----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:58:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.576606990550601 0.000000000000000 0.000000000000000 b -4.288303495275301 7.427559532092023 0.000000000000000 c 0.000000000000000 0.000000000000000 8.196447239999999 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.55426123876238 10.811 2 B 0.33333333333333 0.66666666666667 0.44573876123762 10.811 3 B 0.66666666666667 0.33333333333333 0.94573876123762 10.811 4 B 0.33333333333333 0.66666666666667 0.05426123876238 10.811 *5 B 0.76659359045222 0.99773109671938 0.25000000000000 10.811 6 B 0.99773109671938 0.23113750626717 0.75000000000000 10.811 7 B 0.76886249373283 0.76659359045222 0.75000000000000 10.811 8 B 0.23113750626717 0.23340640954778 0.25000000000000 10.811 9 B 0.00226890328062 0.76886249373283 0.25000000000000 10.811 10 B 0.23340640954778 0.00226890328062 0.75000000000000 10.811 *11 O 0.14973377417785 0.58900120256157 0.44556968625056 15.999 12 O 0.56073257161629 0.14973377417785 0.94556968625057 15.999 13 O 0.41099879743843 0.56073257161629 0.44556968625056 15.999 14 O 0.58900120256157 0.43926742838371 0.94556968625057 15.999 15 O 0.85026622582215 0.41099879743843 0.94556968625057 15.999 16 O 0.43926742838371 0.85026622582215 0.44556968625056 15.999 *17 O 0.30325149821856 0.18641653257963 0.75000000000000 15.999 18 O 0.18641653257963 0.88316503436107 0.25000000000000 15.999 19 O 0.11683496563893 0.30325149821856 0.25000000000000 15.999 20 O 0.69674850178144 0.81358346742037 0.25000000000000 15.999 21 O 0.88316503436107 0.69674850178144 0.75000000000000 15.999 22 O 0.81358346742037 0.11683496563893 0.75000000000000 15.999 23 O 0.56073257161629 0.14973377417785 0.55443031374943 15.999 24 O 0.14973377417785 0.58900120256157 0.05443031374944 15.999 25 O 0.41099879743843 0.56073257161629 0.05443031374944 15.999 26 O 0.58900120256157 0.43926742838371 0.55443031374943 15.999 27 O 0.85026622582215 0.41099879743843 0.55443031374943 15.999 28 O 0.43926742838371 0.85026622582215 0.05443031374944 15.999 *29 O 0.71538798614452 0.80411363017457 0.89842578323131 15.999 30 O 0.80411363017457 0.08872564403006 0.39842578323131 15.999 31 O 0.91127435596994 0.71538798614452 0.39842578323131 15.999 32 O 0.08872564403006 0.28461201385548 0.89842578323131 15.999 33 O 0.19588636982543 0.91127435596994 0.89842578323131 15.999 34 O 0.28461201385548 0.19588636982543 0.39842578323131 15.999 35 O 0.28461201385548 0.19588636982543 0.10157421676869 15.999 36 O 0.19588636982543 0.91127435596994 0.60157421676869 15.999 37 O 0.08872564403006 0.28461201385548 0.60157421676869 15.999 38 O 0.91127435596994 0.71538798614452 0.10157421676869 15.999 39 O 0.80411363017457 0.08872564403006 0.10157421676869 15.999 40 O 0.71538798614452 0.80411363017457 0.60157421676869 15.999 *41 F 0.50066599928466 0.11290843047351 0.25000000000000 18.998 42 F 0.11290843047351 0.61224243118885 0.75000000000000 18.998 43 F 0.38775756881115 0.50066599928466 0.75000000000000 18.998 44 F 0.61224243118885 0.49933400071534 0.25000000000000 18.998 45 F 0.88709156952649 0.38775756881115 0.25000000000000 18.998 46 F 0.49933400071534 0.88709156952649 0.75000000000000 18.998 *47 Al 0.64782180720492 0.98510676368015 0.57522343102356 26.982 48 Al 0.98510676368015 0.33728495647522 0.07522343102356 26.982 49 Al 0.66271504352477 0.64782180720492 0.07522343102356 26.982 50 Al 0.33728495647522 0.35217819279508 0.57522343102356 26.982 51 Al 0.01489323631985 0.66271504352477 0.57522343102356 26.982 52 Al 0.35217819279508 0.01489323631985 0.07522343102356 26.982 53 Al 0.35217819279508 0.01489323631985 0.42477656897644 26.982 54 Al 0.01489323631985 0.66271504352477 0.92477656897644 26.982 55 Al 0.33728495647522 0.35217819279508 0.92477656897644 26.982 56 Al 0.66271504352477 0.64782180720492 0.42477656897644 26.982 57 Al 0.98510676368015 0.33728495647522 0.42477656897644 26.982 58 Al 0.64782180720492 0.98510676368015 0.92477656897644 26.982 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.576606990550601 0.000000000000000 0.000000000000000 b -4.288303495275301 7.427559532092023 0.000000000000000 c 0.000000000000000 0.000000000000000 8.196447239999999 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.55426123876238 10.811 > 1 2 B 0.33333333333333 0.66666666666667 0.44573876123762 10.811 > 2 3 B 0.66666666666667 0.33333333333333 0.94573876123762 10.811 > 3 4 B 0.33333333333333 0.66666666666667 0.05426123876238 10.811 > 4 *5 B 0.76659359045222 0.99773109671938 0.25000000000000 10.811 > 5 6 B 0.99773109671938 0.23113750626717 0.75000000000000 10.811 > 6 7 B 0.76886249373283 0.76659359045222 0.75000000000000 10.811 > 7 8 B 0.23113750626717 0.23340640954778 0.25000000000000 10.811 > 8 9 B 0.00226890328062 0.76886249373283 0.25000000000000 10.811 > 9 10 B 0.23340640954778 0.00226890328062 0.75000000000000 10.811 > 10 *11 O 0.14973377417785 0.58900120256157 0.44556968625056 15.999 > 11 12 O 0.56073257161629 0.14973377417785 0.94556968625057 15.999 > 12 13 O 0.41099879743843 0.56073257161629 0.44556968625056 15.999 > 13 14 O 0.58900120256157 0.43926742838371 0.94556968625057 15.999 > 14 15 O 0.85026622582215 0.41099879743843 0.94556968625057 15.999 > 15 16 O 0.43926742838371 0.85026622582215 0.44556968625056 15.999 > 16 *17 O 0.30325149821856 0.18641653257963 0.75000000000000 15.999 > 17 18 O 0.18641653257963 0.88316503436107 0.25000000000000 15.999 > 18 19 O 0.11683496563893 0.30325149821856 0.25000000000000 15.999 > 19 20 O 0.69674850178144 0.81358346742037 0.25000000000000 15.999 > 20 21 O 0.88316503436107 0.69674850178144 0.75000000000000 15.999 > 21 22 O 0.81358346742037 0.11683496563893 0.75000000000000 15.999 > 22 23 O 0.56073257161629 0.14973377417785 0.55443031374943 15.999 > 23 24 O 0.14973377417785 0.58900120256157 0.05443031374944 15.999 > 24 25 O 0.41099879743843 0.56073257161629 0.05443031374944 15.999 > 25 26 O 0.58900120256157 0.43926742838371 0.55443031374943 15.999 > 26 27 O 0.85026622582215 0.41099879743843 0.55443031374943 15.999 > 27 28 O 0.43926742838371 0.85026622582215 0.05443031374944 15.999 > 28 *29 O 0.71538798614452 0.80411363017457 0.89842578323131 15.999 > 29 30 O 0.80411363017457 0.08872564403006 0.39842578323131 15.999 > 30 31 O 0.91127435596994 0.71538798614452 0.39842578323131 15.999 > 31 32 O 0.08872564403006 0.28461201385548 0.89842578323131 15.999 > 32 33 O 0.19588636982543 0.91127435596994 0.89842578323131 15.999 > 33 34 O 0.28461201385548 0.19588636982543 0.39842578323131 15.999 > 34 35 O 0.28461201385548 0.19588636982543 0.10157421676869 15.999 > 35 36 O 0.19588636982543 0.91127435596994 0.60157421676869 15.999 > 36 37 O 0.08872564403006 0.28461201385548 0.60157421676869 15.999 > 37 38 O 0.91127435596994 0.71538798614452 0.10157421676869 15.999 > 38 39 O 0.80411363017457 0.08872564403006 0.10157421676869 15.999 > 39 40 O 0.71538798614452 0.80411363017457 0.60157421676869 15.999 > 40 *41 F 0.50066599928466 0.11290843047351 0.25000000000000 18.998 > 41 42 F 0.11290843047351 0.61224243118885 0.75000000000000 18.998 > 42 43 F 0.38775756881115 0.50066599928466 0.75000000000000 18.998 > 43 44 F 0.61224243118885 0.49933400071534 0.25000000000000 18.998 > 44 45 F 0.88709156952649 0.38775756881115 0.25000000000000 18.998 > 45 46 F 0.49933400071534 0.88709156952649 0.75000000000000 18.998 > 46 *47 Al 0.64782180720492 0.98510676368015 0.57522343102356 26.982 > 47 48 Al 0.98510676368015 0.33728495647522 0.07522343102356 26.982 > 48 49 Al 0.66271504352477 0.64782180720492 0.07522343102356 26.982 > 49 50 Al 0.33728495647522 0.35217819279508 0.57522343102356 26.982 > 50 51 Al 0.01489323631985 0.66271504352477 0.57522343102356 26.982 > 51 52 Al 0.35217819279508 0.01489323631985 0.07522343102356 26.982 > 52 53 Al 0.35217819279508 0.01489323631985 0.42477656897644 26.982 > 53 54 Al 0.01489323631985 0.66271504352477 0.92477656897644 26.982 > 54 55 Al 0.33728495647522 0.35217819279508 0.92477656897644 26.982 > 55 56 Al 0.66271504352477 0.64782180720492 0.42477656897644 26.982 > 56 57 Al 0.98510676368015 0.33728495647522 0.42477656897644 26.982 > 57 58 Al 0.64782180720492 0.98510676368015 0.92477656897644 26.982 > 58 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.576606990550601 0.000000000000000 0.000000000000000 b -4.288303495275301 7.427559532092023 0.000000000000000 c 0.000000000000000 0.000000000000000 16.392894479999999 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.27713061938119 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.77713061938119 10.811 > 1 3 B 0.33333333333333 0.66666666666667 0.22286938061881 10.811 > 2 4 B 0.33333333333333 0.66666666666667 0.72286938061881 10.811 > 2 5 B 0.66666666666667 0.33333333333333 0.47286938061881 10.811 > 3 6 B 0.66666666666667 0.33333333333333 0.97286938061881 10.811 > 3 7 B 0.33333333333333 0.66666666666667 0.02713061938119 10.811 > 4 8 B 0.33333333333333 0.66666666666667 0.52713061938119 10.811 > 4 *9 B 0.76659359045222 0.99773109671938 0.12500000000000 10.811 > 5 10 B 0.76659359045222 0.99773109671938 0.62500000000000 10.811 > 5 11 B 0.99773109671938 0.23113750626717 0.37500000000000 10.811 > 6 12 B 0.99773109671938 0.23113750626717 0.87500000000000 10.811 > 6 13 B 0.76886249373283 0.76659359045222 0.37500000000000 10.811 > 7 14 B 0.76886249373283 0.76659359045222 0.87500000000000 10.811 > 7 15 B 0.23113750626717 0.23340640954778 0.12500000000000 10.811 > 8 16 B 0.23113750626717 0.23340640954778 0.62500000000000 10.811 > 8 17 B 0.00226890328062 0.76886249373283 0.12500000000000 10.811 > 9 18 B 0.00226890328062 0.76886249373283 0.62500000000000 10.811 > 9 19 B 0.23340640954778 0.00226890328062 0.37500000000000 10.811 > 10 20 B 0.23340640954778 0.00226890328062 0.87500000000000 10.811 > 10 *21 O 0.14973377417785 0.58900120256157 0.22278484312528 15.999 > 11 22 O 0.14973377417785 0.58900120256157 0.72278484312528 15.999 > 11 23 O 0.56073257161629 0.14973377417785 0.47278484312528 15.999 > 12 24 O 0.56073257161629 0.14973377417785 0.97278484312528 15.999 > 12 25 O 0.41099879743843 0.56073257161629 0.22278484312528 15.999 > 13 26 O 0.41099879743843 0.56073257161629 0.72278484312528 15.999 > 13 27 O 0.58900120256157 0.43926742838371 0.47278484312528 15.999 > 14 28 O 0.58900120256157 0.43926742838371 0.97278484312528 15.999 > 14 29 O 0.85026622582215 0.41099879743843 0.47278484312528 15.999 > 15 30 O 0.85026622582215 0.41099879743843 0.97278484312528 15.999 > 15 31 O 0.43926742838371 0.85026622582215 0.22278484312528 15.999 > 16 32 O 0.43926742838371 0.85026622582215 0.72278484312528 15.999 > 16 *33 O 0.30325149821856 0.18641653257963 0.37500000000000 15.999 > 17 34 O 0.30325149821856 0.18641653257963 0.87500000000000 15.999 > 17 35 O 0.18641653257963 0.88316503436107 0.12500000000000 15.999 > 18 36 O 0.18641653257963 0.88316503436107 0.62500000000000 15.999 > 18 37 O 0.11683496563893 0.30325149821856 0.12500000000000 15.999 > 19 38 O 0.11683496563893 0.30325149821856 0.62500000000000 15.999 > 19 39 O 0.69674850178144 0.81358346742037 0.12500000000000 15.999 > 20 40 O 0.69674850178144 0.81358346742037 0.62500000000000 15.999 > 20 41 O 0.88316503436107 0.69674850178144 0.37500000000000 15.999 > 21 42 O 0.88316503436107 0.69674850178144 0.87500000000000 15.999 > 21 43 O 0.81358346742037 0.11683496563893 0.37500000000000 15.999 > 22 44 O 0.81358346742037 0.11683496563893 0.87500000000000 15.999 > 22 45 O 0.56073257161629 0.14973377417785 0.27721515687472 15.999 > 23 46 O 0.56073257161629 0.14973377417785 0.77721515687472 15.999 > 23 47 O 0.14973377417785 0.58900120256157 0.02721515687472 15.999 > 24 48 O 0.14973377417785 0.58900120256157 0.52721515687472 15.999 > 24 49 O 0.41099879743843 0.56073257161629 0.02721515687472 15.999 > 25 50 O 0.41099879743843 0.56073257161629 0.52721515687472 15.999 > 25 51 O 0.58900120256157 0.43926742838371 0.27721515687472 15.999 > 26 52 O 0.58900120256157 0.43926742838371 0.77721515687472 15.999 > 26 53 O 0.85026622582215 0.41099879743843 0.27721515687472 15.999 > 27 54 O 0.85026622582215 0.41099879743843 0.77721515687472 15.999 > 27 55 O 0.43926742838371 0.85026622582215 0.02721515687472 15.999 > 28 56 O 0.43926742838371 0.85026622582215 0.52721515687472 15.999 > 28 *57 O 0.71538798614452 0.80411363017457 0.44921289161566 15.999 > 29 58 O 0.71538798614452 0.80411363017457 0.94921289161566 15.999 > 29 59 O 0.80411363017457 0.08872564403006 0.19921289161566 15.999 > 30 60 O 0.80411363017457 0.08872564403006 0.69921289161566 15.999 > 30 61 O 0.91127435596994 0.71538798614452 0.19921289161566 15.999 > 31 62 O 0.91127435596994 0.71538798614452 0.69921289161566 15.999 > 31 63 O 0.08872564403006 0.28461201385548 0.44921289161566 15.999 > 32 64 O 0.08872564403006 0.28461201385548 0.94921289161566 15.999 > 32 65 O 0.19588636982543 0.91127435596994 0.44921289161566 15.999 > 33 66 O 0.19588636982543 0.91127435596994 0.94921289161566 15.999 > 33 67 O 0.28461201385548 0.19588636982543 0.19921289161566 15.999 > 34 68 O 0.28461201385548 0.19588636982543 0.69921289161566 15.999 > 34 69 O 0.28461201385548 0.19588636982543 0.05078710838434 15.999 > 35 70 O 0.28461201385548 0.19588636982543 0.55078710838434 15.999 > 35 71 O 0.19588636982543 0.91127435596994 0.30078710838434 15.999 > 36 72 O 0.19588636982543 0.91127435596994 0.80078710838434 15.999 > 36 73 O 0.08872564403006 0.28461201385548 0.30078710838434 15.999 > 37 74 O 0.08872564403006 0.28461201385548 0.80078710838434 15.999 > 37 75 O 0.91127435596994 0.71538798614452 0.05078710838434 15.999 > 38 76 O 0.91127435596994 0.71538798614452 0.55078710838434 15.999 > 38 77 O 0.80411363017457 0.08872564403006 0.05078710838434 15.999 > 39 78 O 0.80411363017457 0.08872564403006 0.55078710838434 15.999 > 39 79 O 0.71538798614452 0.80411363017457 0.30078710838434 15.999 > 40 80 O 0.71538798614452 0.80411363017457 0.80078710838434 15.999 > 40 *81 F 0.50066599928466 0.11290843047351 0.12500000000000 18.998 > 41 82 F 0.50066599928466 0.11290843047351 0.62500000000000 18.998 > 41 83 F 0.11290843047351 0.61224243118885 0.37500000000000 18.998 > 42 84 F 0.11290843047351 0.61224243118885 0.87500000000000 18.998 > 42 85 F 0.38775756881115 0.50066599928466 0.37500000000000 18.998 > 43 86 F 0.38775756881115 0.50066599928466 0.87500000000000 18.998 > 43 87 F 0.61224243118885 0.49933400071534 0.12500000000000 18.998 > 44 88 F 0.61224243118885 0.49933400071534 0.62500000000000 18.998 > 44 89 F 0.88709156952649 0.38775756881115 0.12500000000000 18.998 > 45 90 F 0.88709156952649 0.38775756881115 0.62500000000000 18.998 > 45 91 F 0.49933400071534 0.88709156952649 0.37500000000000 18.998 > 46 92 F 0.49933400071534 0.88709156952649 0.87500000000000 18.998 > 46 *93 Al 0.64782180720492 0.98510676368015 0.28761171551178 26.982 > 47 94 Al 0.64782180720492 0.98510676368015 0.78761171551178 26.982 > 47 95 Al 0.98510676368015 0.33728495647522 0.03761171551178 26.982 > 48 96 Al 0.98510676368015 0.33728495647522 0.53761171551178 26.982 > 48 97 Al 0.66271504352477 0.64782180720492 0.03761171551178 26.982 > 49 98 Al 0.66271504352477 0.64782180720492 0.53761171551178 26.982 > 49 99 Al 0.33728495647522 0.35217819279508 0.28761171551178 26.982 > 50 100 Al 0.33728495647522 0.35217819279508 0.78761171551178 26.982 > 50 101 Al 0.01489323631985 0.66271504352477 0.28761171551178 26.982 > 51 102 Al 0.01489323631985 0.66271504352477 0.78761171551178 26.982 > 51 103 Al 0.35217819279508 0.01489323631985 0.03761171551178 26.982 > 52 104 Al 0.35217819279508 0.01489323631985 0.53761171551178 26.982 > 52 105 Al 0.35217819279508 0.01489323631985 0.21238828448822 26.982 > 53 106 Al 0.35217819279508 0.01489323631985 0.71238828448822 26.982 > 53 107 Al 0.01489323631985 0.66271504352477 0.46238828448822 26.982 > 54 108 Al 0.01489323631985 0.66271504352477 0.96238828448822 26.982 > 54 109 Al 0.33728495647522 0.35217819279508 0.46238828448822 26.982 > 55 110 Al 0.33728495647522 0.35217819279508 0.96238828448822 26.982 > 55 111 Al 0.66271504352477 0.64782180720492 0.21238828448822 26.982 > 56 112 Al 0.66271504352477 0.64782180720492 0.71238828448822 26.982 > 56 113 Al 0.98510676368015 0.33728495647522 0.21238828448822 26.982 > 57 114 Al 0.98510676368015 0.33728495647522 0.71238828448822 26.982 > 57 115 Al 0.64782180720492 0.98510676368015 0.46238828448822 26.982 > 58 116 Al 0.64782180720492 0.98510676368015 0.96238828448822 26.982 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8446885 0.0000001 0.0000000 -0.0000001 2.8446885 0.0000000 0.0000000 0.0000000 2.8223795 -------------------------- Born effective charges -------------------------- 1 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 2 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 3 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 4 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 5 B 0.9810166 -0.2506023 -0.0000000 -0.1301530 2.7303478 0.0000000 0.0000000 -0.0000000 2.7983536 6 B 2.1281431 0.7924468 -0.0000000 0.9128961 1.5832214 0.0000000 0.0000000 -0.0000000 2.7983536 7 B 2.4578869 -0.7225184 -0.0000000 -0.6020691 1.2534775 0.0000000 0.0000000 -0.0000000 2.7983536 8 B 2.4578869 -0.7225184 -0.0000000 -0.6020691 1.2534775 0.0000000 0.0000000 -0.0000000 2.7983536 9 B 2.1281431 0.7924468 -0.0000000 0.9128961 1.5832214 0.0000000 0.0000000 -0.0000000 2.7983536 10 B 0.9810166 -0.2506023 -0.0000000 -0.1301530 2.7303478 0.0000000 0.0000000 -0.0000000 2.7983536 11 O -2.2625638 -0.3197947 0.2409124 -0.3328952 -1.7948730 -0.0760689 0.1262761 -0.0611559 -1.0430529 12 O -1.6291726 -0.0327933 0.1863338 -0.0458938 -2.4282641 0.1706018 0.1161006 0.0787804 -1.0430529 13 O -2.1944187 0.3722388 -0.0545786 0.3591383 -1.8630181 0.2466707 -0.0101755 0.1399363 -1.0430529 14 O -2.1944187 0.3722388 0.0545786 0.3591383 -1.8630181 -0.2466707 0.0101755 -0.1399363 -1.0430529 15 O -2.2625638 -0.3197947 -0.2409124 -0.3328952 -1.7948730 0.0760689 -0.1262761 0.0611559 -1.0430529 16 O -1.6291726 -0.0327933 -0.1863338 -0.0458938 -2.4282641 -0.1706018 -0.1161006 -0.0787804 -1.0430529 17 O -1.1422362 0.3509734 -0.0000000 0.2515727 -2.3774421 0.0000000 0.0000000 -0.0000000 -1.6094511 18 O -1.8077305 -0.6357960 -0.0000000 -0.7351967 -1.7119478 0.0000000 0.0000000 -0.0000000 -1.6094511 19 O -2.3295507 0.4339237 -0.0000000 0.3345229 -1.1901276 0.0000000 0.0000000 -0.0000000 -1.6094511 20 O -1.1422362 0.3509734 -0.0000000 0.2515727 -2.3774421 0.0000000 0.0000000 -0.0000000 -1.6094511 21 O -2.3295507 0.4339237 -0.0000000 0.3345229 -1.1901276 0.0000000 0.0000000 -0.0000000 -1.6094511 22 O -1.8077305 -0.6357960 -0.0000000 -0.7351967 -1.7119478 0.0000000 0.0000000 -0.0000000 -1.6094511 23 O -1.6291726 -0.0327933 -0.1863338 -0.0458938 -2.4282641 -0.1706018 -0.1161006 -0.0787804 -1.0430529 24 O -2.2625638 -0.3197947 -0.2409124 -0.3328952 -1.7948730 0.0760689 -0.1262761 0.0611559 -1.0430529 25 O -2.1944187 0.3722388 0.0545786 0.3591383 -1.8630181 -0.2466707 0.0101755 -0.1399363 -1.0430529 26 O -2.1944187 0.3722388 -0.0545786 0.3591383 -1.8630181 0.2466707 -0.0101755 0.1399363 -1.0430529 27 O -2.2625638 -0.3197947 0.2409124 -0.3328952 -1.7948730 -0.0760689 0.1262761 -0.0611559 -1.0430529 28 O -1.6291726 -0.0327933 0.1863338 -0.0458938 -2.4282641 0.1706018 0.1161006 0.0787804 -1.0430529 29 O -1.5226120 0.3740035 0.5014942 0.4165702 -1.4205545 0.0060812 0.4022728 -0.0006047 -2.2475146 30 O -1.1037404 -0.1747345 0.2560136 -0.1321679 -1.8394261 -0.4312661 0.2006127 -0.3486808 -2.2475146 31 O -1.7883973 -0.2631190 0.2454806 -0.2205523 -1.1547692 0.4373473 0.2016601 0.3480761 -2.2475146 32 O -1.7883973 -0.2631190 -0.2454806 -0.2205523 -1.1547692 -0.4373473 -0.2016601 -0.3480761 -2.2475146 33 O -1.1037404 -0.1747345 -0.2560136 -0.1321679 -1.8394261 0.4312661 -0.2006127 0.3486808 -2.2475146 34 O -1.5226120 0.3740035 -0.5014942 0.4165702 -1.4205545 -0.0060812 -0.4022728 0.0006047 -2.2475146 35 O -1.5226120 0.3740035 0.5014942 0.4165702 -1.4205545 0.0060812 0.4022728 -0.0006047 -2.2475146 36 O -1.1037404 -0.1747345 0.2560136 -0.1321679 -1.8394261 -0.4312661 0.2006127 -0.3486808 -2.2475146 37 O -1.7883973 -0.2631190 0.2454806 -0.2205523 -1.1547692 0.4373473 0.2016601 0.3480761 -2.2475146 38 O -1.7883973 -0.2631190 -0.2454806 -0.2205523 -1.1547692 -0.4373473 -0.2016601 -0.3480761 -2.2475146 39 O -1.1037404 -0.1747345 -0.2560136 -0.1321679 -1.8394261 0.4312661 -0.2006127 0.3486808 -2.2475146 40 O -1.5226120 0.3740035 -0.5014942 0.4165702 -1.4205545 -0.0060812 -0.4022728 0.0006047 -2.2475146 41 F -1.0360229 -0.0652825 -0.0000000 -0.0358444 -0.9128501 0.0000000 0.0000000 -0.0000000 -1.3159744 42 F -0.9874326 0.0638981 -0.0000000 0.0933362 -0.9614404 0.0000000 0.0000000 -0.0000000 -1.3159744 43 F -0.8998540 -0.0427727 -0.0000000 -0.0133346 -1.0490189 0.0000000 0.0000000 -0.0000000 -1.3159744 44 F -0.8998540 -0.0427727 -0.0000000 -0.0133346 -1.0490189 0.0000000 0.0000000 -0.0000000 -1.3159744 45 F -0.9874326 0.0638981 -0.0000000 0.0933362 -0.9614404 0.0000000 0.0000000 -0.0000000 -1.3159744 46 F -1.0360229 -0.0652825 -0.0000000 -0.0358444 -0.9128501 0.0000000 0.0000000 -0.0000000 -1.3159744 47 Al 3.0247380 -0.0717318 0.2465174 -0.1317037 3.0572443 0.2563877 0.1280228 -0.1511248 3.0654108 48 Al 2.9610276 0.0949205 0.3452970 0.0349485 3.1209548 -0.0852965 -0.0668665 -0.1864334 3.0654108 49 Al 3.1372079 0.0667692 -0.0987796 0.0067973 2.9447744 0.3416842 0.1948893 0.0353086 3.0654108 50 Al 3.1372079 0.0667692 0.0987796 0.0067973 2.9447744 -0.3416842 -0.1948893 -0.0353086 3.0654108 51 Al 2.9610276 0.0949205 -0.3452970 0.0349485 3.1209548 0.0852965 0.0668665 0.1864334 3.0654108 52 Al 3.0247380 -0.0717318 -0.2465174 -0.1317037 3.0572443 -0.2563877 -0.1280228 0.1511248 3.0654108 53 Al 3.0247380 -0.0717318 0.2465174 -0.1317037 3.0572443 0.2563877 0.1280228 -0.1511248 3.0654108 54 Al 2.9610276 0.0949205 0.3452970 0.0349485 3.1209548 -0.0852965 -0.0668665 -0.1864334 3.0654108 55 Al 3.1372079 0.0667692 -0.0987796 0.0067973 2.9447744 0.3416842 0.1948893 0.0353086 3.0654108 56 Al 3.1372079 0.0667692 0.0987796 0.0067973 2.9447744 -0.3416842 -0.1948893 -0.0353086 3.0654108 57 Al 2.9610276 0.0949205 -0.3452970 0.0349485 3.1209548 0.0852965 0.0668665 0.1864334 3.0654108 58 Al 3.0247380 -0.0717318 -0.2465174 -0.1317037 3.0572443 -0.2563877 -0.1280228 0.1511248 3.0654108 ---------------------------------------------------------------------------- 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: 348/348 Permutation basis: 30450/30450 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2580 Number of blocks in projector: 1160 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1205 Use submatrix version of eigh solver. (1) Block: 500 / 1205 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1000 / 1205 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1205 / 1205 (1) 190 eigenvectors found. (1) Complementary block size: 63 (1) Compute compressed projector. (1) Use standard solver. (1) 38 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1062 Use submatrix version of eigh solver. (1) Block: 500 / 1062 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 1062 / 1062 (2) Block: 250 / 562 (2) 238 eigenvectors found. (2) Block: 500 / 562 (2) 242 eigenvectors found. (2) Block: 562 / 562 (2) 54 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 550 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 313 Use standard eigh solver. Tree of FC basis block matrices: - (2580, 2536), data: False |-- (313, 306), data: True |-- (1062, 1050), data: False |-- (1062, 12), data: (1062, 24) @ (24, 12) |-- (562, 550), data: False |-- (562, 16), data: (562, 28) @ (28, 16) |-- (62, 54), data: True |-- (250, 242), data: True |-- (250, 238), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (1205, 1180), data: False |-- (1205, 38), data: (1205, 63) @ (63, 38) |-- (205, 190), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 475), data: False |-- (500, 25), data: (500, 50) @ (50, 25) |-- (250, 225), data: True |-- (250, 225), data: True ----- Solver_atoms: 1 -- 116 / 116 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 640 - Time: 0.751 Solver_block: 200 / 640 - Time: 0.680 Solver_block: 300 / 640 - Time: 0.679 Solver_block: 400 / 640 - Time: 0.675 Solver_block: 500 / 640 - Time: 0.672 Solver_block: 600 / 640 - Time: 0.681 Solver_block: 640 / 640 - Time: 0.344 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.588 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 348/348 Permutation basis: 30450/30450 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2580 Number of blocks in projector: 1160 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1205 Use submatrix version of eigh solver. (1) Block: 500 / 1205 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1000 / 1205 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1205 / 1205 (1) 190 eigenvectors found. (1) Complementary block size: 63 (1) Compute compressed projector. (1) Use standard solver. (1) 38 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1062 Use submatrix version of eigh solver. (1) Block: 500 / 1062 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 1062 / 1062 (2) Block: 250 / 562 (2) 238 eigenvectors found. (2) Block: 500 / 562 (2) 242 eigenvectors found. (2) Block: 562 / 562 (2) 54 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 550 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 313 Use standard eigh solver. Tree of FC basis block matrices: - (2580, 2536), data: False |-- (313, 306), data: True |-- (1062, 1050), data: False |-- (1062, 12), data: (1062, 24) @ (24, 12) |-- (562, 550), data: False |-- (562, 16), data: (562, 28) @ (28, 16) |-- (62, 54), data: True |-- (250, 242), data: True |-- (250, 238), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (1205, 1180), data: False |-- (1205, 38), data: (1205, 63) @ (63, 38) |-- (205, 190), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 475), data: False |-- (500, 25), data: (500, 50) @ (50, 25) |-- (250, 225), data: True |-- (250, 225), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xy) -0.00000000 (xy) 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 2026-01-07 21:59:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:59:07]------------------------- 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: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.576606990550601 0.000000000000000 0.000000000000000 b -4.288303495275301 7.427559532092023 0.000000000000000 c 0.000000000000000 0.000000000000000 8.196447239999999 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.55426123876238 10.811 2 B 0.33333333333333 0.66666666666667 0.44573876123762 10.811 3 B 0.66666666666667 0.33333333333333 0.94573876123762 10.811 4 B 0.33333333333333 0.66666666666667 0.05426123876238 10.811 5 B 0.76659359045222 0.99773109671938 0.25000000000000 10.811 6 B 0.99773109671938 0.23113750626717 0.75000000000000 10.811 7 B 0.76886249373283 0.76659359045222 0.75000000000000 10.811 8 B 0.23113750626717 0.23340640954778 0.25000000000000 10.811 9 B 0.00226890328062 0.76886249373283 0.25000000000000 10.811 10 B 0.23340640954778 0.00226890328062 0.75000000000000 10.811 11 O 0.14973377417785 0.58900120256157 0.44556968625056 15.999 12 O 0.56073257161629 0.14973377417785 0.94556968625057 15.999 13 O 0.41099879743843 0.56073257161629 0.44556968625056 15.999 14 O 0.58900120256157 0.43926742838371 0.94556968625057 15.999 15 O 0.85026622582215 0.41099879743843 0.94556968625057 15.999 16 O 0.43926742838371 0.85026622582215 0.44556968625056 15.999 17 O 0.30325149821856 0.18641653257963 0.75000000000000 15.999 18 O 0.18641653257963 0.88316503436107 0.25000000000000 15.999 19 O 0.11683496563893 0.30325149821856 0.25000000000000 15.999 20 O 0.69674850178144 0.81358346742037 0.25000000000000 15.999 21 O 0.88316503436107 0.69674850178144 0.75000000000000 15.999 22 O 0.81358346742037 0.11683496563893 0.75000000000000 15.999 23 O 0.56073257161629 0.14973377417785 0.55443031374943 15.999 24 O 0.14973377417785 0.58900120256157 0.05443031374944 15.999 25 O 0.41099879743843 0.56073257161629 0.05443031374944 15.999 26 O 0.58900120256157 0.43926742838371 0.55443031374943 15.999 27 O 0.85026622582215 0.41099879743843 0.55443031374943 15.999 28 O 0.43926742838371 0.85026622582215 0.05443031374944 15.999 29 O 0.71538798614452 0.80411363017457 0.89842578323131 15.999 30 O 0.80411363017457 0.08872564403006 0.39842578323131 15.999 31 O 0.91127435596994 0.71538798614452 0.39842578323131 15.999 32 O 0.08872564403006 0.28461201385548 0.89842578323131 15.999 33 O 0.19588636982543 0.91127435596994 0.89842578323131 15.999 34 O 0.28461201385548 0.19588636982543 0.39842578323131 15.999 35 O 0.28461201385548 0.19588636982543 0.10157421676869 15.999 36 O 0.19588636982543 0.91127435596994 0.60157421676869 15.999 37 O 0.08872564403006 0.28461201385548 0.60157421676869 15.999 38 O 0.91127435596994 0.71538798614452 0.10157421676869 15.999 39 O 0.80411363017457 0.08872564403006 0.10157421676869 15.999 40 O 0.71538798614452 0.80411363017457 0.60157421676869 15.999 41 F 0.50066599928466 0.11290843047351 0.25000000000000 18.998 42 F 0.11290843047351 0.61224243118885 0.75000000000000 18.998 43 F 0.38775756881115 0.50066599928466 0.75000000000000 18.998 44 F 0.61224243118885 0.49933400071534 0.25000000000000 18.998 45 F 0.88709156952649 0.38775756881115 0.25000000000000 18.998 46 F 0.49933400071534 0.88709156952649 0.75000000000000 18.998 47 Al 0.64782180720492 0.98510676368015 0.57522343102356 26.982 48 Al 0.98510676368015 0.33728495647522 0.07522343102356 26.982 49 Al 0.66271504352477 0.64782180720492 0.07522343102356 26.982 50 Al 0.33728495647522 0.35217819279508 0.57522343102356 26.982 51 Al 0.01489323631985 0.66271504352477 0.57522343102356 26.982 52 Al 0.35217819279508 0.01489323631985 0.07522343102356 26.982 53 Al 0.35217819279508 0.01489323631985 0.42477656897644 26.982 54 Al 0.01489323631985 0.66271504352477 0.92477656897644 26.982 55 Al 0.33728495647522 0.35217819279508 0.92477656897644 26.982 56 Al 0.66271504352477 0.64782180720492 0.42477656897644 26.982 57 Al 0.98510676368015 0.33728495647522 0.42477656897644 26.982 58 Al 0.64782180720492 0.98510676368015 0.92477656897644 26.982 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.576606990550601 0.000000000000000 0.000000000000000 b -4.288303495275301 7.427559532092023 0.000000000000000 c 0.000000000000000 0.000000000000000 16.392894479999999 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.27713061938119 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.77713061938119 10.811 > 1 3 B 0.33333333333333 0.66666666666667 0.22286938061881 10.811 > 3 4 B 0.33333333333333 0.66666666666667 0.72286938061881 10.811 > 3 5 B 0.66666666666667 0.33333333333333 0.47286938061881 10.811 > 5 6 B 0.66666666666667 0.33333333333333 0.97286938061881 10.811 > 5 7 B 0.33333333333333 0.66666666666667 0.02713061938119 10.811 > 7 8 B 0.33333333333333 0.66666666666667 0.52713061938119 10.811 > 7 9 B 0.76659359045222 0.99773109671938 0.12500000000000 10.811 > 9 10 B 0.76659359045222 0.99773109671938 0.62500000000000 10.811 > 9 11 B 0.99773109671938 0.23113750626717 0.37500000000000 10.811 > 11 12 B 0.99773109671938 0.23113750626717 0.87500000000000 10.811 > 11 13 B 0.76886249373283 0.76659359045222 0.37500000000000 10.811 > 13 14 B 0.76886249373283 0.76659359045222 0.87500000000000 10.811 > 13 15 B 0.23113750626717 0.23340640954778 0.12500000000000 10.811 > 15 16 B 0.23113750626717 0.23340640954778 0.62500000000000 10.811 > 15 17 B 0.00226890328062 0.76886249373283 0.12500000000000 10.811 > 17 18 B 0.00226890328062 0.76886249373283 0.62500000000000 10.811 > 17 19 B 0.23340640954778 0.00226890328062 0.37500000000000 10.811 > 19 20 B 0.23340640954778 0.00226890328062 0.87500000000000 10.811 > 19 21 O 0.14973377417785 0.58900120256157 0.22278484312528 15.999 > 21 22 O 0.14973377417785 0.58900120256157 0.72278484312528 15.999 > 21 23 O 0.56073257161629 0.14973377417785 0.47278484312528 15.999 > 23 24 O 0.56073257161629 0.14973377417785 0.97278484312528 15.999 > 23 25 O 0.41099879743843 0.56073257161629 0.22278484312528 15.999 > 25 26 O 0.41099879743843 0.56073257161629 0.72278484312528 15.999 > 25 27 O 0.58900120256157 0.43926742838371 0.47278484312528 15.999 > 27 28 O 0.58900120256157 0.43926742838371 0.97278484312528 15.999 > 27 29 O 0.85026622582215 0.41099879743843 0.47278484312528 15.999 > 29 30 O 0.85026622582215 0.41099879743843 0.97278484312528 15.999 > 29 31 O 0.43926742838371 0.85026622582215 0.22278484312528 15.999 > 31 32 O 0.43926742838371 0.85026622582215 0.72278484312528 15.999 > 31 33 O 0.30325149821856 0.18641653257963 0.37500000000000 15.999 > 33 34 O 0.30325149821856 0.18641653257963 0.87500000000000 15.999 > 33 35 O 0.18641653257963 0.88316503436107 0.12500000000000 15.999 > 35 36 O 0.18641653257963 0.88316503436107 0.62500000000000 15.999 > 35 37 O 0.11683496563893 0.30325149821856 0.12500000000000 15.999 > 37 38 O 0.11683496563893 0.30325149821856 0.62500000000000 15.999 > 37 39 O 0.69674850178144 0.81358346742037 0.12500000000000 15.999 > 39 40 O 0.69674850178144 0.81358346742037 0.62500000000000 15.999 > 39 41 O 0.88316503436107 0.69674850178144 0.37500000000000 15.999 > 41 42 O 0.88316503436107 0.69674850178144 0.87500000000000 15.999 > 41 43 O 0.81358346742037 0.11683496563893 0.37500000000000 15.999 > 43 44 O 0.81358346742037 0.11683496563893 0.87500000000000 15.999 > 43 45 O 0.56073257161629 0.14973377417785 0.27721515687472 15.999 > 45 46 O 0.56073257161629 0.14973377417785 0.77721515687472 15.999 > 45 47 O 0.14973377417785 0.58900120256157 0.02721515687472 15.999 > 47 48 O 0.14973377417785 0.58900120256157 0.52721515687472 15.999 > 47 49 O 0.41099879743843 0.56073257161629 0.02721515687472 15.999 > 49 50 O 0.41099879743843 0.56073257161629 0.52721515687472 15.999 > 49 51 O 0.58900120256157 0.43926742838371 0.27721515687472 15.999 > 51 52 O 0.58900120256157 0.43926742838371 0.77721515687472 15.999 > 51 53 O 0.85026622582215 0.41099879743843 0.27721515687472 15.999 > 53 54 O 0.85026622582215 0.41099879743843 0.77721515687472 15.999 > 53 55 O 0.43926742838371 0.85026622582215 0.02721515687472 15.999 > 55 56 O 0.43926742838371 0.85026622582215 0.52721515687472 15.999 > 55 57 O 0.71538798614452 0.80411363017457 0.44921289161566 15.999 > 57 58 O 0.71538798614452 0.80411363017457 0.94921289161566 15.999 > 57 59 O 0.80411363017457 0.08872564403006 0.19921289161566 15.999 > 59 60 O 0.80411363017457 0.08872564403006 0.69921289161566 15.999 > 59 61 O 0.91127435596994 0.71538798614452 0.19921289161566 15.999 > 61 62 O 0.91127435596994 0.71538798614452 0.69921289161566 15.999 > 61 63 O 0.08872564403006 0.28461201385548 0.44921289161566 15.999 > 63 64 O 0.08872564403006 0.28461201385548 0.94921289161566 15.999 > 63 65 O 0.19588636982543 0.91127435596994 0.44921289161566 15.999 > 65 66 O 0.19588636982543 0.91127435596994 0.94921289161566 15.999 > 65 67 O 0.28461201385548 0.19588636982543 0.19921289161566 15.999 > 67 68 O 0.28461201385548 0.19588636982543 0.69921289161566 15.999 > 67 69 O 0.28461201385548 0.19588636982543 0.05078710838434 15.999 > 69 70 O 0.28461201385548 0.19588636982543 0.55078710838434 15.999 > 69 71 O 0.19588636982543 0.91127435596994 0.30078710838434 15.999 > 71 72 O 0.19588636982543 0.91127435596994 0.80078710838434 15.999 > 71 73 O 0.08872564403006 0.28461201385548 0.30078710838434 15.999 > 73 74 O 0.08872564403006 0.28461201385548 0.80078710838434 15.999 > 73 75 O 0.91127435596994 0.71538798614452 0.05078710838434 15.999 > 75 76 O 0.91127435596994 0.71538798614452 0.55078710838434 15.999 > 75 77 O 0.80411363017457 0.08872564403006 0.05078710838434 15.999 > 77 78 O 0.80411363017457 0.08872564403006 0.55078710838434 15.999 > 77 79 O 0.71538798614452 0.80411363017457 0.30078710838434 15.999 > 79 80 O 0.71538798614452 0.80411363017457 0.80078710838434 15.999 > 79 81 F 0.50066599928466 0.11290843047351 0.12500000000000 18.998 > 81 82 F 0.50066599928466 0.11290843047351 0.62500000000000 18.998 > 81 83 F 0.11290843047351 0.61224243118885 0.37500000000000 18.998 > 83 84 F 0.11290843047351 0.61224243118885 0.87500000000000 18.998 > 83 85 F 0.38775756881115 0.50066599928466 0.37500000000000 18.998 > 85 86 F 0.38775756881115 0.50066599928466 0.87500000000000 18.998 > 85 87 F 0.61224243118885 0.49933400071534 0.12500000000000 18.998 > 87 88 F 0.61224243118885 0.49933400071534 0.62500000000000 18.998 > 87 89 F 0.88709156952649 0.38775756881115 0.12500000000000 18.998 > 89 90 F 0.88709156952649 0.38775756881115 0.62500000000000 18.998 > 89 91 F 0.49933400071534 0.88709156952649 0.37500000000000 18.998 > 91 92 F 0.49933400071534 0.88709156952649 0.87500000000000 18.998 > 91 93 Al 0.64782180720492 0.98510676368015 0.28761171551178 26.982 > 93 94 Al 0.64782180720492 0.98510676368015 0.78761171551178 26.982 > 93 95 Al 0.98510676368015 0.33728495647522 0.03761171551178 26.982 > 95 96 Al 0.98510676368015 0.33728495647522 0.53761171551178 26.982 > 95 97 Al 0.66271504352477 