----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:11:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.587107470599081 0.000000000000000 0.000000000000000 b 0.000000000000000 12.458293680000004 0.000000000000000 c -1.153467786399875 0.000000000000000 7.695879903327213 Atomic positions (fractional): *1 I 0.86505982427933 0.77552602591563 0.92200863911646 126.904 2 I 0.13494017572067 0.27552602591563 0.57799136088354 126.904 3 I 0.13494017572067 0.22447397408437 0.07799136088354 126.904 4 I 0.86505982427933 0.72447397408437 0.42200863911646 126.904 *5 I 0.76766320569853 0.98752314492865 0.58064402516563 126.904 6 I 0.23233679430147 0.48752314492865 0.91935597483437 126.904 7 I 0.23233679430147 0.01247685507135 0.41935597483437 126.904 8 I 0.76766320569853 0.51247685507135 0.08064402516563 126.904 *9 I 0.62457115653564 0.25434159950604 0.56610211191571 126.904 10 I 0.37542884346436 0.75434159950604 0.93389788808429 126.904 11 I 0.37542884346436 0.74565840049396 0.43389788808429 126.904 12 I 0.62457115653564 0.24565840049396 0.06610211191571 126.904 *13 I 0.63163189246049 0.71782512742611 0.63593297765557 126.904 14 I 0.36836810753951 0.21782512742611 0.86406702234443 126.904 15 I 0.36836810753951 0.28217487257389 0.36406702234443 126.904 16 I 0.63163189246049 0.78217487257389 0.13593297765557 126.904 *17 I 0.86178858289568 0.22736444649408 0.87914544218284 126.904 18 I 0.13821141710432 0.72736444649408 0.62085455781716 126.904 19 I 0.13821141710432 0.77263555350592 0.12085455781716 126.904 20 I 0.86178858289568 0.27263555350592 0.37914544218284 126.904 *21 I 0.97755327865975 0.00611700659398 0.23674979648015 126.904 22 I 0.02244672134025 0.50611700659398 0.26325020351985 126.904 23 I 0.02244672134025 0.99388299340602 0.76325020351985 126.904 24 I 0.97755327865975 0.49388299340602 0.73674979648015 126.904 *25 I 0.55021121467352 0.99550139761563 0.77343326951965 126.904 26 I 0.44978878532648 0.49550139761563 0.72656673048035 126.904 27 I 0.44978878532648 0.00449860238437 0.22656673048035 126.904 28 I 0.55021121467352 0.50449860238437 0.27343326951965 126.904 *29 Nb 0.70653782512087 0.11120158286544 0.84226088956652 92.906 30 Nb 0.29346217487913 0.61120158286544 0.65773911043348 92.906 31 Nb 0.29346217487913 0.88879841713456 0.15773911043348 92.906 32 Nb 0.70653782512087 0.38879841713456 0.34226088956652 92.906 *33 Nb 0.70840194033032 0.88874973528401 0.86943398352370 92.906 34 Nb 0.29159805966968 0.38874973528401 0.63056601647630 92.906 35 Nb 0.29159805966968 0.11125026471599 0.13056601647630 92.906 36 Nb 0.70840194033032 0.61125026471599 0.36943398352370 92.906 *37 Nb 0.86261283659300 0.00193235369900 0.91697815856770 92.906 38 Nb 0.13738716340700 0.50193235369900 0.58302184143230 92.906 39 Nb 0.13738716340700 0.99806764630100 0.08302184143230 92.906 40 Nb 0.86261283659300 0.49806764630100 0.41697815856769 92.906 *41 S 0.75384404358593 0.01252295653466 0.10728173078110 32.065 42 S 0.24615595641407 0.51252295653466 0.39271826921890 32.065 43 S 0.24615595641407 0.98747704346534 0.89271826921890 32.065 44 S 0.75384404358593 0.48747704346534 0.60728173078110 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.587107470599081 0.000000000000000 0.000000000000000 b 0.000000000000000 12.458293680000004 0.000000000000000 c -1.153467786399875 0.000000000000000 7.695879903327213 Atomic positions (fractional): *1 I 0.86505982427933 0.77552602591563 0.92200863911646 126.904 > 1 2 I 0.13494017572067 0.27552602591563 0.57799136088354 126.904 > 2 3 I 0.13494017572067 0.22447397408437 0.07799136088354 126.904 > 3 4 I 0.86505982427933 0.72447397408437 0.42200863911646 126.904 > 4 *5 I 0.76766320569853 0.98752314492865 0.58064402516563 126.904 > 5 6 I 0.23233679430147 0.48752314492865 0.91935597483437 126.904 > 6 7 I 0.23233679430147 0.01247685507135 0.41935597483437 126.904 > 7 8 I 0.76766320569853 0.51247685507135 0.08064402516563 126.904 > 8 *9 I 0.62457115653564 0.25434159950604 0.56610211191571 126.904 > 9 10 I 0.37542884346436 0.75434159950604 0.93389788808429 126.904 > 10 11 I 0.37542884346436 0.74565840049396 0.43389788808429 126.904 > 11 12 I 0.62457115653564 0.24565840049396 0.06610211191571 126.904 > 12 *13 I 0.63163189246049 0.71782512742611 0.63593297765557 126.904 > 13 14 I 0.36836810753951 0.21782512742611 0.86406702234443 126.904 > 14 15 I 0.36836810753951 0.28217487257389 0.36406702234443 126.904 > 15 16 I 0.63163189246049 0.78217487257389 0.13593297765557 126.904 > 16 *17 I 0.86178858289568 0.22736444649408 0.87914544218284 126.904 > 17 18 I 0.13821141710432 0.72736444649408 0.62085455781716 126.904 > 18 19 I 0.13821141710432 0.77263555350592 0.12085455781716 126.904 > 19 20 I 0.86178858289568 0.27263555350592 0.37914544218284 126.904 > 20 *21 I 0.97755327865975 0.00611700659398 0.23674979648015 126.904 > 21 22 I 0.02244672134025 0.50611700659398 0.26325020351985 126.904 > 22 23 I 0.02244672134025 0.99388299340602 0.76325020351985 126.904 > 23 24 I 0.97755327865975 0.49388299340602 0.73674979648015 126.904 > 24 *25 I 0.55021121467352 0.99550139761563 0.77343326951965 126.904 > 25 26 I 0.44978878532648 0.49550139761563 0.72656673048035 126.904 > 26 27 I 0.44978878532648 0.00449860238437 0.22656673048035 126.904 > 27 28 I 0.55021121467352 0.50449860238437 0.27343326951965 126.904 > 28 *29 Nb 0.70653782512087 0.11120158286544 0.84226088956652 92.906 > 29 30 Nb 0.29346217487913 0.61120158286544 0.65773911043348 92.906 > 30 31 Nb 0.29346217487913 0.88879841713456 0.15773911043348 92.906 > 31 32 Nb 0.70653782512087 0.38879841713456 0.34226088956652 92.906 > 32 *33 Nb 0.70840194033032 0.88874973528401 0.86943398352370 92.906 > 33 34 Nb 0.29159805966968 0.38874973528401 0.63056601647630 92.906 > 34 35 Nb 0.29159805966968 0.11125026471599 0.13056601647630 92.906 > 35 36 Nb 0.70840194033032 0.61125026471599 0.36943398352370 92.906 > 36 *37 Nb 0.86261283659300 0.00193235369900 0.91697815856770 92.906 > 37 38 Nb 0.13738716340700 0.50193235369900 0.58302184143230 92.906 > 38 39 Nb 0.13738716340700 0.99806764630100 0.08302184143230 92.906 > 39 40 Nb 0.86261283659300 0.49806764630100 0.41697815856769 92.906 > 40 *41 S 0.75384404358593 0.01252295653466 0.10728173078110 32.065 > 41 42 S 0.24615595641407 0.51252295653466 0.39271826921890 32.065 > 42 43 S 0.24615595641407 0.98747704346534 0.89271826921890 32.065 > 43 44 S 0.75384404358593 0.48747704346534 0.60728173078110 32.065 > 44 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.587107470599081 0.000000000000000 0.000000000000000 b 0.000000000000000 12.458293680000004 0.000000000000000 c -2.306935572799750 0.000000000000000 15.391759806654425 Atomic positions (fractional): *1 I 0.86505982427933 0.77552602591563 0.46100431955823 126.904 > 1 2 I 0.86505982427933 0.77552602591563 0.96100431955823 126.904 > 1 3 I 0.13494017572067 0.27552602591563 0.28899568044177 126.904 > 2 4 I 0.13494017572067 0.27552602591563 0.78899568044177 126.904 > 2 5 I 0.13494017572067 0.22447397408437 0.03899568044177 126.904 > 3 6 I 0.13494017572067 0.22447397408437 0.53899568044177 126.904 > 3 7 I 0.86505982427933 0.72447397408437 0.21100431955823 126.904 > 4 8 I 0.86505982427933 0.72447397408437 0.71100431955823 126.904 > 4 *9 I 0.76766320569853 0.98752314492865 0.29032201258281 126.904 > 5 10 I 0.76766320569853 0.98752314492865 0.79032201258281 126.904 > 5 11 I 0.23233679430147 0.48752314492865 0.45967798741719 126.904 > 6 12 I 0.23233679430147 0.48752314492865 0.95967798741719 126.904 > 6 13 I 0.23233679430147 0.01247685507135 0.20967798741719 126.904 > 7 14 I 0.23233679430147 0.01247685507135 0.70967798741719 126.904 > 7 15 I 0.76766320569853 0.51247685507135 0.04032201258281 126.904 > 8 16 I 0.76766320569853 0.51247685507135 0.54032201258281 126.904 > 8 *17 I 0.62457115653564 0.25434159950604 0.28305105595785 126.904 > 9 18 I 0.62457115653564 0.25434159950604 0.78305105595785 126.904 > 9 19 I 0.37542884346436 0.75434159950604 0.46694894404215 126.904 > 10 20 I 0.37542884346436 0.75434159950604 0.96694894404215 126.904 > 10 21 I 0.37542884346436 0.74565840049396 0.21694894404215 126.904 > 11 22 I 0.37542884346436 0.74565840049396 0.71694894404215 126.904 > 11 23 I 0.62457115653564 0.24565840049396 0.03305105595785 126.904 > 12 24 I 0.62457115653564 0.24565840049396 0.53305105595785 126.904 > 12 *25 I 0.63163189246049 0.71782512742611 0.31796648882778 126.904 > 13 26 I 0.63163189246049 0.71782512742611 0.81796648882778 126.904 > 13 27 I 0.36836810753951 0.21782512742611 0.43203351117222 126.904 > 14 28 I 0.36836810753951 0.21782512742611 0.93203351117222 126.904 > 14 29 I 0.36836810753951 0.28217487257389 0.18203351117222 126.904 > 15 30 I 0.36836810753951 0.28217487257389 0.68203351117222 126.904 > 15 31 I 0.63163189246049 0.78217487257389 0.06796648882778 126.904 > 16 32 I 0.63163189246049 0.78217487257389 0.56796648882778 126.904 > 16 *33 I 0.86178858289568 0.22736444649408 0.43957272109142 126.904 > 17 34 I 0.86178858289568 0.22736444649408 0.93957272109142 126.904 > 17 35 I 0.13821141710432 0.72736444649408 0.31042727890858 126.904 > 18 36 I 0.13821141710432 0.72736444649408 0.81042727890858 126.904 > 18 37 I 0.13821141710432 0.77263555350592 0.06042727890858 126.904 > 19 38 I 0.13821141710432 0.77263555350592 0.56042727890858 126.904 > 19 39 I 0.86178858289568 0.27263555350592 0.18957272109142 126.904 > 20 40 I 0.86178858289568 0.27263555350592 0.68957272109142 126.904 > 20 *41 I 0.97755327865975 0.00611700659398 0.11837489824007 126.904 > 21 42 I 0.97755327865975 0.00611700659398 0.61837489824007 126.904 > 21 43 I 0.02244672134025 0.50611700659398 0.13162510175993 126.904 > 22 44 I 0.02244672134025 0.50611700659398 0.63162510175993 126.904 > 22 45 I 0.02244672134025 0.99388299340602 0.38162510175993 126.904 > 23 46 I 0.02244672134025 0.99388299340602 0.88162510175993 126.904 > 23 47 I 0.97755327865975 0.49388299340602 0.36837489824007 126.904 > 24 48 I 0.97755327865975 0.49388299340602 0.86837489824007 126.904 > 24 *49 I 0.55021121467352 0.99550139761563 0.38671663475983 126.904 > 25 50 I 0.55021121467352 0.99550139761563 0.88671663475983 126.904 > 25 51 I 0.44978878532648 0.49550139761563 0.36328336524017 126.904 > 26 52 I 0.44978878532648 0.49550139761563 0.86328336524017 126.904 > 26 53 I 0.44978878532648 0.00449860238437 0.11328336524017 126.904 > 27 54 I 0.44978878532648 0.00449860238437 0.61328336524017 126.904 > 27 55 I 0.55021121467352 0.50449860238437 0.13671663475983 126.904 > 28 56 I 0.55021121467352 0.50449860238437 0.63671663475983 126.904 > 28 *57 Nb 0.70653782512087 0.11120158286544 0.42113044478326 92.906 > 29 58 Nb 0.70653782512087 0.11120158286544 0.92113044478326 92.906 > 29 59 Nb 0.29346217487913 0.61120158286544 0.32886955521674 92.906 > 30 60 Nb 0.29346217487913 0.61120158286544 0.82886955521674 92.906 > 30 61 Nb 0.29346217487913 0.88879841713456 0.07886955521674 92.906 > 31 62 Nb 0.29346217487913 0.88879841713456 0.57886955521674 92.906 > 31 63 Nb 0.70653782512087 0.38879841713456 0.17113044478326 92.906 > 32 64 Nb 0.70653782512087 0.38879841713456 0.67113044478326 92.906 > 32 *65 Nb 0.70840194033032 0.88874973528401 0.43471699176185 92.906 > 33 66 Nb 0.70840194033032 0.88874973528401 0.93471699176185 92.906 > 33 67 Nb 0.29159805966968 0.38874973528401 0.31528300823815 92.906 > 34 68 Nb 0.29159805966968 0.38874973528401 0.81528300823815 92.906 > 34 69 Nb 0.29159805966968 0.11125026471599 0.06528300823815 92.906 > 35 70 Nb 0.29159805966968 0.11125026471599 0.56528300823815 92.906 > 35 71 Nb 0.70840194033032 0.61125026471599 0.18471699176185 92.906 > 36 72 Nb 0.70840194033032 0.61125026471599 0.68471699176185 92.906 > 36 *73 Nb 0.86261283659300 0.00193235369900 0.45848907928385 92.906 > 37 74 Nb 0.86261283659300 0.00193235369900 0.95848907928385 92.906 > 37 75 Nb 0.13738716340700 0.50193235369900 0.29151092071615 92.906 > 38 76 Nb 0.13738716340700 0.50193235369900 0.79151092071615 92.906 > 38 77 Nb 0.13738716340700 0.99806764630100 0.04151092071615 92.906 > 39 78 Nb 0.13738716340700 0.99806764630100 0.54151092071615 92.906 > 39 79 Nb 0.86261283659300 0.49806764630100 0.20848907928385 92.906 > 40 80 Nb 0.86261283659300 0.49806764630100 0.70848907928385 92.906 > 40 *81 S 0.75384404358593 0.01252295653466 0.05364086539055 32.065 > 41 82 S 0.75384404358593 0.01252295653466 0.55364086539055 32.065 > 41 83 S 0.24615595641407 0.51252295653466 0.19635913460945 32.065 > 42 84 S 0.24615595641407 0.51252295653466 0.69635913460945 32.065 > 42 85 S 0.24615595641407 0.98747704346534 0.44635913460945 32.065 > 43 86 S 0.24615595641407 0.98747704346534 0.94635913460945 32.065 > 43 87 S 0.75384404358593 0.48747704346534 0.30364086539055 32.065 > 44 88 S 0.75384404358593 0.48747704346534 0.80364086539055 32.065 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4304729 0.0000000 -0.2424591 0.0000000 9.6114379 0.0000000 -0.2424694 0.0000000 6.9218078 -------------------------- Born effective charges -------------------------- 1 I -0.5753479 0.2612564 -0.0760073 0.6783991 -1.7110616 0.2167283 -0.1548627 0.2574879 -0.1595370 2 I -0.5753479 -0.2612564 -0.0760073 -0.6783991 -1.7110616 -0.2167283 -0.1548627 -0.2574879 -0.1595370 3 I -0.5753479 0.2612564 -0.0760073 0.6783991 -1.7110616 0.2167283 -0.1548627 0.2574879 -0.1595370 4 I -0.5753479 -0.2612564 -0.0760073 -0.6783991 -1.7110616 -0.2167283 -0.1548627 -0.2574879 -0.1595370 5 I -0.3017473 -0.0255790 0.0501669 0.0092235 -0.1743265 0.0183709 0.0188162 0.0136086 -0.6902762 6 I -0.3017473 0.0255790 0.0501669 -0.0092235 -0.1743265 -0.0183709 0.0188162 -0.0136086 -0.6902762 7 I -0.3017473 -0.0255790 0.0501669 0.0092235 -0.1743265 0.0183709 0.0188162 0.0136086 -0.6902762 8 I -0.3017473 0.0255790 0.0501669 -0.0092235 -0.1743265 -0.0183709 0.0188162 -0.0136086 -0.6902762 9 I -0.5842529 -0.3748336 0.2893612 -0.5012397 -1.5479454 1.1776632 0.3363189 1.2528477 -1.2493078 10 I -0.5842529 0.3748336 0.2893612 0.5012397 -1.5479454 -1.1776632 0.3363189 -1.2528477 -1.2493078 11 I -0.5842529 -0.3748336 0.2893612 -0.5012397 -1.5479454 1.1776632 0.3363189 1.2528477 -1.2493078 12 I -0.5842529 0.3748336 0.2893612 0.5012397 -1.5479454 -1.1776632 0.3363189 -1.2528477 -1.2493078 13 I -0.6158521 0.3262687 0.4001463 0.3709462 -1.6017763 -1.2424407 0.3608946 -1.1981166 -1.3844869 14 I -0.6158521 -0.3262687 0.4001463 -0.3709462 -1.6017763 1.2424407 0.3608946 1.1981166 -1.3844869 15 I -0.6158521 0.3262687 0.4001463 0.3709462 -1.6017763 -1.2424407 0.3608946 -1.1981166 -1.3844869 16 I -0.6158521 -0.3262687 0.4001463 -0.3709462 -1.6017763 1.2424407 0.3608946 1.1981166 -1.3844869 17 I -0.5304426 -0.3221631 -0.0410054 -0.6732793 -1.6106951 -0.1268888 -0.1055431 -0.1035094 -0.1253101 18 I -0.5304426 0.3221631 -0.0410054 0.6732793 -1.6106951 0.1268888 -0.1055431 0.1035094 -0.1253101 19 I -0.5304426 -0.3221631 -0.0410054 -0.6732793 -1.6106951 -0.1268888 -0.1055431 -0.1035094 -0.1253101 20 I -0.5304426 0.3221631 -0.0410054 0.6732793 -1.6106951 0.1268888 -0.1055431 0.1035094 -0.1253101 21 I -2.0060692 0.0559812 -0.2497329 -0.0436679 -0.2461047 -0.0523805 -0.2887690 0.0138552 -0.8003445 22 I -2.0060692 -0.0559812 -0.2497329 0.0436679 -0.2461047 0.0523805 -0.2887690 -0.0138552 -0.8003445 23 I -2.0060692 0.0559812 -0.2497329 -0.0436679 -0.2461047 -0.0523805 -0.2887690 0.0138552 -0.8003445 24 I -2.0060692 -0.0559812 -0.2497329 0.0436679 -0.2461047 0.0523805 -0.2887690 -0.0138552 -0.8003445 25 I -1.6478709 0.0087191 -0.1667567 0.0246999 -0.5835451 0.1047445 -0.1019326 -0.0227589 -0.6365943 26 I -1.6478709 -0.0087191 -0.1667567 -0.0246999 -0.5835451 -0.1047445 -0.1019326 0.0227589 -0.6365943 27 I -1.6478709 0.0087191 -0.1667567 0.0246999 -0.5835451 0.1047445 -0.1019326 -0.0227589 -0.6365943 28 I -1.6478709 -0.0087191 -0.1667567 -0.0246999 -0.5835451 -0.1047445 -0.1019326 0.0227589 -0.6365943 29 Nb 2.3978113 0.3460508 0.2853919 -0.0757984 2.7576763 -0.6762378 -0.1300481 0.3377917 2.1862089 30 Nb 2.3978113 -0.3460508 0.2853919 0.0757984 2.7576763 0.6762378 -0.1300481 -0.3377917 2.1862089 31 Nb 2.3978113 0.3460508 0.2853919 -0.0757984 2.7576763 -0.6762378 -0.1300481 0.3377917 2.1862089 32 Nb 2.3978113 -0.3460508 0.2853919 0.0757984 2.7576763 0.6762378 -0.1300481 -0.3377917 2.1862089 33 Nb 2.3799100 -0.3381684 0.3813136 0.0963692 2.7698581 0.5363616 -0.1670867 -0.0878337 2.3369026 34 Nb 2.3799100 0.3381684 0.3813136 -0.0963692 2.7698581 -0.5363616 -0.1670867 0.0878337 2.3369026 35 Nb 2.3799100 -0.3381684 0.3813136 0.0963692 2.7698581 0.5363616 -0.1670867 -0.0878337 2.3369026 36 Nb 2.3799100 0.3381684 0.3813136 -0.0963692 2.7698581 -0.5363616 -0.1670867 0.0878337 2.3369026 37 Nb 3.0252596 -0.0020376 -0.7486662 0.0582830 3.4915346 -0.2574222 0.2093872 -0.1443610 1.3486369 38 Nb 3.0252596 0.0020376 -0.7486662 -0.0582830 3.4915346 0.2574222 0.2093872 0.1443610 1.3486369 39 Nb 3.0252596 -0.0020376 -0.7486662 0.0582830 3.4915346 -0.2574222 0.2093872 -0.1443610 1.3486369 40 Nb 3.0252596 0.0020376 -0.7486662 -0.0582830 3.4915346 0.2574222 0.2093872 0.1443610 1.3486369 41 S -1.5413981 -0.1269468 -0.1242114 -0.1674235 -1.5436142 0.1222498 0.0228252 0.0162055 -0.8258916 42 S -1.5413981 0.1269468 -0.1242114 0.1674235 -1.5436142 -0.1222498 0.0228252 -0.0162055 -0.8258916 43 S -1.5413981 -0.1269468 -0.1242114 -0.1674235 -1.5436142 0.1222498 0.0228252 0.0162055 -0.8258916 44 S -1.5413981 0.1269468 -0.1242114 0.1674235 -1.5436142 -0.1222498 0.0228252 -0.0162055 -0.8258916 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4455 Number of blocks in projector: 4455 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: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 968 / 968 (1) 453 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 449 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 449 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4455, 4357), data: False |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (968, 946), data: False |-- (968, 19), data: (968, 41) @ (41, 19) |-- (468, 449), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (968, 946), data: False |-- (968, 19), data: (968, 41) @ (41, 19) |-- (468, 449), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (968, 947), data: False |-- (968, 15), data: (968, 36) @ (36, 15) |-- (468, 453), data: True |-- (500, 479), data: False |-- (500, 19), data: (500, 40) @ (40, 19) |-- (250, 231), data: True |-- (250, 229), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1360 - Time: 0.917 Solver_block: 200 / 1360 - Time: 0.729 Solver_block: 300 / 1360 - Time: 0.724 Solver_block: 400 / 1360 - Time: 0.734 Solver_block: 500 / 1360 - Time: 0.732 Solver_block: 600 / 1360 - Time: 0.730 Solver_block: 700 / 1360 - Time: 0.729 Solver_block: 800 / 1360 - Time: 0.732 Solver_block: 900 / 1360 - Time: 0.730 Solver_block: 1000 / 1360 - Time: 0.733 Solver_block: 1100 / 1360 - Time: 0.730 Solver_block: 1200 / 1360 - Time: 0.729 Solver_block: 1300 / 1360 - Time: 0.730 Solver_block: 1360 / 1360 - Time: 0.491 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 10.447 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4455 Number of blocks in projector: 4455 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: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 968 / 968 (1) 453 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 449 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 449 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 517 Use submatrix version of eigh solver. (1) Block: 517 / 517 (2) Block: 250 / 517 (2) 239 eigenvectors found. (2) Block: 517 / 517 (2) 256 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4455, 4357), data: False |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (517, 506), data: False |-- (517, 506), data: False |-- (517, 11), data: (517, 22) @ (22, 11) |-- (267, 256), data: True |-- (250, 239), data: True |-- (968, 946), data: False |-- (968, 19), data: (968, 41) @ (41, 19) |-- (468, 449), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (968, 946), data: False |-- (968, 19), data: (968, 41) @ (41, 19) |-- (468, 449), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (968, 947), data: False |-- (968, 15), data: (968, 36) @ (36, 15) |-- (468, 453), data: True |-- (500, 479), data: False |-- (500, 19), data: (500, 40) @ (40, 19) |-- (250, 231), data: True |-- (250, 229), 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 10:12:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:12:00]------------------------- 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): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.587107470599081 0.000000000000000 0.000000000000000 b 0.000000000000000 12.458293680000004 0.000000000000000 c -1.153467786399875 0.000000000000000 7.695879903327213 Atomic positions (fractional): 1 I 0.86505982427933 0.77552602591563 0.92200863911646 126.904 2 I 0.13494017572067 0.27552602591563 0.57799136088354 126.904 3 I 0.13494017572067 0.22447397408437 0.07799136088354 126.904 4 I 0.86505982427933 0.72447397408437 0.42200863911646 126.904 5 I 0.76766320569853 0.98752314492865 0.58064402516563 126.904 6 I 0.23233679430147 0.48752314492865 0.91935597483437 126.904 7 I 0.23233679430147 0.01247685507135 0.41935597483437 126.904 8 I 0.76766320569853 0.51247685507135 0.08064402516563 126.904 9 I 0.62457115653564 0.25434159950604 0.56610211191571 126.904 10 I 0.37542884346436 0.75434159950604 0.93389788808429 126.904 11 I 0.37542884346436 0.74565840049396 0.43389788808429 126.904 12 I 0.62457115653564 0.24565840049396 0.06610211191571 126.904 13 I 0.63163189246049 0.71782512742611 0.63593297765557 126.904 14 I 0.36836810753951 0.21782512742611 0.86406702234443 126.904 15 I 0.36836810753951 0.28217487257389 0.36406702234443 126.904 16 I 0.63163189246049 0.78217487257389 0.13593297765557 126.904 17 I 0.86178858289568 0.22736444649408 0.87914544218284 126.904 18 I 0.13821141710432 0.72736444649408 0.62085455781716 126.904 19 I 0.13821141710432 0.77263555350592 0.12085455781716 126.904 20 I 0.86178858289568 0.27263555350592 0.37914544218284 126.904 21 I 0.97755327865975 0.00611700659398 0.23674979648015 126.904 22 I 0.02244672134025 0.50611700659398 0.26325020351985 126.904 23 I 0.02244672134025 0.99388299340602 0.76325020351985 126.904 24 I 0.97755327865975 0.49388299340602 0.73674979648015 126.904 25 I 0.55021121467352 0.99550139761563 0.77343326951965 126.904 26 I 0.44978878532648 0.49550139761563 0.72656673048035 126.904 27 I 0.44978878532648 0.00449860238437 0.22656673048035 126.904 28 I 0.55021121467352 0.50449860238437 0.27343326951965 126.904 29 Nb 0.70653782512087 0.11120158286544 0.84226088956652 92.906 30 Nb 0.29346217487913 0.61120158286544 0.65773911043348 92.906 31 Nb 0.29346217487913 0.88879841713456 0.15773911043348 92.906 32 Nb 0.70653782512087 0.38879841713456 0.34226088956652 92.906 33 Nb 0.70840194033032 0.88874973528401 0.86943398352370 92.906 34 Nb 0.29159805966968 0.38874973528401 0.63056601647630 92.906 35 Nb 0.29159805966968 0.11125026471599 0.13056601647630 92.906 36 Nb 0.70840194033032 0.61125026471599 0.36943398352370 92.906 37 Nb 0.86261283659300 0.00193235369900 0.91697815856770 92.906 38 Nb 0.13738716340700 0.50193235369900 0.58302184143230 92.906 39 Nb 0.13738716340700 0.99806764630100 0.08302184143230 92.906 40 Nb 0.86261283659300 0.49806764630100 0.41697815856769 92.906 41 S 0.75384404358593 0.01252295653466 0.10728173078110 32.065 42 S 0.24615595641407 0.51252295653466 0.39271826921890 32.065 43 S 0.24615595641407 0.98747704346534 0.89271826921890 32.065 44 S 0.75384404358593 0.48747704346534 0.60728173078110 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.587107470599081 0.000000000000000 0.000000000000000 b 0.000000000000000 12.458293680000004 0.000000000000000 c -2.306935572799750 0.000000000000000 15.391759806654425 Atomic positions (fractional): 1 I 0.86505982427933 