026 ( 0.232 -0.568 -0.259) 0.665 7.026 ( 0.232 0.568 -0.259) 0.665 7.062 ( -0.865 -0.244 1.215) 1.511 7.062 ( -0.865 0.244 1.215) 1.511 7.230 ( -0.547 -0.471 0.643) 0.967 7.230 ( -0.547 0.471 0.643) 0.967 7.261 ( 0.184 -0.275 -0.690) 0.765 7.261 ( 0.184 0.275 -0.690) 0.765 7.575 ( -0.774 -0.091 0.868) 1.167 7.575 ( -0.774 0.091 0.868) 1.167 7.605 ( 0.211 -0.483 -0.698) 0.875 7.605 ( 0.211 0.483 -0.698) 0.875 8.528 ( 0.016 -0.273 0.282) 0.393 8.528 ( 0.016 0.273 0.282) 0.393 8.561 ( 0.265 -0.335 -0.621) 0.753 8.561 ( 0.265 0.335 -0.621) 0.753 8.784 ( -0.567 -0.290 0.231) 0.678 8.784 ( -0.567 0.290 0.231) 0.678 8.809 ( 0.446 -0.214 0.074) 0.500 8.809 ( 0.446 0.214 0.074) 0.500 9.093 ( 1.194 -1.149 -0.178) 1.667 9.093 ( 1.194 1.149 -0.178) 1.667 9.120 ( 0.464 -2.139 -0.018) 2.189 9.120 ( 0.464 2.139 -0.018) 2.189 9.725 ( -0.477 -0.637 0.147) 0.809 9.725 ( -0.477 0.637 0.147) 0.809 9.798 ( -1.304 -0.357 -0.277) 1.380 9.798 ( -1.304 0.357 -0.277) 1.380 ======================= Grid point 51 (27/30) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 4.338 -3.850 6.049) 8.381 0.676 ( 4.338 3.850 6.049) 8.381 0.820 ( 0.390 -0.693 -4.164) 4.240 0.820 ( 0.390 0.693 -4.164) 4.240 0.879 ( 1.893 -2.585 0.385) 3.227 0.879 ( 1.893 2.585 0.385) 3.227 0.992 ( 5.378 -2.279 -4.708) 7.503 0.992 ( 5.378 2.279 -4.708) 7.503 1.012 ( 0.941 -2.734 0.762) 2.990 1.012 ( 0.941 2.734 0.762) 2.990 1.047 ( -1.364 -2.379 2.892) 3.985 1.047 ( -1.364 2.379 2.892) 3.985 1.143 ( 2.386 -0.852 1.098) 2.761 1.143 ( 2.386 0.852 1.098) 2.761 1.185 ( 1.097 -2.266 -0.290) 2.534 1.185 ( 1.097 2.266 -0.290) 2.534 1.247 ( 2.688 -1.003 -0.351) 2.890 1.247 ( 2.688 1.003 -0.351) 2.890 1.315 ( 0.741 -1.153 0.183) 1.383 1.315 ( 0.741 1.153 0.183) 1.383 1.378 ( 1.075 -0.328 -0.336) 1.173 1.378 ( 1.075 0.328 -0.336) 1.173 1.443 ( -1.982 -1.195 -0.815) 2.454 1.443 ( -1.982 1.195 -0.815) 2.454 1.454 ( 1.326 -1.066 -1.186) 2.074 1.454 ( 1.326 1.066 -1.186) 2.074 1.513 ( 3.670 -0.617 -0.442) 3.748 1.513 ( 3.670 0.617 -0.442) 3.748 1.559 ( -0.219 -0.781 0.025) 0.811 1.559 ( -0.219 0.781 0.025) 0.811 1.612 ( 0.897 -0.692 -0.405) 1.203 1.612 ( 0.897 0.692 -0.405) 1.203 1.683 ( 2.123 -1.072 -0.177) 2.384 1.683 ( 2.123 1.072 -0.177) 2.384 1.734 ( 1.046 -1.236 0.137) 1.625 1.734 ( 1.046 1.236 0.137) 1.625 1.783 ( -1.859 -1.049 1.363) 2.533 1.783 ( -1.859 1.049 1.363) 2.533 1.863 ( -0.406 -1.502 3.768) 4.077 1.863 ( -0.406 1.502 3.768) 4.077 1.902 ( 0.043 -1.002 1.648) 1.929 1.902 ( 0.043 1.002 1.648) 1.929 1.927 ( 0.317 -0.715 0.401) 0.878 1.927 ( 0.317 0.715 0.401) 0.878 2.000 ( 2.452 -0.492 -4.505) 5.153 2.000 ( 2.452 0.492 -4.505) 5.153 2.034 ( 0.727 -1.216 -0.160) 1.426 2.034 ( 0.727 1.216 -0.160) 1.426 2.065 ( -0.721 -0.488 -1.105) 1.406 2.065 ( -0.721 0.488 -1.105) 1.406 2.149 ( -0.656 -0.332 -0.043) 0.737 2.149 ( -0.656 0.332 -0.043) 0.737 2.196 ( -0.997 -0.602 -1.443) 1.854 2.196 ( -0.997 0.602 -1.443) 1.854 2.268 ( 0.784 -0.627 -0.226) 1.029 2.268 ( 0.784 0.627 -0.226) 1.029 2.289 ( -0.447 -1.953 1.292) 2.384 2.289 ( -0.447 1.953 1.292) 2.384 2.405 ( -0.978 -0.289 -0.345) 1.077 2.405 ( -0.978 0.289 -0.345) 1.077 2.441 ( 0.359 -0.623 -1.641) 1.792 2.441 ( 0.359 0.623 -1.641) 1.792 2.517 ( -0.624 -1.584 0.299) 1.728 2.517 ( -0.624 1.584 0.299) 1.728 2.552 ( -2.045 -2.432 -2.455) 4.015 2.552 ( -2.045 2.432 -2.455) 4.015 2.609 ( -0.460 -2.996 -1.783) 3.516 2.609 ( -0.460 2.996 -1.783) 3.516 2.647 ( 0.508 -1.161 1.399) 1.887 2.647 ( 0.508 1.161 1.399) 1.887 2.700 ( 1.941 -1.488 1.971) 3.141 2.700 ( 1.941 1.488 1.971) 3.141 2.768 ( -0.724 -0.884 -0.643) 1.311 2.768 ( -0.724 0.884 -0.643) 1.311 2.839 ( 0.593 -0.682 1.927) 2.129 2.839 ( 0.593 0.682 1.927) 2.129 2.889 ( 1.659 -0.931 -0.732) 2.039 2.889 ( 1.659 0.931 -0.732) 2.039 2.922 ( -0.766 -0.172 -1.408) 1.612 2.922 ( -0.766 0.172 -1.408) 1.612 2.966 ( 0.724 -1.969 1.574) 2.623 2.966 ( 0.724 1.969 1.574) 2.623 3.046 ( 0.670 -1.538 -1.066) 1.988 3.046 ( 0.670 1.538 -1.066) 1.988 3.081 ( 0.946 -0.579 0.124) 1.116 3.081 ( 0.946 0.579 0.124) 1.116 3.104 ( 1.660 -2.414 1.317) 3.212 3.104 ( 1.660 2.414 1.317) 3.212 3.140 ( -0.735 -0.967 -0.238) 1.238 3.140 ( -0.735 0.967 -0.238) 1.238 3.209 ( 0.608 -1.328 0.813) 1.671 3.209 ( 0.608 1.328 0.813) 1.671 3.265 ( -0.752 -0.319 -0.646) 1.041 3.265 ( -0.752 0.319 -0.646) 1.041 3.288 ( -0.476 -0.208 0.618) 0.807 3.288 ( -0.476 0.208 0.618) 0.807 3.310 ( -1.090 -0.449 -0.691) 1.367 3.310 ( -1.090 0.449 -0.691) 1.367 3.345 ( 0.246 -1.391 0.587) 1.530 3.345 ( 0.246 1.391 0.587) 1.530 3.407 ( 0.000 -0.925 0.173) 0.941 3.407 ( 0.000 0.925 0.173) 0.941 3.460 ( -0.466 -0.579 0.829) 1.114 3.460 ( -0.466 0.579 0.829) 1.114 3.563 ( -1.998 -0.504 0.615) 2.150 3.563 ( -1.998 0.504 0.615) 2.150 3.609 ( -1.058 -0.324 0.842) 1.391 3.609 ( -1.058 0.324 0.842) 1.391 3.668 ( 1.168 -0.549 0.563) 1.408 3.668 ( 1.168 0.549 0.563) 1.408 3.715 ( -1.743 -0.559 5.015) 5.338 3.715 ( -1.743 0.559 5.015) 5.338 3.731 ( 0.208 -0.728 -0.828) 1.122 3.731 ( 0.208 0.728 -0.828) 1.122 3.851 ( -1.168 -0.257 -4.941) 5.084 3.851 ( -1.168 0.257 -4.941) 5.084 3.929 ( -0.808 -0.504 2.509) 2.684 3.929 ( -0.808 0.504 2.509) 2.684 3.971 ( -0.028 -0.185 -2.733) 2.739 3.971 ( -0.028 0.185 -2.733) 2.739 4.246 ( 0.124 -0.225 0.176) 0.311 4.246 ( 0.124 0.225 0.176) 0.311 4.249 ( 0.078 -0.168 -0.183) 0.260 4.249 ( 0.078 0.168 -0.183) 0.260 4.377 ( -0.296 -0.137 0.206) 0.386 4.377 ( -0.296 0.137 0.206) 0.386 4.395 ( -0.543 -0.025 0.091) 0.551 4.395 ( -0.543 0.025 0.091) 0.551 4.631 ( 0.340 -0.035 -0.322) 0.469 4.631 ( 0.340 0.035 -0.322) 0.469 4.638 ( -0.061 -0.118 0.423) 0.443 4.638 ( -0.061 0.118 0.423) 0.443 4.902 ( -0.106 -0.249 0.321) 0.420 4.902 ( -0.106 0.249 0.321) 0.420 4.922 ( 0.149 -0.216 -0.428) 0.502 4.922 ( 0.149 0.216 -0.428) 0.502 5.079 ( -0.054 -0.234 0.536) 0.587 5.079 ( -0.054 0.234 0.536) 0.587 5.090 ( -0.138 -0.483 -0.470) 0.688 5.090 ( -0.138 0.483 -0.470) 0.688 5.208 ( -0.658 -0.477 0.436) 0.922 5.208 ( -0.658 0.477 0.436) 0.922 5.218 ( -0.437 -0.398 -0.764) 0.966 5.218 ( -0.437 0.398 -0.764) 0.966 5.369 ( -0.991 -0.040 0.920) 1.353 5.369 ( -0.991 0.040 0.920) 1.353 5.395 ( -0.713 -0.320 -0.783) 1.106 5.395 ( -0.713 0.320 -0.783) 1.106 5.537 ( -0.120 -0.416 0.940) 1.035 5.537 ( -0.120 0.416 0.940) 1.035 5.565 ( -0.204 -0.266 -0.714) 0.789 5.565 ( -0.204 0.266 -0.714) 0.789 6.067 ( 1.319 -0.178 0.477) 1.414 6.067 ( 1.319 0.178 0.477) 1.414 6.083 ( 1.303 -0.165 0.812) 1.544 6.083 ( 1.303 0.165 0.812) 1.544 6.212 ( -0.341 -0.145 1.213) 1.268 6.212 ( -0.341 0.145 1.213) 1.268 6.242 ( -0.271 -0.124 -1.911) 1.934 6.242 ( -0.271 0.124 -1.911) 1.934 6.464 ( -0.509 -0.206 -0.448) 0.709 6.464 ( -0.509 0.206 -0.448) 0.709 6.469 ( -0.803 -0.119 -0.170) 0.830 6.469 ( -0.803 0.119 -0.170) 0.830 7.024 ( -0.477 -0.663 1.371) 1.596 7.024 ( -0.477 0.663 1.371) 1.596 7.054 ( 0.014 -0.402 -0.551) 0.682 7.054 ( 0.014 0.402 -0.551) 0.682 7.222 ( -0.374 -0.334 0.630) 0.805 7.222 ( -0.374 0.334 0.630) 0.805 7.264 ( 0.278 -0.756 -0.956) 1.250 7.264 ( 0.278 0.756 -0.956) 1.250 7.561 ( -0.670 -0.145 1.128) 1.320 7.561 ( -0.670 0.145 1.128) 1.320 7.606 ( 0.022 -0.590 -0.925) 1.097 7.606 ( 0.022 0.590 -0.925) 1.097 8.531 ( 0.062 -0.290 0.911) 0.958 8.531 ( 0.062 0.290 0.911) 0.958 8.567 ( 0.358 -0.333 -1.199) 1.295 8.567 ( 0.358 0.333 -1.199) 1.295 8.766 ( -0.860 -0.601 0.893) 1.378 8.766 ( -0.860 0.601 0.893) 1.378 8.808 ( -0.502 -0.389 -0.519) 0.820 8.808 ( -0.502 0.389 -0.519) 0.820 9.120 ( 1.076 -1.395 -0.267) 1.782 9.120 ( 1.076 1.395 -0.267) 1.782 9.138 ( 1.030 -2.375 0.098) 2.591 9.138 ( 1.030 2.375 0.098) 2.591 9.720 ( 0.031 -1.633 0.193) 1.644 9.720 ( 0.031 1.633 0.193) 1.644 9.765 ( -1.489 -1.310 -0.252) 1.999 9.765 ( -1.489 1.310 -0.252) 1.999 ======================= Grid point 53 (28/30) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -0.120 -3.470 3.749) 5.110 0.746 ( -0.120 3.470 3.749) 5.110 0.793 ( -0.596 -2.868 0.355) 2.950 0.793 ( -0.596 2.868 0.355) 2.950 0.905 ( -0.492 -1.387 1.297) 1.962 0.905 ( -0.492 1.387 1.297) 1.962 0.958 ( -2.112 -5.479 1.965) 6.193 0.958 ( -2.112 5.479 1.965) 6.193 1.026 ( -1.727 -0.775 1.006) 2.143 1.026 ( -1.727 0.775 1.006) 2.143 1.070 ( 2.092 -2.523 -3.032) 4.465 1.070 ( 2.092 2.523 -3.032) 4.465 1.179 ( 0.781 -1.866 -1.838) 2.733 1.179 ( 0.781 1.866 -1.838) 2.733 1.220 ( 1.764 -1.013 -1.279) 2.403 1.220 ( 1.764 1.013 -1.279) 2.403 1.286 ( -2.176 -1.712 1.085) 2.974 1.286 ( -2.176 1.712 1.085) 2.974 1.339 ( 2.383 -1.494 -1.448) 3.163 1.339 ( 2.383 1.494 -1.448) 3.163 1.380 ( -0.599 -1.575 -1.197) 2.067 1.380 ( -0.599 1.575 -1.197) 2.067 1.404 ( 0.530 -1.277 -1.933) 2.377 1.404 ( 0.530 1.277 -1.933) 2.377 1.482 ( -0.787 -0.899 0.726) 1.398 1.482 ( -0.787 0.899 0.726) 1.398 1.530 ( 1.102 -1.373 0.462) 1.820 1.530 ( 1.102 1.373 0.462) 1.820 1.579 ( 0.337 -0.128 -2.632) 2.656 1.579 ( 0.337 0.128 -2.632) 2.656 1.627 ( -0.378 -0.497 -0.338) 0.710 1.627 ( -0.378 0.497 -0.338) 0.710 1.695 ( -0.073 -0.464 0.572) 0.740 1.695 ( -0.073 0.464 0.572) 0.740 1.734 ( -0.508 -1.502 0.179) 1.595 1.734 ( -0.508 1.502 0.179) 1.595 1.806 ( 0.519 -0.784 0.634) 1.134 1.806 ( 0.519 0.784 0.634) 1.134 1.856 ( 0.716 -2.154 2.644) 3.485 1.856 ( 0.716 2.154 2.644) 3.485 1.915 ( -0.474 -0.114 0.478) 0.682 1.915 ( -0.474 0.114 0.478) 0.682 1.929 ( 0.869 -0.634 1.199) 1.611 1.929 ( 0.869 0.634 1.199) 1.611 2.015 ( -0.782 -0.736 1.635) 1.956 2.015 ( -0.782 0.736 1.635) 1.956 2.029 ( -0.262 -0.494 1.078) 1.214 2.029 ( -0.262 0.494 1.078) 1.214 2.087 ( 0.822 -1.494 -0.541) 1.789 2.087 ( 0.822 1.494 -0.541) 1.789 2.116 ( -2.529 -1.338 -3.845) 4.793 2.116 ( -2.529 1.338 -3.845) 4.793 2.203 ( 0.340 -0.718 1.898) 2.058 2.203 ( 0.340 0.718 1.898) 2.058 2.240 ( -1.797 -1.119 0.878) 2.292 2.240 ( -1.797 1.119 0.878) 2.292 2.291 ( 1.681 -1.660 -3.336) 4.088 2.291 ( 1.681 1.660 -3.336) 4.088 2.377 ( 0.178 -0.671 1.578) 1.724 2.377 ( 0.178 0.671 1.578) 1.724 2.465 ( 0.950 -0.815 -1.615) 2.044 2.465 ( 0.950 0.815 -1.615) 2.044 2.510 ( 0.673 -2.728 0.004) 2.810 2.510 ( 0.673 2.728 0.004) 2.810 2.527 ( -0.040 -0.674 -3.408) 3.474 2.527 ( -0.040 0.674 -3.408) 3.474 2.589 ( -0.392 -2.610 -2.311) 3.508 2.589 ( -0.392 2.610 -2.311) 3.508 2.671 ( 0.681 -0.549 1.118) 1.419 2.671 ( 0.681 0.549 1.118) 1.419 2.725 ( -0.260 -0.690 0.452) 0.864 2.725 ( -0.260 0.690 0.452) 0.864 2.760 ( 0.775 -1.271 0.641) 1.621 2.760 ( 0.775 1.271 0.641) 1.621 2.843 ( -0.629 -0.239 1.120) 1.307 2.843 ( -0.629 0.239 1.120) 1.307 2.885 ( -1.259 -0.212 -1.188) 1.743 2.885 ( -1.259 0.212 -1.188) 1.743 2.919 ( 0.115 -0.215 0.047) 0.249 2.919 ( 0.115 0.215 0.047) 0.249 2.974 ( -0.453 -1.609 1.649) 2.348 2.974 ( -0.453 1.609 1.649) 2.348 3.048 ( -0.104 -1.216 -1.553) 1.975 3.048 ( -0.104 1.216 -1.553) 1.975 3.097 ( 0.217 -1.163 0.170) 1.196 3.097 ( 0.217 1.163 0.170) 1.196 3.133 ( 0.776 -1.930 0.531) 2.147 3.133 ( 0.776 1.930 0.531) 2.147 3.163 ( 1.601 -1.596 0.209) 2.270 3.163 ( 1.601 1.596 0.209) 2.270 3.217 ( -0.340 -0.768 0.475) 0.966 3.217 ( -0.340 0.768 0.475) 0.966 3.246 ( -0.608 -0.557 -0.214) 0.852 3.246 ( -0.608 0.557 -0.214) 0.852 3.279 ( -0.210 -1.098 -0.577) 1.258 3.279 ( -0.210 1.098 -0.577) 1.258 3.301 ( 0.432 -0.280 1.446) 1.535 3.301 ( 0.432 0.280 1.446) 1.535 3.352 ( -0.065 -0.426 -0.857) 0.959 3.352 ( -0.065 0.426 -0.857) 0.959 3.412 ( -0.078 -0.930 1.330) 1.624 3.412 ( -0.078 0.930 1.330) 1.624 3.447 ( -0.936 -0.915 0.455) 1.386 3.447 ( -0.936 0.915 0.455) 1.386 3.536 ( -0.033 -0.405 1.424) 1.481 3.536 ( -0.033 0.405 1.424) 1.481 3.591 ( -0.430 -0.412 0.993) 1.158 3.591 ( -0.430 0.412 0.993) 1.158 3.679 ( -0.213 -0.494 1.601) 1.689 3.679 ( -0.213 0.494 1.601) 1.689 3.701 ( -0.341 -0.239 1.954) 1.998 3.701 ( -0.341 0.239 1.954) 1.998 3.738 ( 0.505 -0.457 0.162) 0.700 3.738 ( 0.505 0.457 0.162) 0.700 3.828 ( 0.423 -0.059 -4.739) 4.758 3.828 ( 0.423 0.059 -4.739) 4.758 3.919 ( -0.683 -0.509 2.255) 2.411 3.919 ( -0.683 0.509 2.255) 2.411 3.971 ( 0.668 -0.098 -2.622) 2.708 3.971 ( 0.668 0.098 -2.622) 2.708 4.245 ( -0.072 -0.165 0.199) 0.269 4.245 ( -0.072 0.165 0.199) 0.269 4.250 ( 0.073 -0.172 -0.187) 0.264 4.250 ( 0.073 0.172 -0.187) 0.264 4.375 ( 0.031 -0.097 0.185) 0.211 4.375 ( 0.031 0.097 0.185) 0.211 4.389 ( -0.016 -0.073 0.022) 0.078 4.389 ( -0.016 0.073 0.022) 0.078 4.626 ( -0.614 -0.216 0.834) 1.058 4.626 ( -0.614 0.216 0.834) 1.058 4.646 ( 0.722 -0.189 -0.884) 1.157 4.646 ( 0.722 0.189 -0.884) 1.157 4.900 ( -0.080 -0.205 0.426) 0.479 4.900 ( -0.080 0.205 0.426) 0.479 4.924 ( 0.088 -0.388 -0.503) 