----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:48:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.770778289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.815830970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.534026020000001 Atomic positions (fractional): *1 Pb 0.08266739387309 0.25000000000000 0.08051224124745 207.200 2 Pb 0.91733260612691 0.75000000000000 0.91948775875255 207.200 3 Pb 0.41733260612691 0.75000000000000 0.58051224124745 207.200 4 Pb 0.58266739387309 0.25000000000000 0.41948775875255 207.200 *5 Pb 0.28119513008922 0.25000000000000 0.36305408495565 207.200 6 Pb 0.71880486991078 0.75000000000000 0.63694591504434 207.200 7 Pb 0.21880486991078 0.75000000000000 0.86305408495566 207.200 8 Pb 0.78119513008922 0.25000000000000 0.13694591504435 207.200 *9 Pb 0.55922260778650 0.25000000000000 0.79852739486655 207.200 10 Pb 0.44077739221350 0.75000000000000 0.20147260513345 207.200 11 Pb 0.94077739221350 0.75000000000000 0.29852739486655 207.200 12 Pb 0.05922260778650 0.25000000000000 0.70147260513345 207.200 *13 O 0.42120396924092 0.99495245501040 0.38552170679018 15.999 14 O 0.57879603075908 0.49495245501040 0.61447829320982 15.999 15 O 0.07879603075909 0.00504754498960 0.88552170679018 15.999 16 O 0.92120396924092 0.50504754498960 0.11447829320982 15.999 17 O 0.57879603075908 0.00504754498960 0.61447829320982 15.999 18 O 0.42120396924092 0.50504754498960 0.38552170679018 15.999 19 O 0.92120396924092 0.99495245501040 0.11447829320982 15.999 20 O 0.07879603075909 0.49495245501040 0.88552170679018 15.999 *21 Cl 0.36711346696336 0.25000000000000 0.08259094885479 35.453 22 Cl 0.63288653303664 0.75000000000000 0.91740905114521 35.453 23 Cl 0.13288653303664 0.75000000000000 0.58259094885479 35.453 24 Cl 0.86711346696336 0.25000000000000 0.41740905114521 35.453 *25 Cl 0.80768239526792 0.25000000000000 0.81040367663658 35.453 26 Cl 0.19231760473208 0.75000000000000 0.18959632336342 35.453 27 Cl 0.69231760473208 0.75000000000000 0.31040367663658 35.453 28 Cl 0.30768239526792 0.25000000000000 0.68959632336342 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.770778289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.815830970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.534026020000001 Atomic positions (fractional): *1 Pb 0.08266739387309 0.25000000000000 0.08051224124745 207.200 > 1 2 Pb 0.91733260612691 0.75000000000000 0.91948775875255 207.200 > 2 3 Pb 0.41733260612691 0.75000000000000 0.58051224124745 207.200 > 3 4 Pb 0.58266739387309 0.25000000000000 0.41948775875255 207.200 > 4 *5 Pb 0.28119513008922 0.25000000000000 0.36305408495565 207.200 > 5 6 Pb 0.71880486991078 0.75000000000000 0.63694591504434 207.200 > 6 7 Pb 0.21880486991078 0.75000000000000 0.86305408495566 207.200 > 7 8 Pb 0.78119513008922 0.25000000000000 0.13694591504435 207.200 > 8 *9 Pb 0.55922260778650 0.25000000000000 0.79852739486655 207.200 > 9 10 Pb 0.44077739221350 0.75000000000000 0.20147260513345 207.200 > 10 11 Pb 0.94077739221350 0.75000000000000 0.29852739486655 207.200 > 11 12 Pb 0.05922260778650 0.25000000000000 0.70147260513345 207.200 > 12 *13 O 0.42120396924092 0.99495245501040 0.38552170679018 15.999 > 13 14 O 0.57879603075908 0.49495245501040 0.61447829320982 15.999 > 14 15 O 0.07879603075909 0.00504754498960 0.88552170679018 15.999 > 15 16 O 0.92120396924092 0.50504754498960 0.11447829320982 15.999 > 16 17 O 0.57879603075908 0.00504754498960 0.61447829320982 15.999 > 17 18 O 0.42120396924092 0.50504754498960 0.38552170679018 15.999 > 18 19 O 0.92120396924092 0.99495245501040 0.11447829320982 15.999 > 19 20 O 0.07879603075909 0.49495245501040 0.88552170679018 15.999 > 20 *21 Cl 0.36711346696336 0.25000000000000 0.08259094885479 35.453 > 21 22 Cl 0.63288653303664 0.75000000000000 0.91740905114521 35.453 > 22 23 Cl 0.13288653303664 0.75000000000000 0.58259094885479 35.453 > 23 24 Cl 0.86711346696336 0.25000000000000 0.41740905114521 35.453 > 24 *25 Cl 0.80768239526792 0.25000000000000 0.81040367663658 35.453 > 25 26 Cl 0.19231760473208 0.75000000000000 0.18959632336342 35.453 > 26 27 Cl 0.69231760473208 0.75000000000000 0.31040367663658 35.453 > 27 28 Cl 0.30768239526792 0.25000000000000 0.68959632336342 35.453 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.770778289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.631661940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.068052040000001 Atomic positions (fractional): *1 Pb 0.08266739387309 0.12500000000000 0.04025612062373 207.200 > 1 2 Pb 0.08266739387309 0.62500000000000 0.04025612062373 207.200 > 1 3 Pb 0.08266739387309 0.12500000000000 0.54025612062373 207.200 > 1 4 Pb 0.08266739387309 0.62500000000000 0.54025612062373 207.200 > 1 5 Pb 0.91733260612691 0.37500000000000 0.45974387937627 207.200 > 2 6 Pb 0.91733260612691 0.87500000000000 0.45974387937627 207.200 > 2 7 Pb 0.91733260612691 0.37500000000000 0.95974387937627 207.200 > 2 8 Pb 0.91733260612691 0.87500000000000 0.95974387937627 207.200 > 2 9 Pb 0.41733260612691 0.37500000000000 0.29025612062373 207.200 > 3 10 Pb 0.41733260612691 0.87500000000000 0.29025612062373 207.200 > 3 11 Pb 0.41733260612691 0.37500000000000 0.79025612062373 207.200 > 3 12 Pb 0.41733260612691 0.87500000000000 0.79025612062373 207.200 > 3 13 Pb 0.58266739387309 0.12500000000000 0.20974387937627 207.200 > 4 14 Pb 0.58266739387309 0.62500000000000 0.20974387937627 207.200 > 4 15 Pb 0.58266739387309 0.12500000000000 0.70974387937627 207.200 > 4 16 Pb 0.58266739387309 0.62500000000000 0.70974387937627 207.200 > 4 *17 Pb 0.28119513008922 0.12500000000000 0.18152704247783 207.200 > 5 18 Pb 0.28119513008922 0.62500000000000 0.18152704247783 207.200 > 5 19 Pb 0.28119513008922 0.12500000000000 0.68152704247783 207.200 > 5 20 Pb 0.28119513008922 0.62500000000000 0.68152704247783 207.200 > 5 21 Pb 0.71880486991078 0.37500000000000 0.31847295752217 207.200 > 6 22 Pb 0.71880486991078 0.87500000000000 0.31847295752217 207.200 > 6 23 Pb 0.71880486991078 0.37500000000000 0.81847295752217 207.200 > 6 24 Pb 0.71880486991078 0.87500000000000 0.81847295752217 207.200 > 6 25 Pb 0.21880486991078 0.37500000000000 0.43152704247783 207.200 > 7 26 Pb 0.21880486991078 0.87500000000000 0.43152704247783 207.200 > 7 27 Pb 0.21880486991078 0.37500000000000 0.93152704247783 207.200 > 7 28 Pb 0.21880486991078 0.87500000000000 0.93152704247783 207.200 > 7 29 Pb 0.78119513008922 0.12500000000000 0.06847295752217 207.200 > 8 30 Pb 0.78119513008922 0.62500000000000 0.06847295752217 207.200 > 8 31 Pb 0.78119513008922 0.12500000000000 0.56847295752217 207.200 > 