0.77552602591563 0.46100431955823 126.904 > 1 2 I 0.86505982427933 0.77552602591563 0.96100431955823 126.904 > 1 3 I 0.13494017572067 0.27552602591563 0.28899568044177 126.904 > 3 4 I 0.13494017572067 0.27552602591563 0.78899568044177 126.904 > 3 5 I 0.13494017572067 0.22447397408437 0.03899568044177 126.904 > 5 6 I 0.13494017572067 0.22447397408437 0.53899568044177 126.904 > 5 7 I 0.86505982427933 0.72447397408437 0.21100431955823 126.904 > 7 8 I 0.86505982427933 0.72447397408437 0.71100431955823 126.904 > 7 9 I 0.76766320569853 0.98752314492865 0.29032201258281 126.904 > 9 10 I 0.76766320569853 0.98752314492865 0.79032201258281 126.904 > 9 11 I 0.23233679430147 0.48752314492865 0.45967798741719 126.904 > 11 12 I 0.23233679430147 0.48752314492865 0.95967798741719 126.904 > 11 13 I 0.23233679430147 0.01247685507135 0.20967798741719 126.904 > 13 14 I 0.23233679430147 0.01247685507135 0.70967798741719 126.904 > 13 15 I 0.76766320569853 0.51247685507135 0.04032201258281 126.904 > 15 16 I 0.76766320569853 0.51247685507135 0.54032201258281 126.904 > 15 17 I 0.62457115653564 0.25434159950604 0.28305105595785 126.904 > 17 18 I 0.62457115653564 0.25434159950604 0.78305105595785 126.904 > 17 19 I 0.37542884346436 0.75434159950604 0.46694894404215 126.904 > 19 20 I 0.37542884346436 0.75434159950604 0.96694894404215 126.904 > 19 21 I 0.37542884346436 0.74565840049396 0.21694894404215 126.904 > 21 22 I 0.37542884346436 0.74565840049396 0.71694894404215 126.904 > 21 23 I 0.62457115653564 0.24565840049396 0.03305105595785 126.904 > 23 24 I 0.62457115653564 0.24565840049396 0.53305105595785 126.904 > 23 25 I 0.63163189246049 0.71782512742611 0.31796648882778 126.904 > 25 26 I 0.63163189246049 0.71782512742611 0.81796648882778 126.904 > 25 27 I 0.36836810753951 0.21782512742611 0.43203351117222 126.904 > 27 28 I 0.36836810753951 0.21782512742611 0.93203351117222 126.904 > 27 29 I 0.36836810753951 0.28217487257389 0.18203351117222 126.904 > 29 30 I 0.36836810753951 0.28217487257389 0.68203351117222 126.904 > 29 31 I 0.63163189246049 0.78217487257389 0.06796648882778 126.904 > 31 32 I 0.63163189246049 0.78217487257389 0.56796648882778 126.904 > 31 33 I 0.86178858289568 0.22736444649408 0.43957272109142 126.904 > 33 34 I 0.86178858289568 0.22736444649408 0.93957272109142 126.904 > 33 35 I 0.13821141710432 0.72736444649408 0.31042727890858 126.904 > 35 36 I 0.13821141710432 0.72736444649408 0.81042727890858 126.904 > 35 37 I 0.13821141710432 0.77263555350592 0.06042727890858 126.904 > 37 38 I 0.13821141710432 0.77263555350592 0.56042727890858 126.904 > 37 39 I 0.86178858289568 0.27263555350592 0.18957272109142 126.904 > 39 40 I 0.86178858289568 0.27263555350592 0.68957272109142 126.904 > 39 41 I 0.97755327865975 0.00611700659398 0.11837489824007 126.904 > 41 42 I 0.97755327865975 0.00611700659398 0.61837489824007 126.904 > 41 43 I 0.02244672134025 0.50611700659398 0.13162510175993 126.904 > 43 44 I 0.02244672134025 0.50611700659398 0.63162510175993 126.904 > 43 45 I 0.02244672134025 0.99388299340602 0.38162510175993 126.904 > 45 46 I 0.02244672134025 0.99388299340602 0.88162510175993 126.904 > 45 47 I 0.97755327865975 0.49388299340602 0.36837489824007 126.904 > 47 48 I 0.97755327865975 0.49388299340602 0.86837489824007 126.904 > 47 49 I 0.55021121467352 0.99550139761563 0.38671663475983 126.904 > 49 50 I 0.55021121467352 0.99550139761563 0.88671663475983 126.904 > 49 51 I 0.44978878532648 0.49550139761563 0.36328336524017 126.904 > 51 52 I 0.44978878532648 0.49550139761563 0.86328336524017 126.904 > 51 53 I 0.44978878532648 0.00449860238437 0.11328336524017 126.904 > 53 54 I 0.44978878532648 0.00449860238437 0.61328336524017 126.904 > 53 55 I 0.55021121467352 0.50449860238437 0.13671663475983 126.904 > 55 56 I 0.55021121467352 0.50449860238437 0.63671663475983 126.904 > 55 57 Nb 0.70653782512087 0.11120158286544 0.42113044478326 92.906 > 57 58 Nb 0.70653782512087 0.11120158286544 0.92113044478326 92.906 > 57 59 Nb 0.29346217487913 0.61120158286544 0.32886955521674 92.906 > 59 60 Nb 0.29346217487913 0.61120158286544 0.82886955521674 92.906 > 59 61 Nb 0.29346217487913 0.88879841713456 0.07886955521674 92.906 > 61 62 Nb 0.29346217487913 0.88879841713456 0.57886955521674 92.906 > 61 63 Nb 0.70653782512087 0.38879841713456 0.17113044478326 92.906 > 63 64 Nb 0.70653782512087 0.38879841713456 0.67113044478326 92.906 > 63 65 Nb 0.70840194033032 0.88874973528401 0.43471699176185 92.906 > 65 66 Nb 0.70840194033032 0.88874973528401 0.93471699176185 92.906 > 65 67 Nb 0.29159805966968 0.38874973528401 0.31528300823815 92.906 > 67 68 Nb 0.29159805966968 0.38874973528401 0.81528300823815 92.906 > 67 69 Nb 0.29159805966968 0.11125026471599 0.06528300823815 92.906 > 69 70 Nb 0.29159805966968 0.11125026471599 0.56528300823815 92.906 > 69 71 Nb 0.70840194033032 0.61125026471599 0.18471699176185 92.906 > 71 72 Nb 0.70840194033032 0.61125026471599 0.68471699176185 92.906 > 71 73 Nb 0.86261283659300 0.00193235369900 0.45848907928385 92.906 > 73 74 Nb 0.86261283659300 0.00193235369900 0.95848907928385 92.906 > 73 75 Nb 0.13738716340700 0.50193235369900 0.29151092071615 92.906 > 75 76 Nb 0.13738716340700 0.50193235369900 0.79151092071615 92.906 > 75 77 Nb 0.13738716340700 0.99806764630100 0.04151092071615 92.906 > 77 78 Nb 0.13738716340700 0.99806764630100 0.54151092071615 92.906 > 77 79 Nb 0.86261283659300 0.49806764630100 0.20848907928385 92.906 > 79 80 Nb 0.86261283659300 0.49806764630100 0.70848907928385 92.906 > 79 81 S 0.75384404358593 0.01252295653466 0.05364086539055 32.065 > 81 82 S 0.75384404358593 0.01252295653466 0.55364086539055 32.065 > 81 83 S 0.24615595641407 0.51252295653466 0.19635913460945 32.065 > 83 84 S 0.24615595641407 0.51252295653466 0.69635913460945 32.065 > 83 85 S 0.24615595641407 0.98747704346534 0.44635913460945 32.065 > 85 86 S 0.24615595641407 0.98747704346534 0.94635913460945 32.065 > 85 87 S 0.75384404358593 0.48747704346534 0.30364086539055 32.065 > 87 88 S 0.75384404358593 0.48747704346534 0.80364086539055 32.065 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4304729 0.0000000 -0.2424591 0.0000000 9.6114379 0.0000000 -0.2424694 0.0000000 6.9218078 -------------------------- Born effective charges -------------------------- 1 I -0.5753479 0.2612564 -0.0760073 0.6783991 -1.7110616 0.2167283 -0.1548627 0.2574879 -0.1595370 2 I -0.5753479 -0.2612564 -0.0760073 -0.6783991 -1.7110616 -0.2167283 -0.1548627 -0.2574879 -0.1595370 3 I -0.5753479 0.2612564 -0.0760073 0.6783991 -1.7110616 0.2167283 -0.1548627 0.2574879 -0.1595370 4 I -0.5753479 -0.2612564 -0.0760073 -0.6783991 -1.7110616 -0.2167283 -0.1548627 -0.2574879 -0.1595370 5 I -0.3017473 -0.0255790 0.0501669 0.0092235 -0.1743265 0.0183709 0.0188162 0.0136086 -0.6902762 6 I -0.3017473 0.0255790 0.0501669 -0.0092235 -0.1743265 -0.0183709 0.0188162 -0.0136086 -0.6902762 7 I -0.3017473 -0.0255790 0.0501669 0.0092235 -0.1743265 0.0183709 0.0188162 0.0136086 -0.6902762 8 I -0.3017473 0.0255790 0.0501669 -0.0092235 -0.1743265 -0.0183709 0.0188162 -0.0136086 -0.6902762 9 I -0.5842529 -0.3748336 0.2893612 -0.5012397 -1.5479454 1.1776632 0.3363189 1.2528477 -1.2493078 10 I -0.5842529 0.3748336 0.2893612 0.5012397 -1.5479454 -1.1776632 0.3363189 -1.2528477 -1.2493078 11 I -0.5842529 -0.3748336 0.2893612 -0.5012397 -1.5479454 1.1776632 0.3363189 1.2528477 -1.2493078 12 I -0.5842529 0.3748336 0.2893612 0.5012397 -1.5479454 -1.1776632 0.3363189 -1.2528477 -1.2493078 13 I -0.6158521 0.3262687 0.4001463 0.3709462 -1.6017763 -1.2424407 0.3608946 -1.1981166 -1.3844869 14 I -0.6158521 -0.3262687 0.4001463 -0.3709462 -1.6017763 1.2424407 0.3608946 1.1981166 -1.3844869 15 I -0.6158521 0.3262687 0.4001463 0.3709462 -1.6017763 -1.2424407 0.3608946 -1.1981166 -1.3844869 16 I -0.6158521 -0.3262687 0.4001463 -0.3709462 -1.6017763 1.2424407 0.3608946 1.1981166 -1.3844869 17 I -0.5304426 -0.3221631 -0.0410054 -0.6732793 -1.6106951 -0.1268888 -0.1055431 -0.1035094 -0.1253101 18 I -0.5304426 0.3221631 -0.0410054 0.6732793 -1.6106951 0.1268888 -0.1055431 0.1035094 -0.1253101 19 I -0.5304426 -0.3221631 -0.0410054 -0.6732793 -1.6106951 -0.1268888 -0.1055431 -0.1035094 -0.1253101 20 I -0.5304426 0.3221631 -0.0410054 0.6732793 -1.6106951 0.1268888 -0.1055431 0.1035094 -0.1253101 21 I -2.0060692 0.0559812 -0.2497329 -0.0436679 -0.2461047 -0.0523805 -0.2887690 0.0138552 -0.8003445 22 I -2.0060692 -0.0559812 -0.2497329 0.0436679 -0.2461047 0.0523805 -0.2887690 -0.0138552 -0.8003445 23 I -2.0060692 0.0559812 -0.2497329 -0.0436679 -0.2461047 -0.0523805 -0.2887690 0.0138552 -0.8003445 24 I -2.0060692 -0.0559812 -0.2497329 0.0436679 -0.2461047 0.0523805 -0.2887690 -0.0138552 -0.8003445 25 I -1.6478709 0.0087191 -0.1667567 0.0246999 -0.5835451 0.1047445 -0.1019326 -0.0227589 -0.6365943 26 I -1.6478709 -0.0087191 -0.1667567 -0.0246999 -0.5835451 -0.1047445 -0.1019326 0.0227589 -0.6365943 27 I -1.6478709 0.0087191 -0.1667567 0.0246999 -0.5835451 0.1047445 -0.1019326 -0.0227589 -0.6365943 28 I -1.6478709 -0.0087191 -0.1667567 -0.0246999 -0.5835451 -0.1047445 -0.1019326 0.0227589 -0.6365943 29 Nb 2.3978113 0.3460508 0.2853919 -0.0757984 2.7576763 -0.6762378 -0.1300481 0.3377917 2.1862089 30 Nb 2.3978113 -0.3460508 0.2853919 0.0757984 2.7576763 0.6762378 -0.1300481 -0.3377917 2.1862089 31 Nb 2.3978113 0.3460508 0.2853919 -0.0757984 2.7576763 -0.6762378 -0.1300481 0.3377917 2.1862089 32 Nb 2.3978113 -0.3460508 0.2853919 0.0757984 2.7576763 0.6762378 -0.1300481 -0.3377917 2.1862089 33 Nb 2.3799100 -0.3381684 0.3813136 0.0963692 2.7698581 0.5363616 -0.1670867 -0.0878337 2.3369026 34 Nb 2.3799100 0.3381684 0.3813136 -0.0963692 2.7698581 -0.5363616 -0.1670867 0.0878337 2.3369026 35 Nb 2.3799100 -0.3381684 0.3813136 0.0963692 2.7698581 0.5363616 -0.1670867 -0.0878337 2.3369026 36 Nb 2.3799100 0.3381684 0.3813136 -0.0963692 2.7698581 -0.5363616 -0.1670867 0.0878337 2.3369026 37 Nb 3.0252596 -0.0020376 -0.7486662 0.0582830 3.4915346 -0.2574222 0.2093872 -0.1443610 1.3486369 38 Nb 3.0252596 0.0020376 -0.7486662 -0.0582830 3.4915346 0.2574222 0.2093872 0.1443610 1.3486369 39 Nb 3.0252596 -0.0020376 -0.7486662 0.0582830 3.4915346 -0.2574222 0.2093872 -0.1443610 1.3486369 40 Nb 3.0252596 0.0020376 -0.7486662 -0.0582830 3.4915346 0.2574222 0.2093872 0.1443610 1.3486369 41 S -1.5413981 -0.1269468 -0.1242114 -0.1674235 -1.5436142 0.1222498 0.0228252 0.0162055 -0.8258916 42 S -1.5413981 0.1269468 -0.1242114 0.1674235 -1.5436142 -0.1222498 0.0228252 -0.0162055 -0.8258916 43 S -1.5413981 -0.1269468 -0.1242114 -0.1674235 -1.5436142 0.1222498 0.0228252 0.0162055 -0.8258916 44 S -1.5413981 0.1269468 -0.1242114 0.1674235 -1.5436142 -0.1222498 0.0228252 -0.0162055 -0.8258916 ---------------------------------------------------------------------------- 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0015 0.0000 0.0099] [ 0.0015 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] [-0.0015 0.0000 0.0099] [ 0.0015 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0015 0.0000 0.0099] [ 0.0015 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] [-0.0015 0.0000 0.0099] [ 0.0015 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 57, 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] [-0.0015 0.0000 0.0099] [ 0.0015 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 81, 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] [-0.0015 0.0000 0.0099] [ 0.0015 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 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:12:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:12:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.587107470599081 0.000000000000000 0.000000000000000 b 0.000000000000000 12.458293680000004 0.000000000000000 c -1.153467786399875 0.000000000000000 7.695879903327213 Atomic positions (fractional): 1 I 0.86505982427933 0.77552602591563 0.92200863911646 126.904 2 I 0.13494017572067 0.27552602591563 0.57799136088354 126.904 3 I 0.13494017572067 0.22447397408437 0.07799136088354 126.904 4 I 0.86505982427933 0.72447397408437 0.42200863911646 126.904 5 I 0.76766320569853 0.98752314492865 0.58064402516563 126.904 6 I 0.23233679430147 0.48752314492865 0.91935597483437 126.904 7 I 0.23233679430147 0.01247685507135 0.41935597483437 126.904 8 I 0.76766320569853 0.51247685507135 0.08064402516563 126.904 9 I 0.62457115653564 0.25434159950604 0.56610211191571 126.904 10 I 0.37542884346436 0.75434159950604 0.93389788808429 126.904 11 I 0.37542884346436 0.74565840049396 0.43389788808429 126.904 12 I 0.62457115653564 0.24565840049396 0.06610211191571 126.904 13 I 0.63163189246049 0.71782512742611 0.63593297765557 126.904 14 I 0.36836810753951 0.21782512742611 0.86406702234443 126.904 15 I 0.36836810753951 0.28217487257389 0.36406702234443 126.904 16 I 0.63163189246049 0.78217487257389 0.13593297765557 126.904 17 I 0.86178858289568 0.22736444649408 0.87914544218284 126.904 18 I 0.13821141710432 0.72736444649408 0.62085455781716 126.904 19 I 0.13821141710432 0.77263555350592 0.12085455781716 126.904 20 I 0.86178858289568 0.27263555350592 0.37914544218284 126.904 21 I 0.97755327865975 0.00611700659398 0.23674979648015 126.904 22 I 0.02244672134025 0.50611700659398 0.26325020351985 126.904 23 I 0.02244672134025 0.99388299340602 0.76325020351985 126.904 24 I 0.97755327865975 0.49388299340602 0.73674979648015 126.904 25 I 0.55021121467352 0.99550139761563 0.77343326951965 126.904 26 I 0.44978878532648 0.49550139761563 0.72656673048035 126.904 27 I 0.44978878532648 0.00449860238437 0.22656673048035 126.904 28 I 0.55021121467352 0.50449860238437 0.27343326951965 126.904 29 Nb 0.70653782512087 0.11120158286544 0.84226088956652 92.906 30 Nb 0.29346217487913 0.61120158286544 0.65773911043348 92.906 31 Nb 0.29346217487913 0.88879841713456 0.15773911043348 92.906 32 Nb 0.70653782512087 0.38879841713456 0.34226088956652 92.906 33 Nb 0.70840194033032 0.88874973528401 0.86943398352370 92.906 34 Nb 0.29159805966968 0.38874973528401 0.63056601647630 92.906 35 Nb 0.29159805966968 0.11125026471599 0.13056601647630 92.906 36 Nb 0.70840194033032 0.61125026471599 0.36943398352370 92.906 37 Nb 0.86261283659300 0.00193235369900 0.91697815856770 92.906 38 Nb 0.13738716340700 0.50193235369900 0.58302184143230 92.906 39 Nb 0.13738716340700 0.99806764630100 0.08302184143230 92.906 40 Nb 0.86261283659300 0.49806764630100 0.41697815856769 92.906 41 S 0.75384404358593 0.01252295653466 0.10728173078110 32.065 42 S 0.24615595641407 0.51252295653466 0.39271826921890 32.065 43 S 0.24615595641407 0.98747704346534 0.89271826921890 32.065 44 S 0.75384404358593 0.48747704346534 0.60728173078110 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.587107470599081 0.000000000000000 0.000000000000000 b 0.000000000000000 12.458293680000004 0.000000000000000 c -2.306935572799750 0.000000000000000 15.391759806654425 Atomic positions (fractional): 1 I 0.86505982427933 0.77552602591563 0.46100431955823 126.904 > 1 2 I 0.86505982427933 0.77552602591563 0.96100431955823 126.904 > 1 3 I 0.13494017572067 0.27552602591563 0.28899568044177 126.904 > 3 4 I 0.13494017572067 0.27552602591563 0.78899568044177 126.904 > 3 5 I 0.13494017572067 0.22447397408437 0.03899568044177 126.904 > 5 6 I 0.13494017572067 0.22447397408437 0.53899568044177 126.904 > 5 7 I 0.86505982427933 0.72447397408437 0.21100431955823 126.904 > 7 8 I 0.86505982427933 0.72447397408437 0.71100431955823 126.904 > 7 9 I 0.76766320569853 0.98752314492865 0.29032201258281 126.904 > 9 10 I 0.76766320569853 0.98752314492865 0.79032201258281 126.904 > 9 11 I 0.23233679430147 0.48752314492865 0.45967798741719 126.904 > 11 12 I 0.23233679430147 0.48752314492865 0.95967798741719 126.904 > 11 13 I 0.23233679430147 0.01247685507135 0.20967798741719 126.904 > 13 14 I 0.23233679430147 0.01247685507135 0.70967798741719 126.904 > 13 15 I 0.76766320569853 0.51247685507135 0.04032201258281 126.904 > 15 16 I 0.76766320569853 0.51247685507135 0.54032201258281 126.904 > 15 17 I 0.62457115653564 0.25434159950604 0.28305105595785 126.904 > 17 18 I 0.62457115653564 0.25434159950604 0.78305105595785 126.904 > 17 19 I 0.37542884346436 0.75434159950604 0.46694894404215 126.904 > 19 20 I 0.37542884346436 0.75434159950604 0.96694894404215 126.904 > 19 21 I 0.37542884346436 0.74565840049396 0.21694894404215 126.904 > 21 22 I 0.37542884346436 0.74565840049396 0.71694894404215 126.904 > 21 23 I 0.62457115653564 0.24565840049396 0.03305105595785 126.904 > 23 24 I 0.62457115653564 0.24565840049396 0.53305105595785 126.904 > 23 25 I 0.63163189246049 0.71782512742611 0.31796648882778 126.904 > 25 26 I 0.63163189246049 0.71782512742611 0.81796648882778 126.904 > 25 27 I 0.36836810753951 0.21782512742611 0.43203351117222 126.904 > 27 28 I 0.36836810753951 0.21782512742611 0.93203351117222 126.904 > 27 29 I 0.36836810753951 0.28217487257389 0.18203351117222 126.904 > 29 30 I 0.36836810753951 0.28217487257389 0.68203351117222 126.904 > 29 31 I 0.63163189246049 0.78217487257389 0.06796648882778 126.904 > 31 32 I 0.63163189246049 0.78217487257389 0.56796648882778 126.904 > 31 33 I 0.86178858289568 0.22736444649408 0.43957272109142 126.904 > 33 34 I 0.86178858289568 0.22736444649408 0.93957272109142 126.904 > 33 35 I 0.13821141710432 0.72736444649408 0.31042727890858 126.904 > 35 36 I 0.13821141710432 0.72736444649408 0.81042727890858 126.904 > 35 37 I 0.13821141710432 0.77263555350592 0.06042727890858 126.904 > 37 38 I 0.13821141710432 0.77263555350592 0.56042727890858 126.904 > 37 39 I 0.86178858289568 0.27263555350592 0.18957272109142 126.904 > 39 40 I 0.86178858289568 0.27263555350592 0.68957272109142 126.904 > 39 41 I 0.97755327865975 0.00611700659398 0.11837489824007 126.904 > 41 42 I 0.97755327865975 0.00611700659398 0.61837489824007 126.904 > 41 43 I 0.02244672134025 0.50611700659398 0.13162510175993 126.904 > 43 44 I 0.02244672134025 0.50611700659398 0.63162510175993 126.904 > 43 45 I 0.02244672134025 0.99388299340602 0.38162510175993 126.904 > 45 46 I 0.02244672134025 0.99388299340602 0.88162510175993 126.904 > 45 47 I 0.97755327865975 0.49388299340602 0.36837489824007 126.904 > 47 48 I 0.97755327865975 0.49388299340602 0.86837489824007 126.904 > 47 49 I 0.55021121467352 0.99550139761563 0.38671663475983 126.904 > 49 50 I 0.55021121467352 0.99550139761563 0.88671663475983 126.904 > 49 51 I 0.44978878532648 0.49550139761563 0.36328336524017 126.904 > 51 52 I 0.44978878532648 0.49550139761563 0.86328336524017 126.904 > 51 53 I 0.44978878532648 0.00449860238437 0.11328336524017 126.904 > 53 54 I 0.44978878532648 0.00449860238437 0.61328336524017 126.904 > 53 55 I 0.55021121467352 0.50449860238437 0.13671663475983 126.904 > 55 56 I 0.55021121467352 0.50449860238437 0.63671663475983 126.904 > 55 57 Nb 0.70653782512087 0.11120158286544 0.42113044478326 92.906 > 57 58 Nb 0.70653782512087 0.11120158286544 0.92113044478326 92.906 > 57 59 Nb 0.29346217487913 0.61120158286544 0.32886955521674 92.906 > 59 60 Nb 0.29346217487913 0.61120158286544 0.82886955521674 92.906 > 59 61 Nb 0.29346217487913 0.88879841713456 0.07886955521674 92.906 > 61 62 Nb 0.29346217487913 0.88879841713456 0.57886955521674 92.906 > 61 63 Nb 0.70653782512087 0.38879841713456 0.17113044478326 92.906 > 63 64 Nb 0.70653782512087 0.38879841713456 0.67113044478326 92.906 > 63 65 Nb 0.70840194033032 0.88874973528401 0.43471699176185 92.906 > 65 66 Nb 0.70840194033032 0.88874973528401 0.93471699176185 92.906 > 65 67 Nb 0.29159805966968 0.38874973528401 0.31528300823815 92.906 > 67 68 Nb 0.29159805966968 0.38874973528401 0.81528300823815 92.906 > 67 69 Nb 0.29159805966968 0.11125026471599 0.06528300823815 92.906 > 69 70 Nb 0.29159805966968 0.11125026471599 0.56528300823815 92.906 > 69 71 Nb 0.70840194033032 0.61125026471599 0.18471699176185 92.906 > 71 72 Nb 0.70840194033032 0.61125026471599 0.68471699176185 92.906 > 71 73 Nb 0.86261283659300 0.00193235369900 0.45848907928385 92.906 > 73 74 Nb 0.86261283659300 0.00193235369900 0.95848907928385 92.906 > 73 75 Nb 0.13738716340700 0.50193235369900 0.29151092071615 92.906 > 75 76 Nb 0.13738716340700 0.50193235369900 0.79151092071615 92.906 > 75 77 Nb 0.13738716340700 0.99806764630100 0.04151092071615 92.906 > 77 78 Nb 0.13738716340700 0.99806764630100 0.54151092071615 92.906 > 77 79 Nb 0.86261283659300 0.49806764630100 0.20848907928385 92.906 > 79 80 Nb 0.86261283659300 0.49806764630100 0.70848907928385 92.906 > 79 81 S 0.75384404358593 0.01252295653466 0.05364086539055 32.065 > 81 82 S 0.75384404358593 0.01252295653466 0.55364086539055 32.065 > 81 83 S 0.24615595641407 0.51252295653466 0.19635913460945 32.065 > 83 84 S 0.24615595641407 0.51252295653466 0.69635913460945 32.065 > 83 85 S 0.24615595641407 0.98747704346534 0.44635913460945 32.065 > 85 86 S 0.24615595641407 0.98747704346534 0.94635913460945 32.065 > 85 87 S 0.75384404358593 0.48747704346534 0.30364086539055 32.065 > 87 88 S 0.75384404358593 0.48747704346534 0.80364086539055 32.065 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4304729 0.0000000 -0.2424591 0.0000000 9.6114379 0.0000000 -0.2424694 0.0000000 6.9218078 -------------------------- Born effective charges -------------------------- 1 I -0.5753479 0.2612564 -0.0760073 0.6783991 -1.7110616 0.2167283 -0.1548627 0.2574879 -0.1595370 2 I -0.5753479 -0.2612564 -0.0760073 -0.6783991 -1.7110616 -0.2167283 -0.1548627 -0.2574879 -0.1595370 3 I -0.5753479 0.2612564 -0.0760073 0.6783991 -1.7110616 0.2167283 -0.1548627 0.2574879 -0.1595370 4 I -0.5753479 -0.2612564 -0.0760073 -0.6783991 -1.7110616 -0.2167283 -0.1548627 -0.2574879 -0.1595370 5 I -0.3017473 -0.0255790 0.0501669 0.0092235 -0.1743265 0.0183709 0.0188162 0.0136086 -0.6902762 6 I -0.3017473 0.0255790 0.0501669 -0.0092235 -0.1743265 -0.0183709 0.0188162 -0.0136086 -0.6902762 7 I -0.3017473 -0.0255790 0.0501669 0.0092235 -0.1743265 0.0183709 0.0188162 0.0136086 -0.6902762 8 I -0.3017473 0.0255790 0.0501669 -0.0092235 -0.1743265 -0.0183709 0.0188162 -0.0136086 -0.6902762 9 I -0.5842529 -0.3748336 0.2893612 -0.5012397 -1.5479454 1.1776632 0.3363189 1.2528477 -1.2493078 10 I -0.5842529 0.3748336 0.2893612 0.5012397 -1.5479454 -1.1776632 0.3363189 -1.2528477 -1.2493078 11 I -0.5842529 -0.3748336 0.2893612 -0.5012397 -1.5479454 1.1776632 0.3363189 1.2528477 -1.2493078 12 I -0.5842529 0.3748336 0.2893612 0.5012397 -1.5479454 -1.1776632 0.3363189 -1.2528477 -1.2493078 13 I -0.6158521 0.3262687 0.4001463 0.3709462 -1.6017763 -1.2424407 0.3608946 -1.1981166 -1.3844869 14 I -0.6158521 -0.3262687 0.4001463 -0.3709462 -1.6017763 1.2424407 0.3608946 1.1981166 -1.3844869 15 I -0.6158521 0.3262687 0.4001463 0.3709462 -1.6017763 -1.2424407 0.3608946 -1.1981166 -1.3844869 16 I -0.6158521 -0.3262687 0.4001463 -0.3709462 -1.6017763 1.2424407 0.3608946 1.1981166 -1.3844869 17 I -0.5304426 -0.3221631 -0.0410054 -0.6732793 -1.6106951 -0.1268888 -0.1055431 -0.1035094 -0.1253101 18 I -0.5304426 0.3221631 -0.0410054 0.6732793 -1.6106951 0.1268888 -0.1055431 0.1035094 -0.1253101 19 I -0.5304426 -0.3221631 -0.0410054 -0.6732793 -1.6106951 -0.1268888 -0.1055431 -0.1035094 -0.1253101 20 I -0.5304426 0.3221631 -0.0410054 0.6732793 -1.6106951 0.1268888 -0.1055431 0.1035094 -0.1253101 21 I -2.0060692 0.0559812 -0.2497329 -0.0436679 -0.2461047 -0.0523805 -0.2887690 0.0138552 -0.8003445 22 I -2.0060692 -0.0559812 -0.2497329 0.0436679 -0.2461047 0.0523805 -0.2887690 -0.0138552 -0.8003445 23 I -2.0060692 0.0559812 -0.2497329 -0.0436679 -0.2461047 -0.0523805 -0.2887690 0.0138552 -0.8003445 24 I -2.0060692 -0.0559812 -0.2497329 0.0436679 -0.2461047 0.0523805 -0.2887690 -0.0138552 -0.8003445 25 I -1.6478709 0.0087191 -0.1667567 0.0246999 -0.5835451 0.1047445 -0.1019326 -0.0227589 -0.6365943 26 I -1.6478709 -0.0087191 -0.1667567 -0.0246999 -0.5835451 -0.1047445 -0.1019326 0.0227589 -0.6365943 27 I -1.6478709 