0.641 4.924 ( 0.088 0.388 -0.503) 0.641 5.078 ( -0.123 -0.325 0.494) 0.603 5.078 ( -0.123 0.325 0.494) 0.603 5.088 ( 0.078 -0.339 -0.407) 0.536 5.088 ( 0.078 0.339 -0.407) 0.536 5.199 ( -0.156 -0.432 0.443) 0.639 5.199 ( -0.156 0.432 0.443) 0.639 5.212 ( 0.175 -0.505 -0.747) 0.918 5.212 ( 0.175 0.505 -0.747) 0.918 5.359 ( -0.052 -0.221 1.210) 1.231 5.359 ( -0.052 0.221 1.210) 1.231 5.385 ( 0.048 -0.235 -1.081) 1.107 5.385 ( 0.048 0.235 -1.081) 1.107 5.539 ( 0.057 -0.424 0.971) 1.061 5.539 ( 0.057 0.424 0.971) 1.061 5.560 ( -0.055 -0.187 -0.790) 0.814 5.560 ( -0.055 0.187 -0.790) 0.814 6.086 ( 0.207 -0.114 0.761) 0.796 6.086 ( 0.207 0.114 0.761) 0.796 6.095 ( -0.310 -0.122 0.410) 0.529 6.095 ( -0.310 0.122 0.410) 0.529 6.209 ( -0.324 -0.234 0.897) 0.982 6.209 ( -0.324 0.234 0.897) 0.982 6.239 ( 0.267 -0.228 -1.585) 1.623 6.239 ( 0.267 0.228 -1.585) 1.623 6.457 ( -0.131 -0.077 -0.206) 0.256 6.457 ( -0.131 0.077 -0.206) 0.256 6.459 ( 0.212 -0.084 -0.389) 0.451 6.459 ( 0.212 0.084 -0.389) 0.451 7.019 ( -0.309 -0.197 1.909) 1.944 7.019 ( -0.309 0.197 1.909) 1.944 7.055 ( 0.324 -0.430 -1.283) 1.391 7.055 ( 0.324 0.430 -1.283) 1.391 7.218 ( -0.077 -0.301 0.648) 0.718 7.218 ( -0.077 0.301 0.648) 0.718 7.266 ( 0.097 -0.909 -1.021) 1.370 7.266 ( 0.097 0.909 -1.021) 1.370 7.557 ( 0.057 -0.278 1.250) 1.282 7.557 ( 0.057 0.278 1.250) 1.282 7.602 ( -0.076 -0.470 -1.012) 1.118 7.602 ( -0.076 0.470 -1.012) 1.118 8.534 ( -0.055 -0.242 1.142) 1.169 8.534 ( -0.055 0.242 1.142) 1.169 8.567 ( 0.029 -0.275 -1.447) 1.473 8.567 ( 0.029 0.275 -1.447) 1.473 8.763 ( 0.297 -0.763 1.421) 1.640 8.763 ( 0.297 0.763 1.421) 1.640 8.794 ( -0.309 -0.380 -1.029) 1.140 8.794 ( -0.309 0.380 -1.029) 1.140 9.134 ( 0.210 -1.013 -0.271) 1.069 9.134 ( 0.210 1.013 -0.271) 1.069 9.151 ( -0.009 -1.106 0.010) 1.106 9.151 ( -0.009 1.106 0.010) 1.106 9.723 ( -0.071 -1.274 0.231) 1.296 9.723 ( -0.071 1.274 0.231) 1.296 9.745 ( 0.034 -1.086 -0.255) 1.116 9.745 ( 0.034 1.086 -0.255) 1.116 ======================= Grid point 55 (29/30) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -3.617 -5.575 3.483) 7.503 0.707 ( -3.617 5.575 3.483) 7.503 0.774 ( -3.174 -7.922 5.359) 10.077 0.774 ( -3.174 7.922 5.359) 10.077 0.840 ( -4.146 -0.138 -2.672) 4.935 0.840 ( -4.146 0.138 -2.672) 4.935 0.922 ( -4.470 -0.843 0.981) 4.653 0.922 ( -4.470 0.843 0.981) 4.653 1.007 ( 1.050 -0.650 -2.414) 2.711 1.007 ( 1.050 0.650 -2.414) 2.711 1.082 ( 0.895 -1.826 -0.328) 2.060 1.082 ( 0.895 1.826 -0.328) 2.060 1.187 ( -0.589 -2.416 -0.324) 2.508 1.187 ( -0.589 2.416 -0.324) 2.508 1.234 ( -1.518 -1.163 -0.797) 2.072 1.234 ( -1.518 1.163 -0.797) 2.072 1.259 ( 1.353 -1.130 -1.777) 2.503 1.259 ( 1.353 1.130 -1.777) 2.503 1.325 ( -1.630 -0.406 0.083) 1.682 1.325 ( -1.630 0.406 0.083) 1.682 1.366 ( -2.855 -1.845 0.939) 3.527 1.366 ( -2.855 1.845 0.939) 3.527 1.422 ( 1.574 -0.447 -0.266) 1.658 1.422 ( 1.574 0.447 -0.266) 1.658 1.468 ( -0.011 -0.576 -1.643) 1.741 1.468 ( -0.011 0.576 -1.643) 1.741 1.521 ( -3.142 -0.729 -2.563) 4.120 1.521 ( -3.142 0.730 -2.563) 4.120 1.542 ( -2.602 -0.891 0.703) 2.838 1.542 ( -2.602 0.891 0.703) 2.838 1.611 ( -0.364 -0.686 -0.541) 0.947 1.611 ( -0.364 0.686 -0.541) 0.947 1.686 ( -0.888 -0.766 1.627) 2.006 1.686 ( -0.888 0.766 1.627) 2.006 1.744 ( 0.206 -1.963 -0.622) 2.070 1.744 ( 0.206 1.963 -0.622) 2.070 1.767 ( -2.949 -0.370 0.588) 3.030 1.767 ( -2.949 0.370 0.588) 3.030 1.845 ( -1.350 -0.927 4.567) 4.852 1.845 ( -1.350 0.927 4.567) 4.852 1.917 ( -1.146 -0.800 -0.485) 1.480 1.917 ( -1.146 0.800 -0.485) 1.480 1.940 ( -0.420 -0.934 0.328) 1.075 1.940 ( -0.420 0.934 0.328) 1.075 1.998 ( 0.072 -0.823 0.067) 0.829 1.998 ( 0.072 0.823 0.067) 0.829 2.021 ( -0.330 -1.449 -4.379) 4.625 2.021 ( -0.330 1.449 -4.379) 4.625 2.063 ( 0.894 -0.886 2.360) 2.675 2.063 ( 0.894 0.886 2.360) 2.675 2.119 ( 3.069 -1.465 -0.115) 3.403 2.119 ( 3.069 1.465 -0.115) 3.403 2.194 ( -1.510 -0.937 -0.142) 1.783 2.194 ( -1.510 0.937 -0.142) 1.783 2.251 ( 1.172 -0.610 1.282) 1.841 2.251 ( 1.172 0.610 1.282) 1.841 2.334 ( 1.823 -0.297 -3.293) 3.775 2.334 ( 1.823 0.297 -3.293) 3.775 2.399 ( 0.315 -0.713 1.032) 1.293 2.399 ( 0.315 0.713 1.032) 