0.64782180720492 0.03761171551178 26.982 > 97 98 Al 0.66271504352477 0.64782180720492 0.53761171551178 26.982 > 97 99 Al 0.33728495647522 0.35217819279508 0.28761171551178 26.982 > 99 100 Al 0.33728495647522 0.35217819279508 0.78761171551178 26.982 > 99 101 Al 0.01489323631985 0.66271504352477 0.28761171551178 26.982 > 101 102 Al 0.01489323631985 0.66271504352477 0.78761171551178 26.982 > 101 103 Al 0.35217819279508 0.01489323631985 0.03761171551178 26.982 > 103 104 Al 0.35217819279508 0.01489323631985 0.53761171551178 26.982 > 103 105 Al 0.35217819279508 0.01489323631985 0.21238828448822 26.982 > 105 106 Al 0.35217819279508 0.01489323631985 0.71238828448822 26.982 > 105 107 Al 0.01489323631985 0.66271504352477 0.46238828448822 26.982 > 107 108 Al 0.01489323631985 0.66271504352477 0.96238828448822 26.982 > 107 109 Al 0.33728495647522 0.35217819279508 0.46238828448822 26.982 > 109 110 Al 0.33728495647522 0.35217819279508 0.96238828448822 26.982 > 109 111 Al 0.66271504352477 0.64782180720492 0.21238828448822 26.982 > 111 112 Al 0.66271504352477 0.64782180720492 0.71238828448822 26.982 > 111 113 Al 0.98510676368015 0.33728495647522 0.21238828448822 26.982 > 113 114 Al 0.98510676368015 0.33728495647522 0.71238828448822 26.982 > 113 115 Al 0.64782180720492 0.98510676368015 0.46238828448822 26.982 > 115 116 Al 0.64782180720492 0.98510676368015 0.96238828448822 26.982 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8446885 0.0000001 0.0000000 -0.0000001 2.8446885 0.0000000 0.0000000 0.0000000 2.8223795 -------------------------- Born effective charges -------------------------- 1 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 2 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 3 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 4 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 5 B 0.9810166 -0.2506023 -0.0000000 -0.1301530 2.7303478 0.0000000 0.0000000 -0.0000000 2.7983536 6 B 2.1281431 0.7924468 -0.0000000 0.9128961 1.5832214 0.0000000 0.0000000 -0.0000000 2.7983536 7 B 2.4578869 -0.7225184 -0.0000000 -0.6020691 1.2534775 0.0000000 0.0000000 -0.0000000 2.7983536 8 B 2.4578869 -0.7225184 -0.0000000 -0.6020691 1.2534775 0.0000000 0.0000000 -0.0000000 2.7983536 9 B 2.1281431 0.7924468 -0.0000000 0.9128961 1.5832214 0.0000000 0.0000000 -0.0000000 2.7983536 10 B 0.9810166 -0.2506023 -0.0000000 -0.1301530 2.7303478 0.0000000 0.0000000 -0.0000000 2.7983536 11 O -2.2625638 -0.3197947 0.2409124 -0.3328952 -1.7948730 -0.0760689 0.1262761 -0.0611559 -1.0430529 12 O -1.6291726 -0.0327933 0.1863338 -0.0458938 -2.4282641 0.1706018 0.1161006 0.0787804 -1.0430529 13 O -2.1944187 0.3722388 -0.0545786 0.3591383 -1.8630181 0.2466707 -0.0101755 0.1399363 -1.0430529 14 O -2.1944187 0.3722388 0.0545786 0.3591383 -1.8630181 -0.2466707 0.0101755 -0.1399363 -1.0430529 15 O -2.2625638 -0.3197947 -0.2409124 -0.3328952 -1.7948730 0.0760689 -0.1262761 0.0611559 -1.0430529 16 O -1.6291726 -0.0327933 -0.1863338 -0.0458938 -2.4282641 -0.1706018 -0.1161006 -0.0787804 -1.0430529 17 O -1.1422362 0.3509734 -0.0000000 0.2515727 -2.3774421 0.0000000 0.0000000 -0.0000000 -1.6094511 18 O -1.8077305 -0.6357960 -0.0000000 -0.7351967 -1.7119478 0.0000000 0.0000000 -0.0000000 -1.6094511 19 O -2.3295507 0.4339237 -0.0000000 0.3345229 -1.1901276 0.0000000 0.0000000 -0.0000000 -1.6094511 20 O -1.1422362 0.3509734 -0.0000000 0.2515727 -2.3774421 0.0000000 0.0000000 -0.0000000 -1.6094511 21 O -2.3295507 0.4339237 -0.0000000 0.3345229 -1.1901276 0.0000000 0.0000000 -0.0000000 -1.6094511 22 O -1.8077305 -0.6357960 -0.0000000 -0.7351967 -1.7119478 0.0000000 0.0000000 -0.0000000 -1.6094511 23 O -1.6291726 -0.0327933 -0.1863338 -0.0458938 -2.4282641 -0.1706018 -0.1161006 -0.0787804 -1.0430529 24 O -2.2625638 -0.3197947 -0.2409124 -0.3328952 -1.7948730 0.0760689 -0.1262761 0.0611559 -1.0430529 25 O -2.1944187 0.3722388 0.0545786 0.3591383 -1.8630181 -0.2466707 0.0101755 -0.1399363 -1.0430529 26 O -2.1944187 0.3722388 -0.0545786 0.3591383 -1.8630181 0.2466707 -0.0101755 0.1399363 -1.0430529 27 O -2.2625638 -0.3197947 0.2409124 -0.3328952 -1.7948730 -0.0760689 0.1262761 -0.0611559 -1.0430529 28 O -1.6291726 -0.0327933 0.1863338 -0.0458938 -2.4282641 0.1706018 0.1161006 0.0787804 -1.0430529 29 O -1.5226120 0.3740035 0.5014942 0.4165702 -1.4205545 0.0060812 0.4022728 -0.0006047 -2.2475146 30 O -1.1037404 -0.1747345 0.2560136 -0.1321679 -1.8394261 -0.4312661 0.2006127 -0.3486808 -2.2475146 31 O -1.7883973 -0.2631190 0.2454806 -0.2205523 -1.1547692 0.4373473 0.2016601 0.3480761 -2.2475146 32 O -1.7883973 -0.2631190 -0.2454806 -0.2205523 -1.1547692 -0.4373473 -0.2016601 -0.3480761 -2.2475146 33 O -1.1037404 -0.1747345 -0.2560136 -0.1321679 -1.8394261 0.4312661 -0.2006127 0.3486808 -2.2475146 34 O -1.5226120 0.3740035 -0.5014942 0.4165702 -1.4205545 -0.0060812 -0.4022728 0.0006047 -2.2475146 35 O -1.5226120 0.3740035 0.5014942 0.4165702 -1.4205545 0.0060812 0.4022728 -0.0006047 -2.2475146 36 O -1.1037404 -0.1747345 0.2560136 -0.1321679 -1.8394261 -0.4312661 0.2006127 -0.3486808 -2.2475146 37 O -1.7883973 -0.2631190 0.2454806 -0.2205523 -1.1547692 0.4373473 0.2016601 0.3480761 -2.2475146 38 O -1.7883973 -0.2631190 -0.2454806 -0.2205523 -1.1547692 -0.4373473 -0.2016601 -0.3480761 -2.2475146 39 O -1.1037404 -0.1747345 -0.2560136 -0.1321679 -1.8394261 0.4312661 -0.2006127 0.3486808 -2.2475146 40 O -1.5226120 0.3740035 -0.5014942 0.4165702 -1.4205545 -0.0060812 -0.4022728 0.0006047 -2.2475146 41 F -1.0360229 -0.0652825 -0.0000000 -0.0358444 -0.9128501 0.0000000 0.0000000 -0.0000000 -1.3159744 42 F -0.9874326 0.0638981 -0.0000000 0.0933362 -0.9614404 0.0000000 0.0000000 -0.0000000 -1.3159744 43 F -0.8998540 -0.0427727 -0.0000000 -0.0133346 -1.0490189 0.0000000 0.0000000 -0.0000000 -1.3159744 44 F -0.8998540 -0.0427727 -0.0000000 -0.0133346 -1.0490189 0.0000000 0.0000000 -0.0000000 -1.3159744 45 F -0.9874326 0.0638981 -0.0000000 0.0933362 -0.9614404 0.0000000 0.0000000 -0.0000000 -1.3159744 46 F -1.0360229 -0.0652825 -0.0000000 -0.0358444 -0.9128501 0.0000000 0.0000000 -0.0000000 -1.3159744 47 Al 3.0247380 -0.0717318 0.2465174 -0.1317037 3.0572443 0.2563877 0.1280228 -0.1511248 3.0654108 48 Al 2.9610276 0.0949205 0.3452970 0.0349485 3.1209548 -0.0852965 -0.0668665 -0.1864334 3.0654108 49 Al 3.1372079 0.0667692 -0.0987796 0.0067973 2.9447744 0.3416842 0.1948893 0.0353086 3.0654108 50 Al 3.1372079 0.0667692 0.0987796 0.0067973 2.9447744 -0.3416842 -0.1948893 -0.0353086 3.0654108 51 Al 2.9610276 0.0949205 -0.3452970 0.0349485 3.1209548 0.0852965 0.0668665 0.1864334 3.0654108 52 Al 3.0247380 -0.0717318 -0.2465174 -0.1317037 3.0572443 -0.2563877 -0.1280228 0.1511248 3.0654108 53 Al 3.0247380 -0.0717318 0.2465174 -0.1317037 3.0572443 0.2563877 0.1280228 -0.1511248 3.0654108 54 Al 2.9610276 0.0949205 0.3452970 0.0349485 3.1209548 -0.0852965 -0.0668665 -0.1864334 3.0654108 55 Al 3.1372079 0.0667692 -0.0987796 0.0067973 2.9447744 0.3416842 0.1948893 0.0353086 3.0654108 56 Al 3.1372079 0.0667692 0.0987796 0.0067973 2.9447744 -0.3416842 -0.1948893 -0.0353086 3.0654108 57 Al 2.9610276 0.0949205 -0.3452970 0.0349485 3.1209548 0.0852965 0.0668665 0.1864334 3.0654108 58 Al 3.0247380 -0.0717318 -0.2465174 -0.1317037 3.0572443 -0.2563877 -0.1280228 0.1511248 3.0654108 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 93, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:59:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:59:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.576606990550601 0.000000000000000 0.000000000000000 b -4.288303495275301 7.427559532092023 0.000000000000000 c 0.000000000000000 0.000000000000000 8.196447239999999 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.55426123876238 10.811 2 B 0.33333333333333 0.66666666666667 0.44573876123762 10.811 3 B 0.66666666666667 0.33333333333333 0.94573876123762 10.811 4 B 0.33333333333333 0.66666666666667 0.05426123876238 10.811 5 B 0.76659359045222 0.99773109671938 0.25000000000000 10.811 6 B 0.99773109671938 0.23113750626717 0.75000000000000 10.811 7 B 0.76886249373283 0.76659359045222 0.75000000000000 10.811 8 B 0.23113750626717 0.23340640954778 0.25000000000000 10.811 9 B 0.00226890328062 0.76886249373283 0.25000000000000 10.811 10 B 0.23340640954778 0.00226890328062 0.75000000000000 10.811 11 O 0.14973377417785 0.58900120256157 0.44556968625056 15.999 12 O 0.56073257161629 0.14973377417785 0.94556968625057 15.999 13 O 0.41099879743843 0.56073257161629 0.44556968625056 15.999 14 O 0.58900120256157 0.43926742838371 0.94556968625057 15.999 15 O 0.85026622582215 0.41099879743843 0.94556968625057 15.999 16 O 0.43926742838371 0.85026622582215 0.44556968625056 15.999 17 O 0.30325149821856 0.18641653257963 0.75000000000000 15.999 18 O 0.18641653257963 0.88316503436107 0.25000000000000 15.999 19 O 0.11683496563893 0.30325149821856 0.25000000000000 15.999 20 O 0.69674850178144 0.81358346742037 0.25000000000000 15.999 21 O 0.88316503436107 0.69674850178144 0.75000000000000 15.999 22 O 0.81358346742037 0.11683496563893 0.75000000000000 15.999 23 O 0.56073257161629 0.14973377417785 0.55443031374943 15.999 24 O 0.14973377417785 0.58900120256157 0.05443031374944 15.999 25 O 0.41099879743843 0.56073257161629 0.05443031374944 15.999 26 O 0.58900120256157 0.43926742838371 0.55443031374943 15.999 27 O 0.85026622582215 0.41099879743843 0.55443031374943 15.999 28 O 0.43926742838371 0.85026622582215 0.05443031374944 15.999 29 O 0.71538798614452 0.80411363017457 0.89842578323131 15.999 30 O 0.80411363017457 0.08872564403006 0.39842578323131 15.999 31 O 0.91127435596994 0.71538798614452 0.39842578323131 15.999 32 O 0.08872564403006 0.28461201385548 0.89842578323131 15.999 33 O 0.19588636982543 0.91127435596994 0.89842578323131 15.999 34 O 0.28461201385548 0.19588636982543 0.39842578323131 15.999 35 O 0.28461201385548 0.19588636982543 0.10157421676869 15.999 36 O 0.19588636982543 0.91127435596994 0.60157421676869 15.999 37 O 0.08872564403006 0.28461201385548 0.60157421676869 15.999 38 O 0.91127435596994 0.71538798614452 0.10157421676869 15.999 39 O 0.80411363017457 0.08872564403006 0.10157421676869 15.999 40 O 0.71538798614452 0.80411363017457 0.60157421676869 15.999 41 F 0.50066599928466 0.11290843047351 0.25000000000000 18.998 42 F 0.11290843047351 0.61224243118885 0.75000000000000 18.998 43 F 0.38775756881115 0.50066599928466 0.75000000000000 18.998 44 F 0.61224243118885 0.49933400071534 0.25000000000000 18.998 45 F 0.88709156952649 0.38775756881115 0.25000000000000 18.998 46 F 0.49933400071534 0.88709156952649 0.75000000000000 18.998 47 Al 0.64782180720492 0.98510676368015 0.57522343102356 26.982 48 Al 0.98510676368015 0.33728495647522 0.07522343102356 26.982 49 Al 0.66271504352477 0.64782180720492 0.07522343102356 26.982 50 Al 0.33728495647522 0.35217819279508 0.57522343102356 26.982 51 Al 0.01489323631985 0.66271504352477 0.57522343102356 26.982 52 Al 0.35217819279508 0.01489323631985 0.07522343102356 26.982 53 Al 0.35217819279508 0.01489323631985 0.42477656897644 26.982 54 Al 0.01489323631985 0.66271504352477 0.92477656897644 26.982 55 Al 0.33728495647522 0.35217819279508 0.92477656897644 26.982 56 Al 0.66271504352477 0.64782180720492 0.42477656897644 26.982 57 Al 0.98510676368015 0.33728495647522 0.42477656897644 26.982 58 Al 0.64782180720492 0.98510676368015 0.92477656897644 26.982 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.576606990550601 0.000000000000000 0.000000000000000 b -4.288303495275301 7.427559532092023 0.000000000000000 c 0.000000000000000 0.000000000000000 16.392894479999999 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.27713061938119 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.77713061938119 10.811 > 1 3 B 0.33333333333333 0.66666666666667 0.22286938061881 10.811 > 3 4 B 0.33333333333333 0.66666666666667 0.72286938061881 10.811 > 3 5 B 0.66666666666667 0.33333333333333 0.47286938061881 10.811 > 5 6 B 0.66666666666667 0.33333333333333 0.97286938061881 10.811 > 5 7 B 0.33333333333333 0.66666666666667 0.02713061938119 10.811 > 7 8 B 0.33333333333333 0.66666666666667 0.52713061938119 10.811 > 7 9 B 0.76659359045222 0.99773109671938 0.12500000000000 10.811 > 9 10 B 0.76659359045222 0.99773109671938 0.62500000000000 10.811 > 9 11 B 0.99773109671938 0.23113750626717 0.37500000000000 10.811 > 11 12 B 0.99773109671938 0.23113750626717 0.87500000000000 10.811 > 11 13 B 0.76886249373283 0.76659359045222 0.37500000000000 10.811 > 13 14 B 0.76886249373283 0.76659359045222 0.87500000000000 10.811 > 13 15 B 0.23113750626717 0.23340640954778 0.12500000000000 10.811 > 15 16 B 0.23113750626717 0.23340640954778 0.62500000000000 10.811 > 15 17 B 0.00226890328062 0.76886249373283 0.12500000000000 10.811 > 17 18 B 0.00226890328062 0.76886249373283 0.62500000000000 10.811 > 17 19 B 0.23340640954778 0.00226890328062 0.37500000000000 10.811 > 19 20 B 0.23340640954778 0.00226890328062 0.87500000000000 10.811 > 19 21 O 0.14973377417785 0.58900120256157 0.22278484312528 15.999 > 21 22 O 0.14973377417785 0.58900120256157 0.72278484312528 15.999 > 21 23 O 0.56073257161629 0.14973377417785 0.47278484312528 15.999 > 23 24 O 0.56073257161629 0.14973377417785 0.97278484312528 15.999 > 23 25 O 0.41099879743843 0.56073257161629 0.22278484312528 15.999 > 25 26 O 0.41099879743843 0.56073257161629 0.72278484312528 15.999 > 25 27 O 0.58900120256157 0.43926742838371 0.47278484312528 15.999 > 27 28 O 0.58900120256157 0.43926742838371 0.97278484312528 15.999 > 27 29 O 0.85026622582215 0.41099879743843 0.47278484312528 15.999 > 29 30 O 0.85026622582215 0.41099879743843 0.97278484312528 15.999 > 29 31 O 0.43926742838371 0.85026622582215 0.22278484312528 15.999 > 31 32 O 0.43926742838371 0.85026622582215 0.72278484312528 15.999 > 31 33 O 0.30325149821856 0.18641653257963 0.37500000000000 15.999 > 33 34 O 0.30325149821856 0.18641653257963 0.87500000000000 15.999 > 33 35 O 0.18641653257963 0.88316503436107 0.12500000000000 15.999 > 35 36 O 0.18641653257963 0.88316503436107 0.62500000000000 15.999 > 35 37 O 0.11683496563893 0.30325149821856 0.12500000000000 15.999 > 37 38 O 0.11683496563893 0.30325149821856 0.62500000000000 15.999 > 37 39 O 0.69674850178144 0.81358346742037 0.12500000000000 15.999 > 39 40 O 0.69674850178144 0.81358346742037 0.62500000000000 15.999 > 39 41 O 0.88316503436107 0.69674850178144 0.37500000000000 15.999 > 41 42 O 0.88316503436107 0.69674850178144 0.87500000000000 15.999 > 41 43 O 0.81358346742037 0.11683496563893 0.37500000000000 15.999 > 43 44 O 0.81358346742037 0.11683496563893 0.87500000000000 15.999 > 43 45 O 0.56073257161629 0.14973377417785 0.27721515687472 15.999 > 45 46 O 0.56073257161629 0.14973377417785 0.77721515687472 15.999 > 45 47 O 0.14973377417785 0.58900120256157 0.02721515687472 15.999 > 47 48 O 0.14973377417785 0.58900120256157 0.52721515687472 15.999 > 47 49 O 0.41099879743843 0.56073257161629 0.02721515687472 15.999 > 49 50 O 0.41099879743843 0.56073257161629 0.52721515687472 15.999 > 49 51 O 0.58900120256157 0.43926742838371 0.27721515687472 15.999 > 51 52 O 0.58900120256157 0.43926742838371 0.77721515687472 15.999 > 51 53 O 0.85026622582215 0.41099879743843 0.27721515687472 15.999 > 53 54 O 0.85026622582215 0.41099879743843 0.77721515687472 15.999 > 53 55 O 0.43926742838371 0.85026622582215 0.02721515687472 15.999 > 55 56 O 0.43926742838371 0.85026622582215 0.52721515687472 15.999 > 55 57 O 0.71538798614452 0.80411363017457 0.44921289161566 15.999 > 57 58 O 0.71538798614452 0.80411363017457 0.94921289161566 15.999 > 57 59 O 0.80411363017457 0.08872564403006 0.19921289161566 15.999 > 59 60 O 0.80411363017457 0.08872564403006 0.69921289161566 15.999 > 59 61 O 0.91127435596994 0.71538798614452 0.19921289161566 15.999 > 61 62 O 0.91127435596994 0.71538798614452 0.69921289161566 15.999 > 61 63 O 0.08872564403006 0.28461201385548 0.44921289161566 15.999 > 63 64 O 0.08872564403006 0.28461201385548 0.94921289161566 15.999 > 63 65 O 0.19588636982543 0.91127435596994 0.44921289161566 15.999 > 65 66 O 0.19588636982543 0.91127435596994 0.94921289161566 15.999 > 65 67 O 0.28461201385548 0.19588636982543 0.19921289161566 15.999 > 67 68 O 0.28461201385548 0.19588636982543 0.69921289161566 15.999 > 67 69 O 0.28461201385548 0.19588636982543 0.05078710838434 15.999 > 69 70 O 0.28461201385548 0.19588636982543 0.55078710838434 15.999 > 69 71 O 0.19588636982543 0.91127435596994 0.30078710838434 15.999 > 71 72 O 0.19588636982543 0.91127435596994 0.80078710838434 15.999 > 71 73 O 0.08872564403006 0.28461201385548 0.30078710838434 15.999 > 73 74 O 0.08872564403006 0.28461201385548 0.80078710838434 15.999 > 73 75 O 0.91127435596994 0.71538798614452 0.05078710838434 15.999 > 75 76 O 0.91127435596994 0.71538798614452 0.55078710838434 15.999 > 75 77 O 0.80411363017457 0.08872564403006 0.05078710838434 15.999 > 77 78 O 0.80411363017457 0.08872564403006 0.55078710838434 15.999 > 77 79 O 0.71538798614452 0.80411363017457 0.30078710838434 15.999 > 79 80 O 0.71538798614452 0.80411363017457 0.80078710838434 15.999 > 79 81 F 0.50066599928466 0.11290843047351 0.12500000000000 18.998 > 81 82 F 0.50066599928466 0.11290843047351 0.62500000000000 18.998 > 81 83 F 0.11290843047351 0.61224243118885 0.37500000000000 18.998 > 83 84 F 0.11290843047351 0.61224243118885 0.87500000000000 18.998 > 83 85 F 0.38775756881115 0.50066599928466 0.37500000000000 18.998 > 85 86 F 0.38775756881115 0.50066599928466 0.87500000000000 18.998 > 85 87 F 0.61224243118885 0.49933400071534 0.12500000000000 18.998 > 87 88 F 0.61224243118885 0.49933400071534 0.62500000000000 18.998 > 87 89 F 0.88709156952649 0.38775756881115 0.12500000000000 18.998 > 89 90 F 0.88709156952649 0.38775756881115 0.62500000000000 18.998 > 89 91 F 0.49933400071534 0.88709156952649 0.37500000000000 18.998 > 91 92 F 0.49933400071534 0.88709156952649 0.87500000000000 18.998 > 91 93 Al 0.64782180720492 0.98510676368015 0.28761171551178 26.982 > 93 94 Al 0.64782180720492 0.98510676368015 0.78761171551178 26.982 > 93 95 Al 0.98510676368015 0.33728495647522 0.03761171551178 26.982 > 95 96 Al 0.98510676368015 0.33728495647522 0.53761171551178 26.982 > 95 97 Al 0.66271504352477 0.64782180720492 0.03761171551178 26.982 > 97 98 Al 0.66271504352477 0.64782180720492 0.53761171551178 26.982 > 97 99 Al 0.33728495647522 0.35217819279508 0.28761171551178 26.982 > 99 100 Al 0.33728495647522 0.35217819279508 0.78761171551178 26.982 > 99 101 Al 0.01489323631985 0.66271504352477 0.28761171551178 26.982 > 101 102 Al 0.01489323631985 0.66271504352477 0.78761171551178 26.982 > 101 103 Al 0.35217819279508 0.01489323631985 0.03761171551178 26.982 > 103 104 Al 0.35217819279508 0.01489323631985 0.53761171551178 26.982 > 103 105 Al 0.35217819279508 0.01489323631985 0.21238828448822 26.982 > 105 106 Al 0.35217819279508 0.01489323631985 0.71238828448822 26.982 > 105 107 Al 0.01489323631985 0.66271504352477 0.46238828448822 26.982 > 107 108 Al 0.01489323631985 0.66271504352477 0.96238828448822 26.982 > 107 109 Al 0.33728495647522 0.35217819279508 0.46238828448822 26.982 > 109 110 Al 0.33728495647522 0.35217819279508 0.96238828448822 26.982 > 109 111 Al 0.66271504352477 0.64782180720492 0.21238828448822 26.982 > 111 112 Al 0.66271504352477 0.64782180720492 0.71238828448822 26.982 > 111 113 Al 0.98510676368015 0.33728495647522 0.21238828448822 26.982 > 113 114 Al 0.98510676368015 0.33728495647522 0.71238828448822 26.982 > 113 115 Al 0.64782180720492 0.98510676368015 0.46238828448822 26.982 > 115 116 Al 0.64782180720492 0.98510676368015 0.96238828448822 26.982 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8446885 0.0000001 0.0000000 -0.0000001 2.8446885 0.0000000 0.0000000 0.0000000 2.8223795 -------------------------- Born effective charges -------------------------- 1 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 2 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 3 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 4 B 2.6958214 -0.0078937 -0.0000000 0.0078937 2.6958214 0.0000000 0.0000000 -0.0000000 0.8660778 5 B 0.9810166 -0.2506023 -0.0000000 -0.1301530 2.7303478 0.0000000 0.0000000 -0.0000000 2.7983536 6 B 2.1281431 0.7924468 -0.0000000 0.9128961 1.5832214 0.0000000 0.0000000 -0.0000000 2.7983536 7 B 2.4578869 -0.7225184 -0.0000000 -0.6020691 1.2534775 0.0000000 0.0000000 -0.0000000 2.7983536 8 B 2.4578869 -0.7225184 -0.0000000 -0.6020691 1.2534775 0.0000000 0.0000000 -0.0000000 2.7983536 9 B 2.1281431 0.7924468 -0.0000000 0.9128961 1.5832214 0.0000000 0.0000000 -0.0000000 2.7983536 10 B 0.9810166 -0.2506023 -0.0000000 -0.1301530 2.7303478 0.0000000 0.0000000 -0.0000000 2.7983536 11 O -2.2625638 -0.3197947 0.2409124 -0.3328952 -1.7948730 -0.0760689 0.1262761 -0.0611559 -1.0430529 12 O -1.6291726 -0.0327933 0.1863338 -0.0458938 -2.4282641 0.1706018 0.1161006 0.0787804 -1.0430529 13 O -2.1944187 0.3722388 -0.0545786 0.3591383 -1.8630181 0.2466707 -0.0101755 0.1399363 -1.0430529 14 O -2.1944187 0.3722388 0.0545786 0.3591383 -1.8630181 -0.2466707 0.0101755 -0.1399363 -1.0430529 15 O -2.2625638 -0.3197947 -0.2409124 -0.3328952 -1.7948730 0.0760689 -0.1262761 0.0611559 -1.0430529 16 O -1.6291726 -0.0327933 -0.1863338 -0.0458938 -2.4282641 -0.1706018 -0.1161006 -0.0787804 -1.0430529 17 O -1.1422362 0.3509734 -0.0000000 0.2515727 -2.3774421 0.0000000 0.0000000 -0.0000000 -1.6094511 18 O -1.8077305 -0.6357960 -0.0000000 -0.7351967 -1.7119478 0.0000000 0.0000000 -0.0000000 -1.6094511 19 O -2.3295507 0.4339237 -0.0000000 0.3345229 -1.1901276 0.0000000 0.0000000 -0.0000000 -1.6094511 20 O -1.1422362 0.3509734 -0.0000000 0.2515727 -2.3774421 0.0000000 0.0000000 -0.0000000 -1.6094511 21 O -2.3295507 0.4339237 -0.0000000 0.3345229 -1.1901276 0.0000000 0.0000000 -0.0000000 -1.6094511 22 O -1.8077305 -0.6357960 -0.0000000 -0.7351967 -1.7119478 0.0000000 0.0000000 -0.0000000 -1.6094511 23 O -1.6291726 -0.0327933 -0.1863338 -0.0458938 -2.4282641 -0.1706018 -0.1161006 -0.0787804 -1.0430529 24 O -2.2625638 -0.3197947 -0.2409124 -0.3328952 -1.7948730 0.0760689 -0.1262761 0.0611559 -1.0430529 25 O -2.1944187 0.3722388 0.0545786 0.3591383 -1.8630181 -0.2466707 0.0101755 -0.1399363 -1.0430529 26 O -2.1944187 0.3722388 -0.0545786 0.3591383 -1.8630181 0.2466707 -0.0101755 0.1399363 -1.0430529 27 O -2.2625638 -0.3197947 0.2409124 -0.3328952 -1.7948730 -0.0760689 0.1262761 -0.0611559 -1.0430529 28 O -1.6291726 -0.0327933 0.1863338 -0.0458938 -2.4282641 0.1706018 0.1161006 0.0787804 -1.0430529 29 O -1.5226120 0.3740035 0.5014942 0.4165702 -1.4205545 0.0060812 0.4022728 -0.0006047 -2.2475146 30 O -1.1037404 -0.1747345 0.2560136 -0.1321679 -1.8394261 -0.4312661 0.2006127 -0.3486808 -2.2475146 31 O -1.7883973 -0.2631190 0.2454806 -0.2205523 -1.1547692 0.4373473 0.2016601 0.3480761 -2.2475146 32 O -1.7883973 -0.2631190 -0.2454806 -0.2205523 -1.1547692 -0.4373473 -0.2016601 -0.3480761 -2.2475146 33 O -1.1037404 -0.1747345 -0.2560136 -0.1321679 -1.8394261 0.4312661 -0.2006127 0.3486808 -2.2475146 34 O -1.5226120 0.3740035 -0.5014942 0.4165702 -1.4205545 -0.0060812 -0.4022728 0.0006047 -2.2475146 35 O -1.5226120 0.3740035 0.5014942 0.4165702 -1.4205545 0.0060812 0.4022728 -0.0006047 -2.2475146 36 O -1.1037404 -0.1747345 0.2560136 -0.1321679 -1.8394261 -0.4312661 0.2006127 -0.3486808 -2.2475146 37 O -1.7883973 -0.2631190 0.2454806 -0.2205523 -1.1547692 0.4373473 0.2016601 0.3480761 -2.2475146 38 O -1.7883973 -0.2631190 -0.2454806 -0.2205523 -1.1547692 -0.4373473 -0.2016601 -0.3480761 -2.2475146 39 O -1.1037404 -0.1747345 -0.2560136 -0.1321679 -1.8394261 0.4312661 -0.2006127 0.3486808 -2.2475146 40 O -1.5226120 0.3740035 -0.5014942 0.4165702 -1.4205545 -0.0060812 -0.4022728 0.0006047 -2.2475146 41 F -1.0360229 -0.0652825 -0.0000000 -0.0358444 -0.9128501 0.0000000 0.0000000 -0.0000000 -1.3159744 42 F -0.9874326 0.0638981 -0.0000000 0.0933362 -0.9614404 0.0000000 0.0000000 -0.0000000 -1.3159744 43 F -0.8998540 -0.0427727 -0.0000000 -0.0133346 -1.0490189 0.0000000 0.0000000 -0.0000000 -1.3159744 44 F -0.8998540 -0.0427727 -0.0000000 -0.0133346 -1.0490189 0.0000000 0.0000000 -0.0000000 -1.3159744 45 F -0.9874326 0.0638981 -0.0000000 0.0933362 -0.9614404 0.0000000 0.0000000 -0.0000000 -1.3159744 46 F -1.0360229 -0.0652825 -0.0000000 -0.0358444 -0.9128501 0.0000000 0.0000000 -0.0000000 -1.3159744 47 Al 3.0247380 -0.0717318 0.2465174 -0.1317037 3.0572443 0.2563877 0.1280228 -0.1511248 3.0654108 48 Al 2.9610276 0.0949205 0.3452970 0.0349485 3.1209548 -0.0852965 -0.0668665 -0.1864334 3.0654108 49 Al 3.1372079 0.0667692 -0.0987796 0.0067973 2.9447744 0.3416842 0.1948893 0.0353086 3.0654108 50 Al 3.1372079 0.0667692 0.0987796 0.0067973 2.9447744 -0.3416842 -0.1948893 -0.0353086 3.0654108 51 Al 2.9610276 0.0949205 -0.3452970 0.0349485 3.1209548 0.0852965 0.0668665 0.1864334 3.0654108 52 Al 3.0247380 -0.0717318 -0.2465174 -0.1317037 3.0572443 -0.2563877 -0.1280228 0.1511248 3.0654108 53 Al 3.0247380 -0.0717318 0.2465174 -0.1317037 3.0572443 0.2563877 0.1280228 -0.1511248 3.0654108 54 Al 2.9610276 0.0949205 0.3452970 0.0349485 3.1209548 -0.0852965 -0.0668665 -0.1864334 3.0654108 55 Al 3.1372079 0.0667692 -0.0987796 0.0067973 2.9447744 0.3416842 0.1948893 0.0353086 3.0654108 56 Al 3.1372079 0.0667692 0.0987796 0.0067973 2.9447744 -0.3416842 -0.1948893 -0.0353086 3.0654108 57 Al 2.9610276 0.0949205 -0.3452970 0.0349485 3.1209548 0.0852965 0.0668665 0.1864334 3.0654108 58 Al 3.0247380 -0.0717318 -0.2465174 -0.1317037 3.0572443 -0.2563877 -0.1280228 0.1511248 3.0654108 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) --------------------------- 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 ... [ 7 7 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: 0.52, Number of G-points: 315, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 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 4.599 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.492 ( 0.000 0.000 0.000) 0.000 5.492 ( 0.000 0.000 0.000) 0.000 5.978 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 6.075 ( 0.000 0.000 0.000) 0.000 6.075 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.624 ( 0.000 0.000 0.000) 0.000 6.624 ( 0.000 0.000 0.000) 0.000 6.678 ( 0.000 0.000 0.000) 0.000 7.623 ( 0.000 0.000 0.000) 0.000 7.716 ( 0.000 0.000 0.000) 0.000 7.795 ( 0.000 0.000 0.000) 0.000 7.795 ( 0.000 0.000 0.000) 0.000 7.937 ( 0.000 0.000 0.000) 0.000 8.129 ( 0.000 0.000 0.000) 0.000 8.129 ( 0.000 0.000 0.000) 0.000 8.321 ( 0.000 0.000 0.000) 0.000 8.357 ( 0.000 0.000 0.000) 0.000 8.357 ( 0.000 0.000 0.000) 0.000 8.610 ( 0.000 0.000 0.000) 0.000 8.777 ( 0.000 0.000 0.000) 0.000 8.883 ( 0.000 0.000 0.000) 0.000 8.883 ( 0.000 0.000 0.000) 0.000 8.943 ( 0.000 0.000 0.000) 0.000 9.056 ( 0.000 0.000 0.000) 0.000 9.323 ( 0.000 0.000 0.000) 0.000 9.323 ( 0.000 0.000 0.000) 0.000 9.388 ( 0.000 0.000 0.000) 0.000 9.748 ( 0.000 0.000 0.000) 0.000 9.893 ( 0.000 0.000 0.000) 0.000 9.893 ( 0.000 0.000 0.000) 0.000 9.958 ( 0.000 0.000 0.000) 0.000 10.119 ( 0.000 0.000 0.000) 0.000 10.119 ( 0.000 0.000 0.000) 0.000 10.251 ( 0.000 0.000 0.000) 0.000 10.251 ( 0.000 0.000 0.000) 0.000 10.273 ( 0.000 0.000 0.000) 0.000 10.671 ( 0.000 0.000 0.000) 0.000 10.755 ( 0.000 0.000 0.000) 0.000 10.755 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 10.937 ( 0.000 0.000 0.000) 0.000 11.004 ( 0.000 0.000 0.000) 0.000 11.004 ( 0.000 0.000 0.000) 0.000 11.202 ( 0.000 0.000 0.000) 0.000 11.202 ( 0.000 0.000 0.000) 0.000 11.622 ( 0.000 0.000 0.000) 0.000 11.622 ( 0.000 0.000 0.000) 0.000 11.634 ( 0.000 0.000 0.000) 0.000 11.650 ( 0.000 0.000 0.000) 0.000 11.650 ( 0.000 0.000 0.000) 0.000 11.761 ( 0.000 0.000 0.000) 0.000 11.761 ( 0.000 0.000 0.000) 0.000 11.901 ( 0.000 0.000 0.000) 0.000 12.090 ( 0.000 0.000 0.000) 0.000 12.090 ( 0.000 0.000 0.000) 0.000 12.130 ( 0.000 0.000 0.000) 0.000 12.266 ( 0.000 0.000 0.000) 0.000 12.266 ( 0.000 0.000 0.000) 0.000 12.425 ( 0.000 0.000 0.000) 0.000 12.425 ( 0.000 0.000 0.000) 0.000 12.540 ( 0.000 0.000 0.000) 0.000 13.354 ( 0.000 0.000 0.000) 0.000 13.354 ( 0.000 0.000 0.000) 0.000 13.388 ( 0.000 0.000 0.000) 0.000 13.394 ( 0.000 0.000 0.000) 0.000 13.581 ( 0.000 0.000 0.000) 0.000 13.822 ( 0.000 0.000 0.000) 0.000 13.822 ( 0.000 0.000 0.000) 0.000 14.016 ( 0.000 0.000 0.000) 0.000 14.016 ( 0.000 0.000 0.000) 0.000 14.364 ( 0.000 0.000 0.000) 0.000 14.430 ( 0.000 0.000 0.000) 0.000 14.543 ( 0.000 0.000 0.000) 0.000 14.603 ( 0.000 0.000 0.000) 0.000 14.603 ( 0.000 0.000 0.000) 0.000 14.923 ( 0.000 0.000 0.000) 0.000 14.923 ( 0.000 0.000 0.000) 0.000 14.967 ( 0.000 0.000 0.000) 0.000 15.062 ( 0.000 0.000 0.000) 0.000 15.092 ( 0.000 0.000 0.000) 0.000 15.092 ( 0.000 0.000 0.000) 0.000 15.163 ( 0.000 0.000 0.000) 0.000 15.163 ( 0.000 0.000 0.000) 0.000 15.233 ( 0.000 0.000 0.000) 0.000 15.233 ( 0.000 0.000 0.000) 0.000 15.676 ( 0.000 0.000 0.000) 0.000 15.676 ( 0.000 0.000 0.000) 0.000 15.894 ( 0.000 0.000 0.000) 0.000 16.181 ( 0.000 0.000 0.000) 0.000 16.928 ( 0.000 0.000 0.000) 0.000 17.041 ( 0.000 0.000 0.000) 0.000 17.079 ( 0.000 0.000 0.000) 0.000 17.079 ( 0.000 0.000 0.000) 0.000 17.565 ( 0.000 0.000 0.000) 0.000 17.565 ( 0.000 0.000 0.000) 0.000 17.617 ( 0.000 0.000 0.000) 0.000 17.617 ( 0.000 0.000 0.000) 0.000 17.783 ( 0.000 0.000 0.000) 0.000 17.783 ( 0.000 0.000 0.000) 0.000 17.908 ( 0.000 0.000 0.000) 0.000 17.908 ( 0.000 0.000 0.000) 0.000 18.220 ( 0.000 0.000 0.000) 0.000 18.997 ( 0.000 0.000 0.000) 0.000 18.997 ( 0.000 0.000 0.000) 0.000 19.495 ( 0.000 0.000 0.000) 0.000 19.495 ( 0.000 0.000 0.000) 0.000 19.639 ( 0.000 0.000 0.000) 0.000 19.837 ( 0.000 0.000 0.000) 0.000 19.837 ( 0.000 0.000 0.000) 0.000 19.845 ( 0.000 0.000 0.000) 0.000 20.160 ( 0.000 0.000 0.000) 0.000 20.216 ( 0.000 0.000 0.000) 0.000 20.216 ( 0.000 0.000 0.000) 0.000 20.242 ( 0.000 0.000 0.000) 0.000 20.291 ( 0.000 0.000 0.000) 0.000 20.463 ( 0.000 0.000 0.000) 0.000 20.980 ( 0.000 0.000 0.000) 0.000 20.980 ( 0.000 0.000 0.000) 0.000 21.069 ( 0.000 0.000 0.000) 0.000 21.069 ( 0.000 0.000 0.000) 0.000 21.088 ( 0.000 0.000 0.000) 0.000 21.403 ( 0.000 0.000 0.000) 0.000 21.403 ( 0.000 0.000 0.000) 0.000 21.541 ( 0.000 0.000 0.000) 0.000 21.541 ( 0.000 0.000 0.000) 0.000 21.648 ( 0.000 0.000 0.000) 0.000 22.027 ( 0.000 0.000 0.000) 0.000 22.027 ( 0.000 0.000 0.000) 0.000 22.279 ( 0.000 0.000 0.000) 0.000 22.279 ( 0.000 0.000 0.000) 0.000 22.523 ( 0.000 0.000 0.000) 0.000 23.648 ( 0.000 0.000 0.000) 0.000 28.272 ( 0.000 0.000 0.000) 0.000 28.311 ( 0.000 0.000 0.000) 0.000 28.311 ( 0.000 0.000 0.000) 0.000 28.522 ( 0.000 0.000 0.000) 0.000 28.522 ( 0.000 0.000 0.000) 0.000 28.846 ( 0.000 0.000 0.000) 0.000 29.581 ( 0.000 0.000 0.000) 0.000 29.932 ( 0.000 0.000 0.000) 0.000 31.133 ( 0.000 0.000 0.000) 0.000 31.214 ( 0.000 0.000 0.000) 0.000 36.575 ( 0.000 0.000 0.000) 0.000 36.790 ( 0.000 0.000 0.000) 0.000 36.790 ( 0.000 0.000 0.000) 0.000 37.249 ( 0.000 0.000 0.000) 0.000 38.063 ( 0.000 0.000 0.000) 0.000 38.063 ( 0.000 0.000 0.000) 0.000 38.251 ( 0.000 0.000 0.000) 0.000 38.730 ( 0.000 0.000 0.000) 0.000 38.730 ( 0.000 0.000 0.000) 0.000 38.960 ( 0.000 0.000 0.000) 0.000 38.960 ( 0.000 0.000 0.000) 0.000 39.686 ( 0.000 0.000 0.000) 0.000 39.686 ( 0.000 0.000 0.000) 0.000 39.996 ( 0.000 0.000 0.000) 0.000 40.145 ( 0.000 0.000 0.000) 0.000 40.145 ( 0.000 0.000 0.000) 0.000 41.770 ( 0.000 0.000 0.000) 0.000 41.770 ( 0.000 0.000 0.000) 0.000 42.897 ( 0.000 0.000 0.000) 0.000 42.897 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 40.980 23.652 0.000) 47.316 1.097 ( 48.577 27.389 0.000) 55.766 1.825 ( 79.917 46.620 0.000) 92.521 4.573 ( -5.245 -3.086 0.000) 6.085 4.684 ( 4.783 2.982 0.000) 5.636 5.077 ( -3.736 -1.170 0.000) 3.914 5.250 ( -13.523 -9.537 0.000) 16.548 5.563 ( 5.614 3.951 0.000) 6.864 5.651 ( -10.212 -9.919 0.000) 14.236 5.744 ( -7.648 -0.494 0.000) 7.664 5.908 ( -6.167 -3.600 0.000) 7.141 6.242 ( -0.439 2.456 0.000) 2.495 6.408 ( 16.849 6.298 0.000) 17.988 6.488 ( -3.926 -5.336 0.000) 6.625 6.576 ( -4.937 7.154 0.000) 8.692 6.658 ( 5.313 -5.886 0.000) 7.929 6.755 ( 16.213 9.982 0.000) 19.040 6.825 ( 9.098 8.049 0.000) 12.148 6.884 ( 15.128 8.042 0.000) 17.133 7.596 ( -1.781 -1.061 0.000) 2.073 7.705 ( 1.477 0.645 0.000) 1.611 7.894 ( 7.732 4.637 0.000) 9.016 7.952 ( 9.749 6.394 0.000) 11.659 7.986 ( 4.813 2.214 0.000) 5.298 8.049 ( -9.308 -4.034 0.000) 10.145 8.119 ( -3.734 -4.059 0.000) 5.515 8.247 ( -6.775 -4.067 0.000) 7.902 8.350 ( -2.371 1.355 0.000) 2.731 8.379 ( 2.237 -0.659 0.000) 2.332 8.658 ( -10.050 -6.179 0.000) 11.798 8.770 ( 9.608 3.866 0.000) 10.357 8.819 ( -5.046 -2.228 0.000) 5.516 8.832 ( 5.485 4.595 0.000) 7.156 8.957 ( -8.193 -4.773 0.000) 9.482 9.095 ( 4.100 2.293 0.000) 4.698 9.271 ( -9.811 -5.569 0.000) 11.281 9.274 ( -2.531 -2.981 0.000) 3.911 9.323 ( -0.259 1.236 0.000) 1.263 9.832 ( 6.199 3.639 0.000) 7.189 9.874 ( -0.730 -3.187 0.000) 3.269 9.948 ( -1.991 1.581 0.000) 2.542 10.016 ( -5.653 -3.634 0.000) 6.721 10.043 ( -3.817 -1.049 0.000) 3.959 10.106 ( -1.301 -0.469 0.000) 1.383 10.297 ( 4.771 -2.813 0.000) 5.539 10.323 ( 1.698 4.924 0.000) 5.208 10.430 ( 9.002 5.338 0.000) 10.465 10.480 ( -6.841 -3.807 0.000) 7.829 10.696 ( -4.979 -3.425 0.000) 6.043 10.747 ( -9.324 -0.520 0.000) 9.338 10.762 ( 1.054 0.944 0.000) 1.415 10.840 ( 1.915 -10.364 0.000) 10.539 10.936 ( -3.699 9.728 0.000) 10.408 11.074 ( 8.363 -5.120 0.000) 9.806 11.119 ( 0.916 0.266 0.000) 0.954 11.154 ( -0.132 5.301 0.000) 5.303 11.249 ( 6.163 3.595 0.000) 7.135 11.426 ( -18.744 -10.823 0.000) 21.644 11.487 ( -10.957 -8.141 0.000) 13.650 11.585 ( -5.602 -3.302 0.000) 6.502 11.625 ( -3.598 2.964 0.000) 4.661 11.715 ( 0.810 -3.095 0.000) 3.199 11.800 ( 3.004 2.225 0.000) 3.739 11.823 ( -0.571 -3.730 0.000) 3.773 11.834 ( 6.637 3.337 0.000) 7.429 11.900 ( -4.110 2.768 0.000) 4.955 12.005 ( 2.943 1.673 0.000) 3.385 12.059 ( -0.703 -0.458 0.000) 0.839 12.348 ( 0.146 -2.602 0.000) 2.606 12.368 ( -5.128 -3.426 0.000) 6.168 12.604 ( 17.137 11.237 0.000) 20.493 12.630 ( 5.817 3.608 0.000) 6.845 12.790 ( 14.411 8.536 0.000) 16.750 13.182 ( -11.079 -5.470 0.000) 12.355 13.265 ( -5.473 -6.363 0.000) 8.393 13.373 ( -4.512 -0.305 0.000) 4.522 13.437 ( 5.845 3.003 0.000) 6.571 13.539 ( -4.833 -2.762 0.000) 5.566 13.778 ( -2.716 -0.888 0.000) 2.858 13.856 ( 2.752 1.061 0.000) 2.950 13.862 ( -15.027 -6.300 0.000) 16.294 13.997 ( -3.613 -3.425 0.000) 4.979 14.288 ( -8.271 -6.146 0.000) 10.304 14.406 ( -10.313 -6.184 0.000) 12.025 14.478 ( 3.335 1.997 0.000) 3.887 14.481 ( -8.689 -3.494 0.000) 9.365 14.656 ( 7.923 -4.175 0.000) 8.956 14.853 ( -1.460 3.865 0.000) 4.131 14.917 ( -12.692 -3.678 0.000) 13.214 14.949 ( -5.381 10.390 0.000) 11.701 14.978 ( -4.812 -6.788 0.000) 8.321 15.215 ( 12.495 5.782 0.000) 13.768 15.246 ( 13.652 -9.364 0.000) 16.555 15.361 ( 5.977 7.047 0.000) 9.241 15.398 ( 11.686 3.636 0.000) 12.239 15.455 ( 13.195 16.393 0.000) 21.044 15.682 ( 0.551 0.234 0.000) 0.598 15.781 ( 7.927 4.663 0.000) 9.197 15.954 ( 4.912 2.279 0.000) 5.415 16.072 ( -9.097 -5.207 0.000) 10.482 16.895 ( -2.908 -1.672 0.000) 3.355 16.912 ( -5.774 -3.192 0.000) 6.597 17.101 ( 2.183 0.772 0.000) 2.316 17.227 ( 7.021 4.285 0.000) 8.225 17.509 ( -3.911 -2.244 0.000) 4.509 17.572 ( 0.610 0.360 0.000) 0.708 17.588 ( 1.941 1.103 0.000) 2.233 17.630 ( 0.599 0.605 0.000) 0.852 17.701 ( -4.169 -2.517 0.000) 4.870 17.775 ( -0.722 -0.421 0.000) 0.836 17.867 ( -3.281 -1.852 0.000) 3.768 17.907 ( -0.070 -0.078 0.000) 0.105 18.235 ( 1.171 0.680 0.000) 1.354 18.238 ( 4.218 2.256 0.000) 4.783 19.018 ( 1.683 1.297 0.000) 2.124 19.038 ( 3.875 1.978 0.000) 4.351 19.484 ( -1.119 -0.547 0.000) 1.246 19.590 ( -2.724 -1.561 0.000) 3.140 19.830 ( -0.538 -0.294 0.000) 0.613 19.839 ( -0.278 -0.744 0.000) 0.794 19.902 ( -5.061 -2.445 0.000) 5.621 19.954 ( 7.235 3.988 0.000) 8.261 20.117 ( -3.409 -4.325 0.000) 5.507 20.154 ( -5.655 3.118 0.000) 6.458 20.191 ( 1.038 -3.345 0.000) 3.502 20.257 ( 0.496 0.226 0.000) 0.545 20.258 ( -2.197 -1.271 0.000) 2.538 20.540 ( 5.385 3.269 0.000) 6.299 20.914 ( -5.430 -3.271 0.000) 6.339 21.085 ( 1.307 0.662 0.000) 1.465 21.111 ( 3.213 1.913 0.000) 3.740 21.135 ( 3.275 1.615 0.000) 3.652 21.217 ( -12.797 -6.730 0.000) 14.459 21.393 ( -0.739 0.000 0.000) 0.739 21.491 ( -4.169 -2.354 0.000) 4.788 21.536 ( -0.375 -0.258 0.000) 0.455 21.627 ( -1.237 -1.906 0.000) 2.272 21.943 ( 2.032 3.187 0.000) 3.780 22.057 ( 1.685 1.788 0.000) 2.457 22.091 ( 6.585 1.332 0.000) 6.719 22.259 ( -1.590 -0.522 0.000) 1.673 22.579 ( 5.247 2.949 0.000) 6.019 22.823 ( -2.551 -1.813 0.000) 3.130 23.573 ( -6.467 -3.499 0.000) 7.353 28.273 ( 0.038 0.022 0.000) 0.044 28.316 ( 0.480 0.248 0.000) 0.540 28.353 ( 0.068 0.020 0.000) 0.071 28.523 ( -0.579 1.157 0.000) 1.294 28.534 ( 1.663 -0.504 0.000) 1.738 28.839 ( -0.608 -0.335 0.000) 0.694 29.645 ( 5.575 3.218 0.000) 6.437 30.004 ( 6.290 3.631 0.000) 7.262 31.052 ( -6.984 -4.032 0.000) 8.065 31.165 ( -4.361 -2.517 0.000) 5.035 36.549 ( -1.913 -1.101 0.000) 2.208 36.816 ( 2.267 1.240 0.000) 