8 32 Pb 0.78119513008922 0.62500000000000 0.56847295752217 207.200 > 8 *33 Pb 0.55922260778650 0.12500000000000 0.39926369743327 207.200 > 9 34 Pb 0.55922260778650 0.62500000000000 0.39926369743327 207.200 > 9 35 Pb 0.55922260778650 0.12500000000000 0.89926369743327 207.200 > 9 36 Pb 0.55922260778650 0.62500000000000 0.89926369743327 207.200 > 9 37 Pb 0.44077739221350 0.37500000000000 0.10073630256673 207.200 > 10 38 Pb 0.44077739221350 0.87500000000000 0.10073630256673 207.200 > 10 39 Pb 0.44077739221350 0.37500000000000 0.60073630256673 207.200 > 10 40 Pb 0.44077739221350 0.87500000000000 0.60073630256673 207.200 > 10 41 Pb 0.94077739221350 0.37500000000000 0.14926369743327 207.200 > 11 42 Pb 0.94077739221350 0.87500000000000 0.14926369743327 207.200 > 11 43 Pb 0.94077739221350 0.37500000000000 0.64926369743327 207.200 > 11 44 Pb 0.94077739221350 0.87500000000000 0.64926369743327 207.200 > 11 45 Pb 0.05922260778650 0.12500000000000 0.35073630256673 207.200 > 12 46 Pb 0.05922260778650 0.62500000000000 0.35073630256673 207.200 > 12 47 Pb 0.05922260778650 0.12500000000000 0.85073630256673 207.200 > 12 48 Pb 0.05922260778650 0.62500000000000 0.85073630256673 207.200 > 12 *49 O 0.42120396924092 0.49747622750520 0.19276085339509 15.999 > 13 50 O 0.42120396924092 0.99747622750520 0.19276085339509 15.999 > 13 51 O 0.42120396924092 0.49747622750520 0.69276085339509 15.999 > 13 52 O 0.42120396924092 0.99747622750520 0.69276085339509 15.999 > 13 53 O 0.57879603075908 0.24747622750520 0.30723914660491 15.999 > 14 54 O 0.57879603075908 0.74747622750520 0.30723914660491 15.999 > 14 55 O 0.57879603075908 0.24747622750520 0.80723914660491 15.999 > 14 56 O 0.57879603075908 0.74747622750520 0.80723914660491 15.999 > 14 57 O 0.07879603075909 0.00252377249480 0.44276085339509 15.999 > 15 58 O 0.07879603075909 0.50252377249480 0.44276085339509 15.999 > 15 59 O 0.07879603075909 0.00252377249480 0.94276085339509 15.999 > 15 60 O 0.07879603075909 0.50252377249480 0.94276085339509 15.999 > 15 61 O 0.92120396924092 0.25252377249480 0.05723914660491 15.999 > 16 62 O 0.92120396924092 0.75252377249480 0.05723914660491 15.999 > 16 63 O 0.92120396924092 0.25252377249480 0.55723914660491 15.999 > 16 64 O 0.92120396924092 0.75252377249480 0.55723914660491 15.999 > 16 65 O 0.57879603075908 0.00252377249480 0.30723914660491 15.999 > 17 66 O 0.57879603075908 0.50252377249480 0.30723914660491 15.999 > 17 67 O 0.57879603075908 0.00252377249480 0.80723914660491 15.999 > 17 68 O 0.57879603075908 0.50252377249480 0.80723914660491 15.999 > 17 69 O 0.42120396924092 0.25252377249480 0.19276085339509 15.999 > 18 70 O 0.42120396924092 0.75252377249480 0.19276085339509 15.999 > 18 71 O 0.42120396924092 0.25252377249480 0.69276085339509 15.999 > 18 72 O 0.42120396924092 0.75252377249480 0.69276085339509 15.999 > 18 73 O 0.92120396924092 0.49747622750520 0.05723914660491 15.999 > 19 74 O 0.92120396924092 0.99747622750520 0.05723914660491 15.999 > 19 75 O 0.92120396924092 0.49747622750520 0.55723914660491 15.999 > 19 76 O 0.92120396924092 0.99747622750520 0.55723914660491 15.999 > 19 77 O 0.07879603075909 0.24747622750520 0.44276085339509 15.999 > 20 78 O 0.07879603075909 0.74747622750520 0.44276085339509 15.999 > 20 79 O 0.07879603075909 0.24747622750520 0.94276085339509 15.999 > 20 80 O 0.07879603075909 0.74747622750520 0.94276085339509 15.999 > 20 *81 Cl 0.36711346696336 0.12500000000000 0.04129547442740 35.453 > 21 82 Cl 0.36711346696336 0.62500000000000 0.04129547442740 35.453 > 21 83 Cl 0.36711346696336 0.12500000000000 0.54129547442740 35.453 > 21 84 Cl 0.36711346696336 0.62500000000000 0.54129547442740 35.453 > 21 85 Cl 0.63288653303664 0.37500000000000 0.45870452557260 35.453 > 22 86 Cl 0.63288653303664 0.87500000000000 0.45870452557260 35.453 > 22 87 Cl 0.63288653303664 0.37500000000000 0.95870452557260 35.453 > 22 88 Cl 0.63288653303664 0.87500000000000 0.95870452557260 35.453 > 22 89 Cl 0.13288653303664 0.37500000000000 0.29129547442740 35.453 > 23 90 Cl 0.13288653303664 0.87500000000000 0.29129547442740 35.453 > 23 91 Cl 0.13288653303664 0.37500000000000 0.79129547442740 35.453 > 23 92 Cl 0.13288653303664 0.87500000000000 0.79129547442740 35.453 > 23 93 Cl 0.86711346696336 0.12500000000000 0.20870452557260 35.453 > 24 94 Cl 0.86711346696336 0.62500000000000 0.20870452557260 35.453 > 24 95 Cl 0.86711346696336 0.12500000000000 0.70870452557260 35.453 > 24 96 Cl 0.86711346696336 0.62500000000000 0.70870452557260 35.453 > 24 *97 Cl 0.80768239526792 0.12500000000000 0.40520183831829 35.453 > 25 98 Cl 0.80768239526792 0.62500000000000 0.40520183831829 35.453 > 25 99 Cl 0.80768239526792 0.12500000000000 0.90520183831829 35.453 > 25 100 Cl 0.80768239526792 0.62500000000000 0.90520183831829 35.453 > 25 101 Cl 0.19231760473208 0.37500000000000 0.09479816168171 35.453 > 26 102 Cl 0.19231760473208 0.87500000000000 0.09479816168171 35.453 > 26 103 Cl 0.19231760473208 0.37500000000000 0.59479816168171 35.453 > 26 104 Cl 0.19231760473208 0.87500000000000 0.59479816168171 35.453 > 26 105 Cl 0.69231760473208 0.37500000000000 0.15520183831829 35.453 > 27 106 Cl 0.69231760473208 0.87500000000000 0.15520183831829 35.453 > 27 107 Cl 0.69231760473208 0.37500000000000 0.65520183831829 35.453 > 27 108 Cl 0.69231760473208 0.87500000000000 0.65520183831829 35.453 > 27 109 Cl 0.30768239526792 0.12500000000000 0.34479816168171 35.453 > 28 110 Cl 0.30768239526792 0.62500000000000 0.34479816168171 35.453 > 28 111 Cl 0.30768239526792 0.12500000000000 0.84479816168171 35.453 > 28 112 Cl 0.30768239526792 0.62500000000000 0.84479816168171 35.453 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3419098 0.0000000 0.0000000 0.0000000 5.2556548 0.0000000 0.0000000 0.0000000 5.1669515 -------------------------- Born effective charges -------------------------- 1 Pb 2.9386932 0.0000000 -0.2479237 0.0000000 3.5690308 0.0000000 -0.1688737 0.0000000 2.4976789 2 Pb 2.9386932 0.0000000 -0.2479237 0.0000000 3.5690308 0.0000000 -0.1688737 0.0000000 2.4976789 3 Pb 2.9386932 0.0000000 0.2479237 0.0000000 3.5690308 0.0000000 0.1688737 0.0000000 2.4976789 4 Pb 2.9386932 0.0000000 0.2479237 0.0000000 3.5690308 0.0000000 0.1688737 0.0000000 2.4976789 5 Pb 2.5968832 0.0000000 0.1784814 0.0000000 3.1180494 0.0000000 0.4970265 0.0000000 2.8066177 6 Pb 2.5968832 0.0000000 0.1784814 0.0000000 3.1180494 0.0000000 0.4970265 0.0000000 2.8066177 7 Pb 2.5968832 0.0000000 -0.1784814 0.0000000 3.1180494 0.0000000 -0.4970265 0.0000000 2.8066177 8 Pb 2.5968832 0.0000000 -0.1784814 0.0000000 3.1180494 0.0000000 -0.4970265 0.0000000 2.8066177 9 Pb 