1.293 2.447 ( -0.691 -0.592 -2.468) 2.630 2.447 ( -0.691 0.592 -2.468) 2.630 2.522 ( 0.077 -0.422 0.223) 0.484 2.522 ( 0.077 0.422 0.223) 0.484 2.560 ( 1.981 -2.347 -3.042) 4.323 2.560 ( 1.981 2.347 -3.042) 4.323 2.582 ( 0.809 -1.198 0.365) 1.491 2.582 ( 0.809 1.198 0.365) 1.491 2.681 ( 0.620 -0.694 -0.521) 1.066 2.681 ( 0.620 0.694 -0.521) 1.066 2.728 ( 0.013 -1.453 0.629) 1.584 2.728 ( 0.013 1.453 0.629) 1.584 2.757 ( -1.100 -0.655 0.150) 1.290 2.757 ( -1.100 0.655 0.150) 1.290 2.826 ( -1.069 -1.583 0.852) 2.091 2.826 ( -1.069 1.583 0.852) 2.091 2.873 ( 0.178 -1.047 1.043) 1.489 2.873 ( 0.178 1.047 1.043) 1.489 2.898 ( -1.686 -0.630 0.481) 1.863 2.898 ( -1.686 0.630 0.481) 1.863 2.961 ( -1.104 -1.708 1.124) 2.323 2.961 ( -1.104 1.708 1.124) 2.323 3.033 ( -0.896 -1.357 -0.326) 1.658 3.033 ( -0.896 1.357 -0.326) 1.658 3.085 ( -1.157 -1.192 -1.664) 2.351 3.085 ( -1.157 1.192 -1.664) 2.351 3.140 ( -1.130 -0.849 0.631) 1.548 3.140 ( -1.130 0.849 0.631) 1.548 3.163 ( 0.497 -0.726 -0.181) 0.898 3.163 ( 0.497 0.726 -0.181) 0.898 3.224 ( 0.502 -0.484 -0.706) 0.992 3.224 ( 0.502 0.484 -0.706) 0.992 3.244 ( 0.264 -0.570 0.773) 0.996 3.244 ( 0.264 0.570 0.773) 0.996 3.293 ( 1.203 -1.221 -0.818) 1.899 3.293 ( 1.203 1.221 -0.818) 1.899 3.316 ( 0.435 -0.922 1.446) 1.769 3.316 ( 0.435 0.922 1.446) 1.769 3.340 ( 0.172 -0.311 -1.962) 1.994 3.340 ( 0.172 0.311 -1.962) 1.994 3.410 ( -0.178 -0.298 2.241) 2.268 3.410 ( -0.178 0.298 2.241) 2.268 3.438 ( 0.026 -0.694 0.696) 0.984 3.438 ( 0.026 0.694 0.696) 0.984 3.562 ( 1.539 -0.710 1.541) 2.291 3.562 ( 1.539 0.710 1.541) 2.291 3.599 ( 0.199 -0.314 1.637) 1.678 3.599 ( 0.199 0.314 1.637) 1.678 3.669 ( -0.846 -0.681 0.027) 1.087 3.669 ( -0.846 0.681 0.027) 1.087 3.709 ( 0.551 -1.040 1.448) 1.866 3.709 ( 0.551 1.040 1.448) 1.866 3.752 ( 0.379 -0.350 2.309) 2.366 3.752 ( 0.379 0.350 2.309) 2.366 3.847 ( 2.424 -0.048 -5.393) 5.912 3.847 ( 2.424 0.048 -5.393) 5.912 3.916 ( -0.023 -0.402 2.243) 2.279 3.916 ( -0.023 0.402 2.243) 2.279 3.981 ( 0.778 -0.178 -2.300) 2.434 3.981 ( 0.778 0.178 -2.300) 2.434 4.244 ( -0.125 -0.220 0.124) 0.282 4.244 ( -0.125 0.220 0.124) 0.282 4.250 ( -0.074 -0.185 -0.132) 0.239 4.250 ( -0.074 0.185 -0.132) 0.239 4.379 ( 0.281 -0.313 0.109) 0.434 4.379 ( 0.281 0.313 0.109) 0.434 4.395 ( 0.553 -0.294 0.092) 0.634 4.395 ( 0.553 0.294 0.092) 0.634 4.615 ( -0.469 -0.176 0.450) 0.673 4.615 ( -0.469 0.176 0.450) 0.673 4.657 ( 0.381 -0.262 -0.603) 0.759 4.657 ( 0.381 0.262 -0.603) 0.759 4.901 ( 0.046 -0.095 0.288) 0.307 4.901 ( 0.046 0.095 0.288) 0.307 4.923 ( 0.013 -0.498 -0.438) 0.664 4.923 ( 0.013 0.498 -0.438) 0.664 5.077 ( -0.103 -0.421 0.591) 0.732 5.077 ( -0.103 0.421 0.591) 0.732 5.090 ( 0.165 -0.187 -0.410) 0.480 5.090 ( 0.165 0.187 -0.410) 0.480 5.204 ( 0.499 -0.353 0.388) 0.724 5.204 ( 0.499 0.353 0.388) 0.724 5.220 ( 0.574 -0.516 -0.632) 0.998 5.220 ( 0.574 0.516 -0.632) 0.998 5.372 ( 0.831 -0.363 0.902) 1.279 5.372 ( 0.831 0.363 0.902) 1.279 5.393 ( 0.868 -0.044 -0.811) 1.189 5.393 ( 0.868 0.044 -0.811) 1.189 5.544 ( 0.129 -0.376 1.022) 1.097 5.544 ( 0.129 0.376 1.022) 1.097 5.560 ( 0.204 -0.155 -0.865) 0.902 5.560 ( 0.204 0.155 -0.865) 0.902 6.069 ( -1.703 -0.117 0.274) 1.729 6.069 ( -1.703 0.117 0.274) 1.729 6.083 ( -1.091 -0.076 0.937) 1.440 6.083 ( -1.091 0.076 0.937) 1.440 6.203 ( -0.334 -0.252 1.209) 1.279 6.203 ( -0.334 0.252 1.209) 1.279 6.245 ( 0.726 -0.282 -1.545) 1.730 6.245 ( 0.726 0.282 -1.545) 1.730 6.461 ( 0.527 -0.098 -0.268) 0.599 6.461 ( 0.527 0.098 -0.268) 0.599 6.473 ( 0.992 -0.056 -0.396) 1.069 6.473 ( 0.992 0.056 -0.396) 1.069 7.020 ( -0.096 -0.406 1.302) 1.367 7.020 ( -0.096 0.406 1.302) 1.367 7.062 ( 0.529 -0.543 -0.699) 1.031 7.062 ( 0.529 0.543 -0.699) 1.031 7.222 ( 0.222 -0.174 0.649) 0.708 7.222 ( 0.222 0.174 0.649) 0.708 7.263 ( -0.057 -0.883 -0.935) 1.287 7.263 ( -0.057 0.883 -0.935) 1.287 7.568 ( 0.606 -0.307 1.065) 1.263 7.568 ( 0.606 0.307 1.065) 1.263 7.599 ( 0.007 -0.174 -0.881) 0.898 7.599 ( 0.007 0.174 -0.881) 0.898 8.533 ( -0.324 -0.323 0.948) 1.052 8.533 ( -0.324 0.323 0.948) 1.052 8.563 ( -0.013 -0.241 -1.145) 1.171 8.563 ( -0.013 0.241 -1.145) 1.171 8.778 ( 0.556 -0.477 0.620) 0.960 8.778 ( 0.556 0.477 0.620) 0.960 8.797 ( 0.659 -0.205 -0.277) 0.744 8.797 ( 0.659 0.205 -0.277) 0.744 9.123 ( -1.104 -2.343 -0.435) 2.626 9.123 ( -1.104 2.343 -0.435) 2.626 9.142 ( -0.538 -3.728 -0.200) 3.772 9.142 ( -0.538 3.728 -0.200) 3.772 9.721 ( 0.075 -1.368 0.166) 1.380 9.721 ( 0.075 1.368 0.166) 1.380 9.763 ( 1.365 -1.915 -0.144) 2.356 9.763 ( 1.365 1.915 -0.144) 2.356 ======================= Grid point 57 (30/30) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -7.194 -2.034 -0.099) 7.477 0.594 ( -7.194 2.034 -0.099) 7.477 0.684 ( -4.182 -8.881 1.429) 9.920 0.684 ( -4.182 8.881 1.429) 9.920 0.732 ( -7.149 -2.573 1.524) 7.749 0.732 ( -7.149 2.573 1.524) 7.749 0.830 ( -2.784 -5.298 -6.087) 8.536 0.830 ( -2.784 5.298 -6.087) 8.536 0.989 ( -3.134 -3.069 4.078) 5.989 0.989 ( -3.134 3.069 4.078) 5.989 1.125 ( -0.569 -1.654 1.641) 2.398 1.125 ( -0.569 1.654 1.641) 2.398 1.145 ( -1.644 -1.062 1.865) 2.703 1.145 ( -1.644 1.062 1.865) 2.703 1.187 ( 0.209 -1.474 -0.905) 1.743 1.187 ( 0.209 1.474 -0.905) 1.743 1.241 ( -1.727 -1.026 2.778) 3.429 1.241 ( -1.727 1.026 2.778) 3.429 1.296 ( -1.582 -1.667 1.504) 2.746 1.296 ( -1.582 1.667 1.504) 2.746 1.347 ( 0.559 -0.611 0.081) 0.832 1.347 ( 0.559 0.611 0.081) 0.832 1.386 ( -1.626 -0.974 -4.049) 4.471 1.386 ( -1.626 0.974 -4.049) 4.471 1.465 ( -0.577 -0.230 0.252) 0.670 1.465 ( -0.577 0.230 0.252) 0.670 1.501 ( 0.651 -1.963 -0.531) 2.135 1.501 ( 0.651 1.963 -0.531) 2.135 1.527 ( 1.560 -1.843 -0.576) 2.482 1.527 ( 1.560 1.843 -0.576) 2.482 1.607 ( 1.066 -0.786 -0.921) 1.613 1.607 ( 1.066 0.786 -0.921) 1.613 1.642 ( -2.661 -0.732 -2.120) 3.480 1.642 ( -2.661 0.732 -2.120) 3.480 1.688 ( -2.577 -1.649 -1.510) 3.412 1.688 ( -2.577 1.649 -1.510) 3.412 1.784 ( 1.695 -1.003 1.755) 2.638 1.784 ( 1.695 1.003 1.755) 2.638 1.837 ( -1.491 -1.205 1.884) 2.688 1.837 ( -1.491 1.205 1.884) 2.688 1.907 ( 1.640 -0.530 -0.330) 1.754 1.907 ( 1.640 0.530 -0.330) 1.754 1.926 ( -1.153 -0.853 -1.791) 2.294 1.926 ( -1.153 0.853 -1.791) 2.294 1.999 ( 0.252 -0.114 1.108) 1.142 1.999 ( 0.252 0.114 1.108) 1.142 2.041 ( 1.828 -1.810 -4.128) 4.864 2.041 ( 1.828 1.810 -4.128) 4.864 2.093 ( 0.941 -1.896 2.716) 3.443 2.093 ( 0.941 1.896 2.716) 3.443 2.152 ( -1.147 -0.459 -0.430) 1.308 2.152 ( -1.147 0.459 -0.430) 1.308 2.199 ( 3.054 -2.075 0.402) 3.714 2.199 ( 3.054 2.075 0.402) 3.714 2.267 ( 0.035 -0.859 -0.077) 0.864 2.267 ( 0.035 0.859 -0.077) 0.864 2.325 ( -2.187 -1.882 -1.063) 3.075 2.325 ( -2.187 1.882 -1.063) 3.075 2.380 ( -0.916 -1.618 -0.661) 1.973 2.380 ( -0.916 1.618 -0.661) 1.973 2.439 ( -1.143 -1.069 -0.300) 1.593 2.439 ( -1.143 1.069 -0.300) 1.593 2.490 ( -2.108 -1.837 -0.313) 2.813 2.490 ( -2.108 1.837 -0.313) 2.813 2.581 ( 0.353 -1.412 0.484) 1.533 2.581 ( 0.353 1.412 0.484) 1.533 2.622 ( 2.262 -2.630 -0.408) 3.493 2.622 ( 2.262 2.630 -0.408) 3.493 2.679 ( -1.553 -0.727 -1.290) 2.146 2.679 ( -1.553 0.727 -1.290) 2.146 2.723 ( 0.107 -0.784 -2.418) 2.544 2.723 ( 0.107 0.784 -2.418) 2.544 2.754 ( 1.653 -2.334 0.930) 3.007 2.754 ( 1.653 2.334 0.930) 3.007 2.814 ( -1.318 -0.823 1.811) 2.386 2.814 ( -1.318 0.823 1.811) 2.386 2.847 ( -0.530 -1.908 2.637) 3.298 2.847 ( -0.530 1.908 2.637) 3.298 2.903 ( 0.667 -1.233 -0.977) 1.708 2.903 ( 0.667 1.233 -0.977) 1.708 2.933 ( -1.018 -0.465 1.375) 1.773 2.933 ( -1.018 0.465 1.375) 1.773 3.028 ( 0.271 -0.815 1.126) 1.417 3.028 ( 0.271 0.815 1.126) 1.417 3.058 ( -0.711 -2.080 -2.187) 3.101 3.058 ( -0.711 2.080 -2.187) 3.101 3.113 ( -0.397 -0.455 -1.652) 1.759 3.113 ( -0.397 0.455 -1.652) 1.759 3.188 ( 0.628 -0.588 2.508) 2.651 3.188 ( 0.628 0.588 2.508) 2.651 3.217 ( -0.626 -0.904 -0.781) 1.349 3.217 ( -0.626 0.904 -0.781) 1.349 3.261 ( 1.118 -1.491 -0.946) 2.090 3.261 ( 1.118 1.491 -0.946) 2.090 3.303 ( 0.381 -0.275 -0.492) 0.680 3.303 ( 0.381 0.275 -0.492) 0.680 3.336 ( 0.575 -1.420 0.955) 1.805 3.336 ( 0.575 1.420 0.955) 1.805 3.358 ( 1.355 -0.224 -0.721) 1.551 3.358 ( 1.355 0.224 -0.721) 1.551 3.412 ( -0.317 -0.100 2.535) 2.556 3.412 ( -0.317 0.100 2.535) 2.556 3.459 ( 1.727 -0.223 -0.528) 1.820 3.459 ( 1.727 0.223 -0.528) 1.820 3.584 ( -0.028 -1.081 0.144) 1.091 3.584 ( -0.028 