2.584 36.828 ( 2.955 1.771 0.000) 3.445 37.241 ( -0.699 -0.404 0.000) 0.807 38.054 ( -0.844 -0.444 0.000) 0.954 38.109 ( 3.632 2.055 0.000) 4.173 38.134 ( -8.233 -4.995 0.000) 9.630 38.749 ( 0.889 2.084 0.000) 2.266 38.860 ( 10.176 3.965 0.000) 10.921 38.974 ( 1.108 1.245 0.000) 1.666 39.472 ( -12.510 -7.271 0.000) 14.470 39.713 ( -0.418 -0.181 0.000) 0.456 39.715 ( 2.502 1.516 0.000) 2.925 40.181 ( 3.067 1.698 0.000) 3.506 40.210 ( 12.791 7.360 0.000) 14.758 41.700 ( -6.051 -3.487 0.000) 6.984 41.760 ( -0.839 -0.489 0.000) 0.971 42.631 ( -5.716 -3.474 0.000) 6.689 42.895 ( -0.192 0.019 0.000) 0.193 42.929 ( 1.822 1.085 0.000) 2.121 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 39.304 22.588 0.000) 45.332 2.116 ( 43.654 22.847 0.000) 49.271 3.497 ( 66.452 42.286 0.000) 78.765 4.229 ( -25.243 -13.963 0.000) 28.847 4.688 ( -4.472 -2.144 0.000) 4.960 4.704 ( -21.608 -13.069 0.000) 25.253 5.201 ( 4.582 -1.103 0.000) 4.713 5.611 ( 11.504 -5.657 0.000) 12.820 5.662 ( -0.969 -1.208 0.000) 1.548 5.832 ( 2.824 3.830 0.000) 4.759 5.861 ( 8.944 17.301 0.000) 19.476 6.205 ( -3.245 2.916 0.000) 4.363 6.385 ( -4.251 -1.968 0.000) 4.685 6.529 ( -8.617 5.382 0.000) 10.160 6.670 ( 5.979 -11.451 0.000) 12.918 6.715 ( 15.929 2.715 0.000) 16.158 6.971 ( -0.906 5.824 0.000) 5.895 7.159 ( 17.792 9.322 0.000) 20.086 7.239 ( 14.917 7.711 0.000) 16.792 7.568 ( -1.027 -1.179 0.000) 1.564 7.749 ( 1.422 -0.729 0.000) 1.598 7.852 ( -7.522 -2.912 0.000) 8.066 7.900 ( -13.660 -4.771 0.000) 14.469 8.020 ( -3.548 -4.198 0.000) 5.497 8.084 ( -0.227 5.543 0.000) 5.547 8.148 ( 4.831 1.945 0.000) 5.208 8.230 ( 14.460 2.369 0.000) 14.653 8.309 ( -2.768 -2.611 0.000) 3.805 8.405 ( -1.782 3.642 0.000) 4.054 8.519 ( -1.348 -0.450 0.000) 1.421 8.741 ( -1.495 1.472 0.000) 2.098 8.751 ( -6.553 -6.258 0.000) 9.061 8.895 ( 8.737 -3.041 0.000) 9.251 9.009 ( -8.428 -0.235 0.000) 8.431 9.056 ( 2.500 4.859 0.000) 5.465 9.076 ( -5.279 -1.425 0.000) 5.469 9.222 ( 1.993 -6.416 0.000) 6.719 9.364 ( 0.438 6.650 0.000) 6.664 9.780 ( -4.097 -6.011 0.000) 7.275 9.859 ( -6.829 -3.794 0.000) 7.813 9.956 ( 1.707 -2.052 0.000) 2.670 9.966 ( 0.455 5.934 0.000) 5.952 10.008 ( 0.332 -1.589 0.000) 1.624 10.095 ( 0.967 2.290 0.000) 2.485 10.285 ( -5.576 2.769 0.000) 6.225 10.317 ( 3.789 -9.474 0.000) 10.204 10.480 ( 0.188 4.416 0.000) 4.420 10.508 ( -9.446 -2.109 0.000) 9.679 10.582 ( 3.833 -4.598 0.000) 5.986 10.608 ( -7.195 0.960 0.000) 7.259 10.750 ( -1.985 -6.324 0.000) 6.628 10.792 ( -7.030 0.518 0.000) 7.049 10.949 ( -10.783 -10.757 0.000) 15.231 10.958 ( -1.659 0.251 0.000) 1.677 10.978 ( -1.102 -3.243 0.000) 3.425 11.163 ( -0.601 1.793 0.000) 1.891 11.246 ( -8.564 -5.141 0.000) 9.988 11.317 ( 7.803 5.294 0.000) 9.429 11.433 ( 9.056 5.351 0.000) 10.519 11.450 ( -10.497 3.544 0.000) 11.079 11.536 ( -2.848 -8.714 0.000) 9.168 11.748 ( 5.682 5.775 0.000) 8.102 11.823 ( -5.617 1.061 0.000) 5.716 11.887 ( 6.729 -0.702 0.000) 6.766 11.943 ( 2.785 -3.954 0.000) 4.836 12.014 ( 7.733 4.380 0.000) 8.888 12.018 ( 4.430 10.172 0.000) 11.095 12.182 ( -4.967 -5.113 0.000) 7.129 12.209 ( 2.502 1.752 0.000) 3.055 12.312 ( 2.562 -6.184 0.000) 6.694 12.691 ( -3.781 0.013 0.000) 3.781 12.886 ( 0.672 7.369 0.000) 7.400 13.002 ( 7.441 0.147 0.000) 7.443 13.013 ( -0.158 -5.167 0.000) 5.169 13.147 ( -2.328 1.739 0.000) 2.906 13.284 ( -5.859 -1.409 0.000) 6.026 13.395 ( -5.031 -1.793 0.000) 5.341 13.522 ( -16.126 -1.043 0.000) 16.159 13.654 ( 11.532 4.601 0.000) 12.416 13.758 ( -0.376 2.485 0.000) 2.513 13.856 ( -4.476 -11.737 0.000) 12.561 13.889 ( 0.341 -2.657 0.000) 2.679 14.026 ( -10.737 -10.078 0.000) 14.726 14.206 ( -4.014 -2.568 0.000) 4.765 14.326 ( -7.123 -2.442 0.000) 7.530 14.518 ( 0.415 -3.861 0.000) 3.884 14.676 ( -14.556 5.683 0.000) 15.626 14.761 ( 6.302 0.182 0.000) 6.305 14.826 ( -3.464 -10.918 0.000) 11.454 14.849 ( -6.351 9.114 0.000) 11.109 15.053 ( 5.477 6.168 0.000) 8.248 15.375 ( 12.397 -7.493 0.000) 14.485 15.497 ( 0.917 3.636 0.000) 3.750 15.503 ( 7.991 9.649 0.000) 12.528 15.618 ( 9.727 0.582 0.000) 9.745 15.707 ( 2.346 1.141 0.000) 2.609 15.796 ( 12.458 6.429 0.000) 14.019 15.861 ( -6.752 -1.591 0.000) 6.937 15.959 ( 6.778 3.859 0.000) 7.800 16.099 ( 9.308 7.133 0.000) 11.727 16.810 ( -4.357 -2.414 0.000) 4.981 16.811 ( -3.230 -1.810 0.000) 3.702 17.159 ( 3.610 -0.028 0.000) 3.610 17.254 ( -10.040 -6.093 0.000) 11.744 17.443 ( 2.822 4.244 0.000) 5.096 17.592 ( 1.190 0.721 0.000) 1.391 17.611 ( -0.573 -1.254 0.000) 1.379 17.641 ( 2.618 1.326 0.000) 2.935 17.714 ( 2.983 2.464 0.000) 3.869 17.750 ( -1.519 -1.262 0.000) 1.974 17.788 ( -3.464 -1.377 0.000) 3.728 17.905 ( 0.005 -0.195 0.000) 0.195 18.265 ( 1.392 0.850 0.000) 1.631 18.301 ( 1.581 -0.020 0.000) 1.581 19.074 ( 3.068 1.713 0.000) 3.514 19.162 ( 6.949 4.402 0.000) 8.226 19.444 ( -2.696 -0.950 0.000) 2.858 19.543 ( -1.655 -0.801 0.000) 1.839 19.733 ( -7.975 -6.936 0.000) 10.569 19.823 ( 0.250 -0.018 0.000) 0.250 19.840 ( -0.640 1.273 0.000) 1.425 19.936 ( -4.643 -4.937 0.000) 6.777 20.053 ( -5.681 0.172 0.000) 5.683 20.175 ( 0.808 -3.116 0.000) 3.219 20.189 ( 2.346 5.753 0.000) 6.213 20.222 ( -0.829 -0.493 0.000) 0.964 20.313 ( 7.620 1.700 0.000) 7.807 20.656 ( 3.707 3.015 0.000) 4.778 20.751 ( -8.443 -4.995 0.000) 9.810 20.920 ( -12.264 -6.713 0.000) 13.980 21.112 ( 0.802 0.609 0.000) 1.007 21.178 ( 2.169 0.538 0.000) 2.235 21.229 ( 3.571 2.339 0.000) 4.269 21.387 ( -4.327 -1.918 0.000) 4.733 21.398 ( 0.641 2.060 0.000) 2.158 21.525 ( -0.491 -0.494 0.000) 0.696 21.583 ( -0.645 -3.748 0.000) 3.803 21.982 ( -1.326 4.989 0.000) 5.162 22.081 ( 0.628 -2.018 0.000) 2.113 22.180 ( 2.548 -2.026 0.000) 3.255 22.271 ( 2.621 4.956 0.000) 5.606 22.712 ( 0.521 -2.699 0.000) 2.749 22.766 ( 4.385 2.076 0.000) 4.852 23.394 ( -9.497 -3.972 0.000) 10.294 28.271 ( -0.229 -0.142 0.000) 0.269 28.332 ( 0.966 0.370 0.000) 1.035 28.355 ( 0.079 0.079 0.000) 0.112 28.526 ( -0.510 1.451 0.000) 1.538 28.565 ( 2.277 -0.344 0.000) 2.303 28.821 ( -1.017 -0.528 0.000) 1.146 29.815 ( 9.282 5.359 0.000) 10.719 30.191 ( 9.891 5.697 0.000) 11.414 30.845 ( -10.945 -6.319 0.000) 12.638 31.028 ( -7.728 -4.453 0.000) 8.919 36.507 ( -1.717 -0.971 0.000) 1.973 36.880 ( 3.340 1.614 0.000) 3.710 36.902 ( 3.193 2.122 0.000) 3.834 37.222 ( -0.872 -0.502 0.000) 1.006 37.951 ( -7.069 -4.604 0.000) 8.436 38.030 ( -1.291 -0.506 0.000) 1.387 38.187 ( 2.622 1.298 0.000) 2.926 38.790 ( 0.985 2.568 0.000) 2.751 38.984 ( 2.468 -0.873 0.000) 2.618 39.114 ( 10.338 6.853 0.000) 12.403 39.240 ( -7.349 -4.446 0.000) 8.589 39.686 ( -2.463 -1.158 0.000) 2.722 39.789 ( 3.569 2.415 0.000) 4.310 40.263 ( 4.018 2.040 0.000) 4.506 40.469 ( 9.960 5.558 0.000) 11.406 41.525 ( -8.873 -5.066 0.000) 10.217 41.737 ( -1.076 -0.646 0.000) 1.255 42.497 ( -5.425 -3.551 0.000) 6.484 42.891 ( -0.116 -0.231 0.000) 0.259 42.956 ( 0.282 0.696 0.000) 0.751 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( 32.411 18.393 0.000) 37.267 2.917 ( 26.941 12.458 0.000) 29.682 3.591 ( -29.061 -16.097 0.000) 33.221 4.142 ( -19.739 -1.581 0.000) 19.803 4.587 ( -3.044 -1.794 0.000) 3.534 4.817 ( 36.773 13.439 0.000) 39.152 5.288 ( 5.050 4.299 0.000) 6.632 5.593 ( -0.219 -5.976 0.000) 5.980 5.775 ( 9.503 -2.937 0.000) 9.947 5.950 ( 2.448 3.778 0.000) 4.502 6.015 ( -4.424 5.016 0.000) 6.689 6.304 ( -7.677 2.016 0.000) 7.937 6.376 ( 9.913 11.140 0.000) 14.912 6.406 ( -6.098 -0.739 0.000) 6.143 6.621 ( 0.823 -9.278 0.000) 9.314 6.927 ( -4.709 1.593 0.000) 4.971 7.029 ( 16.982 5.681 0.000) 17.907 7.343 ( -4.828 -7.701 0.000) 9.089 7.464 ( 6.456 0.115 0.000) 6.457 7.501 ( -4.867 1.063 0.000) 4.982 7.617 ( -3.868 -9.743 0.000) 10.483 7.766 ( -1.141 10.608 0.000) 10.669 7.797 ( 0.548 0.498 0.000) 0.740 7.940 ( -1.579 -2.388 0.000) 2.863 8.013 ( -6.865 -2.138 0.000) 7.190 8.200 ( -3.780 -3.490 0.000) 5.145 8.245 ( 2.657 1.559 0.000) 3.080 8.405 ( -1.390 3.029 0.000) 3.333 8.460 ( 6.681 2.557 0.000) 7.154 8.569 ( 3.906 2.235 0.000) 4.500 8.679 ( 1.710 -2.983 0.000) 3.439 8.803 ( 4.969 -0.468 0.000) 4.991 8.830 ( -6.462 -0.169 0.000) 6.465 8.952 ( -7.605 1.089 0.000) 7.682 9.040 ( 10.975 -4.463 0.000) 11.848 9.138 ( -4.519 7.056 0.000) 8.379 9.245 ( 5.254 -2.079 0.000) 5.651 9.432 ( -1.524 6.893 0.000) 7.060 9.670 ( -2.598 -3.013 0.000) 3.978 9.737 ( 1.322 -3.925 0.000) 4.141 9.892 ( -5.370 -4.851 0.000) 7.237 9.995 ( 0.450 -1.430 0.000) 1.499 10.023 ( -9.434 -3.373 0.000) 10.019 10.087 ( 5.890 5.309 0.000) 7.930 10.216 ( -6.145 0.861 0.000) 6.205 10.305 ( 6.062 -6.210 0.000) 8.679 10.391 ( 5.288 -4.746 0.000) 7.106 10.434 ( -8.621 2.235 0.000) 8.906 10.545 ( -4.884 1.280 0.000) 5.049 10.545 ( -7.186 2.477 0.000) 7.601 10.636 ( 2.259 -1.637 0.000) 2.790 10.691 ( -0.791 -0.738 0.000) 1.082 10.886 ( -0.994 -3.169 0.000) 3.321 10.887 ( -0.110 -3.387 0.000) 3.389 10.981 ( -0.514 0.199 0.000) 0.551 11.111 ( -3.879 -1.504 0.000) 4.160 11.208 ( 2.279 2.322 0.000) 3.253 11.360 ( -4.407 4.402 0.000) 6.229 11.428 ( -0.950 -5.563 0.000) 5.643 11.440 ( 1.622 3.857 0.000) 4.184 11.621 ( 6.251 2.043 0.000) 6.576 11.755 ( -1.565 4.003 0.000) 4.298 11.893 ( -2.890 -9.270 0.000) 9.710 11.934 ( 4.864 4.364 0.000) 6.535 11.997 ( 7.172 0.443 0.000) 7.185 12.009 ( -3.755 -2.302 0.000) 4.404 12.102 ( 0.803 -0.254 0.000) 0.842 12.137 ( 0.081 6.500 0.000) 6.501 12.333 ( 3.947 1.495 0.000) 4.221 12.335 ( 3.626 -4.248 0.000) 5.585 12.614 ( -2.607 1.726 0.000) 3.127 12.789 ( -6.837 -1.847 0.000) 7.082 13.018 ( 4.692 -6.879 0.000) 8.327 13.065 ( 0.327 0.003 0.000) 0.327 13.086 ( -9.730 6.204 0.000) 11.540 13.266 ( 6.011 -1.590 0.000) 6.218 13.399 ( 1.115 2.693 0.000) 2.915 13.404 ( -5.744 10.174 0.000) 11.684 13.650 ( -3.149 -14.213 0.000) 14.557 13.686 ( -2.898 -1.816 0.000) 3.420 13.786 ( 0.658 -2.176 0.000) 2.273 13.824 ( -3.454 -4.317 0.000) 5.529 13.938 ( 3.915 0.810 0.000) 3.998 14.196 ( -5.109 -0.827 0.000) 5.175 14.265 ( 7.211 3.981 0.000) 8.237 14.472 ( 1.642 -1.976 0.000) 2.570 14.557 ( -10.038 8.653 0.000) 13.252 14.649 ( -4.403 -11.182 0.000) 12.018 14.834 ( -9.512 17.661 0.000) 20.060 14.854 ( 9.761 -12.743 0.000) 16.051 15.170 ( 2.772 2.083 0.000) 3.468 15.420 ( -4.122 -3.711 0.000) 5.546 15.495 ( 6.881 -2.903 0.000) 7.468 15.618 ( -1.044 4.586 0.000) 4.704 15.679 ( 0.710 -0.600 0.000) 0.929 15.793 ( 2.796 4.043 0.000) 4.915 15.896 ( 4.021 0.838 0.000) 4.107 15.936 ( 3.363 -1.605 0.000) 3.727 16.057 ( 1.683 1.652 0.000) 2.358 16.455 ( 17.756 14.676 0.000) 23.036 16.730 ( -2.340 -1.224 0.000) 2.641 16.763 ( -0.938 -3.085 0.000) 3.225 16.916 ( -16.444 -10.429 0.000) 19.472 17.216 ( 1.320 0.913 0.000) 1.605 17.547 ( 1.903 5.142 0.000) 5.483 17.595 ( 0.771 -3.427 0.000) 3.513 17.622 ( 1.297 0.790 0.000) 1.518 17.685 ( -0.062 0.724 0.000) 0.726 17.707 ( 0.820 -2.086 0.000) 2.242 17.739 ( -2.497 0.369 0.000) 2.524 17.784 ( 1.706 2.129 0.000) 2.728 17.905 ( 0.119 -0.104 0.000) 0.158 18.290 ( 0.629 0.414 0.000) 0.753 18.302 ( -0.072 -0.849 0.000) 0.852 19.136 ( 2.186 0.759 0.000) 2.314 19.334 ( 7.308 5.646 0.000) 9.235 19.392 ( -1.966 -0.455 0.000) 2.018 19.518 ( -0.709 -0.207 0.000) 0.738 19.531 ( -7.771 -6.400 0.000) 10.067 19.835 ( 0.554 -4.305 0.000) 4.341 19.841 ( -1.570 2.264 0.000) 2.755 19.846 ( 0.084 0.483 0.000) 0.490 19.972 ( -3.296 -0.117 0.000) 3.298 20.152 ( -0.366 -1.058 0.000) 1.119 20.216 ( 0.056 0.040 0.000) 0.069 20.235 ( 0.346 1.005 0.000) 1.063 20.504 ( 8.632 3.628 0.000) 9.363 20.589 ( -4.693 -2.514 0.000) 5.324 20.683 ( -2.401 -0.437 0.000) 2.440 20.718 ( -5.170 -2.973 0.000) 5.964 21.122 ( -0.253 1.185 0.000) 1.212 21.172 ( -0.573 -2.331 0.000) 2.401 21.280 ( 0.941 0.467 0.000) 1.050 21.352 ( -0.131 0.675 0.000) 0.688 21.457 ( 1.742 4.542 0.000) 4.864 21.513 ( -0.286 -0.351 0.000) 0.453 21.533 ( -0.469 -4.642 0.000) 4.666 22.006 ( -2.122 6.141 0.000) 6.497 22.050 ( 0.987 -5.637 0.000) 5.723 22.187 ( 0.456 -0.529 0.000) 0.698 22.396 ( 3.922 7.012 0.000) 8.034 22.593 ( -4.032 -7.136 0.000) 8.197 22.913 ( 5.282 1.557 0.000) 5.507 23.229 ( -5.736 -1.265 0.000) 5.873 28.266 ( -0.134 -0.090 0.000) 0.162 28.349 ( 0.704 0.032 0.000) 0.705 28.356 ( -0.182 0.181 0.000) 0.257 28.531 ( -0.189 0.617 0.000) 0.645 28.595 ( 1.168 -0.007 0.000) 1.168 28.801 ( -0.578 -0.287 0.000) 0.645 30.017 ( 7.042 4.066 0.000) 8.132 30.402 ( 7.469 4.288 0.000) 8.613 30.616 ( -7.750 -4.475 0.000) 8.949 30.852 ( -6.601 -3.793 0.000) 7.613 36.480 ( -0.647 -0.359 0.000) 0.740 36.937 ( 1.552 0.696 0.000) 1.701 36.961 ( 1.563 1.067 0.000) 1.893 37.207 ( -0.388 -0.223 0.000) 0.447 37.834 ( -2.688 -1.822 0.000) 3.247 38.008 ( -0.719 -0.186 0.000) 0.742 38.210 ( 0.092 -0.147 0.000) 0.173 38.821 ( 0.398 1.127 0.000) 1.195 39.005 ( 0.790 -0.233 0.000) 0.823 39.147 ( -1.471 -1.005 0.000) 1.782 39.332 ( 7.493 4.354 0.000) 8.666 39.607 ( -4.150 -2.146 0.000) 4.672 39.859 ( 1.855 1.368 0.000) 2.305 40.331 ( 1.870 0.897 0.000) 2.074 40.629 ( 4.182 2.198 0.000) 4.725 41.358 ( -4.892 -2.739 0.000) 5.606 41.718 ( -0.490 -0.302 0.000) 0.576 42.405 ( -2.186 -1.495 0.000) 2.648 42.888 ( 0.022 -0.227 0.000) 0.228 42.959 ( -0.243 0.297 0.000) 0.383 ======================= Grid point 8 (5/36) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 23.032 40.001 0.000) 46.157 1.903 ( 26.517 49.308 0.000) 55.986 3.043 ( 41.949 68.668 0.000) 80.468 4.475 ( -6.030 -11.630 0.000) 13.101 4.579 ( -7.886 -13.914 0.000) 15.993 4.927 ( -7.123 -18.998 0.000) 20.289 5.084 ( -6.068 0.709 0.000) 6.109 5.590 ( -5.359 8.919 0.000) 10.405 5.657 ( 1.916 2.160 0.000) 2.887 5.794 ( 14.997 8.544 0.000) 17.260 5.839 ( 0.643 -0.303 0.000) 0.711 6.276 ( 5.014 -2.204 0.000) 5.477 6.426 ( -5.001 -2.709 0.000) 5.688 6.485 ( 3.312 -8.601 0.000) 9.216 6.596 ( 0.364 14.357 0.000) 14.362 6.750 ( -6.198 7.898 0.000) 10.039 6.924 ( 8.256 1.296 0.000) 8.357 7.030 ( 9.513 15.702 0.000) 18.359 7.144 ( 8.023 15.246 0.000) 17.228 7.573 ( -1.054 -1.077 0.000) 1.507 7.737 ( 0.093 1.869 0.000) 1.871 7.883 ( -4.130 -8.923 0.000) 9.832 7.946 ( -3.969 -9.807 0.000) 10.580 8.071 ( 9.848 9.088 0.000) 13.401 8.108 ( -1.910 1.263 0.000) 2.290 8.118 ( 3.287 7.089 0.000) 7.814 8.211 ( 0.702 9.157 0.000) 9.184 8.300 ( -0.988 -4.772 0.000) 4.873 8.379 ( 1.025 -1.289 0.000) 1.647 8.556 ( -2.296 -2.482 0.000) 3.381 8.689 ( -3.168 -10.231 0.000) 10.710 8.798 ( -6.431 -8.528 0.000) 10.681 8.866 ( -2.521 5.284 0.000) 5.855 9.004 ( 9.742 9.035 0.000) 13.287 9.079 ( -6.134 -12.196 0.000) 13.652 9.103 ( -0.861 -3.254 0.000) 3.366 9.241 ( -5.662 1.144 0.000) 5.777 9.349 ( 5.888 1.115 0.000) 5.993 9.835 ( -5.965 1.020 0.000) 6.052 9.899 ( -0.758 -4.155 0.000) 4.223 9.930 ( 4.495 -6.096 0.000) 7.574 9.967 ( -0.465 6.165 0.000) 6.183 10.021 ( 0.015 0.769 0.000) 0.769 10.075 ( -0.081 -3.159 0.000) 3.160 10.223 ( -3.708 -4.041 0.000) 5.485 10.392 ( -4.223 1.690 0.000) 4.548 10.483 ( 6.786 3.678 0.000) 7.719 10.488 ( 0.613 -2.229 0.000) 2.312 10.633 ( 0.207 -8.214 0.000) 8.216 10.686 ( -10.826 -0.539 0.000) 10.840 10.738 ( 7.778 -1.022 0.000) 7.845 10.808 ( -8.638 3.663 0.000) 9.383 10.887 ( 2.125 -9.046 0.000) 9.292 11.024 ( -3.518 -1.711 0.000) 3.912 11.138 ( -14.352 -15.536 0.000) 21.150 11.206 ( 3.049 0.678 0.000) 3.124 11.243 ( -5.552 -14.586 0.000) 15.607 11.293 ( -0.214 10.682 0.000) 10.684 11.310 ( 8.801 4.985 0.000) 10.115 11.376 ( -6.551 -17.617 0.000) 18.796 11.613 ( 0.010 3.054 0.000) 3.054 11.744 ( 4.300 1.714 0.000) 4.629 11.841 ( 2.347 -2.512 0.000) 3.438 11.845 ( -1.300 6.730 0.000) 6.854 11.913 ( -3.000 1.970 0.000) 3.589 11.962 ( 8.304 5.557 0.000) 9.992 11.997 ( 3.684 6.923 0.000) 7.842 12.160 ( 3.917 6.831 0.000) 7.875 12.293 ( -4.229 -3.915 0.000) 5.763 12.522 ( -10.484 12.890 0.000) 16.616 12.614 ( 14.312 -2.826 0.000) 14.588 12.669 ( 1.056 -1.146 0.000) 1.558 13.001 ( -7.520 -10.030 0.000) 12.536 13.057 ( 5.896 10.227 0.000) 11.805 13.151 ( -3.341 -4.920 0.000) 5.947 13.353 ( 1.644 -0.533 0.000) 1.728 13.459 ( -3.062 -5.399 0.000) 6.207 13.570 ( 4.098 9.878 0.000) 10.694 13.643 ( 0.027 -25.918 0.000) 25.918 13.690 ( -0.224 -3.520 0.000) 3.528 13.782 ( -16.769 -4.204 0.000) 17.288 13.954 ( 2.441 6.769 0.000) 7.196 14.105 ( -10.208 -11.032 0.000) 15.031 14.209 ( -6.893 -11.655 0.000) 13.541 14.465 ( 0.750 0.429 0.000) 0.863 14.506 ( -2.424 -1.323 0.000) 2.762 14.584 ( -1.382 -5.445 0.000) 5.617 14.696 ( -2.336 -14.779 0.000) 14.962 14.928 ( -5.204 -1.669 0.000) 5.465 14.929 ( 6.130 5.683 0.000) 8.359 15.100 ( 13.997 2.427 0.000) 14.206 15.309 ( -6.413 13.694 0.000) 15.121 15.452 ( 5.308 4.006 0.000) 6.650 15.511 ( 3.010 21.284 0.000) 21.495 15.589 ( 3.932 12.734 0.000) 13.328 15.626 ( 12.486 4.646 0.000) 13.322 15.691 ( -0.008 0.888 0.000) 0.888 15.885 ( -0.619 -3.932 0.000) 3.980 15.939 ( 0.639 1.487 0.000) 1.618 16.066 ( 4.256 7.185 0.000) 8.351 16.812 ( -2.880 -5.215 0.000) 5.958 16.837 ( -2.306 -4.109 0.000) 4.712 17.142 ( 0.168 2.180 0.000) 2.187 17.339 ( -0.009 5.916 0.000) 5.916 17.390 ( -0.998 -9.447 0.000) 9.499 17.586 ( 0.627 1.040 0.000) 1.214 17.625 ( 1.296 2.459 0.000) 2.779 17.626 ( -0.647 -0.616 0.000) 0.893 17.685 ( 1.161 1.425 0.000) 1.838 17.760 ( -0.769 -1.065 0.000) 1.314 17.811 ( -1.717 -3.558 0.000) 3.950 17.902 ( -0.379 -0.375 0.000) 0.533 18.257 ( 0.889 1.487 0.000) 1.733 18.316 ( 1.932 4.586 0.000) 4.976 19.022 ( 1.222 1.811 0.000) 2.185 19.144 ( 3.773 6.375 0.000) 7.408 19.469 ( -0.337 -1.442 0.000) 1.481 19.552 ( -1.051 -1.990 0.000) 2.250 19.760 ( -5.972 -6.882 0.000) 9.111 19.815 ( -0.641 -0.973 0.000) 1.165 19.853 ( 0.117 -2.332 0.000) 2.335 20.001 ( -6.169 -2.190 0.000) 6.546 20.051 ( 2.968 -4.784 0.000) 5.629 20.133 ( 2.144 2.304 0.000) 3.147 20.230 ( -0.624 -1.058 0.000) 1.228 20.233 ( 2.735 -0.787 0.000) 2.846 20.257 ( -1.749 6.321 0.000) 6.559 20.627 ( 3.327 4.568 0.000) 5.651 20.788 ( -5.449 -9.181 0.000) 10.676 21.091 ( -5.778 -9.550 0.000) 11.162 21.110 ( 0.729 1.316 0.000) 1.505 21.162 ( 1.468 3.071 0.000) 3.404 21.180 ( 0.673 -1.690 0.000) 1.820 21.278 ( -0.157 -0.036 0.000) 0.161 21.414 ( -2.547 -5.021 0.000) 5.630 21.527 ( -0.500 -0.578 0.000) 0.765 21.603 ( -2.341 -0.920 0.000) 2.516 22.022 ( 4.733 -0.730 0.000) 4.789 22.087 ( 1.251 2.587 0.000) 2.873 22.161 ( -2.694 5.743 0.000) 6.343 22.245 ( 3.142 -0.194 0.000) 3.148 22.697 ( 3.771 8.635 0.000) 9.423 22.770 ( -2.709 -2.684 0.000) 3.814 23.439 ( -4.627 -9.919 0.000) 10.946 28.273 ( -0.021 -0.031 0.000) 0.038 28.328 ( 0.369 0.923 0.000) 0.994 28.350 ( -0.137 -0.298 0.000) 0.328 28.526 ( 1.624 0.123 0.000) 1.629 28.561 ( -0.217 2.199 0.000) 2.209 28.825 ( -0.586 -1.103 0.000) 1.249 29.763 ( 5.053 8.753 0.000) 10.107 30.132 ( 5.306 9.204 0.000) 10.623 30.907 ( -6.069 -10.511 0.000) 12.137 31.071 ( -4.087 -7.088 0.000) 8.182 36.516 ( -1.142 -2.006 0.000) 2.308 36.863 ( 1.764 3.513 0.000) 3.931 36.882 ( 2.206 3.409 0.000) 4.060 37.227 ( -0.526 -0.912 0.000) 1.053 37.987 ( -5.409 -8.541 0.000) 10.110 38.037 ( -0.492 -1.171 0.000) 1.270 38.167 ( 1.524 2.932 0.000) 3.305 38.794 ( 3.343 1.879 0.000) 3.835 38.968 ( -1.427 3.594 0.000) 3.867 39.050 ( 7.086 9.185 0.000) 11.600 39.289 ( -5.412 -9.095 0.000) 10.583 39.702 ( -0.524 -1.280 0.000) 1.383 39.772 ( 2.592 4.013 0.000) 4.777 40.238 ( 2.055 3.972 0.000) 4.473 40.406 ( 6.262 11.086 0.000) 12.733 41.561 ( -5.924 -10.320 0.000) 11.899 41.757 ( 0.071 0.150 0.000) 0.165 42.553 ( -3.103 -4.574 0.000) 5.527 42.811 ( -2.269 -4.306 0.000) 4.867 43.010 ( 2.078 3.247 0.000) 3.855 ======================= Grid point 9 (6/36) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 27.735 32.901 0.000) 43.031 2.780 ( 22.876 43.191 0.000) 48.875 3.989 ( -32.513 -10.849 0.000) 34.276 4.257 ( 35.215 13.113 0.000) 37.578 4.394 ( 7.316 -25.653 0.000) 26.676 4.564 ( -16.661 13.169 0.000) 21.237 5.116 ( 12.123 -2.792 0.000) 12.441 5.588 ( -5.262 -3.858 0.000) 6.525 5.722 ( 2.658 16.641 0.000) 16.852 5.941 ( 3.960 3.560 0.000) 5.325 6.198 ( 9.304 15.755 0.000) 18.297 6.340 ( 0.626 -11.519 0.000) 11.536 6.361 ( 4.228 9.991 0.000) 10.849 6.440 ( -3.299 -0.306 0.000) 3.314 6.679 ( -5.943 6.723 0.000) 8.973 6.760 ( 11.027 3.807 0.000) 11.666 7.025 ( -1.231 0.776 0.000) 1.455 7.236 ( 4.071 -0.656 0.000) 4.124 7.336 ( 4.976 -1.420 0.000) 5.175 7.533 ( -0.178 -1.037 0.000) 1.052 7.590 ( -8.039 -16.364 0.000) 18.232 7.824 ( 0.176 2.162 0.000) 2.169 7.860 ( 2.274 1.508 0.000) 2.728 8.041 ( -9.388 4.292 0.000) 10.323 8.158 ( -12.702 -0.554 0.000) 12.714 8.217 ( -1.048 -4.661 0.000) 4.777 8.254 ( 3.248 6.936 0.000) 7.659 8.374 ( 11.556 9.898 0.000) 15.216 8.430 ( 3.323 -1.318 0.000) 3.574 8.560 ( 0.306 3.513 0.000) 3.527 8.592 ( -3.651 -10.317 0.000) 10.944 8.649 ( 6.133 -3.666 0.000) 7.145 8.846 ( -1.056 -4.225 0.000) 4.355 8.927 ( -0.988 -2.042 0.000) 2.269 9.077 ( 2.973 -0.520 0.000) 3.018 9.158 ( -3.464 -0.324 0.000) 3.479 9.226 ( 4.490 8.539 0.000) 9.648 9.462 ( 2.982 0.417 0.000) 3.011 9.739 ( -6.839 1.997 0.000) 7.125 9.767 ( -6.602 -1.583 0.000) 6.789 9.949 ( 3.252 -3.185 0.000) 4.551 9.965 ( -5.438 2.419 0.000) 5.952 10.057 ( 2.391 2.447 0.000) 3.421 10.118 ( 2.500 -0.039 0.000) 2.500 10.156 ( 2.121 -5.774 0.000) 6.152 10.330 ( -4.731 0.980 0.000) 4.832 10.372 ( -14.369 -6.073 0.000) 15.599 10.498 ( 5.578 -7.045 0.000) 8.986 10.547 ( -2.619 2.080 0.000) 3.344 10.629 ( 1.018 0.503 0.000) 1.135 10.703 ( -6.267 2.458 0.000) 6.732 10.772 ( -6.040 -8.238 0.000) 10.215 10.829 ( 1.636 -6.032 0.000) 6.250 10.843 ( -4.981 3.438 0.000) 6.053 10.969 ( -0.791 -3.382 0.000) 3.473 11.075 ( -4.825 -15.316 0.000) 16.058 11.160 ( 6.122 -15.599 0.000) 16.757 11.205 ( -0.584 0.417 0.000) 0.718 11.425 ( 5.621 1.984 0.000) 5.961 11.505 ( 8.128 5.546 0.000) 9.839 11.646 ( -5.234 10.476 0.000) 11.711 11.751 ( -3.470 -7.850 0.000) 8.583 11.885 ( 7.576 5.399 0.000) 9.303 11.920 ( -0.958 2.870 0.000) 3.026 11.946 ( 3.788 6.872 0.000) 7.847 12.093 ( -5.192 -0.075 0.000) 5.193 12.167 ( 8.313 6.563 0.000) 10.592 12.168 ( -4.205 8.491 0.000) 9.475 12.297 ( 3.981 4.755 0.000) 6.201 12.404 ( -11.186 10.003 0.000) 15.006 12.673 ( -0.505 -0.336 0.000) 0.606 12.850 ( 8.133 -1.164 0.000) 8.216 12.853 ( 4.812 -9.547 0.000) 10.691 13.053 ( -6.805 -0.367 0.000) 6.815 13.091 ( 1.131 -7.822 0.000) 7.903 13.310 ( -8.664 0.746 0.000) 8.696 13.367 ( -0.864 -25.902 0.000) 25.916 13.382 ( -0.134 -3.769 0.000) 3.771 13.606 ( -1.613 5.152 0.000) 5.399 13.652 ( 4.225 -8.376 0.000) 9.381 13.776 ( 0.761 8.741 0.000) 8.774 13.830 ( -8.535 -8.738 0.000) 12.215 13.963 ( -5.490 6.281 0.000) 8.342 14.144 ( 7.664 -2.776 0.000) 8.151 14.384 ( 1.236 -9.059 0.000) 9.142 14.435 ( -6.699 5.759 0.000) 8.834 14.571 ( 3.846 -8.714 0.000) 9.525 14.576 ( -1.489 -10.480 0.000) 10.585 14.781 ( -10.456 -2.259 0.000) 10.698 15.060 ( 7.535 -2.168 0.000) 7.841 15.233 ( -6.375 14.371 0.000) 15.721 15.448 ( 3.742 14.818 0.000) 15.283 15.485 ( -3.827 0.009 0.000) 3.827 15.698 ( 0.162 4.499 0.000) 4.502 15.715 ( 0.323 11.580 0.000) 11.585 15.761 ( 4.099 4.102 0.000) 5.799 15.843 ( 7.459 4.288 0.000) 8.603 15.854 ( 3.794 2.317 0.000) 4.445 16.038 ( 2.506 2.589 0.000) 3.604 16.266 ( 14.677 5.794 0.000) 15.779 16.732 ( -1.240 -5.390 0.000) 5.531 16.758 ( -2.620 -2.598 0.000) 3.689 17.017 ( -10.600 -12.923 0.000) 16.714 17.258 ( -1.803 4.406 0.000) 4.760 17.493 ( 5.965 0.071 0.000) 5.965 17.606 ( -1.658 1.913 0.000) 2.532 17.611 ( 1.093 1.145 0.000) 1.583 17.666 ( 1.436 0.930 0.000) 1.711 17.716 ( -2.345 -1.872 0.000) 3.001 17.741 ( 3.421 -0.161 0.000) 3.425 17.774 ( -0.812 0.072 0.000) 0.815 17.891 ( 0.114 -1.263 0.000) 1.269 18.285 ( 0.783 1.075 0.000) 1.330 18.364 ( -1.865 5.854 0.000) 6.144 19.090 ( 3.945 1.866 0.000) 4.364 19.278 ( 5.275 5.422 0.000) 7.565 19.440 ( -2.207 -0.179 0.000) 2.214 19.520 ( -0.751 -1.685 0.000) 1.845 19.567 ( -6.720 -9.021 0.000) 11.249 19.791 ( -0.258 -2.215 0.000) 2.230 19.841 ( 0.251 -0.950 0.000) 0.983 19.901 ( -3.420 0.541 0.000) 3.463 20.015 ( -1.350 -3.710 0.000) 3.948 20.148 ( -1.270 0.559 0.000) 1.388 20.223 ( -0.142 0.617 0.000) 0.633 20.242 ( 0.682 -0.596 0.000) 0.906 20.405 ( 7.276 7.831 0.000) 10.690 20.602 ( -4.818 -8.931 0.000) 10.148 20.697 ( 0.837 0.441 0.000) 0.946 20.859 ( -11.954 -1.195 0.000) 12.014 21.119 ( -0.019 -1.159 0.000) 1.159 21.169 ( 6.135 -11.019 0.000) 12.612 21.191 ( -0.914 2.369 0.000) 2.539 21.352 ( -0.362 -1.944 0.000) 1.978 21.369 ( 5.530 2.194 0.000) 5.949 21.513 ( -0.390 -0.574 0.000) 0.694 21.553 ( -2.480 -0.383 0.000) 2.510 22.014 ( -1.601 -3.162 0.000) 3.544 22.133 ( -0.812 6.123 0.000) 6.177 22.159 ( 0.143 -0.741 0.000) 0.755 22.374 ( 7.065 5.676 0.000) 9.063 22.630 ( -7.174 -3.242 0.000) 7.872 22.867 ( 3.729 5.938 0.000) 7.012 23.274 ( -3.842 -7.536 0.000) 8.459 28.272 ( -0.275 0.355 0.000) 0.449 28.335 ( 0.330 -0.615 0.000) 0.698 28.353 ( 0.451 0.280 0.000) 0.530 28.565 ( 0.632 1.373 0.000) 1.511 28.571 ( 0.190 1.810 0.000) 1.820 28.803 ( -0.545 -1.224 0.000) 1.339 29.962 ( 7.268 9.660 0.000) 12.089 30.334 ( 7.576 8.822 0.000) 11.629 30.676 ( -8.147 -10.826 0.000) 13.549 30.906 ( -6.371 -8.019 0.000) 10.242 36.483 ( -0.771 -1.336 0.000) 1.543 36.929 ( 1.713 3.173 0.000) 3.606 36.950 ( 1.946 2.524 0.000) 3.187 37.210 ( -0.475 -0.648 0.000) 0.804 37.838 ( -3.178 -6.014 0.000) 6.802 38.021 ( -0.579 -0.244 0.000) 0.629 38.186 ( 0.257 -2.004 0.000) 2.021 38.855 ( 0.335 3.252 0.000) 3.269 38.977 ( 0.835 -0.025 0.000) 0.835 39.170 ( -2.354 -1.831 0.000) 2.982 39.269 ( 7.488 9.077 0.000) 11.767 39.656 ( -3.246 -2.235 0.000) 3.941 39.859 ( 2.183 4.294 0.000) 4.817 40.310 ( 2.235 2.613 0.000) 3.438 40.596 ( 5.315 7.676 0.000) 9.336 41.342 ( -5.312 -13.160 0.000) 14.192 41.763 ( -1.129 2.609 0.000) 2.843 42.459 ( -4.445 -0.314 0.000) 4.456 42.755 ( 2.825 -8.671 0.000) 9.120 43.052 ( -1.238 4.454 0.000) 4.623 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( -5.139 10.548 0.000) 11.733 3.351 ( -9.329 29.746 0.000) 31.174 3.443 ( -4.921 5.890 0.000) 7.675 3.998 ( -9.636 -9.098 0.000) 13.253 4.331 ( 13.160 -22.105 0.000) 25.726 4.950 ( 17.141 -8.673 0.000) 19.210 5.317 ( -12.286 -0.032 0.000) 12.286 5.572 ( 12.179 6.740 0.000) 13.919 5.898 ( -1.727 15.382 0.000) 15.479 5.953 ( -2.022 -5.737 0.000) 6.083 6.242 ( -4.057 -6.767 0.000) 7.890 6.250 ( -13.819 16.145 0.000) 21.251 6.332 ( 0.231 3.059 0.000) 3.068 6.461 ( -8.817 -4.480 0.000) 9.890 6.761 ( -0.786 14.606 0.000) 14.627 6.929 ( -5.361 -0.434 0.000) 5.378 7.030 ( 13.944 -7.660 0.000) 15.909 7.195 ( 1.840 -2.435 0.000) 3.052 7.343 ( 5.408 -9.358 0.000) 10.808 7.499 ( 13.837 -0.067 0.000) 13.837 7.537 ( -0.832 0.040 0.000) 0.833 7.788 ( -7.838 -20.928 0.000) 22.347 7.841 ( -3.187 3.699 0.000) 4.882 7.990 ( 0.063 5.715 0.000) 5.716 7.996 ( -3.508 12.765 0.000) 13.238 8.209 ( -0.648 5.413 0.000) 5.452 8.333 ( -3.005 6.343 0.000) 7.019 8.379 ( -2.397 -6.265 0.000) 6.708 8.541 ( -3.276 -1.323 0.000) 3.533 8.553 ( 6.386 -8.319 0.000) 10.487 8.620 ( 4.958 4.045 0.000) 6.399 8.675 ( -0.499 -1.381 0.000) 1.469 8.802 ( 2.681 -3.883 0.000) 4.718 8.955 ( 4.409 -2.676 0.000) 5.157 9.076 ( -6.427 3.160 0.000) 7.162 9.238 ( 9.684 -0.232 0.000) 9.687 9.284 ( -7.337 6.846 0.000) 10.034 9.338 ( -4.596 -10.606 0.000) 11.559 9.693 ( -1.108 5.432 0.000) 5.544 9.797 ( -1.265 6.971 0.000) 7.085 9.939 ( 0.218 10.952 0.000) 10.954 9.980 ( 2.545 -1.406 0.000) 2.907 10.008 ( -6.088 1.310 0.000) 6.227 10.104 ( 1.793 -3.532 0.000) 3.961 10.133 ( -0.821 -4.935 0.000) 5.003 10.315 ( 2.947 2.894 0.000) 4.130 10.323 ( 8.218 -3.921 0.000) 9.105 10.500 ( -8.132 5.478 0.000) 9.805 10.537 ( -0.937 -6.080 0.000) 6.152 10.586 ( -2.441 4.505 0.000) 5.124 10.594 ( -2.101 -0.021 0.000) 2.101 10.690 ( -0.233 0.508 0.000) 0.559 10.848 ( 4.347 -0.732 0.000) 4.408 10.876 ( 4.089 0.802 0.000) 4.167 10.911 ( 7.702 -16.994 0.000) 18.658 10.935 ( 1.844 -5.295 0.000) 5.607 11.140 ( 4.204 -9.886 0.000) 10.743 11.194 ( 0.416 -3.558 0.000) 3.582 11.468 ( -3.248 0.386 0.000) 3.270 11.627 ( 2.037 -3.922 0.000) 4.419 11.644 ( -7.883 13.229 0.000) 15.400 11.670 ( 2.761 -1.994 0.000) 3.406 11.937 ( 0.483 1.752 0.000) 1.817 11.989 ( -2.629 1.486 0.000) 3.020 12.006 ( -2.397 6.402 0.000) 6.836 12.061 ( 4.214 1.267 0.000) 4.401 12.214 ( -2.687 9.191 0.000) 9.576 12.222 ( -10.618 4.659 0.000) 11.595 12.391 ( 0.046 5.896 0.000) 5.896 12.435 ( 2.135 10.153 0.000) 10.375 12.603 ( -5.188 -3.989 0.000) 6.544 12.811 ( -6.034 5.481 0.000) 8.152 12.866 ( 5.655 -8.623 0.000) 10.312 13.022 ( 1.466 -4.758 0.000) 4.979 13.099 ( 9.992 -17.832 0.000) 20.440 13.147 ( 5.010 -16.043 0.000) 16.807 13.240 ( -4.734 9.432 0.000) 10.553 13.357 ( 1.994 -2.751 0.000) 3.397 13.609 ( 3.701 -10.034 0.000) 10.695 13.660 ( 0.758 4.563 0.000) 4.626 13.751 ( 5.279 -2.805 0.000) 5.978 13.856 ( -1.543 10.763 0.000) 10.873 13.960 ( 1.916 0.770 0.000) 2.065 14.238 ( 3.623 -7.307 0.000) 8.156 14.386 ( -6.703 10.021 0.000) 12.056 14.398 ( -2.466 -9.702 0.000) 10.010 14.462 ( 2.619 -1.790 0.000) 3.173 14.524 ( 1.518 -8.828 0.000) 8.957 14.621 ( 2.871 -0.983 0.000) 3.035 15.106 ( 3.616 -7.665 0.000) 8.475 15.247 ( -9.914 15.572 0.000) 18.460 15.459 ( -2.241 6.884 0.000) 7.239 15.596 ( -1.558 10.251 0.000) 10.369 15.722 ( -0.212 0.743 0.000) 0.773 15.735 ( -9.449 9.480 0.000) 13.385 15.799 ( -2.643 1.173 0.000) 2.892 15.953 ( 0.235 3.668 0.000) 3.675 15.962 ( 2.862 4.547 0.000) 5.373 16.048 ( -0.028 -2.735 0.000) 2.735 16.547 ( -11.903 -17.424 0.000) 21.102 16.651 ( 22.504 3.648 0.000) 22.798 16.719 ( -0.205 0.093 0.000) 0.225 16.771 ( -2.570 -3.950 0.000) 4.712 17.278 ( -2.658 5.025 0.000) 5.685 17.514 ( 0.393 -4.587 0.000) 4.604 17.633 ( -0.165 0.202 0.000) 0.261 17.636 ( 0.198 3.906 0.000) 3.911 17.670 ( 0.162 -1.048 0.000) 1.061 17.700 ( 1.544 -0.025 0.000) 1.545 17.758 ( 0.484 -3.597 0.000) 3.629 17.760 ( -2.292 1.961 0.000) 3.016 17.888 ( 1.188 -1.611 0.000) 2.002 18.297 ( -0.238 0.312 0.000) 0.392 18.382 ( -3.222 6.914 0.000) 7.628 19.151 ( 0.059 1.245 0.000) 1.247 19.375 ( -1.758 -3.862 0.000) 4.244 19.401 ( -2.369 -1.529 0.000) 2.819 19.443 ( 5.380 2.333 0.000) 5.864 19.501 ( 0.519 -1.268 0.000) 1.370 19.784 ( 1.768 -1.401 0.000) 2.256 19.837 ( 0.156 -0.970 0.000) 0.982 19.888 ( -0.696 2.678 0.000) 2.767 19.962 ( -1.616 -0.868 0.000) 1.834 20.142 ( 0.308 0.729 0.000) 0.791 20.227 ( -0.520 0.865 0.000) 1.009 20.242 ( -0.206 -0.771 0.000) 0.798 20.508 ( 2.248 -4.251 0.000) 4.809 20.557 ( 1.233 1.293 0.000) 1.787 20.663 ( -1.045 -0.948 0.000) 1.411 20.743 ( -2.589 4.461 0.000) 5.157 21.101 ( 0.184 -1.520 0.000) 1.531 21.167 ( 6.862 -12.046 0.000) 13.864 21.208 ( -0.666 3.948 0.000) 4.004 21.337 ( 0.130 -2.030 0.000) 2.035 21.429 ( -1.064 -0.573 0.000) 1.209 21.508 ( 0.304 -0.177 0.000) 0.352 21.540 ( 1.772 0.550 0.000) 1.855 21.970 ( -1.145 -0.088 0.000) 1.148 22.139 ( -1.469 0.969 0.000) 1.759 22.183 ( 1.163 1.792 0.000) 2.137 22.436 ( -7.087 -0.945 0.000) 7.150 22.584 ( 4.794 5.208 0.000) 7.079 22.937 ( 2.382 -0.827 0.000) 2.522 23.183 ( -1.766 -1.624 0.000) 2.399 28.272 ( -0.379 0.675 0.000) 0.775 28.336 ( 0.987 -1.429 0.000) 1.737 28.358 ( -0.265 0.296 0.000) 0.397 28.558 ( -2.017 1.779 0.000) 2.690 28.603 ( 0.569 0.715 0.000) 0.914 28.790 ( 0.387 -0.779 0.000) 0.870 30.109 ( -2.903 5.027 0.000) 5.805 30.480 ( -1.887 3.338 0.000) 3.835 30.516 ( 3.096 -5.363 0.000) 6.192 30.774 ( 2.108 -3.710 0.000) 4.267 36.469 ( 0.329 -0.595 0.000) 0.680 36.963 ( -0.724 1.702 0.000) 1.849 36.980 ( -0.644 0.736 0.000) 0.978 37.203 ( 0.118 -0.207 0.000) 0.238 37.783 ( 1.906 -2.877 0.000) 3.451 38.012 ( -0.793 0.805 0.000) 1.130 38.171 ( 2.293 -3.461 0.000) 4.152 38.863 ( -2.664 2.803 0.000) 3.867 38.993 ( 1.425 -1.031 0.000) 1.759 39.151 ( -0.484 1.119 0.000) 1.219 39.412 ( -1.779 3.286 0.000) 3.737 39.583 ( -0.248 -0.221 0.000) 0.332 39.899 ( -1.703 2.381 0.000) 2.927 40.346 ( -0.128 0.554 0.000) 0.568 40.696 ( -2.480 4.807 0.000) 5.409 41.210 ( 5.996 -10.615 0.000) 12.192 41.766 ( -2.083 3.628 0.000) 4.184 42.421 ( -1.428 2.993 0.000) 3.316 42.735 ( 5.428 -9.589 0.000) 11.019 43.060 ( -2.863 4.693 0.000) 5.497 ======================= Grid point 12 (8/36) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -42.570 -7.792 0.000) 43.277 2.835 ( -51.153 -0.750 0.000) 51.158 3.972 ( 25.955 22.373 0.000) 34.267 4.032 ( -14.189 -3.861 0.000) 14.705 4.403 ( 18.069 -18.225 0.000) 25.664 4.765 ( -23.411 4.454 0.000) 23.831 5.102 ( 7.179 -13.585 0.000) 15.365 5.650 ( 0.538 -1.585 0.000) 1.674 5.869 ( -13.343 -1.120 0.000) 13.390 5.899 ( -4.196 0.742 0.000) 4.261 6.064 ( -24.040 5.916 0.000) 24.757 6.233 ( -4.375 5.148 0.000) 6.756 6.255 ( 10.161 0.750 0.000) 10.189 6.438 ( 1.453 2.315 0.000) 2.733 6.839 ( 4.100 -6.114 0.000) 7.362 6.869 ( -9.345 -10.117 0.000) 13.773 6.895 ( -5.781 12.350 0.000) 13.636 7.330 ( -7.829 -9.869 0.000) 12.597 7.356 ( -0.973 -5.806 0.000) 5.887 7.525 ( 2.268 0.620 0.000) 2.351 7.593 ( 16.400 -3.211 0.000) 16.711 7.778 ( 5.907 5.664 0.000) 8.184 7.810 ( -2.037 1.444 0.000) 2.497 8.085 ( -0.586 10.201 0.000) 10.218 8.107 ( 1.549 10.545 0.000) 10.658 8.265 ( -8.745 0.701 0.000) 8.773 8.269 ( 3.840 -9.385 0.000) 10.140 8.302 ( 1.480 5.416 0.000) 5.615 8.468 ( -7.358 -8.832 0.000) 11.495 8.500 ( -4.956 4.965 0.000) 7.015 8.646 ( 11.371 -5.016 0.000) 12.428 8.650 ( -2.697 -6.822 0.000) 7.336 8.856 ( 5.817 2.230 0.000) 6.230 8.965 ( 1.191 -6.865 0.000) 6.968 9.031 ( 1.339 1.926 0.000) 2.346 9.169 ( -11.096 5.123 0.000) 12.221 9.257 ( 3.631 -7.072 0.000) 7.949 9.353 ( -1.906 7.362 0.000) 7.605 9.790 ( 3.259 8.081 0.000) 8.714 9.810 ( 2.343 1.464 0.000) 2.763 9.923 ( -2.990 -8.631 0.000) 9.134 9.996 ( 1.187 4.948 0.000) 5.088 10.043 ( -1.919 1.048 0.000) 2.186 10.085 ( -1.070 0.040 0.000) 1.070 10.158 ( 4.923 -3.289 0.000) 5.921 10.390 ( 3.584 -2.087 0.000) 4.147 10.417 ( 4.813 -1.801 0.000) 5.139 10.479 ( -1.987 9.559 0.000) 9.764 10.568 ( 12.924 2.121 0.000) 13.097 10.588 ( -3.035 1.422 0.000) 3.351 10.623 ( 4.302 1.981 0.000) 4.737 10.733 ( 4.072 4.233 0.000) 5.874 10.887 ( 1.593 -7.946 0.000) 8.104 10.954 ( 4.705 0.871 0.000) 4.785 10.958 ( 4.457 4.249 0.000) 6.158 11.046 ( 13.459 -4.432 0.000) 14.170 11.122 ( 10.406 -11.695 0.000) 15.655 11.181 ( 0.234 1.900 0.000) 1.915 11.382 ( -4.863 -1.061 0.000) 4.978 11.525 ( -8.036 -5.389 0.000) 9.676 11.650 ( -5.177 9.741 0.000) 11.031 11.732 ( 4.997 1.211 0.000) 5.142 11.846 ( -10.064 -3.024 0.000) 10.508 11.959 ( 0.678 -1.561 0.000) 1.702 12.018 ( -6.906 -5.666 0.000) 8.933 12.077 ( -9.538 5.419 0.000) 10.970 12.091 ( 1.202 3.521 0.000) 3.721 12.242 ( -4.005 8.356 0.000) 9.266 12.302 ( -9.983 -2.322 0.000) 10.249 12.540 ( -2.963 12.940 0.000) 13.275 12.589 ( 5.545 1.144 0.000) 5.662 12.731 ( -3.352 -8.899 0.000) 9.510 12.898 ( 8.103 -12.537 0.000) 14.928 13.088 ( 2.564 -1.045 0.000) 2.769 13.093 ( 4.992 3.772 0.000) 6.257 13.186 ( 13.407 3.820 0.000) 13.940 13.358 ( 5.169 0.763 0.000) 5.225 13.369 ( 0.781 0.736 0.000) 1.073 13.600 ( 5.076 -6.351 0.000) 8.130 13.710 ( 5.598 -5.261 0.000) 7.682 13.874 ( -12.902 -3.775 0.000) 13.442 13.889 ( 11.817 1.061 0.000) 11.864 13.960 ( 2.066 9.723 0.000) 9.940 14.171 ( -6.238 -8.733 0.000) 10.732 14.328 ( 17.493 -4.619 0.000) 18.093 14.436 ( -2.122 13.410 0.000) 13.577 14.486 ( 5.123 -8.123 0.000) 9.604 14.529 ( 3.756 1.432 0.000) 4.020 14.814 ( 9.525 4.518 0.000) 10.542 15.046 ( -2.912 -5.513 0.000) 6.235 15.191 ( -12.903 12.866 0.000) 18.221 15.505 ( -0.417 2.303 0.000) 2.340 15.530 ( -8.651 -4.114 0.000) 9.580 15.676 ( -9.307 11.671 0.000) 14.928 15.700 ( -1.244 -1.716 0.000) 2.120 15.769 ( -1.312 5.340 0.000) 5.499 15.842 ( -9.652 -5.336 0.000) 11.028 15.931 ( -12.158 -7.751 0.000) 14.419 16.030 ( -2.870 -0.275 0.000) 2.883 16.193 ( -8.254 -6.239 0.000) 10.347 16.745 ( 3.185 -2.684 0.000) 4.165 16.756 ( 3.587 1.090 0.000) 3.749 17.041 ( 17.853 1.191 0.000) 17.893 17.263 ( -3.226 4.494 0.000) 5.532 17.453 ( -3.377 -3.105 0.000) 4.587 17.610 ( -1.527 -0.337 0.000) 1.564 17.638 ( -1.927 0.405 0.000) 1.969 17.668 ( -1.153 -0.774 0.000) 1.389 17.718 ( -0.905 -2.156 0.000) 2.339 17.732 ( 2.623 -0.516 0.000) 2.673 17.755 ( 0.184 2.337 0.000) 2.345 17.894 ( 0.978 -0.876 0.000) 1.313 18.285 ( -1.317 -0.091 0.000) 1.321 18.378 ( -3.979 3.784 0.000) 5.491 19.094 ( -4.043 -2.981 0.000) 5.023 19.265 ( -6.445 -0.851 0.000) 6.501 19.422 ( 2.061 2.362 0.000) 3.134 19.517 ( 1.860 -0.003 0.000) 1.860 19.600 ( 10.377 -0.092 0.000) 10.377 19.801 ( 1.589 -1.654 0.000) 2.294 19.830 ( 0.174 -0.224 0.000) 0.284 19.937 ( 2.641 4.666 0.000) 5.361 19.960 ( 2.379 -0.869 0.000) 2.532 20.168 ( 1.054 0.589 0.000) 1.208 20.219 ( -1.386 -0.294 0.000) 1.417 20.223 ( -0.438 0.435 0.000) 0.618 20.432 ( -9.359 -3.550 0.000) 10.010 20.600 ( 10.282 -0.140 0.000) 10.283 20.683 ( -0.761 0.282 0.000) 0.811 20.857 ( 6.833 9.809 0.000) 11.955 21.110 ( 1.167 0.230 0.000) 1.189 21.166 ( 6.307 -10.838 0.000) 12.539 21.216 ( -2.131 0.508 0.000) 2.191 21.335 ( 2.327 0.079 0.000) 2.328 21.356 ( -4.599 -2.204 0.000) 5.100 21.516 ( 0.708 -0.128 0.000) 0.720 21.581 ( 2.085 -0.418 0.000) 2.126 21.980 ( 0.574 2.988 0.000) 3.043 22.123 ( -1.487 0.441 0.000) 1.551 22.209 ( 0.765 -0.191 0.000) 0.789 22.305 ( -7.278 0.614 0.000) 7.304 22.693 ( 4.174 0.852 0.000) 4.261 22.890 ( -7.921 -1.560 0.000) 8.073 23.239 ( 9.355 1.388 0.000) 9.457 28.272 ( -0.169 0.400 0.000) 