2.8547829 0.0000000 0.3165881 0.0000000 3.3153895 0.0000000 0.2269584 0.0000000 2.9414134 10 Pb 2.8547829 0.0000000 0.3165881 0.0000000 3.3153895 0.0000000 0.2269584 0.0000000 2.9414134 11 Pb 2.8547829 0.0000000 -0.3165881 0.0000000 3.3153895 0.0000000 -0.2269584 0.0000000 2.9414134 12 Pb 2.8547829 0.0000000 -0.3165881 0.0000000 3.3153895 0.0000000 -0.2269584 0.0000000 2.9414134 13 O -2.1447793 0.0352759 -0.2229562 0.4032458 -3.3269216 -0.1158068 -0.3978164 0.1389415 -2.3045368 14 O -2.1447793 -0.0352759 -0.2229562 -0.4032458 -3.3269216 0.1158068 -0.3978164 -0.1389415 -2.3045368 15 O -2.1447793 0.0352759 0.2229562 0.4032458 -3.3269216 0.1158068 0.3978164 -0.1389415 -2.3045368 16 O -2.1447793 -0.0352759 0.2229562 -0.4032458 -3.3269216 -0.1158068 0.3978164 0.1389415 -2.3045368 17 O -2.1447793 0.0352759 -0.2229562 0.4032458 -3.3269216 -0.1158068 -0.3978164 0.1389415 -2.3045368 18 O -2.1447793 -0.0352759 -0.2229562 -0.4032458 -3.3269216 0.1158068 -0.3978164 -0.1389415 -2.3045368 19 O -2.1447793 0.0352759 0.2229562 0.4032458 -3.3269216 0.1158068 0.3978164 -0.1389415 -2.3045368 20 O -2.1447793 -0.0352759 0.2229562 -0.4032458 -3.3269216 -0.1158068 0.3978164 0.1389415 -2.3045368 21 Cl -1.4740780 0.0000000 0.1527536 0.0000000 -1.7492985 0.0000000 0.2356949 0.0000000 -2.0427107 22 Cl -1.4740780 0.0000000 0.1527536 0.0000000 -1.7492985 0.0000000 0.2356949 0.0000000 -2.0427107 23 Cl -1.4740780 0.0000000 -0.1527536 0.0000000 -1.7492985 0.0000000 -0.2356949 0.0000000 -2.0427107 24 Cl -1.4740780 0.0000000 -0.1527536 0.0000000 -1.7492985 0.0000000 -0.2356949 0.0000000 -2.0427107 25 Cl -2.6267228 0.0000000 0.0065148 0.0000000 -1.5993280 0.0000000 -0.1520284 0.0000000 -1.5939257 26 Cl -2.6267228 0.0000000 0.0065148 0.0000000 -1.5993280 0.0000000 -0.1520284 0.0000000 -1.5939257 27 Cl -2.6267228 0.0000000 -0.0065148 0.0000000 -1.5993280 0.0000000 0.1520284 0.0000000 -1.5939257 28 Cl -2.6267228 0.0000000 -0.0065148 0.0000000 -1.5993280 0.0000000 0.1520284 0.0000000 -1.5939257 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1919 Number of blocks in projector: 1919 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 281 Use standard eigh solver. Tree of FC basis block matrices: - (1919, 1885), data: False |-- (281, 275), data: True |-- (281, 275), data: True |-- (281, 275), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.063 Solver_block: 200 / 480 - Time: 3.115 Solver_block: 300 / 480 - Time: 3.110 Solver_block: 400 / 480 - Time: 3.125 Solver_block: 480 / 480 - Time: 2.518 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.090 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1919 Number of blocks in projector: 1919 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 281 Use standard eigh solver. Tree of FC basis block matrices: - (1919, 1885), data: False |-- (281, 275), data: True |-- (281, 275), data: True |-- (281, 275), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:49:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:49:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.770778289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.815830970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.534026020000001 Atomic positions (fractional): 1 Pb 0.08266739387309 0.25000000000000 0.08051224124745 207.200 2 Pb 0.91733260612691 0.75000000000000 0.91948775875255 207.200 3 Pb 0.41733260612691 0.75000000000000 0.58051224124745 207.200 4 Pb 0.58266739387309 0.25000000000000 0.41948775875255 207.200 5 Pb 0.28119513008922 0.25000000000000 0.36305408495565 207.200 6 Pb 0.71880486991078 0.75000000000000 0.63694591504434 207.200 7 Pb 0.21880486991078 0.75000000000000 0.86305408495566 207.200 8 Pb 0.78119513008922 0.25000000000000 0.13694591504435 207.200 9 Pb 0.55922260778650 0.25000000000000 0.79852739486655 207.200 10 Pb 0.44077739221350 0.75000000000000 0.20147260513345 207.200 11 Pb 0.94077739221350 0.75000000000000 0.29852739486655 207.200 12 Pb 0.05922260778650 0.25000000000000 0.70147260513345 207.200 13 O 0.42120396924092 0.99495245501040 0.38552170679018 15.999 14 O 0.57879603075908 0.49495245501040 0.61447829320982 15.999 15 O 0.07879603075909 0.00504754498960 0.88552170679018 15.999 16 O 0.92120396924092 0.50504754498960 0.11447829320982 15.999 17 O 0.57879603075908 0.00504754498960 0.61447829320982 15.999 18 O 0.42120396924092 0.50504754498960 0.38552170679018 15.999 19 O 0.92120396924092 0.99495245501040 0.11447829320982 15.999 20 O 0.07879603075909 0.49495245501040 0.88552170679018 15.999 21 Cl 0.36711346696336 0.25000000000000 0.08259094885479 35.453 22 Cl 0.63288653303664 0.75000000000000 0.91740905114521 35.453 23 Cl 0.13288653303664 0.75000000000000 0.58259094885479 35.453 24 Cl 0.86711346696336 0.25000000000000 0.41740905114521 35.453 25 Cl 0.80768239526792 0.25000000000000 0.81040367663658 35.453 26 Cl 0.19231760473208 0.75000000000000 0.18959632336342 35.453 27 Cl 0.69231760473208 0.75000000000000 0.31040367663658 35.453 28 Cl 0.30768239526792 0.25000000000000 0.68959632336342 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.770778289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.631661940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.068052040000001 Atomic positions (fractional): 1 Pb 0.08266739387309 0.12500000000000 0.04025612062373 207.200 > 1 2 Pb 0.08266739387309 0.62500000000000 0.04025612062373 207.200 > 1 3 Pb 0.08266739387309 0.12500000000000 0.54025612062373 207.200 > 1 4 Pb 0.08266739387309 0.62500000000000 0.54025612062373 207.200 > 1 5 Pb 0.91733260612691 0.37500000000000 0.45974387937627 207.200 > 5 6 Pb 0.91733260612691 0.87500000000000 0.45974387937627 207.200 > 5 7 Pb 0.91733260612691 0.37500000000000 0.95974387937627 207.200 > 5 8 Pb 0.91733260612691 0.87500000000000 0.95974387937627 207.200 > 5 9 Pb 0.41733260612691 0.37500000000000 0.29025612062373 207.200 > 9 10 Pb 0.41733260612691 0.87500000000000 0.29025612062373 207.200 > 9 11 Pb 0.41733260612691 0.37500000000000 0.79025612062373 207.200 > 9 12 Pb 0.41733260612691 0.87500000000000 0.79025612062373 207.200 > 9 13 Pb 0.58266739387309 0.12500000000000 0.20974387937627 207.200 > 13 14 Pb 0.58266739387309 0.62500000000000 0.20974387937627 207.200 > 13 15 Pb 0.58266739387309 0.12500000000000 0.70974387937627 207.200 > 13 16 Pb 0.58266739387309 0.62500000000000 0.70974387937627 207.200 > 13 17 Pb 0.28119513008922 0.12500000000000 0.18152704247783 207.200 > 17 18 Pb 0.28119513008922 0.62500000000000 0.18152704247783 207.200 > 17 19 Pb 0.28119513008922 0.12500000000000 0.68152704247783 207.200 > 17 20 Pb 0.28119513008922 0.62500000000000 0.68152704247783 