1.081 0.144) 1.091 3.595 ( -0.816 -0.430 1.756) 1.983 3.595 ( -0.816 0.430 1.756) 1.983 3.653 ( -0.150 -0.421 -0.485) 0.660 3.653 ( -0.150 0.421 -0.485) 0.660 3.714 ( -0.758 -2.061 1.781) 2.827 3.714 ( -0.758 2.061 1.781) 2.827 3.770 ( 0.471 -0.839 3.995) 4.109 3.770 ( 0.471 0.839 3.995) 4.109 3.885 ( 2.045 -0.434 -5.621) 5.997 3.885 ( 2.045 0.434 -5.621) 5.997 3.928 ( 0.426 -0.248 2.577) 2.624 3.928 ( 0.426 0.248 2.577) 2.624 3.991 ( 0.624 -0.398 -1.985) 2.119 3.991 ( 0.624 0.398 -1.985) 2.119 4.239 ( -0.349 -0.155 0.078) 0.390 4.239 ( -0.349 0.155 0.078) 0.390 4.245 ( -0.316 -0.172 -0.155) 0.391 4.245 ( -0.316 0.172 -0.155) 0.391 4.386 ( 0.308 -0.356 0.120) 0.486 4.386 ( 0.308 0.356 0.120) 0.486 4.408 ( 0.490 -0.372 0.149) 0.634 4.408 ( 0.490 0.372 0.149) 0.634 4.610 ( -0.024 -0.272 0.386) 0.473 4.610 ( -0.024 0.272 0.386) 0.473 4.655 ( -0.449 -0.283 -0.567) 0.776 4.655 ( -0.449 0.283 -0.567) 0.776 4.903 ( 0.027 -0.053 -0.076) 0.096 4.903 ( 0.027 0.053 -0.076) 0.096 4.922 ( -0.031 -0.404 -0.345) 0.532 4.922 ( -0.031 0.404 -0.345) 0.532 5.077 ( -0.070 -0.447 0.824) 0.940 5.077 ( -0.070 0.447 0.824) 0.940 5.092 ( 0.173 -0.160 -0.425) 0.486 5.092 ( 0.173 0.160 -0.425) 0.486 5.217 ( 0.513 -0.248 0.344) 0.665 5.217 ( 0.513 0.248 0.344) 0.665 5.230 ( 0.485 -0.323 -0.500) 0.768 5.230 ( 0.485 0.323 -0.500) 0.768 5.392 ( 0.807 -0.287 0.238) 0.889 5.392 ( 0.807 0.287 0.238) 0.889 5.413 ( 0.989 -0.110 -0.167) 1.009 5.413 ( 0.989 0.110 -0.167) 1.009 5.547 ( -0.152 -0.354 1.092) 1.158 5.547 ( -0.152 0.354 1.092) 1.158 5.562 ( 0.227 -0.177 -0.991) 1.032 5.562 ( 0.227 0.177 -0.991) 1.032 6.033 ( -1.466 -0.165 0.524) 1.566 6.033 ( -1.466 0.165 0.524) 1.566 6.053 ( -1.680 -0.282 0.675) 1.832 6.053 ( -1.680 0.282 0.675) 1.832 6.208 ( 0.364 -0.259 1.919) 1.970 6.208 ( 0.364 0.259 1.919) 1.970 6.261 ( 1.027 -0.783 -1.390) 1.898 6.261 ( 1.027 0.783 -1.390) 1.898 6.474 ( 0.668 -0.299 -0.249) 0.773 6.474 ( 0.668 0.299 -0.249) 0.773 6.493 ( 0.803 -0.123 -0.474) 0.941 6.493 ( 0.803 0.123 -0.474) 0.941 7.020 ( -0.046 -0.590 0.233) 0.636 7.020 ( -0.046 0.590 0.233) 0.636 7.073 ( 0.400 -0.485 0.444) 0.770 7.073 ( 0.400 0.485 0.444) 0.770 7.231 ( 0.443 -0.371 0.591) 0.827 7.231 ( 0.443 0.371 0.591) 0.827 7.260 ( 0.007 -0.756 -0.671) 1.011 7.260 ( 0.007 0.756 -0.671) 1.011 7.582 ( 0.361 -0.339 0.953) 1.074 7.582 ( 0.361 0.339 0.953) 1.074 7.598 ( 0.169 -0.276 -0.814) 0.876 7.598 ( 0.169 0.276 -0.814) 0.876 8.528 ( -0.181 -0.364 0.301) 0.506 8.528 ( -0.181 0.364 0.301) 0.506 8.561 ( 0.045 -0.257 -0.652) 0.702 8.561 ( 0.045 0.257 -0.652) 0.702 8.787 ( 0.231 -0.242 0.110) 0.352 8.787 ( 0.231 0.242 0.110) 0.352 8.805 ( -0.230 -0.158 0.273) 0.390 8.805 ( -0.230 0.158 0.273) 0.390 9.096 ( -1.038 -0.896 -0.297) 1.403 9.096 ( -1.038 0.896 -0.297) 1.403 9.129 ( -0.553 -2.710 -0.709) 2.856 9.129 ( -0.553 2.710 -0.709) 2.856 9.729 ( 0.515 -1.175 -0.093) 1.286 9.729 ( 0.515 1.175 -0.093) 1.286 9.794 ( 1.368 -1.882 -0.003) 2.327 9.794 ( 1.368 1.882 -0.003) 2.327 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 8.028 5.676 7.894 0.000 -1.529 0.000 3/13824 20.0 2.201 1.386 2.259 0.000 -0.500 0.000 3/13824 30.0 1.186 0.728 1.234 0.000 -0.274 0.000 3/13824 40.0 0.810 0.493 0.855 0.000 -0.187 0.000 3/13824 50.0 0.618 0.375 0.662 0.000 -0.143 0.000 3/13824 60.0 0.502 0.304 0.544 0.000 -0.116 0.000 3/13824 70.0 0.423 0.256 0.464 0.000 -0.098 0.000 3/13824 80.0 0.367 0.222 0.406 0.000 -0.085 0.000 3/13824 90.0 0.324 0.196 0.361 0.000 -0.075 0.000 3/13824 100.0 0.290 0.176 0.325 0.000 -0.068 0.000 3/13824 110.0 0.263 0.159 0.296 0.000 -0.061 0.000 3/13824 120.0 0.241 0.146 0.272 0.000 -0.056 0.000 3/13824 130.0 0.222 0.135 0.252 0.000 -0.052 0.000 3/13824 140.0 0.206 0.125 0.234 0.000 -0.048 0.000 3/13824 150.0 0.192 0.117 0.219 0.000 -0.045 0.000 3/13824 160.0 0.180 0.109 0.206 0.000 -0.042 0.000 3/13824 170.0 0.170 0.103 0.194 0.000 -0.040 0.000 3/13824 180.0 0.160 0.097 0.183 0.000 -0.037 0.000 3/13824 190.0 0.152 0.092 0.174 0.000 -0.035 0.000 3/13824 200.0 0.144 0.088 0.165 0.000 -0.034 0.000 3/13824 210.0 0.137 0.084 0.158 0.000 -0.032 0.000 3/13824 220.0 0.131 0.080 0.151 0.000 -0.031 0.000 3/13824 