0.0087191 -0.1667567 0.0246999 -0.5835451 0.1047445 -0.1019326 -0.0227589 -0.6365943 28 I -1.6478709 -0.0087191 -0.1667567 -0.0246999 -0.5835451 -0.1047445 -0.1019326 0.0227589 -0.6365943 29 Nb 2.3978113 0.3460508 0.2853919 -0.0757984 2.7576763 -0.6762378 -0.1300481 0.3377917 2.1862089 30 Nb 2.3978113 -0.3460508 0.2853919 0.0757984 2.7576763 0.6762378 -0.1300481 -0.3377917 2.1862089 31 Nb 2.3978113 0.3460508 0.2853919 -0.0757984 2.7576763 -0.6762378 -0.1300481 0.3377917 2.1862089 32 Nb 2.3978113 -0.3460508 0.2853919 0.0757984 2.7576763 0.6762378 -0.1300481 -0.3377917 2.1862089 33 Nb 2.3799100 -0.3381684 0.3813136 0.0963692 2.7698581 0.5363616 -0.1670867 -0.0878337 2.3369026 34 Nb 2.3799100 0.3381684 0.3813136 -0.0963692 2.7698581 -0.5363616 -0.1670867 0.0878337 2.3369026 35 Nb 2.3799100 -0.3381684 0.3813136 0.0963692 2.7698581 0.5363616 -0.1670867 -0.0878337 2.3369026 36 Nb 2.3799100 0.3381684 0.3813136 -0.0963692 2.7698581 -0.5363616 -0.1670867 0.0878337 2.3369026 37 Nb 3.0252596 -0.0020376 -0.7486662 0.0582830 3.4915346 -0.2574222 0.2093872 -0.1443610 1.3486369 38 Nb 3.0252596 0.0020376 -0.7486662 -0.0582830 3.4915346 0.2574222 0.2093872 0.1443610 1.3486369 39 Nb 3.0252596 -0.0020376 -0.7486662 0.0582830 3.4915346 -0.2574222 0.2093872 -0.1443610 1.3486369 40 Nb 3.0252596 0.0020376 -0.7486662 -0.0582830 3.4915346 0.2574222 0.2093872 0.1443610 1.3486369 41 S -1.5413981 -0.1269468 -0.1242114 -0.1674235 -1.5436142 0.1222498 0.0228252 0.0162055 -0.8258916 42 S -1.5413981 0.1269468 -0.1242114 0.1674235 -1.5436142 -0.1222498 0.0228252 -0.0162055 -0.8258916 43 S -1.5413981 -0.1269468 -0.1242114 -0.1674235 -1.5436142 0.1222498 0.0228252 0.0162055 -0.8258916 44 S -1.5413981 0.1269468 -0.1242114 0.1674235 -1.5436142 -0.1222498 0.0228252 -0.0162055 -0.8258916 ---------------------------------------------------------------------------- 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 ... [ 3 4 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.36, Number of G-points: 303, Lambda: 0.11 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-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 0.215 ( 0.000 0.000 0.000) 0.000 0.401 ( 0.000 0.000 0.000) 0.000 0.403 ( 0.000 0.000 0.000) 0.000 0.541 ( 0.000 0.000 0.000) 0.000 0.759 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.567 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.251 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.305 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.457 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 5.848 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 7.232 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.487 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 7.592 ( 0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 0.000) 0.000 8.076 ( 0.000 0.000 0.000) 0.000 8.085 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000 8.176 ( 0.000 0.000 0.000) 0.000 8.203 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 0.000) 0.000 8.251 ( 0.000 0.000 0.000) 0.000 8.255 ( 0.000 0.000 0.000) 0.000 8.359 ( 0.000 0.000 0.000) 0.000 8.364 ( 0.000 0.000 0.000) 0.000 8.439 ( 0.000 0.000 0.000) 0.000 8.491 ( 0.000 0.000 0.000) 0.000 12.778 ( 0.000 0.000 0.000) 0.000 12.845 ( 0.000 0.000 0.000) 0.000 12.866 ( 0.000 0.000 0.000) 0.000 12.924 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.147 ( 7.125 0.000 -3.712) 8.034 0.187 ( 6.596 0.000 0.062) 6.596 0.212 ( 0.068 0.000 4.406) 4.406 0.299 ( -3.360 0.000 -0.929) 3.486 0.364 ( -2.230 0.000 -1.305) 2.584 0.413 ( 10.711 0.000 4.373) 11.570 0.486 ( -3.744 0.000 0.048) 3.745 0.740 ( -0.497 0.000 -0.658) 0.825 0.891 ( 0.994 0.000 0.876) 1.324 0.915 ( -6.921 0.000 -2.475) 7.351 0.930 ( 1.182 0.000 0.129) 1.189 1.073 ( 0.528 0.000 -0.469) 0.706 1.108 ( -0.794 0.000 0.009) 0.794 1.115 ( 2.359 0.000 -0.316) 2.380 1.127 ( 2.418 0.000 0.820) 2.554 1.194 ( 0.166 0.000 -0.787) 0.804 1.261 ( 3.523 0.000 0.745) 3.601 1.288 ( -1.792 0.000 -0.628) 1.899 1.343 ( -2.347 0.000 -0.097) 2.349 1.344 ( 0.010 0.000 -0.062) 0.062 1.380 ( -0.202 0.000 0.925) 0.946 1.405 ( -3.172 0.000 -0.034) 3.172 1.440 ( -0.134 0.000 0.073) 0.152 1.536 ( 0.620 0.000 0.298) 0.688 1.627 ( 1.071 0.000 1.912) 2.192 1.668 ( -0.455 0.000 -1.096) 1.187 1.692 ( -2.269 0.000 -0.366) 2.298 1.732 ( -0.101 0.000 -0.597) 0.605 1.734 ( 0.537 0.000 0.098) 0.546 1.771 ( -0.350 0.000 0.098) 0.364 1.789 ( 0.584 0.000 -0.222) 0.625 1.828 ( 0.000 0.000 -0.252) 0.252 1.874 ( -0.541 0.000 -0.181) 0.571 1.893 ( -2.335 0.000 -0.726) 2.445 1.945 ( 0.182 0.000 -1.440) 1.452 1.949 ( 0.419 0.000 1.352) 1.416 2.009 ( 1.415 0.000 -0.074) 1.417 2.087 ( 0.199 0.000 -0.000) 0.199 2.126 ( -0.323 0.000 -0.432) 0.540 2.146 ( 0.166 0.000 0.099) 0.193 2.152 ( -0.747 0.000 -0.338) 0.820 2.246 ( 2.904 0.000 0.809) 3.014 2.363 ( 0.468 0.000 1.112) 1.206 2.396 ( 1.397 0.000 0.458) 1.470 2.444 ( 0.087 0.000 -0.435) 0.444 2.462 ( -1.399 0.000 -0.233) 1.418 2.476 ( -0.183 0.000 0.009) 0.183 2.492 ( 0.397 0.000 -0.455) 0.604 2.536 ( 1.327 0.000 0.965) 1.641 2.564 ( 0.554 0.000 0.091) 0.561 2.588 ( -1.175 0.000 -0.665) 1.350 2.598 ( 0.298 0.000 -0.085) 0.310 2.608 ( -0.508 0.000 0.016) 0.509 2.620 ( 0.509 0.000 0.123) 0.524 2.677 ( -2.429 0.000 -0.276) 2.445 2.683 ( -0.203 0.000 -0.095) 0.224 2.752 ( -0.210 0.000 -0.197) 0.288 2.895 ( 1.755 0.000 0.157) 1.762 3.006 ( -0.248 0.000 -0.097) 0.266 3.029 ( -0.202 0.000 -0.084) 0.219 3.031 ( -0.492 0.000 -0.057) 0.495 3.050 ( 0.140 0.000 -0.068) 0.156 3.051 ( 0.047 0.000 0.059) 0.075 3.058 ( -0.049 0.000 -0.108) 0.118 3.114 ( 0.127 0.000 0.107) 0.166 3.142 ( -0.125 0.000 -0.037) 0.130 3.180 ( -0.142 0.000 -0.041) 0.147 3.226 ( -0.192 0.000 0.370) 0.417 3.246 ( 0.371 0.000 -0.524) 0.642 3.293 ( 0.071 0.000 0.009) 0.072 3.295 ( -0.035 0.000 -0.009) 0.036 3.299 ( 0.000 0.000 0.052) 0.052 3.392 ( 0.441 0.000 0.362) 0.571 3.417 ( -0.477 0.000 -0.367) 0.602 3.597 ( -0.107 0.000 -0.068) 0.127 3.606 ( 0.087 0.000 0.072) 0.113 3.785 ( 0.010 0.000 -0.071) 0.072 3.790 ( 0.109 0.000 0.151) 0.186 3.818 ( -0.004 0.000 0.041) 0.041 3.824 ( 0.113 0.000 -0.295) 0.316 4.103 ( -0.205 0.000 -0.134) 0.245 4.119 ( 0.168 0.000 0.113) 0.202 4.132 ( 0.479 0.000 -0.611) 0.776 4.148 ( -0.406 0.000 0.108) 0.420 4.482 ( 0.183 0.000 0.015) 0.184 4.496 ( -0.413 0.000 0.068) 0.418 4.556 ( -0.557 0.000 0.294) 0.630 4.567 ( 0.049 0.000 0.011) 0.050 4.596 ( -0.102 0.000 -0.016) 0.104 4.656 ( -0.712 0.000 -0.069) 0.716 4.734 ( 0.405 0.000 1.085) 1.158 4.795 ( 0.778 0.000 0.141) 0.791 5.220 ( -0.305 0.000 -0.147) 0.339 5.221 ( -0.121 0.000 -0.075) 0.142 5.255 ( 0.201 0.000 0.078) 0.215 5.288 ( -0.049 0.000 -0.019) 0.052 5.299 ( -0.083 0.000 -0.441) 0.448 5.309 ( 0.431 0.000 -0.028) 0.432 5.315 ( 0.215 0.000 -0.046) 0.220 5.321 ( 0.462 0.000 -1.841) 1.899 5.440 ( 0.362 0.000 -0.149) 0.391 5.453 ( -0.385 0.000 0.128) 0.406 5.628 ( 1.497 0.000 0.077) 1.499 5.670 ( -1.490 0.000 -0.084) 1.493 5.740 ( 1.052 0.000 0.396) 1.124 5.824 ( -1.508 0.000 -0.361) 1.551 5.987 ( -0.346 0.000 0.089) 0.358 6.033 ( 0.277 0.000 0.386) 0.475 7.209 ( -0.460 0.000 -0.049) 0.463 7.246 ( 0.493 0.000 0.050) 0.495 7.443 ( 1.546 0.000 0.367) 1.589 7.520 ( -0.371 0.000 0.096) 0.383 7.545 ( 0.365 0.000 -0.082) 0.374 7.568 ( -1.520 0.000 -0.405) 1.573 7.604 ( -0.641 0.000 0.754) 0.990 7.688 ( 0.479 0.000 0.336) 0.585 8.076 ( -0.027 0.000 0.075) 0.080 8.085 ( 0.031 0.000 -0.067) 0.074 8.150 ( 0.435 0.000 0.093) 0.445 8.181 ( 0.185 0.000 -0.149) 0.237 8.195 ( -0.491 0.000 -0.045) 0.493 8.221 ( -0.229 0.000 -0.200) 0.304 8.249 ( -0.069 0.000 -0.009) 0.070 8.262 ( 0.092 0.000 0.086) 0.126 8.375 ( 1.031 0.000 -0.083) 1.035 8.415 ( 0.449 0.000 1.079) 1.168 8.432 ( -0.515 0.000 -0.326) 0.609 8.477 ( -0.900 0.000 0.061) 0.903 12.795 ( 1.438 0.000 0.125) 1.444 12.830 ( -1.367 0.000 -0.485) 1.450 12.881 ( 1.199 0.000 0.035) 1.200 12.910 ( -1.188 0.000 -0.035) 1.189 ======================= Grid point 3 (3/30) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 0.000 12.022 0.000) 12.022 0.278 ( 0.000 12.104 0.000) 12.104 0.298 ( 0.000 6.029 0.000) 6.029 0.407 ( 0.000 10.104 0.000) 10.104 0.448 ( 0.000 3.565 0.000) 3.565 0.529 ( 0.000 14.866 0.000) 14.866 0.721 ( 0.000 11.691 0.000) 11.691 0.734 ( 0.000 -0.570 0.000) 0.570 0.771 ( 0.000 -11.229 0.000) 11.229 0.891 ( 0.000 3.412 0.000) 3.412 0.932 ( 0.000 -3.060 0.000) 3.060 0.978 ( 0.000 -3.856 0.000) 3.856 1.123 ( 0.000 3.254 0.000) 3.254 1.162 ( 0.000 1.728 0.000) 1.728 1.168 ( 0.000 -0.277 0.000) 0.277 1.227 ( 0.000 4.448 0.000) 4.448 1.254 ( 0.000 3.052 0.000) 3.052 1.293 ( 0.000 -1.573 0.000) 1.573 1.304 ( 0.000 -6.364 0.000) 6.364 1.316 ( 0.000 -2.785 0.000) 2.785 1.381 ( 0.000 -5.018 0.000) 5.018 1.395 ( 0.000 1.876 0.000) 1.876 1.466 ( 0.000 -2.199 0.000) 2.199 1.519 ( 0.000 -0.824 0.000) 0.824 1.568 ( 0.000 -6.111 0.000) 6.111 1.575 ( 0.000 -7.646 0.000) 7.646 1.631 ( 0.000 -0.279 0.000) 0.279 1.741 ( 0.000 -3.160 0.000) 3.160 1.757 ( 0.000 0.494 0.000) 0.494 1.762 ( 0.000 2.566 0.000) 2.566 1.817 ( 0.000 1.418 0.000) 1.418 1.838 ( 0.000 0.871 0.000) 0.871 1.920 ( 0.000 3.034 0.000) 3.034 1.945 ( 0.000 1.161 0.000) 1.161 1.955 ( 0.000 1.174 0.000) 1.174 1.972 ( 0.000 1.104 0.000) 1.104 2.011 ( 0.000 1.436 0.000) 1.436 2.091 ( 0.000 -0.716 0.000) 0.716 2.124 ( 0.000 -0.088 0.000) 0.088 2.128 ( 0.000 -0.668 0.000) 0.668 2.159 ( 0.000 -1.200 0.000) 1.200 2.181 ( 0.000 -0.938 0.000) 0.938 2.381 ( 0.000 0.876 0.000) 0.876 2.383 ( 0.000 2.337 0.000) 2.337 2.432 ( 0.000 -0.140 0.000) 0.140 2.437 ( 0.000 -1.819 0.000) 1.819 2.469 ( 0.000 -0.625 0.000) 0.625 2.523 ( 0.000 0.591 0.000) 0.591 2.534 ( 0.000 1.788 0.000) 1.788 2.543 ( 0.000 -0.623 0.000) 0.623 2.601 ( 0.000 -1.066 0.000) 1.066 2.602 ( 0.000 0.434 0.000) 0.434 2.612 ( 0.000 0.356 0.000) 0.356 2.632 ( 0.000 1.177 0.000) 1.177 2.678 ( 0.000 -0.793 0.000) 0.793 2.698 ( 0.000 -1.770 0.000) 1.770 2.757 ( 0.000 -0.320 0.000) 0.320 2.796 ( 0.000 -4.492 0.000) 4.492 3.015 ( 0.000 -0.054 0.000) 0.054 3.020 ( 0.000 -0.896 0.000) 0.896 3.042 ( 0.000 0.375 0.000) 0.375 3.047 ( 0.000 -0.097 0.000) 0.097 3.061 ( 0.000 0.371 0.000) 0.371 3.061 ( 0.000 0.003 0.000) 0.003 3.121 ( 0.000 0.889 0.000) 0.889 3.151 ( 0.000 0.590 0.000) 0.590 3.172 ( 0.000 -0.862 0.000) 0.862 3.192 ( 0.000 -1.272 0.000) 1.272 3.241 ( 0.000 0.406 0.000) 0.406 3.278 ( 0.000 -1.269 0.000) 1.269 3.296 ( 0.000 0.358 0.000) 0.358 3.300 ( 0.000 0.263 0.000) 0.263 3.439 ( 0.000 4.142 0.000) 4.142 3.462 ( 0.000 3.348 0.000) 3.348 3.596 ( 0.000 -0.945 0.000) 0.945 3.609 ( 0.000 -0.781 0.000) 0.781 3.784 ( 0.000 -0.346 0.000) 0.346 3.788 ( 0.000 -0.308 0.000) 0.308 3.808 ( 0.000 -0.473 0.000) 0.473 3.811 ( 0.000 -0.599 0.000) 0.599 4.114 ( 0.000 0.409 0.000) 0.409 4.121 ( 0.000 0.139 0.000) 0.139 4.126 ( 0.000 0.796 0.000) 0.796 4.152 ( 0.000 -0.153 0.000) 0.153 4.486 ( 0.000 0.569 0.000) 0.569 4.500 ( 0.000 -0.067 0.000) 0.067 4.553 ( 0.000 -0.969 0.000) 0.969 4.557 ( 0.000 -0.874 0.000) 0.874 4.653 ( 0.000 0.637 0.000) 0.637 4.668 ( 0.000 -0.154 0.000) 0.154 4.715 ( 0.000 1.668 0.000) 1.668 4.773 ( 0.000 -0.730 0.000) 0.730 5.223 ( 0.000 0.153 0.000) 0.153 5.229 ( 0.000 0.249 0.000) 0.249 5.261 ( 0.000 -0.804 0.000) 0.804 5.272 ( 0.000 -1.742 0.000) 1.742 5.287 ( 0.000 -0.022 0.000) 0.022 5.297 ( 0.000 -0.001 0.000) 0.001 5.333 ( 0.000 1.440 0.000) 1.440 5.347 ( 0.000 1.158 0.000) 1.158 5.468 ( 0.000 3.008 0.000) 3.008 5.591 ( 0.000 -1.853 0.000) 1.853 5.694 ( 0.000 0.627 0.000) 0.627 5.726 ( 0.000 -0.347 0.000) 0.347 5.740 ( 0.000 0.961 0.000) 0.961 5.813 ( 0.000 -1.687 0.000) 1.687 5.869 ( 0.000 2.003 0.000) 2.003 5.991 ( 0.000 -3.047 0.000) 3.047 7.244 ( 0.000 2.066 0.000) 2.066 7.322 ( 0.000 -0.023 0.000) 0.023 7.412 ( 0.000 -0.014 0.000) 0.014 7.484 ( 0.000 -0.878 0.000) 0.878 7.526 ( 0.000 -1.428 0.000) 1.428 7.535 ( 0.000 -0.098 0.000) 0.098 7.624 ( 0.000 1.783 0.000) 1.783 7.670 ( 0.000 -0.663 0.000) 0.663 8.078 ( 0.000 0.336 0.000) 0.336 8.117 ( 0.000 0.633 0.000) 0.633 8.127 ( 0.000 -1.378 0.000) 1.378 8.179 ( 0.000 -1.500 0.000) 1.500 8.196 ( 0.000 1.185 0.000) 1.185 8.233 ( 0.000 0.214 0.000) 0.214 8.252 ( 0.000 0.384 0.000) 0.384 8.262 ( 0.000 0.359 0.000) 0.359 8.357 ( 0.000 -0.164 0.000) 0.164 8.360 ( 0.000 -0.260 0.000) 0.260 8.445 ( 0.000 0.617 0.000) 0.617 8.482 ( 0.000 -0.809 0.000) 0.809 12.790 ( 0.000 1.154 0.000) 1.154 12.845 ( 0.000 -0.641 0.000) 0.641 12.865 ( 0.000 0.509 0.000) 0.509 12.913 ( 0.000 -1.013 0.000) 1.013 ======================= Grid point 4 (4/30) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 0.154 10.287 5.710) 11.766 0.310 ( 2.186 7.817 -0.640) 8.143 0.342 ( 3.013 6.784 -1.563) 7.586 0.408 ( -3.207 4.292 0.079) 5.358 0.437 ( 4.378 5.743 0.055) 7.222 0.532 ( -0.366 14.598 -0.123) 14.603 0.683 ( -1.721 -3.178 -0.319) 3.628 0.727 ( 1.719 13.948 0.758) 14.074 0.824 ( 1.993 -8.278 -0.047) 8.515 0.875 ( -2.178 -0.640 -2.837) 3.634 0.908 ( -1.233 2.917 1.067) 3.342 1.009 ( 1.608 -5.220 0.127) 5.463 1.110 ( -0.490 2.100 -0.205) 2.166 1.158 ( -1.065 3.121 0.883) 3.414 1.190 ( 1.650 1.626 -0.276) 2.333 1.225 ( 0.843 2.806 -1.198) 3.166 1.265 ( -1.337 -1.748 -0.825) 2.351 1.280 ( 0.937 -0.634 0.177) 1.145 1.300 ( -0.459 -5.820 0.320) 5.847 1.320 ( 0.590 -1.227 1.574) 2.081 1.358 ( -1.786 -3.000 -0.136) 3.494 1.378 ( -1.264 1.545 0.765) 2.137 1.465 ( -0.147 -1.007 -0.688) 1.228 1.500 ( -0.376 -2.962 0.203) 2.992 1.567 ( 0.316 -5.630 0.250) 5.645 1.582 ( -0.706 -6.962 0.296) 7.004 1.622 ( 0.254 -1.343 -0.065) 1.368 1.710 ( -2.086 -4.287 -1.465) 4.987 1.758 ( 0.130 1.997 0.265) 2.019 1.778 ( 0.753 0.582 0.212) 0.976 1.803 ( -0.648 2.226 -0.222) 2.329 1.840 ( 0.081 0.855 -0.009) 0.859 1.913 ( -0.354 3.483 0.013) 3.501 1.929 ( -1.231 2.908 -0.164) 3.162 1.957 ( 0.834 0.896 -0.557) 1.345 1.976 ( -0.034 1.209 0.416) 1.279 2.025 ( 0.948 1.099 0.076) 1.453 2.094 ( 0.219 -1.162 -0.077) 1.185 2.117 ( -0.218 -0.635 0.107) 0.680 2.135 ( -0.484 0.124 -0.784) 0.929 2.158 ( 0.678 0.582 -0.017) 0.894 2.227 ( 2.596 -1.705 1.008) 3.266 2.351 ( -1.700 -0.699 -0.460) 1.895 2.403 ( 1.093 -0.207 0.603) 1.266 2.421 ( -0.588 -1.317 -0.478) 1.519 2.466 ( 0.947 1.116 1.106) 1.835 2.473 ( 0.234 -0.269 0.001) 0.356 2.522 ( 0.345 1.655 -0.543) 1.775 2.539 ( 0.328 0.240 0.472) 0.623 2.549 ( 0.193 -0.779 0.123) 0.812 2.587 ( -0.812 -0.453 -0.611) 1.113 2.602 ( -0.163 0.409 -0.139) 0.462 2.607 ( -0.171 0.022 0.225) 0.283 2.635 ( 0.211 1.450 0.114) 1.470 2.651 ( -1.202 -1.569 0.072) 1.978 2.696 ( -0.344 0.481 -0.356) 0.690 2.748 ( -0.282 -0.415 -0.286) 0.577 2.825 ( 1.371 -5.312 0.184) 5.489 3.008 ( -0.352 -0.270 -0.117) 0.459 3.013 ( -0.393 -0.988 -0.215) 1.084 3.042 ( -0.162 0.808 0.072) 0.827 3.048 ( 0.169 -0.056 0.066) 0.190 3.055 ( -0.213 0.072 0.035) 0.227 3.065 ( 0.165 0.370 -0.046) 0.408 3.124 ( 0.170 0.943 0.088) 0.962 3.147 ( -0.225 0.491 -0.009) 0.540 3.170 ( -0.177 -0.715 -0.072) 0.740 3.202 ( 0.451 -2.368 0.101) 2.412 3.240 ( 0.015 0.350 -0.139) 0.377 3.279 ( 0.021 -1.354 0.111) 1.359 3.298 ( 0.061 0.334 -0.001) 0.340 3.300 ( -0.014 0.368 -0.021) 0.369 3.444 ( 0.425 3.986 0.133) 4.011 3.456 ( -0.502 3.537 -0.220) 3.579 3.597 ( 0.043 -1.102 0.016) 1.103 3.604 ( -0.176 -0.260 -0.171) 0.358 3.786 ( 0.083 -0.284 0.012) 0.296 3.787 ( -0.024 -0.460 0.037) 0.462 3.809 ( 0.151 -0.404 -0.202) 0.476 3.812 ( -0.079 -0.580 0.314) 0.665 4.113 ( -0.055 0.757 -0.110) 0.767 4.126 ( 0.146 0.388 0.002) 0.415 4.132 ( 0.505 0.180 -0.169) 0.562 4.147 ( -0.400 -0.104 0.082) 0.421 4.483 ( -0.163 0.065 0.065) 0.188 4.493 ( -0.467 -0.272 -0.033) 0.541 4.536 ( -0.227 -0.024 -0.053) 0.235 4.583 ( 1.316 -0.550 0.058) 1.427 4.625 ( -1.849 1.366 0.236) 2.311 4.653 ( -0.773 -0.303 -0.064) 0.833 4.735 ( 0.949 1.094 0.227) 1.467 4.789 ( 0.788 -0.684 0.135) 1.052 5.211 ( -0.371 0.255 -0.138) 0.471 5.234 ( -0.016 0.290 0.243) 0.379 5.262 ( 0.125 -1.091 0.396) 1.168 5.269 ( -0.396 -1.565 -0.427) 1.670 5.302 ( 1.087 0.477 0.149) 1.196 5.310 ( 0.598 0.360 -0.024) 0.698 5.334 ( 0.173 1.144 -0.237) 1.181 5.342 ( -0.377 1.313 -0.450) 1.439 5.482 ( 1.461 3.681 0.055) 3.961 5.548 ( -5.043 5.040 -0.961) 7.195 5.620 ( 0.903 -0.457 0.002) 1.012 5.665 ( -1.898 -0.513 -0.259) 1.983 5.766 ( 1.673 2.379 0.648) 2.980 5.842 ( -1.742 1.819 -0.439) 2.556 5.921 ( 2.647 -5.020 0.895) 5.745 5.978 ( -0.863 -3.998 -0.123) 4.092 7.243 ( -0.251 2.727 0.126) 2.741 7.279 ( -1.130 2.282 -0.365) 2.573 7.418 ( 1.042 -1.774 0.234) 2.071 7.475 ( -1.225 -3.323 -0.184) 3.546 7.552 ( 1.205 0.574 0.095) 1.338 7.572 ( 1.214 -0.876 0.438) 1.560 7.609 ( -0.948 1.684 -0.143) 1.938 7.668 ( 0.015 -1.355 -0.008) 1.355 8.084 ( 0.447 0.472 0.273) 0.705 8.103 ( -0.715 1.503 -0.240) 1.682 8.133 ( 0.458 -1.419 0.154) 1.499 8.173 ( -0.401 -1.676 -0.091) 1.726 8.198 ( 0.075 1.240 -0.073) 1.244 8.232 ( -0.052 0.585 -0.150) 0.606 8.247 ( -0.185 0.088 -0.135) 0.246 8.266 ( 0.115 0.199 0.082) 0.244 8.372 ( 0.977 -0.172 -0.018) 0.992 8.393 ( 1.619 -1.381 0.567) 2.203 8.434 ( -0.869 0.516 -0.196) 1.030 8.470 ( -0.837 -0.762 0.047) 1.133 12.807 ( 1.374 1.081 0.099) 1.751 12.838 ( -1.101 0.657 -0.201) 1.298 12.871 ( 0.998 -0.745 0.018) 1.245 12.899 ( -1.195 -1.016 -0.045) 1.570 ======================= Grid point 6 (5/30) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 -0.863 0.000) 0.863 0.370 ( 0.000 0.863 0.000) 0.863 0.489 ( 0.000 -0.238 0.000) 0.238 0.489 ( 0.000 0.238 0.000) 0.238 0.518 ( 0.000 -12.221 0.000) 12.221 0.518 ( 0.000 12.221 0.000) 12.221 0.713 ( 0.000 -1.114 0.000) 1.114 0.713 ( 0.000 1.114 0.000) 1.114 0.870 ( 0.000 -3.849 0.000) 3.849 0.870 ( 0.000 3.849 0.000) 3.849 1.051 ( 0.000 -0.944 0.000) 0.944 1.051 ( 0.000 0.944 0.000) 0.944 1.106 ( 0.000 -3.860 0.000) 3.860 1.106 ( 0.000 3.860 0.000) 3.860 1.200 ( 0.000 -0.271 0.000) 0.271 1.200 ( 0.000 0.271 0.000) 0.271 1.230 ( 0.000 -2.553 0.000) 2.553 1.230 ( 0.000 2.553 0.000) 2.553 1.292 ( 0.000 -2.240 0.000) 2.240 1.292 ( 0.000 2.240 0.000) 2.240 1.370 ( 0.000 -5.988 0.000) 5.988 1.370 ( 0.000 5.988 0.000) 5.988 1.442 ( 0.000 -3.933 0.000) 3.933 1.442 ( 0.000 3.933 0.000) 3.933 1.514 ( 0.000 -0.620 0.000) 0.620 1.514 ( 0.000 0.620 0.000) 0.620 1.671 ( 0.000 -3.325 0.000) 3.325 1.671 ( 0.000 3.325 0.000) 3.325 1.776 ( 0.000 -0.902 0.000) 0.902 1.776 ( 0.000 0.902 0.000) 0.902 1.843 ( 0.000 -0.841 0.000) 0.841 1.843 ( 0.000 0.841 0.000) 0.841 1.962 ( 0.000 -1.154 0.000) 1.154 1.962 ( 0.000 1.154 0.000) 1.154 1.978 ( 0.000 -0.605 0.000) 0.605 1.978 ( 0.000 0.605 0.000) 0.605 2.046 ( 0.000 -2.420 0.000) 2.420 2.046 ( 0.000 2.420 0.000) 2.420 2.129 ( 0.000 -1.076 0.000) 1.076 2.129 ( 0.000 1.076 0.000) 1.076 2.151 ( 0.000 -1.787 0.000) 1.787 2.151 ( 0.000 1.787 0.000) 1.787 2.397 ( 0.000 -0.227 0.000) 0.227 2.397 ( 0.000 0.227 0.000) 0.227 2.426 ( 0.000 -0.883 0.000) 0.883 2.426 ( 0.000 0.883 0.000) 0.883 2.507 ( 0.000 -3.125 0.000) 3.125 2.507 ( 0.000 3.125 0.000) 3.125 2.541 ( 0.000 -1.356 0.000) 1.356 2.541 ( 0.000 1.356 0.000) 1.356 2.596 ( 0.000 -0.892 0.000) 0.892 2.596 ( 0.000 0.892 0.000) 0.892 2.635 ( 0.000 -1.854 0.000) 1.854 2.635 ( 0.000 1.854 0.000) 1.854 2.665 ( 0.000 -1.191 0.000) 1.191 2.665 ( 0.000 1.191 0.000) 1.191 2.748 ( 0.000 -0.083 0.000) 0.083 2.748 ( 0.000 0.083 0.000) 0.083 3.011 ( 0.000 -0.062 0.000) 0.062 3.011 ( 0.000 0.062 0.000) 0.062 3.048 ( 0.000 -0.019 0.000) 0.019 3.048 ( 0.000 0.019 0.000) 0.019 3.062 ( 0.000 -0.155 0.000) 0.155 3.062 ( 0.000 0.155 0.000) 0.155 3.146 ( 0.000 -1.542 0.000) 1.542 3.146 ( 0.000 1.542 0.000) 1.542 3.167 ( 0.000 -0.977 0.000) 0.977 3.167 ( 0.000 0.977 0.000) 0.977 3.255 ( 0.000 -0.979 0.000) 0.979 3.255 ( 0.000 0.979 0.000) 0.979 3.302 ( 0.000 -0.123 0.000) 0.123 3.302 ( 0.000 0.123 0.000) 0.123 3.511 ( 0.000 -1.112 0.000) 1.112 3.511 ( 0.000 1.112 0.000) 1.112 3.577 ( 0.000 -1.024 0.000) 1.024 3.577 ( 0.000 1.024 0.000) 1.024 3.778 ( 0.000 -0.151 0.000) 0.151 3.778 ( 0.000 0.151 0.000) 0.151 3.807 ( 0.000 -0.112 0.000) 0.112 3.807 ( 0.000 0.112 0.000) 0.112 4.121 ( 0.000 -0.192 0.000) 0.192 4.121 ( 0.000 0.192 0.000) 0.192 4.144 ( 0.000 -0.711 0.000) 0.711 4.144 ( 0.000 0.711 0.000) 0.711 4.497 ( 0.000 -0.360 0.000) 0.360 4.497 ( 0.000 0.360 0.000) 0.360 4.542 ( 0.000 -0.219 0.000) 0.219 4.542 ( 0.000 0.219 0.000) 0.219 4.664 ( 0.000 -0.343 0.000) 0.343 4.664 ( 0.000 0.343 0.000) 0.343 4.750 ( 0.000 -1.543 0.000) 1.543 4.750 ( 0.000 1.543 0.000) 1.543 5.232 ( 0.000 -0.391 0.000) 0.391 5.232 ( 0.000 0.391 0.000) 0.391 5.247 ( 0.000 -0.041 0.000) 0.041 5.247 ( 0.000 0.041 0.000) 0.041 5.292 ( 0.000 -0.397 0.000) 0.397 5.292 ( 0.000 0.397 0.000) 0.397 5.355 ( 0.000 -0.441 0.000) 0.441 5.355 ( 0.000 0.441 0.000) 0.441 5.538 ( 0.000 -3.353 0.000) 3.353 5.538 ( 0.000 3.353 0.000) 3.353 5.710 ( 0.000 -0.958 0.000) 0.958 5.710 ( 0.000 0.958 0.000) 0.958 5.773 ( 0.000 -2.030 0.000) 2.030 5.773 ( 0.000 2.030 0.000) 2.030 5.924 ( 0.000 -3.310 0.000) 3.310 5.924 ( 0.000 3.310 0.000) 3.310 7.293 ( 0.000 -2.425 0.000) 2.425 7.293 ( 0.000 2.425 0.000) 2.425 7.441 ( 0.000 -2.517 0.000) 2.517 7.441 ( 0.000 2.517 0.000) 2.517 7.526 ( 0.000 -0.695 0.000) 0.695 7.526 ( 0.000 0.695 0.000) 0.695 7.653 ( 0.000 -1.118 0.000) 1.118 7.653 ( 0.000 1.118 0.000) 1.118 8.095 ( 0.000 -1.346 0.000) 1.346 8.095 ( 0.000 1.346 0.000) 1.346 8.143 ( 0.000 -1.686 0.000) 1.686 8.143 ( 0.000 1.686 0.000) 1.686 8.223 ( 0.000 -1.091 0.000) 1.091 8.223 ( 0.000 1.091 0.000) 1.091 8.263 ( 0.000 -0.315 0.000) 0.315 8.263 ( 0.000 0.315 0.000) 0.315 8.356 ( 0.000 -0.103 0.000) 0.103 8.356 ( 0.000 0.103 0.000) 0.103 8.462 ( 0.000 -1.047 0.000) 1.047 8.462 ( 0.000 1.047 0.000) 1.047 12.819 ( 0.000 -1.592 0.000) 1.592 12.819 ( 0.000 1.592 0.000) 1.592 12.888 ( 0.000 -1.399 0.000) 1.399 12.888 ( 0.000 1.399 0.000) 1.399 ======================= Grid point 8 (6/30) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 2.172 -0.618 1.399) 2.657 0.405 ( 2.172 0.618 1.399) 2.657 0.454 ( -1.842 -2.265 -1.225) 3.166 0.454 ( -1.842 2.265 -1.225) 3.166 0.576 ( 3.157 -6.565 3.174) 7.947 0.576 ( 3.157 6.565 3.174) 7.947 0.674 ( -2.656 -3.974 -2.317) 5.312 0.674 ( -2.656 3.974 -2.317) 5.312 0.893 ( 1.357 -3.512 -0.372) 3.783 0.893 ( 1.357 3.512 -0.372) 3.783 1.064 ( 1.159 -9.891 -0.969) 10.006 1.064 ( 1.159 9.891 -0.969) 10.006 1.115 ( 0.469 -6.566 -0.108) 6.583 1.115 ( 0.469 6.566 -0.108) 6.583 1.184 ( -0.855 -4.036 0.784) 4.199 1.184 ( -0.855 4.036 0.784) 4.199 1.224 ( -1.429 -3.020 1.204) 3.551 1.224 ( -1.429 3.020 1.204) 3.551 1.284 ( -0.343 -2.068 0.186) 2.104 1.284 ( -0.343 2.068 0.186) 2.104 1.376 ( 0.675 -4.923 -1.290) 5.134 1.376 ( 0.675 4.923 -1.290) 5.134 1.428 ( -0.721 -4.064 0.112) 4.129 1.428 ( -0.721 4.064 0.112) 4.129 1.517 ( 0.299 -1.083 1.109) 1.579 1.517 ( 0.299 1.083 1.109) 1.579 1.636 ( -1.945 -2.686 -1.468) 3.626 1.636 ( -1.945 2.686 -1.468) 3.626 1.781 ( 0.203 -0.419 0.335) 0.574 1.781 ( 0.203 0.419 0.335) 0.574 1.841 ( -0.071 -1.068 -0.065) 1.073 1.841 ( -0.071 1.068 -0.065) 1.073 1.966 ( 0.086 -0.578 -0.088) 0.591 1.966 ( 0.086 0.578 -0.088) 0.591 1.980 ( 0.223 -0.572 0.071) 0.619 1.980 ( 0.223 0.572 0.071) 0.619 2.049 ( 0.200 -1.944 0.079) 1.956 2.049 ( 0.200 1.944 0.079) 1.956 2.123 ( -0.330 -1.320 0.020) 1.361 2.123 ( -0.330 1.320 0.020) 1.361 2.187 ( 2.205 -2.098 0.229) 3.052 2.187 ( 2.205 2.098 0.229) 3.052 2.362 ( -2.297 -1.896 -0.890) 3.108 2.362 ( -2.297 1.896 -0.890) 3.108 2.442 ( 1.124 -1.811 0.480) 2.184 2.442 ( 1.124 1.811 0.480) 2.184 2.512 ( 0.142 -2.196 0.670) 2.300 2.512 ( 0.142 2.196 0.670) 2.300 2.540 ( -0.170 -0.799 0.030) 0.817 2.540 ( -0.170 0.799 0.030) 0.817 2.599 ( 0.204 -1.126 -0.046) 1.145 2.599 ( 0.204 1.126 -0.046) 1.145 2.622 ( -0.601 -1.216 -0.069) 1.358 2.622 ( -0.601 1.216 -0.069) 1.358 2.681 ( 0.784 -2.731 -0.299) 2.857 2.681 ( 0.784 2.731 -0.299) 2.857 2.745 ( -0.140 -1.136 -0.050) 1.145 2.745 ( -0.140 1.136 -0.050) 1.145 3.003 ( -0.465 -0.019 -0.156) 0.491 3.003 ( -0.465 0.019 -0.156) 0.491 3.048 ( 