0.434 28.340 ( 0.757 -1.004 0.000) 1.258 28.350 ( -0.803 0.074 0.000) 0.807 28.539 ( -1.848 1.182 0.000) 2.193 28.597 ( -1.374 -0.254 0.000) 1.397 28.802 ( 1.336 -0.096 0.000) 1.340 29.962 ( -12.000 -1.465 0.000) 12.089 30.335 ( -11.442 -2.171 0.000) 11.646 30.676 ( 13.449 1.643 0.000) 13.549 30.905 ( 10.142 1.524 0.000) 10.256 36.482 ( 1.538 0.014 0.000) 1.538 36.934 ( -3.632 -0.072 0.000) 3.633 36.945 ( -3.132 -0.282 0.000) 3.145 37.210 ( 0.799 0.088 0.000) 0.804 37.843 ( 6.971 -0.532 0.000) 6.991 38.016 ( 0.572 0.590 0.000) 0.822 38.190 ( 1.541 -1.408 0.000) 2.087 38.832 ( -3.514 2.099 0.000) 4.093 38.997 ( 0.232 -1.293 0.000) 1.313 39.173 ( 2.796 0.969 0.000) 2.959 39.267 ( -11.975 -1.887 0.000) 12.122 39.652 ( 3.584 1.919 0.000) 4.066 39.853 ( -4.837 0.546 0.000) 4.867 40.314 ( -3.316 -0.810 0.000) 3.414 40.600 ( -9.368 -0.968 0.000) 9.418 41.340 ( 14.104 -1.904 0.000) 14.232 41.763 ( -1.687 2.265 0.000) 2.824 42.465 ( 2.561 3.541 0.000) 4.370 42.752 ( 6.136 -6.882 0.000) 9.220 43.049 ( -3.333 3.514 0.000) 4.843 ======================= Grid point 17 (9/36) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 17.764 31.448 0.000) 36.118 3.641 ( 16.428 42.314 0.000) 45.391 3.780 ( -8.055 -19.907 0.000) 21.474 3.883 ( -11.112 -14.051 0.000) 17.914 4.094 ( 8.013 -14.848 0.000) 16.872 4.629 ( -18.585 -14.605 0.000) 23.637 5.383 ( 18.235 18.746 0.000) 26.152 5.581 ( -9.235 3.395 0.000) 9.840 5.882 ( -1.213 -9.489 0.000) 9.566 6.139 ( 3.259 21.237 0.000) 21.485 6.215 ( 4.328 4.416 0.000) 6.183 6.357 ( 11.232 1.887 0.000) 11.389 6.399 ( -3.846 -6.418 0.000) 7.482 6.492 ( 6.239 0.992 0.000) 6.317 6.862 ( 4.336 11.627 0.000) 12.409 6.866 ( -3.441 3.799 0.000) 5.126 7.035 ( 1.073 -1.240 0.000) 1.640 7.183 ( -5.212 -9.749 0.000) 11.055 7.227 ( 0.300 -1.122 0.000) 1.161 7.363 ( -10.633 1.278 0.000) 10.710 7.531 ( 0.018 -0.275 0.000) 0.275 7.631 ( -2.910 -22.384 0.000) 22.573 7.905 ( 4.513 4.995 0.000) 6.731 8.052 ( -6.270 -4.043 0.000) 7.460 8.194 ( 2.702 4.611 0.000) 5.344 8.233 ( 0.731 2.288 0.000) 2.402 8.320 ( -0.652 0.785 0.000) 1.021 8.395 ( 3.157 0.969 0.000) 3.302 8.413 ( -1.141 -4.475 0.000) 4.618 8.555 ( 7.065 4.515 0.000) 8.384 8.629 ( -2.755 7.616 0.000) 8.099 8.711 ( -7.025 -8.262 0.000) 10.845 8.720 ( 4.135 2.535 0.000) 4.850 8.940 ( 0.593 1.246 0.000) 1.380 9.082 ( 4.176 2.108 0.000) 4.678 9.132 ( -4.789 -1.824 0.000) 5.125 9.323 ( -3.100 -9.780 0.000) 10.259 9.369 ( 4.526 5.821 0.000) 7.373 9.808 ( -1.051 2.133 0.000) 2.378 9.892 ( -0.033 -1.814 0.000) 1.814 9.905 ( 7.327 12.050 0.000) 14.102 10.039 ( -0.505 5.163 0.000) 5.188 10.070 ( -0.848 0.310 0.000) 0.903 10.086 ( 0.399 -2.456 0.000) 2.489 10.093 ( -0.217 -2.574 0.000) 2.583 10.247 ( -6.999 -10.678 0.000) 12.768 10.337 ( -0.945 0.025 0.000) 0.946 10.426 ( -2.015 2.300 0.000) 3.058 10.592 ( 3.540 4.042 0.000) 5.373 10.598 ( -0.736 -11.347 0.000) 11.371 10.656 ( 1.438 0.750 0.000) 1.622 10.745 ( -1.420 -6.259 0.000) 6.418 10.745 ( 5.194 -2.733 0.000) 5.869 10.770 ( -8.403 3.798 0.000) 9.221 10.841 ( -7.060 -4.468 0.000) 8.354 10.859 ( -2.190 -7.198 0.000) 7.524 11.053 ( 0.661 -0.544 0.000) 0.856 11.157 ( -0.732 -2.744 0.000) 2.840 11.486 ( 4.229 5.408 0.000) 6.865 11.587 ( 1.749 1.057 0.000) 2.044 11.640 ( -4.676 -4.256 0.000) 6.322 11.826 ( 3.720 5.675 0.000) 6.785 11.934 ( -0.268 -0.580 0.000) 0.639 11.975 ( 3.345 4.995 0.000) 6.012 12.037 ( -1.321 0.398 0.000) 1.379 12.138 ( 2.704 4.014 0.000) 4.840 12.276 ( -3.764 -1.059 0.000) 3.910 12.334 ( 9.631 9.388 0.000) 13.449 12.457 ( 2.046 13.776 0.000) 13.927 12.501 ( -5.712 -0.180 0.000) 5.715 12.643 ( 13.386 -9.534 0.000) 16.434 12.703 ( -8.510 -0.422 0.000) 8.520 12.864 ( -5.841 -8.084 0.000) 9.973 12.932 ( 8.182 7.251 0.000) 10.932 12.967 ( -4.161 -6.781 0.000) 7.956 12.999 ( -7.977 -12.653 0.000) 14.958 13.361 ( -4.204 3.734 0.000) 5.623 13.385 ( 5.569 7.729 0.000) 9.526 13.434 ( -0.630 -11.133 0.000) 11.151 13.655 ( -6.580 -9.314 0.000) 11.404 13.713 ( -0.452 2.416 0.000) 2.458 13.939 ( -3.080 -1.934 0.000) 3.637 14.027 ( -5.387 3.966 0.000) 6.689 14.093 ( 6.819 -0.909 0.000) 6.880 14.325 ( -1.867 -5.213 0.000) 5.537 14.327 ( 7.257 6.966 0.000) 10.059 14.433 ( -3.747 -4.476 0.000) 5.837 14.602 ( -8.143 -12.967 0.000) 15.312 14.686 ( 6.686 9.846 0.000) 11.902 14.956 ( -4.229 -7.070 0.000) 8.238 15.385 ( 1.785 2.729 0.000) 3.261 15.559 ( 1.533 5.034 0.000) 5.262 15.676 ( -0.852 -3.351 0.000) 3.458 15.739 ( 7.528 11.175 0.000) 13.475 15.867 ( 1.244 3.265 0.000) 3.494 15.887 ( 4.311 5.188 0.000) 6.745 15.940 ( 0.749 5.613 0.000) 5.662 16.028 ( -0.935 -3.705 0.000) 3.821 16.091 ( 0.878 15.627 0.000) 15.651 16.286 ( 11.039 1.087 0.000) 11.092 16.594 ( -12.033 -12.899 0.000) 17.640 16.723 ( -0.433 -0.870 0.000) 0.972 16.770 ( -3.437 -7.390 0.000) 8.150 17.354 ( 2.057 4.554 0.000) 4.997 17.454 ( -0.474 -2.856 0.000) 2.895 17.634 ( 0.685 1.156 0.000) 1.343 17.661 ( -0.550 -1.152 0.000) 1.277 17.673 ( 0.203 3.353 0.000) 3.359 17.694 ( -0.722 -0.519 0.000) 0.889 17.719 ( 0.677 -1.514 0.000) 1.658 17.796 ( 1.652 2.005 0.000) 2.598 17.858 ( -1.388 -1.943 0.000) 2.388 18.301 ( 0.283 0.446 0.000) 0.528 18.462 ( 1.406 2.985 0.000) 3.300 19.168 ( 2.766 5.832 0.000) 6.455 19.315 ( -0.474 -3.676 0.000) 3.707 19.409 ( 0.290 -0.496 0.000) 0.574 19.451 ( -3.282 -2.690 0.000) 4.243 19.487 ( -0.608 -1.201 0.000) 1.346 19.767 ( -0.666 -0.579 0.000) 0.883 19.828 ( 0.094 -0.146 0.000) 0.173 19.922 ( -0.588 1.123 0.000) 1.267 19.952 ( 0.486 -2.040 0.000) 2.097 20.170 ( 0.224 1.212 0.000) 1.232 20.216 ( -0.344 -1.444 0.000) 1.484 20.238 ( 0.349 0.580 0.000) 0.677 20.465 ( -2.299 -4.130 0.000) 4.727 20.553 ( 2.979 6.574 0.000) 7.217 20.664 ( -1.404 -3.540 0.000) 3.808 20.847 ( -0.171 -0.310 0.000) 0.354 20.969 ( -3.816 -6.694 0.000) 7.706 21.090 ( -0.310 -0.904 0.000) 0.955 21.253 ( 0.463 2.838 0.000) 2.876 21.309 ( -0.202 -2.120 0.000) 2.129 21.441 ( 2.812 3.922 0.000) 4.826 21.505 ( -0.229 -0.245 0.000) 0.335 21.528 ( -2.190 -2.462 0.000) 3.295 22.004 ( 1.206 1.973 0.000) 2.313 22.100 ( -1.646 -3.718 0.000) 4.066 22.204 ( -0.027 0.960 0.000) 0.960 22.486 ( 7.758 5.789 0.000) 9.680 22.608 ( -5.316 -0.698 0.000) 5.361 22.892 ( -2.331 -3.448 0.000) 4.162 23.194 ( 1.084 0.157 0.000) 1.095 28.284 ( 0.474 0.814 0.000) 0.942 28.314 ( -0.748 -1.207 0.000) 1.420 28.362 ( 0.235 0.374 0.000) 0.441 28.587 ( 1.767 1.108 0.000) 2.086 28.604 ( -0.682 0.791 0.000) 1.044 28.781 ( -0.437 -0.819 0.000) 0.928 30.171 ( 6.452 11.175 0.000) 12.904 30.450 ( -6.745 -11.683 0.000) 13.490 30.515 ( 5.330 9.274 0.000) 10.696 30.734 ( -5.236 -9.106 0.000) 10.504 36.463 ( -0.340 -0.598 0.000) 0.688 36.982 ( 0.727 1.802 0.000) 1.943 36.987 ( 0.940 1.116 0.000) 1.459 37.201 ( -0.171 -0.297 0.000) 0.343 37.750 ( -1.626 -2.646 0.000) 3.106 38.033 ( 1.269 1.728 0.000) 2.144 38.118 ( -2.567 -4.003 0.000) 4.755 38.909 ( 2.243 2.407 0.000) 3.291 38.968 ( -1.413 -1.125 0.000) 1.806 39.165 ( 0.198 0.464 0.000) 0.504 39.442 ( 4.529 7.996 0.000) 9.189 39.589 ( -2.524 -4.713 0.000) 5.346 39.929 ( 1.477 2.301 0.000) 2.735 40.350 ( 0.616 1.216 0.000) 1.363 40.770 ( 5.565 9.974 0.000) 11.422 41.069 ( -7.662 -13.470 0.000) 15.497 41.807 ( 0.827 1.438 0.000) 1.659 42.482 ( 1.077 2.353 0.000) 2.588 42.605 ( -3.240 -5.977 0.000) 6.799 43.108 ( 0.874 1.422 0.000) 1.669 ======================= Grid point 55 (10/36) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 0.000 49.451) 49.451 1.008 ( 0.000 0.000 49.451) 49.451 2.038 ( 0.000 0.000 97.437) 97.437 4.390 ( -0.000 0.000 -20.096) 20.096 4.390 ( 0.000 -0.000 -20.096) 20.096 5.205 ( -0.000 0.000 12.502) 12.502 5.245 ( 0.000 0.000 -14.557) 14.557 5.245 ( -0.000 0.000 -14.557) 14.557 5.871 ( -0.000 0.000 -12.255) 12.255 5.871 ( 0.000 0.000 -12.255) 12.255 5.903 ( -0.000 0.000 -7.185) 7.185 6.471 ( 0.000 0.000 29.759) 29.759 6.471 ( 0.000 0.000 29.759) 29.759 6.533 ( 0.000 0.000 -5.999) 5.999 6.602 ( 0.000 0.000 -7.055) 7.055 6.808 ( 0.000 0.000 19.494) 19.494 6.808 ( 0.000 0.000 19.494) 19.494 6.813 ( -0.000 0.000 16.657) 16.657 6.813 ( -0.000 0.000 16.657) 16.657 7.564 ( 0.000 0.000 -3.734) 3.734 7.735 ( 0.000 0.000 -3.026) 3.026 7.735 ( 0.000 0.000 -3.026) 3.026 7.789 ( 0.000 -0.000 -13.881) 13.881 7.910 ( 0.000 -0.000 12.809) 12.809 8.168 ( 0.000 0.000 -14.320) 14.320 8.337 ( 0.000 0.000 17.157) 17.157 8.337 ( 0.000 0.000 17.157) 17.157 8.353 ( 0.000 -0.000 0.755) 0.755 8.353 ( 0.000 0.000 0.755) 0.755 8.622 ( 0.000 0.000 1.482) 1.482 8.831 ( 0.000 -0.000 3.981) 3.981 8.968 ( 0.000 0.000 2.342) 2.342 8.970 ( -0.000 0.000 7.343) 7.343 8.970 ( -0.000 0.000 7.343) 7.343 9.229 ( 0.000 -0.000 15.419) 15.419 9.293 ( 0.000 -0.000 -3.960) 3.960 9.293 ( 0.000 -0.000 -3.960) 3.960 9.311 ( 0.000 -0.000 -5.310) 5.310 9.769 ( -0.000 0.000 -19.706) 19.706 9.805 ( -0.000 0.000 -9.178) 9.178 9.805 ( -0.000 0.000 -9.178) 9.178 9.932 ( 0.000 -0.000 11.705) 11.705 9.994 ( 0.000 -0.000 -9.685) 9.685 9.994 ( 0.000 0.000 -9.685) 9.685 10.291 ( 0.000 -0.000 1.106) 1.106 10.291 ( 0.000 -0.000 1.106) 1.106 10.458 ( 0.000 0.000 5.621) 5.621 10.557 ( 0.000 0.000 -14.990) 14.990 10.557 ( 0.000 0.000 -14.990) 14.990 10.674 ( 0.000 -0.000 -2.809) 2.809 10.680 ( -0.000 0.000 -8.519) 8.519 10.680 ( 0.000 -0.000 -8.519) 8.519 10.703 ( -0.000 -0.000 3.048) 3.048 11.041 ( 0.000 0.000 2.924) 2.924 11.041 ( 0.000 -0.000 2.924) 2.924 11.160 ( 0.000 0.000 -1.280) 1.280 11.160 ( 0.000 0.000 -1.280) 1.280 11.439 ( 0.000 0.000 -16.811) 16.811 11.439 ( -0.000 0.000 -16.811) 16.811 11.680 ( 0.000 -0.000 -19.479) 19.479 11.763 ( 0.000 0.000 5.154) 5.154 11.831 ( -0.000 0.000 14.001) 14.001 11.831 ( -0.000 0.000 14.001) 14.001 11.891 ( 0.000 0.000 8.646) 8.646 11.891 ( 0.000 0.000 8.646) 8.646 12.177 ( 0.000 0.000 4.689) 4.689 12.209 ( 0.000 -0.000 10.321) 10.321 12.209 ( 0.000 0.000 10.321) 10.321 12.282 ( -0.000 0.000 2.027) 2.027 12.282 ( -0.000 0.000 2.027) 2.027 12.435 ( 0.000 0.000 1.406) 1.406 12.435 ( -0.000 -0.000 1.406) 1.406 12.729 ( 0.000 0.000 -1.518) 1.518 13.153 ( -0.000 -0.000 -10.276) 10.276 13.248 ( 0.000 0.000 -9.173) 9.173 13.248 ( 0.000 0.000 -9.173) 9.173 13.690 ( 0.000 0.000 14.867) 14.867 13.883 ( 0.000 -0.000 4.890) 4.890 13.883 ( 0.000 0.000 4.890) 4.890 14.023 ( 0.000 -0.000 3.914) 3.914 14.045 ( -0.000 0.000 2.832) 2.832 14.045 ( 0.000 -0.000 2.832) 2.832 14.397 ( -0.000 0.000 3.663) 3.663 14.490 ( 0.000 0.000 5.662) 5.662 14.547 ( 0.000 0.000 -3.898) 3.898 14.547 ( 0.000 -0.000 -3.898) 3.898 14.775 ( 0.000 0.000 -11.556) 11.556 14.775 ( 0.000 0.000 -11.556) 11.556 14.972 ( 0.000 -0.000 0.448) 0.448 15.011 ( 0.000 0.000 -2.940) 2.940 15.016 ( -0.000 0.000 -6.726) 6.726 15.016 ( 0.000 0.000 -6.726) 6.726 15.112 ( 0.000 -0.000 1.414) 1.414 15.112 ( 0.000 0.000 1.414) 1.414 15.342 ( 0.000 0.000 3.036) 3.036 15.342 ( 0.000 0.000 3.036) 3.036 15.396 ( 0.000 0.000 4.034) 4.034 15.773 ( -0.000 -0.000 5.922) 5.922 15.773 ( -0.000 0.000 5.922) 5.922 15.786 ( -0.000 0.000 -10.205) 10.205 16.032 ( 0.000 0.000 -10.434) 10.434 16.953 ( 0.000 -0.000 -9.266) 9.266 16.953 ( -0.000 0.000 -9.266) 9.266 16.965 ( 0.000 0.000 -27.425) 27.425 17.019 ( -0.000 0.000 -28.611) 28.611 17.019 ( 0.000 0.000 -28.611) 28.611 17.228 ( 0.000 0.000 15.631) 15.631 17.953 ( 0.000 -0.000 9.778) 9.778 18.028 ( 0.000 0.000 17.245) 17.245 18.028 ( 0.000 -0.000 17.245) 17.245 18.103 ( -0.000 0.000 15.191) 15.191 18.103 ( 0.000 0.000 15.191) 15.191 18.317 ( -0.000 -0.000 8.058) 8.058 19.000 ( 0.000 -0.000 0.687) 0.687 19.000 ( -0.000 0.000 0.687) 0.687 19.198 ( 0.000 0.000 -14.224) 14.224 19.476 ( 0.000 0.000 -2.104) 2.104 19.476 ( 0.000 0.000 -2.104) 2.104 19.677 ( -0.000 -0.000 2.815) 2.815 19.803 ( 0.000 0.000 -0.995) 0.995 19.871 ( -0.000 0.000 3.170) 3.170 19.871 ( 0.000 -0.000 3.170) 3.170 20.189 ( 0.000 0.000 -7.443) 7.443 20.195 ( 0.000 0.000 -1.948) 1.948 20.195 ( 0.000 -0.000 -1.948) 1.948 20.303 ( 0.000 0.000 11.594) 11.594 20.409 ( -0.000 0.000 -3.908) 3.908 21.005 ( 0.000 -0.000 2.417) 2.417 21.005 ( 0.000 0.000 2.417) 2.417 21.062 ( 0.000 -0.000 -2.664) 2.664 21.077 ( 0.000 0.000 0.668) 0.668 21.077 ( -0.000 0.000 0.668) 0.668 21.464 ( -0.000 0.000 5.384) 5.384 21.464 ( -0.000 0.000 5.384) 5.384 21.524 ( 0.000 0.000 -1.506) 1.506 21.524 ( 0.000 -0.000 -1.506) 1.506 21.693 ( 0.000 0.000 4.360) 4.360 22.001 ( 0.000 -0.000 -2.100) 2.100 22.001 ( 0.000 0.000 -2.100) 2.100 22.194 ( 0.000 0.000 6.183) 6.183 22.273 ( 0.000 0.000 -0.821) 0.821 22.273 ( 0.000 0.000 -0.821) 0.821 22.546 ( 0.000 0.000 4.485) 4.485 23.587 ( 0.000 0.000 -5.898) 5.898 28.305 ( 0.000 0.000 3.214) 3.214 28.310 ( -0.000 0.000 0.037) 0.037 28.310 ( -0.000 0.000 0.037) 0.037 28.497 ( 0.000 -0.000 -2.422) 2.422 28.497 ( 0.000 0.000 -2.422) 2.422 28.804 ( 0.000 0.000 -3.975) 3.975 29.604 ( 0.000 -0.000 2.071) 2.071 29.906 ( -0.000 0.000 -2.494) 2.494 31.139 ( -0.000 0.000 0.597) 0.597 31.209 ( 0.000 0.000 -0.483) 0.483 36.867 ( 0.000 0.000 7.366) 7.366 36.867 ( 0.000 0.000 7.366) 7.366 37.302 ( 0.000 0.000 5.174) 5.174 37.937 ( 0.000 0.000 -11.080) 11.080 37.937 ( 0.000 0.000 -11.080) 11.080 38.164 ( -0.000 0.000 -8.133) 8.133 38.789 ( -0.000 0.000 4.613) 4.613 38.789 ( 0.000 0.000 4.613) 4.613 38.958 ( 0.000 0.000 -0.241) 0.241 38.958 ( -0.000 0.000 -0.241) 0.241 39.713 ( 0.000 0.000 2.587) 2.587 39.713 ( -0.000 0.000 2.587) 2.587 40.016 ( 0.000 0.000 1.753) 1.753 40.020 ( 0.000 0.000 1.297) 1.297 40.104 ( 0.000 0.000 -3.788) 3.788 40.104 ( 0.000 0.000 -3.788) 3.788 41.854 ( 0.000 0.000 7.902) 7.902 41.854 ( -0.000 0.000 7.902) 7.902 42.823 ( 0.000 0.000 -7.028) 7.028 42.823 ( 0.000 0.000 -7.028) 7.028 ======================= Grid point 56 (11/36) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 34.872 19.415 33.651) 52.205 1.748 ( 39.685 23.389 39.751) 60.845 2.494 ( 44.431 25.822 69.688) 86.587 4.430 ( 1.604 0.906 -15.140) 15.251 4.538 ( 10.547 6.182 -14.632) 19.067 5.079 ( -12.613 -3.893 -7.969) 15.419 5.191 ( 1.819 -8.538 -1.533) 8.864 5.273 ( 0.583 6.966 -8.301) 10.853 5.692 ( -7.596 -15.284 -3.824) 17.490 5.799 ( -12.224 10.178 0.302) 15.910 5.941 ( 5.604 -3.042 -5.508) 8.426 6.325 ( -2.055 -11.211 7.814) 13.819 6.362 ( -10.124 3.279 13.966) 17.558 6.632 ( -0.610 -2.003 5.659) 6.034 6.655 ( 5.069 6.528 -0.681) 8.293 6.845 ( 6.347 1.699 11.334) 13.101 6.897 ( 5.212 4.871 10.917) 13.041 6.972 ( 12.286 1.285 19.594) 23.163 7.031 ( 14.201 12.477 19.364) 27.062 7.418 ( -7.455 -4.537 -7.317) 11.389 7.747 ( 0.040 0.290 -7.610) 7.616 7.831 ( 2.989 2.890 -13.808) 14.420 7.859 ( 5.077 1.871 -1.464) 5.605 7.951 ( 3.855 2.297 13.387) 14.120 8.134 ( -0.774 -0.562 -4.821) 4.915 8.299 ( -2.694 1.572 10.260) 10.724 8.337 ( 3.497 -3.949 15.006) 15.906 8.416 ( 0.224 7.458 3.542) 8.259 8.444 ( 6.910 -0.622 9.562) 11.814 8.682 ( -11.325 -7.086 3.714) 13.866 8.768 ( 10.247 6.261 -0.182) 12.010 8.845 ( 0.012 0.134 2.358) 2.362 8.885 ( -5.912 -3.682 6.473) 9.508 9.081 ( -7.999 -2.461 -0.297) 8.374 9.156 ( -4.994 -6.073 6.043) 9.916 9.183 ( 0.597 1.323 5.706) 5.888 9.288 ( -1.275 -0.488 -1.738) 2.210 9.379 ( 0.671 0.491 1.860) 2.037 9.731 ( -1.272 -0.196 -9.490) 9.577 9.761 ( -0.981 -0.816 -17.270) 17.317 9.824 ( 1.192 0.118 -10.704) 10.771 9.952 ( -2.947 -1.543 -5.981) 6.844 10.002 ( -0.698 0.779 -7.286) 7.361 10.053 ( 5.271 2.238 4.152) 7.073 10.274 ( -0.114 -2.197 -2.322) 3.199 10.316 ( 0.402 2.053 -1.741) 2.722 10.446 ( -5.883 -3.960 -2.593) 7.551 10.499 ( -1.485 -2.571 -8.708) 9.200 10.541 ( -5.136 1.565 -13.395) 14.431 10.598 ( 0.496 -1.509 -12.556) 12.656 10.661 ( 2.659 6.698 2.813) 7.736 10.719 ( 6.639 -3.591 -1.244) 7.649 10.901 ( 5.269 5.796 -2.106) 8.111 11.043 ( -2.569 -4.125 -1.219) 5.011 11.060 ( -6.439 -3.287 -3.980) 8.253 11.099 ( 1.821 5.201 0.187) 5.514 11.137 ( 3.318 -1.317 -3.154) 4.763 11.418 ( -5.332 -5.099 -7.870) 10.787 11.441 ( -2.613 1.378 -14.265) 14.568 11.581 ( -6.813 -4.635 -3.675) 9.023 11.686 ( -8.328 -2.398 5.977) 10.528 11.747 ( -1.203 -6.474 3.338) 7.382 11.829 ( 1.092 5.376 0.443) 5.503 11.905 ( 0.090 -1.463 8.099) 8.231 11.958 ( 2.663 3.353 4.995) 6.579 12.019 ( -1.001 -3.225 13.499) 13.915 12.056 ( -4.501 -0.985 5.918) 7.500 12.100 ( -1.621 1.160 11.746) 11.914 12.350 ( -3.211 -5.333 -0.015) 6.225 12.413 ( 0.380 -1.880 3.240) 3.765 12.582 ( 12.686 6.053 -1.002) 14.092 12.631 ( 8.926 10.851 0.255) 14.053 12.817 ( 8.345 3.433 -0.994) 9.078 13.110 ( -3.158 -2.902 -7.485) 8.627 13.166 ( -5.619 -1.857 -8.071) 10.009 13.265 ( 1.473 0.442 -4.518) 4.773 13.596 ( -5.788 -3.165 8.109) 10.454 13.693 ( -12.957 -8.871 7.018) 17.200 13.800 ( -8.795 0.312 2.881) 9.260 13.871 ( -0.680 -3.667 2.815) 4.673 13.978 ( -6.032 -5.568 6.638) 10.557 14.034 ( -5.698 -0.672 3.793) 6.878 14.286 ( -7.061 -7.463 0.848) 10.309 14.452 ( -8.237 -0.739 2.443) 8.624 14.510 ( 1.088 -0.492 1.912) 2.254 14.599 ( -3.131 3.260 3.558) 5.752 14.657 ( 2.862 -11.597 7.600) 14.158 14.791 ( -5.062 7.769 -4.076) 10.129 14.918 ( 1.837 -3.020 0.234) 3.543 14.970 ( -7.502 -1.470 2.491) 8.040 15.054 ( -1.132 1.221 2.989) 3.421 15.137 ( 9.395 0.855 -6.612) 11.520 15.203 ( 7.619 7.310 -7.571) 12.993 15.228 ( 10.470 3.609 -2.452) 11.343 15.354 ( 6.971 -1.759 -5.345) 8.958 15.453 ( 3.061 10.147 -5.370) 11.882 15.593 ( 13.627 5.429 -15.405) 21.272 15.771 ( -2.241 1.327 -1.746) 3.135 15.805 ( 3.869 -1.437 -4.321) 5.975 16.025 ( -0.378 1.505 -5.027) 5.261 16.241 ( 21.853 11.943 -22.834) 33.788 16.903 ( -4.202 -2.473 -25.792) 26.249 16.953 ( -0.102 0.044 -8.817) 8.817 16.985 ( 2.756 1.623 -11.349) 11.791 17.059 ( 3.194 1.489 -24.485) 24.737 17.088 ( 4.646 3.084 -24.527) 25.153 17.192 ( -2.067 -1.344 10.534) 10.819 17.862 ( -3.718 -2.019 8.374) 9.382 18.034 ( 0.591 0.319 17.026) 17.039 18.092 ( -0.939 -0.510 16.521) 16.556 18.103 ( 0.080 -0.054 15.465) 15.465 18.176 ( 7.103 4.066 14.717) 16.839 18.327 ( 0.746 0.438 7.841) 7.888 18.822 ( -17.405 -10.149 10.936) 22.925 19.022 ( 1.364 1.920 0.763) 2.475 19.056 ( 3.568 0.974 0.780) 3.780 19.465 ( -1.185 -0.577 -2.113) 2.491 19.641 ( -1.494 -1.263 3.462) 3.976 19.660 ( 4.612 3.082 -10.506) 11.880 19.772 ( -0.629 -0.394 -3.363) 3.444 19.868 ( -0.233 -0.230 3.336) 3.352 19.999 ( 6.680 3.833 3.510) 8.464 20.124 ( -3.019 -1.896 -1.608) 3.911 20.160 ( -2.400 -1.280 -3.281) 4.262 20.190 ( -1.210 -0.130 -3.882) 4.068 20.297 ( 0.219 -0.409 10.515) 10.525 20.457 ( 1.937 1.156 -0.418) 2.294 20.832 ( -10.481 -5.734 23.110) 26.015 20.943 ( -4.871 -3.182 2.678) 6.405 21.075 ( -1.431 -0.259 -0.424) 1.515 21.100 ( 2.174 0.713 -1.998) 3.038 21.114 ( 3.576 1.657 -0.701) 4.003 21.278 ( -13.961 -7.967 5.406) 16.958 21.441 ( -1.317 -0.936 3.518) 3.872 21.479 ( -4.036 -0.251 0.106) 4.045 21.536 ( 0.814 -0.004 0.298) 0.867 21.692 ( 0.192 -1.289 6.286) 6.420 21.886 ( -1.611 -0.047 -2.984) 3.391 22.029 ( 2.205 0.879 -2.348) 3.339 22.047 ( 4.416 2.292 -3.095) 5.860 22.244 ( -2.369 -1.130 -1.328) 2.941 22.569 ( 3.537 2.011 -0.054) 4.069 22.653 ( 6.962 3.875 -6.648) 10.377 23.508 ( -6.844 -3.864 -6.321) 10.086 28.287 ( -0.726 -0.412 1.011) 1.311 28.322 ( 0.808 0.411 -0.004) 0.907 28.337 ( 1.184 0.716 1.028) 1.723 28.495 ( -0.197 0.502 -2.462) 2.520 28.504 ( 0.999 -0.030 -2.653) 2.835 28.799 ( -0.521 -0.295 -3.876) 3.922 29.667 ( 5.517 3.185 2.077) 6.701 29.976 ( 6.109 3.526 -2.665) 7.540 31.058 ( -6.981 -4.031 0.575) 8.082 31.138 ( -5.343 -3.084 -1.385) 6.323 36.878 ( 0.755 0.496 8.089) 8.139 36.890 ( 2.013 1.104 7.104) 7.466 37.289 ( -1.368 -0.789 5.315) 5.544 37.613 ( -43.675 -25.110 57.039) 76.102 37.926 ( -1.150 -0.608 -10.665) 10.744 37.968 ( 2.019 1.004 -11.661) 11.877 38.089 ( -5.048 -3.115 -5.946) 8.399 38.812 ( 1.308 2.229 4.533) 5.218 38.882 ( 7.694 2.750 1.931) 8.396 38.973 ( 1.391 1.241 -0.010) 1.865 39.493 ( -12.587 -7.431 1.901) 14.740 39.688 ( -1.813 -0.229 -2.099) 2.782 39.744 ( 2.839 1.047 2.638) 4.015 40.139 ( 3.005 1.682 -3.816) 5.140 40.242 ( 13.451 7.737 3.078) 15.819 41.544 ( 17.272 9.925 -31.514) 37.282 41.841 ( -0.936 -0.388 7.696) 7.762 41.987 ( 19.177 10.930 -13.872) 26.070 42.801 ( -1.310 -0.428 -7.884) 8.004 42.821 ( -0.056 -0.325 -7.074) 7.082 ======================= Grid point 57 (12/36) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 37.802 18.664 23.243) 48.141 2.495 ( 31.213 19.000 45.147) 58.082 3.757 ( 55.295 36.818 27.843) 72.030 4.320 ( -11.898 -8.657 4.225) 15.308 4.553 ( -13.572 -4.561 0.863) 14.344 4.947 ( 1.138 -3.213 1.332) 3.659 5.187 ( 6.370 -3.955 -5.652) 9.389 5.403 ( 5.217 8.521 -10.033) 14.160 5.488 ( -0.141 -7.319 -6.905) 10.063 5.780 ( -2.812 13.268 -1.038) 13.602 6.008 ( 4.861 1.810 2.386) 5.709 6.191 ( -0.882 -6.897 5.761) 9.030 6.332 ( 0.964 1.374 -6.630) 6.839 6.579 ( -4.231 -1.375 5.940) 7.421 6.671 ( -3.066 -4.234 7.240) 8.930 6.938 ( -3.724 5.240 -1.308) 6.560 7.006 ( 4.017 -0.035 11.615) 12.290 7.232 ( 16.643 0.600 8.590) 18.739 7.307 ( -0.123 -2.307 -15.703) 15.872 7.390 ( 11.036 12.792 12.600) 21.076 7.719 ( -2.085 -1.222 -7.748) 8.116 7.847 ( -3.529 -2.446 7.866) 8.962 7.892 ( -3.146 4.516 -11.514) 12.762 8.083 ( 4.972 3.244 11.995) 13.384 8.160 ( 3.266 -0.189 10.365) 10.869 8.278 ( 0.118 -3.095 6.475) 7.178 8.344 ( -1.834 -2.466 11.750) 12.145 8.441 ( -0.656 3.527 8.088) 8.848 8.543 ( 2.407 -1.229 11.336) 11.654 8.572 ( 4.493 3.042 6.723) 8.639 8.747 ( -5.481 -10.044 0.224) 11.445 8.834 ( 1.735 -1.313 0.326) 2.200 8.866 ( -6.679 5.634 -1.316) 8.836 9.010 ( 2.112 -3.386 5.616) 6.889 9.045 ( 0.887 7.058 5.450) 8.962 9.185 ( -1.174 -2.295 4.351) 5.057 9.243 ( -1.035 -2.607 0.329) 2.824 9.378 ( 0.118 2.388 1.631) 2.894 9.691 ( -6.181 -2.255 -8.887) 11.058 9.783 ( 3.455 2.588 -8.849) 9.845 9.839 ( 0.403 -1.706 -13.629) 13.742 9.890 ( -1.313 -0.919 -5.027) 5.276 9.972 ( -1.160 -2.123 -3.706) 4.425 10.110 ( -1.767 1.884 1.507) 2.991 10.229 ( 0.356 -9.188 -5.688) 10.812 10.270 ( -5.044 0.920 -5.231) 7.324 10.352 ( -6.991 -1.343 -11.678) 13.677 10.453 ( -0.521 2.073 -5.731) 6.117 10.477 ( -1.822 -0.928 -9.202) 9.427 10.535 ( -5.556 0.913 -5.959) 8.198 10.751 ( -3.536 -9.836 0.257) 10.455 10.823 ( 1.566 -5.432 -1.062) 5.752 10.860 ( 0.474 -0.566 -4.788) 4.845 10.915 ( -5.068 5.226 -0.985) 7.346 11.006 ( 1.821 1.598 7.969) 8.330 11.104 ( -2.732 -6.253 -1.542) 6.996 11.218 ( 0.101 0.371 -8.067) 8.076 11.305 ( -0.135 1.587 -0.369) 1.635 11.362 ( -1.278 -0.106 3.056) 3.315 11.450 ( -3.783 3.445 -9.458) 10.754 11.655 ( -2.570 1.754 -2.801) 4.187 11.691 ( 3.334 -3.839 3.151) 5.982 11.855 ( -3.034 1.702 5.595) 6.588 11.943 ( 3.342 -2.321 2.845) 4.964 11.980 ( 2.512 3.616 -1.408) 4.623 12.012 ( 1.776 1.244 4.872) 5.333 12.138 ( 3.730 6.172 8.061) 10.816 12.173 ( -1.386 2.303 0.593) 2.752 12.193 ( 0.827 -6.242 5.059) 8.077 12.398 ( 4.443 -6.986 5.358) 9.862 12.652 ( -4.285 -1.542 -2.533) 5.211 12.831 ( -3.521 10.712 -5.858) 12.707 12.967 ( 6.204 -2.973 -2.560) 7.341 13.010 ( 0.464 -5.666 -0.465) 5.704 13.140 ( -0.600 3.053 -1.932) 3.662 13.241 ( -4.580 0.874 -7.020) 8.428 13.434 ( -6.458 -5.419 6.634) 10.728 13.538 ( -5.960 0.891 0.778) 6.077 13.667 ( -1.846 3.022 0.884) 3.650 13.775 ( -2.337 -7.769 0.620) 8.136 13.873 ( -8.766 7.666 2.355) 11.881 13.899 ( -1.171 -12.174 2.666) 12.518 14.142 ( 0.106 -9.932 7.048) 12.179 14.222 ( -12.845 -3.394 6.436) 14.762 14.466 ( -4.026 -1.274 4.597) 6.242 14.541 ( 0.437 -2.193 6.770) 7.130 14.701 ( -3.718 6.233 -0.865) 7.309 14.766 ( -1.696 -0.980 1.648) 2.560 14.787 ( -3.750 -3.169 4.385) 6.583 14.994 ( -6.514 2.336 2.532) 7.369 15.035 ( 6.492 -1.687 3.083) 7.382 15.297 ( 10.310 -4.493 -7.450) 13.491 15.349 ( 4.696 6.890 -7.667) 11.327 15.480 ( 9.452 3.579 -4.862) 11.216 15.532 ( 7.243 3.461 -7.235) 10.807 15.579 ( 4.453 10.049 -13.248) 17.214 15.728 ( -3.150 2.044 -1.888) 4.203 15.823 ( 9.781 -0.022 -12.958) 16.236 15.872 ( 4.406 -1.111 -4.648) 6.500 16.089 ( 4.056 7.247 -1.507) 8.441 16.497 ( 4.307 1.036 -24.411) 24.810 16.790 ( -5.728 -3.527 -23.523) 24.466 16.947 ( -0.544 -0.236 0.884) 1.065 17.035 ( -0.021 -0.196 -11.500) 11.502 17.122 ( 3.997 3.377 -14.775) 15.674 17.204 ( 4.682 3.341 -18.786) 19.647 17.229 ( 6.095 2.011 -7.494) 9.867 17.796 ( -3.009 -1.059 3.459) 4.705 18.051 ( 0.655 -0.077 16.149) 16.163 18.072 ( -0.443 0.155 18.452) 18.458 18.107 ( 0.525 0.095 16.175) 16.184 18.262 ( 0.108 -0.179 17.949) 17.950 18.346 ( 0.836 0.490 7.410) 7.473 18.526 ( -8.398 -5.102 14.396) 17.430 19.076 ( 2.371 2.431 0.478) 3.429 19.172 ( 7.227 2.911 0.505) 7.808 19.422 ( -2.824 -1.081 -2.084) 3.672 19.603 ( -1.410 -0.497 5.561) 5.758 19.664 ( -3.756 -2.685 -6.031) 7.595 19.776 ( 0.631 0.443 -3.263) 3.353 19.864 ( 0.525 -0.353 3.733) 3.786 19.964 ( -4.979 -2.869 1.086) 5.848 20.097 ( -3.330 -1.043 1.133) 3.669 20.161 ( -0.623 -0.885 -4.226) 4.362 20.225 ( 4.606 3.542 3.637) 6.855 20.324 ( 2.907 1.668 7.605) 8.311 20.424 ( -2.738 -2.410 11.505) 12.070 20.689 ( -3.878 -1.695 8.207) 9.234 20.821 ( -3.467 -3.899 5.177) 7.350 20.921 ( -10.653 -4.726 0.167) 11.655 21.112 ( 0.588 -1.837 -1.010) 2.177 21.153 ( -1.465 1.248 -2.189) 2.915 21.214 ( 4.579 3.065 -0.965) 5.594 21.391 ( -2.336 -2.768 0.916) 3.736 21.434 ( -1.062 3.021 3.103) 4.459 21.542 ( -0.290 0.376 1.686) 1.752 21.673 ( 0.339 -3.937 8.132) 9.042 21.902 ( -0.597 3.056 -7.896) 8.488 22.061 ( 1.236 -1.292 -1.659) 2.439 22.166 ( 4.071 -0.781 -1.256) 4.331 22.214 ( 0.992 4.746 -5.156) 7.078 22.639 ( 0.998 -1.188 -3.494) 3.823 22.721 ( 3.230 1.454 -4.499) 5.726 23.318 ( -9.693 -4.598 -7.229) 12.937 28.273 ( -0.531 -0.307 0.278) 0.673 28.337 ( 0.609 0.144 -0.513) 0.809 28.361 ( 0.908 0.627 2.108) 2.379 28.500 ( -0.287 1.119 -2.455) 2.713 28.529 ( 1.904 -0.123 -3.242) 3.761 28.783 ( -0.836 -0.446 -3.579) 3.703 29.835 ( 9.152 5.284 1.931) 10.743 30.157 ( 9.537 5.495 -3.160) 11.451 30.853 ( -10.774 -6.221 0.726) 12.462 30.992 ( -7.675 -4.427 -2.731) 9.272 36.878 ( -1.681 -0.678 18.396) 18.485 36.948 ( 3.019 1.431 6.413) 7.231 37.101 ( -8.031 -4.527 28.613) 30.061 37.270 ( -1.599 -0.937 5.143) 5.467 37.872 ( -4.126 -2.505 -7.425) 8.857 37.945 ( -2.190 -1.651 -8.360) 8.798 38.060 ( 1.594 0.931 -10.257) 10.421 38.866 ( 1.899 2.725 4.651) 5.716 38.989 ( 2.789 0.282 -0.046) 2.803 39.064 ( 4.462 2.485 -2.621) 5.740 39.276 ( -4.406 -2.484 2.450) 5.620 39.655 ( -2.467 -0.666 -2.938) 3.893 39.817 ( 3.624 1.949 2.676) 4.909 40.219 ( 3.885 1.961 -3.978) 5.896 40.518 ( 10.811 6.054 4.777) 13.280 41.525 ( -6.825 -4.053 -2.106) 8.212 41.820 ( -1.077 -0.313 7.784) 7.864 42.267 ( 3.839 1.646 -17.759) 18.244 42.802 ( -0.642 3.533 -11.492) 12.040 42.816 ( 1.284 -2.780 -7.350) 7.962 ======================= Grid point 58 (13/36) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( 25.284 10.798 18.061) 32.895 3.184 ( 28.618 16.945 35.303) 48.502 3.822 ( -25.867 -13.761 21.372) 36.266 4.141 ( -17.224 -2.633 4.157) 17.913 4.856 ( 2.221 12.673 14.021) 19.029 4.947 ( 24.539 -4.160 13.246) 28.194 5.276 ( 6.679 0.166 -2.167) 7.024 5.495 ( -1.891 2.382 -14.559) 14.873 5.604 ( 17.160 5.329 -0.616) 17.979 5.931 ( 4.948 9.164 -5.502) 11.779 6.083 ( -5.374 3.120 -1.642) 6.427 6.175 ( 0.748 -5.701 -1.892) 6.053 6.356 ( -9.088 -7.172 -0.621) 11.594 6.412 ( -0.098 10.509 -1.770) 10.658 6.577 ( 0.401 -11.948 1.028) 11.999 6.866 ( -6.306 3.533 -3.258) 7.928 7.090 ( 8.085 1.333 2.806) 8.661 7.255 ( -4.566 -2.858 -8.165) 9.782 7.483 ( 9.088 -0.791 -2.600) 9.486 7.543 ( -1.707 -1.732 -2.145) 3.243 7.667 ( -0.987 1.869 12.640) 12.816 7.786 ( -8.097 2.426 -1.942) 8.673 7.825 ( 1.762 1.335 1.875) 2.899 8.063 ( -4.637 -1.780 15.410) 16.191 8.218 ( -0.298 0.389 11.177) 11.188 8.260 ( 4.456 -3.766 22.943) 23.674 8.349 ( 1.293 3.307 0.083) 3.552 8.493 ( -2.345 3.100 3.068) 4.952 8.526 ( 0.439 -4.431 4.807) 6.553 8.592 ( 2.999 -1.256 4.768) 5.771 8.723 ( 3.729 -0.182 6.178) 7.219 8.799 ( -2.293 -0.485 4.376) 4.964 8.980 ( 4.246 8.121 11.073) 14.373 9.003 ( 5.814 -5.385 1.052) 7.995 9.065 ( -6.148 5.479 1.356) 8.346 9.185 ( -0.225 -0.125 6.275) 6.281 9.263 ( 4.923 -0.280 0.560) 4.962 9.430 ( -3.062 5.724 0.706) 6.530 9.549 ( -1.467 -4.224 -8.969) 10.022 9.749 ( -2.582 -2.980 -4.028) 5.636 9.832 ( -1.475 -2.047 -3.677) 4.460 9.915 ( 1.824 0.460 -8.137) 8.351 9.976 ( -7.364 -4.178 -4.740) 9.703 10.008 ( 5.087 0.309 -8.475) 9.889 10.154 ( -7.133 1.498 -3.894) 8.263 10.204 ( 1.038 -2.134 -12.327) 12.554 10.243 ( -0.380 -3.472 -17.727) 18.068 10.371 ( -8.233 -0.725 -7.566) 11.205 10.465 ( -1.017 2.544 -3.394) 4.362 10.518 ( 1.884 -1.149 -4.516) 5.026 10.558 ( -3.325 -4.722 8.293) 10.106 10.796 ( -0.374 0.351 4.314) 4.344 10.855 ( 1.629 -1.629 0.810) 2.442 10.964 ( -2.864 -0.770 1.531) 3.338 11.021 ( -0.795 5.384 -2.852) 6.145 11.052 ( 4.210 -5.699 0.873) 7.139 11.109 ( -4.867 -0.776 -3.218) 5.886 11.372 ( -0.965 5.281 -3.846) 6.604 11.412 ( 2.547 0.212 -3.821) 4.597 11.442 ( -0.961 -0.819 -4.306) 4.487 11.672 ( 2.341 -0.527 1.597) 2.882 11.759 ( 3.872 6.694 4.576) 8.986 11.856 ( -1.306 1.997 -1.120) 2.636 11.911 ( 0.098 -6.267 2.240) 6.656 12.033 ( 5.099 -0.088 -3.460) 6.162 12.062 ( 1.149 -1.520 3.628) 4.098 12.094 ( 0.029 1.462 3.098) 3.426 12.198 ( -4.121 0.836 5.028) 6.555 12.286 ( 2.746 2.932 0.204) 4.022 12.419 ( 1.903 -4.889 4.408) 6.852 12.563 ( -1.787 0.776 -3.521) 4.024 12.732 ( -6.719 -2.870 -3.961) 8.311 12.959 ( -1.163 4.010 -2.906) 5.087 13.004 ( 1.107 -6.820 -1.540) 7.078 13.121 ( 0.137 1.222 -4.887) 5.039 13.198 ( -4.056 1.191 -8.286) 9.302 13.444 ( -4.040 7.446 13.276) 15.749 13.481 ( 6.536 1.129 3.151) 7.343 13.621 ( -3.289 -5.320 -0.500) 6.275 13.687 ( -3.476 -4.148 -2.149) 5.823 13.787 ( -1.879 -1.809 6.501) 7.004 13.847 ( -0.559 -2.854 -6.006) 6.673 14.051 ( -1.121 -0.304 12.212) 12.267 14.154 ( 2.719 0.788 0.492) 2.873 14.401 ( 0.060 -2.326 -0.094) 2.329 14.512 ( -3.497 -2.231 6.874) 8.029 14.648 ( -3.497 1.647 8.495) 9.333 14.675 ( -4.290 3.434 3.409) 6.467 14.829 ( 6.196 -7.791 -1.443) 10.058 14.886 ( -7.615 5.572 3.957) 10.231 15.103 ( 2.805 -1.543 0.312) 3.217 15.395 ( 5.777 -3.510 -8.464) 10.832 15.455 ( -0.158 4.617 -8.788) 9.928 15.548 ( 1.131 0.949 3.823) 4.098 15.633 ( 1.386 0.996 -8.211) 8.387 15.740 ( 1.524 1.431 -5.908) 6.267 15.760 ( 4.242 5.766 -9.609) 11.982 15.888 ( 0.588 -1.828 -5.788) 6.098 15.927 ( 2.094 -0.542 -12.553) 12.738 16.297 ( 9.915 8.421 -12.334) 17.926 16.489 ( -3.304 -3.680 -20.591) 21.176 16.656 ( -4.924 -3.057 -14.440) 15.559 16.940 ( -0.012 -0.042 6.484) 6.484 17.018 ( -0.641 -0.312 -16.880) 16.896 17.241 ( 4.238 3.042 -11.980) 13.067 17.280 ( 1.257 0.967 -14.815) 14.900 17.345 ( 3.898 1.378 -8.468) 9.424 17.735 ( -2.486 -0.958 0.438) 2.700 18.041 ( -0.439 -0.400 17.091) 17.101 18.090 ( 0.749 0.680 16.591) 16.622 18.129 ( 2.023 0.513 18.756) 18.872 18.200 ( -4.103 -1.665 21.703) 22.150 18.360 ( 0.440 0.128 7.055) 7.069 18.430 ( -1.261 -1.188 9.358) 9.517 19.133 ( 1.750 1.130 -0.132) 2.087 19.323 ( 6.101 2.551 -1.575) 6.798 19.369 ( -1.758 0.327 -1.600) 2.400 19.534 ( -5.940 -4.075 -0.119) 7.205 19.585 ( -0.584 0.007 6.002) 6.030 19.789 ( 0.900 -0.295 -2.543) 2.713 19.873 ( -2.375 -1.829 2.357) 3.813 19.885 ( 0.557 1.296 3.516) 3.788 20.045 ( -1.508 -0.636 4.798) 5.070 20.153 ( 0.119 -0.190 -5.766) 5.770 20.268 ( 1.513 -0.690 6.176) 6.396 20.304 ( -3.407 0.047 11.532) 12.025 20.460 ( 0.549 1.663 0.438) 1.805 20.657 ( 3.658 0.770 3.583) 5.178 20.721 ( -1.706 -6.239 1.776) 6.707 20.783 ( -6.109 1.531 6.873) 9.322 21.104 ( -0.934 1.031 -1.828) 2.297 21.118 ( -0.876 -2.311 -4.767) 5.370 21.279 ( 0.573 1.079 -0.347) 1.270 21.378 ( 1.235 -0.278 3.053) 3.305 21.485 ( 2.549 4.065 2.529) 5.424 21.536 ( -1.066 0.588 2.630) 2.898 21.623 ( -0.942 -4.591 7.380) 8.743 21.913 ( -0.832 1.802 -9.339) 9.548 22.055 ( 0.540 -1.724 0.781) 1.968 22.162 ( -0.537 -0.150 -2.324) 2.390 22.354 ( 4.945 6.363 -4.050) 9.019 22.560 ( -3.607 -5.995 -2.852) 7.555 22.812 ( 3.341 1.292 -8.047) 8.808 23.152 ( -5.118 -1.540 -7.243) 9.001 28.264 ( -0.206 -0.126 0.019) 0.242 28.345 ( 0.233 0.013 -0.605) 0.649 28.377 ( 0.387 0.277 2.498) 2.542 28.504 ( -0.140 0.483 -2.523) 2.572 28.556 ( 1.017 0.065 -3.580) 3.722 28.767 ( -0.457 -0.233 -3.232) 3.272 30.033 ( 6.892 3.979 1.612) 8.120 30.357 ( 6.723 3.863 -4.032) 8.740 30.630 ( -7.262 -4.193 1.276) 8.482 30.822 ( -6.181 -3.556 -2.591) 7.587 36.830 ( -1.615 -0.781 30.229) 30.282 37.000 ( 1.507 0.536 5.859) 6.073 37.044 ( -0.080 0.170 8.777) 8.779 37.244 ( -0.699 -0.416 3.552) 3.644 37.788 ( -2.202 -1.460 -4.428) 5.156 37.916 ( -0.572 -0.341 -8.615) 8.641 38.081 ( 0.236 0.110 -10.926) 10.929 38.914 ( 1.148 1.376 6.789) 7.021 39.026 ( 1.075 0.502 0.164) 1.198 39.050 ( -1.865 -1.678 -6.261) 6.745 39.339 ( 5.026 2.927 0.004) 5.817 39.590 ( -3.248 -1.416 -2.096) 4.117 39.881 ( 1.732 1.080 2.373) 3.130 40.284 ( 1.792 0.838 -4.147) 4.595 40.696 ( 4.779 2.550 6.305) 8.313 41.381 ( -4.443 -2.554 1.563) 5.358 41.804 ( -0.495 -0.122 8.051) 8.068 42.276 ( -0.523 -0.696 -10.806) 10.841 42.810 ( -0.989 1.410 -7.506) 7.701 42.825 ( 1.251 -0.991 -12.054) 12.160 ======================= Grid point 63 (14/36) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 21.214 41.365 25.735) 53.136 2.310 ( 19.796 32.439 45.357) 59.173 3.372 ( 34.835 56.315 35.614) 75.188 4.442 ( -3.202 -2.816 -4.587) 6.263 4.591 ( -0.098 -6.663 0.607) 6.691 4.971 ( -0.802 -2.980 -7.013) 7.662 5.118 ( -11.113 -1.284 3.227) 11.643 5.348 ( 8.263 3.860 -18.546) 20.667 5.504 ( -8.023 -1.917 4.590) 9.440 5.811 ( 13.064 -4.179 -9.130) 16.476 5.985 ( -0.738 3.687 3.761) 5.318 6.148 ( -8.369 -2.578 4.736) 9.956 6.409 ( 1.870 2.545 2.568) 4.071 6.550 ( -2.593 -4.592 4.885) 7.189 6.798 ( 1.991 2.721 4.736) 5.813 6.873 ( 3.920 -1.548 2.533) 4.917 7.018 ( 5.157 3.282 5.416) 8.167 7.060 ( -3.988 11.497 17.246) 21.107 7.293 ( 4.163 5.755 2.929) 7.683 7.357 ( 5.821 7.854 -0.507) 9.789 7.787 ( -1.752 1.279 -11.984) 12.179 7.818 ( 0.540 -4.700 0.497) 4.757 7.906 ( 4.498 1.179 -7.763) 9.049 8.022 ( 1.173 3.856 13.293) 13.890 8.137 ( 0.909 3.144 6.448) 7.231 8.280 ( -2.298 -2.301 6.121) 6.931 8.390 ( -0.267 6.296 11.933) 13.494 8.443 ( 5.620 0.300 15.287) 16.290 8.534 ( -0.940 3.741 9.497) 10.250 8.583 ( 0.098 0.377 2.217) 2.251 8.710 ( -6.635 -9.550 3.334) 12.097 8.837 ( -1.294 -0.767 -0.014) 1.504 8.936 ( 0.660 2.559 3.542) 4.419 8.964 ( -0.159 -10.180 -4.233) 11.026 9.052 ( -0.667 1.205 6.838) 6.976 9.153 ( -2.284 -2.816 5.261) 6.389 9.314 ( -1.201 1.848 1.284) 2.550 9.359 ( 1.522 -1.740 2.349) 3.296 9.706 ( 0.457 -0.764 -10.500) 10.538 9.798 ( 2.375 1.034 -15.913) 16.123 9.832 ( -1.604 2.175 -8.942) 9.342 9.911 ( -1.118 -2.596 -3.904) 4.820 9.982 ( -1.601 -2.065 -6.487) 6.994 10.077 ( 0.292 -0.822 3.289) 3.402 10.223 ( -4.672 -1.970 0.370) 5.083 10.333 ( -1.817 -2.604 -12.065) 12.476 10.369 ( -0.406 -3.681 -3.630) 5.186 10.469 ( 1.209 0.740 -6.306) 6.463 10.526 ( 2.255 -3.740 -10.803) 11.652 10.586 ( 4.401 -6.577 -2.978) 8.456 10.649 ( -7.817 6.034 -13.986) 17.120 10.817 ( -4.795 2.765 6.224) 8.329 10.904 ( 3.445 -4.324 4.435) 7.088 10.943 ( -6.542 -8.577 -3.987) 11.500 11.088 ( 7.253 2.291 -3.167) 8.239 11.114 ( -4.769 7.034 -4.602) 9.665 11.168 ( -1.598 -1.595 -6.261) 6.656 11.325 ( -0.495 -8.894 2.709) 9.311 11.339 ( -2.867 -0.214 1.500) 3.243 11.408 ( -4.753 -16.761 -0.177) 17.422 11.623 ( 1.265 2.454 -8.771) 9.195 11.752 ( -2.948 0.464 -2.070) 3.632 11.848 ( 5.073 2.233 9.059) 10.620 11.948 ( -2.210 0.658 3.631) 4.302 11.972 ( 4.579 -0.249 10.064) 11.060 12.008 ( -0.077 3.357 1.032) 3.513 12.049 ( 1.814 4.194 1.707) 4.878 12.167 ( 5.257 5.187 9.599) 12.112 12.308 ( -3.409 -2.518 1.893) 4.642 12.510 ( -14.495 9.711 -2.853) 17.679 12.618 ( 10.534 0.927 0.715) 10.599 12.690 ( 7.786 -3.986 1.936) 8.959 12.983 ( -2.845 1.556 -4.619) 5.644 13.014 ( -1.690 0.493 -3.893) 4.272 13.117 ( 1.284 -2.270 -3.308) 4.213 13.285 ( 0.941 -0.392 -3.408) 3.557 13.486 ( -7.259 -11.333 3.246) 13.845 13.595 ( 2.663 3.318 -0.116) 4.256 13.670 ( -0.520 -12.145 4.128) 12.838 13.758 ( -8.948 -15.772 4.585) 18.705 13.811 ( -5.597 -2.438 -3.864) 7.225 13.963 ( -2.128 -3.681 6.736) 7.966 14.175 ( -8.324 -0.262 6.390) 10.497 14.349 ( -5.204 -14.877 11.178) 19.322 14.479 ( 0.468 -1.725 0.271) 1.808 14.548 ( -0.158 2.716 5.053) 5.739 14.609 ( -0.009 -2.051 3.828) 4.343 14.780 ( -5.311 -10.615 7.257) 13.912 14.880 ( 4.694 -0.192 -2.817) 5.478 15.006 ( -2.053 3.786 2.754) 5.112 15.083 ( 8.721 2.361 -1.010) 9.092 15.227 ( -6.315 9.093 -6.269) 12.723 15.365 ( 6.784 6.699 -10.317) 14.048 15.410 ( 2.289 11.535 -11.231) 16.261 15.419 ( 7.302 11.042 -2.912) 13.555 15.577 ( 9.450 2.678 -5.335) 11.177 15.699 ( -0.405 0.233 -12.030) 12.040 15.809 ( 4.274 5.781 -5.889) 9.293 15.845 ( -3.435 6.252 -1.718) 7.338 16.066 ( 5.600 1.896 -4.019) 7.149 16.457 ( 3.018 7.502 -24.735) 26.023 16.823 ( -3.217 -5.331 -24.217) 25.004 16.944 ( -0.298 -0.706 -2.289) 2.414 17.051 ( 1.799 3.690 -7.742) 8.763 17.115 ( 3.520 0.128 -17.247) 17.603 17.123 ( -0.204 3.906 -18.430) 18.841 17.217 ( 2.490 5.508 -8.550) 10.471 17.812 ( -1.142 -2.910 4.894) 5.808 18.042 ( 0.106 0.593 16.277) 16.288 18.075 ( -0.490 -1.136 17.966) 18.008 18.106 ( 0.035 0.322 15.742) 15.745 18.260 ( 1.249 2.617 16.666) 16.917 18.335 ( 0.176 0.243 7.758) 7.764 18.606 ( -5.389 -9.011 14.786) 18.134 19.029 ( 1.796 1.702 1.075) 2.698 19.152 ( 2.774 6.370 0.386) 6.958 19.449 ( -0.434 -1.471 -2.178) 2.664 19.612 ( -0.876 -1.842 5.540) 5.904 19.662 ( -1.986 -2.903 -7.502) 8.285 19.776 ( 0.157 0.169 -3.992) 3.998 19.852 ( -0.983 -1.115 3.014) 3.360 20.047 ( -3.766 -2.163 1.195) 4.504 20.078 ( 1.681 -2.476 1.793) 3.488 20.155 ( -0.133 0.844 -4.654) 4.732 20.198 ( 2.883 2.701 2.504) 4.677 20.315 ( 0.928 3.317 7.210) 7.990 20.444 ( -2.475 -3.633 10.097) 11.012 20.717 ( -1.413 -3.825 14.602) 15.161 20.830 ( -5.124 -7.220 3.432) 9.495 21.048 ( -1.955 -6.035 -2.228) 6.723 21.098 ( -4.091 1.389 -1.232) 4.493 21.165 ( 2.318 1.717 -1.841) 3.423 21.187 ( 1.018 -4.100 0.862) 4.312 21.312 ( -1.606 -2.301 3.023) 4.124 21.434 ( -1.621 -4.565 2.495) 5.449 21.537 ( 0.197 -0.004 0.840) 0.863 21.682 ( -2.113 0.259 7.136) 7.447 21.979 ( 5.938 3.127 -5.077) 8.415 22.067 ( -1.453 3.593 -2.481) 4.601 22.091 ( 0.567 3.164 -4.553) 5.573 22.214 ( 1.369 -0.913 -2.690) 3.153 22.633 ( 1.205 3.580 -2.786) 4.694 22.708 ( 0.744 2.176 -4.876) 5.391 23.369 ( -5.157 -10.082 -6.829) 13.224 28.278 ( -0.229 -0.407 0.457) 0.653 28.331 ( 0.005 0.298 -0.537) 0.614 28.355 ( 0.677 1.031 2.008) 2.356 28.499 ( 1.215 0.224 -2.503) 2.791 28.525 ( 0.002 1.807 -3.202) 3.677 28.787 ( -0.500 -0.918 -3.646) 3.792 29.784 ( 4.990 8.643 1.989) 10.176 30.101 ( 5.176 8.978 -2.935) 10.771 30.914 ( -6.003 -10.397 0.651) 12.024 31.035 ( -4.193 -7.266 -2.550) 8.768 36.882 ( -0.270 -0.845 13.617) 13.646 36.933 ( 1.611 3.160 6.673) 7.557 37.165 ( -7.452 -13.063 35.797) 38.827 37.282 ( -1.357 -2.334 7.252) 7.738 37.888 ( -2.319 -3.952 -8.713) 9.845 37.960 ( -1.932 -2.556 -8.627) 9.202 38.049 ( 0.570 0.964 -9.144) 9.213 38.862 ( 3.410 2.572 4.118) 5.933 38.978 ( -0.976 3.233 0.913) 3.498 39.020 ( 4.682 5.934 -1.924) 7.799 39.320 ( -4.572 -7.766 2.493) 9.350 39.666 ( -0.234 -1.733 -3.228) 3.672 39.800 ( 2.046 3.990 2.527) 5.147 40.197 ( 2.051 3.951 -3.822) 5.867 40.449 ( 6.717 11.869 4.307) 14.302 41.550 ( -4.206 -7.089 -4.177) 9.241 41.839 ( 0.374 0.157 7.662) 7.673 42.237 ( 4.536 8.673 -22.037) 24.113 42.731 ( -2.319 -4.813 -7.588) 9.280 42.876 ( 2.139 3.985 -9.758) 10.756 ======================= Grid point 64 (15/36) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( 21.423 32.706 28.898) 48.618 3.005 ( 21.958 34.480 28.956) 50.095 4.148 ( -21.607 -8.744 12.874) 26.628 4.407 ( 11.877 0.516 14.108) 18.449 4.418 ( 8.256 0.726 8.661) 11.988 4.833 ( 1.092 -0.194 18.465) 18.499 5.140 ( 8.363 7.334 -4.903) 12.156 5.491 ( 3.182 3.671 -2.589) 5.505 5.511 ( 2.219 5.631 -15.337) 16.488 5.964 ( 8.302 -6.842 -17.036) 20.148 6.088 ( 7.198 6.843 4.153) 10.765 6.110 ( -1.091 11.117 -4.970) 12.226 6.433 ( -5.515 -10.791 -0.342) 12.123 6.494 ( -0.214 8.610 7.379) 11.341 6.623 ( -8.233 2.029 -2.647) 8.883 6.994 ( -1.531 -2.062 1.091) 2.790 7.023 ( -0.272 1.105 9.395) 9.463 7.171 ( 5.540 -3.394 -2.146) 6.842 7.291 ( 3.799 0.622 -7.850) 8.743 7.607 ( 1.076 3.860 3.267) 5.170 7.684 ( -3.306 -2.160 6.799) 7.863 7.806 ( 3.036 -1.358 5.738) 6.632 7.980 ( -3.145 2.899 -5.589) 7.038 8.076 ( 2.222 0.287 12.287) 12.490 8.159 ( -2.232 -4.627 6.284) 8.117 8.222 ( 1.423 1.750 14.399) 14.574 8.375 ( -3.906 4.164 5.268) 7.769 8.509 ( -2.428 -8.586 -3.385) 9.544 8.535 ( 0.942 1.326 10.346) 10.473 8.561 ( -1.845 2.507 8.249) 8.816 8.661 ( 4.614 4.965 6.814) 9.610 8.781 ( -0.461 -3.866 0.691) 3.955 8.893 ( 3.422 -5.041 12.154) 13.595 8.966 ( 2.906 2.393 7.354) 8.261 9.092 ( 1.838 0.181 0.092) 1.849 9.205 ( 3.013 4.620 0.339) 5.526 9.269 ( -1.070 1.579 5.744) 6.053 9.442 ( 4.421 4.151 -4.272) 7.418 9.637 ( -9.072 -2.928 -1.605) 9.667 9.800 ( -1.944 -0.366 -9.397) 9.603 9.845 ( 0.824 -0.854 -9.824) 9.895 9.894 ( -3.980 2.635 0.028) 4.773 9.943 ( 3.625 2.485 -10.418) 11.308 10.057 ( 0.139 -7.283 -5.983) 9.426 10.116 ( -4.815 -1.499 -3.170) 5.957 10.268 ( -3.715 0.642 -11.894) 12.478 10.329 ( -2.249 -2.534 -7.809) 8.512 10.460 ( -5.811 -2.766 -13.611) 15.056 10.467 ( -5.250 -3.208 1.936) 6.450 10.532 ( -0.417 -1.805 -0.452) 1.907 10.607 ( -5.845 -0.452 -7.662) 9.648 10.694 ( 7.009 -4.054 2.387) 8.442 10.809 ( -2.102 -2.703 -4.846) 5.934 10.927 ( 2.638 -8.297 6.769) 11.028 11.006 ( -7.998 -3.782 5.019) 10.171 11.092 ( -1.944 -14.087 -6.811) 15.768 11.128 ( -2.229 5.641 0.791) 6.117 11.296 ( 3.677 -4.412 -2.457) 6.247 11.353 ( 4.414 2.866 1.440) 5.456 11.416 ( 8.131 1.704 -3.655) 9.076 11.680 ( -2.943 1.792 -2.910) 4.510 11.764 ( 5.996 1.078 -5.400) 8.141 11.882 ( -4.657 4.228 10.963) 12.640 11.915 ( 0.712 4.703 1.460) 4.976 12.017 ( -1.198 0.696 -1.536) 2.069 12.109 ( 0.351 2.951 1.675) 3.412 12.162 ( 7.995 6.364 0.332) 10.224 12.192 ( -6.532 3.844 3.338) 8.282 12.321 ( 4.444 4.583 5.776) 8.609 12.432 ( -6.371 10.357 1.835) 12.298 12.621 ( -2.677 -1.067 -3.416) 4.469 12.803 ( -1.287 -6.017 -2.782) 6.753 12.886 ( 4.752 -6.080 -0.192) 7.719 13.019 ( -2.473 2.647 -3.485) 5.027 13.091 ( -2.193 -3.938 -3.410) 5.651 13.205 ( -2.590 -13.999 -2.381) 14.435 13.345 ( 1.226 -8.406 -4.286) 9.515 13.461 ( -1.720 -4.126 3.774) 5.850 13.601 ( -1.249 -9.526 7.864) 12.415 13.681 ( -4.436 -3.890 -4.744) 7.571 13.742 ( 4.763 0.413 2.779) 5.530 13.892 ( -2.039 -0.207 2.395) 3.152 14.075 ( -6.249 3.660 9.406) 11.871 14.166 ( 0.673 -2.456 5.733) 6.273 14.425 ( -3.561 -4.110 -0.339) 5.449 14.566 ( -3.989 1.918 6.593) 7.941 14.630 ( -0.893 -5.413 8.834) 10.398 14.639 ( 4.948 -4.687 7.376) 10.043 14.802 ( -5.385 -8.107 1.084) 9.792 15.042 ( -1.125 2.880 -1.415) 3.400 15.188 ( -6.083 14.483 -3.477) 16.088 15.272 ( 6.818 4.296 -10.166) 12.972 15.495 ( 4.857 0.205 -1.491) 5.085 15.570 ( -1.319 12.216 -10.713) 16.301 15.612 ( 3.176 3.235 -6.587) 7.996 15.694 ( 4.577 1.178 -7.735) 9.064 15.785 ( 9.622 1.512 -9.170) 13.378 15.850 ( -2.164 8.984 -2.490) 9.571 15.908 ( 0.272 1.865 -9.322) 9.510 16.204 ( 8.388 2.981 -8.103) 12.038 16.496 ( -1.369 -0.637 -19.399) 19.458 16.706 ( -4.710 -4.536 -18.070) 19.217 16.933 ( 0.175 -0.622 6.872) 6.902 17.053 ( -2.310 1.557 -14.087) 14.359 17.178 ( 4.570 -1.192 -14.552) 15.299 17.237 ( 5.057 5.570 -16.211) 17.872 17.315 ( 2.622 3.786 -10.084) 11.086 17.761 ( -2.006 -2.668 1.483) 3.652 18.039 ( -0.292 -0.668 16.192) 16.209 18.065 ( 0.630 -1.231 17.512) 17.566 18.115 ( 0.546 0.791 16.568) 16.596 18.228 ( -2.531 -3.810 21.309) 21.795 18.351 ( 0.725 1.048 8.186) 8.285 18.509 ( -3.743 2.792 9.943) 10.985 19.102 ( 3.668 2.167 1.524) 4.524 19.265 ( 4.236 5.014 -1.419) 6.715 19.415 ( -2.531 -0.205 -2.507) 3.568 19.551 ( -3.659 -7.658 -0.627) 8.510 19.585 ( -0.843 -2.045 5.237) 5.685 19.765 ( -0.213 -1.474 -2.528) 2.934 19.840 ( 0.950 -0.770 1.756) 2.139 19.973 ( -4.359 1.914 4.639) 6.647 20.055 ( -0.241 -2.511 2.778) 3.753 20.156 ( -0.052 0.594 -5.908) 5.938 20.245 ( 0.429 0.314 7.305) 7.324 20.349 ( -2.749 -3.494 11.708) 12.523 20.448 ( 6.403 7.277 4.031) 10.498 20.608 ( -4.770 -7.318 2.166) 9.000 20.734 ( -2.479 -2.180 2.856) 4.366 20.899 ( -7.187 -0.112 3.481) 7.986 21.073 ( 0.206 -2.917 -3.839) 4.826 21.148 ( 0.764 -5.141 -2.348) 5.703 21.223 ( 2.714 -1.477 2.840) 4.197 21.344 ( 0.339 0.964 -0.425) 1.106 21.396 ( 4.661 -1.691 2.544) 5.572 21.547 ( 0.768 0.165 2.684) 2.797 21.638 ( -3.009 -0.613 7.703) 8.292 22.001 ( -3.930 -1.038 -2.822) 4.948 22.072 ( -0.713 7.241 -5.458) 9.096 22.141 ( 2.097 -1.890 -0.894) 2.961 22.316 ( 6.815 5.513 -5.400) 10.295 22.586 ( -5.352 -2.780 -3.121) 6.790 22.785 ( 2.600 4.021 -6.506) 8.079 23.192 ( -4.333 -7.702 -7.603) 11.657 28.272 ( -0.415 0.274 0.127) 0.513 28.330 ( 0.415 -0.847 -0.435) 1.038 28.375 ( 0.524 0.793 2.386) 2.568 28.532 ( 0.383 1.355 -3.021) 3.333 28.536 ( 0.444 1.409 -3.288) 3.604 28.768 ( -0.450 -1.012 -3.290) 3.471 29.980 ( 7.131 9.477 1.712) 11.983 30.296 ( 7.091 8.560 -3.465) 11.643 30.688 ( -7.848 -10.440 1.071) 13.104 30.871 ( -6.100 -7.844 -2.861) 10.341 36.838 ( -1.656 -2.990 27.947) 28.156 36.992 ( 1.525 2.997 6.114) 6.978 37.054 ( -0.732 -0.360 12.599) 12.626 37.250 ( -0.860 -1.058 3.902) 4.133 37.789 ( -2.479 -5.022 -4.712) 7.319 37.927 ( -0.699 -0.145 -8.839) 8.868 38.063 ( 0.410 -1.241 -10.452) 10.533 38.932 ( 0.810 3.315 4.505) 5.651 38.999 ( 1.612 0.271 1.978) 2.566 39.076 ( -1.576 -0.120 -5.919) 6.126 39.305 ( 3.821 5.267 1.439) 6.664 39.625 ( -2.409 -2.545 -3.002) 4.614 39.877 ( 1.998 3.859 1.963) 4.768 40.267 ( 2.020 2.741 -3.912) 5.186 40.656 ( 5.959 8.217 5.781) 11.681 41.368 ( -4.751 -11.660 1.741) 12.711 41.849 ( -1.057 2.685 8.119) 8.617 42.298 ( -1.005 2.007 -13.584) 13.768 42.660 ( 2.021 -8.861 -8.793) 12.646 42.938 ( -0.711 5.635 -10.073) 11.564 ======================= Grid point 65 (16/36) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.378 ( -4.623 23.195 21.459) 31.935 3.562 ( -8.780 14.823 33.001) 37.227 3.642 ( -4.545 4.905 17.322) 18.568 4.034 ( -10.034 -6.931 6.674) 13.902 4.599 ( 13.627 -20.724 20.636) 32.265 5.014 ( 13.943 -11.647 4.748) 18.778 5.378 ( -6.546 10.296 3.395) 12.665 5.529 ( -3.416 7.156 -20.497) 21.978 5.748 ( 13.165 5.820 14.688) 20.566 5.932 ( 0.568 -7.537 -17.095) 18.692 6.009 ( -17.118 -13.066 -13.629) 25.485 6.244 ( -0.083 10.635 1.858) 10.797 6.319 ( 3.924 9.190 3.058) 10.450 6.423 ( -7.567 -2.112 -6.977) 10.508 6.738 ( -0.181 15.599 0.574) 15.610 6.901 ( -11.014 0.410 0.036) 11.021 7.034 ( 10.983 -5.682 -3.448) 12.837 7.155 ( 0.146 -6.876 -0.731) 6.916 7.423 ( 5.859 -4.221 -0.783) 7.263 7.514 ( 6.596 2.545 0.441) 7.084 7.674 ( -3.694 -4.517 7.761) 9.710 7.835 ( 0.266 -5.239 3.962) 6.574 7.871 ( -10.406 5.438 2.644) 12.035 8.037 ( -0.401 3.880 11.679) 12.313 8.211 ( 1.875 -2.398 13.640) 13.976 8.261 ( 5.161 5.217 15.365) 17.027 8.361 ( -4.197 -1.868 5.015) 6.801 8.421 ( 2.509 -5.576 -2.988) 6.805 8.580 ( 1.871 1.245 0.933) 2.433 8.593 ( 3.370 3.116 9.460) 10.514 8.718 ( -0.959 -2.326 3.035) 3.942 8.795 ( 0.844 3.870 7.856) 8.798 8.840 ( -0.421 -8.354 11.278) 14.042 9.065 ( 2.805 1.271 9.461) 9.950 9.158 ( -2.901 -1.440 3.282) 4.611 9.232 ( -6.012 6.422 -2.549) 9.159 9.279 ( 6.377 -3.859 2.302) 7.801 9.392 ( -9.852 -1.274 4.501) 10.906 9.569 ( 1.634 4.532 -8.470) 9.744 9.797 ( -1.729 3.947 -10.155) 11.032 9.851 ( -0.185 3.614 -2.469) 4.381 9.897 ( 2.935 2.431 -5.332) 6.554 9.935 ( -2.243 -0.463 -7.393) 7.739 10.022 ( 3.188 -0.699 -7.958) 8.601 10.116 ( 0.412 -5.719 -2.364) 6.202 10.198 ( -1.507 4.420 -8.719) 9.891 10.261 ( -3.235 3.624 -16.525) 17.224 10.411 ( -1.201 1.457 -8.667) 8.870 10.452 ( -0.330 1.221 -4.445) 4.621 10.498 ( -0.985 -0.857 -1.184) 1.763 10.560 ( 2.825 2.257 0.859) 3.716 10.718 ( 3.409 -8.938 2.275) 9.832 10.825 ( 6.748 -5.097 -0.853) 8.500 10.845 ( -0.995 -5.328 2.642) 6.030 10.917 ( 5.232 -10.241 -1.317) 11.576 11.017 ( 2.867 -2.886 -0.537) 4.103 11.133 ( 0.522 -1.914 3.341) 3.885 11.301 ( -2.474 0.958 2.061) 3.360 11.390 ( 0.920 -1.299 -7.444) 7.613 11.509 ( -2.369 2.147 -6.245) 7.016 11.647 ( 2.588 -4.794 3.324) 6.382 11.816 ( -1.111 2.841 4.470) 5.411 11.881 ( -3.659 3.834 -4.652) 7.052 11.952 ( -2.114 3.939 3.741) 5.829 12.064 ( 2.266 0.032 2.603) 3.452 12.127 ( 1.706 5.948 2.941) 6.851 12.198 ( -4.163 9.665 -0.839) 10.557 12.242 ( -6.695 6.200 -0.354) 9.132 12.336 ( -5.657 1.878 1.234) 6.087 12.501 ( 2.627 9.189 3.647) 10.229 12.556 ( -3.074 -1.454 -4.074) 5.307 12.721 ( -1.223 3.221 -5.808) 6.753 12.864 ( 3.820 -7.660 1.138) 8.635 13.034 ( 0.523 -11.815 -6.647) 13.567 13.066 ( 6.489 -1.984 -5.951) 9.025 13.085 ( 2.793 -5.276 1.263) 6.102 13.249 ( -0.066 -8.322 0.953) 8.376 13.452 ( -0.863 -8.058 8.417) 11.684 13.557 ( 7.317 2.640 1.946) 8.018 13.634 ( 2.351 -4.857 -7.288) 9.068 13.750 ( 2.665 -7.206 8.842) 11.714 13.906 ( -0.765 7.860 -0.507) 7.913 14.067 ( -2.402 3.701 6.382) 7.758 14.249 ( -0.198 5.061 3.727) 6.288 14.356 ( 3.949 -3.626 -4.975) 7.314 14.474 ( -1.600 -4.176 9.452) 10.456 14.598 ( 1.025 -4.019 7.989) 9.001 14.621 ( -3.365 -4.432 3.589) 6.621 14.719 ( 4.292 0.295 14.018) 14.663 15.023 ( -3.648 4.341 -6.020) 8.270 15.225 ( -5.145 8.462 -0.226) 9.906 15.421 ( 4.058 5.625 -9.868) 12.062 15.518 ( -2.250 1.724 -0.929) 2.983 15.580 ( -3.367 1.134 -12.707) 13.195 15.649 ( -2.478 3.193 -6.585) 7.726 15.764 ( -0.984 2.393 -5.624) 6.191 15.844 ( -5.576 -0.537 -11.666) 12.941 15.890 ( 0.674 1.057 -4.725) 4.888 15.934 ( 2.704 3.541 -11.100) 11.961 16.355 ( -2.742 -6.155 -16.469) 17.794 16.431 ( 4.549 1.591 -14.071) 14.874 16.631 ( -0.129 0.512 -11.112) 11.124 16.936 ( 0.142 -0.129 10.677) 10.678 17.037 ( -1.325 2.128 -17.399) 17.579 17.215 ( 2.668 -4.557 -13.587) 14.577 17.309 ( -2.459 1.710 -14.345) 14.655 17.369 ( 1.213 0.446 -9.457) 9.545 17.717 ( -0.048 -0.678 -0.106) 0.688 18.034 ( 0.387 -0.209 16.888) 16.894 18.063 ( 1.062 -2.241 16.214) 16.403 18.144 ( 2.107 0.878 19.138) 19.274 18.160 ( -1.653 -2.046 20.063) 20.234 18.365 ( -0.227 0.567 8.371) 8.393 18.500 ( -2.873 5.852 8.245) 10.511 19.154 ( -0.994 1.634 0.412) 1.957 19.355 ( 0.731 1.208 -2.734) 3.077 19.387 ( -2.609 -0.938 -1.221) 3.030 19.443 ( 3.981 -3.684 0.899) 5.498 19.564 ( 0.681 -1.706 5.801) 6.085 19.764 ( 1.634 -1.369 -1.927) 2.874 19.843 ( -0.037 -0.913 1.504) 1.760 19.947 ( -1.960 3.877 4.628) 6.348 20.038 ( -0.237 -0.299 5.782) 5.795 20.164 ( -0.297 0.998 -5.905) 5.996 20.256 ( 1.516 -0.170 9.517) 9.639 20.295 ( -1.335 -0.878 7.153) 7.329 20.476 ( -2.555 -0.600 0.561) 2.684 20.624 ( 5.324 -2.062 3.426) 6.659 20.687 ( 1.193 0.409 2.381) 2.694 20.817 ( -4.193 2.799 6.042) 7.869 21.052 ( 1.175 -2.230 -4.577) 5.225 21.128 ( 2.693 -5.158 -3.145) 6.614 21.236 ( 1.099 -1.908 2.559) 3.376 21.344 ( 1.106 -1.346 1.181) 2.104 21.463 ( 0.337 -1.096 1.673) 2.028 21.535 ( -2.304 -0.614 3.849) 4.528 21.621 ( 2.956 0.700 6.201) 6.905 21.953 ( -2.054 2.162 -2.237) 3.728 22.109 ( -1.880 3.944 -3.099) 5.357 22.141 ( 1.144 -1.374 -3.394) 3.836 22.396 ( -5.495 -1.135 -3.482) 6.603 22.543 ( 4.568 4.135 -3.847) 7.264 22.830 ( 1.029 -0.586 -8.754) 8.834 23.101 ( -0.462 -2.394 -7.378) 7.770 28.270 ( -0.391 0.685 0.014) 0.789 28.330 ( 0.848 -1.322 -0.357) 1.610 28.383 ( -0.231 0.351 2.465) 2.501 28.527 ( -1.655 1.522 -2.915) 3.682 28.564 ( 0.419 0.584 -3.679) 3.749 28.758 ( 0.338 -0.654 -3.059) 3.146 30.123 ( -2.830 4.901 1.408) 5.832 30.424 ( -1.307 2.307 -4.183) 4.953 30.543 ( 2.297 -3.968 1.631) 4.866 30.747 ( 2.157 -3.776 -2.482) 5.007 36.806 ( 0.610 -1.274 30.021) 30.054 37.026 ( -0.598 1.787 6.066) 6.352 37.052 ( -0.583 0.421 6.947) 6.985 37.237 ( 0.180 -0.284 3.296) 3.313 37.743 ( 1.684 -2.579 -3.816) 4.904 37.922 ( -0.608 0.950 -8.427) 8.502 38.054 ( 1.589 -2.636 -10.233) 10.686 38.945 ( -1.843 1.576 6.732) 7.156 39.026 ( 1.167 -0.336 3.066) 3.298 39.056 ( -0.992 1.654 -9.153) 9.354 39.399 ( -1.537 2.896 -1.244) 3.507 39.564 ( 0.039 -1.096 -2.186) 2.445 39.915 ( -1.304 2.061 1.816) 3.041 40.302 ( -0.258 0.802 -3.995) 4.083 40.766 ( -2.413 4.678 6.538) 8.394 41.248 ( 5.473 -9.636 3.262) 11.551 41.852 ( -2.277 3.672 8.006) 9.098 42.298 ( -1.221 3.009 -10.555) 11.043 42.631 ( 5.432 -10.046 -9.806) 15.053 42.958 ( -3.044 5.257 -9.502) 11.278 ======================= Grid point 67 (17/36) ======================= q-point: (-0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -37.944 -6.036 36.040) 52.679 3.019 ( -44.874 -0.677 21.599) 49.807 4.035 ( 5.031 6.593 8.878) 12.149 4.236 ( 16.861 13.269 15.891) 26.700 4.530 ( -9.023 -15.077 13.593) 22.215 5.004 ( -5.414 -6.813 14.712) 17.092 5.155 ( -4.769 -7.601 5.623) 10.590 5.499 ( -10.596 4.035 -19.507) 22.563 5.542 ( -6.434 -3.944 -9.397) 12.052 5.807 ( -2.719 -0.830 -21.671) 21.856 6.051 ( -5.937 -0.178 5.717) 8.244 6.169 ( -2.037 -0.405 5.790) 6.152 6.436 ( -1.205 5.745 -4.084) 7.150 6.459 ( 6.462 2.479 7.423) 10.149 6.764 ( 2.985 -6.564 -3.835) 8.167 6.846 ( -5.941 14.346 3.174) 15.848 7.035 ( 1.242 -3.190 5.177) 6.207 7.220 ( 6.438 -7.529 -8.829) 13.270 7.376 ( -6.056 -7.506 0.802) 9.678 7.573 ( -8.434 2.311 2.655) 9.139 7.701 ( 3.504 4.120 7.629) 9.352 7.757 ( 5.583 -2.701 -0.803) 6.254 7.868 ( -1.522 7.317 0.057) 7.474 8.087 ( -0.151 0.326 9.105) 9.112 8.193 ( 2.327 -1.301 12.356) 12.640 8.254 ( -2.993 -4.735 6.269) 8.407 8.417 ( -0.200 9.870 16.690) 19.391 8.463 ( 4.816 0.447 -0.222) 4.842 8.586 ( -5.643 -4.470 10.494) 12.726 8.604 ( -0.973 -0.329 2.858) 3.037 8.671 ( 1.460 -7.076 8.602) 11.234 8.759 ( 2.934 1.787 0.137) 3.438 8.849 ( 2.886 -2.168 8.995) 9.693 8.963 ( -5.110 -2.272 1.282) 5.737 9.124 ( 1.229 -3.340 4.356) 5.625 9.153 ( -8.488 5.385 0.710) 10.077 9.299 ( 3.899 -4.488 3.781) 7.046 9.371 ( -3.788 6.176 0.446) 7.259 9.654 ( 2.646 4.985 -9.246) 10.832 9.794 ( 0.282 -0.232 -3.786) 3.803 9.850 ( 0.495 0.009 -11.618) 11.629 9.908 ( -1.142 0.863 -9.536) 9.643 9.998 ( -4.489 -2.783 -1.168) 5.409 10.038 ( 3.971 -0.129 -4.569) 6.055 10.139 ( 8.226 0.777 -3.160) 8.846 10.254 ( 3.615 2.539 -10.351) 11.254 10.293 ( 2.706 2.580 -10.185) 10.849 10.424 ( 1.481 0.816 -10.916) 11.046 10.481 ( 1.004 6.513 -4.597) 8.035 10.542 ( -2.766 4.493 -4.021) 6.634 10.675 ( 13.845 -5.996 4.436) 15.726 10.733 ( 6.242 -2.355 2.811) 7.240 10.780 ( -1.031 -2.682 -5.944) 6.602 10.888 ( 3.185 -1.775 2.381) 4.354 11.028 ( 14.211 -1.949 -4.841) 15.138 11.096 ( 6.621 3.982 1.517) 7.874 11.150 ( 5.869 -5.515 1.475) 8.188 11.231 ( -6.973 4.259 5.340) 9.761 11.350 ( -8.367 -6.373 -2.269) 10.759 11.398 ( -2.259 -3.646 -6.327) 7.644 11.663 ( -0.232 3.242 -4.118) 5.246 11.767 ( -5.009 -3.886 -5.162) 8.175 11.852 ( -1.188 7.248 9.106) 11.699 11.981 ( -1.730 -0.901 2.845) 3.449 12.056 ( -0.181 -0.742 0.782) 1.093 12.067 ( -7.029 -1.330 1.757) 7.367 12.126 ( -5.711 2.446 0.493) 6.232 12.236 ( -5.560 6.372 1.812) 8.649 12.318 ( -4.400 0.604 4.758) 6.509 12.560 ( 5.998 3.303 -1.482) 7.006 12.581 ( -1.167 4.436 0.604) 4.626 12.717 ( -6.107 -0.597 -1.108) 6.235 12.923 ( 8.523 -12.065 1.495) 14.848 13.003 ( 6.847 4.566 -6.868) 10.719 13.073 ( 0.761 -1.237 -2.124) 2.573 13.198 ( 5.857 2.764 -4.406) 7.833 13.279 ( 11.660 -2.540 3.521) 12.442 13.476 ( 5.850 1.123 5.199) 7.907 13.607 ( 4.369 -10.204 -4.028) 11.808 13.671 ( 0.837 1.764 -2.845) 3.450 13.743 ( 3.904 -1.512 -0.724) 4.249 13.954 ( -2.655 -1.508 6.126) 6.844 14.076 ( 7.297 4.719 8.588) 12.218 14.250 ( -3.303 0.552 3.795) 5.061 14.405 ( 7.475 -4.885 3.263) 9.507 14.513 ( 5.317 3.784 4.185) 7.753 14.584 ( -2.493 3.940 8.615) 9.796 14.619 ( 4.857 -1.177 12.807) 13.747 14.829 ( 8.697 -3.491 -1.215) 9.450 15.023 ( -3.861 7.954 -1.650) 8.994 15.170 ( -7.305 3.138 0.384) 7.960 15.403 ( -7.321 -2.111 -7.857) 10.945 15.474 ( -4.815 -4.463 -8.380) 10.646 15.550 ( -4.496 8.302 -9.259) 13.223 15.608 ( -3.647 -0.640 -6.301) 7.308 15.666 ( -8.824 -0.373 -9.589) 13.037 15.718 ( -6.073 -3.146 -6.979) 9.771 15.907 ( -1.549 -0.648 -8.666) 8.827 15.961 ( -3.289 1.116 -6.764) 7.603 16.140 ( -8.308 -4.230 -5.150) 10.650 16.520 ( 0.994 -0.438 -20.165) 20.195 16.710 ( 6.325 1.583 -18.813) 19.910 16.933 ( 0.364 -0.496 9.225) 9.245 17.052 ( -0.033 2.825 -15.864) 16.114 17.172 ( -2.557 -3.852 -11.383) 12.287 17.230 ( -5.707 -1.606 -18.413) 19.344 17.327 ( -5.071 -1.079 -10.368) 11.592 17.752 ( 3.108 0.881 1.070) 3.403 18.050 ( 1.084 0.566 17.463) 17.506 18.055 ( 0.383 -1.782 15.991) 16.094 18.121 ( -1.289 -0.468 17.659) 17.712 18.221 ( 5.247 0.728 21.020) 21.677 18.354 ( -1.240 -0.228 8.509) 8.602 18.517 ( -0.672 4.248 9.354) 10.296 19.096 ( -4.127 -1.914 0.337) 4.561 19.276 ( -6.235 -1.778 0.815) 6.534 19.402 ( 1.964 2.836 -1.930) 3.953 19.558 ( 7.117 -1.095 -1.944) 7.458 19.583 ( 3.226 -0.012 4.111) 5.225 19.773 ( 0.842 -1.113 -2.587) 2.940 19.838 ( 0.933 -1.191 2.508) 2.929 19.979 ( 0.291 5.902 3.054) 6.652 20.041 ( 2.009 -1.695 5.089) 5.728 20.160 ( -0.443 0.067 -5.008) 5.028 20.260 ( -1.509 -1.273 5.712) 6.043 20.319 ( 3.535 2.040 10.641) 11.397 20.440 ( -3.954 -0.535 3.467) 5.285 20.637 ( 4.549 -1.287 3.331) 5.783 20.748 ( 3.104 -1.312 5.471) 6.425 20.878 ( 4.582 8.999 2.260) 10.348 21.081 ( 3.373 -0.675 -3.260) 4.739 21.129 ( 3.593 -5.624 -2.722) 7.207 21.222 ( -1.297 -1.060 0.531) 1.757 21.362 ( 2.112 -0.466 2.784) 3.525 21.373 ( -4.152 -3.689 1.181) 5.678 21.531 ( 0.440 0.364 1.634) 1.731 21.674 ( 2.103 -0.608 7.777) 8.079 21.968 ( -1.132 5.572 -1.595) 5.906 22.099 ( -1.465 0.998 -2.046) 2.707 22.151 ( 0.773 -1.997 -5.632) 6.026 22.267 ( -7.129 -0.338 -3.457) 7.930 22.639 ( 2.854 0.202 -4.362) 5.217 22.793 ( -5.134 -0.804 -7.367) 9.016 23.168 ( 9.452 1.195 -6.819) 11.716 28.272 ( -0.031 0.486 0.117) 0.501 28.332 ( 0.603 -0.899 -0.532) 1.206 28.374 ( -0.992 -0.007 2.459) 2.652 28.511 ( -1.567 0.957 -2.596) 3.179 28.557 ( -1.274 -0.248 -3.721) 3.940 28.768 ( 1.104 -0.087 -3.258) 3.441 29.980 ( -11.773 -1.437 1.712) 11.983 30.297 ( -10.967 -1.877 -3.471) 11.656 30.688 ( 12.964 1.576 1.071) 13.103 30.871 ( 9.853 1.371 -2.854) 10.349 36.835 ( 3.303 0.099 27.593) 27.790 36.997 ( -3.425 -0.150 6.028) 6.934 37.051 ( 0.827 0.657 12.883) 12.927 37.251 ( 1.345 0.205 3.933) 4.162 37.792 ( 5.627 -0.548 -4.870) 7.462 37.927 ( 0.670 0.502 -8.336) 8.378 38.064 ( 0.818 -0.995 -10.708) 10.785 38.913 ( -3.572 1.406 5.675) 6.851 39.011 ( -1.081 -1.226 -0.507) 1.711 39.084 ( 1.262 0.803 -4.634) 4.869 39.303 ( -6.730 -0.605 1.537) 6.930 39.616 ( 3.291 1.250 -3.300) 4.825 39.877 ( -4.214 0.269 2.281) 4.799 40.271 ( -3.324 -0.575 -3.918) 5.171 40.660 ( -10.156 -1.248 5.762) 11.743 41.368 ( 12.595 -1.715 1.847) 12.845 41.845 ( -1.884 2.421 7.701) 8.289 42.308 ( -1.223 1.540 -13.218) 13.364 42.653 ( 6.589 -5.907 -9.120) 12.708 42.938 ( -4.430 3.372 -9.829) 11.297 ======================= Grid point 72 (18/36) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.452 ( 16.836 31.566 33.525) 49.029 3.746 ( 11.838 35.009 12.447) 38.996 3.995 ( -10.675 -6.380 13.165) 18.111 4.064 ( 13.876 -24.677 23.732) 36.942 4.264 ( -11.096 -8.790 16.529) 21.762 4.712 ( -15.534 -16.433 7.711) 23.892 5.530 ( 16.774 12.246 8.861) 22.580 5.606 ( -4.914 12.005 -4.363) 13.685 5.731 ( -2.954 19.195 -16.064) 25.204 5.787 ( 5.670 -9.297 -18.748) 21.681 6.031 ( 1.383 -15.482 -9.974) 18.468 6.329 ( 4.077 12.873 -6.975) 15.199 6.366 ( -2.147 1.485 5.380) 5.980 6.500 ( 1.203 -3.790 -3.789) 5.492 6.851 ( -6.116 -1.062 -3.180) 6.975 6.900 ( 8.771 10.519 3.032) 14.027 7.024 ( -3.110 0.021 -0.656) 3.179 7.080 ( 2.922 -6.654 -3.121) 7.910 7.375 ( 0.151 6.118 5.869) 8.479 7.501 ( -9.546 -4.107 7.121) 12.597 7.621 ( -1.127 -15.759 4.239) 16.358 7.740 ( 0.899 -0.092 9.086) 9.130 8.008 ( 6.871 2.684 5.128) 8.984 8.107 ( -3.147 0.932 4.064) 5.224 8.157 ( 0.737 4.668 4.502) 6.527 8.272 ( -2.979 2.306 12.675) 13.223 8.323 ( -0.514 -4.720 5.082) 6.954 8.433 ( 2.325 -7.652 2.353) 8.336 8.529 ( -5.172 3.396 5.249) 8.114 8.603 ( -2.158 0.350 7.243) 7.566 8.695 ( 1.033 -3.036 -1.355) 3.482 8.787 ( 4.895 6.623 10.005) 12.959 8.873 ( 1.622 1.852 14.107) 14.320 9.052 ( -0.523 2.706 11.243) 11.575 9.125 ( 4.461 3.188 0.753) 5.534 9.177 ( -3.354 -2.687 2.538) 4.991 9.299 ( -1.282 -3.376 -1.580) 3.942 9.465 ( 5.427 1.908 8.182) 10.002 9.657 ( -0.604 3.337 -9.444) 10.034 9.786 ( -1.354 -3.141 -9.385) 9.989 9.840 ( 0.542 3.016 -13.599) 13.940 9.950 ( 2.277 1.120 -6.008) 6.521 9.963 ( -3.546 -2.279 -8.574) 9.554 10.009 ( -1.408 0.905 -6.316) 6.534 10.105 ( 3.312 1.711 0.696) 3.793 10.283 ( 4.929 1.535 -4.350) 6.751 10.303 ( -2.311 -4.255 -0.880) 4.921 10.367 ( -7.842 4.534 -8.083) 12.141 10.468 ( 3.572 1.417 -9.242) 10.009 10.517 ( 1.005 -1.013 -4.145) 4.383 10.567 ( -2.281 -5.316 -7.490) 9.464 10.644 ( -6.369 -12.124 -3.399) 14.110 10.685 ( -1.252 -2.959 -1.944) 3.755 10.732 ( -5.945 -8.440 -2.006) 10.517 10.870 ( 4.684 4.026 6.042) 8.640 11.009 ( -6.376 -1.905 6.155) 9.064 11.065 ( 0.712 -5.449 0.095) 5.497 11.366 ( 0.527 1.406 5.908) 6.096 11.392 ( 2.967 5.113 -2.990) 6.625 11.485 ( 3.531 4.105 -7.471) 9.227 11.595 ( -4.259 -6.916 0.426) 8.133 11.861 ( 2.838 5.401 -1.613) 6.311 11.957 ( 2.441 1.943 -4.655) 5.604 11.986 ( -2.142 -2.144 -2.178) 3.732 12.030 ( 1.767 4.249 10.362) 11.338 12.210 ( 2.393 5.257 4.324) 7.215 12.267 ( 2.839 5.482 1.511) 6.356 12.360 ( 0.617 8.604 -3.706) 9.389 12.400 ( 5.377 3.244 3.573) 7.225 12.535 ( 1.368 0.313 -0.256) 1.427 12.631 ( 1.697 0.051 -3.116) 3.549 12.662 ( -5.894 -5.973 -1.586) 8.540 12.841 ( -2.560 -4.445 -4.745) 6.987 12.884 ( -3.170 -6.493 -0.312) 7.233 12.928 ( -4.245 -9.487 -1.056) 10.447 13.055 ( -1.400 -0.169 1.086) 1.780 13.271 ( 3.700 1.068 -7.790) 8.690 13.402 ( -1.699 -5.253 -6.929) 8.860 13.480 ( -1.270 2.528 4.537) 5.347 13.610 ( -3.198 -3.529 6.025) 7.680 13.643 ( -3.552 -7.598 6.122) 10.384 14.024 ( -0.010 8.041 0.852) 8.086 14.113 ( 8.725 -1.470 3.437) 9.492 14.185 ( -8.253 2.195 6.675) 10.839 14.373 ( 2.875 1.966 3.064) 4.639 14.431 ( -0.964 -6.341 6.553) 9.169 14.529 ( -0.972 -3.556 10.249) 10.892 14.587 ( -6.911 -10.113 1.427) 12.331 14.798 ( 5.831 9.946 10.370) 15.507 15.025 ( -3.224 -5.321 5.344) 8.201 15.314 ( 3.587 2.827 -6.030) 7.564 15.455 ( -1.616 6.347 -11.386) 13.136 15.545 ( 0.834 -0.997 -11.440) 11.514 15.606 ( 3.739 5.187 -8.085) 10.307 15.747 ( 2.665 4.732 -9.486) 10.930 15.786 ( 3.392 3.711 -10.993) 12.088 15.801 ( 0.727 0.439 -10.922) 10.955 15.899 ( -0.881 -1.077 -5.564) 5.736 16.006 ( 0.486 3.185 -12.248) 12.665 16.258 ( 5.394 6.051 -5.883) 10.016 16.439 ( -4.999 -6.503 -12.942) 15.322 16.643 ( -0.933 -1.500 -11.418) 11.554 16.935 ( 0.313 0.617 15.383) 15.399 17.083 ( 0.850 1.262 -16.868) 16.936 17.141 ( -1.142 -1.779 -15.548) 15.691 17.332 ( 3.331 2.883 -14.423) 15.081 17.360 ( -0.983 1.097 -12.627) 12.712 17.713 ( -0.741 -1.569 0.046) 1.736 18.032 ( -0.548 -0.078 16.341) 16.351 18.040 ( -0.059 -0.919 16.293) 16.319 18.134 ( 0.016 1.048 18.094) 18.125 18.159 ( -0.724 -2.455 20.122) 20.284 18.371 ( 0.304 0.572 9.101) 9.124 18.566 ( 0.865 1.891 7.358) 7.646 19.186 ( 3.536 6.057 1.656) 7.206 19.330 ( 0.093 0.221 0.107) 0.262 19.392 ( -0.368 -3.321 -0.043) 3.342 19.406 ( -3.717 -3.755 -3.622) 6.406 19.545 ( -0.741 -1.461 5.410) 5.653 19.747 ( -0.541 -0.413 -1.772) 1.898 19.837 ( 0.371 0.261 1.037) 1.132 20.005 ( -0.887 0.766 6.205) 6.315 20.022 ( 1.006 -0.572 6.096) 6.205 20.173 ( 0.323 0.751 -5.899) 5.955 20.257 ( -0.484 0.863 8.058) 8.118 20.288 ( -0.082 -2.218 8.126) 8.424 20.475 ( -0.193 -3.317 1.609) 3.691 20.587 ( 0.671 5.095 2.769) 5.837 20.690 ( -2.346 -3.535 2.299) 4.826 20.892 ( 0.764 -0.283 3.947) 4.030 20.986 ( -2.916 -4.974 1.252) 5.900 21.034 ( -0.812 -1.780 -5.183) 5.540 21.257 ( 0.880 2.441 0.874) 2.738 21.318 ( -0.955 -2.378 1.364) 2.903 21.467 ( 2.926 6.181 1.713) 7.050 21.541 ( 2.018 -0.948 3.203) 3.903 21.601 ( -4.166 -3.429 6.020) 8.084 22.000 ( 0.592 1.698 -0.524) 1.873 22.082 ( -1.103 -3.540 -1.534) 4.013 22.165 ( 0.476 1.811 -4.281) 4.673 22.429 ( 7.040 6.071 -5.185) 10.644 22.560 ( -5.058 -1.338 -4.312) 6.780 22.800 ( -1.410 -2.619 -7.682) 8.238 23.094 ( 0.061 -1.217 -8.491) 8.578 28.283 ( 0.435 0.743 0.031) 0.861 28.310 ( -0.653 -1.068 -0.180) 1.265 28.387 ( 0.234 0.392 2.448) 2.490 28.552 ( 1.464 0.914 -3.315) 3.737 28.565 ( -0.513 0.733 -3.709) 3.816 28.750 ( -0.364 -0.667 -2.918) 3.015 30.184 ( 6.261 10.844 1.244) 12.583 30.428 ( -2.047 -3.535 -2.333) 4.704 30.515 ( 0.751 1.322 0.307) 1.551 30.704 ( -5.101 -8.861 -2.690) 10.573 36.793 ( -0.692 -1.282 29.398) 29.434 37.044 ( 0.803 1.858 5.892) 6.230 37.059 ( 0.375 0.239 6.993) 7.008 37.234 ( -0.310 -0.524 3.233) 3.289 37.713 ( -1.402 -2.284 -3.398) 4.328 37.941 ( 1.035 1.661 -8.545) 8.766 38.013 ( -1.925 -3.203 -9.433) 10.147 38.975 ( 1.734 1.367 5.474) 5.902 39.008 ( -0.892 0.151 3.412) 3.530 39.079 ( 0.253 0.386 -8.193) 8.206 39.429 ( 3.586 6.413 -1.373) 7.475 39.557 ( -2.204 -4.363 -3.007) 5.739 39.940 ( 1.232 2.039 1.353) 2.740 40.309 ( 0.635 1.254 -3.800) 4.052 40.835 ( 5.537 9.918 6.178) 12.931 41.119 ( -7.132 -12.531 4.592) 15.132 41.895 ( 0.951 1.527 8.288) 8.481 42.355 ( 1.678 3.686 -11.305) 12.009 42.499 ( -3.591 -6.867 -9.713) 12.425 43.010 ( 1.086 1.863 -9.210) 9.459 ======================= Grid point 110 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 0.000 0.000 48.313) 48.313 2.005 ( -0.000 0.000 48.313) 48.313 3.799 ( 0.000 0.000 -36.715) 36.715 3.799 ( 0.000 0.000 -36.715) 36.715 3.880 ( 0.000 0.000 80.490) 80.490 5.095 ( -0.000 0.000 0.531) 0.531 5.095 ( 0.000 0.000 0.531) 0.531 5.550 ( 0.000 -0.000 -17.217) 17.217 5.550 ( 0.000 -0.000 -17.217) 17.217 5.598 ( 0.000 0.000 26.921) 26.921 5.678 ( -0.000 0.000 -16.175) 16.175 6.415 ( 0.000 -0.000 -10.274) 10.274 6.425 ( 0.000 0.000 -2.905) 2.905 6.950 ( 0.000 0.000 14.210) 14.210 6.950 ( -0.000 0.000 14.210) 14.210 7.175 ( -0.000 0.000 8.336) 8.336 7.175 ( 0.000 0.000 8.336) 8.336 7.361 ( 0.000 0.000 36.197) 36.197 7.361 ( 0.000 -0.000 36.197) 36.197 7.462 ( -0.000 0.000 -23.083) 23.083 7.493 ( 0.000 0.000 -2.899) 2.899 7.686 ( 0.000 0.000 -27.184) 27.184 7.814 ( -0.000 0.000 13.733) 13.733 7.814 ( 0.000 0.000 13.733) 13.733 8.217 ( 0.000 0.000 16.608) 16.608 8.421 ( 0.000 -0.000 5.775) 5.775 8.421 ( 0.000 0.000 5.775) 5.775 8.683 ( 0.000 0.000 4.774) 4.774 8.726 ( -0.000 0.000 18.193) 18.193 8.726 ( 0.000 0.000 18.193) 18.193 8.813 ( 0.000 0.000 -6.589) 6.589 9.035 ( 0.000 -0.000 1.925) 1.925 9.104 ( -0.000 0.000 -14.539) 14.539 9.104 ( 0.000 -0.000 -14.539) 14.539 9.126 ( 0.000 0.000 6.952) 6.952 9.126 ( -0.000 0.000 6.952) 6.952 9.214 ( 0.000 0.000 -4.209) 4.209 9.222 ( 0.000 0.000 -24.207) 24.207 9.529 ( 0.000 0.000 -15.169) 15.169 9.529 ( 0.000 0.000 -15.169) 15.169 9.710 ( -0.000 0.000 29.289) 29.289 9.738 ( -0.000 0.000 -16.241) 16.241 9.738 ( 0.000 0.000 -16.241) 16.241 10.159 ( 0.000 -0.000 9.203) 9.203 10.270 ( 0.000 0.000 -2.645) 2.645 10.270 ( 0.000 0.000 -2.645) 2.645 10.310 ( -0.000 -0.000 -7.613) 7.613 10.310 ( -0.000 0.000 -7.613) 7.613 10.353 ( -0.000 0.000 -3.950) 3.950 10.554 ( -0.000 0.000 -2.029) 2.029 10.554 ( 0.000 -0.000 -2.029) 2.029 10.752 ( 0.000 -0.000 -2.791) 2.791 11.003 ( 0.000 0.000 -20.290) 20.290 11.003 ( 0.000 0.000 -20.290) 20.290 11.050 ( 0.000 0.000 19.543) 19.543 11.106 ( 0.000 0.000 -0.385) 0.385 11.106 ( -0.000 -0.000 -0.385) 0.385 11.142 ( -0.000 0.000 -0.880) 0.880 11.142 ( 0.000 0.000 -0.880) 0.880 11.238 ( 0.000 0.000 -18.236) 18.236 11.809 ( 0.000 0.000 4.005) 4.005 12.050 ( 0.000 0.000 5.464) 5.464 12.050 ( -0.000 0.000 5.464) 5.464 12.051 ( 0.000 0.000 6.450) 6.450 12.051 ( 0.000 0.000 6.450) 6.450 12.294 ( 0.000 0.000 3.876) 3.876 12.371 ( 0.000 0.000 6.491) 6.491 12.371 ( 0.000 0.000 6.491) 6.491 12.416 ( -0.000 -0.000 6.925) 6.925 12.416 ( 0.000 0.000 6.925) 6.925 12.528 ( -0.000 0.000 9.636) 9.636 12.528 ( 0.000 0.000 9.636) 9.636 12.625 ( 0.000 0.000 -6.666) 6.666 12.941 ( 0.000 0.000 -11.311) 11.311 13.027 ( 0.000 -0.000 -11.922) 11.922 13.027 ( 0.000 -0.000 -11.922) 11.922 13.940 ( -0.000 0.000 8.830) 8.830 13.979 ( 0.000 0.000 4.114) 4.114 13.979 ( 0.000 0.000 4.114) 4.114 14.075 ( 0.000 0.000 0.671) 0.671 14.110 ( 0.000 0.000 1.961) 1.961 14.110 ( -0.000 0.000 1.961) 1.961 14.509 ( 0.000 0.000 6.243) 6.243 14.544 ( 0.000 -0.000 4.368) 4.368 14.544 ( 0.000 0.000 4.368) 4.368 14.565 ( 0.000 0.000 -6.464) 6.464 14.565 ( 0.000 0.000 -6.464) 6.464 14.617 ( -0.000 0.000 4.286) 4.286 14.913 ( 0.000 0.000 -2.849) 2.849 14.913 ( 0.000 -0.000 -2.849) 2.849 15.013 ( -0.000 0.000 5.666) 5.666 15.019 ( 0.000 0.000 5.080) 5.080 15.130 ( 0.000 0.000 -0.347) 0.347 15.130 ( -0.000 0.000 -0.347) 0.347 15.344 ( 0.000 0.000 -1.259) 1.259 15.344 ( -0.000 0.000 -1.259) 1.259 15.428 ( 0.000 -0.000 -2.217) 2.217 15.534 ( 0.000 0.000 -13.425) 13.425 15.717 ( 0.000 0.000 -15.089) 15.089 15.717 ( -0.000 -0.000 -15.089) 15.089 15.881 ( 0.000 -0.000 -2.723) 2.723 16.377 ( -0.000 -0.000 -27.428) 27.428 16.602 ( 0.000 0.000 -7.547) 7.547 16.602 ( -0.000 0.000 -7.547) 7.547 16.778 ( 0.000 0.000 -7.690) 7.690 16.778 ( 0.000 0.000 -7.690) 7.690 17.599 ( 0.000 0.000 19.641) 19.641 18.081 ( -0.000 0.000 1.782) 1.782 18.301 ( 0.000 0.000 9.877) 9.877 18.301 ( 0.000 -0.000 9.877) 9.877 18.375 ( 0.000 0.000 8.922) 8.922 18.375 ( 0.000 0.000 8.922) 8.922 18.474 ( 0.000 0.000 6.154) 6.154 18.851 ( 0.000 0.000 -17.553) 17.553 19.058 ( -0.000 0.000 5.945) 5.945 19.058 ( -0.000 0.000 5.945) 5.945 19.396 ( -0.000 0.000 -6.092) 6.092 19.396 ( 0.000 0.000 -6.092) 6.092 19.729 ( 0.000 0.000 3.729) 3.729 19.883 ( 0.000 0.000 7.720) 7.720 19.956 ( 0.000 0.000 4.937) 4.937 19.956 ( 0.000 0.000 4.937) 4.937 20.029 ( 0.000 0.000 -8.287) 8.287 20.142 ( 0.000 0.000 -3.317) 3.317 20.142 ( 0.000 -0.000 -3.317) 3.317 20.269 ( -0.000 0.000 -9.160) 9.160 20.566 ( 0.000 0.000 13.270) 13.270 20.975 ( 0.000 0.000 -6.044) 6.044 21.065 ( -0.000 0.000 2.873) 2.873 21.065 ( 0.000 0.000 2.873) 2.873 21.092 ( -0.000 0.000 0.661) 0.661 21.092 ( -0.000 0.000 0.661) 0.661 21.497 ( -0.000 0.000 -0.436) 0.436 21.497 ( 0.000 -0.000 -0.436) 0.436 21.559 ( 0.000 0.000 1.845) 1.845 21.559 ( 0.000 0.000 1.845) 1.845 21.822 ( 0.000 0.000 8.191) 8.191 21.990 ( 0.000 0.000 2.659) 2.659 21.990 ( 0.000 0.000 2.659) 2.659 22.187 ( 0.000 0.000 -6.228) 6.228 22.228 ( -0.000 0.000 -4.023) 4.023 22.228 ( -0.000 0.000 -4.023) 4.023 22.783 ( -0.000 0.000 16.671) 16.671 23.410 ( 0.000 0.000 -11.472) 11.472 28.321 ( 0.000 0.000 1.214) 1.214 28.321 ( 0.000 0.000 1.214) 1.214 28.400 ( -0.000 -0.000 6.083) 6.083 28.433 ( 0.000 0.000 -3.579) 3.579 28.433 ( -0.000 0.000 -3.579) 3.579 28.692 ( 0.000 0.000 -6.791) 6.791 29.664 ( -0.000 0.000 3.673) 3.673 29.837 ( -0.000 0.000 -4.091) 4.091 31.155 ( 0.000 0.000 0.961) 0.961 31.196 ( 0.000 0.000 -0.850) 0.850 37.074 ( -0.000 0.000 12.508) 12.508 37.074 ( 0.000 0.000 12.508) 12.508 37.455 ( 0.000 0.000 9.702) 9.702 37.665 ( 0.000 0.000 -14.860) 14.860 37.665 ( 0.000 0.000 -14.860) 14.860 37.947 ( -0.000 -0.000 -12.478) 12.478 38.877 ( -0.000 0.000 3.583) 3.583 38.877 ( 0.000 0.000 3.583) 3.583 38.950 ( 0.000 0.000 -0.576) 0.576 38.950 ( -0.000 0.000 -0.576) 0.576 39.787 ( -0.000 -0.000 4.497) 4.497 39.787 ( 0.000 0.000 4.497) 4.497 40.005 ( 0.000 0.000 -5.546) 5.546 40.005 ( 0.000 0.000 -5.546) 5.546 40.050 ( 0.000 0.000 1.389) 1.389 40.052 ( -0.000 -0.000 1.474) 1.474 42.071 ( -0.000 0.000 12.827) 12.827 42.071 ( 0.000 0.000 12.827) 12.827 42.624 ( -0.000 0.000 -12.122) 12.122 42.624 ( -0.000 0.000 -12.122) 12.122 ======================= Grid point 111 (20/36) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 22.234 12.325 42.306) 49.356 2.502 ( 37.021 21.836 38.014) 57.379 3.923 ( 10.183 5.561 -33.561) 35.510 4.041 ( 19.685 11.845 -30.798) 38.423 4.069 ( 17.237 9.977 71.139) 73.874 4.983 ( -8.172 -4.769 1.383) 9.562 5.079 ( -1.887 -1.463 1.576) 2.861 5.423 ( -5.744 -1.477 1.641) 6.154 5.462 ( -5.365 -5.395 -15.018) 16.836 5.716 ( 2.257 4.599 -1.898) 5.463 5.780 ( 10.392 3.438 -3.617) 11.528 6.409 ( -1.821 -1.234 -3.901) 4.478 6.573 ( 11.031 6.533 -3.484) 13.285 6.772 ( -12.337 -8.134 15.456) 21.383 6.848 ( -7.534 -2.907 15.844) 17.783 7.086 ( -5.392 -6.237 9.461) 12.549 7.140 ( -4.253 -0.024 2.591) 4.980 7.261 ( -7.019 -0.661 3.791) 8.005 7.381 ( 1.441 -7.106 6.857) 9.979 7.451 ( 0.110 4.386 11.044) 11.884 7.627 ( 9.096 5.676 1.680) 10.853 7.770 ( 1.701 2.394 -2.340) 3.755 7.897 ( 11.535 5.994 1.464) 13.081 7.972 ( 10.505 5.368 12.931) 17.504 8.250 ( 2.539 1.512 14.910) 15.200 8.408 ( -0.776 -0.658 6.796) 6.872 8.464 ( 2.782 1.904 4.960) 5.997 8.686 ( 2.304 0.767 9.835) 10.130 8.771 ( 0.603 0.075 9.904) 9.922 8.780 ( -9.982 -4.663 2.832) 11.375 8.803 ( 2.406 0.489 3.505) 4.279 8.828 ( 1.686 0.908 2.524) 3.168 8.940 ( -11.479 -2.383 -9.036) 14.801 9.035 ( 0.790 -7.260 1.766) 7.514 9.165 ( -2.470 5.471 -4.324) 7.398 9.207 ( 0.567 2.034 -11.002) 11.203 9.269 ( 5.493 -4.123 -5.811) 8.996 9.355 ( 7.198 6.786 -4.155) 10.729 9.482 ( -4.350 -1.650 -9.614) 10.680 9.544 ( 1.217 -1.205 -12.466) 12.583 9.649 ( -3.621 -0.460 19.675) 20.011 9.755 ( 1.123 0.782 -10.697) 10.784 9.789 ( 3.713 1.796 -12.625) 13.282 10.146 ( -1.777 -1.684 0.405) 2.482 10.189 ( -5.358 -2.922 -3.687) 7.130 10.221 ( -3.341 -1.867 -3.449) 5.152 10.276 ( -3.714 -1.727 -7.813) 8.822 10.322 ( 0.139 -0.357 -7.719) 7.728 10.411 ( 4.151 1.257 -4.159) 6.009 10.490 ( -3.575 -0.506 0.167) 3.614 10.560 ( 0.653 1.000 1.005) 1.561 10.795 ( 0.911 -1.245 -9.904) 10.023 10.900 ( -5.584 -2.356 -13.477) 14.777 10.930 ( -2.679 -1.878 -14.478) 14.843 11.039 ( -2.248 -2.303 0.231) 3.227 11.066 ( -4.006 4.024 -1.417) 5.852 11.125 ( 4.263 -3.881 2.866) 6.438 11.209 ( 1.690 3.709 -4.622) 6.163 11.239 ( 8.633 2.887 6.713) 11.310 11.364 ( 5.868 3.891 -7.982) 10.644 11.762 ( -5.418 -2.800 1.639) 6.315 11.865 ( -10.480 -5.371 8.147) 14.319 11.930 ( -2.001 -5.161 5.807) 8.023 12.027 ( -5.048 0.047 2.346) 5.567 12.058 ( -3.543 0.113 2.809) 4.523 12.219 ( -8.291 -2.933 1.713) 8.960 12.263 ( 0.762 -0.356 12.068) 12.097 12.333 ( -0.005 -4.344 8.552) 9.592 12.428 ( -1.199 -1.645 9.162) 9.386 12.514 ( -0.129 2.020 5.685) 6.034 12.577 ( 7.537 4.422 2.176) 9.005 12.628 ( 4.735 2.729 -1.331) 5.625 12.768 ( 6.468 2.297 -1.407) 7.007 12.911 ( 0.683 4.915 -9.153) 10.411 13.000 ( -0.089 -3.420 -8.811) 9.452 13.141 ( 6.865 4.387 -8.086) 11.478 13.689 ( -14.658 -8.034 2.419) 16.889 13.806 ( -12.268 -6.374 2.325) 14.019 13.912 ( -9.736 -7.667 6.915) 14.191 13.919 ( -5.344 -1.495 2.744) 6.190 14.083 ( 0.155 -9.921 4.911) 11.071 14.110 ( -10.123 4.810 2.669) 11.521 14.387 ( -3.874 -5.453 8.770) 11.030 14.521 ( -2.203 -2.285 