207.200 > 17 21 Pb 0.71880486991078 0.37500000000000 0.31847295752217 207.200 > 21 22 Pb 0.71880486991078 0.87500000000000 0.31847295752217 207.200 > 21 23 Pb 0.71880486991078 0.37500000000000 0.81847295752217 207.200 > 21 24 Pb 0.71880486991078 0.87500000000000 0.81847295752217 207.200 > 21 25 Pb 0.21880486991078 0.37500000000000 0.43152704247783 207.200 > 25 26 Pb 0.21880486991078 0.87500000000000 0.43152704247783 207.200 > 25 27 Pb 0.21880486991078 0.37500000000000 0.93152704247783 207.200 > 25 28 Pb 0.21880486991078 0.87500000000000 0.93152704247783 207.200 > 25 29 Pb 0.78119513008922 0.12500000000000 0.06847295752217 207.200 > 29 30 Pb 0.78119513008922 0.62500000000000 0.06847295752217 207.200 > 29 31 Pb 0.78119513008922 0.12500000000000 0.56847295752217 207.200 > 29 32 Pb 0.78119513008922 0.62500000000000 0.56847295752217 207.200 > 29 33 Pb 0.55922260778650 0.12500000000000 0.39926369743327 207.200 > 33 34 Pb 0.55922260778650 0.62500000000000 0.39926369743327 207.200 > 33 35 Pb 0.55922260778650 0.12500000000000 0.89926369743327 207.200 > 33 36 Pb 0.55922260778650 0.62500000000000 0.89926369743327 207.200 > 33 37 Pb 0.44077739221350 0.37500000000000 0.10073630256673 207.200 > 37 38 Pb 0.44077739221350 0.87500000000000 0.10073630256673 207.200 > 37 39 Pb 0.44077739221350 0.37500000000000 0.60073630256673 207.200 > 37 40 Pb 0.44077739221350 0.87500000000000 0.60073630256673 207.200 > 37 41 Pb 0.94077739221350 0.37500000000000 0.14926369743327 207.200 > 41 42 Pb 0.94077739221350 0.87500000000000 0.14926369743327 207.200 > 41 43 Pb 0.94077739221350 0.37500000000000 0.64926369743327 207.200 > 41 44 Pb 0.94077739221350 0.87500000000000 0.64926369743327 207.200 > 41 45 Pb 0.05922260778650 0.12500000000000 0.35073630256673 207.200 > 45 46 Pb 0.05922260778650 0.62500000000000 0.35073630256673 207.200 > 45 47 Pb 0.05922260778650 0.12500000000000 0.85073630256673 207.200 > 45 48 Pb 0.05922260778650 0.62500000000000 0.85073630256673 207.200 > 45 49 O 0.42120396924092 0.49747622750520 0.19276085339509 15.999 > 49 50 O 0.42120396924092 0.99747622750520 0.19276085339509 15.999 > 49 51 O 0.42120396924092 0.49747622750520 0.69276085339509 15.999 > 49 52 O 0.42120396924092 0.99747622750520 0.69276085339509 15.999 > 49 53 O 0.57879603075908 0.24747622750520 0.30723914660491 15.999 > 53 54 O 0.57879603075908 0.74747622750520 0.30723914660491 15.999 > 53 55 O 0.57879603075908 0.24747622750520 0.80723914660491 15.999 > 53 56 O 0.57879603075908 0.74747622750520 0.80723914660491 15.999 > 53 57 O 0.07879603075909 0.00252377249480 0.44276085339509 15.999 > 57 58 O 0.07879603075909 0.50252377249480 0.44276085339509 15.999 > 57 59 O 0.07879603075909 0.00252377249480 0.94276085339509 15.999 > 57 60 O 0.07879603075909 0.50252377249480 0.94276085339509 15.999 > 57 61 O 0.92120396924092 0.25252377249480 0.05723914660491 15.999 > 61 62 O 0.92120396924092 0.75252377249480 0.05723914660491 15.999 > 61 63 O 0.92120396924092 0.25252377249480 0.55723914660491 15.999 > 61 64 O 0.92120396924092 0.75252377249480 0.55723914660491 15.999 > 61 65 O 0.57879603075908 0.00252377249480 0.30723914660491 15.999 > 65 66 O 0.57879603075908 0.50252377249480 0.30723914660491 15.999 > 65 67 O 0.57879603075908 0.00252377249480 0.80723914660491 15.999 > 65 68 O 0.57879603075908 0.50252377249480 0.80723914660491 15.999 > 65 69 O 0.42120396924092 0.25252377249480 0.19276085339509 15.999 > 69 70 O 0.42120396924092 0.75252377249480 0.19276085339509 15.999 > 69 71 O 0.42120396924092 0.25252377249480 0.69276085339509 15.999 > 69 72 O 0.42120396924092 0.75252377249480 0.69276085339509 15.999 > 69 73 O 0.92120396924092 0.49747622750520 0.05723914660491 15.999 > 73 74 O 0.92120396924092 0.99747622750520 0.05723914660491 15.999 > 73 75 O 0.92120396924092 0.49747622750520 0.55723914660491 15.999 > 73 76 O 0.92120396924092 0.99747622750520 0.55723914660491 15.999 > 73 77 O 0.07879603075909 0.24747622750520 0.44276085339509 15.999 > 77 78 O 0.07879603075909 0.74747622750520 0.44276085339509 15.999 > 77 79 O 0.07879603075909 0.24747622750520 0.94276085339509 15.999 > 77 80 O 0.07879603075909 0.74747622750520 0.94276085339509 15.999 > 77 81 Cl 0.36711346696336 0.12500000000000 0.04129547442740 35.453 > 81 82 Cl 0.36711346696336 0.62500000000000 0.04129547442740 35.453 > 81 83 Cl 0.36711346696336 0.12500000000000 0.54129547442740 35.453 > 81 84 Cl 0.36711346696336 0.62500000000000 0.54129547442740 35.453 > 81 85 Cl 0.63288653303664 0.37500000000000 0.45870452557260 35.453 > 85 86 Cl 0.63288653303664 0.87500000000000 0.45870452557260 35.453 > 85 87 Cl 0.63288653303664 0.37500000000000 0.95870452557260 35.453 > 85 88 Cl 0.63288653303664 0.87500000000000 0.95870452557260 35.453 > 85 89 Cl 0.13288653303664 0.37500000000000 0.29129547442740 35.453 > 89 90 Cl 0.13288653303664 0.87500000000000 0.29129547442740 35.453 > 89 91 Cl 0.13288653303664 0.37500000000000 0.79129547442740 35.453 > 89 92 Cl 0.13288653303664 0.87500000000000 0.79129547442740 35.453 > 89 93 Cl 0.86711346696336 0.12500000000000 0.20870452557260 35.453 > 93 94 Cl 0.86711346696336 0.62500000000000 0.20870452557260 35.453 > 93 95 Cl 0.86711346696336 0.12500000000000 0.70870452557260 35.453 > 93 96 Cl 0.86711346696336 0.62500000000000 0.70870452557260 35.453 > 93 97 Cl 0.80768239526792 0.12500000000000 0.40520183831829 35.453 > 97 98 Cl 0.80768239526792 0.62500000000000 0.40520183831829 35.453 > 97 99 Cl 0.80768239526792 0.12500000000000 0.90520183831829 35.453 > 97 100 Cl 0.80768239526792 0.62500000000000 0.90520183831829 35.453 > 97 101 Cl 0.19231760473208 0.37500000000000 0.09479816168171 35.453 > 101 102 Cl 0.19231760473208 0.87500000000000 0.09479816168171 35.453 > 101 103 Cl 0.19231760473208 0.37500000000000 0.59479816168171 35.453 > 101 104 Cl 0.19231760473208 0.87500000000000 0.59479816168171 35.453 > 101 105 Cl 0.69231760473208 0.37500000000000 0.15520183831829 35.453 > 105 106 Cl 0.69231760473208 0.87500000000000 0.15520183831829 35.453 > 105 107 Cl 0.69231760473208 0.37500000000000 0.65520183831829 35.453 > 105 108 Cl 0.69231760473208 0.87500000000000 0.65520183831829 35.453 > 105 109 Cl 0.30768239526792 0.12500000000000 0.34479816168171 35.453 > 109 110 Cl 0.30768239526792 0.62500000000000 0.34479816168171 35.453 > 109 111 Cl 0.30768239526792 0.12500000000000 0.84479816168171 35.453 > 109 112 Cl 0.30768239526792 0.62500000000000 0.84479816168171 35.453 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3419098 0.0000000 0.0000000 0.0000000 5.2556548 0.0000000 0.0000000 0.0000000 5.1669515 -------------------------- Born effective charges -------------------------- 1 Pb 2.9386932 0.0000000 -0.2479237 0.0000000 3.5690308 0.0000000 -0.1688737 0.0000000 2.4976789 2 Pb 2.9386932 0.0000000 -0.2479237 0.0000000 3.5690308 0.0000000 -0.1688737 0.0000000 2.4976789 3 Pb 2.9386932 0.0000000 0.2479237 0.0000000 3.5690308 0.0000000 0.1688737 0.0000000 2.4976789 4 Pb 2.9386932 0.0000000 0.2479237 0.0000000 3.5690308 0.0000000 0.1688737 0.0000000 2.4976789 5 Pb 2.5968832 0.0000000 0.1784814 0.0000000 3.1180494 0.0000000 0.4970265 0.0000000 2.8066177 6 Pb 2.5968832 0.0000000 0.1784814 0.0000000 3.1180494 0.0000000 0.4970265 0.0000000 2.8066177 7 Pb 2.5968832 0.0000000 -0.1784814 0.0000000 3.1180494 0.0000000 -0.4970265 0.0000000 2.8066177 8 Pb 2.5968832 0.0000000 -0.1784814 0.0000000 3.1180494 0.0000000 -0.4970265 0.0000000 2.8066177 9 Pb 2.8547829 0.0000000 0.3165881 0.0000000 3.3153895 0.0000000 0.2269584 0.0000000 2.9414134 10 Pb 2.8547829 0.0000000 0.3165881 0.0000000 3.3153895 0.0000000 0.2269584 0.0000000 2.9414134 11 Pb 2.8547829 0.0000000 -0.3165881 0.0000000 3.3153895 0.0000000 -0.2269584 0.0000000 2.9414134 12 Pb 2.8547829 0.0000000 -0.3165881 0.0000000 3.3153895 0.0000000 -0.2269584 0.0000000 2.9414134 13 O -2.1447793 0.0352759 -0.2229562 0.4032458 -3.3269216 -0.1158068 -0.3978164 0.1389415 -2.3045368 14 O -2.1447793 -0.0352759 -0.2229562 -0.4032458 -3.3269216 0.1158068 -0.3978164 -0.1389415 -2.3045368 15 O -2.1447793 0.0352759 0.2229562 0.4032458 -3.3269216 0.1158068 0.3978164 -0.1389415 -2.3045368 16 O -2.1447793 -0.0352759 0.2229562 -0.4032458 -3.3269216 -0.1158068 0.3978164 0.1389415 -2.3045368 17 O -2.1447793 0.0352759 -0.2229562 0.4032458 -3.3269216 -0.1158068 -0.3978164 0.1389415 -2.3045368 18 O -2.1447793 -0.0352759 -0.2229562 -0.4032458 -3.3269216 0.1158068 -0.3978164 -0.1389415 -2.3045368 19 O -2.1447793 0.0352759 0.2229562 0.4032458 -3.3269216 0.1158068 0.3978164 -0.1389415 -2.3045368 20 O -2.1447793 -0.0352759 0.2229562 -0.4032458 -3.3269216 -0.1158068 0.3978164 0.1389415 -2.3045368 21 Cl -1.4740780 0.0000000 0.1527536 0.0000000 -1.7492985 0.0000000 0.2356949 0.0000000 -2.0427107 22 Cl -1.4740780 0.0000000 0.1527536 0.0000000 -1.7492985 0.0000000 0.2356949 0.0000000 -2.0427107 23 Cl -1.4740780 0.0000000 -0.1527536 0.0000000 -1.7492985 0.0000000 -0.2356949 0.0000000 -2.0427107 24 Cl -1.4740780 0.0000000 -0.1527536 0.0000000 -1.7492985 0.0000000 -0.2356949 0.0000000 -2.0427107 25 Cl -2.6267228 0.0000000 0.0065148 0.0000000 -1.5993280 0.0000000 -0.1520284 0.0000000 -1.5939257 26 Cl -2.6267228 0.0000000 0.0065148 0.0000000 -1.5993280 0.0000000 -0.1520284 0.0000000 -1.5939257 27 Cl -2.6267228 0.0000000 -0.0065148 0.0000000 -1.5993280 0.0000000 0.1520284 0.0000000 -1.5939257 28 Cl -2.6267228 0.0000000 -0.0065148 0.0000000 -1.5993280 0.0000000 0.1520284 0.0000000 -1.5939257 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:49:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:49:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.770778289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.815830970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.534026020000001 Atomic positions (fractional): 1 Pb 0.08266739387309 0.25000000000000 0.08051224124745 207.200 2 Pb 0.91733260612691 0.75000000000000 0.91948775875255 207.200 3 Pb 0.41733260612691 0.75000000000000 0.58051224124745 207.200 4 Pb 0.58266739387309 0.25000000000000 0.41948775875255 207.200 5 Pb 0.28119513008922 0.25000000000000 0.36305408495565 207.200 6 Pb 0.71880486991078 0.75000000000000 0.63694591504434 207.200 7 Pb 0.21880486991078 0.75000000000000 0.86305408495566 207.200 8 Pb 0.78119513008922 0.25000000000000 0.13694591504435 207.200 9 Pb 0.55922260778650 0.25000000000000 0.79852739486655 207.200 10 Pb 0.44077739221350 0.75000000000000 0.20147260513345 207.200 11 Pb 0.94077739221350 0.75000000000000 0.29852739486655 207.200 12 Pb 0.05922260778650 0.25000000000000 0.70147260513345 207.200 13 O 0.42120396924092 0.99495245501040 0.38552170679018 15.999 14 O 0.57879603075908 0.49495245501040 0.61447829320982 15.999 15 O 0.07879603075909 0.00504754498960 0.88552170679018 15.999 16 O 0.92120396924092 0.50504754498960 0.11447829320982 15.999 17 O 0.57879603075908 0.00504754498960 0.61447829320982 15.999 18 O 0.42120396924092 0.50504754498960 0.38552170679018 15.999 19 O 0.92120396924092 0.99495245501040 0.11447829320982 15.999 20 O 0.07879603075909 0.49495245501040 0.88552170679018 15.999 21 Cl 0.36711346696336 0.25000000000000 0.08259094885479 35.453 22 Cl 0.63288653303664 0.75000000000000 0.91740905114521 35.453 23 Cl 0.13288653303664 0.75000000000000 0.58259094885479 35.453 24 Cl 0.86711346696336 0.25000000000000 0.41740905114521 35.453 25 Cl 0.80768239526792 0.25000000000000 0.81040367663658 35.453 26 Cl 0.19231760473208 0.75000000000000 0.18959632336342 35.453 27 Cl 0.69231760473208 0.75000000000000 0.31040367663658 35.453 28 Cl 0.30768239526792 0.25000000000000 0.68959632336342 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.770778289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.631661940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.068052040000001 Atomic positions (fractional): 1 Pb 0.08266739387309 0.12500000000000 0.04025612062373 207.200 > 1 2 Pb 0.08266739387309 0.62500000000000 0.04025612062373 207.200 > 1 3 Pb 0.08266739387309 0.12500000000000 0.54025612062373 207.200 > 1 4 Pb 0.08266739387309 0.62500000000000 0.54025612062373 207.200 > 1 5 Pb 0.91733260612691 0.37500000000000 0.45974387937627 207.200 > 5 6 Pb 0.91733260612691 0.87500000000000 0.45974387937627 207.200 > 5 7 Pb 0.91733260612691 0.37500000000000 0.95974387937627 207.200 > 5 8 Pb 0.91733260612691 0.87500000000000 0.95974387937627 207.200 > 5 9 Pb 0.41733260612691 0.37500000000000 0.29025612062373 207.200 > 9 10 Pb 0.41733260612691 0.87500000000000 0.29025612062373 207.200 > 9 11 Pb 0.41733260612691 0.37500000000000 0.79025612062373 207.200 > 9 12 Pb 0.41733260612691 0.87500000000000 0.79025612062373 207.200 > 9 13 Pb 0.58266739387309 0.12500000000000 0.20974387937627 207.200 > 13 14 Pb 0.58266739387309 0.62500000000000 0.20974387937627 207.200 > 13 15 Pb 0.58266739387309 0.12500000000000 0.70974387937627 207.200 > 13 16 Pb 0.58266739387309 0.62500000000000 0.70974387937627 207.200 > 13 17 Pb 0.28119513008922 0.12500000000000 0.18152704247783 207.200 > 17 18 Pb 0.28119513008922 0.62500000000000 0.18152704247783 207.200 > 17 19 Pb 0.28119513008922 0.12500000000000 0.68152704247783 207.200 > 17 20 Pb 0.28119513008922 0.62500000000000 0.68152704247783 207.200 > 17 21 Pb 0.71880486991078 0.37500000000000 0.31847295752217 207.200 > 21 22 Pb 0.71880486991078 0.87500000000000 0.31847295752217 207.200 > 21 23 Pb 0.71880486991078 0.37500000000000 0.81847295752217 207.200 > 21 24 Pb 0.71880486991078 0.87500000000000 0.81847295752217 207.200 > 21 25 Pb 0.21880486991078 0.37500000000000 0.43152704247783 207.200 > 25 26 Pb 0.21880486991078 0.87500000000000 0.43152704247783 207.200 > 25 27 Pb 0.21880486991078 0.37500000000000 0.93152704247783 207.200 > 25 28 Pb 0.21880486991078 0.87500000000000 0.93152704247783 207.200 > 25 29 Pb 0.78119513008922 0.12500000000000 0.06847295752217 207.200 > 29 30 Pb 0.78119513008922 0.62500000000000 0.06847295752217 207.200 > 29 31 Pb 0.78119513008922 0.12500000000000 0.56847295752217 207.200 > 29 32 Pb 0.78119513008922 0.62500000000000 0.56847295752217 207.200 > 29 33 Pb 0.55922260778650 0.12500000000000 0.39926369743327 207.200 > 33 34 Pb 0.55922260778650 0.62500000000000 0.39926369743327 207.200 > 33 35 Pb 0.55922260778650 0.12500000000000 0.89926369743327 207.200 > 33 36 Pb 0.55922260778650 0.62500000000000 0.89926369743327 207.200 > 33 37 Pb 0.44077739221350 0.37500000000000 0.10073630256673 207.200 > 37 38 Pb 0.44077739221350 0.87500000000000 0.10073630256673 207.200 > 37 39 Pb 0.44077739221350 0.37500000000000 0.60073630256673 207.200 > 37 40 Pb 0.44077739221350 0.87500000000000 0.60073630256673 207.200 > 37 41 Pb 0.94077739221350 0.37500000000000 0.14926369743327 207.200 > 41 42 Pb 0.94077739221350 0.87500000000000 0.14926369743327 207.200 > 41 43 Pb 0.94077739221350 0.37500000000000 0.64926369743327 207.200 > 41 44 Pb 0.94077739221350 0.87500000000000 0.64926369743327 207.200 > 41 45 Pb 0.05922260778650 0.12500000000000 0.35073630256673 207.200 > 45 46 Pb 0.05922260778650 0.62500000000000 0.35073630256673 207.200 > 45 47 Pb 0.05922260778650 0.12500000000000 0.85073630256673 207.200 > 45 48 Pb 0.05922260778650 0.62500000000000 0.85073630256673 207.200 > 45 49 O 0.42120396924092 0.49747622750520 0.19276085339509 15.999 > 49 50 O 0.42120396924092 0.99747622750520 0.19276085339509 15.999 > 49 51 O 0.42120396924092 0.49747622750520 0.69276085339509 15.999 > 49 52 O 0.42120396924092 0.99747622750520 0.69276085339509 15.999 > 49 53 O 0.57879603075908 0.24747622750520 0.30723914660491 15.999 > 53 54 O 0.57879603075908 0.74747622750520 0.30723914660491 15.999 > 53 55 O 0.57879603075908 0.24747622750520 0.80723914660491 15.999 > 53 56 O 0.57879603075908 0.74747622750520 0.80723914660491 15.999 > 53 57 O 0.07879603075909 0.00252377249480 0.44276085339509 15.999 > 57 58 O 0.07879603075909 0.50252377249480 0.44276085339509 15.999 > 57 59 O 0.07879603075909 0.00252377249480 0.94276085339509 15.999 > 57 60 O 0.07879603075909 0.50252377249480 0.94276085339509 15.999 > 57 61 O 0.92120396924092 0.25252377249480 0.05723914660491 15.999 > 61 62 O 0.92120396924092 0.75252377249480 0.05723914660491 15.999 > 61 63 O 0.92120396924092 0.25252377249480 0.55723914660491 15.999 > 61 64 O 0.92120396924092 0.75252377249480 0.55723914660491 15.999 > 61 65 O 0.57879603075908 0.00252377249480 0.30723914660491 15.999 > 65 66 O 0.57879603075908 0.50252377249480 0.30723914660491 15.999 > 65 67 O 0.57879603075908 0.00252377249480 0.80723914660491 15.999 > 65 68 O 0.57879603075908 0.50252377249480 0.80723914660491 15.999 > 65 69 O 0.42120396924092 0.25252377249480 0.19276085339509 15.999 > 69 70 O 0.42120396924092 0.75252377249480 0.19276085339509 15.999 > 69 71 O 0.42120396924092 0.25252377249480 0.69276085339509 15.999 > 69 72 O 0.42120396924092 0.75252377249480 0.69276085339509 15.999 > 69 73 O 0.92120396924092 0.49747622750520 0.05723914660491 15.999 > 73 74 O 0.92120396924092 0.99747622750520 0.05723914660491 15.999 > 73 75 O 0.92120396924092 0.49747622750520 0.55723914660491 15.999 > 73 76 O 0.92120396924092 0.99747622750520 0.55723914660491 15.999 > 73 77 O 0.07879603075909 0.24747622750520 0.44276085339509 15.999 > 77 78 O 0.07879603075909 0.74747622750520 0.44276085339509 15.999 > 77 79 O 0.07879603075909 0.24747622750520 0.94276085339509 15.999 > 77 80 O 0.07879603075909 0.74747622750520 0.94276085339509 15.999 > 77 81 Cl 0.36711346696336 0.12500000000000 0.04129547442740 35.453 > 81 82 Cl 0.36711346696336 0.62500000000000 0.04129547442740 35.453 > 81 83 Cl 0.36711346696336 0.12500000000000 0.54129547442740 35.453 > 81 84 Cl 0.36711346696336 0.62500000000000 0.54129547442740 35.453 > 81 85 Cl 0.63288653303664 0.37500000000000 0.45870452557260 35.453 > 85 86 Cl 0.63288653303664 0.87500000000000 0.45870452557260 35.453 > 85 87 Cl 0.63288653303664 0.37500000000000 0.95870452557260 35.453 > 85 88 Cl 0.63288653303664 0.87500000000000 0.95870452557260 35.453 > 85 89 Cl 0.13288653303664 0.37500000000000 0.29129547442740 35.453 > 89 90 Cl 0.13288653303664 0.87500000000000 0.29129547442740 35.453 > 89 91 Cl 0.13288653303664 0.37500000000000 0.79129547442740 35.453 > 89 92 Cl 0.13288653303664 0.87500000000000 0.79129547442740 35.453 > 89 93 Cl 0.86711346696336 0.12500000000000 0.20870452557260 35.453 > 93 94 Cl 0.86711346696336 0.62500000000000 0.20870452557260 35.453 > 93 95 Cl 0.86711346696336 0.12500000000000 0.70870452557260 35.453 > 93 96 Cl 0.86711346696336 0.62500000000000 0.70870452557260 35.453 > 93 97 Cl 0.80768239526792 0.12500000000000 0.40520183831829 35.453 > 97 98 Cl 0.80768239526792 0.62500000000000 0.40520183831829 35.453 > 97 99 Cl 0.80768239526792 0.12500000000000 0.90520183831829 35.453 > 97 100 Cl 0.80768239526792 0.62500000000000 0.90520183831829 35.453 > 97 101 Cl 0.19231760473208 0.37500000000000 0.09479816168171 35.453 > 101 102 Cl 0.19231760473208 0.87500000000000 0.09479816168171 35.453 > 101 103 Cl 0.19231760473208 0.37500000000000 0.59479816168171 35.453 > 101 104 Cl 0.19231760473208 0.87500000000000 0.59479816168171 35.453 > 101 105 Cl 0.69231760473208 0.37500000000000 0.15520183831829 35.453 > 105 106 Cl 0.69231760473208 0.87500000000000 0.15520183831829 35.453 > 105 107 Cl 0.69231760473208 0.37500000000000 0.65520183831829 35.453 > 105 108 Cl 0.69231760473208 0.87500000000000 0.65520183831829 35.453 > 105 109 Cl 0.30768239526792 0.12500000000000 0.34479816168171 35.453 > 109 110 Cl 0.30768239526792 0.62500000000000 0.34479816168171 35.453 > 109 111 Cl 0.30768239526792 0.12500000000000 0.84479816168171 35.453 > 109 112 Cl 0.30768239526792 0.62500000000000 0.84479816168171 35.453 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3419098 0.0000000 0.0000000 0.0000000 5.2556548 0.0000000 0.0000000 0.0000000 5.1669515 -------------------------- Born effective charges -------------------------- 1 Pb 2.9386932 0.0000000 -0.2479237 0.0000000 3.5690308 0.0000000 -0.1688737 0.0000000 2.4976789 2 Pb 2.9386932 0.0000000 -0.2479237 0.0000000 3.5690308 0.0000000 -0.1688737 0.0000000 2.4976789 3 Pb 2.9386932 0.0000000 0.2479237 0.0000000 3.5690308 0.0000000 0.1688737 0.0000000 2.4976789 4 Pb 2.9386932 0.0000000 0.2479237 0.0000000 3.5690308 0.0000000 0.1688737 0.0000000 2.4976789 5 Pb 2.5968832 0.0000000 0.1784814 0.0000000 3.1180494 0.0000000 0.4970265 0.0000000 2.8066177 6 Pb 2.5968832 0.0000000 0.1784814 0.0000000 3.1180494 0.0000000 0.4970265 0.0000000 2.8066177 7 Pb 2.5968832 0.0000000 -0.1784814 0.0000000 3.1180494 0.0000000 -0.4970265 0.0000000 2.8066177 8 Pb 2.5968832 0.0000000 -0.1784814 0.0000000 3.1180494 0.0000000 -0.4970265 0.0000000 2.8066177 9 Pb 2.8547829 0.0000000 0.3165881 0.0000000 3.3153895 0.0000000 0.2269584 0.0000000 2.9414134 10 Pb 2.8547829 0.0000000 0.3165881 0.0000000 3.3153895 0.0000000 0.2269584 0.0000000 2.9414134 11 Pb 2.8547829 0.0000000 -0.3165881 0.0000000 3.3153895 0.0000000 -0.2269584 0.0000000 2.9414134 12 Pb 2.8547829 0.0000000 -0.3165881 0.0000000 3.3153895 0.0000000 -0.2269584 0.0000000 2.9414134 13 O -2.1447793 0.0352759 -0.2229562 0.4032458 -3.3269216 -0.1158068 -0.3978164 0.1389415 -2.3045368 14 O -2.1447793 -0.0352759 -0.2229562 -0.4032458 -3.3269216 0.1158068 -0.3978164 -0.1389415 -2.3045368 15 O -2.1447793 0.0352759 0.2229562 0.4032458 -3.3269216 0.1158068 0.3978164 -0.1389415 -2.3045368 16 O -2.1447793 -0.0352759 0.2229562 -0.4032458 -3.3269216 -0.1158068 0.3978164 0.1389415 -2.3045368 17 O -2.1447793 0.0352759 -0.2229562 0.4032458 -3.3269216 -0.1158068 -0.3978164 0.1389415 -2.3045368 18 O -2.1447793 -0.0352759 -0.2229562 -0.4032458 -3.3269216 0.1158068 -0.3978164 -0.1389415 -2.3045368 19 O -2.1447793 0.0352759 0.2229562 0.4032458 -3.3269216 0.1158068 0.3978164 -0.1389415 -2.3045368 20 O -2.1447793 -0.0352759 0.2229562 -0.4032458 -3.3269216 -0.1158068 0.3978164 0.1389415 -2.3045368 21 Cl -1.4740780 0.0000000 0.1527536 0.0000000 -1.7492985 0.0000000 0.2356949 0.0000000 -2.0427107 22 Cl -1.4740780 0.0000000 0.1527536 0.0000000 -1.7492985 0.0000000 0.2356949 0.0000000 -2.0427107 23 Cl -1.4740780 0.0000000 -0.1527536 0.0000000 -1.7492985 0.0000000 -0.2356949 0.0000000 -2.0427107 24 Cl -1.4740780 0.0000000 -0.1527536 0.0000000 -1.7492985 0.0000000 -0.2356949 0.0000000 -2.0427107 25 Cl -2.6267228 0.0000000 0.0065148 0.0000000 -1.5993280 0.0000000 -0.1520284 0.0000000 -1.5939257 26 Cl -2.6267228 0.0000000 0.0065148 0.0000000 -1.5993280 0.0000000 -0.1520284 0.0000000 -1.5939257 27 Cl -2.6267228 0.0000000 -0.0065148 0.0000000 -1.5993280 0.0000000 0.1520284 0.0000000 -1.5939257 28 Cl -2.6267228 0.0000000 -0.0065148 0.0000000 -1.5993280 0.0000000 0.1520284 0.0000000 -1.5939257 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 9 5 ] 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: 0.48, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.510 ( 0.000 0.000 0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.488 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 5.044 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 6.615 ( 0.000 0.000 0.000) 0.000 8.476 ( 0.000 0.000 0.000) 0.000 8.494 ( 0.000 0.000 0.000) 0.000 8.944 ( 0.000 0.000 0.000) 0.000 8.994 ( 0.000 0.000 0.000) 0.000 9.388 ( 0.000 0.000 0.000) 0.000 9.425 ( 0.000 0.000 0.000) 0.000 10.310 ( 0.000 0.000 0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 10.545 ( 0.000 0.000 0.000) 0.000 10.909 ( 0.000 0.000 0.000) 0.000 10.913 ( 0.000 0.000 0.000) 0.000 10.990 ( 0.000 0.000 0.000) 0.000 11.286 ( 0.000 0.000 0.000) 0.000 11.293 ( 0.000 0.000 0.000) 0.000 12.329 ( 0.000 0.000 0.000) 0.000 12.330 ( 0.000 0.000 0.000) 0.000 12.750 ( 0.000 0.000 0.000) 0.000 12.981 ( 0.000 0.000 0.000) 0.000 13.997 ( 0.000 0.000 0.000) 0.000 14.266 ( 0.000 0.000 0.000) 0.000 14.680 ( 0.000 0.000 0.000) 0.000 14.844 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.186 ( 8.447 0.000 0.000) 8.447 0.290 ( 13.353 0.000 0.000) 13.353 0.449 ( 19.471 0.000 0.000) 19.471 0.467 ( -3.901 0.000 0.000) 3.901 0.705 ( -0.283 0.000 0.000) 0.283 0.846 ( -1.728 0.000 0.000) 1.728 0.906 ( -3.830 0.000 0.000) 3.830 0.911 ( 1.420 0.000 0.000) 1.420 1.002 ( -1.943 0.000 0.000) 1.943 1.233 ( -1.280 0.000 0.000) 1.280 1.253 ( -11.514 0.000 0.000) 11.514 1.474 ( -8.432 0.000 0.000) 8.432 1.513 ( 6.845 0.000 0.000) 6.845 1.697 ( 1.103 0.000 0.000) 1.103 1.850 ( 2.048 0.000 0.000) 2.048 1.863 ( 0.229 0.000 0.000) 0.229 1.875 ( -0.197 0.000 0.000) 0.197 1.959 ( -2.849 0.000 0.000) 2.849 1.967 ( 0.732 0.000 0.000) 0.732 1.985 ( -0.013 0.000 0.000) 0.013 2.084 ( 0.105 0.000 0.000) 0.105 2.127 ( -1.053 0.000 0.000) 1.053 2.228 ( 2.452 0.000 0.000) 2.452 2.371 ( -0.072 0.000 0.000) 0.072 2.376 ( -3.300 0.000 0.000) 3.300 2.391 ( -0.578 0.000 0.000) 0.578 2.418 ( 0.997 0.000 0.000) 0.997 2.450 ( -0.339 0.000 0.000) 0.339 2.468 ( 1.044 0.000 0.000) 1.044 2.477 ( -0.398 0.000 0.000) 0.398 2.611 ( 4.472 0.000 0.000) 4.472 2.713 ( 4.082 0.000 0.000) 4.082 2.735 ( 0.860 0.000 0.000) 0.860 2.770 ( -1.909 0.000 0.000) 1.909 2.793 ( 0.565 0.000 0.000) 0.565 2.815 ( 2.142 0.000 0.000) 2.142 2.826 ( -0.640 0.000 0.000) 0.640 2.921 ( -1.161 0.000 0.000) 1.161 3.051 ( 8.659 0.000 0.000) 8.659 3.211 ( 2.219 0.000 0.000) 2.219 3.313 ( -1.775 0.000 0.000) 1.775 3.317 ( -1.525 0.000 0.000) 1.525 3.524 ( 11.915 0.000 0.000) 11.915 3.557 ( -0.258 0.000 0.000) 0.258 3.580 ( -1.069 0.000 0.000) 1.069 3.642 ( 1.473 0.000 0.000) 1.473 3.648 ( 0.844 0.000 0.000) 0.844 3.719 ( 0.262 0.000 0.000) 0.262 3.772 ( -1.314 0.000 0.000) 1.314 4.047 ( -1.920 0.000 0.000) 1.920 4.093 ( 0.077 0.000 0.000) 0.077 4.145 ( -3.195 0.000 0.000) 3.195 4.190 ( 0.079 0.000 0.000) 0.079 4.228 ( -3.271 0.000 0.000) 3.271 4.461 ( -0.684 0.000 0.000) 0.684 4.602 ( 4.037 0.000 0.000) 4.037 4.660 ( -8.420 0.000 0.000) 8.420 4.737 ( -1.845 0.000 0.000) 1.845 4.874 ( 2.049 0.000 0.000) 2.049 5.016 ( -2.802 0.000 0.000) 2.802 6.606 ( 0.140 0.000 0.000) 0.140 6.614 ( -0.138 0.000 0.000) 0.138 8.479 ( 0.238 0.000 0.000) 0.238 8.492 ( -0.242 0.000 0.000) 0.242 8.945 ( 0.198 0.000 0.000) 0.198 8.979 ( -1.138 0.000 0.000) 1.138 9.393 ( 0.479 0.000 0.000) 0.479 9.419 ( -0.481 0.000 0.000) 0.481 10.544 ( 0.015 0.000 0.000) 0.015 10.545 ( -0.017 0.000 0.000) 0.017 10.910 ( 0.050 0.000 0.000) 0.050 10.913 ( -0.050 0.000 0.000) 0.050 11.039 ( 4.398 0.000 0.000) 4.398 11.287 ( 0.094 0.000 0.000) 0.094 11.292 ( -0.090 0.000 0.000) 0.090 11.294 ( -5.184 0.000 0.000) 5.184 12.360 ( 2.659 0.000 0.000) 2.659 12.510 ( -3.301 0.000 0.000) 3.301 12.803 ( 4.058 0.000 0.000) 4.058 12.957 ( -2.205 0.000 0.000) 2.205 