0.029 -0.093 0.114) 0.150 3.048 ( 0.029 0.093 0.114) 0.150 3.062 ( 0.031 -0.578 -0.000) 0.579 3.062 ( 0.031 0.578 -0.000) 0.579 3.150 ( 0.205 -1.371 0.197) 1.400 3.150 ( 0.205 1.371 0.197) 1.400 3.163 ( -0.227 -1.098 -0.213) 1.142 3.163 ( -0.227 1.098 -0.213) 1.142 3.254 ( -0.027 -1.023 0.005) 1.024 3.254 ( -0.027 1.023 0.005) 1.024 3.303 ( 0.034 -0.099 0.013) 0.105 3.303 ( 0.034 0.099 0.013) 0.105 3.510 ( -0.037 -0.907 -0.043) 0.909 3.510 ( -0.037 0.907 -0.043) 0.909 3.577 ( -0.022 -1.057 -0.081) 1.061 3.577 ( -0.022 1.057 -0.081) 1.061 3.778 ( 0.008 -0.081 0.044) 0.093 3.778 ( 0.008 0.081 0.044) 0.093 3.808 ( 0.061 -0.127 0.052) 0.150 3.808 ( 0.061 0.127 0.052) 0.150 4.125 ( 0.300 -0.374 -0.089) 0.488 4.125 ( 0.300 0.374 -0.089) 0.488 4.142 ( -0.172 -0.488 0.048) 0.519 4.142 ( -0.172 0.488 0.048) 0.519 4.486 ( -0.547 -0.312 0.029) 0.630 4.486 ( -0.547 0.312 0.029) 0.630 4.555 ( 0.660 -1.600 0.097) 1.733 4.555 ( 0.660 1.600 0.097) 1.733 4.645 ( -1.021 -0.637 -0.066) 1.205 4.645 ( -1.021 0.637 -0.066) 1.205 4.767 ( 0.823 -1.499 0.110) 1.714 4.767 ( 0.823 1.499 0.110) 1.714 5.228 ( -0.221 -1.123 -0.050) 1.146 5.228 ( -0.221 1.123 -0.050) 1.146 5.246 ( -0.061 -0.339 0.017) 0.344 5.246 ( -0.061 0.339 0.017) 0.344 5.309 ( 0.986 -0.235 0.143) 1.024 5.309 ( 0.986 0.235 0.143) 1.024 5.352 ( -0.166 -0.319 -0.163) 0.395 5.352 ( -0.166 0.319 -0.163) 0.395 5.555 ( 1.387 -2.811 0.030) 3.135 5.555 ( 1.387 2.811 0.030) 3.135 5.644 ( -3.246 -1.708 -0.522) 3.704 5.644 ( -3.246 1.708 -0.522) 3.704 5.828 ( 2.720 -3.773 0.974) 4.752 5.828 ( 2.720 3.773 0.974) 4.752 5.899 ( -1.866 -3.496 -0.484) 3.992 5.899 ( -1.866 3.496 -0.484) 3.992 7.294 ( 0.018 -1.492 0.053) 1.493 7.294 ( 0.018 1.492 0.053) 1.493 7.413 ( -1.170 -2.017 -0.204) 2.341 7.413 ( -1.170 2.017 -0.204) 2.341 7.561 ( 1.723 -0.392 0.226) 1.782 7.561 ( 1.723 0.392 0.226) 1.782 7.641 ( -0.790 -1.415 -0.131) 1.626 7.641 ( -0.790 1.415 -0.131) 1.626 8.103 ( 0.487 -1.366 0.240) 1.469 8.103 ( 0.487 1.366 0.240) 1.469 8.136 ( -0.439 -1.789 -0.188) 1.852 8.136 ( -0.439 1.789 -0.188) 1.852 8.223 ( 0.015 -1.068 -0.057) 1.070 8.223 ( 0.015 1.068 -0.057) 1.070 8.261 ( -0.050 -0.734 -0.069) 0.739 8.261 ( -0.050 0.734 -0.069) 0.739 8.374 ( 1.130 -0.474 0.154) 1.235 8.374 ( 1.130 0.474 0.154) 1.235 8.450 ( -0.821 -1.023 -0.028) 1.312 8.450 ( -0.821 1.023 -0.028) 1.312 12.833 ( 0.999 -1.270 0.047) 1.617 12.833 ( 0.999 1.270 0.047) 1.617 12.875 ( -0.970 -1.172 -0.068) 1.523 12.875 ( -0.970 1.172 -0.068) 1.523 ======================= Grid point 15 (7/30) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.155 ( 12.458 0.000 7.907) 14.755 0.295 ( -1.682 0.000 12.785) 12.896 0.436 ( -3.030 0.000 20.008) 20.236 0.552 ( -3.226 0.000 17.168) 17.468 0.600 ( -2.258 0.000 16.143) 16.300 0.643 ( -1.163 0.000 8.342) 8.423 0.678 ( -3.717 0.000 17.449) 17.841 0.762 ( -1.164 0.000 1.382) 1.807 0.891 ( -0.041 0.000 -2.762) 2.762 0.920 ( -0.199 0.000 3.530) 3.536 1.040 ( -2.163 0.000 3.826) 4.395 1.050 ( -0.203 0.000 -0.631) 0.663 1.079 ( -0.617 0.000 -0.107) 0.626 1.100 ( 1.982 0.000 2.398) 3.111 1.179 ( -0.216 0.000 4.079) 4.085 1.232 ( -2.918 0.000 3.076) 4.240 1.266 ( 0.490 0.000 3.914) 3.945 1.294 ( -0.632 0.000 -2.267) 2.354 1.330 ( 0.221 0.000 -1.079) 1.101 1.376 ( 1.362 0.000 -0.528) 1.461 1.393 ( -0.270 0.000 1.952) 1.971 1.459 ( 0.027 0.000 -0.115) 0.118 1.461 ( 0.183 0.000 1.357) 1.369 1.501 ( 0.821 0.000 -2.475) 2.607 1.607 ( 2.036 0.000 -1.422) 2.483 1.640 ( 0.117 0.000 -1.368) 1.373 1.688 ( 0.111 0.000 -5.342) 5.343 1.691 ( 0.186 0.000 -3.847) 3.852 1.721 ( -0.110 0.000 -2.205) 2.208 1.753 ( -0.048 0.000 -2.436) 2.436 1.780 ( -0.319 0.000 3.467) 3.482 1.826 ( -0.906 0.000 0.143) 0.917 1.874 ( 0.129 0.000 -4.372) 4.374 1.910 ( -0.458 0.000 1.910) 1.964 1.951 ( 0.755 0.000 -1.319) 1.520 1.965 ( -1.651 0.000 1.935) 2.544 1.979 ( -0.635 0.000 -1.326) 1.470 2.069 ( 0.532 0.000 -0.319) 0.620 2.119 ( -0.570 0.000 -1.052) 1.197 2.137 ( 0.245 0.000 -0.574) 0.625 2.155 ( -0.660 0.000 -1.237) 1.402 2.224 ( 0.777 0.000 0.703) 1.048 2.371 ( 1.837 0.000 1.664) 2.479 2.376 ( 1.009 0.000 0.361) 1.071 2.448 ( -0.122 0.000 0.548) 0.561 2.468 ( -0.079 0.000 -0.867) 0.870 2.485 ( -0.645 0.000 -0.146) 0.661 2.492 ( -0.792 0.000 0.466) 0.919 2.524 ( 1.301 0.000 0.942) 1.606 2.561 ( -0.047 0.000 0.643) 0.645 2.594 ( -0.057 0.000 -0.156) 0.166 2.605 ( 0.019 0.000 -0.541) 0.542 2.608 ( -0.901 0.000 0.085) 0.905 2.618 ( 0.028 0.000 0.022) 0.035 2.680 ( -0.038 0.000 -0.317) 0.319 2.711 ( -0.369 0.000 -0.836) 0.914 2.754 ( -0.405 0.000 -0.148) 0.431 2.845 ( 0.631 0.000 -1.199) 1.355 3.008 ( -0.171 0.000 -0.166) 0.238 3.028 ( -0.135 0.000 -0.375) 0.398 3.038 ( 0.065 0.000 -0.214) 0.224 3.045 ( -0.194 0.000 -0.024) 0.196 3.049 ( 0.106 0.000 -0.191) 0.219 3.058 ( -0.197 0.000 -0.098) 0.220 3.118 ( 0.109 0.000 0.514) 0.526 3.143 ( 0.045 0.000 -0.133) 0.140 3.172 ( 0.065 0.000 -0.860) 0.862 3.195 ( 0.301 0.000 -0.701) 0.763 3.248 ( -0.603 0.000 0.467) 0.763 3.295 ( 0.458 0.000 0.416) 0.619 3.323 ( -0.369 0.000 2.343) 2.372 3.324 ( -0.350 0.000 2.425) 2.451 3.370 ( 0.620 0.000 -1.411) 1.542 3.408 ( -0.256 0.000 -1.359) 1.382 3.585 ( -0.002 0.000 -1.340) 1.340 3.590 ( 0.392 0.000 -1.245) 1.306 3.809 ( -0.270 0.000 2.038) 2.056 3.815 ( -0.158 0.000 1.964) 1.971 3.822 ( -0.132 0.000 0.389) 0.411 3.905 ( -1.310 0.000 -0.192) 1.324 4.110 ( -0.412 0.000 0.162) 0.443 4.120 ( 0.283 0.000 0.415) 0.503 4.146 ( -1.484 0.000 -0.150) 1.492 4.150 ( -0.087 0.000 -0.286) 0.299 4.493 ( -0.154 0.000 1.135) 1.145 4.512 ( -0.092 0.000 0.804) 0.810 4.568 ( -0.001 0.000 0.073) 0.073 4.572 ( 0.612 0.000 0.544) 0.819 4.595 ( 0.024 0.000 -0.276) 0.277 4.662 ( -0.082 0.000 -0.783) 0.787 4.733 ( 2.701 0.000 -0.026) 2.701 4.777 ( 0.380 0.000 -0.288) 0.477 5.225 ( 0.895 0.000 -0.209) 0.919 5.228 ( -0.283 0.000 0.318) 0.426 5.253 ( 0.230 0.000 0.175) 0.289 5.280 ( -0.003 0.000 -0.513) 0.513 5.287 ( 0.175 0.000 -1.382) 1.393 5.301 ( -0.741 0.000 -0.526) 0.908 5.308 ( -0.189 0.000 -0.237) 0.303 5.321 ( -5.916 0.000 -0.889) 5.982 5.442 ( -0.237 0.000 0.597) 0.642 5.468 ( -0.033 0.000 1.002) 1.002 5.593 ( 0.308 0.000 -1.494) 1.526 5.666 ( 0.236 0.000 -1.880) 1.895 5.734 ( 0.433 0.000 0.894) 0.993 5.836 ( 4.370 0.000 -0.726) 4.429 5.844 ( -0.466 0.000 -0.272) 0.540 5.997 ( 0.439 0.000 -2.472) 2.511 7.239 ( -0.639 0.000 1.607) 1.729 7.249 ( 0.165 0.000 1.592) 1.600 7.434 ( 0.341 0.000 1.397) 1.438 7.481 ( 1.375 0.000 -1.190) 1.819 7.510 ( 0.352 0.000 -2.108) 2.137 7.551 ( 1.284 0.000 -1.190) 1.751 7.580 ( -0.476 0.000 -1.003) 1.110 7.654 ( 0.376 0.000 -1.984) 2.019 8.087 ( 0.007 0.000 0.993) 0.993 8.092 ( -0.247 0.000 0.714) 0.756 8.134 ( 0.225 0.000 -0.709) 0.744 8.176 ( -0.013 0.000 -1.313) 1.313 8.190 ( 0.145 0.000 -1.053) 1.063 8.209 ( -0.464 0.000 -1.340) 1.418 8.235 ( 0.059 0.000 -1.342) 1.343 8.243 ( 0.535 0.000 -1.262) 1.371 8.355 ( -0.110 0.000 -0.350) 0.367 8.367 ( 1.744 0.000 -0.357) 1.780 8.434 ( -0.184 0.000 -0.343) 0.389 8.482 ( 0.220 0.000 -0.802) 0.832 12.785 ( -0.005 0.000 0.659) 0.659 12.861 ( 0.107 0.000 -0.478) 0.489 12.881 ( -0.995 0.000 0.177) 1.011 12.921 ( 0.012 0.000 -0.307) 0.307 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 1.987 0.000 11.251) 11.425 0.418 ( 3.518 0.000 10.434) 11.011 0.457 ( 0.515 0.000 11.764) 11.776 0.521 ( -3.950 0.000 15.794) 16.281 0.592 ( -4.679 0.000 8.516) 9.716 0.597 ( -3.595 0.000 15.417) 15.831 0.636 ( -2.857 0.000 17.217) 17.452 0.763 ( 0.428 0.000 3.846) 3.869 0.890 ( -4.357 0.000 1.219) 4.524 0.896 ( 1.379 0.000 -4.125) 4.349 0.994 ( -0.530 0.000 7.991) 8.009 1.069 ( 1.442 0.000 0.257) 1.465 1.104 ( 2.135 0.000 -0.085) 2.137 1.160 ( 0.781 0.000 2.010) 2.157 1.163 ( -1.476 0.000 4.931) 5.147 1.220 ( 0.446 0.000 2.751) 2.787 1.279 ( 0.236 0.000 -0.847) 0.879 1.310 ( 1.945 0.000 3.385) 3.904 1.332 ( 0.191 0.000 -1.149) 1.164 1.362 ( -2.993 0.000 1.754) 3.469 1.366 ( -1.533 0.000 -1.946) 2.477 1.408 ( -2.910 0.000 0.387) 2.935 1.461 ( -0.510 0.000 1.446) 1.533 1.514 ( 0.241 0.000 -2.527) 2.539 1.609 ( -1.394 0.000 -3.194) 3.485 1.640 ( -0.884 0.000 -4.275) 4.365 1.647 ( 1.407 0.000 -1.099) 1.785 1.704 ( 1.158 0.000 -2.228) 2.511 1.740 ( 1.530 0.000 -2.587) 3.005 1.743 ( 0.012 0.000 -2.595) 2.595 1.783 ( -0.549 0.000 2.805) 2.858 1.814 ( 0.198 0.000 -0.185) 0.271 1.872 ( 0.990 0.000 -4.764) 4.866 1.901 ( -0.752 0.000 2.383) 2.499 1.924 ( -1.245 0.000 3.075) 3.318 1.955 ( 0.297 0.000 -1.201) 1.237 1.996 ( 1.833 0.000 -1.240) 2.213 2.080 ( -0.030 0.000 -1.009) 1.010 2.114 ( 0.580 0.000 -0.456) 0.738 2.135 ( 0.011 0.000 -0.995) 0.995 2.151 ( 0.511 0.000 0.432) 0.669 2.261 ( 1.010 0.000 0.058) 1.012 2.369 ( -1.766 0.000 -0.594) 1.863 2.409 ( 0.781 0.000 0.648) 1.015 2.450 ( 0.313 0.000 0.865) 0.920 2.468 ( -0.960 0.000 0.701) 1.189 2.473 ( -0.148 0.000 -0.220) 0.265 2.491 ( 1.396 0.000 0.479) 1.476 2.552 ( -0.577 0.000 0.213) 0.615 2.567 ( 0.005 0.000 0.164) 0.164 2.582 ( 0.333 0.000 0.541) 0.635 2.593 ( 0.173 0.000 -0.433) 0.466 2.600 ( -0.270 0.000 -0.681) 0.732 2.620 ( 0.218 0.000 -0.132) 0.255 2.669 ( -1.695 0.000 -0.278) 1.717 2.679 ( -0.003 0.000 -0.244) 0.244 2.749 ( 0.168 0.000 0.054) 0.177 2.883 ( 1.657 0.000 -1.202) 2.047 3.003 ( -0.053 0.000 -0.133) 0.143 3.022 ( -0.028 0.000 -0.383) 0.384 3.031 ( -0.307 0.000 0.019) 0.308 3.049 ( 0.260 0.000 0.045) 0.264 3.050 ( -0.121 0.000 -0.211) 0.243 3.056 ( 0.239 0.000 -0.022) 0.240 3.120 ( -0.133 0.000 0.336) 0.362 3.141 ( -0.132 0.000 -0.126) 0.182 3.169 ( 0.033 0.000 -0.820) 0.821 3.212 ( 0.577 0.000 -1.485) 1.593 3.243 ( 0.150 0.000 0.669) 0.686 3.300 ( -0.168 0.000 0.388) 0.423 3.323 ( -0.369 0.000 2.469) 2.496 3.325 ( -0.349 0.000 2.295) 2.322 3.374 ( 0.027 0.000 -1.964) 1.964 3.401 ( 0.333 0.000 -0.920) 0.978 3.582 ( 0.170 0.000 -1.300) 1.311 3.593 ( 0.201 0.000 -1.280) 1.295 3.810 ( -0.253 0.000 2.044) 2.060 3.816 ( -0.355 0.000 1.926) 1.959 3.830 ( 0.735 0.000 0.838) 1.115 3.848 ( -2.001 0.000 1.306) 2.389 4.105 ( -0.033 0.000 0.290) 0.291 4.124 ( -0.052 0.000 0.312) 0.316 4.130 ( 0.284 0.000 0.228) 0.364 4.148 ( -0.119 0.000 -0.119) 0.168 4.495 ( -0.044 0.000 1.076) 1.077 4.508 ( -0.440 0.000 0.975) 1.070 4.568 ( 0.012 0.000 0.028) 0.030 4.574 ( -0.895 0.000 1.081) 1.404 4.594 ( -0.029 0.000 -0.228) 0.230 4.648 ( -0.459 0.000 -0.712) 0.847 4.738 ( -0.735 0.000 -0.522) 0.902 4.792 ( 0.568 0.000 -0.437) 0.717 5.220 ( -0.668 0.000 0.172) 0.689 5.223 ( -0.074 0.000 0.185) 0.199 5.260 ( 0.070 0.000 0.292) 0.301 5.273 ( 0.019 0.000 -1.155) 1.156 5.296 ( 1.436 0.000 0.137) 1.443 5.299 ( 0.721 0.000 -0.698) 1.004 5.304 ( 0.864 0.000 -0.533) 1.015 5.312 ( 0.586 0.000 -0.222) 0.627 5.446 ( 0.379 0.000 0.687) 0.785 5.464 ( -0.624 0.000 0.925) 1.116 5.612 ( 1.663 0.000 -1.549) 2.272 5.648 ( -1.124 0.000 -1.841) 2.157 5.755 ( 0.558 0.000 0.945) 1.097 5.816 ( -1.109 0.000 -0.281) 1.144 5.931 ( 2.519 0.000 -3.643) 4.429 5.990 ( -0.197 0.000 -3.427) 3.433 7.226 ( -0.613 0.000 1.619) 1.731 7.263 ( 0.164 0.000 1.579) 1.587 7.458 ( 0.698 0.000 1.035) 1.248 7.494 ( 0.112 0.000 -2.217) 2.220 7.519 ( 0.877 0.000 -2.170) 2.340 7.556 ( -0.693 0.000 -0.654) 0.953 7.571 ( 0.266 0.000 -2.250) 2.266 7.660 ( 0.536 0.000 -2.433) 2.492 8.086 ( -0.292 0.000 0.795) 0.847 8.094 ( 0.025 0.000 0.901) 0.901 8.143 ( 0.557 0.000 -0.649) 0.855 8.170 ( -0.034 0.000 -0.894) 0.895 8.180 ( -0.434 0.000 -1.141) 1.221 8.204 ( 0.415 0.000 -1.397) 1.457 8.234 ( 0.188 0.000 -1.289) 1.302 8.247 ( 0.218 0.000 -1.379) 1.396 8.370 ( 1.175 0.000 -0.397) 1.240 8.405 ( 1.008 0.000 -1.441) 1.758 8.419 ( -0.714 0.000 -0.373) 0.805 8.469 ( -0.827 0.000 -0.759) 1.123 12.807 ( 1.654 0.000 0.820) 1.846 12.841 ( -2.115 0.000 0.927) 2.309 12.877 ( 1.330 0.000 -0.415) 1.393 12.905 ( -1.202 0.000 -0.367) 1.257 ======================= Grid point 17 (9/30) ======================= q-point: (-0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( -15.162 0.000 -0.890) 15.188 0.351 ( -5.505 0.000 10.879) 12.192 0.451 ( -3.485 0.000 17.554) 17.897 0.555 ( -0.177 0.000 16.296) 16.297 0.565 ( -3.256 0.000 18.789) 19.069 0.592 ( 1.993 0.000 8.637) 8.864 0.638 ( 0.852 0.000 16.673) 16.694 0.777 ( -0.387 0.000 3.111) 3.135 0.904 ( 0.109 0.000 -2.776) 2.778 0.929 ( 0.994 0.000 3.476) 3.615 1.010 ( 1.273 0.000 6.720) 6.839 1.082 ( -1.177 0.000 0.063) 1.179 1.108 ( -1.472 0.000 -0.333) 1.509 1.123 ( -3.637 0.000 0.443) 3.664 1.162 ( -0.109 0.000 4.765) 4.766 1.242 ( 0.485 0.000 3.145) 3.182 1.288 ( -2.915 0.000 3.221) 4.344 1.309 ( 0.789 0.000 0.447) 0.907 1.324 ( 1.301 0.000 -3.074) 3.338 1.333 ( 0.083 0.000 -1.336) 1.338 1.367 ( 1.668 0.000 2.059) 2.650 1.418 ( 2.621 0.000 0.645) 2.699 1.455 ( -0.224 0.000 0.902) 0.929 1.494 ( 0.163 0.000 -3.397) 3.401 1.584 ( -0.021 0.000 -1.936) 1.936 1.655 ( 1.480 0.000 -3.011) 3.355 1.655 ( 0.810 0.000 -2.684) 2.804 1.705 ( 0.017 0.000 -3.619) 3.619 1.749 ( -0.217 0.000 -3.061) 3.069 1.750 ( 1.029 0.000 -1.787) 2.062 1.776 ( -0.599 0.000 3.376) 3.429 1.830 ( 0.566 0.000 0.693) 0.895 1.880 ( 0.948 0.000 -4.475) 4.574 1.903 ( 0.182 0.000 2.287) 2.294 1.947 ( -0.285 0.000 -1.665) 1.689 1.948 ( 1.731 0.000 3.451) 3.861 2.006 ( -0.904 0.000 -0.612) 1.092 2.075 ( -0.238 0.000 -1.166) 1.190 2.126 ( 0.391 0.000 -0.829) 0.916 2.144 ( -0.208 0.000 0.148) 0.255 2.156 ( 0.544 0.000 -0.018) 0.544 2.239 ( -2.047 0.000 -0.146) 2.052 2.337 ( -0.056 0.000 -0.753) 0.755 2.387 ( -1.718 0.000 -0.477) 1.783 2.455 ( -0.371 0.000 0.428) 0.567 2.471 ( 0.066 0.000 -0.365) 0.370 2.484 ( 1.098 0.000 1.658) 1.988 2.503 ( -0.572 0.000 0.399) 0.697 2.518 ( -0.985 0.000 -0.543) 1.125 2.566 ( -0.414 0.000 0.361) 0.549 2.595 ( -0.027 0.000 -0.397) 0.398 2.601 ( 0.586 0.000 -0.611) 0.847 2.603 ( 0.831 0.000 0.698) 1.085 2.619 ( -0.243 0.000 0.192) 0.310 2.677 ( 2.205 0.000 -0.322) 2.228 2.683 ( 0.118 0.000 -0.124) 0.171 2.757 ( 0.211 0.000 0.269) 0.342 2.876 ( -1.641 0.000 -1.506) 2.227 3.007 ( 0.266 0.000 0.022) 0.267 3.028 ( 0.171 0.000 -0.109) 0.203 3.030 ( 0.459 0.000 -0.129) 0.477 3.048 ( 0.055 0.000 -0.257) 0.263 3.051 ( -0.134 0.000 0.073) 0.153 3.060 ( 0.020 0.000 0.092) 0.095 3.116 ( -0.149 0.000 0.304) 0.338 3.141 ( 0.174 0.000 -0.184) 0.253 3.170 ( 0.276 0.000 -0.822) 0.867 3.206 ( -0.367 0.000 -1.361) 1.409 3.253 ( 0.202 0.000 0.627) 0.659 3.293 ( -0.382 0.000 -0.098) 0.394 3.323 ( -0.331 0.000 2.329) 2.352 3.324 ( -0.377 0.000 2.442) 2.471 3.366 ( 0.096 0.000 -1.806) 1.809 3.410 ( 0.445 0.000 -0.989) 1.084 3.584 ( 0.392 0.000 -1.246) 1.306 3.590 ( 0.007 0.000 -1.330) 1.330 3.810 ( -0.370 0.000 1.809) 1.846 3.813 ( -0.368 0.000 2.056) 2.089 3.828 ( -0.536 0.000 0.573) 0.784 3.864 ( 2.244 0.000 2.000) 3.006 4.110 ( 0.328 0.000 0.475) 0.577 4.120 ( -0.383 0.000 0.149) 0.411 4.142 ( 0.620 0.000 -0.094) 0.627 4.149 ( 0.327 0.000 0.206) 0.386 4.495 ( -0.311 0.000 1.104) 1.147 4.507 ( 0.136 0.000 0.969) 0.979 4.563 ( -0.014 0.000 0.687) 0.687 4.568 ( -0.032 0.000 0.042) 0.053 4.594 ( 0.116 0.000 -0.237) 0.264 4.651 ( 0.845 0.000 -0.607) 1.040 4.716 ( -1.237 0.000 -0.098) 1.241 4.787 ( -0.738 0.000 -0.604) 0.954 5.216 ( 0.199 0.000 -0.438) 0.481 5.227 ( 0.212 0.000 0.364) 0.421 5.256 ( -0.363 0.000 0.091) 0.374 5.276 ( 0.404 0.000 -0.919) 1.003 5.299 ( -0.491 0.000 -0.872) 1.000 5.299 ( 0.151 0.000 -0.280) 0.318 5.312 ( 0.017 0.000 -0.342) 0.342 5.362 ( 2.426 0.000 0.192) 2.433 5.451 ( -0.704 0.000 0.776) 1.048 5.460 ( 0.496 0.000 0.835) 0.971 5.609 ( -1.141 0.000 -1.639) 1.997 5.651 ( 1.617 0.000 -1.757) 2.388 5.741 ( -1.186 0.000 0.535) 1.301 5.829 ( 1.478 0.000 0.126) 1.484 5.904 ( -4.147 0.000 -5.029) 6.519 5.987 ( 1.100 0.000 -2.958) 3.156 7.228 ( 0.281 0.000 1.701) 1.724 7.261 ( -0.795 0.000 1.494) 1.692 7.445 ( -1.425 0.000 0.683) 1.580 7.489 ( -0.001 0.000 -2.304) 2.304 7.520 ( -0.338 0.000 -2.182) 2.208 7.556 ( -0.829 0.000 -1.794) 1.976 7.570 ( 1.377 0.000 -0.268) 1.403 7.656 ( 0.067 0.000 -2.370) 2.371 8.084 ( -0.069 0.000 0.846) 0.849 8.095 ( -0.187 0.000 0.842) 0.863 8.140 ( -0.458 0.000 -0.653) 0.798 8.169 ( 0.457 0.000 -1.310) 1.387 8.181 ( 0.776 0.000 -1.191) 1.421 8.214 ( 0.579 0.000 -0.965) 1.126 8.235 ( 0.343 0.000 -1.166) 1.215 8.244 ( -0.113 0.000 -1.478) 1.483 8.373 ( -0.932 0.000 -0.264) 0.968 8.379 ( -1.662 0.000 -1.275) 2.095 8.429 ( 0.641 0.000 -0.357) 0.734 8.467 ( 0.985 0.000 -0.844) 1.297 12.802 ( -1.588 0.000 0.674) 1.725 12.854 ( 2.242 0.000 1.010) 2.459 12.875 ( -1.169 0.000 -0.446) 1.251 12.907 ( 1.275 0.000 -0.340) 1.320 ======================= Grid point 18 (10/30) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 7.987 10.902 4.685) 14.304 0.357 ( 0.047 9.484 7.979) 12.394 0.540 ( -3.334 3.524 14.338) 15.137 0.620 ( -2.317 4.825 10.840) 12.090 0.636 ( -2.266 5.317 12.661) 13.918 0.666 ( -3.359 4.125 12.958) 14.007 0.735 ( -0.603 -2.326 0.755) 2.519 0.775 ( 0.267 -8.295 0.353) 8.307 0.819 ( -0.778 6.359 9.688) 11.614 0.914 ( -2.625 -0.146 2.563) 3.672 0.987 ( -0.584 -4.038 3.497) 5.374 1.022 ( 0.038 0.475 4.561) 4.586 1.124 ( -0.158 1.494 -2.106) 2.587 1.157 ( -0.280 0.830 -0.688) 1.114 1.185 ( 0.950 1.004 2.944) 3.252 1.233 ( 0.833 -4.023 -2.205) 4.663 1.264 ( -0.500 0.842 0.755) 1.236 1.267 ( -1.541 1.522 2.097) 3.015 1.310 ( -0.412 -1.634 -0.098) 1.688 1.330 ( 0.759 -1.857 0.868) 2.185 1.383 ( 1.952 -4.151 -0.134) 4.589 1.397 ( 0.674 -0.180 0.156) 0.715 1.471 ( -1.214 -0.784 0.396) 1.498 1.513 ( -0.689 -0.498 -0.232) 0.881 1.558 ( 0.901 -5.052 -0.737) 5.184 1.577 ( 0.218 -5.228 0.078) 5.233 1.628 ( 0.278 0.903 -0.469) 1.055 1.695 ( -0.544 -1.460 -3.459) 3.793 1.743 ( 0.481 1.503 -1.316) 2.055 1.784 ( -0.726 1.088 -0.398) 1.367 1.818 ( -0.495 2.375 1.379) 2.791 1.848 ( -0.313 0.863 0.552) 1.071 1.896 ( 0.085 1.872 -3.450) 3.926 1.914 ( -0.273 1.682 -0.321) 1.733 1.956 ( 0.473 0.654 -1.216) 1.460 1.963 ( -0.065 0.516 -0.972) 1.103 2.013 ( -0.347 1.713 0.698) 1.882 2.073 ( 0.116 -0.577 -1.502) 1.613 2.109 ( 0.261 -1.948 -1.326) 2.371 2.132 ( -1.200 1.040 0.018) 1.588 2.142 ( 0.584 -0.526 -0.187) 0.808 2.214 ( 0.968 -0.833 2.130) 2.483 2.378 ( -0.794 0.406 -0.209) 0.916 2.388 ( 0.667 0.829 0.399) 1.136 2.433 ( -0.671 -1.610 0.001) 1.744 2.455 ( 2.267 0.151 1.346) 2.641 2.477 ( 0.155 0.351 0.774) 0.864 2.512 ( -0.549 0.932 -0.703) 1.290 2.539 ( 0.389 0.962 0.403) 1.113 2.551 ( -0.225 -0.452 0.531) 0.732 2.589 ( -0.612 -0.780 -0.584) 1.151 2.608 ( 0.214 0.355 0.146) 0.439 2.614 ( -0.176 0.308 0.297) 0.463 2.629 ( 0.004 1.016 -0.338) 1.071 2.668 ( 0.765 -1.176 -0.569) 1.513 2.693 ( -1.046 -1.476 -0.584) 1.901 2.752 ( -0.520 -0.257 -0.172) 0.605 2.804 ( 0.359 -3.131 0.498) 3.191 3.008 ( -0.223 -0.061 -0.436) 0.493 3.022 ( -0.331 -0.578 -0.016) 0.667 3.041 ( 0.182 0.333 -0.071) 0.386 3.046 ( 0.099 0.172 0.001) 0.198 3.056 ( 0.280 0.249 -0.284) 0.470 3.061 ( -0.297 0.244 -0.080) 0.393 3.125 ( 0.112 0.691 0.341) 0.779 3.149 ( 0.026 0.461 -0.187) 0.498 3.166 ( 0.013 -0.549 -0.487) 0.734 3.186 ( 0.120 -0.892 -0.465) 1.013 3.249 ( -0.387 0.228 0.473) 0.652 3.288 ( 0.087 -1.406 0.732) 1.588 3.301 ( 0.071 -0.149 0.651) 0.671 3.315 ( -0.134 -0.501 1.401) 1.494 3.425 ( 0.223 3.984 -0.988) 4.110 3.449 ( -0.114 3.584 -1.010) 3.726 3.576 ( 0.211 -1.221 -1.600) 2.024 3.594 ( 0.009 -0.433 -1.562) 1.621 3.801 ( -0.135 -0.695 1.340) 1.515 3.813 ( -0.285 -0.442 1.708) 1.787 3.820 ( -0.234 0.086 1.171) 1.197 3.845 ( -0.224 -2.704 1.918) 3.323 4.113 ( -0.251 0.261 0.007) 0.362 4.123 ( -0.053 0.037 0.072) 0.097 4.130 ( -0.228 -0.205 0.238) 0.388 4.146 ( 0.145 -0.337 -0.478) 0.603 4.502 ( -0.059 0.821 1.359) 1.589 4.513 ( -0.259 0.178 1.055) 1.101 4.554 ( -0.456 -0.620 0.410) 0.872 4.569 ( 0.271 -0.466 0.629) 0.828 4.641 ( 0.645 1.503 -0.930) 1.882 4.660 ( -0.066 -0.155 -0.727) 0.747 4.720 ( 0.418 0.505 0.343) 0.740 4.769 ( 0.378 -0.768 -0.326) 0.916 5.219 ( -0.312 -0.093 -0.349) 0.477 5.230 ( 0.687 -0.154 -0.038) 0.705 5.253 ( 0.070 -0.266 -0.139) 0.308 5.272 ( -0.271 -0.814 -0.665) 1.085 5.278 ( 0.856 0.096 -0.829) 1.196 5.291 ( -0.790 -1.086 -0.144) 1.351 5.325 ( -0.059 1.397 -0.652) 1.543 5.339 ( -0.563 1.130 -0.807) 1.499 5.471 ( -0.094 2.586 0.305) 2.605 5.570 ( -0.179 -0.666 -1.868) 1.991 5.621 ( -1.624 4.884 -4.773) 7.019 5.668 ( -0.082 0.195 -2.092) 2.102 5.748 ( 0.830 1.313 0.799) 1.747 5.819 ( 3.171 -1.548 -0.200) 3.534 5.862 ( -0.437 1.712 -0.553) 1.852 5.967 ( 0.124 -2.642 -2.044) 3.343 7.261 ( 0.009 1.885 1.518) 2.420 7.301 ( -0.687 2.574 -0.441) 2.700 7.415 ( 0.076 -1.035 0.667) 1.234 7.469 ( 0.398 -1.326 -1.378) 1.954 7.517 ( 0.315 0.325 -1.478) 1.546 7.524 ( 0.826 -1.154 -0.266) 1.444 7.606 ( -0.085 1.537 -1.534) 2.174 7.648 ( 0.266 -0.597 -1.926) 2.034 8.086 ( 0.260 0.078 0.740) 0.788 8.109 ( -0.258 1.184 -0.084) 1.214 8.121 ( 0.279 -1.162 -0.421) 1.267 8.169 ( 0.022 -1.527 -0.789) 1.719 8.189 ( 0.043 1.059 -0.939) 1.416 8.219 ( -0.119 0.506 -1.216) 1.323 8.235 ( -0.225 0.131 -1.471) 1.494 8.249 ( 0.466 0.244 -1.287) 1.390 8.353 ( -0.024 -0.129 -0.321) 0.347 8.360 ( 0.884 -0.459 -0.197) 1.015 8.440 ( -0.097 0.587 -0.389) 0.711 8.474 ( 0.180 -0.725 -0.721) 1.039 12.796 ( 0.006 0.983 0.495) 1.101 12.847 ( 0.029 -1.134 -0.137) 1.143 12.876 ( -0.400 0.210 0.659) 0.800 12.911 ( -0.020 -0.863 -0.182) 0.882 ======================= Grid point 19 (11/30) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 0.254 6.962 6.635) 9.621 0.494 ( -1.669 4.883 9.851) 11.121 0.499 ( 4.377 6.664 5.745) 9.828 0.568 ( -4.309 2.540 11.274) 12.334 0.618 ( -3.525 2.016 14.525) 15.082 0.638 ( -2.861 6.752 8.589) 11.294 0.715 ( -1.215 -3.768 5.408) 6.702 0.813 ( 0.755 1.782 2.958) 3.535 0.817 ( 1.392 -0.097 3.690) 3.945 0.890 ( -1.452 0.955 5.287) 5.565 0.988 ( -0.907 -1.059 5.408) 5.585 1.046 ( 0.740 -2.522 3.338) 4.248 1.125 ( 0.082 3.267 -0.375) 3.289 1.158 ( 1.215 -2.690 -1.362) 3.251 1.205 ( -1.944 4.007 2.664) 5.189 1.231 ( 1.886 0.841 2.097) 2.943 1.248 ( 0.350 -3.480 -1.788) 3.928 1.278 ( -0.152 -3.473 -0.721) 3.550 1.295 ( -1.021 -1.339 0.972) 1.944 1.334 ( -1.579 -1.287 -1.082) 2.307 1.358 ( -0.892 -0.570 1.575) 1.898 1.405 ( -3.311 1.167 0.930) 3.632 1.448 ( 2.316 -4.534 -1.008) 5.190 1.492 ( -1.138 0.205 -0.276) 1.189 1.554 ( -0.784 -4.827 -1.246) 5.046 1.587 ( -0.080 -3.890 0.565) 3.931 1.630 ( 0.020 -0.336 -0.443) 0.557 1.678 ( 0.715 -2.285 -1.650) 2.908 1.752 ( 0.591 0.869 -2.254) 2.486 1.764 ( -0.277 1.284 -0.960) 1.627 1.812 ( -0.299 2.198 1.831) 2.876 1.847 ( 0.100 1.455 0.543) 1.557 1.899 ( 1.102 1.982 -3.628) 4.278 1.908 ( -0.094 1.817 -0.205) 1.831 1.941 ( -0.740 2.276 0.628) 2.474 1.965 ( 0.137 0.237 -1.959) 1.978 2.024 ( 0.864 1.593 0.114) 1.816 2.078 ( 0.563 -0.914 -1.395) 1.760 2.105 ( 0.017 -1.104 -0.975) 1.473 2.121 ( 0.256 -0.644 -0.829) 1.081 2.170 ( 1.161 1.936 1.517) 2.720 2.253 ( 0.453 -0.794 0.770) 1.195 2.345 ( -0.851 -1.443 0.190) 1.686 2.414 ( -0.752 -2.858 0.020) 2.955 2.420 ( 0.939 0.871 0.656) 1.439 2.469 ( -0.680 -0.044 -0.514) 0.854 2.488 ( -0.641 1.085 0.578) 1.386 2.522 ( 1.858 1.979 0.816) 2.835 2.547 ( -0.637 -0.657 0.071) 0.918 2.551 ( -0.377 -0.676 0.021) 0.775 2.579 ( 0.672 -0.128 0.097) 0.691 2.597 ( -0.573 0.405 -0.203) 0.730 2.607 ( -0.448 0.324 -0.338) 0.648 2.632 ( 0.098 1.138 -0.315) 1.185 2.650 ( -1.028 -1.307 -0.063) 1.664 2.686 ( 0.372 0.148 -0.545) 0.676 2.746 ( 0.188 -0.160 0.301) 0.389 2.833 ( 1.066 -4.078 0.389) 4.233 3.000 ( -0.071 -0.207 -0.300) 0.371 3.015 ( -0.062 -0.628 0.144) 0.647 3.041 ( -0.165 0.626 -0.138) 0.662 3.051 ( 0.085 0.150 0.152) 0.229 3.053 ( -0.209 0.199 -0.166) 0.333 3.063 ( 0.325 0.458 -0.069) 0.566 3.127 ( -0.059 0.720 0.185) 0.745 3.145 ( -0.203 0.403 -0.155) 0.476 3.163 ( -0.014 -0.508 -0.513) 0.722 3.193 ( 0.355 -1.598 -0.789) 1.817 3.246 ( 0.011 0.325 0.554) 0.642 3.287 ( -0.270 -1.787 0.634) 1.915 3.303 ( -0.100 0.069 0.558) 0.571 3.316 ( -0.218 -0.427 1.470) 1.546 3.433 ( 0.723 3.900 -0.946) 4.078 3.439 ( -0.351 3.672 -0.996) 3.821 3.578 ( 0.348 -1.286 -1.592) 2.075 3.589 ( 0.133 -0.426 -1.388) 1.458 3.804 ( -0.010 -0.748 1.435) 1.618 3.809 ( -0.490 -0.996 1.524) 