0.546) 3.221 14.571 ( -1.035 6.144 6.621) 9.092 14.625 ( 4.383 -0.164 -4.001) 5.937 14.714 ( 3.406 3.269 4.250) 6.352 14.775 ( 10.373 1.672 -3.359) 11.031 14.909 ( 2.673 1.422 -10.707) 11.127 14.956 ( -3.630 -3.231 2.133) 5.306 14.989 ( 2.985 6.329 0.030) 6.997 15.064 ( 3.415 0.562 1.939) 3.967 15.151 ( -0.173 2.507 2.250) 3.373 15.179 ( 5.484 0.616 2.127) 5.914 15.303 ( -0.734 -0.529 -0.302) 0.954 15.349 ( 2.597 0.549 -6.717) 7.223 15.397 ( 3.371 3.138 -3.169) 5.590 15.610 ( 3.396 2.177 -7.750) 8.737 15.712 ( 0.487 -0.684 -13.755) 13.780 15.867 ( 6.511 5.693 -19.693) 21.509 15.888 ( 2.078 -0.156 -8.712) 8.957 16.344 ( -2.167 -1.240 -26.722) 26.838 16.663 ( 5.028 2.961 -6.691) 8.878 16.700 ( 7.447 4.145 -6.983) 11.018 16.797 ( 1.462 1.043 -7.142) 7.364 16.832 ( 4.716 2.570 -7.372) 9.121 17.536 ( -4.547 -2.625 18.717) 19.440 17.966 ( -6.853 -3.876 1.276) 7.976 18.301 ( 0.064 -0.044 9.494) 9.494 18.361 ( -1.173 -0.669 7.973) 8.086 18.401 ( 1.708 1.007 11.155) 11.330 18.420 ( 6.558 3.680 8.858) 11.619 18.490 ( 1.321 0.817 6.843) 7.017 18.783 ( -5.192 -2.988 -10.379) 11.984 19.072 ( 0.554 2.639 4.848) 5.548 19.089 ( 3.972 -0.136 5.593) 6.862 19.386 ( -0.883 -0.375 -5.864) 5.942 19.456 ( 3.789 2.229 -8.887) 9.915 19.740 ( 0.922 0.501 3.188) 3.356 19.796 ( -3.618 -2.046 7.188) 8.303 19.958 ( 0.212 -0.089 5.186) 5.191 20.013 ( -1.379 -0.715 -7.733) 7.887 20.054 ( -2.849 -1.313 -1.940) 3.689 20.119 ( 7.877 3.327 3.098) 9.095 20.139 ( -0.398 0.754 -2.435) 2.580 20.374 ( 6.113 3.506 -6.504) 9.590 20.553 ( -0.965 -0.508 13.308) 13.353 20.969 ( -0.486 -0.036 -4.562) 4.588 21.010 ( -3.630 -2.955 2.639) 5.373 21.062 ( -0.985 -0.939 -0.150) 1.369 21.098 ( -1.426 1.728 0.687) 2.344 21.119 ( 2.576 -0.124 0.275) 2.594 21.411 ( -7.615 -4.922 6.157) 10.960 21.476 ( -0.268 -3.615 1.035) 3.770 21.512 ( -5.190 2.872 1.255) 6.063 21.576 ( 1.509 -0.453 2.160) 2.673 21.829 ( -0.153 0.172 3.876) 3.882 21.880 ( -11.143 -7.911 1.013) 13.703 21.994 ( 0.430 -0.137 0.962) 1.063 22.039 ( 3.338 3.011 4.880) 6.635 22.197 ( -2.341 -1.326 -3.677) 4.556 22.459 ( 8.293 4.736 -8.960) 13.095 22.742 ( -3.370 -1.979 11.968) 12.590 23.321 ( -7.597 -4.361 -11.943) 14.811 28.310 ( -0.843 -0.484 1.604) 1.875 28.326 ( 0.364 0.201 0.955) 1.041 28.412 ( 0.817 0.464 5.140) 5.225 28.432 ( -0.001 0.346 -3.225) 3.243 28.435 ( 0.427 -0.086 -3.746) 3.771 28.690 ( -0.216 -0.124 -6.563) 6.568 29.726 ( 5.481 3.165 3.680) 7.321 29.903 ( 5.772 3.332 -4.278) 7.920 31.074 ( -6.975 -4.027 0.921) 8.106 31.115 ( -6.537 -3.774 -1.036) 7.619 37.090 ( 1.403 0.768 12.137) 12.241 37.093 ( 1.659 0.999 12.710) 12.857 37.437 ( -1.603 -0.927 9.252) 9.436 37.664 ( -0.010 0.029 -14.250) 14.250 37.687 ( 1.690 0.951 -15.045) 15.170 37.901 ( -3.625 -2.038 -11.363) 12.100 38.438 ( -31.331 -18.327 25.925) 44.605 38.865 ( -1.505 -0.365 -0.301) 1.578 38.931 ( 4.410 1.747 2.457) 5.342 38.973 ( 2.094 1.701 -0.106) 2.700 39.539 ( -12.465 -7.583 2.456) 14.796 39.639 ( -5.512 -2.476 -2.535) 6.553 39.819 ( 2.855 1.335 4.574) 5.555 40.040 ( 2.915 1.661 -5.575) 6.507 40.338 ( 16.247 9.363 6.496) 19.845 40.884 ( 31.822 18.371 -24.539) 44.185 42.052 ( -1.573 -0.561 12.348) 12.461 42.080 ( 1.025 0.230 11.508) 11.556 42.594 ( -2.512 -1.206 -12.275) 12.588 42.621 ( -0.177 -0.321 -12.145) 12.151 ======================= Grid point 112 (21/36) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( 29.337 14.250 32.039) 45.719 3.326 ( 31.880 20.055 34.057) 50.778 4.159 ( 8.742 4.797 -21.316) 23.534 4.523 ( 12.251 10.549 4.204) 16.705 4.570 ( 18.771 17.790 10.047) 27.745 4.881 ( 12.226 -6.484 7.714) 15.844 5.005 ( -1.514 3.040 11.174) 11.678 5.334 ( -1.811 -6.391 -6.020) 8.965 5.378 ( -0.549 2.856 -6.107) 6.765 5.799 ( 0.145 8.364 3.901) 9.230 5.999 ( 12.357 1.416 -2.878) 12.766 6.295 ( -6.755 -6.540 4.918) 10.610 6.500 ( -11.259 -1.325 12.981) 17.235 6.698 ( -4.991 -8.728 8.113) 12.919 6.799 ( 5.618 2.308 5.659) 8.301 6.928 ( -7.384 -2.280 0.724) 7.761 7.038 ( -3.551 -4.096 -7.639) 9.367 7.138 ( -5.622 2.232 0.305) 6.057 7.336 ( -1.018 -2.891 -3.335) 4.529 7.519 ( 2.840 1.130 5.019) 5.876 7.786 ( 0.836 6.268 8.776) 10.817 7.869 ( 8.104 1.834 6.513) 10.558 8.091 ( -0.716 5.732 7.501) 9.468 8.214 ( 12.591 1.680 5.230) 13.737 8.351 ( 7.410 3.776 9.710) 12.785 8.392 ( -1.352 0.264 8.937) 9.042 8.498 ( -1.488 -4.652 4.842) 6.877 8.572 ( 0.161 2.030 1.461) 2.506 8.623 ( -11.867 -7.979 -6.052) 15.528 8.737 ( 2.378 -2.592 8.206) 8.928 8.834 ( 1.886 -0.608 2.720) 3.365 8.869 ( 2.409 5.444 2.190) 6.343 8.949 ( 2.846 5.044 -6.455) 8.672 9.003 ( 0.271 -1.715 11.141) 11.275 9.183 ( 1.719 -3.748 -7.127) 8.234 9.226 ( 1.023 5.370 5.049) 7.441 9.318 ( 4.993 -1.349 -5.718) 7.710 9.415 ( -0.536 0.976 1.164) 1.611 9.458 ( -4.544 -3.727 6.649) 8.874 9.560 ( 6.132 3.901 -7.361) 10.344 9.610 ( -5.693 4.637 -1.194) 7.439 9.787 ( 1.551 1.772 -4.623) 5.188 9.856 ( 2.523 -0.980 -6.849) 7.365 9.999 ( -6.450 -7.558 -10.568) 14.506 10.089 ( -8.526 -1.046 -4.832) 9.855 10.122 ( -10.652 -3.502 -7.096) 13.270 10.174 ( 1.719 -6.873 -2.255) 7.435 10.307 ( -2.194 1.485 -8.458) 8.864 10.430 ( -1.356 1.960 -1.781) 2.975 10.533 ( 0.218 4.661 9.739) 10.799 10.578 ( 4.564 -0.811 -13.568) 14.338 10.775 ( -1.244 -3.964 -12.906) 13.558 10.808 ( -4.099 -2.360 -7.369) 8.756 10.854 ( 1.510 -3.675 -11.102) 11.791 10.967 ( -3.380 4.512 -1.397) 5.808 11.087 ( -0.058 -3.276 -8.366) 8.985 11.139 ( 0.027 -2.860 1.854) 3.408 11.250 ( 1.384 2.225 -4.099) 4.865 11.335 ( -5.356 -3.588 7.758) 10.087 11.410 ( 1.789 2.778 7.823) 8.492 11.661 ( -1.614 2.646 0.063) 3.100 11.748 ( 0.099 -4.482 2.917) 5.349 11.901 ( 2.832 -2.217 -0.448) 3.624 11.960 ( -4.527 2.457 -0.838) 5.218 12.012 ( -2.200 5.569 -1.913) 6.286 12.055 ( -4.940 -3.283 1.936) 6.240 12.253 ( -2.685 -3.619 9.673) 10.671 12.354 ( 4.998 0.978 11.684) 12.746 12.422 ( 0.378 -0.805 11.813) 11.846 12.512 ( 3.823 -5.379 5.687) 8.711 12.608 ( -4.302 -3.520 -3.197) 6.412 12.708 ( -0.590 8.252 -3.538) 8.998 12.847 ( 1.534 0.148 -8.170) 8.314 12.942 ( 0.545 -1.215 -7.054) 7.179 13.089 ( 4.490 4.530 0.420) 6.393 13.180 ( -6.639 -4.805 -1.028) 8.260 13.497 ( -0.229 2.322 -2.021) 3.087 13.589 ( -5.801 -4.874 7.495) 10.658 13.666 ( -10.131 -1.480 -2.777) 10.608 13.829 ( -2.317 -3.076 -0.949) 3.966 13.871 ( -9.445 -3.800 5.131) 11.401 13.998 ( -4.763 -5.921 4.911) 9.048 14.335 ( 0.166 -3.011 12.259) 12.625 14.422 ( -6.928 -2.078 2.356) 7.607 14.475 ( -9.087 -5.547 9.926) 14.556 14.629 ( -2.868 -3.374 -6.769) 8.089 14.777 ( 0.672 0.146 5.703) 5.744 14.799 ( 1.301 5.109 7.455) 9.131 14.916 ( 2.633 -5.780 -2.367) 6.778 14.984 ( -4.106 2.023 7.252) 8.576 15.064 ( 3.839 1.498 -9.403) 10.266 15.135 ( 6.432 -1.249 -4.226) 7.797 15.241 ( 2.755 11.554 -6.410) 13.497 15.336 ( 8.696 -0.784 0.199) 8.734 15.409 ( 4.577 3.653 -4.204) 7.209 15.440 ( 4.594 4.623 -3.009) 7.178 15.505 ( 5.752 5.540 -9.305) 12.262 15.633 ( 0.978 -1.210 -9.413) 9.541 15.737 ( 2.023 -0.728 -5.333) 5.750 15.916 ( 1.340 1.065 -15.748) 15.840 16.013 ( 4.726 3.542 -23.188) 23.928 16.307 ( -0.770 -0.487 -23.952) 23.969 16.793 ( 5.945 3.023 -4.400) 7.990 16.826 ( 0.068 1.011 -4.701) 4.809 16.880 ( 8.414 4.094 -7.138) 11.769 16.958 ( 6.036 3.125 -7.295) 9.971 17.459 ( -1.349 -0.587 16.215) 16.281 17.831 ( -5.341 -2.542 -0.549) 5.941 18.304 ( 0.415 -0.212 8.526) 8.539 18.331 ( -1.301 -0.713 6.736) 6.897 18.432 ( 1.184 0.424 12.914) 12.975 18.508 ( 0.836 1.224 7.956) 8.093 18.531 ( 2.517 0.603 8.514) 8.899 18.666 ( -4.702 -2.606 0.243) 5.382 19.114 ( 0.122 4.099 3.672) 5.505 19.186 ( 7.485 -0.833 2.323) 7.881 19.361 ( -1.593 -0.169 -3.936) 4.250 19.510 ( 0.138 1.174 -8.178) 8.263 19.733 ( -1.192 -0.777 3.927) 4.176 19.773 ( 0.919 0.389 5.477) 5.567 19.960 ( 1.619 -5.204 2.306) 5.918 19.968 ( -3.785 3.732 1.404) 5.498 19.998 ( -1.548 -0.577 -7.328) 7.512 20.120 ( -0.637 -1.715 -1.417) 2.314 20.311 ( 7.007 5.101 4.381) 9.712 20.486 ( 3.486 2.231 -2.195) 4.685 20.541 ( 0.473 0.757 12.703) 12.735 20.904 ( -2.654 -6.379 5.128) 8.604 20.916 ( -8.715 -1.978 -0.498) 8.951 21.014 ( -4.706 -1.515 6.492) 8.160 21.061 ( 0.563 -3.876 -3.299) 5.121 21.090 ( -4.713 0.004 -3.538) 5.893 21.262 ( -3.031 -1.145 10.716) 11.195 21.438 ( 1.742 -2.608 4.044) 5.117 21.497 ( -2.664 7.842 2.071) 8.537 21.593 ( 0.959 -0.399 2.804) 2.990 21.720 ( -3.033 -3.546 -7.647) 8.959 21.844 ( 2.265 -3.132 4.751) 6.124 22.009 ( 1.825 -0.308 -3.413) 3.882 22.097 ( -1.241 3.298 -2.909) 4.570 22.178 ( 1.892 1.023 3.033) 3.718 22.578 ( 1.277 0.296 -9.086) 9.180 22.661 ( -1.844 -1.498 5.417) 5.915 23.115 ( -9.756 -5.224 -12.239) 16.500 28.291 ( -0.770 -0.453 1.762) 1.975 28.335 ( 0.491 0.234 0.738) 0.917 28.429 ( 0.724 0.321 1.461) 1.663 28.436 ( -0.180 0.503 -3.167) 3.212 28.452 ( 1.288 0.293 -1.535) 2.025 28.684 ( -0.304 -0.175 -5.922) 5.932 29.892 ( 8.899 5.137 3.563) 10.876 30.074 ( 8.975 5.175 -4.704) 11.378 30.873 ( -10.358 -5.980 1.203) 12.020 30.940 ( -8.647 -4.992 -2.224) 10.229 37.129 ( 1.953 0.997 11.084) 11.299 37.148 ( 3.186 1.960 13.008) 13.535 37.392 ( -2.179 -1.276 8.034) 8.422 37.665 ( -0.179 0.315 -12.139) 12.145 37.706 ( -1.225 -0.436 -11.707) 11.779 37.824 ( -3.899 -0.628 -6.385) 7.507 37.890 ( -14.878 -11.251 29.326) 34.756 38.816 ( -2.782 -1.819 -10.297) 10.820 39.005 ( 2.425 2.333 2.432) 4.152 39.066 ( 4.815 2.429 0.816) 5.454 39.339 ( -4.589 -2.851 4.298) 6.904 39.570 ( -2.842 -0.793 -5.241) 6.014 39.893 ( 3.682 1.814 4.706) 6.244 40.118 ( 3.750 1.948 -5.629) 7.039 40.666 ( 12.727 7.201 10.028) 17.730 41.308 ( 7.804 4.383 -18.464) 20.519 42.025 ( -1.506 1.071 11.150) 11.302 42.104 ( 1.854 -1.117 4.865) 5.325 42.542 ( -2.363 0.165 -13.741) 13.943 42.612 ( -0.031 -1.140 -12.300) 12.353 ======================= Grid point 113 (22/36) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.398 ( 18.110 6.973 22.830) 29.963 3.882 ( 15.329 9.828 25.152) 31.052 4.233 ( -1.279 3.475 10.057) 10.718 4.452 ( -10.159 -5.897 24.995) 27.617 4.822 ( 0.551 2.251 -7.312) 7.670 4.989 ( 6.135 2.959 -14.712) 16.212 5.231 ( -1.804 0.569 -12.692) 12.832 5.369 ( 6.740 -0.863 -2.372) 7.197 5.649 ( 28.421 11.433 14.730) 33.992 5.888 ( 1.428 8.402 5.262) 10.016 6.091 ( -9.634 -3.258 -2.960) 10.592 6.169 ( 3.934 -5.447 9.309) 11.481 6.404 ( -5.257 5.197 3.054) 7.998 6.496 ( -2.470 -9.786 6.885) 12.218 6.774 ( -2.844 -4.720 19.406) 20.173 6.824 ( -5.761 4.139 2.380) 7.483 6.979 ( 1.187 -4.211 -9.805) 10.736 7.160 ( 1.237 3.625 -4.283) 5.746 7.298 ( -0.931 -1.369 -12.295) 12.406 7.536 ( -2.001 1.297 2.059) 3.150 7.819 ( 0.376 0.145 10.448) 10.456 7.904 ( -2.811 -1.968 6.834) 7.647 8.071 ( -2.679 0.915 11.769) 12.105 8.216 ( -5.811 -2.536 -7.437) 9.773 8.363 ( 0.845 1.149 9.582) 9.688 8.484 ( 3.046 2.521 7.748) 8.698 8.506 ( 1.293 1.090 1.425) 2.211 8.551 ( 4.616 -1.991 4.917) 7.032 8.700 ( 3.551 0.189 2.178) 4.170 8.756 ( 7.008 -1.761 4.723) 8.632 8.853 ( 3.089 -2.050 7.669) 8.518 8.922 ( -6.762 3.016 -2.098) 7.695 8.998 ( 7.100 6.086 3.868) 10.120 9.107 ( 6.153 1.192 1.041) 6.354 9.220 ( 2.218 2.554 -1.870) 3.865 9.236 ( -6.568 0.397 8.737) 10.938 9.305 ( 1.745 -4.473 5.702) 7.455 9.411 ( 3.612 -0.445 -0.642) 3.696 9.502 ( -2.993 1.142 -6.311) 7.077 9.538 ( -0.185 6.119 7.076) 9.356 9.640 ( -1.143 0.416 -11.683) 11.746 9.721 ( -10.939 -4.421 -9.665) 15.252 9.817 ( -2.404 -1.347 -2.190) 3.520 9.870 ( -1.029 -2.728 -5.955) 6.630 9.926 ( -4.210 -4.458 -4.648) 7.694 10.037 ( 5.684 1.788 -4.569) 7.509 10.141 ( 0.647 -4.414 -1.029) 4.578 10.268 ( -7.065 4.558 -4.572) 9.570 10.395 ( -3.864 -1.164 -6.338) 7.513 10.489 ( -1.002 -2.338 5.005) 5.614 10.674 ( -1.757 -1.402 -19.166) 19.298 10.720 ( 7.978 -3.807 0.878) 8.884 10.860 ( 3.029 7.215 -8.196) 11.332 10.870 ( 1.502 -2.716 -1.087) 3.288 10.977 ( 0.086 6.402 -1.413) 6.557 11.012 ( -3.406 -0.820 -9.491) 10.117 11.077 ( -1.490 -6.390 -3.249) 7.322 11.163 ( -5.867 -5.055 -4.691) 9.054 11.317 ( 0.923 4.567 0.072) 4.660 11.418 ( -1.163 -2.244 6.742) 7.200 11.670 ( -1.775 0.322 -9.835) 9.999 11.733 ( 1.479 -0.254 -0.271) 1.525 11.927 ( -0.890 4.582 2.312) 5.208 11.971 ( 1.802 -0.987 -2.127) 2.957 12.048 ( 4.115 1.499 3.425) 5.559 12.084 ( 6.031 3.648 0.021) 7.049 12.178 ( -4.452 -2.265 12.994) 13.921 12.337 ( -4.194 -7.811 6.229) 10.835 12.422 ( -0.046 2.069 3.205) 3.815 12.494 ( -3.757 1.063 7.806) 8.728 12.547 ( 1.973 -1.490 2.987) 3.877 12.711 ( -3.985 -1.558 2.423) 4.917 12.874 ( 5.798 2.046 -3.692) 7.172 12.960 ( 5.078 -3.974 -7.627) 9.988 13.025 ( -6.622 -1.664 -2.518) 7.277 13.070 ( -7.171 1.699 -0.906) 7.425 13.486 ( -0.658 -2.440 -3.402) 4.238 13.547 ( -1.975 -2.226 -6.787) 7.411 13.621 ( -1.966 11.452 4.755) 12.555 13.793 ( 3.257 -6.264 -0.585) 7.085 13.816 ( 2.017 3.928 10.291) 11.199 13.913 ( -0.484 -4.133 7.122) 8.249 14.173 ( -7.472 -2.950 4.479) 9.197 14.314 ( -4.771 -4.809 -1.912) 7.039 14.385 ( 1.434 -0.828 16.521) 16.603 14.528 ( -4.269 -1.274 -4.034) 6.009 14.791 ( -0.508 2.277 4.157) 4.767 14.858 ( 1.482 -0.241 4.198) 4.459 14.892 ( 0.112 -2.592 9.449) 9.799 14.944 ( -2.111 2.236 3.401) 4.585 15.121 ( 2.176 -0.340 -4.939) 5.408 15.229 ( 5.501 -0.672 -5.031) 7.485 15.335 ( -1.719 0.560 -10.545) 10.699 15.388 ( 1.018 1.690 -4.473) 4.888 15.475 ( 1.710 2.004 -6.762) 7.257 15.551 ( 1.730 3.722 -9.273) 10.141 15.627 ( 1.147 2.021 -5.024) 5.535 15.668 ( 2.226 -1.635 -10.719) 11.069 15.767 ( 2.950 2.458 -2.760) 4.729 15.927 ( 0.178 -1.773 -21.041) 21.116 16.098 ( 1.884 1.905 -18.918) 19.107 16.309 ( 0.453 0.246 -19.200) 19.206 16.812 ( -1.231 -0.269 -1.447) 1.919 16.888 ( 2.583 0.967 -2.559) 3.762 17.025 ( 4.451 1.857 -8.658) 9.911 17.057 ( 2.290 1.556 -7.734) 8.215 17.474 ( 1.285 0.963 12.406) 12.509 17.747 ( -2.416 -0.865 -0.417) 2.600 18.306 ( 0.199 -0.548 8.027) 8.048 18.314 ( -0.375 0.187 6.124) 6.138 18.454 ( 1.371 -0.482 11.075) 11.170 18.505 ( -1.856 1.252 9.000) 9.274 18.560 ( 1.178 -0.742 9.877) 9.974 18.595 ( -1.633 -0.904 6.159) 6.435 19.147 ( 0.212 1.846 2.014) 2.741 19.272 ( 2.416 -1.332 -2.956) 4.044 19.358 ( 1.634 1.028 0.851) 2.110 19.486 ( -2.731 -0.031 -4.169) 4.984 19.720 ( -0.173 -0.095 5.273) 5.277 19.784 ( 0.430 -0.236 3.265) 3.302 19.914 ( -1.492 -0.590 0.975) 1.878 19.979 ( -0.049 0.936 2.674) 2.833 19.981 ( 0.266 -0.813 -6.722) 6.776 20.093 ( -0.435 -1.147 -0.815) 1.472 20.412 ( 1.852 1.245 6.435) 6.811 20.530 ( 0.868 1.551 5.903) 6.165 20.588 ( 0.109 1.417 9.952) 10.053 20.740 ( -4.980 -1.558 4.072) 6.619 20.828 ( 3.095 -4.889 10.106) 11.645 20.930 ( -6.091 -0.952 7.815) 9.954 21.005 ( -1.995 -1.289 -5.106) 5.632 21.046 ( -0.804 -0.407 -4.252) 4.346 21.251 ( 0.129 1.318 -1.853) 2.278 21.475 ( 1.560 0.269 5.756) 5.969 21.562 ( 1.724 6.185 5.788) 8.645 21.597 ( 0.769 -1.628 2.030) 2.713 21.661 ( -1.628 -1.321 -12.727) 12.898 21.813 ( -0.848 -4.000 9.566) 10.403 22.044 ( 3.060 -0.901 -4.559) 5.564 22.091 ( -3.189 2.174 -4.275) 5.760 22.267 ( 5.320 3.987 -1.876) 6.907 22.482 ( -5.792 -4.916 -5.627) 9.454 22.683 ( 1.274 0.626 -2.199) 2.618 22.958 ( -3.890 -1.677 -10.938) 11.729 28.279 ( -0.286 -0.175 1.710) 1.743 28.344 ( 0.250 0.106 0.789) 0.834 28.434 ( -0.085 0.072 -4.152) 4.153 28.444 ( 0.327 0.273 1.526) 1.584 28.473 ( 0.639 0.217 -1.731) 1.858 28.678 ( -0.152 -0.089 -5.313) 5.316 30.082 ( 6.526 3.767 3.156) 8.170 30.259 ( 6.109 3.518 -5.112) 8.708 30.662 ( -6.789 -3.920 1.839) 8.052 30.762 ( -6.009 -3.465 -3.024) 7.567 37.163 ( 0.942 0.457 9.953) 10.008 37.227 ( 3.209 1.922 12.427) 12.978 37.347 ( -1.762 -1.084 6.285) 6.616 37.591 ( -6.395 -1.948 33.326) 33.990 37.663 ( -0.525 0.015 -7.896) 7.913 37.701 ( -0.492 -2.613 -7.680) 8.128 37.820 ( -0.058 0.140 -13.940) 13.941 38.761 ( -1.390 -1.128 -17.573) 17.664 39.066 ( 1.819 2.520 5.075) 5.951 39.110 ( -0.192 -1.194 4.542) 4.700 39.332 ( 2.337 1.288 0.090) 2.670 39.511 ( -2.683 -1.004 -5.499) 6.201 39.956 ( 1.690 0.869 4.737) 5.104 40.181 ( 1.729 0.836 -5.653) 5.970 40.875 ( 5.517 3.020 11.071) 12.733 41.353 ( -0.780 -0.538 -6.378) 6.448 42.021 ( -0.701 1.447 12.335) 12.439 42.107 ( 0.565 -1.815 -1.687) 2.542 42.525 ( -0.765 1.029 -15.908) 15.960 42.602 ( 0.130 -0.953 -12.525) 12.562 ======================= Grid point 118 (23/36) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( 16.655 32.796 34.757) 50.606 3.105 ( 21.704 34.629 33.353) 52.751 4.144 ( 7.616 14.592 -24.707) 29.688 4.373 ( 12.287 19.782 -24.357) 33.698 4.408 ( 15.444 19.552 48.397) 54.434 4.876 ( -4.678 -0.238 7.454) 8.804 5.061 ( 0.340 0.850 0.864) 1.259 5.292 ( -5.323 -7.956 5.269) 10.927 5.404 ( -1.132 -1.802 -13.747) 13.910 5.798 ( 7.492 -2.102 6.388) 10.068 5.920 ( 1.295 14.242 -6.839) 15.852 6.318 ( -5.847 -8.305 7.720) 12.758 6.619 ( -1.750 -15.839 7.070) 17.433 6.653 ( -8.011 -0.949 9.501) 12.464 6.777 ( 6.036 10.445 -1.529) 12.160 7.029 ( -9.219 -3.461 6.065) 11.565 7.111 ( -1.668 -0.548 -6.299) 6.539 7.119 ( 5.372 -12.974 5.945) 15.249 7.317 ( -5.968 -0.738 5.556) 8.187 7.483 ( 0.829 -0.682 -3.139) 3.317 7.753 ( 6.810 7.521 8.952) 13.531 7.950 ( -3.945 10.321 2.003) 11.230 7.960 ( 15.209 3.353 12.444) 19.935 8.163 ( 1.521 9.899 4.979) 11.185 8.311 ( 3.378 5.951 12.169) 13.961 8.371 ( -0.877 -1.771 8.906) 9.123 8.537 ( 0.046 3.042 1.886) 3.579 8.609 ( -2.427 -7.328 3.886) 8.643 8.682 ( -6.752 -12.567 -5.709) 15.366 8.729 ( -2.179 3.765 7.495) 8.666 8.810 ( 0.314 -1.534 3.007) 3.391 8.863 ( 2.076 3.610 -3.131) 5.210 8.886 ( 2.524 1.541 2.749) 4.038 9.073 ( -0.375 0.177 12.657) 12.664 9.110 ( -0.054 1.172 0.545) 1.293 9.214 ( 1.645 1.165 -15.013) 15.147 9.371 ( -2.328 8.179 -4.456) 9.601 9.406 ( -1.048 -5.228 -0.985) 5.422 9.446 ( 5.452 0.384 8.995) 10.526 9.525 ( -1.855 2.022 -3.181) 4.201 9.640 ( 4.690 -2.844 -7.866) 9.589 9.773 ( 0.296 0.677 -2.370) 2.482 9.855 ( 1.423 4.526 -7.946) 9.255 10.072 ( -7.571 -5.421 -7.830) 12.167 10.096 ( -2.906 -6.747 -1.824) 7.570 10.152 ( 0.543 -3.843 -6.491) 7.563 10.241 ( -5.285 -1.677 -9.089) 10.646 10.282 ( 0.471 -4.220 -8.046) 9.098 10.432 ( -1.051 0.990 -0.013) 1.444 10.520 ( 6.259 0.240 -4.175) 7.527 10.578 ( 2.241 2.147 2.786) 4.170 10.746 ( -6.365 -0.223 -9.514) 11.449 10.825 ( -2.391 -3.613 -8.279) 9.344 10.888 ( -3.594 -6.031 -17.058) 18.446 10.983 ( 2.909 -2.445 -5.496) 6.682 11.102 ( -0.825 1.095 -2.340) 2.712 11.124 ( -5.613 0.110 -1.290) 5.761 11.219 ( 2.525 -1.389 -1.961) 3.486 11.350 ( 2.152 5.772 12.049) 13.532 11.415 ( 0.345 -0.990 1.898) 2.169 11.630 ( -1.761 -6.621 3.168) 7.548 11.773 ( -4.283 -2.664 4.749) 6.927 11.882 ( -2.191 0.378 -2.420) 3.286 11.988 ( 0.125 -6.018 -2.299) 6.444 12.007 ( 4.817 -0.151 2.041) 5.233 12.161 ( 1.427 -4.115 2.352) 4.950 12.244 ( -4.668 3.348 13.892) 15.033 12.375 ( 3.957 -1.776 7.573) 8.727 12.437 ( 0.599 2.678 10.205) 10.568 12.455 ( -9.243 3.020 -0.009) 9.724 12.638 ( -0.391 2.447 1.435) 2.864 12.722 ( 8.032 -1.118 0.069) 8.110 12.835 ( -2.562 5.369 -7.742) 9.763 12.880 ( 2.486 -4.591 -6.844) 8.608 13.065 ( 2.030 5.132 -1.693) 5.772 13.220 ( -0.191 0.566 -4.024) 4.068 13.544 ( -0.472 -5.605 -2.181) 6.033 13.596 ( -5.564 -12.380 5.439) 14.622 13.669 ( -9.337 -13.630 -3.522) 16.892 13.841 ( -8.985 -7.886 2.000) 12.121 13.877 ( -0.550 -9.287 12.008) 15.190 14.110 ( -2.920 -2.700 5.201) 6.547 14.344 ( -3.729 0.661 9.035) 9.796 14.448 ( 0.435 -4.164 0.835) 4.269 14.563 ( 2.706 -4.778 6.589) 8.577 14.647 ( -11.620 -3.244 3.798) 12.648 14.761 ( 4.576 -4.262 -3.953) 7.398 14.846 ( 1.796 0.964 9.156) 9.380 14.864 ( -5.743 6.194 -0.139) 8.448 14.970 ( 5.788 2.547 -8.516) 10.607 15.054 ( 2.679 0.486 -4.024) 4.859 15.095 ( -3.856 3.080 3.047) 5.800 15.192 ( 8.682 3.495 -2.914) 9.803 15.314 ( 2.932 11.098 -3.698) 12.059 15.382 ( 4.957 7.459 -1.806) 9.136 15.420 ( 1.511 6.065 -6.111) 8.742 15.453 ( 4.767 1.199 -4.447) 6.628 15.679 ( 3.736 1.460 -5.817) 7.066 15.708 ( -3.545 3.999 -13.752) 14.754 15.882 ( 1.468 0.189 -10.584) 10.687 15.996 ( 3.562 5.665 -23.689) 24.616 16.313 ( -0.861 -1.469 -25.233) 25.291 16.772 ( 3.257 6.746 -5.318) 9.187 16.795 ( 3.685 4.830 -6.003) 8.540 16.853 ( 2.545 4.947 -7.290) 9.171 16.916 ( 3.041 5.836 -5.993) 8.901 17.464 ( -1.998 -3.635 17.072) 17.569 17.860 ( -3.202 -6.239 -0.422) 7.026 18.297 ( -0.433 -0.225 8.814) 8.828 18.341 ( -0.781 -1.280 6.892) 7.053 18.419 ( 0.300 0.679 12.512) 12.534 18.505 ( 1.323 1.531 7.934) 8.188 18.519 ( 1.618 3.815 8.640) 9.582 18.706 ( -2.202 -3.947 -2.612) 5.220 19.084 ( 2.866 0.678 4.686) 5.535 19.173 ( 0.634 6.742 3.463) 7.606 19.370 ( -0.248 -1.423 -5.670) 5.851 19.499 ( 1.307 1.007 -8.229) 8.393 19.741 ( -0.872 -1.231 2.630) 3.032 19.762 ( -0.181 -0.386 6.901) 6.914 19.921 ( -1.988 -2.629 2.522) 4.150 20.000 ( -0.315 -0.620 -7.144) 7.178 20.055 ( 1.167 0.217 -0.538) 1.303 20.113 ( -1.720 0.107 0.038) 1.724 20.260 ( 5.439 7.606 3.921) 10.139 20.455 ( 1.988 3.570 -2.898) 5.010 20.547 ( 0.626 0.340 12.120) 12.141 20.900 ( -4.815 -6.503 3.281) 8.732 20.980 ( -0.412 0.079 -3.789) 3.812 21.021 ( -2.042 -4.993 0.237) 5.400 21.086 ( -2.129 -0.982 0.046) 2.345 21.139 ( 0.213 -1.942 -1.147) 2.265 21.279 ( -5.432 -7.248 14.274) 16.905 21.376 ( -1.575 -3.352 3.500) 5.096 21.505 ( 2.851 -5.357 2.649) 6.622 21.571 ( -1.434 1.369 3.422) 3.955 21.784 ( 0.611 0.172 -1.951) 2.052 21.859 ( -3.016 3.745 -4.725) 6.742 21.989 ( -0.405 -0.265 -0.404) 0.631 22.111 ( 5.008 1.392 5.953) 7.903 22.151 ( -1.903 -0.935 -3.095) 3.751 22.564 ( 2.331 4.435 -9.220) 10.494 22.679 ( -2.418 -3.625 7.096) 8.327 23.171 ( -5.674 -10.261 -12.205) 16.924 28.298 ( -0.366 -0.629 1.781) 1.924 28.329 ( 0.070 0.187 0.788) 0.813 28.425 ( 0.384 0.788 2.798) 2.932 28.435 ( 0.660 0.243 -3.408) 3.479 28.449 ( 0.217 1.081 -2.343) 2.590 28.685 ( -0.213 -0.371 -6.097) 6.112 29.841 ( 4.880 8.452 3.617) 10.408 30.022 ( 4.945 8.572 -4.550) 10.892 30.932 ( -5.831 -10.099 1.073) 11.710 30.990 ( -4.938 -8.553 -1.873) 10.052 37.121 ( 1.107 2.358 11.582) 11.871 37.126 ( 1.642 2.412 12.780) 13.108 37.405 ( -1.253 -2.154 8.478) 8.837 37.663 ( 0.079 -0.267 -12.879) 12.882 37.708 ( 0.080 0.155 -14.062) 14.063 37.840 ( -1.539 -3.959 -10.036) 10.898 38.002 ( -13.029 -20.302 34.160) 41.819 38.837 ( -1.272 -2.160 -7.548) 7.954 38.996 ( 1.703 1.907 1.393) 2.912 39.027 ( 3.162 5.816 1.238) 6.734 39.383 ( -4.132 -6.657 3.838) 8.725 39.582 ( -0.753 -2.775 -4.810) 5.604 39.872 ( 1.872 3.838 4.543) 6.235 40.097 ( 2.073 3.881 -5.654) 7.164 40.586 ( 8.025 14.080 9.392) 18.731 41.244 ( 7.324 12.824 -21.987) 26.487 42.031 ( 0.701 -1.384 9.644) 9.768 42.098 ( -0.579 1.873 8.484) 8.708 42.522 ( -2.499 -5.458 -12.253) 13.644 42.644 ( 0.931 2.284 -12.999) 13.231 ======================= Grid point 119 (24/36) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.330 ( 14.301 33.002 26.512) 44.683 3.744 ( 19.426 22.358 32.620) 44.061 4.328 ( 0.074 7.466 -2.231) 7.793 4.578 ( -5.893 -2.515 8.028) 10.272 4.743 ( 10.619 -1.282 -4.336) 11.542 4.977 ( 7.610 20.093 -8.016) 22.933 5.156 ( 1.854 -9.367 3.053) 10.025 5.264 ( 10.882 15.158 26.714) 32.586 5.377 ( 1.745 -3.580 -16.281) 16.761 5.823 ( 3.503 -10.757 1.254) 11.382 6.080 ( 1.658 3.162 1.140) 3.748 6.187 ( -0.411 2.767 7.386) 7.898 6.425 ( -3.341 -9.260 0.643) 9.865 6.603 ( -4.058 8.940 4.282) 10.711 6.807 ( -7.453 -1.141 18.448) 19.929 6.878 ( -1.282 -5.728 -8.747) 10.533 7.080 ( -1.237 2.868 -11.338) 11.761 7.139 ( 1.829 -0.080 2.831) 3.372 7.256 ( -1.167 -2.624 4.903) 5.682 7.481 ( 2.665 -2.716 -2.047) 4.320 7.886 ( 0.925 -1.099 6.517) 6.673 7.950 ( -4.841 2.402 6.538) 8.482 8.156 ( -1.023 3.111 15.147) 15.496 8.266 ( 7.529 3.276 -2.803) 8.676 8.330 ( -5.320 -6.438 -0.298) 8.357 8.390 ( 1.765 -2.480 9.958) 10.413 8.467 ( 2.377 -0.348 4.561) 5.155 8.502 ( -1.181 5.246 4.681) 7.130 8.641 ( 2.180 0.417 1.082) 2.470 8.698 ( -0.963 0.636 6.444) 6.546 8.804 ( 0.203 -2.308 0.023) 2.317 8.965 ( 4.081 2.624 16.152) 16.865 8.987 ( 7.177 4.894 -5.817) 10.454 9.079 ( -0.608 3.297 -0.080) 3.354 9.128 ( 1.139 2.957 0.748) 3.256 9.273 ( 1.464 -0.854 -7.412) 7.603 9.328 ( -3.595 -2.502 2.965) 5.289 9.408 ( 2.537 2.367 10.764) 11.309 9.496 ( 0.800 6.462 -1.918) 6.788 9.616 ( 3.137 -1.498 -9.923) 10.514 9.680 ( -0.648 2.269 -0.176) 2.367 9.766 ( 1.057 -2.296 0.464) 2.570 9.862 ( -8.158 -5.922 -8.414) 13.131 9.906 ( 0.800 2.122 -4.486) 5.026 9.963 ( -6.342 -4.266 -2.495) 8.040 10.071 ( -9.655 0.383 -11.206) 14.797 10.173 ( -1.064 3.871 -2.414) 4.685 10.268 ( 4.327 -5.975 -6.079) 9.559 10.458 ( 2.273 -0.018 -3.698) 4.341 10.542 ( -8.812 -2.388 -1.651) 9.278 10.608 ( -1.904 0.596 6.076) 6.396 10.656 ( -0.172 -6.454 -11.737) 13.396 10.747 ( 4.270 -3.090 -1.733) 5.548 10.806 ( 2.287 -2.057 -13.229) 13.581 10.969 ( -3.117 -4.107 -11.612) 12.705 11.030 ( 2.038 -1.362 -4.456) 5.086 11.125 ( -1.798 -0.842 1.307) 2.377 11.215 ( -2.153 -3.883 -8.923) 9.966 11.301 ( -3.279 -0.202 5.889) 6.743 11.379 ( 0.702 -6.737 5.599) 8.788 11.654 ( 3.542 -0.507 -3.280) 4.854 11.755 ( -2.163 4.886 0.789) 5.402 11.912 ( 6.705 1.759 -0.371) 6.942 11.965 ( -0.313 3.136 0.531) 3.196 12.089 ( 0.053 2.665 -1.955) 3.305 12.124 ( -4.599 4.321 6.423) 9.004 12.236 ( -0.050 2.011 6.285) 6.599 12.364 ( -2.173 2.919 12.122) 12.657 12.460 ( 4.273 0.823 6.185) 7.562 12.487 ( -3.476 6.129 3.358) 7.805 12.578 ( -2.186 -1.036 -0.228) 2.430 12.745 ( -1.271 -6.270 -3.551) 7.317 12.843 ( -1.336 -3.631 -4.820) 6.181 12.869 ( 0.123 2.024 -7.638) 7.903 13.081 ( -3.548 -4.350 2.844) 6.293 13.142 ( -2.079 -2.866 -2.234) 4.187 13.324 ( -1.957 -16.922 3.539) 17.399 13.458 ( 2.074 -16.361 -8.331) 18.476 13.639 ( 2.612 4.191 1.992) 5.325 13.776 ( 3.892 6.484 -0.467) 7.577 13.809 ( 1.741 -6.202 13.574) 15.025 13.972 ( -9.519 0.941 4.388) 10.524 14.273 ( -7.144 -3.458 6.937) 10.541 14.359 ( -6.469 -7.104 8.207) 12.636 14.415 ( -3.207 1.757 7.060) 7.951 14.577 ( -1.989 -1.218 -5.271) 5.764 14.716 ( 1.526 -8.144 -1.659) 8.451 14.854 ( -0.715 -0.607 9.857) 9.901 14.908 ( -0.086 5.322 9.743) 11.103 15.042 ( 1.707 -0.372 -1.516) 2.314 15.099 ( -2.110 9.284 -3.465) 10.132 15.131 ( 5.855 1.563 -5.290) 8.045 15.341 ( 3.501 0.189 -11.357) 11.886 15.378 ( -0.624 1.638 -9.625) 9.784 15.484 ( 1.753 0.218 -5.309) 5.595 15.548 ( 4.551 6.262 -2.598) 8.166 15.593 ( 6.284 3.751 -5.780) 9.326 15.695 ( -4.045 6.239 -10.717) 13.044 15.744 ( 2.881 2.070 -4.283) 5.562 15.915 ( 1.445 1.340 -16.050) 16.171 16.086 ( 2.155 2.364 -21.436) 21.673 16.304 ( 0.439 0.450 -21.107) 21.117 16.836 ( 0.349 1.983 -3.553) 4.084 16.910 ( -0.808 6.697 -2.353) 7.144 16.947 ( 6.274 2.573 -7.992) 10.481 17.035 ( 4.127 4.610 -5.925) 8.567 17.431 ( 1.403 -2.765 13.144) 13.505 17.757 ( -2.355 -4.965 -1.872) 5.805 18.289 ( 0.242 -0.866 8.018) 8.068 18.315 ( -0.700 -1.138 6.058) 6.204 18.425 ( 0.529 -0.440 12.451) 12.470 18.505 ( 0.002 -2.606 8.040) 8.452 18.572 ( 0.188 3.642 10.153) 10.788 18.657 ( -2.494 1.721 3.986) 5.007 19.160 ( 3.343 1.077 3.627) 5.049 19.230 ( 0.281 4.872 -1.114) 5.006 19.354 ( -0.236 -0.650 -2.357) 2.456 19.505 ( -0.298 -2.292 -4.083) 4.692 19.719 ( -0.372 -0.801 5.070) 5.147 19.746 ( 0.219 -2.825 3.021) 4.142 19.880 ( 0.449 -2.835 0.826) 2.987 19.997 ( -0.208 0.789 -7.485) 7.529 20.059 ( -3.853 4.638 3.207) 6.829 20.103 ( 0.431 0.858 1.242) 1.569 20.395 ( 2.933 3.175 5.811) 7.243 20.505 ( 2.748 -0.665 1.373) 3.143 20.594 ( 2.640 4.002 10.417) 11.467 20.739 ( -4.565 -9.093 6.154) 11.891 20.861 ( -8.982 -3.827 9.270) 13.463 20.966 ( -0.805 -2.856 -2.155) 3.667 20.984 ( -2.262 -3.215 0.824) 4.016 21.091 ( -1.815 -2.424 -2.952) 4.229 21.288 ( 1.847 2.898 3.497) 4.903 21.349 ( 2.143 -3.210 2.648) 4.681 21.480 ( 2.878 -6.048 5.228) 8.496 21.600 ( 2.258 2.254 2.662) 4.155 21.792 ( -5.766 -1.086 -1.750) 6.123 21.840 ( -1.600 8.777 -3.881) 9.729 21.993 ( 1.375 -0.450 -2.997) 3.328 22.124 ( 0.042 -1.973 -3.718) 4.209 22.220 ( 4.823 4.123 0.983) 6.421 22.530 ( -5.189 -4.116 -4.425) 7.965 22.670 ( 1.297 1.516 -1.880) 2.741 22.990 ( -4.481 -6.859 -11.494) 14.115 28.288 ( -0.574 0.206 1.734) 1.838 28.332 ( 0.486 -0.527 0.935) 1.178 28.439 ( 0.340 0.785 0.450) 0.966 28.450 ( 0.012 0.958 -4.253) 4.360 28.463 ( 0.663 0.597 -0.599) 1.075 28.677 ( -0.157 -0.464 -5.416) 5.438 30.031 ( 6.808 9.034 3.283) 11.779 30.208 ( 6.545 8.356 -4.847) 11.668 30.716 ( -7.361 -9.792 1.673) 12.364 30.809 ( -6.249 -8.244 -2.961) 10.760 37.162 ( 0.770 2.394 10.658) 10.951 37.191 ( 3.168 2.297 12.307) 12.914 37.361 ( -1.573 -1.800 7.086) 7.478 37.630 ( -3.089 -8.776 8.695) 12.734 37.689 ( -1.211 -1.932 4.812) 5.325 37.696 ( -4.273 -1.014 0.839) 4.471 37.818 ( -0.640 -1.010 -11.767) 11.828 38.788 ( -2.139 -0.596 -15.835) 15.990 39.056 ( 2.618 2.031 3.206) 4.611 39.106 ( 0.590 1.742 3.895) 4.308 39.326 ( 0.463 1.745 1.885) 2.610 39.537 ( -1.868 -2.604 -5.476) 6.345 39.943 ( 2.017 3.065 4.402) 5.731 40.166 ( 1.928 2.799 -5.639) 6.584 40.827 ( 6.799 9.040 10.905) 15.712 41.334 ( -0.136 -2.625 -7.413) 7.865 42.063 ( 2.523 1.637 6.374) 7.048 42.083 ( -2.531 0.794 2.738) 3.812 42.430 ( 0.170 -8.761 -12.674) 15.408 42.685 ( -0.799 5.229 -14.173) 15.128 ======================= Grid point 120 (25/36) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.736 ( -6.554 26.414 19.382) 33.412 4.037 ( -5.461 4.407 18.638) 19.915 4.275 ( -12.776 -4.751 17.187) 21.936 4.417 ( 2.518 7.506 35.094) 35.976 4.861 ( -1.144 5.656 -9.887) 11.448 5.056 ( -1.286 -4.932 -4.621) 6.880 5.147 ( -0.221 -2.743 -7.301) 7.802 5.408 ( 6.205 3.957 -3.962) 8.358 5.601 ( 15.167 -16.539 -3.901) 22.777 5.747 ( -0.037 -11.029 -7.245) 13.195 5.974 ( 4.218 -13.278 2.150) 14.097 6.309 ( -5.066 16.168 7.755) 18.634 6.431 ( -2.327 6.573 4.398) 8.244 6.546 ( -3.468 2.646 14.817) 15.445 6.767 ( 4.189 -0.071 5.122) 6.617 6.933 ( -9.683 7.144 4.189) 12.741 6.944 ( -0.297 1.085 -1.624) 1.975 7.195 ( 5.329 -7.170 -1.333) 9.032 7.236 ( -1.962 5.561 -8.155) 10.064 7.469 ( -1.347 -3.965 -0.119) 4.189 7.824 ( 1.244 -3.722 3.451) 5.226 7.883 ( 1.535 -1.852 7.057) 7.456 8.130 ( -5.342 5.189 13.850) 15.725 8.217 ( -2.322 2.681 -6.873) 7.734 8.348 ( 1.452 -1.722 6.606) 6.979 8.413 ( 3.881 -5.095 3.147) 7.136 8.514 ( -2.465 -0.710 7.684) 8.101 8.585 ( 1.898 2.343 2.492) 3.912 8.665 ( 4.445 -0.989 8.636) 9.763 8.757 ( 4.450 -1.390 0.562) 4.696 8.813 ( 4.520 -2.288 8.901) 10.242 9.008 ( -8.030 5.207 2.169) 9.813 9.078 ( 1.439 -1.950 -3.419) 4.191 9.101 ( 0.818 3.941 12.791) 13.410 9.198 ( -7.567 0.391 -0.853) 7.624 9.252 ( 3.530 -2.678 6.127) 7.561 9.323 ( 6.108 1.978 -0.442) 6.436 9.381 ( -5.081 -2.840 0.037) 5.821 9.562 ( 3.191 0.574 -9.124) 9.683 9.585 ( -7.726 4.163 7.687) 11.667 9.623 ( -4.945 -1.932 -6.976) 8.766 9.675 ( 1.033 1.813 -12.808) 12.977 9.839 ( -3.550 -0.247 -1.221) 3.763 9.856 ( 1.206 2.102 -5.344) 5.868 9.944 ( -0.762 5.919 -6.798) 9.046 10.062 ( 4.784 4.823 -2.474) 7.230 10.162 ( -4.589 2.421 0.989) 5.282 10.289 ( -2.447 -7.740 -8.798) 11.971 10.339 ( -2.761 3.352 -1.974) 4.770 10.503 ( 1.283 4.452 2.122) 5.096 10.602 ( 6.049 -5.590 -12.613) 15.064 10.676 ( 7.139 -3.730 2.993) 8.593 10.752 ( 3.647 -9.827 -3.458) 11.038 10.882 ( 4.681 -6.879 1.251) 8.414 10.932 ( 0.575 -0.031 -2.617) 2.680 11.016 ( -5.749 0.774 -14.000) 15.154 11.057 ( 4.184 -4.266 -4.522) 7.493 11.162 ( -2.498 5.647 -7.544) 9.749 11.240 ( 0.996 -8.925 -0.212) 8.983 11.408 ( 2.820 1.766 0.500) 3.364 11.676 ( 0.521 3.965 -9.858) 10.638 11.762 ( -2.526 -0.226 2.948) 3.889 11.894 ( -5.042 -2.705 2.419) 6.212 12.068 ( 4.070 0.681 6.150) 7.406 12.092 ( -4.399 3.790 -5.237) 7.819 12.186 ( 1.434 12.142 2.759) 12.533 12.219 ( -8.071 4.752 1.405) 9.471 12.367 ( -0.058 4.584 15.785) 16.437 12.444 ( -2.509 -3.921 4.646) 6.577 12.475 ( -2.825 3.735 -0.112) 4.685 12.574 ( 0.675 3.770 1.940) 4.294 12.697 ( 0.231 -0.421 3.922) 3.951 12.835 ( 7.079 -6.363 -5.998) 11.250 12.918 ( 7.563 -0.273 -6.713) 10.116 12.963 ( -5.421 -3.745 1.763) 6.820 13.094 ( -2.645 0.886 -0.927) 2.940 13.203 ( 7.681 -17.828 -0.197) 19.413 13.402 ( 7.129 -13.178 -10.596) 18.351 13.683 ( -0.904 0.704 8.592) 8.668 13.782 ( -2.601 -0.079 9.177) 9.539 13.872 ( -3.331 -4.541 2.654) 6.226 13.949 ( 5.384 11.183 8.884) 15.263 14.160 ( -2.152 1.973 3.160) 4.303 14.264 ( 2.529 -2.940 -1.427) 4.133 14.412 ( -1.081 3.325 11.645) 12.158 14.539 ( -0.904 1.354 -5.209) 5.458 14.670 ( 3.110 -8.686 4.096) 10.094 14.848 ( 1.931 -1.064 13.487) 13.666 14.944 ( -2.702 6.475 -2.102) 7.324 15.011 ( -4.682 0.782 9.777) 10.869 15.165 ( -1.269 4.698 -11.317) 12.319 15.249 ( 4.170 1.508 -2.837) 5.264 15.314 ( 0.242 -0.701 -12.322) 12.345 15.401 ( -1.262 -0.026 -7.442) 7.549 15.485 ( -0.194 -2.640 -10.136) 10.476 15.597 ( -4.717 1.069 -7.639) 9.041 15.634 ( 0.842 -0.465 -4.542) 4.643 15.700 ( -1.079 4.292 -9.149) 10.163 15.797 ( -1.002 0.471 -2.049) 2.329 15.964 ( 0.017 4.792 -19.124) 19.715 16.104 ( -0.517 -1.284 -18.798) 18.848 16.316 ( -0.253 0.452 -18.121) 18.128 16.833 ( -1.936 2.592 -1.547) 3.586 16.948 ( -2.097 3.907 -2.759) 5.223 17.037 ( 2.092 0.479 -7.069) 7.388 17.088 ( -2.041 0.928 -7.183) 7.525 17.431 ( 2.941 -5.373 11.033) 12.619 17.704 ( 0.982 -2.771 -1.687) 3.389 18.292 ( 1.029 -0.791 7.320) 7.434 18.301 ( 0.291 -0.970 6.811) 6.886 18.440 ( 1.898 -0.159 10.183) 10.359 18.471 ( -0.703 -2.787 9.920) 10.328 18.596 ( -0.723 2.363 11.082) 11.354 18.649 ( -2.361 4.471 5.739) 7.648 19.169 ( -2.760 1.023 1.046) 3.124 19.288 ( 1.879 1.889 -4.085) 4.877 19.369 ( 1.225 0.439 1.173) 1.752 19.452 ( -1.243 -3.060 -0.695) 3.375 19.708 ( 0.703 -1.478 7.174) 7.358 19.741 ( 2.007 -2.404 0.496) 3.171 19.872 ( 1.343 -2.478 0.033) 2.819 19.996 ( -1.304 1.502 -7.990) 8.234 20.050 ( -2.427 5.052 4.427) 7.142 20.122 ( -0.781 3.010 1.348) 3.389 20.430 ( -0.590 0.652 6.975) 7.031 20.523 ( 0.413 -1.697 7.078) 7.290 20.581 ( -2.036 -2.866 10.354) 10.934 20.691 ( 1.569 -1.164 4.408) 4.822 20.810 ( 5.924 0.430 11.607) 13.038 20.912 ( -0.822 -1.019 -3.173) 3.433 20.947 ( -0.100 -1.391 0.671) 1.547 21.058 ( 0.317 -1.683 -3.747) 4.120 21.290 ( -2.921 0.698 1.636) 3.420 21.376 ( 3.524 -1.870 1.068) 4.130 21.489 ( 1.947 -4.802 2.341) 5.686 21.644 ( -3.771 -0.916 5.836) 7.008 21.707 ( 2.249 1.611 -2.362) 3.637 21.894 ( -1.896 9.377 1.206) 9.642 22.013 ( 1.493 -1.557 -6.667) 7.007 22.085 ( -1.454 -2.333 -2.164) 3.499 22.316 ( -2.329 -0.049 -3.352) 4.082 22.439 ( 2.304 1.580 -6.086) 6.696 22.688 ( 0.307 -0.601 -2.975) 3.051 22.915 ( 0.572 -2.151 -10.090) 10.333 28.284 ( -0.397 0.708 1.709) 1.892 28.334 ( 0.578 -0.955 1.031) 1.520 28.447 ( -0.610 1.085 -3.609) 3.818 28.451 ( -0.525 0.435 0.876) 1.110 28.476 ( 0.211 0.003 -2.339) 2.348 28.673 ( 0.211 -0.360 -5.056) 5.073 30.166 ( -2.620 4.540 2.814) 5.949 30.329 ( -1.842 3.213 -4.820) 6.079 30.579 ( 2.407 -4.165 1.969) 5.198 30.686 ( 2.283 -3.969 -3.183) 5.576 37.183 ( -0.774 1.568 9.949) 10.101 37.246 ( 0.033 -0.263 11.723) 11.726 37.329 ( 0.369 -0.437 5.795) 5.823 37.517 ( 1.210 -4.062 27.091) 27.420 37.655 ( -0.215 0.331 -0.353) 0.529 37.711 ( 0.669 1.498 -7.585) 7.760 37.802 ( 0.782 -1.947 -13.783) 13.942 38.771 ( -0.618 1.715 -18.909) 18.996 39.087 ( -2.087 -0.719 5.761) 6.170 39.110 ( 1.221 1.516 4.900) 5.272 39.368 ( -0.969 2.003 -1.416) 2.637 39.487 ( 0.032 -1.245 -5.120) 5.270 39.978 ( -0.640 1.275 4.313) 4.542 40.200 ( -0.378 0.940 -5.652) 5.742 40.946 ( -2.207 4.211 10.734) 11.740 41.294 ( 3.022 -5.184 -0.640) 6.034 42.041 ( -3.081 1.409 4.137) 5.347 42.126 ( 1.291 2.825 2.658) 4.088 42.376 ( 4.681 -9.786 -13.780) 17.538 42.706 ( -2.900 5.323 -14.488) 15.705 ======================= Grid point 122 (26/36) ======================= q-point: (-0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.403 ( -39.188 1.563 26.140) 47.132 3.711 ( -28.473 -5.143 31.606) 42.850 4.256 ( 2.594 5.243 7.619) 9.606 4.543 ( -1.251 6.205 5.693) 8.514 4.731 ( -13.834 -7.509 -5.808) 16.778 5.021 ( -4.703 4.253 -10.079) 11.907 5.113 ( 1.137 -6.331 -7.289) 9.721 5.367 ( -7.196 -11.066 0.005) 13.200 5.441 ( -16.877 -3.077 13.638) 21.915 5.691 ( 10.369 -1.567 11.624) 15.655 6.118 ( 2.993 -1.211 -2.824) 4.290 6.215 ( 0.087 -2.910 6.811) 7.407 6.381 ( -0.098 4.242 0.265) 4.252 6.713 ( -6.647 -2.888 3.707) 8.140 6.783 ( 13.948 11.103 9.009) 19.975 6.877 ( 2.486 2.523 2.564) 4.373 7.025 ( 1.909 -6.071 -4.436) 7.758 7.117 ( -4.868 4.804 2.453) 7.266 7.315 ( 1.576 -0.465 -4.850) 5.121 7.434 ( 3.520 -2.341 -6.083) 7.408 7.858 ( -1.478 0.677 9.533) 9.671 7.970 ( 3.507 3.706 10.186) 11.392 8.073 ( -6.410 2.833 14.554) 16.154 8.269 ( 1.585 0.674 -4.118) 4.464 8.343 ( 0.901 0.134 9.882) 9.924 8.410 ( 1.493 -3.805 -0.826) 4.170 8.458 ( 1.672 -1.518 5.755) 6.183 8.572 ( -2.221 -1.281 1.965) 3.231 8.666 ( -5.217 -3.372 0.580) 6.239 8.774 ( 1.993 -2.456 -0.409) 3.190 8.813 ( -1.222 -5.146 1.738) 5.567 8.923 ( -4.454 1.999 16.760) 17.456 8.939 ( -8.395 2.274 -5.143) 10.104 9.048 ( -1.362 -1.419 9.358) 9.562 9.208 ( -0.061 0.842 -0.999) 1.308 9.259 ( -5.280 -4.154 -10.171) 12.189 9.322 ( 5.903 4.011 21.015) 22.193 9.420 ( 1.574 -4.569 7.751) 9.134 9.510 ( -8.174 5.087 -1.190) 9.701 9.532 ( -0.636 3.781 -11.615) 12.231 9.616 ( -2.707 0.312 -11.718) 12.030 9.749 ( 4.478 0.541 -2.898) 5.362 9.892 ( 3.950 2.557 -7.021) 8.452 9.939 ( 9.224 -1.337 -7.164) 11.755 9.993 ( -0.721 5.715 -2.495) 6.277 10.067 ( -1.602 3.152 -7.499) 8.291 10.187 ( 6.244 -0.348 -4.759) 7.858 10.234 ( 0.321 -1.664 -6.834) 7.041 10.389 ( 1.752 3.739 -4.632) 6.206 10.549 ( -2.676 