230.0 0.126 0.077 0.144 0.000 -0.029 0.000 3/13824 240.0 0.120 0.073 0.138 0.000 -0.028 0.000 3/13824 250.0 0.116 0.071 0.133 0.000 -0.027 0.000 3/13824 260.0 0.111 0.068 0.128 0.000 -0.026 0.000 3/13824 270.0 0.107 0.065 0.123 0.000 -0.025 0.000 3/13824 280.0 0.103 0.063 0.119 0.000 -0.024 0.000 3/13824 290.0 0.100 0.061 0.115 0.000 -0.023 0.000 3/13824 300.0 0.096 0.059 0.111 0.000 -0.022 0.000 3/13824 310.0 0.093 0.057 0.108 0.000 -0.022 0.000 3/13824 320.0 0.090 0.055 0.105 0.000 -0.021 0.000 3/13824 330.0 0.088 0.054 0.101 0.000 -0.020 0.000 3/13824 340.0 0.085 0.052 0.099 0.000 -0.020 0.000 3/13824 350.0 0.083 0.051 0.096 0.000 -0.019 0.000 3/13824 360.0 0.081 0.049 0.093 0.000 -0.019 0.000 3/13824 370.0 0.078 0.048 0.091 0.000 -0.018 0.000 3/13824 380.0 0.076 0.047 0.088 0.000 -0.018 0.000 3/13824 390.0 0.074 0.046 0.086 0.000 -0.017 0.000 3/13824 400.0 0.073 0.044 0.084 0.000 -0.017 0.000 3/13824 410.0 0.071 0.043 0.082 0.000 -0.016 0.000 3/13824 420.0 0.069 0.042 0.080 0.000 -0.016 0.000 3/13824 430.0 0.068 0.041 0.078 0.000 -0.016 0.000 3/13824 440.0 0.066 0.040 0.076 0.000 -0.015 0.000 3/13824 450.0 0.065 0.040 0.075 0.000 -0.015 0.000 3/13824 460.0 0.063 0.039 0.073 0.000 -0.015 0.000 3/13824 470.0 0.062 0.038 0.072 0.000 -0.014 0.000 3/13824 480.0 0.061 0.037 0.070 0.000 -0.014 0.000 3/13824 490.0 0.059 0.036 0.069 0.000 -0.014 0.000 3/13824 500.0 0.058 0.036 0.067 0.000 -0.013 0.000 3/13824 510.0 0.057 0.035 0.066 0.000 -0.013 0.000 3/13824 520.0 0.056 0.034 0.065 0.000 -0.013 0.000 3/13824 530.0 0.055 0.034 0.064 0.000 -0.013 0.000 3/13824 540.0 0.054 0.033 0.063 0.000 -0.012 0.000 3/13824 550.0 0.053 0.033 0.061 0.000 -0.012 0.000 3/13824 560.0 0.052 0.032 0.060 0.000 -0.012 0.000 3/13824 570.0 0.051 0.031 0.059 0.000 -0.012 0.000 3/13824 580.0 0.050 0.031 0.058 0.000 -0.012 0.000 3/13824 590.0 0.049 0.030 0.057 0.000 -0.011 0.000 3/13824 600.0 0.049 0.030 0.056 0.000 -0.011 0.000 3/13824 610.0 0.048 0.029 0.055 0.000 -0.011 0.000 3/13824 620.0 0.047 0.029 0.055 0.000 -0.011 0.000 3/13824 630.0 0.046 0.028 0.054 0.000 -0.011 0.000 3/13824 640.0 0.046 0.028 0.053 0.000 -0.011 0.000 3/13824 650.0 0.045 0.028 0.052 0.000 -0.010 0.000 3/13824 660.0 0.044 0.027 0.051 0.000 -0.010 0.000 3/13824 670.0 0.044 0.027 0.051 0.000 -0.010 0.000 3/13824 680.0 0.043 0.026 0.050 0.000 -0.010 0.000 3/13824 690.0 0.042 0.026 0.049 0.000 -0.010 0.000 3/13824 700.0 0.042 0.026 0.048 0.000 -0.010 0.000 3/13824 710.0 0.041 0.025 0.048 0.000 -0.009 0.000 3/13824 720.0 0.041 0.025 0.047 0.000 -0.009 0.000 3/13824 730.0 0.040 0.025 0.046 0.000 -0.009 0.000 3/13824 740.0 0.039 0.024 0.046 0.000 -0.009 0.000 3/13824 750.0 0.039 0.024 0.045 0.000 -0.009 0.000 3/13824 760.0 0.038 0.024 0.045 0.000 -0.009 0.000 3/13824 770.0 0.038 0.023 0.044 0.000 -0.009 0.000 3/13824 780.0 0.037 0.023 0.043 0.000 -0.009 0.000 3/13824 790.0 0.037 0.023 0.043 0.000 -0.009 0.000 3/13824 800.0 0.037 0.022 0.042 0.000 -0.008 0.000 3/13824 810.0 0.036 0.022 0.042 0.000 -0.008 0.000 3/13824 820.0 0.036 0.022 0.041 0.000 -0.008 0.000 3/13824 830.0 0.035 0.022 0.041 0.000 -0.008 0.000 3/13824 840.0 0.035 0.021 0.040 0.000 -0.008 0.000 3/13824 850.0 0.034 0.021 0.040 0.000 -0.008 0.000 3/13824 860.0 0.034 0.021 0.039 0.000 -0.008 0.000 3/13824 870.0 0.034 0.021 0.039 0.000 -0.008 0.000 3/13824 880.0 0.033 0.020 0.039 0.000 -0.008 0.000 3/13824 890.0 0.033 0.020 0.038 0.000 -0.008 0.000 3/13824 900.0 0.032 0.020 0.038 0.000 -0.007 0.000 3/13824 910.0 0.032 0.020 0.037 0.000 -0.007 0.000 3/13824 920.0 0.032 0.020 0.037 0.000 -0.007 0.000 3/13824 930.0 0.031 0.019 0.037 0.000 -0.007 0.000 3/13824 940.0 0.031 0.019 0.036 0.000 -0.007 0.000 3/13824 950.0 0.031 0.019 0.036 0.000 -0.007 0.000 3/13824 960.0 0.030 0.019 0.035 0.000 -0.007 0.000 3/13824 970.0 0.030 0.019 0.035 0.000 -0.007 0.000 3/13824 980.0 0.030 0.018 0.035 0.000 -0.007 0.000 3/13824 990.0 0.030 0.018 0.034 0.000 -0.007 0.000 3/13824 1000.0 0.029 0.018 0.034 0.000 -0.007 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m643.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:34:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|