1.885 3.822 ( -0.045 -0.015 1.426) 1.427 3.835 ( -0.750 -0.665 1.316) 1.654 4.111 ( 0.074 0.496 0.006) 0.501 4.124 ( 0.228 -0.070 -0.047) 0.243 4.131 ( 0.140 0.174 0.009) 0.223 4.145 ( -0.110 -0.316 -0.267) 0.428 4.499 ( -0.482 0.325 1.321) 1.443 4.510 ( -0.403 0.062 1.358) 1.418 4.546 ( -0.276 -0.220 0.885) 0.953 4.584 ( 0.936 0.134 -0.034) 0.946 4.624 ( -1.627 0.896 -0.376) 1.895 4.646 ( -0.544 -0.284 -0.666) 0.905 4.735 ( 0.492 0.759 -0.162) 0.919 4.785 ( 0.600 -0.718 -0.455) 1.041 5.206 ( -0.327 -0.025 -0.216) 0.393 5.241 ( 0.008 -0.194 -0.201) 0.280 5.253 ( 0.026 -0.960 -0.437) 1.055 5.265 ( -0.287 -0.568 -0.120) 0.647 5.296 ( 0.783 0.097 -0.794) 1.119 5.301 ( 1.055 0.126 -0.485) 1.167 5.325 ( 0.671 1.346 -0.506) 1.587 5.331 ( 0.052 1.343 -0.702) 1.516 5.486 ( 1.525 3.296 0.258) 3.641 5.525 ( -2.594 4.276 -0.726) 5.053 5.604 ( 1.491 -0.584 -1.370) 2.107 5.642 ( -1.348 -0.647 -1.752) 2.303 5.779 ( 0.917 2.153 0.481) 2.389 5.831 ( -1.273 1.495 -0.486) 2.023 5.898 ( 2.471 -2.873 -2.260) 4.412 5.948 ( -0.950 -3.485 -2.411) 4.343 7.257 ( -0.698 2.662 1.201) 3.002 7.286 ( -0.157 1.772 1.159) 2.123 7.429 ( 0.636 -2.074 0.664) 2.269 7.458 ( -0.691 -2.843 -1.317) 3.209 7.534 ( 1.166 0.869 -1.624) 2.180 7.552 ( 0.897 -0.397 -1.620) 1.894 7.591 ( -0.416 1.613 -1.364) 2.153 7.646 ( 0.207 -1.122 -1.926) 2.239 8.094 ( -0.209 0.278 0.514) 0.621 8.101 ( -0.011 1.114 0.359) 1.171 8.131 ( 0.450 -1.089 -0.364) 1.233 8.161 ( -0.309 -1.554 -0.877) 1.811 8.186 ( 0.075 1.254 -0.944) 1.571 8.216 ( 0.357 0.904 -1.298) 1.621 8.230 ( 0.223 -0.223 -1.313) 1.350 8.251 ( 0.182 0.114 -1.451) 1.467 8.368 ( 1.062 -0.067 -0.342) 1.118 8.389 ( 1.120 -1.138 -0.737) 1.759 8.426 ( -0.743 0.675 -0.415) 1.086 8.462 ( -0.778 -0.713 -0.706) 1.269 12.815 ( 1.505 0.837 0.619) 1.830 12.845 ( -1.349 0.309 0.627) 1.519 12.869 ( 0.940 -0.530 -0.216) 1.100 12.896 ( -1.225 -0.889 -0.245) 1.533 ======================= Grid point 20 (12/30) ======================= q-point: (-0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -8.862 5.294 2.623) 10.651 0.393 ( -6.687 7.993 6.297) 12.176 0.546 ( -2.143 3.317 13.961) 14.509 0.567 ( 3.014 6.400 8.668) 11.188 0.643 ( 0.060 1.249 13.096) 13.155 0.663 ( -0.742 6.756 12.017) 13.806 0.716 ( -0.011 -5.304 4.253) 6.798 0.798 ( -2.169 7.828 7.087) 10.780 0.824 ( -1.609 -3.606 1.217) 4.132 0.935 ( 1.218 0.777 3.823) 4.087 0.989 ( -0.722 -1.261 6.498) 6.659 1.038 ( -2.529 -2.603 2.678) 4.510 1.135 ( 0.620 3.421 -0.639) 3.535 1.169 ( -0.459 0.226 2.697) 2.745 1.179 ( -1.215 0.832 -0.751) 1.652 1.233 ( -0.278 -5.134 -3.837) 6.415 1.263 ( -0.896 -0.270 1.560) 1.819 1.282 ( 1.952 -2.248 0.492) 3.018 1.293 ( 0.843 -2.649 0.544) 2.832 1.312 ( 0.188 -0.574 0.093) 0.612 1.340 ( 0.189 -2.057 -0.446) 2.113 1.379 ( 0.615 1.537 0.797) 1.837 1.468 ( -0.075 0.437 -0.995) 1.089 1.501 ( 1.801 -1.663 1.247) 2.750 1.555 ( 0.378 -3.349 -0.483) 3.404 1.575 ( -0.250 -6.038 -0.362) 6.054 1.625 ( -0.110 0.313 -0.806) 0.871 1.705 ( 1.035 -1.021 -2.429) 2.831 1.742 ( -0.080 0.881 -2.128) 2.304 1.780 ( 1.002 0.463 0.445) 1.190 1.815 ( 0.073 2.744 1.674) 3.215 1.851 ( -0.130 0.668 0.922) 1.146 1.906 ( 0.418 1.693 -3.393) 3.815 1.913 ( 0.403 2.354 0.062) 2.389 1.945 ( 0.655 1.343 0.071) 1.496 1.959 ( 0.323 0.274 -1.516) 1.574 2.024 ( -0.697 0.919 0.225) 1.175 2.080 ( -0.054 -0.770 -1.385) 1.586 2.106 ( 0.240 -1.114 -0.802) 1.393 2.136 ( 0.788 -1.565 -1.037) 2.036 2.169 ( -1.721 1.794 1.144) 2.737 2.224 ( -1.902 -0.855 0.586) 2.166 2.359 ( 1.498 1.628 0.424) 2.253 2.396 ( -0.916 0.515 -0.091) 1.055 2.432 ( 0.103 -1.458 0.404) 1.516 2.449 ( -0.860 -1.058 -0.503) 1.453 2.478 ( -0.442 0.067 0.624) 0.768 2.523 ( -0.602 0.456 -0.417) 0.863 2.538 ( -0.034 0.579 0.242) 0.629 2.553 ( -0.019 -0.428 0.603) 0.740 2.593 ( 0.502 -0.849 -0.339) 1.043 2.602 ( 0.125 0.520 -0.210) 0.575 2.603 ( 0.687 0.072 0.207) 0.721 2.630 ( 0.058 1.282 -0.212) 1.300 2.647 ( 0.663 -1.429 -0.151) 1.582 2.698 ( 0.567 0.400 -0.304) 0.757 2.755 ( 0.218 -0.151 0.411) 0.489 2.827 ( -1.534 -3.906 0.258) 4.204 3.006 ( 0.425 -0.180 -0.135) 0.481 3.021 ( 0.321 -0.662 0.323) 0.804 3.039 ( 0.076 0.643 -0.158) 0.667 3.047 ( -0.157 -0.011 -0.080) 0.176 3.053 ( 0.042 0.145 -0.037) 0.156 3.065 ( -0.118 0.307 0.017) 0.329 3.124 ( -0.150 0.728 0.128) 0.754 3.145 ( 0.257 0.341 -0.193) 0.469 3.165 ( 0.235 -0.407 -0.507) 0.691 3.191 ( -0.179 -1.335 -0.803) 1.568 3.251 ( 0.105 0.099 0.753) 0.767 3.285 ( -0.092 -1.426 0.541) 1.528 3.300 ( -0.211 -0.057 0.341) 0.405 3.315 ( -0.280 -0.522 1.353) 1.477 3.429 ( -0.220 4.195 -0.943) 4.306 3.447 ( 0.604 3.430 -0.888) 3.594 3.578 ( 0.156 -1.366 -1.562) 2.081 3.592 ( 0.506 -0.195 -1.424) 1.524 3.802 ( -0.374 -0.778 1.323) 1.580 3.811 ( -0.066 -0.735 1.750) 1.900 3.824 ( -0.364 -0.145 1.161) 1.225 3.832 ( 0.308 -1.296 1.681) 2.145 4.115 ( 0.182 0.418 0.145) 0.478 4.124 ( -0.188 0.307 -0.084) 0.370 4.136 ( 0.017 -0.465 0.005) 0.465 4.142 ( 0.128 -0.331 -0.254) 0.436 4.497 ( -0.043 0.248 1.269) 1.294 4.511 ( 0.107 0.128 1.330) 1.340 4.547 ( 0.184 -0.192 0.800) 0.843 4.584 ( -1.270 -0.597 0.169) 1.414 4.615 ( 1.444 1.761 -0.670) 2.374 4.648 ( 0.888 -0.236 -0.558) 1.074 4.729 ( -0.884 1.324 -0.181) 1.602 4.780 ( -0.756 -0.688 -0.612) 1.191 5.206 ( 0.504 0.138 -0.389) 0.652 5.238 ( -0.382 -0.185 0.276) 0.506 5.253 ( -0.023 -0.712 -0.232) 0.749 5.264 ( 0.453 -0.475 -0.736) 0.987 5.291 ( -0.759 -0.117 -0.832) 1.132 5.305 ( -0.232 -0.296 -0.365) 0.524 5.329 ( -0.078 1.172 -0.598) 1.318 5.346 ( 0.446 0.165 -0.336) 0.582 5.484 ( -1.225 3.000 0.287) 3.253 5.548 ( 4.120 4.094 -0.893) 5.877 5.603 ( -0.480 -0.044 -1.460) 1.538 5.649 ( 2.099 -0.254 -1.657) 2.686 5.758 ( -1.624 1.607 0.069) 2.286 5.845 ( 1.231 1.288 -0.260) 1.801 5.865 ( -3.415 -2.736 -2.899) 5.250 5.955 ( 1.476 -2.774 -2.076) 3.766 7.255 ( 0.070 2.310 1.268) 2.636 7.294 ( 0.522 2.112 1.031) 2.407 7.421 ( -0.871 -1.697 0.430) 1.956 7.463 ( 0.956 -2.375 -1.275) 2.860 7.530 ( -0.913 0.689 -1.711) 2.058 7.543 ( -1.117 -0.323 -1.400) 1.821 7.598 ( 1.070 1.563 -1.117) 2.199 7.645 ( 0.410 -0.893 -2.022) 2.248 8.085 ( -0.348 0.201 0.411) 0.575 8.108 ( 0.219 1.114 0.384) 1.199 8.125 ( -0.493 -1.277 -0.468) 1.447 8.164 ( 0.608 -1.316 -0.808) 1.660 8.187 ( 0.311 1.337 -1.076) 1.744 8.222 ( 0.289 0.279 -1.110) 1.181 8.236 ( 0.637 0.226 -1.123) 1.310 8.247 ( -0.036 0.193 -1.568) 1.580 8.369 ( -0.938 -0.264 -0.313) 1.023 8.374 ( -1.513 -0.425 -0.783) 1.756 8.432 ( 0.834 0.364 -0.328) 0.968 8.460 ( 0.937 -0.636 -0.760) 1.364 12.812 ( -1.483 0.920 0.505) 1.817 12.851 ( 0.816 -0.253 0.625) 1.059 12.870 ( -0.450 -0.340 -0.108) 0.575 12.897 ( 1.258 -0.852 -0.205) 1.533 ======================= Grid point 21 (13/30) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 2.167 -9.121 5.772) 11.009 0.514 ( 2.167 9.121 5.772) 11.009 0.560 ( 1.395 -8.615 5.069) 10.092 0.560 ( 1.395 8.615 5.069) 10.092 0.675 ( -3.798 -1.530 12.686) 13.330 0.675 ( -3.798 1.530 12.686) 13.330 0.744 ( -2.020 -1.136 5.133) 5.632 0.744 ( -2.020 1.136 5.133) 5.632 0.893 ( -0.971 -3.119 2.391) 4.048 0.893 ( -0.971 3.119 2.391) 4.048 0.989 ( -1.325 -8.729 -3.597) 9.534 0.989 ( -1.325 8.729 -3.597) 9.534 1.116 ( 0.960 -6.008 1.213) 6.204 1.116 ( 0.960 6.008 1.213) 6.204 1.217 ( 0.801 -2.141 0.250) 2.300 1.217 ( 0.801 2.141 0.250) 2.300 1.267 ( 0.704 -2.194 2.103) 3.120 1.267 ( 0.704 2.194 2.103) 3.120 1.315 ( 0.958 -1.266 1.795) 2.396 1.315 ( 0.958 1.266 1.795) 2.396 1.369 ( -2.230 -4.576 0.557) 5.121 1.369 ( -2.230 4.576 0.557) 5.121 1.464 ( -0.454 -3.113 1.410) 3.447 1.464 ( -0.454 3.113 1.410) 3.447 1.516 ( 0.870 -0.441 0.483) 1.089 1.516 ( 0.870 0.441 0.483) 1.089 1.659 ( -1.098 -1.831 -1.045) 2.377 1.659 ( -1.098 1.831 -1.045) 2.377 1.776 ( 0.086 -1.516 -0.523) 1.606 1.776 ( 0.086 1.516 -0.523) 1.606 1.848 ( -0.333 -0.692 0.479) 0.905 1.848 ( -0.333 0.692 0.479) 0.905 1.938 ( 0.065 -1.470 -2.042) 2.517 1.938 ( 0.065 1.470 -2.042) 2.517 1.970 ( 0.285 -0.891 -0.831) 1.251 1.970 ( 0.285 0.891 -0.831) 1.251 2.037 ( 0.225 -1.549 -0.907) 1.809 2.037 ( 0.225 1.549 -0.907) 1.809 2.109 ( 0.126 -1.474 -1.156) 1.877 2.109 ( 0.126 1.474 -1.156) 1.877 2.180 ( 0.255 -2.366 2.342) 3.339 2.180 ( 0.255 2.366 2.342) 3.339 2.388 ( -1.287 -0.844 -0.628) 1.662 2.388 ( -1.287 0.844 -0.628) 1.662 2.431 ( 0.657 -1.563 0.535) 1.778 2.431 ( 0.657 1.563 0.535) 1.778 2.519 ( 0.392 -1.088 0.181) 1.170 2.519 ( 0.392 1.088 0.181) 1.170 2.548 ( 0.686 -1.561 1.079) 2.017 2.548 ( 0.686 1.561 1.079) 2.017 2.584 ( 0.123 -1.316 -0.695) 1.493 2.584 ( 0.123 1.316 -0.695) 1.493 2.639 ( 0.520 -1.390 0.128) 1.490 2.639 ( 0.520 1.390 0.128) 1.490 2.658 ( -1.120 -1.847 -0.643) 2.254 2.658 ( -1.120 1.847 -0.643) 2.254 2.757 ( -0.286 -1.185 0.868) 1.497 2.757 ( -0.286 1.185 0.868) 1.497 3.010 ( -0.304 -0.407 -0.055) 0.511 3.010 ( -0.304 0.407 -0.055) 0.511 3.047 ( 0.253 -0.237 -0.047) 0.349 3.047 ( 0.253 0.237 -0.047) 0.349 3.060 ( -0.032 -0.299 -0.057) 0.306 3.060 ( -0.032 0.299 -0.057) 0.306 3.144 ( 0.188 -1.087 -0.120) 1.109 3.144 ( 0.188 1.087 -0.120) 1.109 3.166 ( -0.158 -0.864 -0.086) 0.883 3.166 ( -0.158 0.864 -0.086) 0.883 3.261 ( -0.169 -0.981 0.449) 1.092 3.261 ( -0.169 0.981 0.449) 1.092 3.306 ( 0.082 -0.395 0.544) 0.677 3.306 ( 0.082 0.395 0.544) 0.677 3.497 ( 0.101 -1.686 -1.144) 2.040 3.497 ( 0.101 1.686 -1.144) 2.040 3.559 ( 0.064 -1.799 -1.634) 2.431 3.559 ( 0.064 1.799 -1.634) 2.431 3.796 ( -0.165 -0.454 1.442) 1.520 3.796 ( -0.165 0.454 1.442) 1.520 3.824 ( -0.099 -0.277 1.336) 1.368 3.824 ( -0.099 0.277 1.336) 1.368 4.119 ( -0.139 -0.268 -0.134) 0.330 4.119 ( -0.139 0.268 -0.134) 0.330 4.137 ( 0.152 -0.494 -0.484) 0.708 4.137 ( 0.152 0.494 -0.484) 0.708 4.516 ( -0.200 -0.205 1.438) 1.466 4.516 ( -0.200 0.205 1.438) 1.466 4.553 ( 0.056 -0.660 0.874) 1.097 4.553 ( 0.056 0.660 0.874) 1.097 4.656 ( -0.027 -0.359 -0.711) 0.797 4.656 ( -0.027 0.359 -0.711) 0.797 4.746 ( 0.301 -1.472 -0.289) 1.530 4.746 ( 0.301 1.472 -0.289) 1.530 5.223 ( -0.001 -0.450 -0.621) 0.767 5.223 ( -0.001 0.450 -0.621) 0.767 5.254 ( -0.028 -0.649 0.419) 0.773 5.254 ( -0.028 0.649 0.419) 0.773 5.281 ( 0.289 -0.234 -0.890) 0.965 5.281 ( 0.289 0.234 -0.890) 0.965 5.346 ( -0.090 -0.430 -0.812) 0.923 5.346 ( -0.090 0.430 -0.812) 0.923 5.530 ( 0.097 -2.789 -0.612) 2.857 5.530 ( 0.097 2.789 -0.612) 2.857 5.668 ( -0.831 -0.543 -3.049) 3.207 5.668 ( -0.831 0.543 -3.049) 3.207 5.782 ( 1.725 -1.910 0.453) 2.613 5.782 ( 1.725 1.910 0.453) 2.613 5.909 ( -0.282 -2.849 -1.233) 3.117 5.909 ( -0.282 2.849 -1.233) 3.117 7.304 ( -0.053 -1.849 0.963) 2.085 7.304 ( -0.053 1.849 0.963) 2.085 7.429 ( -0.342 -2.134 -0.908) 2.344 7.429 ( -0.342 2.134 -0.908) 2.344 7.518 ( 0.549 -0.179 -0.650) 0.869 7.518 ( 0.549 0.179 -0.650) 0.869 7.632 ( 0.118 -1.004 -1.811) 2.074 7.632 ( 0.118 1.004 -1.811) 2.074 8.097 ( 0.337 -0.980 0.200) 1.056 8.097 ( 0.337 0.980 0.200) 1.056 8.136 ( -0.195 -1.590 -0.405) 1.652 8.136 ( -0.195 1.590 -0.405) 1.652 8.212 ( 0.038 -0.975 -1.011) 1.405 8.212 ( 0.038 0.975 -1.011) 1.405 8.246 ( 0.082 -0.554 -1.465) 1.569 8.246 ( 0.082 0.554 -1.465) 1.569 8.353 ( 0.286 -0.195 -0.269) 0.439 8.353 ( 0.286 0.195 -0.269) 0.439 8.456 ( 0.059 -0.956 -0.532) 1.096 8.456 ( 0.059 0.956 -0.532) 1.096 12.821 ( 0.036 -1.408 0.138) 1.415 12.821 ( 0.036 1.408 0.138) 1.415 12.890 ( -0.125 -1.070 0.192) 1.094 12.890 ( -0.125 1.070 0.192) 1.094 ======================= Grid point 23 (14/30) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -1.005 -4.444 5.492) 7.136 0.551 ( -1.005 4.444 5.492) 7.136 0.625 ( -3.195 -2.677 7.890) 8.923 0.625 ( -3.195 2.677 7.890) 8.923 0.649 ( 0.199 -4.758 5.995) 7.656 0.649 ( 0.199 4.758 5.995) 7.656 0.693 ( -0.666 -2.697 8.751) 9.181 0.693 ( -0.666 2.697 8.751) 9.181 0.908 ( 1.199 -2.843 1.963) 3.657 0.908 ( 1.199 2.843 1.963) 3.657 0.994 ( 2.407 -10.074 -3.294) 10.868 0.994 ( 2.407 10.074 -3.294) 10.868 1.120 ( -1.106 -6.535 1.363) 6.767 1.120 ( -1.106 6.535 1.363) 6.767 1.213 ( -1.128 -3.292 0.542) 3.522 1.213 ( -1.128 3.292 0.542) 3.522 1.285 ( -0.218 -1.256 2.551) 2.852 1.285 ( -0.218 1.256 2.551) 2.852 1.301 ( -2.858 -3.479 1.691) 4.810 1.301 ( -2.858 3.479 1.691) 4.810 1.353 ( 1.760 -2.607 -0.378) 3.168 1.353 ( 1.760 2.607 -0.378) 3.168 1.455 ( -0.598 -3.435 1.564) 3.821 1.455 ( -0.598 3.435 1.564) 3.821 1.515 ( -1.066 -1.918 -0.189) 2.202 1.515 ( -1.066 1.918 -0.189) 2.202 1.642 ( 0.353 -1.255 0.916) 1.594 1.642 ( 0.353 1.255 0.916) 1.594 1.769 ( -0.166 -0.628 -1.295) 1.449 1.769 ( -0.166 0.628 -1.295) 1.449 1.845 ( 0.023 -1.031 0.439) 1.121 1.845 ( 0.023 1.031 0.439) 1.121 1.940 ( 0.651 -1.245 -2.275) 2.674 1.940 ( 0.651 1.245 -2.275) 2.674 1.970 ( 0.008 -0.804 -0.645) 1.031 1.970 ( 0.008 0.804 -0.645) 1.031 2.042 ( 0.279 -1.096 -1.052) 1.544 2.042 ( 0.279 1.096 -1.052) 1.544 2.105 ( 0.114 -0.722 -0.868) 1.135 2.105 ( 0.114 0.722 -0.868) 1.135 2.219 ( 1.211 -2.512 2.151) 3.522 2.219 ( 1.211 2.512 2.151) 3.522 2.353 ( -0.826 -2.345 0.148) 2.491 2.353 ( -0.826 2.345 0.148) 2.491 2.449 ( 0.172 -1.582 0.083) 1.593 2.449 ( 0.172 1.582 0.083) 1.593 2.521 ( -0.462 -1.769 0.126) 1.833 2.521 ( -0.462 1.769 0.126) 1.833 2.539 ( -0.501 -0.487 -0.130) 0.711 2.539 ( -0.501 0.487 -0.130) 0.711 2.600 ( 0.223 -1.191 -0.060) 1.213 2.600 ( 0.223 1.191 -0.060) 1.213 2.618 ( -0.736 -1.448 -0.037) 1.624 2.618 ( -0.736 1.448 -0.037) 1.624 2.670 ( 1.109 -1.938 -0.730) 2.349 2.670 ( 1.109 1.938 -0.730) 2.349 2.760 ( 0.162 -2.195 1.381) 2.599 2.760 ( 0.162 2.195 1.381) 2.599 3.002 ( -0.175 -0.445 0.128) 0.495 3.002 ( -0.175 0.445 0.128) 0.495 3.049 ( -0.112 -0.255 -0.115) 0.302 3.049 ( -0.112 0.255 -0.115) 0.302 3.063 ( 0.137 -0.487 0.105) 0.516 3.063 ( 0.137 0.487 0.105) 0.516 3.146 ( -0.058 -0.887 -0.347) 0.955 3.146 ( -0.058 0.887 -0.347) 0.955 3.162 ( -0.019 -1.070 -0.007) 1.070 3.162 ( -0.019 1.070 -0.007) 1.070 3.258 ( -0.104 -1.023 0.378) 1.096 3.258 ( -0.104 1.023 0.378) 1.096 3.309 ( -0.101 -0.343 0.585) 0.685 3.309 ( -0.101 0.343 0.585) 0.685 3.498 ( 0.240 -1.141 -1.043) 1.564 3.498 ( 0.240 1.141 -1.043) 1.564 3.556 ( 0.254 -1.513 -1.677) 2.273 3.556 ( 0.254 1.513 -1.677) 2.273 3.795 ( -0.322 -0.190 1.256) 1.310 3.795 ( -0.322 0.190 1.256) 1.310 3.827 ( -0.173 -0.314 1.368) 1.414 3.827 ( -0.173 0.314 1.368) 1.414 4.120 ( 0.295 -0.345 -0.301) 0.545 4.120 ( 0.295 0.345 -0.301) 0.545 4.137 ( -0.035 -0.380 -0.342) 0.513 4.137 ( -0.035 0.380 -0.342) 0.513 4.506 ( -0.753 -0.352 1.583) 1.788 4.506 ( -0.753 0.352 1.583) 1.788 4.564 ( 0.370 -1.552 0.688) 1.738 4.564 ( 0.370 1.552 0.688) 1.738 4.637 ( -0.807 -0.570 -0.610) 1.161 4.637 ( -0.807 0.570 -0.610) 1.161 4.763 ( 0.685 -1.456 -0.408) 1.660 4.763 ( 0.685 1.456 -0.408) 1.660 5.218 ( -0.065 -1.176 -0.678) 1.359 5.218 ( -0.065 1.176 -0.678) 1.359 5.252 ( -0.153 -0.431 0.429) 0.628 5.252 ( -0.153 0.431 0.429) 0.628 5.299 ( 0.932 -0.187 -0.945) 1.340 5.299 ( 0.932 0.187 -0.945) 1.340 5.343 ( 0.174 -0.220 -0.714) 0.767 5.343 ( 0.174 0.220 -0.714) 0.767 5.547 ( 1.456 -2.119 -0.645) 2.651 5.547 ( 1.456 2.119 -0.645) 2.651 5.618 ( -1.856 -1.740 -1.667) 3.042 5.618 ( -1.856 1.740 -1.667) 3.042 5.833 ( 1.768 -3.045 -0.500) 3.556 5.833 ( 1.768 3.045 -0.500) 3.556 5.879 ( -1.465 -2.968 -1.201) 3.521 5.879 ( -1.465 2.968 -1.201) 3.521 7.304 ( -0.228 -0.941 0.867) 1.300 7.304 ( -0.228 0.941 0.867) 1.300 7.409 ( -0.531 -1.010 -0.082) 1.144 7.409 ( -0.531 1.010 -0.082) 1.144 7.546 ( 1.330 -0.376 -1.455) 2.007 7.546 ( 1.330 0.376 -1.455) 2.007 7.621 ( -0.267 -1.326 -1.574) 2.075 7.621 ( -0.267 1.326 -1.574) 2.075 8.107 ( 0.143 -1.036 0.205) 1.066 8.107 ( 0.143 1.036 0.205) 1.066 8.128 ( -0.118 -1.552 -0.400) 1.607 8.128 ( -0.118 1.552 -0.400) 1.607 8.211 ( 0.201 -1.026 -1.037) 1.473 8.211 ( 0.201 1.026 -1.037) 1.473 8.243 ( 0.233 -0.854 -1.502) 1.744 8.243 ( 0.233 0.854 -1.502) 1.744 8.372 ( 0.993 -0.525 -0.361) 1.180 8.372 ( 0.993 0.525 -0.361) 1.180 8.444 ( -0.733 -1.000 -0.538) 1.352 8.444 ( -0.733 1.000 -0.538) 1.352 12.837 ( 1.082 -1.098 0.254) 1.562 12.837 ( 1.082 1.098 0.254) 1.562 12.875 ( -1.105 -1.017 0.050) 1.503 12.875 ( -1.105 1.017 0.050) 1.503 ======================= Grid point 25 (15/30) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -2.600 -9.269 -0.408) 9.635 0.507 ( -2.600 9.269 -0.408) 9.635 0.559 ( -3.118 -4.734 9.566) 11.119 0.559 ( -3.118 4.734 9.566) 11.119 0.677 ( -0.166 -1.481 12.872) 12.958 0.677 ( -0.166 1.481 12.872) 12.958 0.743 ( 0.162 -1.295 5.610) 5.760 0.743 ( 0.162 1.295 5.610) 5.760 0.922 ( -1.259 -3.435 2.394) 4.372 0.922 ( -1.259 3.435 2.394) 4.372 1.021 ( 0.477 -8.669 -3.661) 9.422 1.021 ( 0.477 8.669 -3.661) 9.422 1.102 ( -0.174 -6.195 1.175) 6.308 1.102 ( -0.174 6.195 1.175) 6.308 1.208 ( -0.475 -2.911 -0.030) 2.950 1.208 ( -0.475 2.911 -0.030) 2.950 1.246 ( -0.280 -2.811 2.554) 3.808 1.246 ( -0.280 2.811 2.554) 3.808 1.293 ( 0.193 -1.410 1.036) 1.760 1.293 ( 0.193 1.410 1.036) 1.760 1.389 ( 0.661 -4.818 0.055) 4.864 1.389 ( 0.661 4.818 0.055) 4.864 1.458 ( 0.287 -3.486 2.269) 4.169 1.458 ( 0.287 3.486 2.269) 4.169 1.497 ( 0.057 -1.229 0.242) 1.254 1.497 ( 0.057 1.229 0.242) 1.254 1.667 ( 0.841 -2.499 -0.176) 2.643 1.667 ( 0.841 2.499 -0.176) 2.643 1.767 ( 0.410 -1.342 -0.506) 1.492 1.767 ( 0.410 1.342 -0.506) 1.492 1.850 ( 0.049 -0.710 0.807) 1.076 1.850 ( 0.049 0.710 0.807) 1.076 1.944 ( 0.312 -1.323 -2.479) 2.827 1.944 ( 0.312 1.323 -2.479) 2.827 1.968 ( -0.025 -0.940 -0.382) 1.015 1.968 ( -0.025 0.940 -0.382) 1.015 2.040 ( -0.072 -1.533 -0.943) 1.801 2.040 ( -0.072 1.533 -0.943) 1.801 2.106 ( 0.192 -0.791 -0.883) 1.201 2.106 ( 0.192 0.791 -0.883) 1.201 2.204 ( -2.192 -1.420 1.284) 2.910 2.204 ( -2.192 1.420 1.284) 2.910 2.387 ( 2.238 -1.074 1.225) 2.768 2.387 ( 2.238 1.074 1.225) 2.768 2.430 ( -1.167 -1.135 -0.564) 1.723 2.430 ( -1.167 1.135 -0.564) 1.723 2.504 ( -0.158 -2.489 0.223) 2.504 2.504 ( -0.158 2.489 0.223) 2.504 2.538 ( -0.023 -1.093 -0.121) 1.100 2.538 ( -0.023 1.093 -0.121) 1.100 2.597 ( -0.491 -0.652 -0.313) 0.874 2.597 ( -0.491 0.652 -0.313) 0.874 2.618 ( 0.855 -1.007 -0.292) 1.353 2.618 ( 0.855 1.007 -0.292) 1.353 2.680 ( -0.188 -2.483 -0.486) 2.537 2.680 ( -0.188 2.483 -0.486) 2.537 2.763 ( -0.437 -1.611 1.498) 2.243 2.763 ( -0.437 1.611 1.498) 2.243 3.008 ( 0.424 -0.478 0.293) 0.703 3.008 ( 0.424 0.478 0.293) 0.703 3.045 ( -0.087 -0.167 -0.146) 0.239 3.045 ( -0.087 0.167 -0.146) 0.239 3.063 ( -0.129 -0.561 0.066) 0.580 3.063 ( -0.129 0.561 0.066) 0.580 3.142 ( -0.013 -0.866 -0.321) 0.924 3.142 ( -0.013 0.866 -0.321) 0.924 3.166 ( 0.202 -0.801 -0.075) 0.830 3.166 ( 0.202 0.801 -0.075) 0.830 3.260 ( 0.068 -0.839 0.531) 0.996 3.260 ( 0.068 0.839 0.531) 0.996 3.306 ( -0.206 -0.397 0.376) 0.584 3.306 ( -0.206 0.397 0.376) 0.584 3.499 ( 0.139 -1.455 -1.021) 1.783 3.499 ( 0.139 1.455 -1.021) 1.783 3.559 ( 0.419 -1.830 -1.612) 2.475 3.559 ( 0.419 1.830 -1.612) 2.475 3.794 ( -0.110 -0.275 1.278) 1.312 3.794 ( -0.110 0.275 1.278) 1.312 3.825 ( -0.334 -0.104 1.342) 1.386 3.825 ( -0.334 0.104 1.342) 1.386 4.123 ( -0.069 -0.364 -0.190) 0.416 4.123 ( -0.069 0.364 -0.190) 0.416 4.135 ( 0.076 -0.349 -0.415) 0.548 4.135 ( 0.076 0.349 -0.415) 0.548 4.505 ( 0.254 -0.502 1.547) 1.647 4.505 ( 0.254 0.502 1.547) 1.647 4.561 ( -0.732 -1.298 0.640) 1.622 4.561 ( -0.732 1.298 0.640) 1.622 4.639 ( 1.093 -0.725 -0.551) 1.422 4.639 ( 1.093 0.725 -0.551) 1.422 4.759 ( -0.792 -1.393 -0.517) 1.684 4.759 ( -0.792 1.393 -0.517) 1.684 5.220 ( 0.354 -1.063 -0.626) 1.283 5.220 ( 0.354 1.063 -0.626) 1.283 5.251 ( -0.005 -0.467 0.408) 0.620 5.251 ( -0.005 0.467 0.408) 0.620 5.295 ( -0.782 -0.443 -0.987) 1.335 5.295 ( -0.782 0.443 -0.987) 1.335 5.348 ( 0.224 -0.429 -0.643) 0.805 5.348 ( 0.224 0.429 -0.643) 0.805 5.546 ( -1.165 -2.529 -0.691) 2.869 5.546 ( -1.165 2.529 -0.691) 2.869 5.634 ( 3.328 -1.533 -1.500) 3.960 5.634 ( 3.328 1.533 -1.500) 3.960 5.802 ( -2.586 -2.718 -1.041) 3.894 5.802 ( -2.586 2.718 -1.041) 3.894 5.895 ( 1.690 -2.872 -0.856) 3.441 5.895 ( 1.690 2.872 -0.856) 3.441 7.302 ( -0.120 -1.678 0.846) 1.883 7.302 ( -0.120 1.678 0.846) 1.883 7.415 ( 0.968 -1.647 -0.025) 1.911 7.415 ( 0.968 1.647 -0.025) 1.911 7.539 ( -1.262 -0.234 -1.481) 1.960 7.539 ( -1.262 0.234 -1.481) 1.960 7.625 ( 0.870 -1.143 -1.571) 2.128 7.625 ( 0.870 1.143 -1.571) 2.128 8.099 ( -0.487 -1.139 -0.048) 1.240 8.099 ( -0.487 1.139 -0.048) 1.240 8.135 ( 0.417 -1.461 -0.208) 1.534 8.135 ( 0.417 1.461 -0.208) 1.534 8.213 ( 0.215 -1.024 -0.983) 1.436 8.213 ( 0.215 1.024 -0.983) 1.436 8.246 ( 0.350 -0.418 -1.476) 1.573 8.246 ( 0.350 0.418 -1.476) 1.573 8.367 ( -1.104 -0.168 -0.404) 1.188 8.367 ( -1.104 0.168 -0.404) 1.188 8.444 ( 0.895 -0.820 -0.525) 1.323 8.444 ( 0.895 0.820 -0.525) 1.323 12.835 ( -1.136 -1.220 0.185) 1.678 12.835 ( -1.136 1.220 0.185) 1.678 12.877 ( 1.105 -0.969 0.133) 1.476 12.877 ( 1.105 0.969 0.133) 1.476 ======================= Grid point 30 (16/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 8.266 0.000 9.653) 12.708 0.533 ( -0.477 0.000 8.680) 8.693 0.697 ( -4.480 0.000 0.043) 4.480 0.760 ( -1.241 0.000 -6.856) 6.968 0.826 ( -1.157 0.000 14.406) 14.452 0.866 ( -1.978 0.000 9.224) 9.434 0.891 ( -3.139 0.000 7.781) 8.390 0.952 ( -0.138 0.000 11.568) 11.569 0.998 ( -3.251 0.000 8.331) 8.943 1.032 ( 1.571 0.000 -1.692) 2.309 1.048 ( -0.770 0.000 13.387) 13.410 1.086 ( -0.939 0.000 0.932) 1.323 1.162 ( 2.934 0.000 3.850) 4.840 1.191 ( -1.998 0.000 7.482) 7.744 1.243 ( -0.000 0.000 -2.388) 2.388 1.286 ( 0.607 0.000 -3.137) 3.195 1.286 ( -0.946 0.000 3.086) 3.227 1.324 ( -1.491 0.000 6.324) 6.497 1.346 ( -0.433 0.000 -2.456) 2.494 1.358 ( -0.643 0.000 4.249) 4.297 1.427 ( 2.638 0.000 -3.893) 4.702 1.433 ( 0.350 0.000 -3.183) 3.202 1.446 ( -0.336 0.000 2.894) 2.914 1.477 ( 0.230 0.000 0.653) 0.692 1.555 ( 0.398 0.000 -4.297) 4.316 1.559 ( 0.155 0.000 -4.733) 4.736 1.577 ( 0.518 0.000 -3.474) 3.513 1.604 ( 2.467 0.000 -3.692) 4.440 1.666 ( 0.158 0.000 -5.594) 5.596 1.712 ( -1.100 0.000 2.243) 2.499 1.749 ( 0.357 0.000 -7.078) 7.087 1.832 ( -1.847 0.000 1.107) 2.153 1.880 ( -0.603 0.000 4.684) 4.723 1.893 ( 1.385 0.000 -3.800) 4.045 1.931 ( -0.158 0.000 -2.857) 2.861 1.963 ( -0.763 0.000 2.895) 2.994 2.021 ( -1.167 0.000 2.965) 3.186 2.043 ( 0.451 0.000 -2.433) 2.475 2.092 ( -0.005 0.000 -2.187) 2.187 2.116 ( -0.336 0.000 -1.260) 1.304 2.147 ( 0.133 0.000 1.383) 1.389 2.225 ( 0.866 0.000 -0.826) 1.197 2.387 ( 2.059 0.000 0.627) 2.152 2.410 ( -0.668 0.000 1.312) 1.472 2.450 ( 1.612 0.000 -0.335) 1.646 2.466 ( 0.381 0.000 0.907) 0.984 2.481 ( -0.687 0.000 -0.109) 0.696 2.492 ( -1.118 0.000 -0.422) 1.195 2.553 ( 1.298 0.000 1.353) 1.875 2.575 ( -0.316 0.000 0.425) 0.529 2.587 ( -0.118 0.000 -0.538) 0.551 2.595 ( -0.016 0.000 -0.318) 0.319 2.615 ( -0.885 0.000 0.480) 1.007 2.617 ( -0.436 0.000 -0.064) 0.441 2.676 ( -0.212 0.000 0.049) 0.217 2.693 ( -0.164 0.000 -0.679) 0.699 2.755 ( -0.649 0.000 0.348) 0.736 2.813 ( 1.105 0.000 -1.699) 2.027 3.004 ( -0.282 0.000 -0.156) 0.322 3.016 ( -0.222 0.000 -0.617) 0.655 3.038 ( 0.165 0.000 0.219) 0.274 3.045 ( -0.171 0.000 0.009) 0.171 3.045 ( 0.412 0.000 -0.099) 0.424 3.054 ( -0.457 0.000 -0.277) 0.534 3.130 ( -0.047 0.000 0.399) 0.402 3.138 ( 0.108 0.000 -0.301) 0.319 3.156 ( 0.096 0.000 -0.323) 0.337 3.178 ( 0.282 0.000 -0.795) 0.843 3.258 ( -0.258 0.000 0.617) 0.669 3.314 ( 0.252 0.000 1.261) 1.286 3.328 ( 0.340 0.000 -2.255) 2.280 3.376 ( 0.011 0.000 -1.492) 1.492 3.391 ( -0.489 0.000 3.713) 3.745 3.395 ( -0.642 0.000 3.858) 3.911 3.542 ( 0.233 0.000 -2.608) 2.618 3.549 ( 0.541 0.000 -2.567) 2.623 3.835 ( 0.023 0.000 0.832) 0.832 3.850 ( -0.347 0.000 1.052) 1.108 3.858 ( 0.161 0.000 1.978) 1.985 3.900 ( -0.930 0.000 -0.317) 0.982 4.116 ( -0.369 0.000 0.434) 0.570 4.130 ( 0.212 0.000 0.396) 0.449 4.140 ( 0.174 0.000 -0.492) 0.522 4.142 ( -0.561 0.000 -0.284) 0.628 4.524 ( -0.260 0.000 1.571) 1.592 4.535 ( -0.126 0.000 1.229) 1.235 4.567 ( 0.009 0.000 -0.276) 0.276 4.584 ( 0.136 0.000 -0.743) 0.755 4.588 ( 0.783 0.000 0.945) 1.227 4.639 ( -0.156 0.000 -1.262) 1.271 