3.964 7.580) 8.963 10.650 ( -0.039 -7.798 -1.235) 7.896 10.709 ( 5.850 0.000 -20.489) 21.307 10.766 ( 4.544 -6.235 0.273) 7.720 10.849 ( 0.770 -5.459 -7.324) 9.167 10.924 ( -0.302 6.613 -1.701) 6.835 11.047 ( 7.280 -1.431 -10.577) 12.919 11.130 ( 3.165 -5.676 -2.240) 6.874 11.161 ( 4.393 1.955 -3.412) 5.896 11.285 ( 4.849 4.804 2.263) 7.191 11.418 ( -1.331 -3.240 9.753) 10.363 11.634 ( -3.217 -2.037 -1.274) 4.015 11.750 ( 0.533 3.613 0.770) 3.732 11.903 ( 1.444 -1.987 -0.209) 2.465 11.995 ( -5.977 -2.017 -4.506) 7.752 12.029 ( -6.088 4.147 -2.144) 7.671 12.118 ( -5.743 5.532 3.703) 8.792 12.268 ( 0.450 3.706 7.277) 8.179 12.359 ( -2.180 -2.336 9.787) 10.295 12.479 ( -0.794 -0.900 9.498) 9.574 12.501 ( 5.518 3.231 -3.569) 7.322 12.630 ( -2.019 3.288 4.252) 5.741 12.718 ( -0.894 4.045 1.790) 4.513 12.815 ( 1.725 -8.244 -4.571) 9.583 12.907 ( 0.961 -1.937 -7.447) 7.755 13.065 ( 5.458 1.198 2.385) 6.075 13.122 ( 4.848 5.181 -2.746) 7.608 13.310 ( 18.858 -6.218 -0.550) 19.864 13.429 ( 9.732 -8.984 -7.355) 15.150 13.655 ( -8.091 2.091 -0.380) 8.365 13.718 ( 1.968 1.051 15.557) 15.717 13.794 ( 1.058 -3.678 2.109) 4.370 14.071 ( 0.317 2.785 3.738) 4.672 14.279 ( 10.666 6.837 10.763) 16.624 14.341 ( 4.669 -1.183 1.144) 4.951 14.431 ( 1.554 1.864 7.915) 8.279 14.614 ( 4.226 6.281 -6.116) 9.732 14.664 ( 5.058 -7.228 4.755) 10.022 14.873 ( -3.312 -0.132 9.736) 10.285 14.908 ( 0.987 -0.154 9.084) 9.139 14.989 ( -2.102 4.543 -1.305) 5.174 15.114 ( -3.961 -2.309 -10.795) 11.728 15.238 ( -6.141 -5.578 -3.035) 8.834 15.276 ( -5.911 2.068 -8.629) 10.662 15.403 ( 1.065 2.903 -9.163) 9.671 15.454 ( 0.326 -3.350 -11.236) 11.729 15.515 ( -7.736 3.560 -1.278) 8.611 15.566 ( -7.377 -2.850 -1.100) 7.984 15.710 ( -3.105 2.135 -8.530) 9.325 15.765 ( -0.867 0.644 -6.523) 6.612 15.937 ( -4.409 -2.376 -15.665) 16.446 16.069 ( -2.749 0.297 -22.690) 22.858 16.305 ( -0.572 -0.178 -21.023) 21.032 16.832 ( -1.277 1.390 -3.069) 3.603 16.896 ( -6.026 0.681 -5.407) 8.125 16.990 ( -7.681 -1.499 -6.068) 9.903 17.021 ( -3.701 -1.801 -5.398) 6.788 17.427 ( 1.643 -2.371 13.121) 13.434 17.748 ( 5.511 0.065 -1.653) 5.754 18.295 ( 0.646 -1.056 7.626) 7.726 18.315 ( 1.410 0.179 6.957) 7.101 18.437 ( -0.608 -1.705 11.942) 12.079 18.483 ( 2.613 0.490 7.584) 8.036 18.587 ( -2.647 0.546 10.246) 10.597 18.658 ( -0.527 3.067 4.336) 5.337 19.119 ( -3.137 0.078 2.423) 3.965 19.305 ( -5.843 -2.417 2.684) 6.869 19.333 ( 1.806 1.329 -5.130) 5.599 19.478 ( 2.995 0.438 -4.074) 5.075 19.718 ( 1.153 -0.137 6.154) 6.263 19.753 ( 1.938 -1.936 1.983) 3.382 19.882 ( 2.549 -1.792 0.707) 3.195 19.994 ( -0.303 0.817 -7.799) 7.847 20.055 ( -2.885 4.809 3.817) 6.783 20.127 ( -0.599 0.008 0.868) 1.054 20.383 ( -4.819 -0.854 4.650) 6.751 20.487 ( -0.175 -1.342 6.502) 6.642 20.579 ( -2.567 0.477 6.268) 6.790 20.752 ( 9.576 -0.255 5.897) 11.249 20.922 ( 4.957 -1.589 7.099) 8.803 20.948 ( 1.845 5.232 4.770) 7.317 20.993 ( 7.241 -0.216 -2.285) 7.596 21.073 ( 3.423 -1.020 -2.859) 4.575 21.241 ( -2.970 1.190 2.968) 4.364 21.400 ( -0.467 -4.608 1.511) 4.871 21.434 ( 1.443 -1.961 4.103) 4.771 21.590 ( -0.698 -0.851 4.500) 4.632 21.773 ( -0.256 4.620 -3.130) 5.586 21.941 ( -3.268 4.480 0.200) 5.548 21.994 ( 0.977 -5.322 -7.633) 9.356 22.069 ( 0.647 1.904 -1.041) 2.264 22.212 ( -4.872 -1.427 0.876) 5.152 22.551 ( 5.060 1.213 -6.186) 8.083 22.672 ( -1.670 -0.500 -1.514) 2.309 22.980 ( 8.365 0.991 -10.889) 13.767 28.288 ( 0.107 0.591 1.773) 1.872 28.333 ( 0.233 -0.722 0.872) 1.156 28.440 ( -0.833 0.107 -0.645) 1.059 28.443 ( -0.932 0.551 -1.662) 1.983 28.468 ( -0.784 -0.314 -2.102) 2.266 28.677 ( 0.477 -0.098 -5.388) 5.410 30.031 ( -11.228 -1.380 3.284) 11.779 30.208 ( -10.512 -1.498 -4.853) 11.675 30.716 ( 12.160 1.479 1.673) 12.364 30.809 ( 10.268 1.293 -2.957) 10.763 37.165 ( -2.466 0.590 10.540) 10.840 37.189 ( -3.575 -1.673 12.539) 13.146 37.362 ( 2.291 0.410 7.139) 7.509 37.603 ( 8.834 0.562 11.255) 14.319 37.671 ( 1.081 1.089 -3.974) 4.260 37.741 ( 3.624 -0.453 4.452) 5.758 37.819 ( 2.296 0.301 -9.354) 9.636 38.794 ( 1.541 1.242 -15.927) 16.050 39.037 ( -2.922 -0.051 4.260) 5.166 39.117 ( -2.110 -0.457 2.793) 3.530 39.327 ( -1.718 0.438 1.946) 2.633 39.527 ( 3.057 0.830 -5.272) 6.150 39.945 ( -3.537 -0.324 4.427) 5.676 40.169 ( -3.343 -0.432 -5.700) 6.622 40.830 ( -11.274 -1.524 10.844) 15.717 41.336 ( 2.426 -1.288 -7.390) 7.884 42.018 ( -1.207 1.553 5.008) 5.380 42.136 ( -1.264 -0.574 4.546) 4.754 42.416 ( 7.593 -3.765 -13.238) 15.719 42.689 ( -3.885 2.939 -14.069) 14.888 ======================= Grid point 127 (27/36) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.983 ( 8.319 27.309 22.031) 36.061 4.152 ( 2.713 16.485 22.626) 28.126 4.295 ( 22.187 -3.482 16.821) 28.059 4.526 ( -8.436 -1.199 15.380) 17.583 4.870 ( -3.261 -1.338 4.226) 5.503 4.936 ( -2.917 -6.178 32.567) 33.276 5.256 ( 11.883 -3.559 -19.857) 23.413 5.298 ( -11.464 -0.121 -15.784) 19.508 5.387 ( 0.217 11.177 -6.245) 12.805 5.664 ( 1.546 -2.315 -10.909) 11.259 5.832 ( -10.334 -19.720 -11.487) 25.052 6.445 ( 9.582 17.529 16.097) 25.656 6.490 ( 2.791 6.108 5.852) 8.908 6.652 ( -1.106 -3.295 6.623) 7.479 6.726 ( -6.861 -5.191 0.452) 8.616 6.894 ( -4.640 -7.812 -3.269) 9.656 7.007 ( 12.604 10.602 5.791) 17.458 7.190 ( -4.062 -0.171 7.678) 8.688 7.335 ( 3.108 6.585 -3.981) 8.299 7.443 ( 2.206 0.314 -4.986) 5.461 7.753 ( -4.592 -12.063 5.285) 13.947 7.833 ( -5.832 -7.364 2.452) 9.709 8.209 ( 1.972 -1.646 3.925) 4.691 8.246 ( -0.076 3.594 8.997) 9.689 8.308 ( -1.223 -1.073 2.969) 3.386 8.385 ( 0.504 0.297 4.468) 4.506 8.536 ( 7.289 4.670 5.782) 10.410 8.587 ( -1.458 4.297 4.760) 6.576 8.655 ( -3.017 1.687 5.987) 6.914 8.703 ( -0.911 -2.243 2.217) 3.283 8.751 ( -3.602 -4.247 7.399) 9.260 9.058 ( 4.276 7.230 16.420) 18.444 9.090 ( 1.998 5.912 -0.258) 6.246 9.143 ( 6.619 2.749 -3.164) 7.835 9.219 ( -1.014 -1.073 6.754) 6.913 9.228 ( 0.024 -4.699 4.816) 6.728 9.256 ( -4.981 1.953 -3.609) 6.454 9.443 ( 3.524 -0.403 -0.922) 3.665 9.519 ( -1.820 -2.667 -11.702) 12.140 9.575 ( -2.019 -2.422 -8.272) 8.852 9.697 ( 1.500 0.141 -5.701) 5.897 9.726 ( 1.555 -0.087 3.845) 4.149 9.832 ( -0.218 -1.365 -2.507) 2.862 9.859 ( -1.557 3.237 -2.637) 4.456 10.074 ( -0.972 1.726 -10.512) 10.697 10.113 ( 4.920 3.059 -3.044) 6.545 10.167 ( 2.272 3.266 -7.785) 8.743 10.243 ( 1.977 2.085 -1.846) 3.415 10.441 ( 5.786 -3.351 -3.227) 7.425 10.457 ( -13.138 -5.385 -6.884) 15.780 10.532 ( -2.875 -4.155 4.593) 6.828 10.576 ( -8.548 -4.915 4.226) 10.728 10.683 ( 9.052 -4.255 3.204) 10.503 10.742 ( -7.080 0.458 -1.768) 7.312 10.942 ( -1.147 -2.921 -9.894) 10.380 11.019 ( -1.461 2.498 -3.759) 4.744 11.049 ( 1.052 -1.648 -10.067) 10.255 11.110 ( -0.332 -6.305 -2.959) 6.972 11.283 ( 2.111 1.217 -10.921) 11.190 11.372 ( -3.396 -0.261 -3.951) 5.216 11.704 ( 1.136 5.767 3.306) 6.744 11.815 ( 1.618 2.379 1.692) 3.339 11.905 ( 7.845 -2.322 1.235) 8.274 12.011 ( -7.896 -1.749 2.753) 8.543 12.181 ( 5.363 7.083 -5.084) 10.236 12.278 ( 1.922 10.028 3.974) 10.957 12.309 ( 5.430 4.304 0.088) 6.929 12.403 ( -4.263 0.466 6.923) 8.144 12.437 ( 2.546 -6.320 2.864) 7.391 12.538 ( 0.126 -1.190 2.617) 2.878 12.590 ( -2.121 2.877 0.482) 3.607 12.647 ( -0.783 -2.719 2.751) 3.947 12.796 ( -1.453 -1.286 -0.257) 1.957 12.868 ( -5.201 -4.500 -11.406) 13.319 12.956 ( -1.286 -3.223 5.895) 6.840 13.004 ( -2.343 -9.286 5.207) 10.901 13.139 ( -0.142 -0.835 -4.417) 4.497 13.211 ( -2.952 -6.134 -8.562) 10.938 13.719 ( 1.757 0.674 9.070) 9.263 13.762 ( -1.646 2.759 7.341) 8.014 13.838 ( 4.593 -0.106 11.557) 12.436 14.044 ( -3.135 4.910 3.184) 6.639 14.169 ( 0.010 -4.148 3.696) 5.555 14.238 ( -3.670 -5.848 0.493) 6.922 14.459 ( 1.014 1.849 5.447) 5.841 14.528 ( -3.008 -3.252 0.046) 4.430 14.591 ( -0.302 -3.307 2.034) 3.895 14.825 ( -1.471 -1.745 13.346) 13.540 15.013 ( 3.428 5.384 5.276) 8.281 15.059 ( 0.827 0.737 -2.867) 3.074 15.185 ( 3.930 3.871 -8.300) 9.967 15.276 ( 0.447 3.029 -6.824) 7.479 15.300 ( -4.874 -0.022 -6.880) 8.431 15.384 ( 0.962 -3.315 -18.875) 19.188 15.469 ( 2.524 2.635 -4.429) 5.738 15.576 ( -1.757 -3.654 -6.294) 7.487 15.669 ( 3.267 4.843 -5.802) 8.234 15.745 ( -0.585 -1.545 -8.574) 8.732 15.811 ( 2.075 3.831 -0.562) 4.393 16.007 ( 1.375 5.516 -16.752) 17.690 16.088 ( 0.121 -1.807 -19.989) 20.071 16.321 ( 0.484 0.852 -18.013) 18.039 16.886 ( 1.952 2.804 -2.430) 4.193 16.957 ( -0.295 -0.706 -4.282) 4.350 17.065 ( 1.123 7.504 -4.170) 8.658 17.104 ( 3.511 1.613 -7.246) 8.212 17.342 ( -3.260 -5.613 11.872) 13.530 17.677 ( -1.039 -2.285 -3.498) 4.305 18.281 ( -0.198 0.055 7.383) 7.386 18.292 ( -0.488 -1.000 6.797) 6.887 18.430 ( -0.362 0.832 10.851) 10.889 18.454 ( -0.184 -2.073 9.344) 9.573 18.618 ( 0.368 0.943 11.650) 11.694 18.698 ( 0.738 1.549 5.076) 5.358 19.203 ( 3.598 3.111 -0.608) 4.795 19.284 ( -2.710 -0.730 -4.612) 5.399 19.364 ( 0.549 2.740 2.396) 3.681 19.434 ( -0.470 -4.070 1.697) 4.435 19.682 ( -1.026 -1.814 6.787) 7.100 19.720 ( -0.419 -0.357 0.354) 0.655 19.845 ( -0.489 -0.823 -0.942) 1.343 20.015 ( 0.704 0.888 -8.032) 8.112 20.123 ( 0.798 1.676 4.438) 4.810 20.142 ( 0.368 1.669 4.380) 4.701 20.445 ( 1.529 2.164 7.505) 7.959 20.485 ( 0.311 -0.262 6.084) 6.098 20.571 ( -1.883 -5.921 7.563) 9.788 20.676 ( 1.309 3.628 8.007) 8.888 20.792 ( -4.800 -4.769 9.605) 11.749 20.889 ( -1.741 -2.555 -8.051) 8.625 20.968 ( 0.493 -0.199 2.607) 2.661 21.008 ( -0.999 -3.058 0.053) 3.217 21.302 ( 1.242 1.562 3.340) 3.891 21.366 ( -1.528 -2.971 2.557) 4.207 21.474 ( 3.256 8.153 -0.916) 8.826 21.616 ( 3.027 -0.823 3.214) 4.491 21.707 ( -5.739 -5.924 2.733) 8.689 21.978 ( -0.054 3.667 -1.817) 4.093 22.021 ( 1.243 2.640 -8.142) 8.649 22.054 ( -0.035 -3.922 -1.160) 4.090 22.319 ( 4.458 5.807 -3.831) 8.263 22.455 ( -4.098 -4.351 -5.934) 8.422 22.673 ( -0.418 -1.004 -2.585) 2.805 22.898 ( -0.855 -1.980 -9.995) 10.225 28.297 ( 0.351 0.620 1.678) 1.823 28.318 ( -0.440 -0.751 1.310) 1.572 28.455 ( 0.364 0.733 1.849) 2.022 28.466 ( 0.897 0.293 -4.396) 4.496 28.470 ( -0.479 0.300 -3.110) 3.161 28.669 ( -0.185 -0.317 -4.870) 4.884 30.222 ( 5.687 9.851 2.484) 11.643 30.361 ( 2.760 4.791 -3.851) 6.738 30.534 ( -3.620 -6.266 1.556) 7.402 30.639 ( -4.978 -8.632 -3.352) 10.513 37.211 ( 0.877 1.959 10.279) 10.501 37.227 ( 1.099 1.475 11.177) 11.327 37.327 ( -0.987 -1.613 6.022) 6.311 37.480 ( -2.162 -4.425 21.246) 21.810 37.668 ( -0.159 -0.550 9.169) 9.187 37.717 ( 0.255 1.906 -12.297) 12.446 37.777 ( -1.327 -2.800 -12.441) 12.821 38.792 ( 0.102 0.473 -19.301) 19.307 39.088 ( 1.669 1.571 5.127) 5.616 39.119 ( -0.863 -0.487 5.353) 5.444 39.390 ( 2.151 3.970 -2.030) 4.951 39.477 ( -1.588 -3.375 -4.542) 5.878 39.992 ( 0.876 1.588 3.863) 4.268 40.210 ( 0.680 1.299 -5.648) 5.835 41.004 ( 4.930 8.785 9.807) 14.059 41.218 ( -4.560 -7.963 3.548) 9.838 42.095 ( 5.040 2.684 -3.405) 6.649 42.135 ( -2.842 3.035 6.252) 7.508 42.258 ( -3.485 -8.116 -12.051) 14.941 42.759 ( 1.157 2.078 -14.729) 14.920 ======================= Grid point 165 (28/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( -0.000 0.000 -44.900) 44.900 2.958 ( -0.000 0.000 -44.900) 44.900 2.958 ( 0.000 0.000 44.900) 44.900 2.958 ( -0.000 0.000 44.900) 44.900 5.137 ( 0.000 0.000 -41.125) 41.125 5.137 ( -0.000 0.000 41.125) 41.125 5.237 ( 0.000 0.000 -12.348) 12.348 5.237 ( -0.000 0.000 -12.348) 12.348 5.237 ( 0.000 0.000 12.348) 12.348 5.237 ( -0.000 0.000 12.348) 12.348 6.190 ( 0.000 0.000 -17.711) 17.711 6.190 ( -0.000 0.000 17.711) 17.711 6.637 ( 0.000 -0.000 -36.735) 36.735 6.637 ( -0.000 0.000 36.735) 36.735 7.152 ( 0.000 0.000 -6.666) 6.666 7.152 ( 0.000 -0.000 -6.666) 6.666 7.152 ( 0.000 -0.000 6.666) 6.666 7.152 ( -0.000 0.000 6.666) 6.666 7.471 ( 0.000 0.000 -1.775) 1.775 7.471 ( 0.000 0.000 1.775) 1.775 7.963 ( 0.000 0.000 -12.379) 12.379 7.963 ( 0.000 0.000 -12.379) 12.379 7.963 ( 0.000 0.000 12.379) 12.379 7.963 ( -0.000 0.000 12.379) 12.379 8.564 ( 0.000 -0.000 -16.690) 16.690 8.564 ( 0.000 0.000 16.690) 16.690 8.604 ( -0.000 0.000 -15.606) 15.606 8.604 ( 0.000 0.000 -15.606) 15.606 8.604 ( 0.000 -0.000 15.606) 15.606 8.604 ( 0.000 0.000 15.606) 15.606 8.828 ( -0.000 0.000 -10.168) 10.168 8.828 ( -0.000 0.000 10.168) 10.168 9.137 ( 0.000 0.000 -3.382) 3.382 9.137 ( 0.000 0.000 3.382) 3.382 9.204 ( 0.000 0.000 -6.747) 6.747 9.204 ( 0.000 0.000 -6.747) 6.747 9.204 ( 0.000 0.000 6.747) 6.747 9.204 ( 0.000 -0.000 6.747) 6.747 9.367 ( 0.000 -0.000 -9.636) 9.636 9.367 ( -0.000 0.000 -9.636) 9.636 9.367 ( 0.000 0.000 9.636) 9.636 9.367 ( -0.000 0.000 9.636) 9.636 10.232 ( 0.000 0.000 -0.359) 0.359 10.232 ( 0.000 0.000 -0.359) 0.359 10.232 ( 0.000 0.000 0.359) 0.359 10.232 ( 0.000 0.000 0.359) 0.359 10.285 ( -0.000 0.000 -2.404) 2.404 10.285 ( -0.000 0.000 2.404) 2.404 10.354 ( -0.000 0.000 -29.391) 29.391 10.354 ( 0.000 0.000 29.391) 29.391 10.644 ( 0.000 0.000 -11.447) 11.447 10.644 ( 0.000 0.000 -11.447) 11.447 10.644 ( 0.000 0.000 11.447) 11.447 10.644 ( 0.000 0.000 11.447) 11.447 11.124 ( -0.000 0.000 -0.872) 0.872 11.124 ( 0.000 0.000 -0.872) 0.872 11.124 ( 0.000 0.000 0.872) 0.872 11.124 ( 0.000 0.000 0.872) 0.872 11.171 ( 0.000 0.000 -4.151) 4.151 11.171 ( 0.000 -0.000 4.151) 4.151 12.095 ( -0.000 0.000 -19.900) 19.900 12.095 ( 0.000 0.000 19.900) 19.900 12.104 ( 0.000 0.000 -0.305) 0.305 12.104 ( -0.000 0.000 -0.305) 0.305 12.104 ( 0.000 0.000 0.305) 0.305 12.104 ( -0.000 0.000 0.305) 0.305 12.470 ( -0.000 0.000 -1.461) 1.461 12.470 ( -0.000 -0.000 -1.461) 1.461 12.470 ( 0.000 0.000 1.461) 1.461 12.470 ( 0.000 0.000 1.461) 1.461 12.696 ( -0.000 0.000 -11.538) 11.538 12.696 ( 0.000 0.000 11.538) 11.538 12.775 ( -0.000 0.000 -12.770) 12.770 12.775 ( 0.000 -0.000 -12.770) 12.770 12.775 ( 0.000 0.000 12.770) 12.770 12.775 ( 0.000 0.000 12.770) 12.770 14.052 ( 0.000 0.000 -2.895) 2.895 14.052 ( -0.000 0.000 2.895) 2.895 14.069 ( 0.000 0.000 -4.775) 4.775 14.069 ( 0.000 0.000 -4.775) 4.775 14.069 ( 0.000 0.000 4.775) 4.775 14.069 ( -0.000 0.000 4.775) 4.775 14.566 ( -0.000 0.000 -3.820) 3.820 14.566 ( 0.000 0.000 -3.820) 3.820 14.566 ( -0.000 -0.000 3.820) 3.820 14.566 ( 0.000 -0.000 3.820) 3.820 14.611 ( 0.000 0.000 -3.507) 3.507 14.611 ( -0.000 0.000 3.507) 3.507 15.023 ( 0.000 0.000 -11.559) 11.559 15.023 ( -0.000 0.000 -11.559) 11.559 15.023 ( -0.000 0.000 11.559) 11.559 15.023 ( -0.000 -0.000 11.559) 11.559 15.177 ( 0.000 0.000 -1.421) 1.421 15.177 ( 0.000 0.000 1.421) 1.421 15.311 ( -0.000 0.000 -0.924) 0.924 15.311 ( 0.000 0.000 0.924) 0.924 15.382 ( 0.000 0.000 -8.693) 8.693 15.382 ( 0.000 -0.000 -8.693) 8.693 15.382 ( 0.000 0.000 8.693) 8.693 15.382 ( -0.000 0.000 8.693) 8.693 15.964 ( -0.000 0.000 -11.708) 11.708 15.964 ( 0.000 0.000 11.708) 11.708 16.634 ( 0.000 0.000 -6.191) 6.191 16.634 ( -0.000 0.000 -6.191) 6.191 16.634 ( 0.000 0.000 6.191) 6.191 16.634 ( 0.000 0.000 6.191) 6.191 17.964 ( -0.000 0.000 -13.877) 13.877 17.964 ( 0.000 -0.000 13.877) 13.877 18.431 ( -0.000 0.000 -2.633) 2.633 18.431 ( 0.000 0.000 -2.633) 2.633 18.431 ( -0.000 -0.000 2.633) 2.633 18.431 ( -0.000 0.000 2.633) 2.633 18.587 ( 0.000 -0.000 -7.322) 7.322 18.587 ( 0.000 0.000 7.322) 7.322 19.231 ( 0.000 0.000 -9.543) 9.543 19.231 ( -0.000 0.000 -9.543) 9.543 19.231 ( -0.000 0.000 9.543) 9.543 19.231 ( 0.000 -0.000 9.543) 9.543 19.856 ( -0.000 -0.000 -8.204) 8.204 19.856 ( -0.000 0.000 8.204) 8.204 20.059 ( 0.000 0.000 -4.788) 4.788 20.059 ( 0.000 0.000 -4.788) 4.788 20.059 ( 0.000 -0.000 4.788) 4.788 20.059 ( 0.000 0.000 4.788) 4.788 20.068 ( -0.000 -0.000 -9.960) 9.960 20.068 ( 0.000 0.000 9.960) 9.960 20.810 ( 0.000 -0.000 -10.246) 10.246 20.810 ( -0.000 -0.000 10.246) 10.246 21.098 ( 0.000 0.000 -0.321) 0.321 21.098 ( 0.000 0.000 -0.321) 0.321 21.098 ( -0.000 0.000 0.321) 0.321 21.098 ( 0.000 0.000 0.321) 0.321 21.528 ( 0.000 -0.000 -3.091) 3.091 21.528 ( 0.000 0.000 -3.091) 3.091 21.528 ( 0.000 0.000 3.091) 3.091 21.528 ( -0.000 0.000 3.091) 3.091 22.012 ( 0.000 0.000 -9.843) 9.843 22.012 ( 0.000 0.000 9.843) 9.843 22.108 ( 0.000 0.000 -7.222) 7.222 22.108 ( 0.000 0.000 -7.222) 7.222 22.108 ( 0.000 -0.000 7.222) 7.222 22.108 ( -0.000 -0.000 7.222) 7.222 23.128 ( 0.000 0.000 -16.015) 16.015 23.128 ( -0.000 0.000 16.015) 16.015 28.364 ( 0.000 -0.000 -2.923) 2.923 28.364 ( 0.000 0.000 -2.923) 2.923 28.364 ( 0.000 -0.000 2.923) 2.923 28.364 ( 0.000 0.000 2.923) 2.923 28.542 ( 0.000 0.000 -7.551) 7.551 28.542 ( -0.000 0.000 7.551) 7.551 29.748 ( 0.000 0.000 -4.442) 4.442 29.748 ( 0.000 0.000 4.442) 4.442 31.176 ( 0.000 0.000 -1.030) 1.030 31.176 ( 0.000 -0.000 1.030) 1.030 37.357 ( 0.000 -0.000 -14.930) 14.930 37.357 ( 0.000 0.000 -14.930) 14.930 37.357 ( 0.000 0.000 14.930) 14.930 37.357 ( 0.000 0.000 14.930) 14.930 37.686 ( 0.000 0.000 -12.591) 12.591 37.686 ( -0.000 0.000 12.591) 12.591 38.929 ( -0.000 -0.000 -1.628) 1.628 38.929 ( 0.000 0.000 -1.628) 1.628 38.929 ( -0.000 -0.000 1.628) 1.628 38.929 ( 0.000 0.000 1.628) 1.628 39.890 ( 0.000 0.000 -5.542) 5.542 39.890 ( -0.000 0.000 -5.542) 5.542 39.890 ( -0.000 0.000 5.542) 5.542 39.890 ( -0.000 0.000 5.542) 5.542 40.067 ( 0.000 0.000 -0.119) 0.119 40.067 ( -0.000 0.000 0.119) 0.119 42.351 ( -0.000 0.000 -14.176) 14.176 42.351 ( -0.000 -0.000 -14.176) 14.176 42.351 ( 0.000 0.000 14.176) 14.176 42.351 ( 0.000 0.000 14.176) 14.176 ======================= Grid point 167 (29/36) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.138 ( 15.288 8.428 -41.722) 45.227 3.138 ( 15.288 8.428 41.722) 45.227 3.295 ( 27.104 16.037 -38.954) 50.093 3.295 ( 27.104 16.037 38.954) 50.093 5.056 ( -6.619 -2.883 -7.991) 10.769 5.056 ( -6.619 -2.883 7.991) 10.769 5.208 ( -1.773 -2.446 -7.779) 8.345 5.208 ( -1.773 -2.446 7.779) 8.345 5.367 ( 11.431 7.073 -19.179) 23.421 5.367 ( 11.431 7.073 19.179) 23.421 6.215 ( 0.542 0.307 -20.532) 20.541 6.215 ( 0.542 0.307 20.532) 20.541 6.681 ( 3.135 1.787 -20.907) 21.217 6.681 ( 3.135 1.787 20.907) 21.217 7.084 ( -4.906 -2.367 -5.405) 7.674 7.084 ( -4.906 -2.367 5.405) 7.674 7.111 ( -3.065 -2.367 -4.288) 5.778 7.111 ( -3.065 -2.367 4.288) 5.778 7.413 ( -5.039 -2.672 -2.586) 6.262 7.413 ( -5.039 -2.672 2.586) 6.262 7.973 ( 0.880 0.629 -13.684) 13.727 7.973 ( 0.880 0.629 13.684) 13.727 8.050 ( 7.663 4.255 -13.406) 16.017 8.050 ( 7.663 4.255 13.406) 16.017 8.510 ( -3.283 -1.898 -5.610) 6.771 8.510 ( -3.283 -1.898 5.610) 6.771 8.608 ( 0.581 0.707 -8.225) 8.276 8.608 ( 0.581 0.707 8.225) 8.276 8.645 ( 2.077 0.850 -1.178) 2.534 8.645 ( 2.077 0.850 1.178) 2.534 8.842 ( -0.676 -0.135 -6.348) 6.386 8.842 ( -0.676 -0.135 6.348) 6.386 8.954 ( -6.868 -4.457 -2.047) 8.439 8.954 ( -6.868 -4.457 2.047) 8.439 9.236 ( 1.325 0.788 -7.809) 7.959 9.236 ( 1.325 0.788 7.809) 7.959 9.315 ( 3.451 1.935 -4.113) 5.707 9.315 ( 3.451 1.935 4.113) 5.707 9.409 ( 4.654 2.894 -11.137) 12.412 9.409 ( 4.654 2.894 11.137) 12.412 9.493 ( 9.381 5.446 -13.679) 17.458 9.493 ( 9.381 5.446 13.679) 17.458 10.096 ( -7.296 -4.966 -7.462) 11.557 10.096 ( -7.296 -4.966 7.462) 11.557 10.185 ( -7.159 -1.311 -3.542) 8.094 10.185 ( -7.159 -1.311 3.542) 8.094 10.230 ( -1.768 -2.930 -3.108) 4.623 10.230 ( -1.768 -2.930 3.108) 4.623 10.387 ( -0.750 -0.696 -17.344) 17.374 10.387 ( -0.750 -0.696 17.344) 17.374 10.601 ( -2.035 -2.393 -9.462) 9.970 10.601 ( -2.035 -2.393 9.462) 9.970 10.680 ( 2.399 3.334 -7.734) 8.757 10.680 ( 2.399 3.334 7.734) 8.757 11.042 ( -2.893 -2.727 -2.362) 4.625 11.042 ( -2.893 -2.727 2.362) 4.625 11.156 ( 1.815 1.339 -1.469) 2.692 11.156 ( 1.815 1.339 1.469) 2.692 11.349 ( 10.243 5.932 -1.926) 11.993 11.349 ( 10.243 5.932 1.926) 11.993 11.952 ( -9.032 -6.856 -10.876) 15.712 11.952 ( -9.032 -6.856 10.876) 15.712 12.001 ( -8.734 -2.837 -4.152) 10.078 12.001 ( -8.734 -2.837 4.152) 10.078 12.076 ( -2.855 -1.913 -6.698) 7.528 12.076 ( -2.855 -1.913 6.698) 7.528 12.453 ( 0.468 1.038 -5.088) 5.214 12.453 ( 0.468 1.038 5.088) 5.214 12.531 ( 3.004 0.696 -6.601) 7.285 12.531 ( 3.004 0.696 6.601) 7.285 12.643 ( -1.771 -1.279 -8.513) 8.788 12.643 ( -1.771 -1.279 8.513) 8.788 12.779 ( 0.052 0.256 -10.325) 10.328 12.779 ( 0.052 0.256 10.325) 10.328 12.955 ( 10.886 6.377 -8.603) 15.270 12.955 ( 10.886 6.377 8.603) 15.270 13.764 ( -14.159 -7.025 -4.625) 16.469 13.764 ( -14.159 -7.025 4.625) 16.469 13.977 ( -7.016 -7.449 -1.822) 10.393 13.977 ( -7.016 -7.449 1.822) 10.393 14.156 ( -4.872 0.831 -1.303) 5.112 14.156 ( -4.872 0.831 1.303) 5.112 14.513 ( 0.194 -4.719 -2.628) 5.405 14.513 ( 0.194 -4.719 2.628) 5.405 14.602 ( 0.927 4.729 -5.031) 6.967 14.602 ( 0.927 4.729 5.031) 6.967 14.700 ( 6.502 2.133 -1.892) 7.099 14.700 ( 6.502 2.133 1.892) 7.099 14.956 ( -5.637 -0.196 -8.749) 10.410 14.956 ( -5.637 -0.196 8.749) 10.410 15.093 ( 3.513 -0.376 -8.411) 9.123 15.093 ( 3.513 -0.376 8.411) 9.123 15.195 ( 2.689 1.379 -1.646) 3.441 15.195 ( 2.689 1.379 1.646) 3.441 15.273 ( 1.365 0.585 -2.689) 3.072 15.273 ( 1.365 0.585 2.689) 3.072 15.415 ( 2.296 2.146 -6.696) 7.397 15.415 ( 2.296 2.146 6.696) 7.397 15.517 ( 7.759 4.298 -2.868) 9.322 15.517 ( 7.759 4.298 2.868) 9.322 15.926 ( -2.809 -1.641 -12.084) 12.514 15.926 ( -2.809 -1.641 12.084) 12.514 16.681 ( 3.972 2.324 -4.455) 6.405 16.681 ( 3.972 2.324 4.455) 6.405 16.705 ( 5.682 3.241 -4.687) 8.047 16.705 ( 5.682 3.241 4.687) 8.047 17.867 ( -6.670 -3.833 -11.757) 14.051 17.867 ( -6.670 -3.833 11.757) 14.051 18.418 ( -1.041 -0.721 -1.744) 2.155 18.418 ( -1.041 -0.721 1.744) 2.155 18.520 ( 5.593 3.502 -0.419) 6.613 18.520 ( 5.593 3.502 0.419) 6.613 18.587 ( 0.150 -0.090 -5.848) 5.851 18.587 ( 0.150 -0.090 5.848) 5.851 19.226 ( -0.422 -0.268 -7.779) 7.795 19.226 ( -0.422 -0.268 7.779) 7.795 19.266 ( 2.973 1.763 -8.753) 9.411 19.266 ( 2.973 1.763 8.753) 9.411 19.850 ( -0.642 -0.430 -7.419) 7.459 19.850 ( -0.642 -0.430 7.419) 7.459 19.955 ( -3.315 -1.754 -7.034) 7.971 19.955 ( -3.315 -1.754 7.034) 7.971 20.064 ( 0.435 0.056 -4.744) 4.765 20.064 ( 0.435 0.056 4.744) 4.765 20.232 ( 8.171 4.809 -6.651) 11.581 20.232 ( 8.171 4.809 6.651) 11.581 20.803 ( -0.425 -0.196 -10.698) 10.709 20.803 ( -0.425 -0.196 10.698) 10.709 21.058 ( -2.984 -1.969 -1.116) 3.745 21.058 ( -2.984 -1.969 1.116) 3.745 21.104 ( -0.551 -0.203 -0.738) 0.943 21.104 ( -0.551 -0.203 0.738) 0.943 21.490 ( -2.568 -0.756 -2.242) 3.492 21.490 ( -2.568 -0.756 2.242) 3.492 21.549 ( 1.865 0.422 -4.084) 4.510 21.549 ( 1.865 0.422 4.084) 4.510 21.865 ( -7.964 -4.661 -1.703) 9.383 21.865 ( -7.964 -4.661 1.703) 9.383 22.084 ( -1.980 -1.056 -6.100) 6.499 22.084 ( -1.980 -1.056 6.100) 6.499 22.244 ( 6.920 3.976 -11.566) 14.052 22.244 ( 6.920 3.976 11.566) 14.052 23.037 ( -7.449 -4.301 -15.347) 17.593 23.037 ( -7.449 -4.301 15.347) 17.593 28.360 ( -0.327 -0.265 -3.119) 3.147 28.360 ( -0.327 -0.265 3.119) 3.147 28.365 ( 0.111 0.143 -2.662) 2.668 28.365 ( 0.111 0.143 2.662) 2.668 28.546 ( 0.324 0.185 -7.188) 7.198 28.546 ( 0.324 0.185 7.188) 7.198 29.812 ( 5.537 3.196 -4.536) 7.839 29.812 ( 5.537 3.196 4.536) 7.839 31.094 ( -6.901 -3.985 -1.027) 8.035 31.094 ( -6.901 -3.985 1.027) 8.035 37.365 ( 0.638 0.346 -13.919) 13.938 37.365 ( 0.638 0.346 13.919) 13.938 37.378 ( 1.806 1.062 -14.382) 14.534 37.378 ( 1.806 1.062 14.382) 14.534 37.658 ( -2.319 -1.326 -11.909) 12.205 37.658 ( -2.319 -1.326 11.909) 12.205 38.777 ( -12.351 -7.242 -9.230) 17.035 38.777 ( -12.351 -7.242 9.230) 17.035 38.964 ( 2.993 1.822 -0.882) 3.613 38.964 ( 2.993 1.822 0.882) 3.613 39.589 ( -10.226 -5.845 -2.399) 12.021 39.589 ( -10.226 -5.845 2.399) 12.021 39.924 ( 2.864 1.602 -5.604) 6.494 39.924 ( 2.864 1.602 5.604) 6.494 40.523 ( 22.534 13.007 -12.422) 28.832 40.523 ( 22.534 13.007 12.422) 28.832 42.322 ( -2.473 -1.340 -13.544) 13.833 42.322 ( -2.473 -1.340 13.544) 13.833 42.349 ( -0.153 -0.172 -13.724) 13.726 42.349 ( -0.153 -0.172 13.724) 13.726 ======================= Grid point 169 (30/36) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.546 ( 20.130 9.556 -33.496) 40.231 3.546 ( 20.130 9.556 33.496) 40.231 3.984 ( 30.046 19.114 -30.332) 46.777 3.984 ( 30.046 19.114 30.332) 46.777 4.924 ( -6.776 1.185 -11.271) 13.205 4.924 ( -6.776 1.185 11.271) 13.205 5.141 ( -1.574 -5.232 -10.127) 11.507 5.141 ( -1.574 -5.232 10.127) 11.507 5.731 ( 20.389 11.157 -19.449) 30.306 5.731 ( 20.389 11.157 19.449) 30.306 6.146 ( -6.618 -4.487 -18.921) 20.541 6.146 ( -6.618 -4.487 18.921) 20.541 6.723 ( -0.460 0.167 -9.718) 9.730 6.723 ( -0.460 0.167 9.718) 9.730 6.887 ( -10.244 -8.146 -7.218) 14.946 6.887 ( -10.244 -8.146 7.218) 14.946 7.114 ( 0.974 3.642 -4.946) 6.219 7.114 ( 0.974 3.642 4.946) 6.219 7.325 ( -1.211 -0.957 -11.981) 12.080 7.325 ( -1.211 -0.957 11.981) 12.080 7.999 ( 0.632 0.792 -11.569) 11.614 7.999 ( 0.632 0.792 11.569) 11.614 8.234 ( 4.405 3.019 -17.714) 18.502 8.234 ( 4.405 3.019 17.714) 18.502 8.424 ( -3.110 -2.371 -5.474) 6.728 8.424 ( -3.110 -2.371 5.474) 6.728 8.584 ( -3.013 -0.765 -4.055) 5.109 8.584 ( -3.013 -0.765 4.055) 5.109 8.682 ( 4.296 0.836 -8.925) 9.940 8.682 ( 4.296 0.836 8.925) 9.940 8.798 ( -1.289 -0.150 -2.954) 3.226 8.798 ( -1.289 -0.150 2.954) 3.226 8.939 ( 3.808 1.203 -4.528) 6.037 8.939 ( 3.808 1.203 4.528) 6.037 9.237 ( 0.208 -1.803 -5.396) 5.693 9.237 ( 0.208 -1.803 5.396) 5.693 9.365 ( 1.394 0.333 -4.793) 5.003 9.365 ( 1.394 0.333 4.793) 5.003 9.576 ( 7.497 5.334 -5.636) 10.790 9.576 ( 7.497 5.334 5.636) 10.790 9.658 ( 3.590 3.710 -8.870) 10.263 9.658 ( 3.590 3.710 8.870) 10.263 9.986 ( -2.332 -3.824 -4.481) 6.336 9.986 ( -2.332 -3.824 4.481) 6.336 10.017 ( -7.524 -0.731 -14.579) 16.422 10.017 ( -7.524 -0.731 14.579) 16.422 10.147 ( -6.875 -0.932 -4.539) 8.291 10.147 ( -6.875 -0.932 4.539) 8.291 10.335 ( -1.424 -3.607 -9.975) 10.702 10.335 ( -1.424 -3.607 9.975) 10.702 10.570 ( 1.341 -1.555 -6.240) 6.569 10.570 ( 1.341 -1.555 6.240) 6.569 10.752 ( 0.929 4.944 -6.521) 8.236 10.752 ( 0.929 4.944 6.521) 8.236 10.959 ( -2.323 -5.537 -3.052) 6.736 10.959 ( -2.323 -5.537 3.052) 6.736 11.189 ( 0.794 -0.138 -2.623) 2.744 11.189 ( 0.794 -0.138 2.623) 2.744 11.527 ( 1.006 2.713 -8.779) 9.244 11.527 ( 1.006 2.713 8.779) 9.244 11.690 ( -7.150 -8.662 -10.275) 15.222 11.690 ( -7.150 -8.662 10.275) 15.222 11.920 ( -1.435 3.318 -0.232) 3.623 11.920 ( -1.435 3.318 0.232) 3.623 12.015 ( -1.659 -0.105 -4.504) 4.801 12.015 ( -1.659 -0.105 4.504) 4.801 12.448 ( -4.743 1.745 -6.613) 8.323 12.448 ( -4.743 1.745 6.613) 8.323 12.556 ( 3.274 -3.359 -4.378) 6.416 12.556 ( 3.274 -3.359 4.378) 6.416 12.651 ( 1.893 0.974 -8.750) 9.005 12.651 ( 1.893 0.974 8.750) 9.005 12.775 ( 0.733 -1.639 -7.317) 7.534 12.775 ( 0.733 -1.639 7.317) 7.534 13.138 ( 1.760 2.245 -3.528) 4.537 13.138 ( 1.760 2.245 3.528) 4.537 13.539 ( -6.506 0.710 -6.036) 8.902 13.539 ( -6.506 0.710 6.036) 8.902 13.749 ( -6.904 -9.037 -5.140) 12.480 13.749 ( -6.904 -9.037 5.140) 12.480 14.018 ( -7.399 -1.339 -4.236) 8.630 14.018 ( -7.399 -1.339 4.236) 8.630 14.458 ( -3.545 -6.304 -5.804) 9.273 14.458 ( -3.545 -6.304 5.804) 9.273 14.623 ( -1.235 -1.066 -9.434) 9.574 14.623 ( -1.235 -1.066 9.434) 9.574 14.765 ( 0.732 2.469 -6.399) 6.898 14.765 ( 0.732 2.469 6.399) 6.898 14.996 ( 2.332 8.944 -5.113) 10.563 14.996 ( 2.332 8.944 5.113) 10.563 15.054 ( -0.434 -6.127 -5.375) 8.162 15.054 ( -0.434 -6.127 5.375) 8.162 15.207 ( 1.643 -0.300 -5.726) 5.965 15.207 ( 1.643 -0.300 5.726) 5.965 15.425 ( 3.791 3.813 -0.380) 5.390 15.425 ( 3.791 3.813 0.380) 5.390 15.492 ( 6.595 0.677 -2.900) 7.237 15.492 ( 6.595 0.677 2.900) 7.237 15.664 ( 4.094 4.750 -2.696) 6.826 15.664 ( 4.094 4.750 2.696) 6.826 15.882 ( 0.345 -0.202 -15.795) 15.800 15.882 ( 0.345 -0.202 15.795) 15.800 16.789 ( 4.949 2.963 -0.456) 5.786 16.789 ( 4.949 2.963 0.456) 5.786 16.845 ( 6.082 3.236 -3.481) 7.719 16.845 ( 6.082 3.236 3.481) 7.719 17.735 ( -4.565 -2.423 -9.567) 10.874 17.735 ( -4.565 -2.423 9.567) 10.874 18.391 ( -0.961 -0.932 -0.278) 1.367 18.391 ( -0.961 -0.932 0.278) 1.367 18.579 ( -0.713 1.415 -1.853) 2.438 18.579 ( -0.713 1.415 1.853) 2.438 18.631 ( 3.628 0.379 -2.203) 4.261 18.631 ( 3.628 0.379 2.203) 4.261 19.215 ( -0.419 -0.177 -4.677) 4.699 19.215 ( -0.419 -0.177 4.677) 4.699 19.345 ( 3.476 2.219 -6.799) 7.952 19.345 ( 3.476 2.219 6.799) 7.952 19.827 ( -0.811 -1.140 -6.555) 6.703 19.827 ( -0.811 -1.140 6.555) 6.703 19.910 ( -1.691 0.037 -5.112) 5.384 19.910 ( -1.691 0.037 5.112) 5.384 20.068 ( 0.226 -0.702 -4.021) 4.088 20.068 ( 0.226 -0.702 4.021) 4.088 20.404 ( 6.573 4.215 -4.724) 9.126 20.404 ( 6.573 4.215 4.724) 9.126 20.800 ( -0.313 0.839 -10.963) 10.999 20.800 ( -0.313 0.839 10.963) 10.999 20.995 ( -0.321 -4.362 -3.040) 5.327 20.995 ( -0.321 -4.362 3.040) 5.327 21.033 ( -6.327 -1.166 -0.595) 6.461 21.033 ( -6.327 -1.166 0.595) 6.461 21.466 ( -3.324 2.569 -5.277) 6.745 21.466 ( -3.324 2.569 5.277) 6.745 21.568 ( 1.467 -3.566 -5.782) 6.950 21.568 ( 1.467 -3.566 5.782) 6.950 21.739 ( -1.174 -0.428 -9.309) 9.392 21.739 ( -1.174 -0.428 9.309) 9.392 22.036 ( -2.200 -1.063 -3.830) 4.543 22.036 ( -2.200 -1.063 3.830) 4.543 22.355 ( 2.194 1.355 -11.907) 12.183 22.355 ( 2.194 1.355 11.907) 12.183 22.853 ( -7.536 -4.369 -12.387) 15.143 22.853 ( -7.536 -4.369 12.387) 15.143 28.349 ( -0.440 -0.423 -3.834) 3.882 28.349 ( -0.440 -0.423 3.834) 3.882 28.372 ( 0.410 0.430 -2.706) 2.770 28.372 ( 0.410 0.430 2.706) 2.770 28.555 ( 0.453 0.239 -6.352) 6.373 28.555 ( 0.453 0.239 6.352) 6.373 29.977 ( 8.761 5.056 -4.645) 11.131 29.977 ( 8.761 5.056 4.645) 11.131 30.901 ( -9.688 -5.594 -1.614) 11.303 30.901 ( -9.688 -5.594 1.614) 11.303 37.378 ( 0.337 0.115 -10.978) 10.983 37.378 ( 0.337 0.115 10.978) 10.983 37.431 ( 2.777 1.583 -11.930) 12.350 37.431 ( 2.777 1.583 11.930) 12.350 37.601 ( -2.507 -1.213 -10.232) 10.604 37.601 ( -2.507 -1.213 10.232) 10.604 38.483 ( -11.821 -7.316 -22.801) 26.704 38.483 ( -11.821 -7.316 22.801) 26.704 39.052 ( 4.373 2.863 -1.892) 5.559 39.052 ( 4.373 2.863 1.892) 5.559 39.451 ( -3.840 -1.983 -6.166) 7.530 39.451 ( -3.840 -1.983 6.166) 7.530 40.001 ( 3.704 1.956 -5.690) 7.065 40.001 ( 3.704 1.956 5.690) 7.065 40.933 ( 13.779 7.868 -16.325) 22.765 40.933 ( 13.779 7.868 16.325) 22.765 42.258 ( -3.146 -1.376 -11.655) 12.150 42.258 ( -3.146 -1.376 11.655) 12.150 42.342 ( -0.320 -0.571 -12.593) 12.610 42.342 ( -0.320 -0.571 12.593) 12.610 ======================= Grid point 171 (31/36) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.881 ( 9.531 3.556 -21.540) 23.822 3.881 ( 9.531 3.556 21.540) 23.822 4.521 ( 14.778 8.746 -21.232) 27.307 4.521 ( 14.778 8.746 21.232) 27.307 4.875 ( -4.095 6.041 -17.637) 19.087 4.875 ( -4.095 6.041 17.637) 19.087 5.066 ( -0.234 -5.727 -19.810) 20.622 5.066 ( -0.234 -5.727 19.810) 20.622 5.965 ( -6.766 -1.677 -9.003) 11.386 5.965 ( -6.766 -1.677 9.003) 11.386 6.172 ( 17.333 3.697 -12.609) 21.750 6.172 ( 17.333 3.697 12.609) 21.750 6.568 ( -9.027 -4.220 -4.198) 10.812 6.568 ( -9.027 -4.220 4.198) 10.812 6.809 ( 1.430 0.546 -2.027) 2.540 6.809 ( 1.430 0.546 2.027) 2.540 7.082 ( -5.902 0.771 -5.879) 8.366 7.082 ( -5.902 0.771 5.879) 8.366 7.415 ( 8.488 2.301 -24.773) 26.288 7.415 ( 8.488 2.301 24.773) 26.288 7.915 ( -9.843 -3.596 -9.513) 14.154 7.915 ( -9.843 -3.596 9.513) 14.154 8.174 ( -1.602 -1.093 -18.722) 18.822 8.174 ( -1.602 -1.093 18.722) 18.822 8.414 ( -0.450 -0.388 -6.776) 6.802 8.414 ( -0.450 -0.388 6.776) 6.802 8.659 ( 5.656 2.735 -7.213) 9.566 8.659 ( 5.656 2.735 7.213) 9.566 8.748 ( -1.131 -2.366 -3.828) 4.640 8.748 ( -1.131 -2.366 3.828) 4.640 8.827 ( 6.266 5.799 -4.650) 9.722 8.827 ( 6.266 5.799 4.650) 9.722 8.995 ( 0.482 -1.358 -6.203) 6.368 8.995 ( 0.482 -1.358 6.203) 6.368 9.232 ( 1.095 -1.622 -2.931) 3.524 9.232 ( 1.095 -1.622 2.931) 3.524 9.409 ( 4.610 1.249 -5.296) 7.132 9.409 ( 4.610 1.249 5.296) 7.132 9.604 ( -6.307 -1.577 -3.253) 7.270 9.604 ( -6.307 -1.577 3.253) 7.270 9.722 ( -0.331 1.029 -5.895) 5.994 9.722 ( -0.331 1.029 5.895) 5.994 9.871 ( -2.823 0.264 -3.450) 4.465 9.871 ( -2.823 0.264 3.450) 4.465 10.012 ( 0.622 1.225 -20.876) 20.921 10.012 ( 0.622 1.225 20.876) 20.921 10.054 ( -1.489 1.936 -15.189) 15.385 10.054 ( -1.489 1.936 15.189) 15.385 10.264 ( -3.183 -3.770 -4.970) 7.004 10.264 ( -3.183 -3.770 4.970) 7.004 10.609 ( 3.348 -2.117 -9.434) 10.231 10.609 ( 3.348 -2.117 9.434) 10.231 10.839 ( 4.921 1.613 -8.868) 10.269 10.839 ( 4.921 1.613 8.868) 10.269 10.891 ( -0.379 1.743 -2.721) 3.254 10.891 ( -0.379 1.743 2.721) 3.254 11.115 ( -7.574 -4.714 -3.523) 9.592 11.115 ( -7.574 -4.714 3.523) 9.592 11.428 ( -3.840 -0.137 -8.435) 9.269 11.428 ( -3.840 -0.137 8.435) 9.269 11.636 ( 1.149 -4.149 -8.394) 9.434 11.636 ( 1.149 -4.149 8.394) 9.434 11.948 ( -2.005 6.014 -1.273) 6.466 11.948 ( -2.005 6.014 1.273) 6.466 12.067 ( 5.457 -0.290 -1.353) 5.630 12.067 ( 5.457 -0.290 1.353) 5.630 12.381 ( -4.407 3.071 -3.696) 6.520 12.381 ( -4.407 3.071 3.696) 6.520 12.560 ( 2.696 -5.621 -8.274) 10.360 12.560 ( 2.696 -5.621 8.274) 10.360 12.634 ( -3.764 0.183 -8.815) 9.587 12.634 ( -3.764 0.183 8.815) 9.587 12.843 ( 7.886 -0.779 -0.542) 7.943 12.843 ( 7.886 -0.779 0.542) 7.943 13.057 ( -7.730 -0.325 -2.583) 8.157 13.057 ( -7.730 -0.325 2.584) 8.157 13.443 ( -5.136 -1.358 -1.313) 5.473 13.443 ( -5.136 -1.358 1.313) 5.473 13.732 ( 3.428 3.175 -5.013) 6.853 13.732 ( 3.428 3.175 5.013) 6.853 13.964 ( 2.922 -1.018 -4.416) 5.392 13.964 ( 2.922 -1.018 4.416) 5.392 14.272 ( -8.465 -5.479 -4.225) 10.932 14.272 ( -8.465 -5.479 4.225) 10.932 14.582 ( -1.496 -1.065 -6.967) 7.205 14.582 ( -1.496 -1.065 6.967) 7.205 14.805 ( 0.121 2.663 -8.679) 9.080 14.805 ( 0.121 2.663 8.679) 9.080 15.007 ( 0.816 -1.410 -7.266) 7.447 15.007 ( 0.816 -1.410 7.266) 7.447 15.091 ( 0.709 0.680 -1.198) 1.549 15.091 ( 0.709 0.680 1.198) 1.549 15.273 ( 4.845 2.012 -3.536) 6.327 15.273 ( 4.845 2.012 3.536) 6.327 15.422 ( -3.477 -0.661 -4.946) 6.082 15.422 ( -3.477 -0.661 4.946) 6.082 15.557 ( 0.855 -0.618 -2.711) 2.909 15.557 ( 0.855 -0.618 2.711) 2.909 15.765 ( 2.902 2.508 -9.700) 10.430 15.765 ( 2.902 2.508 9.700) 10.430 15.933 ( 2.586 1.375 -15.897) 16.165 15.933 ( 2.586 1.375 15.897) 16.165 16.872 ( 1.915 1.288 -4.152) 4.751 16.872 ( 1.915 1.288 4.152) 4.751 16.938 ( 2.337 0.945 -3.188) 4.064 16.938 ( 2.337 0.945 3.188) 4.064 17.679 ( -1.012 -0.323 -6.805) 6.887 17.679 ( -1.012 -0.323 6.805) 6.887 18.375 ( -0.234 -0.336 -0.355) 0.542 18.375 ( -0.234 -0.336 0.355) 0.542 18.579 ( -0.378 0.627 -1.587) 1.748 18.579 ( -0.378 0.627 1.587) 1.748 18.665 ( 0.891 -0.406 -0.484) 1.092 18.665 ( 0.891 -0.406 0.484) 1.092 19.210 ( -0.129 0.059 -3.340) 3.343 19.210 ( -0.129 0.059 3.340) 3.343 19.403 ( 1.315 0.929 -3.475) 3.830 19.403 ( 1.315 0.929 3.475) 3.830 19.811 ( -0.028 -0.698 -6.143) 6.182 19.811 ( -0.028 -0.698 6.143) 6.182 19.887 ( -1.030 0.239 -3.969) 4.107 19.887 ( -1.030 0.239 3.969) 4.107 20.059 ( -0.151 -0.613 -2.619) 2.694 20.059 ( -0.151 -0.613 2.619) 2.694 20.514 ( 2.758 1.779 -3.855) 5.063 20.514 ( 2.758 1.779 3.855) 5.063 20.797 ( -1.344 0.906 -2.870) 3.296 20.797 ( -1.344 0.906 2.870) 3.296 20.914 ( -1.758 -3.267 -6.133) 7.168 20.914 ( -1.758 -3.267 6.133) 7.168 21.004 ( 1.038 0.782 -3.234) 3.486 21.004 ( 1.038 0.782 3.234) 3.486 21.370 ( -5.039 -1.786 -13.316) 14.349 21.370 ( -5.039 -1.786 13.316) 14.349 21.578 ( 1.028 0.048 -3.443) 3.593 21.578 ( 1.028 0.048 3.443) 3.593 21.792 ( 3.044 1.419 -13.474) 13.886 21.792 ( 3.044 1.419 13.474) 13.886 22.008 ( -0.231 -0.113 -5.566) 5.572 22.008 ( -0.231 -0.113 5.566) 5.572 22.334 ( -2.721 -1.376 -7.197) 7.816 22.334 ( -2.721 -1.376 7.197) 7.816 22.753 ( -1.570 -0.939 -7.991) 8.198 22.753 ( -1.570 -0.939 7.991) 8.198 28.340 ( -0.198 -0.196 -4.236) 4.245 28.340 ( -0.198 -0.196 4.236) 4.245 28.382 ( 0.275 0.263 -2.955) 2.979 28.382 ( 0.275 0.263 2.955) 2.979 28.563 ( 0.195 0.092 -5.735) 5.739 28.563 ( 0.195 0.092 5.735) 5.739 30.160 ( 6.158 3.552 -4.478) 8.402 30.160 ( 6.158 3.552 4.478) 8.402 30.706 ( -6.368 -3.676 -2.450) 7.750 30.706 ( -6.368 -3.676 2.450) 7.750 37.377 ( -0.167 -0.148 -8.330) 8.333 37.377 ( -0.167 -0.148 8.330) 8.333 37.490 ( 2.288 1.001 -8.489) 8.849 37.490 ( 2.288 1.001 8.489) 8.849 37.559 ( -1.627 -0.403 -7.219) 7.411 37.559 ( -1.627 -0.403 7.219) 7.411 38.292 ( -4.445 -2.950 -28.828) 29.317 38.292 ( -4.445 -2.950 28.828) 29.317 39.141 ( 2.625 1.732 -1.974) 3.713 39.141 ( 2.625 1.732 1.974) 3.713 39.389 ( -1.837 -0.910 -5.539) 5.906 39.389 ( -1.837 -0.910 5.539) 5.906 40.064 ( 1.708 0.872 -5.718) 6.031 40.064 ( 1.708 0.872 5.718) 6.031 41.131 ( 4.320 2.391 -13.319) 14.204 41.131 ( 4.320 2.391 13.319) 14.204 42.208 ( -1.414 -0.446 -9.136) 9.255 42.208 ( -1.414 -0.446 9.136) 9.255 42.331 ( -0.188 -0.409 -11.499) 11.507 42.331 ( -0.188 -0.409 11.499) 11.507 ======================= Grid point 181 (32/36) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.472 ( 12.277 24.648 -36.725) 45.902 3.472 ( 12.277 24.648 36.725) 45.902 3.768 ( 18.688 29.226 -32.298) 47.397 3.768 ( 18.688 29.225 32.298) 47.397 4.929 ( -2.035 -8.955 -12.810) 15.761 4.929 ( -2.035 -8.955 12.810) 15.761 5.178 ( -3.688 -1.233 -10.406) 11.109 5.178 ( -3.688 -1.233 10.406) 11.109 5.619 ( 10.672 18.780 -20.372) 29.691 5.619 ( 10.672 18.780 20.372) 29.691 6.183 ( -2.897 -4.577 -21.187) 21.869 6.183 ( -2.897 -4.577 21.187) 21.869 6.724 ( 1.267 2.028 -1.424) 2.783 6.724 ( 1.267 2.028 1.424) 2.783 6.914 ( -9.199 -13.992 -11.250) 20.173 