4.735 ( 0.298 0.000 0.338) 0.451 4.766 ( 0.532 0.000 -0.741) 0.912 5.216 ( 1.234 0.000 -0.478) 1.323 5.227 ( -0.621 0.000 -0.749) 0.972 5.256 ( 0.714 0.000 -0.017) 0.715 5.264 ( -0.302 0.000 0.072) 0.310 5.275 ( 0.235 0.000 0.130) 0.269 5.285 ( -1.318 0.000 -1.035) 1.676 5.297 ( -0.589 0.000 -0.885) 1.063 5.300 ( -0.450 0.000 -0.739) 0.865 5.464 ( -0.339 0.000 1.394) 1.434 5.500 ( -0.173 0.000 1.936) 1.944 5.550 ( 0.450 0.000 -2.264) 2.308 5.612 ( 0.324 0.000 -2.843) 2.861 5.760 ( 0.366 0.000 1.353) 1.402 5.815 ( 1.632 0.000 -1.140) 1.991 5.843 ( -0.646 0.000 0.421) 0.771 5.931 ( 0.494 0.000 -3.273) 3.310 7.290 ( -1.134 0.000 2.989) 3.197 7.299 ( 0.249 0.000 2.933) 2.944 7.437 ( 0.917 0.000 -2.920) 3.061 7.449 ( 0.144 0.000 -3.353) 3.356 7.475 ( 0.349 0.000 2.255) 2.281 7.527 ( 0.223 0.000 -0.754) 0.786 7.555 ( -0.611 0.000 -1.059) 1.222 7.602 ( 0.676 0.000 -2.614) 2.700 8.114 ( -0.371 0.000 0.843) 0.921 8.118 ( 0.086 0.000 1.580) 1.582 8.120 ( -0.130 0.000 0.159) 0.205 8.142 ( 0.819 0.000 -1.599) 1.796 8.166 ( 0.325 0.000 -0.905) 0.962 8.177 ( -0.783 0.000 -1.398) 1.602 8.197 ( 0.281 0.000 -2.011) 2.030 8.207 ( 0.404 0.000 -2.008) 2.048 8.348 ( -0.238 0.000 -0.225) 0.327 8.357 ( 0.824 0.000 -0.542) 0.986 8.430 ( -0.261 0.000 0.079) 0.273 8.460 ( 0.306 0.000 -1.095) 1.137 12.804 ( -0.041 0.000 0.990) 0.991 12.847 ( 0.153 0.000 -0.836) 0.850 12.888 ( -0.425 0.000 0.410) 0.591 12.911 ( 0.068 0.000 -0.543) 0.547 ======================= Grid point 31 (17/30) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -0.002 0.000 4.289) 4.289 0.581 ( 0.959 0.000 8.431) 8.485 0.654 ( 0.796 0.000 3.281) 3.376 0.735 ( 0.922 0.000 -5.825) 5.897 0.800 ( -2.802 0.000 7.101) 7.634 0.822 ( -2.451 0.000 7.543) 7.932 0.871 ( 0.024 0.000 12.191) 12.191 0.950 ( -3.217 0.000 12.532) 12.938 1.010 ( 0.775 0.000 9.871) 9.902 1.015 ( -5.037 0.000 13.182) 14.111 1.070 ( 1.230 0.000 -2.111) 2.443 1.106 ( 1.746 0.000 1.462) 2.277 1.182 ( -1.862 0.000 4.109) 4.512 1.215 ( 0.059 0.000 6.268) 6.268 1.245 ( 1.005 0.000 -2.406) 2.607 1.281 ( 0.075 0.000 2.449) 2.450 1.288 ( 0.425 0.000 -2.944) 2.974 1.311 ( -1.190 0.000 7.961) 8.050 1.315 ( -1.262 0.000 -2.782) 3.055 1.391 ( 1.261 0.000 3.430) 3.654 1.396 ( -1.442 0.000 -3.265) 3.570 1.414 ( -2.814 0.000 2.846) 4.003 1.431 ( -1.078 0.000 -3.422) 3.588 1.463 ( -1.108 0.000 -1.200) 1.633 1.545 ( 0.043 0.000 -2.944) 2.944 1.545 ( 0.403 0.000 -2.587) 2.619 1.581 ( 1.201 0.000 -4.631) 4.785 1.618 ( -0.184 0.000 -5.307) 5.311 1.667 ( 1.242 0.000 -4.641) 4.804 1.711 ( 0.373 0.000 1.481) 1.527 1.742 ( 1.353 0.000 -7.141) 7.268 1.829 ( 1.200 0.000 2.098) 2.417 1.877 ( -0.976 0.000 4.730) 4.830 1.900 ( 0.246 0.000 -3.776) 3.784 1.960 ( -0.443 0.000 3.124) 3.155 1.960 ( 2.399 0.000 -2.017) 3.134 2.008 ( -0.526 0.000 3.903) 3.938 2.039 ( 0.165 0.000 -2.587) 2.593 2.097 ( 0.427 0.000 -1.165) 1.241 2.104 ( 0.802 0.000 -2.003) 2.157 2.177 ( 0.870 0.000 1.606) 1.827 2.245 ( 0.469 0.000 -1.438) 1.513 2.352 ( -2.548 0.000 -0.546) 2.606 2.416 ( -1.188 0.000 -0.192) 1.203 2.457 ( 0.101 0.000 -0.199) 0.224 2.468 ( -0.277 0.000 -0.166) 0.323 2.492 ( 0.966 0.000 0.986) 1.380 2.505 ( 1.446 0.000 0.535) 1.542 2.556 ( -2.001 0.000 0.529) 2.070 2.572 ( 0.092 0.000 0.312) 0.326 2.577 ( -0.266 0.000 -0.899) 0.937 2.588 ( -0.229 0.000 -0.332) 0.404 2.608 ( 0.529 0.000 1.475) 1.567 2.618 ( 0.587 0.000 0.098) 0.595 2.667 ( -1.201 0.000 0.015) 1.201 2.671 ( 0.099 0.000 -0.605) 0.613 2.759 ( 0.649 0.000 0.919) 1.125 2.847 ( 1.279 0.000 -1.981) 2.358 3.003 ( 0.221 0.000 0.139) 0.261 3.015 ( 0.372 0.000 -0.238) 0.442 3.032 ( -0.328 0.000 0.094) 0.342 3.043 ( -0.268 0.000 -0.347) 0.438 3.052 ( 0.316 0.000 0.200) 0.374 3.056 ( 0.448 0.000 0.002) 0.448 3.126 ( -0.237 0.000 0.204) 0.313 3.136 ( -0.176 0.000 -0.278) 0.328 3.155 ( -0.088 0.000 -0.286) 0.300 3.182 ( 0.183 0.000 -1.234) 1.247 3.262 ( 0.287 0.000 1.007) 1.047 3.312 ( -0.692 0.000 0.899) 1.134 3.324 ( 0.122 0.000 -2.327) 2.330 3.376 ( 0.416 0.000 -1.469) 1.526 3.392 ( -0.593 0.000 3.707) 3.755 3.394 ( -0.544 0.000 3.865) 3.903 3.541 ( 0.409 0.000 -2.545) 2.577 3.550 ( 0.362 0.000 -2.625) 2.650 3.847 ( -0.227 0.000 1.026) 1.050 3.852 ( 1.186 0.000 1.045) 1.581 3.862 ( -0.394 0.000 1.953) 1.992 3.865 ( -1.642 0.000 0.353) 1.680 4.115 ( 0.083 0.000 0.568) 0.574 4.132 ( -0.166 0.000 0.323) 0.363 4.134 ( -0.018 0.000 0.024) 0.030 4.143 ( 0.184 0.000 -0.390) 0.431 4.524 ( -0.202 0.000 1.464) 1.478 4.534 ( -0.295 0.000 1.350) 1.382 4.566 ( 0.035 0.000 -0.337) 0.339 4.585 ( 0.082 0.000 -0.667) 0.672 4.594 ( -0.793 0.000 0.752) 1.093 4.626 ( -0.206 0.000 -1.251) 1.268 4.732 ( -0.350 0.000 0.234) 0.421 4.776 ( 0.331 0.000 -1.010) 1.063 5.217 ( 0.186 0.000 -0.904) 0.922 5.218 ( -0.934 0.000 -0.328) 0.990 5.258 ( -0.152 0.000 0.193) 0.245 5.269 ( 0.096 0.000 0.544) 0.552 5.287 ( 0.528 0.000 -0.239) 0.580 5.288 ( 1.576 0.000 -0.964) 1.848 5.293 ( 0.413 0.000 -0.477) 0.631 5.303 ( 0.821 0.000 -0.638) 1.039 5.470 ( 0.451 0.000 1.542) 1.606 5.494 ( -0.953 0.000 1.812) 2.047 5.567 ( 1.561 0.000 -2.411) 2.872 5.597 ( -0.757 0.000 -2.713) 2.817 5.779 ( 0.425 0.000 1.224) 1.296 5.817 ( -1.030 0.000 0.551) 1.168 5.860 ( 2.099 0.000 -2.898) 3.578 5.911 ( -1.134 0.000 -3.419) 3.602 7.277 ( -0.728 0.000 3.027) 3.114 7.313 ( -0.128 0.000 2.895) 2.898 7.434 ( 0.088 0.000 -3.275) 3.277 7.457 ( 1.091 0.000 -3.384) 3.555 7.487 ( -0.444 0.000 1.638) 1.697 7.535 ( 0.496 0.000 -1.029) 1.142 7.543 ( 0.325 0.000 -0.447) 0.553 7.601 ( 0.034 0.000 -2.803) 2.803 8.111 ( -0.275 0.000 1.495) 1.520 8.120 ( -0.076 0.000 1.031) 1.034 8.128 ( 0.629 0.000 -0.147) 0.646 8.147 ( -0.486 0.000 -1.041) 1.149 8.157 ( -0.763 0.000 -0.700) 1.036 8.167 ( 0.967 0.000 -1.814) 2.055 8.198 ( 0.371 0.000 -1.877) 1.913 8.207 ( 0.242 0.000 -2.189) 2.203 8.361 ( 1.208 0.000 -0.323) 1.250 8.378 ( 0.710 0.000 -0.928) 1.169 8.416 ( -0.632 0.000 0.120) 0.643 8.448 ( -0.786 0.000 -1.037) 1.301 12.826 ( 1.662 0.000 0.903) 1.891 12.860 ( -1.972 0.000 0.860) 2.152 12.863 ( 1.499 0.000 -0.798) 1.698 12.895 ( -1.290 0.000 -0.576) 1.413 ======================= Grid point 32 (18/30) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -11.029 0.000 6.052) 12.581 0.565 ( -4.138 0.000 7.844) 8.868 0.722 ( 2.715 0.000 3.628) 4.532 0.762 ( 2.459 0.000 -0.801) 2.586 0.849 ( 1.025 0.000 5.058) 5.161 0.852 ( -1.476 0.000 10.703) 10.805 0.884 ( -0.735 0.000 8.960) 8.990 0.909 ( -2.037 0.000 13.155) 13.312 0.997 ( -0.744 0.000 11.832) 11.856 1.042 ( -1.639 0.000 -4.079) 4.396 1.056 ( -1.215 0.000 9.301) 9.380 1.123 ( -1.645 0.000 1.758) 2.407 1.125 ( -1.545 0.000 1.831) 2.396 1.210 ( -2.241 0.000 8.336) 8.632 1.257 ( -0.186 0.000 -2.697) 2.704 1.279 ( 0.927 0.000 -3.104) 3.239 1.289 ( -0.556 0.000 4.706) 4.739 1.320 ( 2.179 0.000 -0.468) 2.229 1.324 ( -0.504 0.000 5.490) 5.513 1.381 ( -1.719 0.000 4.224) 4.560 1.386 ( 2.046 0.000 -4.424) 4.874 1.417 ( 0.802 0.000 -3.268) 3.365 1.421 ( 1.176 0.000 2.469) 2.735 1.453 ( 0.947 0.000 0.509) 1.076 1.540 ( 0.847 0.000 -2.573) 2.708 1.559 ( 1.210 0.000 -4.088) 4.263 1.586 ( 0.282 0.000 -4.238) 4.247 1.592 ( 0.051 0.000 -5.732) 5.732 1.676 ( 0.877 0.000 -5.233) 5.306 1.722 ( -0.144 0.000 1.879) 1.884 1.755 ( 1.503 0.000 -7.060) 7.218 1.858 ( -0.202 0.000 2.334) 2.343 1.876 ( -0.519 0.000 4.620) 4.649 1.884 ( 0.086 0.000 -3.907) 3.908 1.966 ( -0.182 0.000 3.408) 3.413 1.968 ( -1.064 0.000 -2.905) 3.094 2.020 ( 0.216 0.000 2.901) 2.909 2.039 ( 0.465 0.000 -2.300) 2.347 2.098 ( 0.290 0.000 -1.680) 1.705 2.119 ( 0.274 0.000 -2.271) 2.287 2.171 ( -1.562 0.000 1.356) 2.068 2.231 ( -0.888 0.000 -0.682) 1.120 2.349 ( 2.380 0.000 1.723) 2.938 2.373 ( -1.097 0.000 -0.846) 1.386 2.463 ( -0.270 0.000 0.259) 0.375 2.463 ( -0.401 0.000 -0.396) 0.563 2.506 ( -0.164 0.000 0.176) 0.240 2.506 ( -1.138 0.000 -0.041) 1.139 2.530 ( 0.126 0.000 1.547) 1.552 2.577 ( 0.055 0.000 0.471) 0.474 2.583 ( 0.903 0.000 -0.700) 1.142 2.588 ( 0.206 0.000 -0.382) 0.434 2.617 ( 0.177 0.000 0.488) 0.519 2.630 ( -0.447 0.000 0.806) 0.922 2.663 ( 1.681 0.000 -0.864) 1.890 2.678 ( 0.252 0.000 -0.301) 0.393 2.768 ( -0.349 0.000 0.953) 1.015 2.835 ( -1.430 0.000 -2.122) 2.559 3.008 ( 0.052 0.000 0.073) 0.090 3.021 ( 0.047 0.000 -0.444) 0.447 3.030 ( 0.190 0.000 0.150) 0.242 3.041 ( 0.096 0.000 -0.316) 0.330 3.053 ( -0.289 0.000 0.091) 0.303 3.061 ( -0.069 0.000 -0.060) 0.092 3.126 ( 0.127 0.000 0.460) 0.477 3.135 ( 0.212 0.000 -0.347) 0.406 3.154 ( 0.147 0.000 -0.430) 0.454 3.178 ( -0.002 0.000 -1.076) 1.076 3.266 ( -0.367 0.000 0.475) 0.600 3.303 ( -0.050 0.000 1.277) 1.278 3.324 ( 0.514 0.000 -1.921) 1.989 3.379 ( 0.274 0.000 -1.731) 1.753 3.390 ( -0.596 0.000 3.710) 3.758 3.395 ( -0.540 0.000 3.860) 3.898 3.543 ( 0.540 0.000 -2.567) 2.623 3.548 ( 0.240 0.000 -2.599) 2.610 3.841 ( -0.701 0.000 0.626) 0.940 3.849 ( 0.071 0.000 1.441) 1.442 3.856 ( -0.599 0.000 1.458) 1.576 3.889 ( 1.607 0.000 0.502) 1.683 4.122 ( 0.327 0.000 0.534) 0.626 4.125 ( -0.471 0.000 0.308) 0.563 4.137 ( 0.252 0.000 -0.342) 0.425 4.146 ( 0.231 0.000 -0.346) 0.416 4.524 ( -0.216 0.000 1.481) 1.497 4.533 ( -0.167 0.000 1.359) 1.369 4.566 ( 0.092 0.000 -0.297) 0.311 4.579 ( -0.364 0.000 0.772) 0.854 4.584 ( 0.100 0.000 -0.711) 0.718 4.631 ( 0.894 0.000 -1.080) 1.402 4.728 ( -0.163 0.000 0.979) 0.992 4.769 ( -0.445 0.000 -0.991) 1.087 5.205 ( -0.046 0.000 -0.482) 0.484 5.226 ( 0.710 0.000 -0.646) 0.960 5.255 ( -0.293 0.000 0.169) 0.338 5.268 ( -0.200 0.000 0.250) 0.320 5.282 ( -0.677 0.000 -0.300) 0.741 5.289 ( 0.101 0.000 -0.648) 0.656 5.300 ( 0.122 0.000 -0.664) 0.675 5.333 ( 0.484 0.000 -2.073) 2.129 5.475 ( -0.988 0.000 1.475) 1.776 5.489 ( 0.500 0.000 1.862) 1.928 5.563 ( -0.789 0.000 -2.410) 2.535 5.600 ( 1.514 0.000 -2.716) 3.109 5.764 ( -1.175 0.000 1.550) 1.945 5.832 ( -2.490 0.000 -1.928) 3.149 5.833 ( 1.241 0.000 0.365) 1.293 5.915 ( 1.807 0.000 -3.435) 3.882 7.281 ( 0.107 0.000 3.087) 3.089 7.309 ( -1.029 0.000 2.842) 3.022 7.430 ( 0.552 0.000 -3.281) 3.328 7.460 ( 0.130 0.000 -3.258) 3.261 7.473 ( -0.795 0.000 1.845) 2.009 7.533 ( -0.397 0.000 -0.438) 0.591 7.558 ( 0.642 0.000 -0.664) 0.923 7.595 ( 0.554 0.000 -2.960) 3.012 8.112 ( -0.081 0.000 1.642) 1.644 8.120 ( -0.347 0.000 1.357) 1.401 8.129 ( -0.665 0.000 -0.213) 0.699 8.136 ( 0.087 0.000 -1.414) 1.417 8.153 ( 0.918 0.000 -1.119) 1.447 8.183 ( 0.713 0.000 -1.604) 1.755 8.202 ( 0.341 0.000 -1.967) 1.997 8.203 ( 0.189 0.000 -2.060) 2.069 8.362 ( -1.118 0.000 -0.434) 1.199 8.367 ( -0.889 0.000 -0.232) 0.919 8.423 ( 0.742 0.000 -0.060) 0.744 8.445 ( 0.996 0.000 -1.072) 1.463 12.821 ( -1.684 0.000 1.005) 1.961 12.862 ( -1.256 0.000 -0.727) 1.451 12.870 ( 1.751 0.000 0.553) 1.836 12.895 ( 1.448 0.000 -0.668) 1.595 ======================= Grid point 33 (19/30) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 6.609 5.483 6.775) 10.938 0.529 ( -0.080 2.264 7.327) 7.669 0.680 ( -2.027 -2.804 -2.794) 4.447 0.720 ( -0.917 -2.868 -1.027) 3.181 0.780 ( -0.971 -1.033 6.331) 6.487 0.859 ( -3.300 -1.024 6.989) 7.796 0.910 ( -1.599 2.926 10.908) 11.406 0.985 ( -1.801 1.667 11.089) 11.358 1.002 ( -0.734 -5.154 1.192) 5.340 1.034 ( -0.080 -2.594 1.165) 2.845 1.051 ( -2.660 0.507 3.037) 4.069 1.107 ( 0.126 -0.419 10.787) 10.796 1.132 ( 1.245 -2.820 -0.668) 3.155 1.150 ( -0.569 -0.283 2.719) 2.792 1.192 ( -0.142 -3.241 2.471) 4.078 1.242 ( 0.627 0.663 2.141) 2.327 1.292 ( 0.296 0.817 0.082) 0.872 1.308 ( 0.060 -1.045 1.914) 2.182 1.348 ( 1.720 -2.438 -0.798) 3.089 1.350 ( -1.347 1.076 3.967) 4.325 1.373 ( -0.609 -1.799 -0.682) 2.018 1.405 ( 0.615 -0.179 1.129) 1.298 1.482 ( -1.711 0.501 -0.465) 1.843 1.490 ( -0.014 0.148 -0.444) 0.468 1.540 ( 1.523 -0.782 -1.181) 2.079 1.572 ( 0.417 -0.883 -1.708) 1.968 1.606 ( 0.294 1.918 -3.286) 3.816 1.626 ( 0.732 1.648 0.105) 1.806 1.702 ( -0.375 1.377 -2.229) 2.647 1.727 ( -0.669 2.892 -3.253) 4.404 1.784 ( 0.452 2.617 -5.286) 5.915 1.853 ( -0.916 1.441 0.092) 1.710 1.888 ( 0.652 -0.914 -3.251) 3.439 1.893 ( -0.368 0.398 2.340) 2.402 1.921 ( -0.337 0.410 -0.998) 1.131 1.948 ( -0.339 0.043 1.421) 1.462 2.022 ( 0.401 -2.006 -2.210) 3.011 2.050 ( -0.386 1.407 1.193) 1.884 2.076 ( 0.304 -1.548 -1.545) 2.208 2.112 ( -0.678 0.191 -0.998) 1.221 2.178 ( 0.698 2.874 2.358) 3.782 2.245 ( 0.608 1.134 0.255) 1.312 2.381 ( -1.006 -1.584 0.684) 1.997 2.402 ( 1.493 0.789 0.670) 1.817 2.432 ( -0.486 -1.585 0.019) 1.658 2.467 ( 0.347 -0.354 -0.486) 0.694 2.498 ( 0.956 1.773 0.741) 2.147 2.503 ( -0.356 0.516 0.008) 0.626 2.555 ( 0.657 0.238 0.850) 1.100 2.564 ( -0.157 -0.279 0.929) 0.983 2.578 ( -0.782 -0.697 -0.381) 1.115 2.604 ( 0.162 0.189 -0.493) 0.553 2.615 ( 0.550 0.558 -0.562) 0.965 2.623 ( -0.776 0.139 -0.138) 0.800 2.664 ( 0.155 -1.032 0.162) 1.056 2.677 ( -0.451 -1.469 -0.589) 1.646 2.759 ( -0.689 0.675 0.935) 1.344 2.807 ( 0.518 -0.725 -0.346) 0.956 3.001 ( -0.265 0.087 -0.064) 0.286 3.017 ( -0.302 -0.182 -0.405) 0.537 3.041 ( 0.011 0.237 0.097) 0.256 3.049 ( 0.356 0.336 0.167) 0.517 3.050 ( 0.166 0.328 -0.199) 0.418 3.059 ( -0.383 0.395 -0.114) 0.562 3.133 ( -0.001 0.409 0.395) 0.569 3.143 ( 0.105 0.384 -0.264) 0.478 3.156 ( 0.018 0.009 -0.232) 0.233 3.174 ( 0.163 -0.435 -0.652) 0.800 3.259 ( -0.259 0.219 0.614) 0.701 3.303 ( -0.015 -1.621 0.080) 1.623 3.317 ( 0.185 0.068 0.828) 0.851 3.349 ( -0.082 -1.469 1.015) 1.788 3.420 ( -0.264 2.424 1.099) 2.674 3.435 ( -0.131 2.869 0.377) 2.897 3.531 ( 0.301 -1.384 -2.521) 2.891 3.545 ( 0.382 -0.582 -2.844) 2.928 3.828 ( -0.033 -0.457 1.116) 1.207 3.845 ( -0.415 -0.610 0.903) 1.166 3.852 ( 0.206 -0.415 1.461) 1.533 3.872 ( -0.492 -1.917 0.599) 2.068 4.116 ( -0.312 -0.055 0.227) 0.390 4.125 ( 0.049 -0.371 0.150) 0.403 4.132 ( -0.193 -0.618 -0.080) 0.652 4.135 ( 0.191 -0.468 -0.545) 0.743 4.536 ( 0.099 0.942 1.530) 1.800 4.541 ( -0.415 0.620 1.470) 1.648 4.567 ( 0.080 -0.152 0.519) 0.547 4.578 ( -0.325 0.241 0.239) 0.470 4.619 ( 0.818 1.459 -0.931) 1.914 4.639 ( -0.145 -0.048 -1.199) 1.209 4.729 ( 0.037 -0.149 0.495) 0.518 4.758 ( 0.495 -0.708 -0.678) 1.098 5.210 ( 0.529 -0.291 -0.338) 0.692 5.222 ( -0.449 -0.648 -0.759) 1.094 5.251 ( 0.026 -0.067 -0.273) 0.282 5.260 ( 0.584 -0.050 -0.410) 0.715 5.263 ( -0.093 -0.265 0.229) 0.362 5.288 ( -0.351 -0.958 -0.247) 1.050 5.308 ( -0.035 1.003 -0.863) 1.323 5.314 ( -0.284 1.002 -1.269) 1.642 5.483 ( -0.204 1.634 0.827) 1.842 5.536 ( 0.021 0.354 -0.892) 0.960 5.560 ( -0.156 2.616 -1.487) 3.013 5.615 ( 0.166 0.098 -2.574) 2.582 5.769 ( 0.556 0.848 1.038) 1.451 5.808 ( 1.461 -0.696 -0.695) 1.761 5.853 ( -0.556 0.945 -0.062) 1.098 5.914 ( 0.218 -1.553 -2.593) 3.030 7.307 ( -0.365 1.359 2.604) 2.960 7.319 ( -0.448 1.657 1.907) 2.566 7.420 ( 0.644 -1.574 -1.252) 2.111 7.429 ( 0.032 -1.046 -2.191) 2.428 7.493 ( 0.303 0.952 0.220) 1.023 7.518 ( 0.004 -0.614 -0.171) 0.638 7.567 ( -0.160 0.857 -1.804) 2.003 7.597 ( 0.584 -0.507 -2.554) 2.668 8.106 ( 0.399 -0.510 0.903) 1.111 8.112 ( 0.012 -0.392 -0.120) 0.410 8.120 ( -0.388 0.336 0.941) 1.072 8.152 ( 0.119 -0.879 -0.592) 1.067 8.162 ( 0.248 1.131 -1.136) 1.621 8.188 ( -0.259 0.823 -1.395) 1.640 8.195 ( 0.068 -0.157 -1.993) 2.000 8.211 ( 0.428 0.207 -1.937) 1.994 8.346 ( -0.125 -0.108 -0.227) 0.281 8.352 ( 0.597 -0.353 -0.435) 0.819 8.433 ( -0.151 0.352 -0.101) 0.396 8.455 ( 0.241 -0.474 -0.937) 1.078 12.810 ( -0.019 0.550 0.739) 0.922 12.840 ( 0.114 -0.633 -0.524) 0.830 12.887 ( -0.296 0.075 0.429) 0.527 12.905 ( 0.022 -0.533 -0.370) 0.649 ======================= Grid point 34 (20/30) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -1.183 -0.264 3.095) 3.324 0.600 ( 0.882 3.366 6.017) 6.951 0.628 ( -0.517 -2.643 -0.939) 2.852 0.711 ( -1.956 -0.562 3.722) 4.242 0.764 ( 1.142 -1.937 0.916) 2.428 0.804 ( -0.920 0.908 6.874) 6.994 0.921 ( -1.537 2.890 11.601) 12.054 0.972 ( -1.865 1.086 12.090) 12.281 1.025 ( 1.545 -3.721 4.134) 5.773 1.047 ( 1.488 -2.719 0.856) 3.215 1.057 ( 0.328 -2.134 3.116) 3.791 1.108 ( -2.492 0.889 5.757) 6.336 1.135 ( -0.103 -3.429 3.038) 4.583 1.149 ( -0.466 -1.489 -0.095) 1.563 1.206 ( -0.419 -2.081 2.464) 3.252 1.254 ( -0.723 1.007 1.095) 1.654 1.293 ( -0.701 -1.314 0.704) 1.648 1.309 ( -0.072 0.836 1.250) 1.505 1.321 ( -1.373 -0.886 1.187) 2.020 1.327 ( -1.664 0.101 3.044) 3.470 1.368 ( -2.799 -2.210 -0.765) 3.647 1.408 ( 1.242 -1.233 0.275) 1.771 1.459 ( -0.661 2.135 1.085) 2.485 1.469 ( -0.095 -0.144 0.175) 0.246 1.553 ( 0.083 -1.431 -0.907) 1.696 1.577 ( 0.147 -1.306 -2.859) 3.147 1.594 ( -0.264 3.337 -1.805) 3.803 1.626 ( -0.122 0.873 -2.200) 2.370 1.692 ( 0.418 1.238 -1.942) 2.341 1.723 ( 1.095 2.940 -2.779) 4.191 1.785 ( 1.181 2.646 -5.204) 5.956 1.858 ( 1.062 1.841 0.871) 2.297 1.886 ( -0.428 0.174 -0.475) 0.663 1.895 ( 0.347 -1.094 -0.149) 1.158 1.929 ( 0.594 0.162 0.930) 1.115 1.952 ( 0.246 0.141 0.854) 0.900 2.026 ( 0.416 -1.274 -1.550) 2.049 2.050 ( 0.137 1.082 0.319) 1.137 2.082 ( 0.536 -1.240 -1.159) 1.780 2.100 ( 0.226 0.385 -0.871) 0.978 2.209 ( 0.645 2.608 1.588) 3.121 2.252 ( -0.394 0.882 -0.585) 1.129 2.359 ( -0.582 0.225 0.826) 1.035 2.414 ( -0.927 -1.444 -0.166) 1.724 2.431 ( 0.614 -0.254 0.274) 0.718 2.458 ( -0.637 -0.898 -0.251) 1.129 2.498 ( 0.135 1.140 0.413) 1.220 2.531 ( 0.414 0.564 -0.179) 0.722 2.551 ( -0.050 -1.545 0.272) 1.570 2.557 ( -0.631 0.315 0.792) 1.060 2.581 ( -0.679 0.036 -0.240) 0.721 2.592 ( -0.496 0.098 -0.829) 0.971 2.604 ( 0.313 0.192 0.822) 0.900 2.625 ( 0.476 0.737 -0.305) 0.929 2.650 ( -1.011 -1.196 0.008) 1.566 2.671 ( 0.375 -0.469 -0.809) 1.007 2.766 ( 0.645 0.885 1.515) 1.869 2.835 ( 1.027 -1.336 -0.409) 1.734 3.000 ( 0.149 0.031 0.282) 0.321 3.015 ( 0.321 -0.225 -0.115) 0.409 3.038 ( -0.143 0.441 -0.044) 0.466 3.047 ( -0.295 0.188 -0.252) 0.431 3.057 ( 0.180 0.489 0.311) 0.607 3.063 ( 0.452 0.498 -0.027) 0.673 3.131 ( -0.219 0.446 0.175) 0.527 3.140 ( -0.233 0.371 -0.221) 0.491 3.154 ( -0.110 -0.114 -0.227) 0.277 3.174 ( 0.061 -0.671 -0.893) 1.119 3.261 ( 0.181 0.064 0.864) 0.885 3.298 ( -0.276 -1.619 -0.056) 1.644 3.317 ( -0.448 0.181 0.700) 0.851 3.352 ( -0.073 -1.427 1.087) 1.795 3.421 ( 0.161 2.301 0.390) 2.340 3.432 ( -0.274 3.014 1.037) 3.199 3.531 ( 0.487 -1.515 -2.646) 3.087 3.544 ( 0.403 -0.482 -2.638) 2.712 3.835 ( -0.003 -0.919 1.138) 1.463 3.838 ( -0.273 -1.326 1.019) 1.695 3.856 ( -0.525 -0.351 0.676) 0.925 3.859 ( -0.254 -0.329 1.393) 1.454 4.114 ( 0.091 -0.043 0.265) 0.284 4.124 ( 0.045 -0.526 0.041) 0.529 4.131 ( -0.040 -0.199 -0.014) 0.203 4.137 ( 0.176 -0.422 -0.389) 0.600 4.533 ( -0.620 0.619 1.679) 1.894 4.542 ( -0.119 0.726 1.461) 1.636 4.567 ( -0.289 -0.360 0.838) 0.956 4.579 ( 0.512 0.726 -0.477) 1.009 4.613 ( -1.027 0.622 -0.522) 1.309 4.625 ( -0.272 -0.106 -1.158) 1.194 4.734 ( 0.209 0.470 0.186) 0.547 4.770 ( 0.386 -0.632 -0.922) 1.183 5.203 ( -0.434 -0.414 -0.085) 0.606 5.220 ( 0.171 -0.594 -1.144) 1.301 5.255 ( 0.097 -0.121 0.204) 0.256 5.266 ( -0.006 0.159 0.379) 0.411 5.278 ( 0.529 -0.526 -0.707) 1.028 5.291 ( 0.785 -0.533 -0.402) 1.031 5.309 ( 0.736 1.082 -0.922) 1.601 5.311 ( 0.241 0.870 -0.939) 1.303 5.496 ( 1.191 2.120 0.781) 2.554 5.524 ( -1.319 2.273 0.651) 2.707 5.566 ( 1.513 -0.063 -1.988) 2.499 5.596 ( -0.982 -0.211 -2.281) 2.492 5.790 ( 0.475 1.041 0.634) 1.308 5.826 ( -0.964 0.877 0.173) 1.315 5.847 ( 1.627 -1.125 -2.189) 2.950 5.891 ( -1.130 -1.726 -2.475) 3.222 7.296 ( -0.779 1.690 2.352) 2.999 7.326 ( -0.037 1.041 2.429) 2.643 7.418 ( -0.039 -1.300 -2.294) 2.637 7.433 ( 0.514 -1.665 -1.037) 2.028 7.502 ( 0.185 0.892 -0.358) 0.979 7.525 ( 0.577 -0.488 -0.676) 1.014 7.559 ( 0.246 1.056 -1.384) 1.758 7.595 ( 0.040 -0.583 -2.549) 2.615 8.109 ( -0.574 0.039 0.972) 1.130 8.118 ( 0.190 -0.040 0.859) 0.881 8.122 ( 0.630 -0.436 -0.157) 0.782 8.144 ( -0.582 -1.030 -0.416) 1.255 8.162 ( 0.026 1.150 -1.019) 1.537 8.181 ( 0.444 1.162 -1.659) 2.074 8.195 ( 0.423 -0.329 -1.757) 1.837 8.210 ( 0.107 0.088 -2.132) 2.136 8.360 ( 1.128 -0.021 -0.287) 1.164 8.372 ( 0.837 -0.509 -0.670) 1.187 8.420 ( -0.709 0.401 -0.089) 0.819 8.443 ( -0.775 -0.500 -0.908) 1.294 12.830 ( 1.547 0.416 0.689) 1.744 12.855 ( 0.721 -0.523 -0.109) 0.898 12.866 ( -1.023 0.293 0.238) 1.090 12.889 ( -1.308 -0.559 -0.395) 1.477 ======================= Grid point 35 (21/30) ======================= q-point: (-0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( -7.251 3.322 4.788) 9.302 0.556 ( -4.057 2.310 6.946) 8.369 0.656 ( 2.931 -6.389 -1.487) 7.185 0.727 ( 1.192 -0.027 6.127) 6.242 0.797 ( -0.523 -2.330 0.030) 2.388 0.870 ( 0.769 1.053 7.221) 7.338 0.906 ( -1.927 1.404 11.649) 11.891 0.986 ( -1.428 2.680 12.130) 12.504 1.026 ( -1.586 -0.611 2.539) 3.055 1.049 ( -0.679 -3.121 -2.497) 4.054 1.074 ( -1.178 1.036 9.080) 9.215 1.099 ( -1.075 0.621 1.760) 2.154 1.114 ( -0.213 -3.430 0.022) 3.436 1.158 ( -0.243 -2.888 3.261) 4.362 1.191 ( -1.073 -3.459 3.155) 4.803 1.238 ( 0.029 -0.501 0.701) 0.862 1.281 ( -0.323 -2.580 0.179) 2.606 1.295 ( 0.036 -1.809 1.995) 2.694 1.306 ( 0.515 0.112 0.234) 0.577 1.342 ( 0.450 -0.031 3.633) 3.661 1.359 ( 2.172 -0.176 -0.241) 2.192 1.404 ( -1.339 1.019 2.143) 2.724 1.468 ( 1.270 2.012 1.440) 2.781 1.495 ( 1.152 -0.182 -2.043) 2.353 1.540 ( -1.054 -1.507 -1.728) 2.524 1.569 ( 0.343 -1.563 -2.161) 2.689 1.596 ( 1.041 3.336 0.220) 3.502 1.618 ( 0.220 1.393 -4.240) 4.469 1.705 ( 0.750 1.172 -1.197) 1.836 1.738 ( 0.946 3.006 -3.515) 4.721 1.791 ( 0.734 2.305 -5.274) 5.803 1.867 ( -0.015 0.067 -1.771) 1.772 1.886 ( 0.106 1.093 0.238) 1.123 1.895 ( -0.424 0.186 1.768) 1.827 1.939 ( -0.384 -0.159 0.891) 0.983 1.956 ( -0.304 -0.438 0.675) 0.860 2.026 ( 0.027 -1.554 -2.001) 2.534 2.052 ( -0.069 1.402 0.596) 1.525 2.080 ( -0.147 -1.550 -1.593) 2.228 2.112 ( 0.762 -0.217 -1.001) 1.277 2.195 ( -2.107 2.173 1.295) 3.292 2.239 ( -0.196 0.425 0.532) 0.709 2.375 ( 1.308 2.079 1.048) 2.671 2.390 ( -0.709 1.398 -0.497) 1.645 2.442 ( -0.059 -1.404 0.131) 1.411 2.443 ( 0.027 -1.391 0.299) 1.423 2.500 ( -0.438 -0.177 1.144) 1.238 2.514 ( -0.699 0.452 -0.284) 0.880 2.545 ( -0.350 0.342 0.501) 0.700 2.567 ( 0.397 -0.388 0.543) 0.777 2.581 ( 0.942 -0.466 -0.603) 1.211 2.592 ( 0.524 0.182 -0.680) 0.878 2.609 ( -0.141 -0.519 0.143) 0.556 2.630 ( -0.324 -0.247 0.300) 0.506 2.645 ( 1.038 -0.585 -0.132) 1.199 2.680 ( 0.436 -0.389 -1.189) 1.325 2.775 ( -0.560 0.795 1.509) 1.795 2.827 ( -1.337 -0.902 -0.463) 1.678 3.005 ( 0.069 0.029 0.088) 0.116 3.022 ( 0.100 -0.226 -0.272) 0.368 3.037 ( 0.100 0.487 0.074) 0.502 3.044 ( 0.069 0.159 -0.172) 0.244 3.055 ( -0.361 0.344 0.198) 0.537 3.066 ( -0.162 0.333 0.010) 0.370 3.130 ( 0.081 0.401 0.382) 0.560 3.139 ( 0.246 0.287 -0.294) 0.478 3.154 ( 0.212 0.048 -0.349) 0.411 3.172 ( 0.127 -0.522 -0.803) 0.966 3.265 ( -0.226 0.010 0.503) 0.551 3.298 ( 0.232 -1.267 0.346) 1.333 3.311 ( -0.055 0.054 0.659) 0.663 3.350 ( -0.345 -1.626 1.240) 2.074 3.423 ( -0.223 2.420 0.589) 2.500 3.433 ( 0.111 2.960 0.640) 3.030 3.533 ( 0.374 -1.447 -2.591) 2.991 3.545 ( 0.455 -0.418 -2.787) 2.855 3.829 ( -0.354 -0.869 1.000) 1.371 3.841 ( 0.103 -0.935 0.949) 1.337 3.854 ( -0.476 -0.175 1.198) 1.301 3.865 ( 0.636 -1.377 1.088) 1.867 4.119 ( 0.241 -0.154 0.230) 0.367 4.124 ( -0.267 -0.123 0.082) 0.305 4.131 ( 0.181 -0.469 -0.353) 0.614 4.138 ( -0.072 -0.635 -0.231) 0.679 4.530 ( -0.112 0.506 1.590) 1.672 4.543 ( -0.211 0.628 1.507) 1.646 4.565 ( -0.118 0.016 0.728) 0.738 4.587 ( -0.392 -0.000 -0.108) 0.407 4.598 ( 0.810 1.535 -0.696) 1.870 4.630 ( 0.905 -0.146 -1.031) 1.380 4.732 ( -0.422 0.527 0.494) 0.837 4.764 ( -0.501 -0.571 -0.880) 1.162 5.199 ( 0.225 -0.096 -0.220) 0.329 5.226 ( 0.563 -0.701 -1.136) 1.449 5.255 ( -0.307 -0.255 0.191) 0.442 5.261 ( -0.398 0.461 0.456) 0.761 5.273 ( -0.566 -0.630 -0.447) 0.958 5.294 ( -0.077 -0.522 -0.595) 0.795 5.312 ( 0.005 0.851 -0.891) 1.232 5.325 ( 0.254 0.005 -1.448) 1.470 5.497 ( -1.230 1.814 0.887) 2.365 5.532 ( 1.415 2.503 -0.105) 2.877 5.564 ( -0.536 0.346 -1.970) 2.071 5.602 ( 1.710 0.004 -2.459) 2.995 5.772 ( -1.201 0.774 1.176) 1.851 5.819 ( -2.049 -1.143 -1.142) 2.610 5.843 ( 1.242 0.936 -0.149) 1.562 5.900 ( 1.675 -1.370 -2.727) 3.481 7.296 ( 0.071 1.469 2.520) 2.917 7.328 ( -0.533 1.283 2.121) 2.536 7.414 ( 0.352 -1.222 -2.009) 2.378 7.434 ( -0.022 -1.411 -1.082) 1.778 7.496 ( -0.397 1.157 -0.509) 1.325 7.526 ( -0.420 -0.541 -0.219) 0.719 7.567 ( 0.606 0.672 -1.443) 1.703 7.591 ( 0.559 -0.414 -2.746) 2.833 8.101 ( -0.266 -0.361 0.972) 1.070 8.119 ( -0.547 -0.771 0.036) 0.946 8.123 ( -0.189 0.298 0.914) 0.980 8.145 ( 0.667 -0.598 -0.726) 1.153 8.160 ( 0.167 1.551 -0.984) 1.845 8.189 ( 0.506 0.364 -1.670) 1.782 8.202 ( 0.533 0.023 -1.826) 1.902 8.205 ( 0.248 0.099 -2.161) 2.177 8.361 ( -1.055 -0.122 -0.317) 1.108 8.364 ( -0.989 -0.229 -0.237) 1.043 8.425 ( 0.826 0.179 -0.187) 0.866 8.441 ( 0.975 -0.394 -0.934) 1.406 12.826 ( -1.578 0.501 0.768) 1.825 12.854 ( -1.063 -0.654 -0.288) 1.280 12.871 ( 1.324 0.174 0.309) 1.371 12.890 ( 1.406 -0.504 -0.478) 1.568 ======================= Grid point 36 (22/30) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 4.115 -8.244 -0.307) 9.219 0.555 ( 4.115 8.244 -0.307) 9.219 0.638 ( -0.842 -6.318 2.330) 6.787 0.638 ( -0.842 6.318 2.330) 6.787 0.857 ( -2.126 -4.537 1.731) 5.301 0.857 ( -2.126 4.537 1.731) 5.301 0.869 ( -1.129 -2.937 2.525) 4.035 0.869 ( -1.129 2.937 2.525) 4.035 1.013 ( -1.847 -2.548 7.240) 7.894 1.013 ( -1.847 2.548 7.240) 7.894 1.050 ( -2.518 -1.565 11.178) 11.564 1.050 ( -2.518 1.565 11.178) 11.564 1.140 ( 0.447 -1.452 -0.576) 1.625 1.140 ( 0.447 1.452 -0.576) 1.625 1.221 ( 2.122 -4.192 2.476) 5.311 1.221 ( 2.122 4.192 2.476) 5.311 1.289 ( 0.394 -0.878 0.149) 0.973 1.289 ( 0.394 0.878 0.149) 0.973 1.341 ( -0.475 -1.305 0.038) 1.389 1.341 ( -0.475 1.305 0.038) 1.389 1.402 ( -0.553 -1.160 1.199) 1.758 1.402 ( -0.553 1.160 1.199) 1.758 1.479 ( -0.257 -0.318 0.268) 0.489 1.479 ( -0.257 0.318 0.268) 0.489 1.545 ( 0.193 -1.149 1.113) 1.612 1.545 ( 0.193 1.149 1.113) 1.612 1.633 ( 0.033 -0.704 -0.284) 0.760 1.633 ( 0.033 0.704 -0.284) 0.760 1.739 ( -0.332 -1.498 -2.462) 2.901 1.739 ( -0.332 1.498 -2.462) 2.901 1.843 ( 0.100 -2.802 -3.086) 4.169 1.843 ( 0.100 2.802 -3.086) 4.169 1.884 ( -0.202 -1.399 -0.765) 1.607 1.884 ( -0.202 1.399 -0.765) 1.607 1.955 ( 0.193 -2.048 -1.039) 2.304 1.955 ( 0.193 2.048 -1.039) 2.304 2.007 ( 0.051 -2.673 -0.824) 2.798 2.007 ( 0.051 2.673 -0.824) 2.798 2.102 ( -0.132 -1.494 0.184) 1.511 2.102 ( -0.132 1.494 0.184) 1.511 2.236 ( 0.816 -2.187 2.351) 3.313 2.236 ( 0.816 2.187 2.351) 3.313 2.379 ( -1.190 -1.537 -0.173) 1.952 2.379 ( -1.190 1.537 -0.173) 1.952 2.445 ( 0.664 -1.621 0.499) 1.822 2.445 ( 0.664 1.621 0.499) 1.822 2.513 ( 0.221 -0.307 -0.348) 0.513 2.513 ( 0.221 0.307 -0.348) 0.513 2.561 ( -1.175 -0.702 0.004) 1.369 2.561 ( -1.175 0.702 0.004) 1.369 2.590 ( 1.555 -1.793 0.949) 2.556 2.590 ( 1.555 1.793 0.949) 2.556 2.626 ( 0.657 -0.317 -1.203) 1.406 2.626 ( 0.657 0.317 -1.203) 1.406 2.650 ( -0.917 -0.516 -0.023) 1.053 2.650 ( -0.917 0.516 -0.023) 1.053 2.783 ( -0.401 -1.469 1.264) 1.979 2.783 ( -0.401 1.469 1.264) 1.979 3.009 ( -0.286 -0.522 -0.114) 0.606 3.009 ( -0.286 0.522 -0.114) 0.606 3.047 ( 0.146 -0.284 0.080) 0.329 3.047 ( 0.146 0.284 0.080) 0.329 3.060 ( -0.004 -0.315 0.021) 0.316 3.060 ( -0.004 0.315 0.021) 0.316 3.144 ( 0.094 -0.447 0.090) 0.465 3.144 ( 0.094 0.447 0.090) 0.465 3.162 ( -0.035 -0.629 -0.296) 0.696 3.162 ( -0.035 0.629 -0.296) 0.696 3.272 ( -0.233 -1.176 0.593) 1.338 3.272 ( -0.233 1.176 0.593) 1.338 3.326 ( 0.083 -0.773 1.078) 1.329 3.326 ( 0.083 0.773 1.078) 1.329 3.471 ( 0.009 -1.717 -0.972) 1.973 3.471 ( 0.009 1.717 -0.972) 1.973 3.514 ( 0.285 -1.805 -2.322) 2.955 3.514 ( 0.285 1.805 -2.322) 2.955 3.828 ( -0.188 -0.571 1.247) 1.384 3.828 ( -0.188 0.571 1.247) 1.384 3.850 ( -0.055 -0.334 0.796) 0.866 3.850 ( -0.055 0.334 0.796) 0.866 4.117 ( -0.250 -0.287 0.038) 0.382 4.117 ( -0.250 0.287 0.038) 0.382 4.127 ( 0.222 -0.138 -0.398) 0.476 4.127 ( 0.222 0.138 -0.398) 0.476 4.549 ( -0.088 -0.267 1.437) 1.464 4.549 ( -0.088 0.267 1.437) 1.464 4.574 ( -0.098 -0.713 0.869) 1.129 4.574 ( -0.098 0.713 0.869) 1.129 4.636 ( 0.050 -0.321 -1.042) 1.091 4.636 ( 0.050 0.321 -1.042) 1.091 4.740 ( 0.285 -1.000 -0.276) 1.076 4.740 ( 0.285 1.000 -0.276) 1.076 5.210 ( -0.054 -0.335 -0.476) 0.585 5.210 ( -0.054 0.335 -0.476) 0.585 5.254 ( 0.273 -0.322 -0.741) 0.853 5.254 ( 0.273 0.322 -0.741) 0.853 5.269 ( -0.025 -0.720 0.438) 0.843 5.269 ( -0.025 0.720 0.438) 0.843 5.322 ( 0.005 -0.239 -1.298) 1.320 5.322 ( 0.005 0.239 -1.298) 1.320 5.518 ( 0.082 -1.558 -0.380) 1.606 5.518 ( 0.082 1.558 -0.380) 1.606 5.607 ( -0.206 -1.221 -2.221) 2.543 5.607 ( -0.206 1.221 -2.221) 2.543 5.789 ( 1.015 -1.075 0.243) 1.498 5.789 ( 1.015 1.075 0.243) 1.498 5.879 ( -0.257 -1.659 -1.237) 2.086 5.879 ( -0.257 1.659 -1.237) 2.086 7.333 ( -0.193 -0.755 1.717) 1.885 7.333 ( -0.193 0.755 1.717) 1.885 7.407 ( -0.001 -0.678 -1.189) 1.369 7.407 ( -0.001 0.678 -1.189) 1.369 7.507 ( 0.111 -0.507 -0.033) 0.520 7.507 ( 0.111 0.507 -0.033) 0.520 7.584 ( 0.307 -0.776 -2.375) 2.517 7.584 ( 0.307 0.776 -2.375) 2.517 8.104 ( 0.325 -0.240 0.437) 0.596 8.104 ( 0.325 0.240 0.437) 0.596 8.133 ( -0.286 -0.884 0.186) 0.948 8.133 ( -0.286 0.884 0.186) 0.948 8.183 ( 0.079 -0.807 -1.481) 1.689 8.183 ( 0.079 0.807 -1.481) 1.689 8.207 ( 0.190 -0.639 -1.784) 1.905 8.207 ( 0.190 0.639 -1.784) 1.905 8.346 ( 0.193 -0.166 -0.294) 0.390 8.346 ( 0.193 0.166 -0.294) 0.390 8.443 ( 0.065 -0.599 -0.528) 0.801 8.443 ( 0.065 0.599 -0.528) 0.801 12.824 ( 0.043 -0.829 0.127) 0.840 12.824 ( 0.043 0.829 0.127) 0.840 12.893 ( -0.105 -0.543 0.070) 0.557 12.893 ( -0.105 0.543 0.070) 0.557 ======================= Grid point 38 (23/30) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -2.888 -3.766 -1.764) 5.063 0.556 ( -2.888 3.766 -1.764) 5.063 0.690 ( 2.051 -4.434 1.851) 5.224 0.690 ( 2.051 4.434 1.851) 5.224 0.820 ( -0.234 -8.772 1.232) 8.861 0.820 ( -0.234 8.772 1.232) 8.861 0.866 ( 0.180 -4.733 5.494) 7.254 0.866 ( 0.180 4.733 5.494) 7.254 1.032 ( 0.564 -1.990 6.806) 7.114 1.032 ( 0.564 1.990 6.806) 7.114 1.048 ( -1.118 -3.745 10.948) 11.624 1.048 ( -1.118 3.745 10.948) 11.624 1.133 ( -0.451 -0.598 -0.846) 1.129 1.133 ( -0.451 0.598 -0.846) 1.129 1.236 ( -2.002 -2.749 1.661) 3.784 1.236 ( -2.002 2.749 1.661) 3.784 1.292 ( -0.852 -1.782 -1.986) 2.801 1.292 ( -0.852 1.782 -1.986) 2.801 1.325 ( -0.244 -0.869 2.229) 2.405 1.325 ( -0.244 0.869 2.229) 2.405 1.378 ( -0.498 -2.366 1.193) 2.696 1.378 ( -0.498 2.366 1.193) 2.696 1.483 ( 0.309 -0.857 1.171) 1.484 1.483 ( 0.309 0.857 1.171) 1.484 1.534 ( -1.021 -1.492 0.368) 1.845 1.534 ( -1.021 1.492 0.368) 1.845 1.632 ( 0.040 -0.684 -0.756) 1.020 1.632 ( 0.040 0.684 -0.756) 1.020 1.733 ( 0.521 -1.802 -1.907) 2.675 1.733 ( 0.521 1.802 -1.907) 2.675 1.845 ( 0.900 -2.956 -3.087) 4.368 1.845 ( 0.900 2.956 -3.087) 4.368 1.883 ( 0.261 -0.875 -0.123) 0.922 1.883 ( 0.261 0.875 -0.123) 0.922 1.967 ( 0.694 -2.004 -0.472) 2.172 1.967 ( 0.694 2.004 -0.472) 2.172 2.008 ( 0.279 -2.561 -0.926) 2.738 2.008 ( 0.279 2.561 -0.926) 2.738 2.100 ( -0.078 -0.870 0.113) 0.880 2.100 ( -0.078 0.870 0.113) 0.880 2.255 ( -0.424 -1.356 0.860) 1.661 2.255 ( -0.424 1.356 0.860) 1.661 2.371 ( 1.073 -1.675 1.392) 2.428 2.371 ( 1.073 1.675 1.392) 2.428 2.444 ( -0.829 -0.795 -0.431) 1.227 2.444 ( -0.829 0.795 -0.431) 1.227 2.521 ( -0.251 -1.132 -0.131) 1.167 2.521 ( -0.251 1.132 -0.131) 1.167 2.543 ( -0.125 -0.982 0.755) 1.245 2.543 ( -0.125 0.982 0.755) 1.245 2.588 ( -0.786 -0.408 -0.844) 1.224 2.588 ( -0.786 0.408 -0.844) 1.224 2.624 ( -0.676 -1.322 0.333) 1.521 2.624 ( -0.676 1.322 0.333) 1.521 2.650 ( 0.922 -1.498 -1.063) 2.055 2.650 ( 0.922 1.498 -1.063) 2.055 2.797 ( 0.692 -2.060 1.706) 2.763 2.797 ( 0.692 2.060 1.706) 2.763 3.006 ( 0.166 -0.541 0.190) 0.597 3.006 ( 0.166 0.541 0.190) 0.597 3.046 ( -0.157 -0.266 -0.066) 0.316 3.046 ( -0.157 0.266 -0.066) 0.316 3.066 ( 0.254 -0.247 0.164) 0.390 3.066 ( 0.254 0.247 0.164) 0.390 3.141 ( -0.238 -0.426 -0.040) 0.490 3.141 ( -0.238 0.426 -0.040) 0.490 3.158 ( -0.085 -0.744 -0.316) 0.812 3.158 ( -0.085 0.744 -0.316) 0.812 3.270 ( -0.079 -0.938 0.609) 1.122 3.270 ( -0.079 0.938 0.609) 1.122 3.328 ( -0.298 -0.887 1.095) 1.441 3.328 ( -0.298 0.887 1.095) 1.441 3.471 ( 0.304 -1.755 -1.212) 2.154 3.471 ( 0.304 1.755 -1.212) 2.154 3.513 ( 0.337 -1.964 -2.042) 2.853 3.513 ( 0.337 1.964 -2.042) 2.853 3.822 ( -0.452 -0.085 1.059) 1.155 3.822 ( -0.452 0.085 1.059) 1.155 3.853 ( -0.039 -0.136 0.883) 0.894 3.853 ( -0.039 0.136 0.883) 0.894 4.116 ( 0.122 -0.269 -0.074) 0.304 4.116 ( 0.122 0.269 -0.074) 0.304 4.130 ( 0.089 -0.181 -0.267) 0.335 4.130 ( 0.089 0.181 -0.267) 0.335 4.544 ( -0.635 -0.435 1.709) 1.875 4.544 ( -0.635 0.435 1.709) 1.875 4.579 ( 0.192 -0.872 0.481) 1.014 4.579 ( 0.192 0.872 0.481) 1.014 4.620 ( -0.614 -0.348 -0.851) 1.106 4.620 ( -0.614 0.348 -0.851) 1.106 4.752 ( 0.492 -1.056 -0.524) 1.277 4.752 ( 0.492 1.056 -0.524) 1.277 5.205 ( -0.088 -0.584 -0.476) 0.758 5.205 ( -0.088 0.584 -0.476) 0.758 5.261 ( 0.081 -0.498 0.111) 0.516 5.261 ( 0.081 0.498 0.111) 0.516 5.279 ( 0.559 -0.516 -0.477) 0.898 5.279 ( 0.559 0.516 -0.477) 0.898 5.321 ( 0.377 -0.081 -1.190) 1.251 5.321 ( 0.377 0.081 -1.190) 1.251 5.535 ( 1.370 -1.313 -0.367) 1.933 5.535 ( 1.370 1.313 -0.367) 1.933 5.581 ( -1.088 -1.292 -1.488) 2.252 5.581 ( -1.088 1.292 -1.488) 2.252 5.817 ( 0.830 -1.521 -0.724) 1.878 5.817 ( 0.830 1.521 -0.724) 1.878 5.854 ( -0.986 -1.699 -0.896) 2.159 5.854 ( -0.986 1.699 -0.896) 2.159 7.330 ( -0.458 -1.140 1.514) 1.950 7.330 ( -0.458 1.140 1.514) 1.950 7.406 ( 0.158 -0.638 -0.452) 0.798 7.406 ( 0.158 0.638 -0.452) 0.798 7.516 ( 0.521 -0.492 -0.817) 1.087 7.516 ( 0.521 0.492 -0.817) 1.087 7.579 ( 0.116 -0.913 -2.078) 2.272 7.579 ( 0.116 0.913 -2.078) 2.272 8.114 ( -0.033 -0.355 0.423) 0.553 8.114 ( -0.033 0.355 0.423) 0.553 8.125 ( -0.096 -0.739 0.194) 0.770 8.125 ( -0.096 0.739 0.194) 0.770 8.183 ( 0.367 -0.825 -1.353) 1.626 8.183 ( 0.367 0.825 -1.353) 1.626 8.203 ( 0.116 -0.773 -1.936) 2.088 8.203 ( 0.116 0.773 -1.936) 2.088 8.363 ( 0.986 -0.319 -0.355) 1.095 8.363 ( 0.986 0.319 -0.355) 1.095 8.431 ( -0.757 -0.652 -0.535) 1.133 8.431 ( -0.757 0.652 -0.535) 1.133 12.842 ( 1.334 -0.689 0.172) 1.511 12.842 ( 1.334 0.689 0.172) 1.511 12.876 ( -1.352 -0.645 0.042) 1.498 12.876 ( -1.352 0.645 0.042) 1.498 ======================= Grid point 40 (24/30) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( -0.485 -7.929 0.278) 7.948 0.500 ( -0.485 7.929 0.278) 7.948 0.678 ( -2.633 -7.553 1.962) 8.236 0.678 ( -2.633 7.553 1.962) 8.236 0.835 ( 1.194 -7.608 1.751) 7.897 0.835 ( 1.194 7.608 1.751) 7.897 0.913 ( -0.322 -3.127 3.677) 4.837 0.913 ( -0.322 3.127 3.677) 4.837 1.036 ( -2.012 -2.950 8.283) 9.020 1.036 ( -2.012 2.950 8.283) 9.020 1.064 ( -1.272 -3.814 9.824) 10.615 1.064 ( -1.272 3.814 9.824) 10.615 1.122 ( 0.747 -0.912 -1.530) 1.932 1.122 ( 0.747 0.912 -1.530) 1.932 1.204 ( -1.520 -3.340 1.688) 4.039 1.204 ( -1.520 3.340 1.688) 4.039 1.266 ( 0.684 -1.529 -0.534) 1.758 1.266 ( 0.684 1.529 -0.534) 1.758 1.331 ( 0.530 -0.968 2.192) 2.454 1.331 ( 0.530 0.968 2.192) 2.454 1.395 ( 0.599 -2.715 0.075) 2.781 1.395 ( 0.599 2.715 0.075) 2.781 1.494 ( -0.484 -1.804 0.484) 1.929 1.494 ( -0.484 1.804 0.484) 1.929 1.525 ( 0.619 -1.986 1.212) 2.408 1.525 ( 0.619 1.986 1.212) 2.408 1.632 ( 0.270 -0.408 -1.203) 1.299 1.632 ( 0.270 0.408 -1.203) 1.299 1.743 ( 0.716 -1.943 -1.868) 2.789 1.743 ( 0.716 1.943 -1.868) 2.789 1.848 ( 0.544 -2.757 -4.232) 5.080 1.848 ( 0.544 2.757 -4.232) 5.080 1.889 ( -0.052 -1.187 0.859) 1.466 1.889 ( -0.052 1.187 0.859) 1.466 1.967 ( -0.543 -1.872 -0.656) 2.056 1.967 ( -0.543 1.872 -0.656) 2.056 2.010 ( 0.063 -2.655 -0.899) 2.804 2.010 ( 0.063 2.655 -0.899) 2.804 2.101 ( 0.126 -1.335 0.252) 1.365 2.101 ( 0.126 1.335 0.252) 1.365 2.233 ( -1.113 -1.222 1.301) 2.103 2.233 ( -1.113 1.222 1.301) 2.103 2.406 ( -0.708 -0.558 0.235) 0.931 2.406 ( -0.708 0.558 0.235) 0.931 2.424 ( 0.766 -0.688 0.308) 1.075 2.424 ( 0.766 0.688 0.308) 1.075 2.514 ( -0.021 -1.091 0.163) 1.103 2.514 ( -0.021 1.091 0.163) 1.103 2.544 ( 0.740 -0.851 0.940) 1.468 2.544 ( 0.740 0.851 0.940) 1.468 2.586 ( -0.299 -0.564 -0.637) 0.902 2.586 ( -0.299 0.564 -0.637) 0.902 2.614 ( 0.264 -0.923 -0.040) 0.961 2.614 ( 0.264 0.923 -0.040) 0.961 2.660 ( 0.240 -1.370 -1.173) 1.819 2.660 ( 0.240 1.370 -1.173) 1.819 2.800 ( -0.986 -1.580 1.613) 2.464 2.800 ( -0.986 1.580 1.613) 2.464 3.012 ( 0.103 -0.610 0.024) 0.619 3.012 ( 0.103 0.610 0.024) 0.619 3.044 ( 0.020 -0.158 0.050) 0.167 3.044 ( 0.020 0.158 0.050) 0.167 3.065 ( -0.320 -0.442 0.167) 0.571 3.065 ( -0.320 0.442 0.167) 0.571 3.139 ( 0.138 -0.354 0.024) 0.381 3.139 ( 0.138 0.354 0.024) 0.381 3.160 ( 0.263 -0.583 -0.379) 0.743 3.160 ( 0.263 0.583 -0.379) 0.743 3.273 ( 0.054 -0.864 0.520) 1.010 3.273 ( 0.054 0.864 0.520) 1.010 3.323 ( -0.288 -1.001 1.182) 1.576 3.323 ( -0.288 1.001 1.182) 1.576 3.474 ( 0.179 -1.595 -1.095) 1.943 3.474 ( 0.179 1.595 -1.095) 1.943 3.514 ( 0.372 -1.860 -2.267) 2.956 3.514 ( 0.372 1.860 -2.267) 2.956 3.822 ( 0.129 -0.440 1.081) 1.174 3.822 ( 0.129 0.440 1.081) 1.174 3.852 ( -0.296 -0.157 0.945) 1.003 3.852 ( -0.296 0.157 0.945) 1.003 4.119 ( 0.174 -0.207 -0.156) 0.313 4.119 ( 0.174 0.207 -0.156) 0.313 4.128 ( -0.195 -0.259 -0.222) 0.393 4.128 ( -0.195 0.259 -0.222) 0.393 4.542 ( 0.010 -0.529 1.621) 1.705 4.542 ( 0.010 0.529 1.621) 1.705 4.578 ( -0.396 -0.879 0.716) 1.201 4.578 ( -0.396 0.879 0.716) 1.201 4.622 ( 0.974 -0.734 -0.945) 1.543 4.622 ( 0.974 0.734 -0.945) 1.543 4.748 ( -0.589 -0.898 -0.414) 1.151 4.748 ( -0.589 0.898 -0.414) 1.151 5.207 ( 0.355 -0.794 -0.517) 1.011 5.207 ( 0.355 0.794 -0.517) 1.011 5.259 ( -0.241 -0.496 0.049) 0.554 5.259 ( -0.241 0.496 0.049) 0.554 5.276 ( -0.497 -0.870 -0.323) 1.053 5.276 ( -0.497 0.870 -0.323) 1.053 5.325 ( 0.186 -0.300 -1.301) 1.348 5.325 ( 0.186 0.300 -1.301) 1.348 5.533 ( -1.153 -1.432 -0.376) 1.876 5.533 ( -1.153 1.432 -0.376) 1.876 5.592 ( 2.006 -1.227 -1.921) 3.037 5.592 ( 2.006 1.227 -1.921) 3.037 5.793 ( -1.469 -1.267 0.167) 1.947 5.793 ( -1.469 1.267 0.167) 1.947 5.869 ( 1.432 -1.543 -1.321) 2.485 5.869 ( 1.432 1.543 -1.321) 2.485 7.329 ( -0.068 -1.328 1.578) 2.064 7.329 ( -0.068 1.328 1.578) 2.064 7.408 ( 0.193 -0.931 -0.708) 1.185 7.408 ( 0.193 0.931 -0.708) 1.185 7.514 ( -0.428 -0.668 -0.496) 0.936 7.514 ( -0.428 0.668 -0.496) 0.936 7.580 ( 0.580 -0.588 -2.250) 2.397 7.580 ( 0.580 0.588 -2.250) 2.397 8.104 ( -0.481 -0.552 0.563) 0.923 8.104 ( -0.481 0.552 0.563) 0.923 8.132 ( 0.288 -0.594 0.081) 0.666 8.132 ( 0.288 0.594 0.081) 0.666 8.186 ( 0.166 -0.820 -1.298) 1.544 8.186 ( 0.166 0.820 -1.298) 1.544 8.204 ( 0.570 -0.148 -2.082) 2.164 8.204 ( 0.570 0.148 -2.082) 2.164 8.360 ( -1.034 -0.108 -0.219) 1.062 8.360 ( -1.034 0.108 -0.219) 1.062 8.431 ( 0.922 -0.454 -0.561) 1.171 8.431 ( 0.922 0.454 -0.561) 1.171 12.839 ( -1.338 -0.777 0.219) 1.563 12.839 ( -1.338 0.777 0.219) 1.563 12.879 ( 1.326 -0.534 -0.026) 1.430 12.879 ( 1.326 0.534 -0.026) 1.430 ======================= Grid point 45 (25/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -4.322 0.000 -9.818) 10.727 0.562 ( 4.322 0.000 9.818) 10.727 0.663 ( -1.932 0.000 -3.068) 3.626 0.663 ( 1.932 0.000 3.068) 3.626 0.973 ( 3.364 0.000 -3.154) 4.611 0.973 ( -3.364 0.000 3.154) 4.611 1.028 ( 0.281 0.000 -0.870) 0.914 1.028 ( -0.281 0.000 0.870) 0.914 1.094 ( -1.584 0.000 -1.147) 1.956 1.094 ( 1.584 0.000 1.147) 1.956 1.159 ( 0.125 0.000 -6.400) 6.401 1.159 ( -0.125 0.000 6.400) 6.401 1.226 ( 0.185 0.000 -2.066) 2.075 1.226 ( -0.185 0.000 2.066) 2.075 1.259 ( -0.869 0.000 -3.644) 3.746 1.259 ( 0.869 0.000 3.644) 3.746 1.312 ( 0.530 0.000 -8.086) 8.103 1.312 ( -0.530 0.000 8.086) 8.103 1.339 ( 3.010 0.000 -3.809) 4.855 1.339 ( -3.010 0.000 3.809) 4.855 1.455 ( 1.332 0.000 -3.858) 4.082 1.455 ( -1.332 0.000 3.858) 4.082 1.488 ( -0.034 0.000 -7.675) 7.675 1.488 ( 0.034 0.000 7.675) 7.675 1.511 ( 1.006 0.000 -3.281) 3.432 1.511 ( -1.006 0.000 3.281) 3.432 1.537 ( 1.758 0.000 -5.188) 5.478 1.537 ( -1.758 0.000 5.188) 5.478 1.588 ( 0.351 0.000 -6.475) 6.484 1.588 ( -0.351 0.000 6.475) 6.484 1.797 ( 1.545 0.000 -4.737) 4.983 1.797 ( -1.545 0.000 4.737) 4.983 1.870 ( 1.324 0.000 -2.420) 2.758 1.870 ( -1.324 0.000 2.420) 2.758 1.974 ( 0.470 0.000 -3.818) 3.847 1.974 ( -0.470 0.000 3.818) 3.847 2.031 ( 0.727 0.000 -3.181) 3.263 2.031 ( -0.727 0.000 3.181) 3.263 2.079 ( 0.063 0.000 -2.210) 2.211 2.079 ( -0.063 0.000 2.210) 2.211 2.191 ( 0.181 0.000 -2.098) 2.106 2.191 ( -0.181 0.000 2.098) 2.106 2.405 ( -2.933 0.000 -0.966) 3.088 2.405 ( 2.933 0.000 0.966) 3.088 2.472 ( -2.662 0.000 -1.413) 3.014 2.472 ( 2.662 0.000 1.413) 3.014 2.479 ( -0.809 0.000 -0.232) 0.841 2.479 ( 0.809 0.000 0.232) 0.841 2.575 ( -0.547 0.000 -0.622) 0.828 2.575 ( 0.547 0.000 0.622) 0.828 2.583 ( 0.053 0.000 -0.632) 0.634 2.583 ( -0.053 0.000 0.632) 0.634 2.619 ( 0.295 0.000 -0.158) 0.335 2.619 ( -0.295 0.000 0.158) 0.335 2.682 ( 0.343 0.000 -0.425) 0.546 2.682 ( -0.343 0.000 0.425) 0.546 2.776 ( 1.056 0.000 -1.546) 1.872 2.776 ( -1.056 0.000 1.546) 1.872 3.005 ( 0.078 0.000 -0.296) 0.306 3.005 ( -0.078 0.000 0.296) 0.306 3.043 ( -0.497 0.000 0.127) 0.513 3.043 ( 0.497 0.000 -0.127) 0.513 3.047 ( -0.495 0.000 -0.271) 0.565 3.047 ( 0.495 0.000 0.271) 0.565 3.133 ( 0.146 0.000 -0.119) 0.188 3.133 ( -0.146 0.000 0.119) 0.188 3.162 ( 0.056 0.000 -0.667) 0.669 3.162 ( -0.056 0.000 0.667) 0.669 3.283 ( 0.036 0.000 -1.724) 1.724 3.283 ( -0.036 0.000 1.724) 1.724 3.344 ( 0.118 0.000 -1.457) 1.462 3.344 ( -0.118 0.000 1.457) 1.462 3.473 ( 0.460 0.000 -3.666) 3.695 3.473 ( -0.460 0.000 3.666) 3.695 3.480 ( 0.640 0.000 -3.714) 3.769 3.480 ( -0.640 0.000 3.714) 3.769 3.853 ( -0.231 0.000 -0.577) 0.621 3.853 ( 0.231 0.000 0.577) 0.621 3.889 ( -0.633 0.000 -0.854) 1.063 3.889 ( 0.633 0.000 0.854) 1.063 4.128 ( 0.238 0.000 -0.590) 0.636 4.128 ( -0.238 0.000 0.590) 0.636 4.137 ( -0.218 0.000 -0.261) 0.340 4.137 ( 0.218 0.000 0.261) 0.340 4.553 ( 0.127 0.000 -1.004) 1.012 4.553 ( -0.127 0.000 1.004) 1.012 4.562 ( 0.200 0.000 -1.247) 1.263 4.562 ( -0.200 0.000 1.247) 1.263 4.612 ( -0.477 0.000 -1.184) 1.276 4.612 ( 0.477 0.000 1.184) 1.276 4.748 ( 0.417 0.000 -0.780) 0.885 4.748 ( -0.417 0.000 0.780) 0.885 5.212 ( -0.964 0.000 -0.238) 0.993 5.212 ( 0.964 0.000 0.238) 0.993 5.263 ( -1.007 0.000 -0.765) 1.264 5.263 ( 1.007 0.000 0.765) 1.264 5.278 ( 0.031 0.000 -0.859) 0.859 5.278 ( -0.031 0.000 0.859) 0.859 5.285 ( 0.034 0.000 -0.679) 0.680 5.285 ( -0.034 0.000 0.679) 0.680 5.502 ( 0.417 0.000 -2.082) 2.123 5.502 ( -0.417 0.000 2.082) 2.123 5.551 ( 0.299 0.000 -2.688) 2.705 5.551 ( -0.299 0.000 2.688) 2.705 5.789 ( 0.337 0.000 -1.286) 1.330 5.789 ( -0.337 0.000 1.286) 1.330 5.870 ( 0.549 0.000 -2.149) 2.218 5.870 ( -0.549 0.000 2.149) 2.218 7.363 ( 1.339 0.000 -3.608) 3.849 7.363 ( -1.339 0.000 3.608) 3.849 7.372 ( -0.238 0.000 -3.632) 3.640 7.372 ( 0.238 0.000 3.632) 3.640 7.516 ( -0.293 0.000 -0.829) 0.879 7.516 ( 0.293 0.000 0.829) 0.879 7.552 ( 0.740 0.000 -1.452) 1.630 7.552 ( -0.740 0.000 1.452) 1.630 8.117 ( 0.521 0.000 -0.589) 0.786 8.117 ( -0.521 0.000 0.589) 0.786 8.151 ( -0.014 0.000 -1.633) 1.633 8.151 ( 0.014 0.000 1.633) 1.633 8.158 ( 0.120 0.000 -1.194) 1.200 8.158 ( -0.120 0.000 1.194) 1.200 8.162 ( -0.084 0.000 -1.535) 1.538 8.162 ( 0.084 0.000 1.535) 1.538 8.348 ( 0.432 0.000 -0.225) 0.487 8.348 ( -0.432 0.000 0.225) 0.487 8.439 ( 0.284 0.000 -0.751) 0.803 8.439 ( -0.284 0.000 0.751) 0.803 12.826 ( 0.116 0.000 -1.018) 1.025 12.826 ( -0.116 0.000 1.018) 1.025 12.899 ( 0.193 0.000 -0.583) 0.614 12.899 ( -0.193 0.000 0.583) 0.614 ======================= Grid point 47 (26/30) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 5.242 0.000 -9.658) 10.989 0.638 ( -3.137 0.000 6.202) 6.950 0.669 ( 3.001 0.000 -1.552) 3.379 0.717 ( -0.029 0.000 2.918) 2.918 0.927 ( 0.292 0.000 5.705) 5.712 0.978 ( -1.127 0.000 -2.069) 2.357 1.005 ( -1.713 0.000 2.560) 3.080 1.017 ( -0.585 0.000 -3.851) 3.895 1.109 ( 3.507 0.000 -5.193) 6.267 1.125 ( 0.134 0.000 4.111) 4.113 1.144 ( 0.906 0.000 -6.965) 7.023 1.171 ( -0.677 0.000 4.923) 4.970 1.218 ( -3.271 0.000 6.337) 7.132 1.221 ( -0.568 0.000 -5.403) 5.433 1.246 ( 0.928 0.000 -1.238) 1.547 1.267 ( -0.091 0.000 1.795) 1.798 1.281 ( -0.349 0.000 -4.955) 4.968 1.281 ( -2.669 0.000 3.776) 4.624 1.337 ( 1.477 0.000 3.613) 3.903 1.368 ( 0.444 0.000 -3.511) 3.539 1.443 ( -0.938 0.000 4.192) 4.296 1.455 ( -0.200 0.000 -4.844) 4.848 1.477 ( 1.211 0.000 -5.810) 5.935 1.483 ( -0.906 0.000 5.766) 5.836 1.499 ( -1.701 0.000 4.375) 4.694 1.502 ( -0.387 0.000 -4.249) 4.266 1.531 ( -0.569 0.000 6.903) 6.927 1.542 ( 0.469 0.000 -6.366) 6.384 1.579 ( 1.325 0.000 -6.525) 6.658 1.593 ( -1.335 0.000 6.645) 6.778 1.788 ( -0.339 0.000 4.627) 4.640 1.804 ( 0.218 0.000 -4.715) 4.720 1.894 ( 1.649 0.000 3.556) 3.919 1.910 ( 1.582 0.000 -2.497) 2.956 1.971 ( 0.507 0.000 -3.781) 3.815 1.973 ( -0.741 0.000 3.812) 3.883 2.036 ( 0.034 0.000 3.696) 3.696 2.044 ( 0.887 0.000 -3.477) 3.588 2.068 ( 0.128 0.000 -1.620) 1.625 2.074 ( -0.714 0.000 2.211) 2.324 2.207 ( 1.131 0.000 -1.862) 2.179 2.209 ( 0.499 0.000 1.305) 1.397 2.354 ( -0.693 0.000 0.663) 0.959 2.393 ( -3.257 0.000 -1.888) 3.765 2.456 ( 1.157 0.000 0.198) 1.174 2.466 ( -0.199 0.000 -0.083) 0.216 2.503 ( 1.103 0.000 0.246) 1.130 2.509 ( 0.633 0.000 -0.088) 0.639 2.558 ( -0.157 0.000 -0.969) 0.981 2.570 ( -0.997 0.000 0.575) 1.150 2.580 ( -0.399 0.000 0.394) 0.561 2.583 ( -0.260 0.000 -0.175) 0.313 2.622 ( 0.636 0.000 0.057) 0.639 2.637 ( 0.535 0.000 1.018) 1.150 2.654 ( -0.846 0.000 -0.758) 1.135 2.670 ( -0.996 0.000 0.325) 1.047 2.790 ( 1.069 0.000 1.893) 2.175 2.802 ( 0.902 0.000 -2.049) 2.239 3.010 ( 0.265 0.000 0.519) 0.583 3.011 ( 0.332 0.000 -0.186) 0.381 3.035 ( -0.218 0.000 0.208) 0.301 3.036 ( -0.236 0.000 -0.316) 0.394 3.055 ( 0.419 0.000 -0.093) 0.429 3.057 ( 0.224 0.000 0.244) 0.332 3.129 ( -0.171 0.000 0.149) 0.227 3.131 ( -0.253 0.000 -0.130) 0.284 3.159 ( -0.003 0.000 -0.798) 0.798 3.160 ( -0.261 0.000 0.626) 0.678 3.283 ( 0.468 0.000 -1.320) 1.401 3.287 ( -0.166 0.000 1.433) 1.443 3.339 ( 0.097 0.000 -1.810) 1.813 3.341 ( -0.527 0.000 1.675) 1.756 3.473 ( 0.593 0.000 -3.637) 3.685 3.474 ( -0.600 0.000 3.672) 3.721 3.479 ( -0.509 0.000 3.705) 3.740 3.480 ( 0.516 0.000 -3.743) 3.778 3.853 ( 0.333 0.000 -0.332) 0.470 3.867 ( -0.888 0.000 -0.252) 0.923 3.868 ( 0.918 0.000 0.279) 0.959 3.889 ( -0.772 0.000 0.528) 0.935 4.127 ( 0.022 0.000 0.548) 0.548 4.131 ( -0.138 0.000 -0.278) 0.310 4.133 ( 0.334 0.000 -0.430) 0.545 4.138 ( -0.173 0.000 0.340) 0.381 4.552 ( 0.084 0.000 -0.973) 0.976 4.552 ( -0.240 0.000 1.041) 1.068 4.563 ( -0.134 0.000 1.213) 1.221 4.563 ( 0.231 0.000 -1.303) 1.323 4.599 ( 0.058 0.000 -1.123) 1.125 4.610 ( -0.887 0.000 0.810) 1.201 4.747 ( 0.111 0.000 0.991) 0.997 4.752 ( 0.133 0.000 -1.170) 1.178 5.201 ( 0.204 0.000 -0.285) 0.350 5.214 ( -0.821 0.000 0.171) 0.839 5.267 ( 1.025 0.000 -0.814) 1.309 5.272 ( -0.174 0.000 0.891) 0.908 5.279 ( 0.489 0.000 -0.722) 0.872 5.285 ( -0.076 0.000 0.791) 0.795 5.288 ( 0.463 0.000 -0.617) 0.772 5.295 ( 0.243 0.000 1.107) 1.134 5.511 ( 0.564 0.000 2.227) 2.298 5.515 ( 1.281 0.000 -2.220) 2.563 5.538 ( -0.545 0.000 -2.570) 2.627 5.542 ( -1.264 0.000 2.566) 2.860 5.803 ( 1.185 0.000 1.006) 1.554 5.805 ( 1.473 0.000 -2.200) 2.648 5.849 ( -1.691 0.000 2.437) 2.966 5.854 ( -1.241 0.000 -1.753) 2.148 7.352 ( -0.740 0.000 3.711) 3.784 7.356 ( 0.001 0.000 -3.731) 3.731 7.380 ( 1.146 0.000 -3.577) 3.756 7.384 ( -0.285 0.000 3.573) 3.584 7.516 ( 0.576 0.000 -1.488) 1.595 7.526 ( -0.305 0.000 1.189) 1.228 7.542 ( 0.037 0.000 1.079) 1.080 7.554 ( -0.256 0.000 -0.859) 0.897 8.117 ( 0.440 0.000 0.230) 0.497 8.131 ( 0.221 0.000 -0.520) 0.566 8.138 ( -0.044 0.000 -0.513) 0.515 8.151 ( -0.508 0.000 1.819) 1.889 8.156 ( 0.201 0.000 -2.080) 2.089 8.158 ( -0.386 0.000 1.195) 1.256 8.159 ( 0.344 0.000 -1.855) 1.886 8.161 ( -0.521 0.000 1.785) 1.860 8.358 ( 1.097 0.000 0.022) 1.098 8.366 ( 0.798 0.000 -0.224) 0.829 8.425 ( -0.853 0.000 0.712) 1.111 8.429 ( -0.762 0.000 -0.626) 0.986 12.843 ( 1.627 0.000 -1.020) 1.921 12.845 ( 1.443 0.000 0.856) 1.677 12.879 ( -1.679 0.000 0.836) 1.876 12.882 ( -1.438 0.000 -0.594) 1.556 ======================= Grid point 49 (27/30) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -2.854 -0.580 -6.809) 7.405 0.563 ( 2.854 -0.580 6.809) 7.405 0.661 ( -1.427 0.134 -4.536) 4.757 0.661 ( 1.427 0.134 4.536) 4.757 0.920 ( 0.297 -6.833 -5.599) 8.839 0.920 ( -0.297 -6.833 5.599) 8.839 0.967 ( 2.478 -2.391 -3.833) 5.152 0.967 ( -2.478 -2.391 3.833) 5.152 1.055 ( 1.934 -0.623 -2.493) 3.217 1.055 ( -1.934 -0.623 2.493) 3.217 1.149 ( 0.751 -0.006 -5.540) 5.591 1.149 ( -0.751 -0.006 5.540) 5.591 1.235 ( 1.642 -0.035 -3.779) 4.120 1.235 ( -1.642 -0.035 3.779) 4.120 1.276 ( -0.020 -0.955 -3.654) 3.777 1.276 ( 0.020 -0.955 3.654) 3.777 1.295 ( -0.097 -1.096 -4.161) 4.305 1.295 ( 0.097 -1.096 4.161) 4.305 1.355 ( -0.474 1.270 -3.946) 4.172 1.355 ( 0.474 1.270 3.946) 4.172 1.399 ( -0.729 -1.694 -4.346) 4.721 1.399 ( 0.729 -1.694 4.346) 4.721 1.489 ( 0.519 -2.008 -1.176) 2.384 1.489 ( -0.519 -2.008 1.176) 2.384 1.527 ( 0.281 1.303 -1.479) 1.991 1.527 ( -0.281 1.303 1.479) 1.991 1.598 ( 0.323 5.247 -2.261) 5.723 1.598 ( -0.323 5.247 2.261) 5.723 1.659 ( 0.410 4.701 -1.916) 5.093 1.659 ( -0.410 4.701 1.916) 5.093 1.782 ( 1.220 -1.415 -4.466) 4.841 1.782 ( -1.220 -1.415 4.466) 4.841 1.880 ( 0.613 0.931 -1.525) 1.889 1.880 ( -0.613 0.931 1.525) 1.889 1.957 ( 0.523 -1.815 -2.905) 3.465 1.957 ( -0.523 -1.815 2.905) 3.465 2.018 ( 0.448 -0.772 -3.040) 3.168 2.018 ( -0.448 -0.772 3.040) 3.168 2.090 ( -0.173 0.968 -1.262) 1.600 2.090 ( 0.173 0.968 1.262) 1.600 2.226 ( -0.463 2.765 -1.731) 3.295 2.226 ( 0.463 2.765 1.731) 3.295 2.401 ( -0.670 -1.084 -0.611) 1.413 2.401 ( 0.670 -1.084 0.611) 1.413 2.446 ( -0.972 -0.312 -1.082) 1.487 2.446 ( 0.972 -0.312 1.082) 1.487 2.505 ( -1.096 0.761 0.012) 1.334 2.505 ( 1.096 0.761 -0.012) 1.334 2.569 ( -0.115 -0.412 -0.550) 0.697 2.569 ( 0.115 -0.412 0.550) 0.697 2.590 ( -0.484 0.751 -1.107) 1.423 2.590 ( 0.484 0.751 1.107) 1.423 2.611 ( -0.442 -0.660 -0.599) 0.995 2.611 ( 0.442 -0.660 0.599) 0.995 2.670 ( -0.079 -1.147 -0.228) 1.172 2.670 ( 0.079 -1.147 0.228) 1.172 2.787 ( 0.769 0.913 -1.357) 1.807 2.787 ( -0.769 0.913 1.357) 1.807 3.006 ( -0.000 0.065 -0.471) 0.475 3.006 ( 0.000 0.065 0.471) 0.475 3.045 ( -0.043 0.228 -0.179) 0.293 3.045 ( 0.043 0.228 0.179) 0.293 3.055 ( -0.372 0.521 -0.256) 0.690 3.055 ( 0.372 0.521 0.256) 0.690 3.139 ( 0.144 0.480 -0.161) 0.526 3.139 ( -0.144 0.480 0.161) 0.526 3.160 ( 0.028 -0.170 -0.536) 0.563 3.160 ( -0.028 -0.170 0.536) 0.563 3.282 ( 0.086 -0.065 -1.398) 1.403 3.282 ( -0.086 -0.065 1.398) 1.403 3.342 ( 0.071 -0.131 -1.150) 1.160 3.342 ( -0.071 -0.131 1.150) 1.160 3.470 ( 0.375 -0.308 -2.942) 2.982 3.470 ( -0.375 -0.308 2.942) 2.982 3.478 ( 0.490 -0.093 -3.017) 3.058 3.478 ( -0.490 -0.093 3.017) 3.058 3.848 ( -0.284 -0.399 -0.547) 0.734 3.848 ( 0.284 -0.399 0.547) 0.734 3.873 ( -0.558 -1.229 -0.435) 1.418 3.873 ( 0.558 -1.229 0.435) 1.418 4.123 ( 0.262 -0.323 -0.462) 0.622 4.123 ( -0.262 -0.323 0.462) 0.622 4.129 ( -0.184 -0.593 -0.171) 0.644 4.129 ( 0.184 -0.593 0.171) 0.644 4.561 ( -0.084 0.579 -0.630) 0.860 4.561 ( 0.084 0.579 0.630) 0.860 4.574 ( 0.179 0.843 -0.870) 1.224 4.574 ( -0.179 0.843 0.870) 1.224 4.615 ( -0.468 0.331 -0.741) 0.936 4.615 ( 0.468 0.331 0.741) 0.936 4.742 ( 0.351 -0.447 -0.722) 0.919 4.742 ( -0.351 -0.447 0.722) 0.919 5.208 ( -0.592 -0.261 -0.261) 0.698 5.208 ( 0.592 -0.261 0.261) 0.698 5.251 ( -0.360 -0.676 -0.171) 0.785 5.251 ( 0.360 -0.676 0.171) 0.785 5.279 ( 0.193 0.151 -0.773) 0.811 5.279 ( -0.193 0.151 0.773) 0.811 5.296 ( 0.065 0.542 -0.187) 0.577 5.296 ( -0.065 0.542 0.187) 0.577 5.508 ( 0.299 0.481 -1.463) 1.569 5.508 ( -0.299 0.481 1.463) 1.569 5.567 ( 0.243 1.185 -1.649) 2.045 5.567 ( -0.243 1.185 1.649) 2.045 5.790 ( 0.247 0.138 -0.909) 0.952 5.790 ( -0.247 0.138 0.909) 0.952 5.867 ( 0.388 -0.217 -1.496) 1.561 5.867 ( -0.388 -0.217 1.496) 1.561 7.367 ( 1.141 0.286 -2.707) 2.952 7.367 ( -1.141 0.286 2.707) 2.952 7.374 ( -0.306 0.187 -2.668) 2.692 7.374 ( 0.306 0.187 2.668) 2.692 7.516 ( -0.229 -0.023 -0.587) 0.631 7.516 ( 0.229 -0.023 0.587) 0.631 7.550 ( 0.579 -0.174 -1.079) 1.237 7.550 ( -0.579 -0.174 1.079) 1.237 8.114 ( 0.222 -0.210 -0.273) 0.409 8.114 ( -0.222 -0.210 0.273) 0.409 8.145 ( 0.329 -0.471 -0.694) 0.901 8.145 ( -0.329 -0.471 0.694) 0.901 8.157 ( 0.196 0.290 -0.982) 1.042 8.157 ( -0.196 0.290 0.982) 1.042 8.176 ( 0.183 0.688 -0.832) 1.095 8.176 ( -0.183 0.688 0.832) 1.095 8.345 ( 0.304 -0.187 -0.157) 0.390 8.345 ( -0.304 -0.187 0.157) 0.390 8.438 ( 0.199 -0.076 -0.536) 0.577 8.438 ( -0.199 -0.076 0.536) 0.577 12.826 ( 0.083 -0.017 -0.724) 0.729 12.826 ( -0.083 -0.017 0.724) 0.729 12.896 ( 0.135 -0.177 -0.439) 0.492 12.896 ( -0.135 -0.177 0.439) 0.492 ======================= Grid point 51 (28/30) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 2.529 -0.828 -6.630) 7.144 0.590 ( -2.900 -4.095 3.575) 6.161 0.674 ( 3.471 0.745 -3.655) 5.095 0.720 ( 0.152 -0.208 4.132) 4.140 0.899 ( -1.548 -6.436 5.144) 8.383 0.906 ( -0.064 -7.181 -5.123) 8.821 0.950 ( 0.399 1.157 6.129) 6.250 0.995 ( 0.363 -0.353 -3.867) 3.900 1.069 ( 2.071 -1.853 0.776) 2.885 1.084 ( 0.527 -3.022 -1.345) 3.349 1.140 ( -0.086 0.055 0.900) 0.906 1.146 ( -0.082 0.240 -1.760) 1.778 1.216 ( -1.455 0.798 1.108) 1.995 1.238 ( -1.319 0.986 -2.254) 2.791 1.253 ( -1.028 -0.474 0.145) 1.141 1.262 ( -1.758 -1.701 1.591) 2.918 1.283 ( 0.692 -2.885 -1.369) 3.267 1.303 ( 0.280 -1.261 4.467) 4.650 1.325 ( 0.040 0.844 -1.947) 2.122 1.336 ( -1.687 0.146 -3.150) 3.576 1.416 ( 1.537 -0.282 -0.746) 1.731 1.427 ( 0.226 -0.846 1.795) 1.997 1.483 ( 0.274 -1.973 1.518) 2.505 1.488 ( 0.220 -1.379 -1.671) 2.178 1.510 ( -0.651 0.778 -1.403) 1.731 1.512 ( -1.071 0.600 1.345) 1.821 1.584 ( -0.663 5.385 0.167) 5.428 1.589 ( -0.859 5.170 -0.427) 5.259 1.660 ( 0.177 4.878 0.768) 4.941 1.665 ( 0.002 4.800 -0.004) 4.800 1.777 ( -0.311 -1.095 4.068) 4.224 1.788 ( 0.307 -1.450 -4.082) 4.342 1.902 ( 1.311 0.763 2.009) 2.517 1.911 ( 1.249 0.213 -1.253) 1.782 1.956 ( 0.270 -1.528 1.080) 1.891 1.964 ( 0.147 -1.254 -0.795) 1.492 2.020 ( 0.354 -0.888 0.693) 1.181 2.027 ( 0.312 -1.184 -0.712) 1.416 2.081 ( 0.139 1.250 -0.625) 1.404 2.089 ( -0.617 1.211 0.928) 1.646 2.222 ( 0.880 1.794 -0.845) 2.170 2.242 ( -0.309 1.931 0.088) 1.958 2.376 ( -0.003 1.555 0.744) 1.724 2.400 ( -1.324 0.589 -1.037) 1.782 2.436 ( 0.703 -1.212 0.304) 1.434 2.454 ( -0.828 -1.012 -0.319) 1.346 2.505 ( 1.110 0.548 0.279) 1.269 2.523 ( 0.230 0.292 -0.616) 0.720 2.560 ( 0.200 0.237 -0.189) 0.363 2.566 ( -0.434 -0.519 -0.056) 0.679 2.574 ( -0.862 -0.190 0.679) 1.114 2.581 ( -1.369 -0.392 -0.352) 1.467 2.612 ( 1.087 -0.287 -0.161) 1.136 2.632 ( 0.314 -0.499 0.775) 0.974 2.645 ( -0.580 -0.772 -0.512) 1.093 2.661 ( -0.919 -0.901 0.233) 1.308 2.803 ( 1.041 1.057 1.598) 2.180 2.812 ( 0.970 0.750 -1.574) 1.996 3.010 ( 0.329 -0.037 -0.268) 0.426 3.011 ( 0.121 -0.040 0.594) 0.608 3.039 ( -0.067 0.405 0.082) 0.418 3.042 ( -0.261 0.380 -0.161) 0.488 3.060 ( 0.520 0.483 -0.196) 0.736 3.064 ( 0.175 0.472 0.230) 0.553 3.134 ( -0.201 0.421 0.130) 0.484 3.136 ( -0.283 0.424 -0.163) 0.536 3.156 ( -0.084 -0.246 -0.236) 0.351 3.158 ( -0.258 -0.162 0.163) 0.345 3.281 ( 0.229 -0.187 -0.968) 1.012 3.283 ( -0.206 -0.326 1.054) 1.122 3.340 ( 0.176 0.123 -1.004) 1.027 3.343 ( -0.263 0.121 0.872) 0.918 3.467 ( 0.167 -0.682 -1.573) 1.723 3.468 ( -0.431 -0.608 1.704) 1.860 3.481 ( -0.257 0.198 2.638) 2.658 3.481 ( 0.514 0.237 -2.701) 2.760 3.844 ( 0.101 -0.784 -0.252) 0.830 3.852 ( -0.526 -1.216 0.049) 1.325 3.864 ( 0.415 -0.287 0.190) 0.539 3.876 ( -0.388 -0.980 0.083) 1.057 4.121 ( -0.026 -0.436 0.382) 0.580 4.124 ( -0.151 -0.542 -0.135) 0.579 4.129 ( 0.339 -0.290 -0.309) 0.543 4.133 ( -0.017 -0.444 0.190) 0.483 4.560 ( 0.258 0.563 -0.922) 1.110 4.566 ( -0.087 0.209 0.524) 0.571 4.569 ( -0.335 1.191 0.864) 1.509 4.572 ( -0.119 0.735 -0.357) 0.825 4.601 ( -0.058 0.260 -0.834) 0.875 4.611 ( -0.849 0.054 0.537) 1.007 4.745 ( 0.262 -0.131 0.743) 0.799 4.749 ( 0.273 -0.253 -0.930) 1.002 5.200 ( 0.082 -0.098 -0.266) 0.295 5.208 ( -0.590 -0.477 0.315) 0.822 5.259 ( 0.804 -0.464 -0.010) 0.928 5.265 ( 0.279 -0.661 -0.272) 0.767 5.281 ( 0.147 0.163 0.514) 0.559 5.283 ( 0.226 0.038 -0.600) 0.642 5.296 ( 0.204 0.512 0.298) 0.627 5.301 ( 0.088 0.285 0.284) 0.411 5.521 ( 1.007 0.737 1.214) 1.741 5.524 ( 1.429 0.646 -1.290) 2.031 5.552 ( -1.126 1.047 -0.700) 1.689 5.554 ( -1.292 0.960 0.998) 1.894 5.803 ( 1.095 -0.019 0.283) 1.131 5.805 ( 1.229 -0.056 -1.511) 1.949 5.848 ( -1.528 -0.085 1.824) 2.381 5.851 ( -1.225 -0.213 -1.070) 1.641 7.353 ( -0.688 0.139 2.537) 2.632 7.356 ( -0.166 0.007 -2.543) 2.549 7.386 ( 0.948 0.451 -2.447) 2.662 7.388 ( -0.001 0.318 2.452) 2.473 7.514 ( 0.392 -0.057 -0.980) 1.057 7.522 ( -0.281 -0.328 0.944) 1.038 7.543 ( 0.084 0.149 0.677) 0.698 7.552 ( -0.167 -0.179 -0.661) 0.704 8.115 ( 0.485 -0.061 -0.175) 0.520 8.125 ( 0.393 -0.431 -0.274) 0.645 8.133 ( -0.350 -0.203 0.209) 0.455 8.144 ( -0.419 -0.598 -0.106) 0.738 8.159 ( 0.204 0.427 0.546) 0.723 8.162 ( 0.354 0.347 -0.285) 0.572 8.168 ( -0.484 0.603 0.366) 0.856 8.172 ( -0.441 0.490 -0.218) 0.694 8.357 ( 1.098 -0.019 0.004) 1.099 8.363 ( 0.889 -0.253 -0.165) 0.939 8.424 ( -0.877 -0.037 0.510) 1.015 8.427 ( -0.805 -0.167 -0.453) 0.939 12.843 ( 1.565 -0.024 -0.742) 1.732 12.844 ( 1.430 -0.075 0.591) 1.549 12.878 ( -1.595 -0.086 0.622) 1.715 12.880 ( -1.419 -0.174 -0.421) 1.490 ======================= Grid point 53 (29/30) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -0.000 0.000 0.000) 0.000 0.545 ( -0.000 0.000 0.000) 0.000 0.669 ( 0.000 0.000 0.000) 0.000 0.669 ( 0.000 0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 0.925 ( -0.000 0.000 0.000) 0.000 0.925 ( -0.000 0.000 0.000) 0.000 1.070 ( -0.000 0.000 0.000) 0.000 1.070 ( -0.000 0.000 0.000) 0.000 1.166 ( -0.000 -0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.201 ( -0.000 -0.000 0.000) 0.000 1.201 ( -0.000 0.000 0.000) 0.000 1.264 ( -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 1.281 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.384 ( -0.000 -0.000 -0.000) 0.000 1.384 ( -0.000 0.000 -0.000) 0.000 1.467 ( -0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.543 ( -0.000 0.000 0.000) 0.000 1.543 ( -0.000 0.000 0.000) 0.000 1.658 ( 0.000 -0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 -0.000 -0.000) 0.000 1.728 ( -0.000 0.000 0.000) 0.000 1.750 ( 0.000 -0.000 -0.000) 0.000 1.750 ( -0.000 0.000 0.000) 0.000 1.902 ( 0.000 -0.000 -0.000) 0.000 1.902 ( -0.000 0.000 0.000) 0.000 1.920 ( -0.000 -0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 2.010 ( -0.000 -0.000 0.000) 0.000 2.010 ( -0.000 0.000 0.000) 0.000 2.104 ( -0.000 -0.000 0.000) 0.000 2.104 ( -0.000 0.000 0.000) 0.000 2.264 ( -0.000 -0.000 0.000) 0.000 2.264 ( -0.000 0.000 0.000) 0.000 2.378 ( -0.000 -0.000 0.000) 0.000 2.378 ( -0.000 0.000 0.000) 0.000 2.449 ( -0.000 0.000 0.000) 0.000 2.449 ( -0.000 0.000 0.000) 0.000 2.510 ( -0.000 0.000 0.000) 0.000 2.510 ( -0.000 0.000 0.000) 0.000 2.567 ( -0.000 0.000 0.000) 0.000 2.567 ( -0.000 0.000 0.000) 0.000 2.593 ( 0.000 -0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.613 ( -0.000 -0.000 0.000) 0.000 2.613 ( -0.000 0.000 0.000) 0.000 2.650 ( -0.000 0.000 0.000) 0.000 2.650 ( -0.000 0.000 0.000) 0.000 2.799 ( -0.000 -0.000 0.000) 0.000 2.799 ( -0.000 0.000 0.000) 0.000 3.007 ( -0.000 -0.000 0.000) 0.000 3.007 ( -0.000 0.000 0.000) 0.000 3.049 ( -0.000 0.000 0.000) 0.000 3.049 ( -0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.061 ( -0.000 0.000 0.000) 0.000 3.146 ( -0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.157 ( -0.000 0.000 0.000) 0.000 3.281 ( 0.000 -0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.341 ( -0.000 0.000 0.000) 0.000 3.341 ( -0.000 0.000 0.000) 0.000 3.466 ( -0.000 -0.000 0.000) 0.000 3.466 ( -0.000 0.000 0.000) 0.000 3.477 ( 0.000 -0.000 0.000) 0.000 3.477 ( 0.000 0.000 -0.000) 0.000 3.843 ( -0.000 0.000 0.000) 0.000 3.843 ( -0.000 0.000 0.000) 0.000 3.857 ( -0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 4.120 ( -0.000 -0.000 0.000) 0.000 4.120 ( -0.000 0.000 0.000) 0.000 4.121 ( 0.000 -0.000 -0.000) 0.000 4.121 ( 0.000 0.000 -0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 -0.000) 0.000 4.584 ( 0.000 -0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.736 ( -0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 5.205 ( -0.000 0.000 0.000) 0.000 5.205 ( -0.000 0.000 0.000) 0.000 5.244 ( -0.000 -0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.301 ( -0.000 0.000 0.000) 0.000 5.301 ( -0.000 0.000 0.000) 0.000 5.514 ( 0.000 -0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.581 ( -0.000 0.000 0.000) 0.000 5.792 ( 0.000 0.000 0.000) 0.000 5.792 ( -0.000 0.000 0.000) 0.000 5.864 ( -0.000 -0.000 0.000) 0.000 5.864 ( -0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 -0.000) 0.000 7.370 ( -0.000 0.000 0.000) 0.000 7.377 ( 0.000 0.000 -0.000) 0.000 7.377 ( 0.000 0.000 0.000) 0.000 7.516 ( 0.000 0.000 0.000) 0.000 7.516 ( -0.000 0.000 0.000) 0.000 7.547 ( -0.000 0.000 0.000) 0.000 7.547 ( 0.000 0.000 0.000) 0.000 8.111 ( -0.000 0.000 0.000) 0.000 8.111 ( -0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 8.140 ( -0.000 0.000 0.000) 0.000 8.161 ( -0.000 0.000 0.000) 0.000 8.161 ( 0.000 0.000 0.000) 0.000 8.184 ( -0.000 0.000 0.000) 0.000 8.184 ( 0.000 0.000 0.000) 0.000 8.343 ( -0.000 0.000 0.000) 0.000 8.343 ( 0.000 0.000 0.000) 0.000 8.437 ( -0.000 0.000 0.000) 0.000 8.437 ( -0.000 0.000 0.000) 0.000 12.826 ( -0.000 0.000 0.000) 0.000 12.826 ( -0.000 0.000 0.000) 0.000 12.894 ( -0.000 0.000 0.000) 0.000 12.894 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 57 (30/30) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -1.257 -1.697 -1.430) 2.551 0.519 ( -1.257 1.697 -1.430) 2.551 0.702 ( 2.085 -1.598 -0.458) 2.667 0.702 ( 2.085 1.598 -0.458) 2.667 0.820 ( -0.964 -0.129 0.582) 1.133 0.820 ( -0.964 0.129 0.581) 1.133 0.968 ( 2.466 -1.237 1.976) 3.394 0.968 ( 2.466 1.237 1.976) 3.394 1.065 ( -1.131 -0.531 -0.681) 1.423 1.065 ( -1.131 0.531 -0.681) 1.423 1.162 ( -0.278 -0.670 -0.099) 0.732 1.162 ( -0.278 0.670 -0.099) 0.732 1.217 ( 0.927 -1.113 -0.396) 1.502 1.217 ( 0.927 1.113 -0.396) 1.502 1.239 ( -0.606 -0.198 -3.174) 3.237 1.239 ( -0.606 0.198 -3.174) 3.237 1.263 ( -1.881 -0.920 4.174) 4.670 1.263 ( -1.881 0.920 4.174) 4.670 1.343 ( -0.499 -0.402 -2.474) 2.556 1.343 ( -0.499 0.402 -2.474) 2.556 1.418 ( 0.895 -0.315 1.314) 1.621 1.418 ( 0.895 0.315 1.314) 1.621 1.467 ( 0.375 -0.325 -0.713) 0.868 1.467 ( 0.375 0.325 -0.713) 0.868 1.521 ( -1.249 -0.068 0.627) 1.399 1.521 ( -1.249 0.068 0.627) 1.399 1.647 ( -0.678 -0.143 -0.302) 0.756 1.647 ( -0.678 0.143 -0.302) 0.756 1.730 ( -0.100 -0.663 1.180) 1.357 1.730 ( -0.100 0.663 1.180) 1.357 1.756 ( 0.369 -0.736 -0.797) 1.146 1.756 ( 0.369 0.736 -0.797) 1.146 1.921 ( 0.414 -1.257 1.938) 2.347 1.921 ( 0.414 1.257 1.938) 2.347 1.929 ( 1.023 -1.594 -1.593) 2.475 1.929 ( 1.023 1.594 -1.593) 2.475 2.013 ( 0.179 -0.163 0.035) 0.245 2.013 ( 0.179 0.163 0.035) 0.245 2.102 ( -0.028 -0.316 0.127) 0.342 2.102 ( -0.028 0.316 0.127) 0.342 2.256 ( -0.468 -0.871 -0.674) 1.196 2.256 ( -0.468 0.871 -0.674) 1.196 2.398 ( 1.658 -1.081 0.841) 2.150 2.398 ( 1.658 1.081 0.841) 2.150 2.435 ( -1.144 -1.169 -0.414) 1.687 2.435 ( -1.144 1.169 -0.414) 1.687 2.516 ( 0.275 -0.605 -0.245) 0.708 2.516 ( 0.275 0.605 -0.245) 0.708 2.564 ( -1.223 -0.558 0.184) 1.357 2.564 ( -1.223 0.558 0.184) 1.357 2.571 ( -0.257 -0.567 -0.032) 0.623 2.571 ( -0.257 0.567 -0.032) 0.623 2.621 ( 0.848 -0.708 -0.649) 1.281 2.621 ( 0.848 0.708 -0.649) 1.281 2.640 ( -0.824 -0.801 0.499) 1.253 2.640 ( -0.824 0.801 0.499) 1.253 2.819 ( 1.017 -0.248 0.072) 1.049 2.819 ( 1.017 0.248 0.072) 1.049 3.010 ( 0.157 -0.058 0.156) 0.229 3.010 ( 0.157 0.058 0.156) 0.229 3.046 ( -0.099 -0.091 -0.032) 0.138 3.046 ( -0.099 0.091 -0.032) 0.138 3.068 ( 0.362 -0.147 -0.033) 0.392 3.068 ( 0.362 0.147 -0.033) 0.392 3.141 ( -0.250 -0.161 -0.081) 0.309 3.141 ( -0.250 0.161 -0.081) 0.309 3.154 ( -0.222 -0.164 0.056) 0.282 3.154 ( -0.222 0.164 0.056) 0.282 3.279 ( -0.132 -0.048 0.061) 0.153 3.279 ( -0.132 0.048 0.061) 0.153 3.343 ( 0.167 -0.111 -0.142) 0.246 3.343 ( 0.167 0.111 -0.142) 0.246 3.458 ( -0.353 -0.099 0.238) 0.438 3.458 ( -0.353 0.099 0.238) 0.438 3.484 ( 0.296 -0.032 -0.127) 0.324 3.484 ( 0.296 0.032 -0.127) 0.324 3.834 ( -0.398 -0.182 0.000) 0.438 3.834 ( -0.398 0.182 0.000) 0.438 3.862 ( 0.204 -0.266 -0.016) 0.336 3.862 ( 0.204 0.266 -0.016) 0.336 4.116 ( -0.096 -0.056 0.119) 0.163 4.116 ( -0.096 0.056 0.119) 0.163 4.126 ( 0.212 -0.094 -0.077) 0.244 4.126 ( 0.212 0.094 -0.077) 0.244 4.567 ( -0.040 -0.138 -0.259) 0.296 4.567 ( -0.040 0.138 -0.259) 0.296 4.583 ( -0.100 -0.021 0.222) 0.244 4.583 ( -0.100 0.021 0.222) 0.244 4.608 ( -0.619 -0.333 0.005) 0.703 4.608 ( -0.619 0.333 0.005) 0.703 4.744 ( 0.427 -0.111 -0.109) 0.454 4.744 ( 0.427 0.111 -0.109) 0.454 5.200 ( -0.216 -0.204 0.058) 0.303 5.200 ( -0.216 0.204 0.058) 0.303 5.255 ( 0.556 -0.167 -0.067) 0.585 5.255 ( 0.556 0.167 -0.067) 0.585 5.283 ( 0.110 -0.045 -0.103) 0.157 5.283 ( 0.110 0.045 -0.103) 0.157 5.303 ( 0.116 -0.108 0.163) 0.227 5.303 ( 0.116 0.108 0.163) 0.227 5.531 ( 1.458 -0.092 -0.093) 1.464 5.531 ( 1.458 0.092 -0.093) 1.464 5.565 ( -1.432 -0.071 0.265) 1.458 5.565 ( -1.432 0.071 0.265) 1.458 5.803 ( 0.990 -0.070 -0.629) 1.175 5.803 ( 0.990 0.070 -0.629) 1.175 5.848 ( -1.285 -0.095 0.407) 1.352 5.848 ( -1.285 0.095 0.407) 1.352 7.356 ( -0.475 -0.075 -0.003) 0.481 7.356 ( -0.475 0.075 -0.003) 0.481 7.392 ( 0.512 -0.058 0.001) 0.515 7.392 ( 0.512 0.058 0.001) 0.515 7.516 ( -0.015 -0.208 0.105) 0.233 7.516 ( -0.015 0.208 0.105) 0.233 7.547 ( 0.014 -0.236 -0.079) 0.249 7.547 ( 0.014 0.236 -0.079) 0.249 8.118 ( 0.548 -0.281 -0.358) 0.712 8.118 ( 0.548 0.281 -0.358) 0.712 8.134 ( -0.496 -0.283 0.259) 0.627 8.134 ( -0.496 0.283 0.259) 0.627 8.165 ( 0.361 -0.087 0.236) 0.439 8.165 ( 0.361 0.087 0.236) 0.439 8.176 ( -0.544 -0.106 -0.104) 0.564 8.176 ( -0.544 0.106 -0.104) 0.564 8.358 ( 1.039 -0.164 -0.061) 1.054 8.358 ( 1.039 0.164 -0.061) 1.054 8.424 ( -0.872 -0.090 0.013) 0.877 8.424 ( -0.872 0.090 0.013) 0.877 12.843 ( 1.460 -0.034 -0.070) 1.462 12.843 ( 1.460 0.034 -0.070) 1.462 12.877 ( -1.458 -0.053 0.084) 1.461 12.877 ( -1.458 0.053 0.084) 1.461 =================== 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 3/9504 10.0 4.707 10.480 15.807 0.000 -1.036 0.000 3/9504 20.0 1.856 4.729 7.598 0.000 -0.632 0.000 3/9504 30.0 1.141 2.990 4.762 0.000 -0.406 0.000 3/9504 40.0 0.825 2.175 3.434 0.000 -0.294 0.000 3/9504 50.0 0.648 1.707 2.682 0.000 -0.229 0.000 3/9504 60.0 0.535 1.406 2.200 0.000 -0.188 0.000 3/9504 70.0 0.456 1.196 1.867 0.000 -0.159 0.000 3/9504 80.0 0.398 1.041 1.622 0.000 -0.138 0.000 3/9504 90.0 0.353 0.922 1.435 0.000 -0.122 0.000 3/9504 100.0 0.318 0.827 1.287 0.000 -0.110 0.000 3/9504 110.0 0.289 0.751 1.166 0.000 -0.099 0.000 3/9504 120.0 0.264 0.687 1.067 0.000 -0.091 0.000 3/9504 130.0 0.244 0.634 0.984 0.000 -0.084 0.000 3/9504 140.0 0.227 0.588 0.912 0.000 -0.078 0.000 3/9504 150.0 0.212 0.548 0.851 0.000 -0.072 0.000 3/9504 160.0 0.198 0.514 0.797 0.000 -0.068 0.000 3/9504 170.0 0.187 0.483 0.749 0.000 -0.064 0.000 3/9504 180.0 0.176 0.456 0.707 0.000 -0.060 0.000 3/9504 190.0 0.167 0.432 0.670 0.000 -0.057 0.000 3/9504 200.0 0.159 0.410 0.636 0.000 -0.054 0.000 3/9504 210.0 0.151 0.391 0.606 0.000 -0.052 0.000 3/9504 220.0 0.144 0.373 0.578 0.000 -0.049 0.000 3/9504 230.0 0.138 0.357 0.553 0.000 -0.047 0.000 3/9504 240.0 0.132 0.342 0.530 0.000 -0.045 0.000 3/9504 250.0 0.127 0.328 0.508 0.000 -0.043 0.000 3/9504 260.0 0.122 0.315 0.489 0.000 -0.042 0.000 3/9504 270.0 0.118 0.304 0.471 0.000 -0.040 0.000 3/9504 280.0 0.114 0.293 0.454 0.000 -0.039 0.000 3/9504 290.0 0.110 0.283 0.438 0.000 -0.037 0.000 3/9504 300.0 0.106 0.273 0.423 0.000 -0.036 0.000 3/9504 310.0 0.103 0.264 0.410 0.000 -0.035 0.000 3/9504 320.0 0.099 0.256 0.397 0.000 -0.034 0.000 3/9504 330.0 0.096 0.248 0.385 0.000 -0.033 0.000 3/9504 340.0 0.094 0.241 0.374 0.000 -0.032 0.000 3/9504 350.0 0.091 0.234 0.363 0.000 -0.031 0.000 3/9504 360.0 0.088 0.228 0.353 0.000 -0.030 0.000 3/9504 370.0 0.086 0.222 0.343 0.000 -0.029 0.000 3/9504 380.0 0.084 0.216 0.334 0.000 -0.028 0.000 3/9504 390.0 0.082 0.210 0.326 0.000 -0.028 0.000 3/9504 400.0 0.080 0.205 0.317 0.000 -0.027 0.000 3/9504 410.0 0.078 0.200 0.310 0.000 -0.026 0.000 3/9504 420.0 0.076 0.195 0.302 0.000 -0.026 0.000 3/9504 430.0 0.074 0.191 0.295 0.000 -0.025 0.000 3/9504 440.0 0.072 0.186 0.289 0.000 -0.025 0.000 3/9504 450.0 0.071 0.182 0.282 0.000 -0.024 0.000 3/9504 460.0 0.069 0.178 0.276 0.000 -0.023 0.000 3/9504 470.0 0.068 0.174 0.270 0.000 -0.023 0.000 3/9504 480.0 0.066 0.171 0.264 0.000 -0.023 0.000 3/9504 490.0 0.065 0.167 0.259 0.000 -0.022 0.000 3/9504 500.0 0.064 0.164 0.254 0.000 -0.022 0.000 3/9504 510.0 0.063 0.161 0.249 0.000 -0.021 0.000 3/9504 520.0 0.061 0.158 0.244 0.000 -0.021 0.000 3/9504 530.0 0.060 0.155 0.239 0.000 -0.020 0.000 3/9504 540.0 0.059 0.152 0.235 0.000 -0.020 0.000 3/9504 550.0 0.058 0.149 0.231 0.000 -0.020 0.000 3/9504 560.0 0.057 0.146 0.227 0.000 -0.019 0.000 3/9504 570.0 0.056 0.144 0.223 0.000 -0.019 0.000 3/9504 580.0 0.055 0.141 0.219 0.000 -0.019 0.000 3/9504 590.0 0.054 0.139 0.215 0.000 -0.018 0.000 3/9504 600.0 0.053 0.137 0.212 0.000 -0.018 0.000 3/9504 610.0 0.052 0.134 0.208 0.000 -0.018 0.000 3/9504 620.0 0.051 0.132 0.205 0.000 -0.017 0.000 3/9504 630.0 0.051 0.130 0.201 0.000 -0.017 0.000 3/9504 640.0 0.050 0.128 0.198 0.000 -0.017 0.000 3/9504 650.0 0.049 0.126 0.195 0.000 -0.017 0.000 3/9504 660.0 0.048 0.124 0.192 0.000 -0.016 0.000 3/9504 670.0 0.048 0.122 0.189 0.000 -0.016 0.000 3/9504 680.0 0.047 0.121 0.187 0.000 -0.016 0.000 3/9504 690.0 0.046 0.119 0.184 0.000 -0.016 0.000 3/9504 700.0 0.046 0.117 0.181 0.000 -0.015 0.000 3/9504 710.0 0.045 0.115 0.179 0.000 -0.015 0.000 3/9504 720.0 0.044 0.114 0.176 0.000 -0.015 0.000 3/9504 730.0 0.044 0.112 0.174 0.000 -0.015 0.000 3/9504 740.0 0.043 0.111 0.172 0.000 -0.015 0.000 3/9504 750.0 0.043 0.109 0.169 0.000 -0.014 0.000 3/9504 760.0 0.042 0.108 0.167 0.000 -0.014 0.000 3/9504 770.0 0.041 0.106 0.165 0.000 -0.014 0.000 3/9504 780.0 0.041 0.105 0.163 0.000 -0.014 0.000 3/9504 790.0 0.040 0.104 0.161 0.000 -0.014 0.000 3/9504 800.0 0.040 0.102 0.159 0.000 -0.014 0.000 3/9504 810.0 0.039 0.101 0.157 0.000 -0.013 0.000 3/9504 820.0 0.039 0.100 0.155 0.000 -0.013 0.000 3/9504 830.0 0.039 0.099 0.153 0.000 -0.013 0.000 3/9504 840.0 0.038 0.098 0.151 0.000 -0.013 0.000 3/9504 850.0 0.038 0.096 0.149 0.000 -0.013 0.000 3/9504 860.0 0.037 0.095 0.148 0.000 -0.013 0.000 3/9504 870.0 0.037 0.094 0.146 0.000 -0.012 0.000 3/9504 880.0 0.036 0.093 0.144 0.000 -0.012 0.000 3/9504 890.0 0.036 0.092 0.143 0.000 -0.012 0.000 3/9504 900.0 0.036 0.091 0.141 0.000 -0.012 0.000 3/9504 910.0 0.035 0.090 0.139 0.000 -0.012 0.000 3/9504 920.0 0.035 0.089 0.138 0.000 -0.012 0.000 3/9504 930.0 0.034 0.088 0.136 0.000 -0.012 0.000 3/9504 940.0 0.034 0.087 0.135 0.000 -0.011 0.000 3/9504 950.0 0.034 0.086 0.134 0.000 -0.011 0.000 3/9504 960.0 0.033 0.085 0.132 0.000 -0.011 0.000 3/9504 970.0 0.033 0.084 0.131 0.000 -0.011 0.000 3/9504 980.0 0.033 0.084 0.130 0.000 -0.011 0.000 3/9504 990.0 0.032 0.083 0.128 0.000 -0.011 0.000 3/9504 1000.0 0.032 0.082 0.127 0.000 -0.011 0.000 3/9504 Thermal conductivity related properties were written into "kappa-m346.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:17:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|