6.914 ( -9.199 -13.992 11.250) 20.173 7.115 ( 2.068 1.600 -7.913) 8.333 7.115 ( 2.068 1.600 7.913) 8.333 7.361 ( -0.023 -0.947 -6.112) 6.185 7.361 ( -0.023 -0.947 6.112) 6.185 7.999 ( 1.191 1.556 -17.413) 17.523 7.999 ( 1.191 1.556 17.413) 17.523 8.181 ( 4.307 7.682 -15.396) 17.737 8.181 ( 4.307 7.682 15.396) 17.737 8.462 ( -2.122 -3.382 -6.567) 7.685 8.462 ( -2.122 -3.382 6.567) 7.685 8.603 ( -0.169 -5.101 -3.763) 6.342 8.603 ( -0.169 -5.101 3.763) 6.342 8.644 ( -2.511 0.886 -7.997) 8.428 8.644 ( -2.511 0.886 7.997) 8.428 8.778 ( 0.051 -0.393 -2.363) 2.396 8.778 ( 0.051 -0.393 2.363) 2.396 8.959 ( 1.035 3.051 -0.155) 3.225 8.959 ( 1.035 3.051 0.155) 3.225 9.258 ( -0.339 1.950 -5.227) 5.589 9.258 ( -0.339 1.950 5.227) 5.589 9.339 ( 0.119 0.439 -6.793) 6.808 9.339 ( 0.119 0.439 6.793) 6.808 9.520 ( 5.527 7.578 -8.914) 12.940 9.520 ( 5.527 7.578 8.914) 12.940 9.640 ( 4.834 6.987 -11.873) 14.600 9.640 ( 4.834 6.987 11.873) 14.600 9.969 ( -4.539 -6.472 -8.544) 11.640 9.969 ( -4.539 -6.472 8.544) 11.640 10.102 ( -0.613 -5.349 -5.120) 7.429 10.102 ( -0.613 -5.349 5.120) 7.429 10.203 ( 0.310 -3.104 -4.772) 5.701 10.203 ( 0.310 -3.104 4.772) 5.701 10.300 ( -5.865 -4.439 -10.446) 12.776 10.300 ( -5.865 -4.439 10.446) 12.776 10.620 ( -3.062 2.565 -7.460) 8.462 10.620 ( -3.062 2.565 7.460) 8.462 10.708 ( 7.078 -0.705 -6.886) 9.900 10.708 ( 7.078 -0.705 6.886) 9.900 10.965 ( -6.159 -3.502 -5.449) 8.938 10.965 ( -6.159 -3.502 5.449) 8.938 11.185 ( -0.346 0.151 -2.094) 2.127 11.185 ( -0.346 0.151 2.094) 2.127 11.506 ( 5.322 7.496 -4.190) 10.103 11.506 ( 5.322 7.496 4.190) 10.103 11.762 ( -9.540 -10.744 -11.998) 18.719 11.762 ( -9.540 -10.744 11.998) 18.719 11.880 ( -0.035 -4.599 -5.072) 6.846 11.880 ( -0.035 -4.599 5.072) 6.846 12.085 ( 2.145 -0.537 -5.730) 6.142 12.085 ( 2.145 -0.537 5.730) 6.142 12.451 ( -0.837 -2.025 -1.906) 2.904 12.451 ( -0.837 -2.025 1.906) 2.904 12.510 ( -0.162 1.246 -5.867) 6.000 12.510 ( -0.162 1.246 5.867) 6.000 12.714 ( 0.334 3.818 -2.713) 4.696 12.714 ( 0.334 3.818 2.713) 4.696 12.741 ( -0.978 -1.196 -7.328) 7.489 12.741 ( -0.978 -1.196 7.328) 7.489 13.110 ( 4.330 6.170 -5.695) 9.447 13.110 ( 4.330 6.170 5.695) 9.447 13.560 ( -3.948 -12.766 -2.997) 13.694 13.560 ( -3.948 -12.766 2.997) 13.694 13.778 ( -10.199 -9.922 -6.503) 15.644 13.778 ( -10.199 -9.922 6.503) 15.644 14.110 ( 0.721 -5.530 -6.536) 8.592 14.110 ( 0.721 -5.530 6.536) 8.592 14.476 ( -5.878 0.932 -5.664) 8.216 14.476 ( -5.878 0.932 5.664) 8.216 14.597 ( -0.239 -4.393 -5.319) 6.903 14.597 ( -0.239 -4.393 5.319) 6.903 14.824 ( -0.541 9.781 -1.030) 9.850 14.824 ( -0.541 9.781 1.030) 9.850 14.869 ( 5.917 -7.420 -12.209) 15.464 14.869 ( 5.917 -7.420 12.209) 15.464 15.133 ( -2.601 -0.995 -6.339) 6.924 15.133 ( -2.601 -0.995 6.339) 6.924 15.209 ( 1.337 2.882 -4.677) 5.654 15.209 ( 1.337 2.882 4.677) 5.654 15.379 ( 3.665 7.727 -1.416) 8.669 15.379 ( 3.665 7.727 1.416) 8.669 15.455 ( 2.661 5.072 -4.917) 7.548 15.455 ( 2.661 5.072 4.917) 7.548 15.638 ( 4.544 5.472 -5.069) 8.734 15.638 ( 4.544 5.472 5.069) 8.734 15.887 ( -0.987 -1.275 -13.740) 13.835 15.887 ( -0.987 -1.275 13.740) 13.835 16.749 ( 2.646 4.519 -1.281) 5.391 16.749 ( 2.646 4.519 1.281) 5.391 16.819 ( 4.163 7.459 -3.138) 9.100 16.819 ( 4.163 7.459 3.138) 9.100 17.759 ( -3.519 -6.336 -10.328) 12.618 17.759 ( -3.519 -6.336 10.328) 12.618 18.395 ( -1.141 -1.423 -0.935) 2.050 18.395 ( -1.141 -1.423 0.935) 2.050 18.570 ( 1.025 -0.504 -2.795) 3.019 18.570 ( 1.025 -0.504 2.795) 3.019 18.625 ( 1.704 4.992 -3.157) 6.147 18.625 ( 1.704 4.992 3.157) 6.147 19.218 ( -0.258 -0.472 -7.398) 7.418 19.218 ( -0.258 -0.472 7.398) 7.418 19.323 ( 2.306 3.699 -8.524) 9.573 19.323 ( 2.306 3.699 8.524) 9.573 19.833 ( -1.208 -1.228 -6.502) 6.727 19.833 ( -1.208 -1.228 6.502) 6.727 19.908 ( -0.769 -2.587 -4.859) 5.558 19.908 ( -0.769 -2.587 4.859) 5.558 20.086 ( 0.537 2.030 -2.616) 3.354 20.086 ( 0.537 2.030 2.616) 3.354 20.356 ( 4.288 6.784 -5.337) 9.638 20.356 ( 4.288 6.784 5.337) 9.638 20.802 ( 0.656 0.038 -11.436) 11.454 20.802 ( 0.656 0.038 11.436) 11.454 20.975 ( -4.101 -4.895 -3.219) 7.151 20.975 ( -4.101 -4.895 3.219) 7.151 21.103 ( -0.902 -1.621 -1.669) 2.495 21.103 ( -0.902 -1.621 1.669) 2.495 21.432 ( -0.002 -3.940 -2.357) 4.591 21.432 ( -0.002 -3.940 2.357) 4.591 21.609 ( 0.703 5.131 -5.116) 7.280 21.609 ( 0.703 5.131 5.116) 7.280 21.736 ( -3.857 -7.231 -3.038) 8.741 21.736 ( -3.857 -7.231 3.038) 8.741 22.056 ( -0.793 -1.706 -4.945) 5.291 22.056 ( -0.793 -1.706 4.945) 5.291 22.335 ( 2.360 4.022 -12.607) 13.442 22.335 ( 2.360 4.022 12.607) 13.442 22.900 ( -4.964 -8.582 -13.414) 16.680 22.900 ( -4.964 -8.582 13.414) 16.680 28.354 ( -0.352 -0.250 -3.179) 3.208 28.354 ( -0.352 -0.250 3.179) 3.208 28.368 ( 0.358 0.230 -2.202) 2.242 28.368 ( 0.358 0.230 2.202) 2.242 28.552 ( 0.237 0.438 -6.562) 6.581 28.552 ( 0.237 0.438 6.562) 6.581 29.927 ( 4.833 8.374 -4.622) 10.716 29.927 ( 4.833 8.374 4.622) 10.716 30.957 ( -5.518 -9.557 -1.387) 11.122 30.957 ( -5.518 -9.557 1.387) 11.122 37.383 ( 0.642 1.291 -12.709) 12.791 37.383 ( 0.642 1.291 12.709) 12.791 37.407 ( 1.041 1.710 -13.047) 13.199 37.407 ( 1.041 1.710 13.047) 13.199 37.614 ( -1.491 -2.818 -10.709) 11.174 37.614 ( -1.491 -2.818 10.709) 11.174 38.561 ( -7.751 -12.742 -20.103) 25.031 38.561 ( -7.751 -12.742 20.103) 25.031 39.025 ( 2.715 4.201 -1.136) 5.129 39.025 ( 2.715 4.201 1.136) 5.129 39.478 ( -2.402 -4.505 -5.216) 7.298 39.478 ( -2.402 -4.505 5.216) 7.298 39.979 ( 2.028 3.786 -5.740) 7.169 39.979 ( 2.028 3.786 5.740) 7.169 40.843 ( 9.446 16.458 -16.228) 24.969 40.843 ( 9.446 16.458 16.228) 24.969 42.256 ( -2.671 -5.016 -11.862) 13.153 42.256 ( -2.671 -5.016 11.862) 13.153 42.363 ( 0.561 1.303 -13.462) 13.537 42.363 ( 0.561 1.303 13.462) 13.537 ======================= Grid point 183 (33/36) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.903 ( 6.785 26.506 -27.622) 38.879 3.903 ( 6.785 26.506 27.622) 38.879 4.350 ( 19.771 16.605 -24.624) 35.678 4.350 ( 19.771 16.605 24.624) 35.678 4.893 ( 7.956 -4.742 -13.113) 16.054 4.893 ( 7.956 -4.742 13.113) 16.054 5.071 ( -8.425 -0.512 -11.252) 14.066 5.071 ( -8.425 -0.512 11.252) 14.066 5.860 ( 0.799 -10.314 -6.171) 12.046 5.860 ( 0.799 -10.314 6.171) 12.046 6.148 ( 3.089 13.973 -14.848) 20.622 6.148 ( 3.089 13.973 14.848) 20.622 6.589 ( -6.846 -15.279 -14.364) 22.060 6.589 ( -6.846 -15.279 14.364) 22.060 6.792 ( 2.686 4.122 -9.826) 10.989 6.792 ( 2.686 4.122 9.826) 10.989 7.169 ( 0.882 -0.910 -10.880) 10.954 7.169 ( 0.882 -0.910 10.880) 10.954 7.384 ( -0.402 7.054 -20.741) 21.911 7.384 ( -0.402 7.054 20.741) 21.911 8.011 ( -2.759 -1.772 -9.834) 10.366 8.011 ( -2.759 -1.772 9.834) 10.366 8.192 ( -4.828 -7.060 -6.459) 10.718 8.192 ( -4.828 -7.060 6.459) 10.718 8.395 ( 0.357 -1.332 -8.206) 8.321 8.395 ( 0.357 -1.332 8.206) 8.321 8.594 ( 4.658 3.786 -4.377) 7.429 8.594 ( 4.658 3.786 4.377) 7.429 8.688 ( 3.564 0.551 -2.603) 4.448 8.688 ( 3.564 0.551 2.603) 4.448 8.810 ( 1.818 2.205 -4.331) 5.189 8.810 ( 1.818 2.205 4.331) 5.189 9.011 ( -0.598 5.191 -1.866) 5.548 9.011 ( -0.598 5.191 1.866) 5.548 9.261 ( -1.535 3.116 -5.792) 6.754 9.261 ( -1.535 3.116 5.792) 6.754 9.345 ( 2.148 -0.208 -10.764) 10.978 9.345 ( 2.148 -0.208 10.764) 10.978 9.636 ( -0.305 -1.064 -4.558) 4.691 9.636 ( -0.305 -1.064 4.558) 4.691 9.743 ( 1.908 2.878 -8.574) 9.243 9.743 ( 1.908 2.878 8.574) 9.243 9.871 ( -0.188 -5.023 -5.743) 7.632 9.871 ( -0.188 -5.023 5.743) 7.632 10.044 ( -2.607 1.213 -7.217) 7.769 10.044 ( -2.607 1.213 7.217) 7.769 10.167 ( -4.665 -1.191 -6.247) 7.887 10.167 ( -4.665 -1.191 6.247) 7.887 10.253 ( 3.587 1.192 -10.593) 11.247 10.253 ( 3.587 1.192 10.593) 11.247 10.559 ( -3.843 0.212 -7.857) 8.749 10.559 ( -3.843 0.212 7.857) 8.749 10.802 ( 0.136 -2.765 -7.504) 7.998 10.802 ( 0.136 -2.765 7.504) 7.998 10.847 ( 2.516 -1.501 -10.381) 10.786 10.847 ( 2.516 -1.501 10.381) 10.786 11.133 ( -1.710 -6.353 -0.460) 6.596 11.133 ( -1.710 -6.353 0.460) 6.596 11.468 ( -7.354 -11.524 -5.805) 14.852 11.468 ( -7.354 -11.524 5.805) 14.852 11.641 ( -1.315 7.472 -7.882) 10.940 11.641 ( -1.315 7.472 7.882) 10.940 11.961 ( 8.366 2.130 -2.310) 8.936 11.961 ( 8.366 2.130 2.310) 8.936 12.096 ( -2.994 5.725 -3.272) 7.242 12.096 ( -2.994 5.725 3.272) 7.242 12.434 ( -1.224 -5.763 -6.560) 8.817 12.434 ( -1.224 -5.763 6.560) 8.817 12.516 ( 0.707 3.098 -2.145) 3.834 12.516 ( 0.707 3.098 2.145) 3.834 12.700 ( -2.110 1.041 -3.789) 4.460 12.700 ( -2.110 1.041 3.789) 4.460 12.731 ( -0.293 -0.008 -4.038) 4.048 12.731 ( -0.293 -0.008 4.038) 4.048 13.140 ( -2.340 -2.154 -0.365) 3.201 13.140 ( -2.340 -2.154 0.365) 3.201 13.357 ( -1.521 -18.240 -0.549) 18.311 13.357 ( -1.521 -18.240 0.549) 18.311 13.717 ( 4.440 5.747 -4.442) 8.512 13.717 ( 4.440 5.747 4.442) 8.512 14.011 ( -6.390 0.109 -2.678) 6.929 14.011 ( -6.390 0.109 2.678) 6.929 14.373 ( -7.360 -2.618 -6.809) 10.362 14.373 ( -7.360 -2.618 6.809) 10.362 14.549 ( 1.646 -4.221 -4.061) 6.084 14.549 ( 1.646 -4.221 4.061) 6.084 14.798 ( -0.859 -4.280 -13.800) 14.474 14.798 ( -0.859 -4.280 13.800) 14.474 14.978 ( 3.524 2.834 -3.642) 5.806 14.978 ( 3.524 2.834 3.642) 5.806 15.089 ( -0.661 -0.355 -8.717) 8.749 15.089 ( -0.661 -0.355 8.717) 8.749 15.258 ( 1.005 3.749 -7.038) 8.038 15.258 ( 1.005 3.749 7.038) 8.038 15.457 ( 0.340 1.571 -4.031) 4.339 15.457 ( 0.340 1.571 4.031) 4.339 15.570 ( 1.070 6.054 -2.366) 6.587 15.570 ( 1.070 6.054 2.366) 6.587 15.739 ( 3.372 1.932 -6.603) 7.662 15.739 ( 3.372 1.932 6.603) 7.662 15.911 ( 2.493 3.508 -15.575) 16.158 15.911 ( 2.493 3.508 15.575) 16.158 16.840 ( 3.360 2.887 -2.571) 5.122 16.840 ( 3.360 2.887 2.571) 5.122 16.942 ( 2.011 5.702 -3.452) 6.963 16.942 ( 2.011 5.702 3.452) 6.963 17.660 ( -1.138 -5.285 -8.232) 9.848 17.660 ( -1.138 -5.285 8.232) 9.848 18.367 ( -0.373 -1.298 -0.333) 1.391 18.367 ( -0.373 -1.298 0.333) 1.391 18.569 ( 0.350 -1.504 -1.851) 2.411 18.569 ( 0.350 -1.504 1.851) 2.411 18.688 ( 0.117 4.249 -1.331) 4.455 18.688 ( 0.117 4.249 1.331) 4.455 19.212 ( -0.086 -0.223 -2.016) 2.030 19.212 ( -0.086 -0.223 2.016) 2.030 19.393 ( 1.915 2.373 -5.928) 6.666 19.393 ( 1.915 2.373 5.928) 6.666 19.795 ( -0.696 -2.260 -4.322) 4.926 19.795 ( -0.696 -2.260 4.322) 4.926 19.883 ( -0.014 -1.748 -3.895) 4.269 19.883 ( -0.014 -1.748 3.895) 4.269 20.109 ( -1.460 4.177 -1.072) 4.553 20.109 ( -1.460 4.177 1.072) 4.553 20.476 ( 4.032 2.900 -2.953) 5.778 20.476 ( 4.032 2.900 2.953) 5.778 20.822 ( 0.019 -2.235 -8.132) 8.433 20.822 ( 0.019 -2.235 8.132) 8.433 20.867 ( -1.253 -2.727 -7.853) 8.407 20.867 ( -1.253 -2.727 7.853) 8.407 21.038 ( -3.310 -1.175 -2.495) 4.308 21.038 ( -3.310 -1.175 2.495) 4.308 21.404 ( -0.899 -4.567 -1.530) 4.899 21.404 ( -0.899 -4.567 1.530) 4.899 21.582 ( -2.947 0.012 -7.816) 8.353 21.582 ( -2.947 0.012 7.816) 8.353 21.738 ( 4.458 2.265 -9.489) 10.726 21.738 ( 4.458 2.265 9.489) 10.726 22.029 ( -1.345 0.067 -4.386) 4.588 22.029 ( -1.345 0.067 4.386) 4.588 22.361 ( -1.385 -1.035 -9.938) 10.087 22.361 ( -1.385 -1.035 9.938) 10.087 22.766 ( -2.674 -3.795 -9.365) 10.453 22.766 ( -2.674 -3.795 9.365) 10.453 28.347 ( -0.438 0.149 -3.452) 3.483 28.347 ( -0.438 0.149 3.452) 3.483 28.379 ( 0.504 0.271 -2.421) 2.488 28.379 ( 0.504 0.271 2.421) 2.488 28.560 ( 0.232 0.190 -5.827) 5.835 28.560 ( 0.232 0.190 5.827) 5.835 30.111 ( 6.517 8.568 -4.501) 11.668 30.111 ( 6.517 8.568 4.501) 11.668 30.756 ( -6.821 -9.063 -2.269) 11.567 30.756 ( -6.821 -9.063 2.269) 11.567 37.395 ( -1.046 1.704 -7.651) 7.908 37.395 ( -1.046 1.704 7.651) 7.908 37.448 ( 2.920 0.044 -5.932) 6.612 37.448 ( 2.920 0.044 5.932) 6.612 37.567 ( -1.173 -2.380 -8.732) 9.126 37.567 ( -1.173 -2.380 8.732) 9.126 38.347 ( -6.070 -5.541 -27.677) 28.871 38.347 ( -6.070 -5.541 27.677) 28.871 39.116 ( 3.082 3.326 -2.184) 5.033 39.116 ( 3.082 3.326 2.184) 5.033 39.415 ( -1.993 -1.666 -6.072) 6.604 39.415 ( -1.993 -1.666 6.072) 6.604 40.048 ( 2.031 2.754 -5.736) 6.679 40.048 ( 2.031 2.754 5.736) 6.679 41.088 ( 5.770 7.267 -14.122) 16.897 41.088 ( 5.770 7.267 14.122) 16.897 42.161 ( -1.030 -6.965 -9.386) 11.734 42.161 ( -1.030 -6.965 9.386) 11.734 42.385 ( -0.877 3.553 -14.224) 14.687 42.385 ( -0.877 3.553 14.224) 14.687 ======================= Grid point 185 (34/36) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.130 ( -8.398 20.466 -14.724) 26.574 4.130 ( -8.398 20.466 14.724) 26.574 4.615 ( 1.629 1.658 -14.893) 15.074 4.615 ( 1.629 1.658 14.893) 15.074 4.846 ( -11.759 -8.979 -6.818) 16.290 4.846 ( -11.759 -8.979 6.818) 16.290 5.090 ( 5.527 7.836 -15.017) 17.818 5.090 ( 5.527 7.836 15.017) 17.818 5.718 ( 9.513 -17.487 -5.795) 20.733 5.718 ( 9.513 -17.487 5.795) 20.733 6.287 ( 7.391 -4.245 -21.054) 22.714 6.287 ( 7.391 -4.245 21.054) 22.714 6.504 ( -3.485 4.854 -4.346) 7.389 6.504 ( -3.485 4.854 4.346) 7.389 6.876 ( -2.609 6.412 -5.661) 8.943 6.876 ( -2.609 6.412 5.661) 8.943 7.071 ( -5.170 -2.202 -2.619) 6.200 7.071 ( -5.170 -2.202 2.619) 6.200 7.506 ( 1.670 5.700 -17.793) 18.758 7.506 ( 1.670 5.700 17.793) 18.758 7.841 ( -2.240 -3.867 -4.273) 6.183 7.841 ( -2.240 -3.867 4.273) 6.183 8.153 ( 1.891 -1.338 -11.991) 12.213 8.153 ( 1.891 -1.338 11.991) 12.213 8.388 ( 0.717 -1.604 -8.653) 8.829 8.388 ( 0.717 -1.604 8.653) 8.829 8.675 ( 0.105 -0.615 -8.729) 8.751 8.675 ( 0.105 -0.615 8.729) 8.751 8.737 ( 1.291 1.830 -8.002) 8.310 8.737 ( 1.291 1.830 8.002) 8.310 8.862 ( -0.578 -3.151 -12.159) 12.574 8.862 ( -0.578 -3.151 12.159) 12.574 9.034 ( -1.284 6.593 -4.850) 8.285 9.034 ( -1.284 6.593 4.850) 8.285 9.303 ( 0.558 5.510 -4.408) 7.078 9.303 ( 0.558 5.510 4.408) 7.078 9.420 ( 3.627 0.427 -7.185) 8.060 9.420 ( 3.627 0.427 7.185) 8.060 9.503 ( -2.162 -8.077 -6.537) 10.613 9.503 ( -2.162 -8.077 6.537) 10.613 9.745 ( -1.744 1.884 -6.754) 7.225 9.745 ( -1.744 1.884 6.754) 7.225 9.866 ( -1.402 -0.485 -2.361) 2.789 9.866 ( -1.402 -0.485 2.361) 2.789 10.020 ( -1.225 1.343 -23.248) 23.319 10.020 ( -1.225 1.343 23.248) 23.319 10.092 ( -4.735 -1.152 -10.935) 11.972 10.092 ( -4.735 -1.152 10.935) 11.972 10.282 ( -1.004 6.121 -5.749) 8.457 10.282 ( -1.004 6.121 5.749) 8.457 10.611 ( 5.508 2.616 -9.096) 10.951 10.611 ( 5.508 2.616 9.096) 10.951 10.778 ( 2.645 -6.317 -3.653) 7.762 10.778 ( 2.645 -6.317 3.653) 7.762 10.893 ( 1.641 -3.701 -4.714) 6.214 10.893 ( 1.641 -3.701 4.714) 6.214 11.051 ( 0.360 -1.283 -3.464) 3.711 11.051 ( 0.360 -1.283 3.464) 3.711 11.316 ( 2.941 -8.144 -7.750) 11.621 11.316 ( 2.941 -8.144 7.750) 11.621 11.707 ( -0.565 10.231 -8.067) 13.041 11.707 ( -0.565 10.231 8.067) 13.041 11.977 ( -6.427 -3.715 -5.257) 9.097 11.977 ( -6.427 -3.715 5.257) 9.097 12.156 ( -1.543 6.612 -3.946) 7.853 12.156 ( -1.543 6.612 3.946) 7.853 12.354 ( -0.499 -0.658 -7.135) 7.182 12.354 ( -0.499 -0.658 7.135) 7.182 12.542 ( 1.246 -2.784 -3.615) 4.729 12.542 ( 1.246 -2.784 3.615) 4.729 12.668 ( -1.570 5.296 -9.147) 10.686 12.668 ( -1.570 5.296 9.147) 10.686 12.814 ( 8.075 -2.073 -4.794) 9.617 12.814 ( 8.075 -2.073 4.794) 9.617 13.048 ( -4.888 -0.891 -3.926) 6.333 13.048 ( -4.888 -0.891 3.926) 6.333 13.241 ( 6.630 -13.698 -4.077) 15.755 13.241 ( 6.630 -13.698 4.077) 15.755 13.795 ( -2.621 1.452 -3.903) 4.920 13.795 ( -2.621 1.452 3.903) 4.920 14.012 ( 1.132 4.634 -7.274) 8.699 14.012 ( 1.132 4.634 7.274) 8.699 14.254 ( -1.209 1.962 -2.945) 3.740 14.254 ( -1.209 1.962 2.945) 3.740 14.544 ( 1.526 -2.372 -4.640) 5.430 14.544 ( 1.526 -2.372 4.640) 5.430 14.747 ( 0.512 -5.058 -10.493) 11.660 14.747 ( 0.512 -5.058 10.493) 11.660 15.029 ( 0.898 0.446 -1.412) 1.732 15.029 ( 0.898 0.446 1.412) 1.732 15.094 ( 0.833 0.320 -9.842) 9.882 15.094 ( 0.833 0.320 9.842) 9.882 15.297 ( -0.766 0.234 -4.928) 4.993 15.297 ( -0.766 0.234 4.928) 4.993 15.447 ( -2.738 3.986 -7.792) 9.171 15.447 ( -2.738 3.986 7.792) 9.171 15.598 ( -0.830 2.905 -3.327) 4.494 15.598 ( -0.830 2.905 3.327) 4.494 15.782 ( -0.664 -0.233 -8.505) 8.534 15.782 ( -0.664 -0.233 8.505) 8.534 15.964 ( -0.844 1.571 -14.661) 14.769 15.964 ( -0.844 1.571 14.661) 14.769 16.887 ( -0.632 0.817 -4.617) 4.731 16.887 ( -0.632 0.817 4.617) 4.731 16.987 ( -1.444 3.278 -2.805) 4.550 16.987 ( -1.444 3.278 2.805) 4.550 17.622 ( 2.445 -4.800 -6.776) 8.656 17.622 ( 2.445 -4.800 6.776) 8.656 18.359 ( 0.711 -0.956 -0.262) 1.220 18.359 ( 0.711 -0.956 0.262) 1.220 18.560 ( 0.307 -1.293 -1.182) 1.778 18.560 ( 0.307 -1.293 1.182) 1.778 18.714 ( -1.456 3.534 -0.279) 3.832 18.714 ( -1.456 3.534 0.279) 3.832 19.209 ( -0.060 -0.175 -3.109) 3.115 19.209 ( -0.060 -0.175 3.109) 3.115 19.419 ( -0.595 0.689 -2.512) 2.672 19.419 ( -0.595 0.689 2.512) 2.672 19.782 ( 1.897 -2.233 -3.563) 4.613 19.782 ( 1.897 -2.233 3.563) 4.613 19.869 ( -0.183 -0.728 -4.258) 4.324 19.869 ( -0.183 -0.728 4.258) 4.324 20.120 ( -2.472 5.063 -1.781) 5.909 20.120 ( -2.472 5.063 1.781) 5.909 20.529 ( -0.073 -0.185 -3.260) 3.266 20.529 ( -0.073 -0.185 3.260) 3.266 20.758 ( 0.868 -4.052 -6.454) 7.670 20.758 ( 0.868 -4.052 6.454) 7.670 20.887 ( 1.259 0.414 -8.427) 8.531 20.887 ( 1.259 0.414 8.427) 8.531 21.011 ( 0.625 -0.629 -2.139) 2.316 21.011 ( 0.625 -0.629 2.139) 2.316 21.347 ( -1.046 0.463 -5.014) 5.143 21.347 ( -1.046 0.463 5.014) 5.143 21.566 ( 1.164 -1.821 -5.411) 5.827 21.566 ( 1.164 -1.821 5.411) 5.827 21.807 ( 0.103 0.565 -9.859) 9.876 21.807 ( 0.103 0.565 9.859) 9.876 22.019 ( -0.271 0.602 -5.070) 5.113 22.019 ( -0.271 0.602 5.070) 5.113 22.321 ( -0.433 0.294 -4.152) 4.185 22.321 ( -0.433 0.294 4.152) 4.185 22.733 ( 0.629 -1.021 -6.658) 6.765 22.733 ( 0.629 -1.021 6.658) 6.765 28.344 ( -0.190 0.496 -3.715) 3.752 28.344 ( -0.190 0.496 3.715) 3.752 28.384 ( -0.091 -0.054 -2.704) 2.706 28.384 ( -0.091 -0.054 2.704) 2.706 28.563 ( 0.060 -0.064 -5.515) 5.515 28.563 ( 0.060 -0.064 5.515) 5.515 30.237 ( -2.293 3.979 -4.099) 6.155 30.237 ( -2.293 3.979 4.099) 6.155 30.626 ( 2.402 -4.163 -2.665) 5.495 30.626 ( 2.402 -4.163 2.665) 5.495 37.392 ( -0.910 1.682 -7.342) 7.587 37.392 ( -0.910 1.682 7.342) 7.587 37.492 ( 1.337 -0.943 -4.127) 4.440 37.492 ( 1.337 -0.943 4.127) 4.440 37.527 ( 0.300 -2.304 -7.035) 7.409 37.527 ( 0.300 -2.304 7.035) 7.409 38.273 ( 0.051 0.599 -30.082) 30.088 38.273 ( 0.051 0.599 30.082) 30.088 39.163 ( -0.492 0.479 -1.179) 1.365 39.163 ( -0.492 0.479 1.179) 1.365 39.384 ( -0.342 0.318 -3.831) 3.859 39.384 ( -0.342 0.318 3.831) 3.859 40.082 ( -0.407 0.904 -5.684) 5.770 40.082 ( -0.407 0.904 5.684) 5.770 41.173 ( -0.885 1.747 -10.322) 10.506 41.173 ( -0.885 1.747 10.322) 10.506 42.112 ( 3.281 -6.061 -8.893) 11.251 42.112 ( 3.281 -6.061 8.893) 11.251 42.397 ( -2.242 4.113 -15.155) 15.863 42.397 ( -2.242 4.113 15.155) 15.863 ======================= Grid point 189 (35/36) ======================= q-point: (-0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.957 ( -27.978 6.654 -24.984) 38.095 3.957 ( -27.978 6.654 24.984) 38.095 4.315 ( -25.023 -9.382 -24.253) 36.089 4.315 ( -25.023 -9.382 24.253) 36.089 4.780 ( 6.404 -0.658 -18.095) 19.206 4.780 ( 6.404 -0.658 18.095) 19.206 5.151 ( 0.876 0.789 -12.604) 12.659 5.151 ( 0.876 0.789 12.604) 12.659 5.852 ( 9.052 -4.891 -5.033) 11.454 5.852 ( 9.052 -4.891 5.033) 11.454 6.205 ( -17.056 0.056 -13.966) 22.044 6.205 ( -17.056 0.056 13.966) 22.044 6.582 ( 17.880 -1.184 -19.366) 26.384 6.582 ( 17.880 -1.184 19.366) 26.384 6.799 ( -3.795 -0.757 -6.321) 7.411 6.799 ( -3.795 -0.757 6.321) 7.411 7.102 ( 2.096 3.337 -7.400) 8.384 7.102 ( 2.096 3.337 7.400) 8.384 7.421 ( -8.417 1.085 -14.702) 16.975 7.421 ( -8.417 1.085 14.702) 16.975 7.979 ( 6.240 3.092 -14.173) 15.792 7.979 ( 6.240 3.092 14.173) 15.792 8.197 ( 5.475 0.878 -12.674) 13.833 8.197 ( 5.475 0.878 12.674) 13.833 8.400 ( 2.428 -1.382 -8.742) 9.178 8.400 ( 2.428 -1.382 8.742) 9.178 8.592 ( -5.905 -2.582 -5.698) 8.603 8.592 ( -5.905 -2.582 5.698) 8.603 8.714 ( -3.568 -4.530 -2.458) 6.269 8.714 ( -3.568 -4.530 2.458) 6.269 8.794 ( -1.217 1.391 -2.501) 3.110 8.794 ( -1.217 1.391 2.501) 3.110 9.035 ( -5.341 1.918 -5.855) 8.154 9.035 ( -5.341 1.918 5.855) 8.154 9.297 ( -2.446 0.208 -5.702) 6.208 9.297 ( -2.446 0.208 5.702) 6.208 9.357 ( -1.129 -2.406 -8.526) 8.930 9.357 ( -1.129 -2.406 8.526) 8.930 9.613 ( 2.992 1.030 -7.295) 7.952 9.613 ( 2.992 1.030 7.295) 7.952 9.716 ( -4.496 1.237 -11.182) 12.115 9.716 ( -4.496 1.237 11.182) 12.115 9.849 ( 4.835 -0.624 -4.718) 6.784 9.849 ( 4.835 -0.624 4.718) 6.784 10.042 ( 2.530 2.606 -16.051) 16.457 10.042 ( 2.530 2.606 16.051) 16.457 10.080 ( 0.575 5.477 -10.176) 11.571 10.080 ( 0.575 5.477 10.176) 11.571 10.297 ( 0.063 -2.394 -7.426) 7.803 10.297 ( 0.063 -2.394 7.426) 7.803 10.658 ( -2.164 1.917 -4.281) 5.165 10.658 ( -2.164 1.917 4.281) 5.165 10.724 ( -1.599 -4.813 -6.065) 7.906 10.724 ( -1.599 -4.813 6.065) 7.906 10.904 ( 4.910 -1.442 -4.282) 6.672 10.904 ( 4.910 -1.442 4.282) 6.672 11.130 ( 7.343 -2.237 -1.633) 7.848 11.130 ( 7.343 -2.237 1.633) 7.848 11.432 ( 11.579 2.544 -9.233) 15.027 11.432 ( 11.579 2.544 9.233) 15.027 11.743 ( -6.626 1.309 -12.460) 14.173 11.743 ( -6.626 1.309 12.460) 14.173 11.853 ( -0.287 -0.480 -3.796) 3.837 11.853 ( -0.287 -0.480 3.796) 3.837 12.094 ( -5.969 2.186 -4.135) 7.583 12.094 ( -5.969 2.186 4.135) 7.583 12.391 ( 0.978 5.298 -5.398) 7.627 12.391 ( 0.978 5.298 5.398) 7.627 12.548 ( 2.439 -5.878 -7.386) 9.750 12.548 ( 2.439 -5.878 7.386) 9.750 12.710 ( -0.458 4.081 -5.947) 7.227 12.710 ( -0.458 4.081 5.947) 7.227 12.809 ( -3.025 -4.906 -2.707) 6.367 12.809 ( -3.025 -4.906 2.707) 6.367 13.095 ( 5.763 4.019 -1.219) 7.131 13.095 ( 5.763 4.019 1.219) 7.131 13.325 ( 14.847 -6.105 -3.408) 16.411 13.325 ( 14.847 -6.105 3.408) 16.411 13.717 ( -4.211 -0.492 -5.407) 6.871 13.717 ( -4.211 -0.492 5.407) 6.871 14.032 ( -0.123 3.723 -9.459) 10.166 14.032 ( -0.123 3.723 9.459) 10.166 14.396 ( 8.377 4.517 -4.752) 10.638 14.396 ( 8.377 4.517 4.752) 10.638 14.557 ( 2.984 -4.474 -5.772) 7.889 14.557 ( 2.984 -4.474 5.772) 7.889 14.744 ( 3.040 1.220 -13.699) 14.085 14.744 ( 3.040 1.220 13.699) 14.085 15.001 ( -4.912 -2.970 -4.521) 7.307 15.001 ( -4.912 -2.970 4.521) 7.307 15.101 ( 0.224 0.720 -9.345) 9.376 15.101 ( 0.224 0.720 9.345) 9.376 15.248 ( -2.516 0.198 -2.791) 3.762 15.248 ( -2.516 0.198 2.791) 3.762 15.446 ( -2.359 1.779 -5.496) 6.239 15.446 ( -2.359 1.779 5.496) 6.239 15.612 ( -3.530 1.284 -1.496) 4.043 15.612 ( -3.530 1.284 1.496) 4.043 15.700 ( -5.222 -1.485 -3.504) 6.462 15.700 ( -5.222 -1.485 3.504) 6.462 15.916 ( -3.913 -0.554 -14.925) 15.440 15.916 ( -3.913 -0.554 14.925) 15.440 16.838 ( -4.132 -1.330 -1.892) 4.735 16.838 ( -4.132 -1.330 1.892) 4.735 16.947 ( -6.073 0.766 -1.441) 6.288 16.947 ( -6.073 0.766 1.441) 6.288 17.655 ( 5.220 -1.411 -8.094) 9.734 17.655 ( 5.220 -1.411 8.094) 9.734 18.370 ( 1.457 -0.534 -0.629) 1.674 18.370 ( 1.457 -0.534 0.629) 1.674 18.559 ( 0.583 -0.310 -0.384) 0.764 18.559 ( 0.583 -0.310 0.384) 0.764 18.699 ( -3.350 1.221 -1.090) 3.729 18.699 ( -3.350 1.221 1.090) 3.729 19.210 ( 0.290 0.088 -6.126) 6.134 19.210 ( 0.290 0.088 6.126) 6.134 19.389 ( -3.025 -0.307 -4.858) 5.731 19.389 ( -3.025 -0.307 4.858) 5.731 19.806 ( 2.499 -1.235 -4.749) 5.506 19.806 ( 2.499 -1.235 4.749) 5.506 19.871 ( 1.132 -0.020 -3.797) 3.962 19.871 ( 1.132 -0.020 3.797) 3.962 20.118 ( -2.664 2.878 -1.887) 4.352 20.118 ( -2.664 2.878 1.887) 4.352 20.471 ( -4.686 -1.863 -4.007) 6.441 20.471 ( -4.686 -1.863 4.007) 6.441 20.784 ( 2.183 0.645 -7.031) 7.390 20.784 ( 2.183 0.645 7.031) 7.390 20.914 ( 3.460 -2.806 -4.204) 6.125 20.914 ( 3.460 -2.806 4.204) 6.125 21.037 ( 2.297 2.663 -1.961) 4.027 21.037 ( 2.297 2.663 1.961) 4.027 21.378 ( 2.752 -0.075 -4.873) 5.597 21.378 ( 2.752 -0.075 4.873) 5.597 21.600 ( 3.794 1.697 -10.446) 11.242 21.600 ( 3.794 1.697 10.446) 11.242 21.741 ( -5.026 -3.100 -9.549) 11.228 21.741 ( -5.026 -3.100 9.549) 11.228 22.028 ( 0.433 1.241 -2.817) 3.109 22.028 ( 0.433 1.241 2.817) 3.109 22.358 ( 1.697 0.854 -10.834) 10.999 22.358 ( 1.697 0.854 10.834) 10.999 22.766 ( 4.608 0.388 -8.949) 10.073 22.766 ( 4.608 0.388 8.949) 10.073 28.349 ( 0.145 0.393 -3.633) 3.657 28.349 ( 0.145 0.393 3.633) 3.657 28.376 ( -0.543 -0.217 -2.421) 2.491 28.376 ( -0.543 -0.217 2.421) 2.491 28.560 ( -0.280 -0.125 -5.817) 5.825 28.560 ( -0.280 -0.125 5.817) 5.825 30.111 ( -10.680 -1.363 -4.504) 11.671 30.111 ( -10.680 -1.363 4.504) 11.671 30.756 ( 11.260 1.376 -2.267) 11.568 30.756 ( 11.260 1.376 2.267) 11.568 37.397 ( -0.928 1.734 -10.342) 10.528 37.397 ( -0.928 1.734 10.342) 10.528 37.450 ( -1.725 -2.756 -11.490) 11.941 37.450 ( -1.725 -2.756 11.490) 11.941 37.561 ( 2.866 0.255 -9.438) 9.867 37.561 ( 2.866 0.255 9.438) 9.867 38.354 ( 7.913 2.110 -27.464) 28.659 38.354 ( 7.913 2.110 27.464) 28.659 39.112 ( -4.511 -0.790 -2.759) 5.347 39.112 ( -4.511 -0.790 2.759) 5.347 39.412 ( 2.385 1.043 -5.680) 6.248 39.412 ( 2.385 1.043 5.680) 6.248 40.051 ( -3.352 -0.496 -5.735) 6.661 40.051 ( -3.352 -0.496 5.735) 6.661 41.090 ( -9.198 -1.462 -14.085) 16.886 41.090 ( -9.198 -1.462 14.085) 16.886 42.157 ( 6.465 -2.314 -10.891) 12.875 42.157 ( 6.465 -2.314 10.891) 12.875 42.388 ( -2.536 2.326 -14.895) 15.287 42.388 ( -2.536 2.326 14.895) 15.287 ======================= Grid point 199 (36/36) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.419 ( 6.234 17.781 -15.427) 24.352 4.419 ( 6.234 17.781 15.427) 24.352 4.578 ( 2.532 8.122 -13.902) 16.299 4.578 ( 2.532 8.122 13.902) 16.299 4.824 ( 16.032 2.600 -14.544) 21.802 4.824 ( 16.032 2.600 14.544) 21.802 5.122 ( -7.392 3.119 -4.150) 9.033 5.122 ( -7.392 3.119 4.150) 9.033 5.510 ( -9.982 -19.717 -6.140) 22.937 5.510 ( -9.982 -19.717 6.140) 22.937 6.174 ( -6.535 -9.326 -36.760) 38.483 6.174 ( -6.535 -9.326 36.760) 38.483 6.584 ( 4.384 8.693 -3.715) 10.420 6.584 ( 4.384 8.693 3.715) 10.420 6.931 ( 3.929 9.336 -6.190) 11.870 6.931 ( 3.929 9.336 6.190) 11.870 7.099 ( 1.627 -4.529 -10.772) 11.798 7.099 ( 1.627 -4.529 10.772) 11.798 7.541 ( 1.374 8.231 -7.986) 11.551 7.541 ( 1.374 8.231 7.986) 11.551 7.822 ( -4.888 -13.818 -4.799) 15.422 7.822 ( -4.888 -13.818 4.799) 15.422 8.123 ( -1.467 -0.784 -5.849) 6.081 8.123 ( -1.467 -0.784 5.849) 6.081 8.375 ( 0.047 -0.419 -8.085) 8.096 8.375 ( 0.047 -0.419 8.085) 8.096 8.697 ( 4.078 4.875 -5.264) 8.253 8.697 ( 4.078 4.875 5.264) 8.253 8.732 ( -0.915 3.156 -1.819) 3.756 8.732 ( -0.915 3.156 1.819) 3.756 8.816 ( 0.291 -1.865 -12.615) 12.755 8.816 ( 0.291 -1.865 12.615) 12.755 9.143 ( 2.097 5.979 -3.270) 7.130 9.143 ( 2.097 5.979 3.270) 7.130 9.271 ( -0.361 1.779 -7.382) 7.602 9.271 ( -0.361 1.779 7.382) 7.602 9.408 ( -0.507 1.143 -3.501) 3.718 9.408 ( -0.507 1.143 3.501) 3.718 9.478 ( -2.854 -9.666 -7.122) 12.341 9.478 ( -2.854 -9.666 7.122) 12.341 9.784 ( 0.821 1.106 -3.991) 4.222 9.784 ( 0.821 1.106 3.991) 4.222 9.850 ( 1.718 1.854 -4.756) 5.386 9.850 ( 1.718 1.854 4.756) 5.386 10.048 ( -2.537 -1.737 -6.757) 7.423 10.048 ( -2.537 -1.737 6.757) 7.423 10.107 ( 4.266 -0.292 -12.460) 13.173 10.107 ( 4.266 -0.292 12.460) 13.173 10.358 ( 2.642 4.977 -13.031) 14.197 10.358 ( 2.642 4.977 13.031) 14.197 10.616 ( -5.670 4.419 -4.196) 8.323 10.616 ( -5.670 4.419 4.196) 8.323 10.704 ( 2.425 -5.498 -6.984) 9.213 10.704 ( 2.425 -5.498 6.984) 9.213 10.820 ( -3.773 -3.613 -10.580) 11.799 10.820 ( -3.773 -3.613 10.580) 11.799 11.028 ( 0.312 -1.440 -2.506) 2.906 11.028 ( 0.312 -1.440 2.506) 2.906 11.252 ( -4.258 -8.223 -5.566) 10.804 11.252 ( -4.258 -8.223 5.566) 10.804 11.845 ( -2.421 10.778 -6.086) 12.612 11.845 ( -2.421 10.778 6.086) 12.612 11.939 ( 9.699 -2.296 -4.942) 11.125 11.939 ( 9.699 -2.296 4.942) 11.125 12.212 ( 0.116 0.605 -6.168) 6.199 12.212 ( 0.116 0.605 6.168) 6.199 12.350 ( -4.212 0.093 -3.491) 5.471 12.350 ( -4.212 0.093 3.491) 5.471 12.529 ( 4.991 -0.563 -5.623) 7.540 12.529 ( 4.991 -0.563 5.623) 7.540 12.699 ( -3.991 -0.649 -3.823) 5.565 12.699 ( -3.991 -0.649 3.823) 5.565 12.769 ( -2.312 0.026 -6.213) 6.629 12.769 ( -2.312 0.026 6.213) 6.629 13.049 ( 0.014 -6.334 -2.637) 6.861 13.049 ( 0.014 -6.334 2.637) 6.861 13.104 ( -2.504 -3.267 -2.459) 4.795 13.104 ( -2.504 -3.267 2.459) 4.795 13.807 ( 1.802 2.067 -2.388) 3.636 13.807 ( 1.802 2.067 2.388) 3.636 14.066 ( 1.836 6.136 -3.696) 7.395 14.066 ( 1.836 6.136 3.696) 7.395 14.266 ( -4.634 -8.563 -3.914) 10.494 14.266 ( -4.634 -8.563 3.914) 10.494 14.518 ( 0.080 0.448 -0.915) 1.022 14.518 ( 0.080 0.448 0.915) 1.022 14.707 ( -0.340 -2.518 -18.966) 19.135 14.707 ( -0.340 -2.518 18.966) 19.135 15.018 ( -0.512 -0.224 -1.102) 1.236 15.018 ( -0.512 -0.224 1.102) 1.236 15.086 ( -0.501 0.217 -11.274) 11.287 15.086 ( -0.501 0.217 11.274) 11.287 15.311 ( 1.933 2.388 -1.491) 3.415 15.311 ( 1.933 2.388 1.491) 3.415 15.505 ( 1.135 2.016 -6.717) 7.104 15.505 ( 1.135 2.016 6.717) 7.104 15.619 ( -0.818 -0.666 -4.103) 4.237 15.619 ( -0.818 -0.666 4.103) 4.237 15.782 ( 1.785 2.328 -2.308) 3.733 15.782 ( 1.785 2.328 2.308) 3.733 15.981 ( 1.474 2.601 -13.938) 14.255 15.981 ( 1.474 2.601 13.938) 14.255 16.899 ( 1.515 2.502 -2.165) 3.639 16.899 ( 1.515 2.502 2.165) 3.639 17.026 ( 1.111 2.313 -0.982) 2.748 17.026 ( 1.111 2.313 0.982) 2.748 17.561 ( -1.940 -3.650 -8.299) 9.271 17.561 ( -1.940 -3.650 8.299) 9.271 18.348 ( -0.356 -0.517 -0.230) 0.669 18.348 ( -0.356 -0.517 0.230) 0.669 18.549 ( -0.156 -0.499 -0.459) 0.695 18.549 ( -0.156 -0.499 0.459) 0.695 18.750 ( 0.783 1.720 -1.027) 2.151 18.750 ( 0.783 1.720 1.027) 2.151 19.208 ( -0.006 -0.139 -2.075) 2.080 19.208 ( -0.006 -0.139 2.075) 2.080 19.428 ( 0.743 1.120 -2.363) 2.718 19.428 ( 0.743 1.120 2.363) 2.718 19.752 ( -1.145 -1.612 -3.149) 3.719 19.752 ( -1.145 -1.612 3.149) 3.719 19.867 ( 0.118 -0.113 -6.075) 6.077 19.867 ( 0.118 -0.113 6.075) 6.077 20.181 ( 1.148 2.365 -0.705) 2.722 20.181 ( 1.148 2.365 0.705) 2.722 20.521 ( 1.153 1.798 -1.443) 2.578 20.521 ( 1.153 1.798 1.443) 2.578 20.716 ( -2.028 -4.360 -7.798) 9.161 20.716 ( -2.028 -4.360 7.798) 9.161 20.889 ( 0.110 1.018 -6.738) 6.816 20.889 ( 0.110 1.018 6.738) 6.816 20.998 ( -1.102 -1.746 -1.673) 2.658 20.998 ( -1.102 -1.746 1.673) 2.658 21.367 ( 0.249 -0.011 -2.438) 2.451 21.367 ( 0.249 -0.011 2.438) 2.451 21.537 ( -1.380 -2.404 -8.315) 8.765 21.537 ( -1.380 -2.404 8.315) 8.765 21.811 ( 1.677 3.238 -8.648) 9.385 21.811 ( 1.677 3.238 8.648) 9.385 22.022 ( -0.486 -0.765 -2.098) 2.286 22.022 ( -0.486 -0.765 2.098) 2.286 22.331 ( -0.558 -1.174 -4.823) 4.995 22.331 ( -0.558 -1.174 4.823) 4.995 22.721 ( -0.600 -1.006 -6.508) 6.613 22.721 ( -0.600 -1.006 6.508) 6.613 28.350 ( 0.021 0.128 -1.751) 1.755 28.350 ( 0.021 0.128 1.751) 1.755 28.384 ( 0.190 0.217 -1.175) 1.210 28.384 ( 0.190 0.217 1.175) 1.210 28.562 ( 0.003 0.023 -5.379) 5.379 28.562 ( 0.003 0.023 5.379) 5.379 30.284 ( 4.676 8.103 -3.555) 10.008 30.284 ( 4.676 8.103 3.555) 10.008 30.577 ( -4.776 -8.275 -2.649) 9.915 30.577 ( -4.776 -8.275 2.649) 9.915 37.431 ( 0.482 0.712 -5.550) 5.616 37.431 ( 0.482 0.712 5.550) 5.616 37.449 ( 0.512 1.464 -11.803) 11.905 37.449 ( 0.512 1.464 11.803) 11.905 37.512 ( -1.350 -2.918 -9.711) 10.230 37.512 ( -1.350 -2.918 9.711) 10.230 38.282 ( -1.034 -1.499 -30.565) 30.619 38.282 ( -1.034 -1.499 30.565) 30.619 39.167 ( 1.012 1.595 -1.595) 2.472 39.167 ( 1.012 1.595 1.595) 2.472 39.391 ( -0.316 -0.672 -2.948) 3.040 39.391 ( -0.316 -0.672 2.948) 3.040 40.092 ( 0.727 1.345 -5.635) 5.839 40.092 ( 0.727 1.345 5.635) 5.839 41.190 ( 1.613 2.893 -6.777) 7.543 41.190 ( 1.613 2.893 6.777) 7.543 42.046 ( -2.058 -3.706 -5.157) 6.675 42.046 ( -2.058 -3.706 5.157) 6.675 42.440 ( 0.898 1.626 -15.993) 16.100 42.440 ( 0.898 1.626 15.993) 16.100 =================== 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 3/51156 10.0 12136.894 12136.894 5792.712 0.000 -0.000 0.000 3/51156 20.0 9352.233 9352.233 4112.083 0.000 -0.000 -0.000 3/51156 30.0 3110.612 3110.612 2704.603 0.000 -0.000 -0.000 3/51156 40.0 1416.271 1416.271 1528.789 -0.000 -0.000 -0.000 3/51156 50.0 753.173 753.173 877.869 -0.000 -0.000 -0.000 3/51156 60.0 442.853 442.853 536.936 -0.000 -0.000 -0.000 3/51156 70.0 281.324 281.324 350.797 -0.000 -0.000 -0.000 3/51156 80.0 190.326 190.326 243.080 -0.000 -0.000 -0.000 3/51156 90.0 135.702 135.702 177.113 -0.000 -0.000 -0.000 3/51156 100.0 101.129 101.129 134.608 -0.000 -0.000 -0.000 3/51156 110.0 78.232 78.232 105.976 -0.000 -0.000 -0.000 3/51156 120.0 62.458 62.458 85.930 -0.000 -0.000 -0.000 3/51156 130.0 51.210 51.210 71.418 -0.000 -0.000 -0.000 3/51156 140.0 42.942 42.942 60.601 -0.000 -0.000 -0.000 3/51156 150.0 36.701 36.701 52.332 -0.000 -0.000 -0.000 3/51156 160.0 31.879 31.879 45.869 -0.000 -0.000 -0.000 3/51156 170.0 28.074 28.074 40.717 -0.000 -0.000 -0.000 3/51156 180.0 25.018 25.018 36.540 -0.000 -0.000 -0.000 3/51156 190.0 22.522 22.522 33.101 -0.000 -0.000 -0.000 3/51156 200.0 20.454 20.454 30.230 -0.000 -0.000 -0.000 3/51156 210.0 18.719 18.719 27.805 -0.000 -0.000 -0.000 3/51156 220.0 17.246 17.246 25.733 -0.000 -0.000 -0.000 3/51156 230.0 15.982 15.982 23.947 -0.000 -0.000 -0.000 3/51156 240.0 14.889 14.889 22.392 -0.000 -0.000 -0.000 3/51156 250.0 13.934 13.934 21.028 -0.000 -0.000 -0.000 3/51156 260.0 13.094 13.094 19.823 -0.000 -0.000 -0.000 3/51156 270.0 12.350 12.350 18.751 -0.000 -0.000 -0.000 3/51156 280.0 11.686 11.686 17.792 -0.000 -0.000 -0.000 3/51156 290.0 11.092 11.092 16.929 -0.000 -0.000 -0.000 3/51156 300.0 10.556 10.556 16.148 -0.000 -0.000 -0.000 3/51156 310.0 10.070 10.070 15.439 -0.000 -0.000 -0.000 3/51156 320.0 9.628 9.628 14.792 -0.000 -0.000 -0.000 3/51156 330.0 9.225 9.225 14.199 -0.000 -0.000 -0.000 3/51156 340.0 8.855 8.855 13.654 -0.000 -0.000 -0.000 3/51156 350.0 8.515 8.515 13.151 -0.000 -0.000 -0.000 3/51156 360.0 8.200 8.200 12.685 -0.000 -0.000 -0.000 3/51156 370.0 7.909 7.909 12.253 -0.000 -0.000 -0.000 3/51156 380.0 7.639 7.639 11.851 -0.000 -0.000 -0.000 3/51156 390.0 7.387 7.387 11.476 -0.000 -0.000 -0.000 3/51156 400.0 7.152 7.152 11.125 -0.000 -0.000 -0.000 3/51156 410.0 6.932 6.932 10.796 -0.000 -0.000 -0.000 3/51156 420.0 6.726 6.726 10.487 -0.000 -0.000 -0.000 3/51156 430.0 6.532 6.532 10.196 -0.000 -0.000 -0.000 3/51156 440.0 6.350 6.350 9.922 -0.000 -0.000 -0.000 3/51156 450.0 6.178 6.178 9.663 -0.000 -0.000 -0.000 3/51156 460.0 6.016 6.016 9.417 -0.000 -0.000 -0.000 3/51156 470.0 5.862 5.862 9.185 -0.000 -0.000 -0.000 3/51156 480.0 5.716 5.716 8.964 -0.000 -0.000 -0.000 3/51156 490.0 5.578 5.578 8.755 -0.000 -0.000 -0.000 3/51156 500.0 5.446 5.446 8.555 -0.000 -0.000 -0.000 3/51156 510.0 5.321 5.321 8.365 -0.000 -0.000 -0.000 3/51156 520.0 5.201 5.201 8.183 -0.000 -0.000 -0.000 3/51156 530.0 5.088 5.088 8.010 -0.000 -0.000 -0.000 3/51156 540.0 4.979 4.979 7.844 -0.000 -0.000 -0.000 3/51156 550.0 4.875 4.875 7.685 -0.000 -0.000 -0.000 3/51156 560.0 4.775 4.775 7.533 -0.000 -0.000 -0.000 3/51156 570.0 4.680 4.680 7.387 -0.000 -0.000 -0.000 3/51156 580.0 4.588 4.588 7.247 -0.000 -0.000 -0.000 3/51156 590.0 4.500 4.500 7.113 -0.000 -0.000 -0.000 3/51156 600.0 4.416 4.416 6.983 -0.000 -0.000 -0.000 3/51156 610.0 4.335 4.335 6.859 -0.000 -0.000 -0.000 3/51156 620.0 4.257 4.257 6.739 -0.000 -0.000 -0.000 3/51156 630.0 4.182 4.182 6.623 -0.000 -0.000 -0.000 3/51156 640.0 4.109 4.109 6.511 -0.000 -0.000 -0.000 3/51156 650.0 4.039 4.039 6.404 -0.000 -0.000 -0.000 3/51156 660.0 3.972 3.972 6.299 -0.000 -0.000 -0.000 3/51156 670.0 3.906 3.906 6.199 -0.000 -0.000 -0.000 3/51156 680.0 3.843 3.843 6.102 -0.000 -0.000 -0.000 3/51156 690.0 3.782 3.782 6.007 -0.000 -0.000 -0.000 3/51156 700.0 3.723 3.723 5.916 -0.000 -0.000 -0.000 3/51156 710.0 3.666 3.666 5.828 -0.000 -0.000 -0.000 3/51156 720.0 3.611 3.611 5.742 -0.000 -0.000 -0.000 3/51156 730.0 3.557 3.557 5.659 -0.000 -0.000 -0.000 3/51156 740.0 3.505 3.505 5.578 -0.000 -0.000 -0.000 3/51156 750.0 3.455 3.455 5.500 -0.000 -0.000 -0.000 3/51156 760.0 3.406 3.406 5.424 -0.000 -0.000 -0.000 3/51156 770.0 3.359 3.359 5.350 -0.000 -0.000 -0.000 3/51156 780.0 3.312 3.312 5.279 -0.000 -0.000 -0.000 3/51156 790.0 3.267 3.267 5.209 -0.000 -0.000 -0.000 3/51156 800.0 3.224 3.224 5.141 -0.000 -0.000 -0.000 3/51156 810.0 3.181 3.181 5.075 -0.000 -0.000 -0.000 3/51156 820.0 3.140 3.140 5.010 -0.000 -0.000 -0.000 3/51156 830.0 3.100 3.100 4.948 -0.000 -0.000 -0.000 3/51156 840.0 3.061 3.061 4.887 -0.000 -0.000 -0.000 3/51156 850.0 3.022 3.022 4.827 -0.000 -0.000 -0.000 3/51156 860.0 2.985 2.985 4.769 -0.000 -0.000 -0.000 3/51156 870.0 2.949 2.949 4.712 -0.000 -0.000 -0.000 3/51156 880.0 2.914 2.914 4.657 -0.000 -0.000 -0.000 3/51156 890.0 2.879 2.879 4.603 -0.000 -0.000 -0.000 3/51156 900.0 2.845 2.845 4.550 -0.000 -0.000 -0.000 3/51156 910.0 2.812 2.812 4.499 -0.000 -0.000 -0.000 3/51156 920.0 2.780 2.780 4.448 -0.000 -0.000 -0.000 3/51156 930.0 2.749 2.749 4.399 -0.000 -0.000 -0.000 3/51156 940.0 2.718 2.718 4.351 -0.000 -0.000 -0.000 3/51156 950.0 2.688 2.688 4.304 -0.000 -0.000 -0.000 3/51156 960.0 2.659 2.659 4.258 -0.000 -0.000 -0.000 3/51156 970.0 2.630 2.630 4.213 -0.000 -0.000 -0.000 3/51156 980.0 2.602 2.602 4.169 -0.000 -0.000 -0.000 3/51156 990.0 2.575 2.575 4.126 -0.000 -0.000 -0.000 3/51156 1000.0 2.548 2.548 4.084 -0.000 -0.000 -0.000 3/51156 Thermal conductivity related properties were written into "kappa-m776.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:27:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|