14.031 ( 3.097 0.000 0.000) 3.097 14.220 ( -3.950 0.000 0.000) 3.950 14.740 ( 5.130 0.000 0.000) 5.130 14.989 ( -4.245 0.000 0.000) 4.245 ======================= Grid point 2 (3/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -6.835 0.000 0.000) 6.835 0.351 ( 6.835 0.000 0.000) 6.835 0.553 ( -10.513 0.000 0.000) 10.513 0.553 ( 10.513 0.000 0.000) 10.513 0.780 ( -6.395 0.000 0.000) 6.395 0.780 ( 6.395 0.000 0.000) 6.395 0.953 ( -2.348 0.000 0.000) 2.348 0.953 ( 2.348 0.000 0.000) 2.348 0.972 ( -11.774 0.000 0.000) 11.774 0.972 ( 11.774 0.000 0.000) 11.774 1.297 ( -6.945 0.000 0.000) 6.945 1.297 ( 6.945 0.000 0.000) 6.945 1.652 ( -5.176 0.000 0.000) 5.176 1.652 ( 5.176 0.000 0.000) 5.176 1.869 ( -0.338 0.000 0.000) 0.338 1.869 ( 0.338 0.000 0.000) 0.338 1.899 ( -2.510 0.000 0.000) 2.510 1.899 ( 2.510 0.000 0.000) 2.510 1.981 ( -0.413 0.000 0.000) 0.413 1.981 ( 0.413 0.000 0.000) 0.413 2.098 ( -1.244 0.000 0.000) 1.244 2.098 ( 1.244 0.000 0.000) 1.244 2.296 ( -3.811 0.000 0.000) 3.811 2.296 ( 3.811 0.000 0.000) 3.811 2.377 ( -0.583 0.000 0.000) 0.583 2.377 ( 0.583 0.000 0.000) 0.583 2.438 ( -0.775 0.000 0.000) 0.775 2.438 ( 0.775 0.000 0.000) 0.775 2.476 ( -0.048 0.000 0.000) 0.048 2.476 ( 0.048 0.000 0.000) 0.048 2.701 ( -3.731 0.000 0.000) 3.731 2.701 ( 3.731 0.000 0.000) 3.731 2.753 ( -0.435 0.000 0.000) 0.435 2.753 ( 0.435 0.000 0.000) 0.435 2.809 ( -0.863 0.000 0.000) 0.863 2.809 ( 0.863 0.000 0.000) 0.863 2.883 ( -2.659 0.000 0.000) 2.659 2.883 ( 2.659 0.000 0.000) 2.659 3.221 ( -5.616 0.000 0.000) 5.616 3.221 ( 5.616 0.000 0.000) 5.616 3.276 ( -1.293 0.000 0.000) 1.293 3.276 ( 1.293 0.000 0.000) 1.293 3.561 ( -0.618 0.000 0.000) 0.618 3.561 ( 0.618 0.000 0.000) 0.618 3.660 ( -0.047 0.000 0.000) 0.047 3.660 ( 0.047 0.000 0.000) 0.047 3.738 ( -1.564 0.000 0.000) 1.564 3.738 ( 1.564 0.000 0.000) 1.564 3.855 ( -16.312 0.000 0.000) 16.312 3.855 ( 16.312 0.000 0.000) 16.312 4.082 ( -0.170 0.000 0.000) 0.170 4.082 ( 0.170 0.000 0.000) 0.170 4.206 ( -0.677 0.000 0.000) 0.677 4.206 ( 0.677 0.000 0.000) 0.677 4.499 ( -4.960 0.000 0.000) 4.960 4.499 ( 4.960 0.000 0.000) 4.960 4.683 ( -3.327 0.000 0.000) 3.327 4.683 ( 3.327 0.000 0.000) 3.327 4.938 ( -3.854 0.000 0.000) 3.854 4.938 ( 3.854 0.000 0.000) 3.854 6.610 ( -0.197 0.000 0.000) 0.197 6.610 ( 0.197 0.000 0.000) 0.197 8.485 ( -0.339 0.000 0.000) 0.339 8.485 ( 0.339 0.000 0.000) 0.339 8.956 ( -0.882 0.000 0.000) 0.882 8.956 ( 0.882 0.000 0.000) 0.882 9.406 ( -0.678 0.000 0.000) 0.678 9.406 ( 0.678 0.000 0.000) 0.678 10.545 ( -0.023 0.000 0.000) 0.023 10.545 ( 0.023 0.000 0.000) 0.023 10.911 ( -0.070 0.000 0.000) 0.070 10.911 ( 0.070 0.000 0.000) 0.070 11.162 ( -6.624 0.000 0.000) 6.624 11.162 ( 6.624 0.000 0.000) 6.624 11.290 ( -0.130 0.000 0.000) 0.130 11.290 ( 0.130 0.000 0.000) 0.130 12.432 ( -3.816 0.000 0.000) 3.816 12.432 ( 3.816 0.000 0.000) 3.816 12.891 ( -3.831 0.000 0.000) 3.831 12.891 ( 3.831 0.000 0.000) 3.831 14.120 ( -4.921 0.000 0.000) 4.921 14.120 ( 4.921 0.000 0.000) 4.921 14.870 ( -6.466 0.000 0.000) 6.466 14.870 ( 6.466 0.000 0.000) 6.466 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.145 ( 0.000 9.155 0.000) 9.155 0.231 ( 0.000 11.916 0.000) 11.916 0.586 ( 0.000 28.883 0.000) 28.883 0.722 ( 0.000 17.465 0.000) 17.465 0.747 ( 0.000 5.879 0.000) 5.879 0.864 ( 0.000 0.097 0.000) 0.097 0.926 ( 0.000 6.592 0.000) 6.592 1.077 ( 0.000 4.295 0.000) 4.295 1.091 ( 0.000 8.956 0.000) 8.956 1.258 ( 0.000 -1.449 0.000) 1.449 1.349 ( 0.000 -3.326 0.000) 3.326 1.391 ( 0.000 -2.421 0.000) 2.421 1.595 ( 0.000 -1.637 0.000) 1.637 1.639 ( 0.000 0.730 0.000) 0.730 1.756 ( 0.000 -8.734 0.000) 8.734 1.791 ( 0.000 -3.174 0.000) 3.174 1.886 ( 0.000 -0.712 0.000) 0.712 1.976 ( 0.000 -0.959 0.000) 0.959 1.980 ( 0.000 1.377 0.000) 1.377 2.018 ( 0.000 3.065 0.000) 3.065 2.125 ( 0.000 3.268 0.000) 3.268 2.203 ( 0.000 0.462 0.000) 0.462 2.207 ( 0.000 5.354 0.000) 5.354 2.312 ( 0.000 -9.628 0.000) 9.628 2.314 ( 0.000 -0.914 0.000) 0.914 2.333 ( 0.000 -1.255 0.000) 1.255 2.382 ( 0.000 -2.200 0.000) 2.200 2.403 ( 0.000 -5.123 0.000) 5.123 2.504 ( 0.000 3.911 0.000) 3.911 2.547 ( 0.000 -3.703 0.000) 3.703 2.552 ( 0.000 5.302 0.000) 5.302 2.652 ( 0.000 9.305 0.000) 9.305 2.722 ( 0.000 -4.062 0.000) 4.062 2.743 ( 0.000 2.515 0.000) 2.515 2.815 ( 0.000 -3.712 0.000) 3.712 2.919 ( 0.000 -0.320 0.000) 0.320 2.983 ( 0.000 11.059 0.000) 11.059 3.041 ( 0.000 9.250 0.000) 9.250 3.099 ( 0.000 -7.645 0.000) 7.645 3.224 ( 0.000 -6.164 0.000) 6.164 3.286 ( 0.000 -3.582 0.000) 3.582 3.310 ( 0.000 -2.460 0.000) 2.460 3.382 ( 0.000 -3.607 0.000) 3.607 3.451 ( 0.000 3.485 0.000) 3.485 3.623 ( 0.000 1.427 0.000) 1.427 3.639 ( 0.000 0.433 0.000) 0.433 3.644 ( 0.000 4.070 0.000) 4.070 3.783 ( 0.000 0.091 0.000) 0.091 3.788 ( 0.000 6.255 0.000) 6.255 3.892 ( 0.000 0.869 0.000) 0.869 4.052 ( 0.000 -1.394 0.000) 1.394 4.072 ( 0.000 -1.601 0.000) 1.601 4.143 ( 0.000 -1.561 0.000) 1.561 4.187 ( 0.000 -0.896 0.000) 0.896 4.274 ( 0.000 -0.707 0.000) 0.707 4.489 ( 0.000 0.134 0.000) 0.134 4.544 ( 0.000 -1.246 0.000) 1.246 4.699 ( 0.000 -4.590 0.000) 4.590 4.790 ( 0.000 0.692 0.000) 0.692 4.967 ( 0.000 -5.325 0.000) 5.325 6.887 ( 0.000 26.276 0.000) 26.276 7.578 ( 0.000 12.261 0.000) 12.261 8.550 ( 0.000 7.073 0.000) 7.073 8.568 ( 0.000 7.045 0.000) 7.045 8.948 ( 0.000 0.459 0.000) 0.459 8.995 ( 0.000 0.138 0.000) 0.138 9.439 ( 0.000 5.352 0.000) 5.352 9.471 ( 0.000 4.743 0.000) 4.743 10.193 ( 0.000 -10.093 0.000) 10.093 10.574 ( 0.000 1.425 0.000) 1.425 10.635 ( 0.000 7.197 0.000) 7.197 10.917 ( 0.000 -6.493 0.000) 6.493 11.123 ( 0.000 21.209 0.000) 21.209 11.337 ( 0.000 4.231 0.000) 4.231 11.373 ( 0.000 8.973 0.000) 8.973 12.273 ( 0.000 -5.424 0.000) 5.424 12.323 ( 0.000 0.206 0.000) 0.206 12.714 ( 0.000 -3.693 0.000) 3.693 12.913 ( 0.000 -6.951 0.000) 6.951 13.755 ( 0.000 2.722 0.000) 2.722 13.945 ( 0.000 -5.447 0.000) 5.447 14.197 ( 0.000 -7.064 0.000) 7.064 14.623 ( 0.000 -6.033 0.000) 6.033 14.801 ( 0.000 -4.380 0.000) 4.380 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.25 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 11.516 3.696 0.000) 12.095 0.400 ( 9.872 9.487 0.000) 13.691 0.671 ( 8.193 21.365 0.000) 22.882 0.679 ( -3.850 16.809 0.000) 17.244 0.724 ( -3.653 2.036 0.000) 4.182 0.862 ( 1.026 2.281 0.000) 2.501 0.911 ( -1.185 7.076 0.000) 7.175 1.054 ( -2.389 3.725 0.000) 4.425 1.074 ( -1.007 10.460 0.000) 10.508 1.224 ( -0.302 -0.582 0.000) 0.655 1.240 ( -8.830 -0.136 0.000) 8.831 1.475 ( -8.190 0.246 0.000) 8.194 1.477 ( 6.486 -3.156 0.000) 7.214 1.675 ( 0.245 -2.288 0.000) 2.301 1.770 ( 1.097 -7.384 0.000) 7.465 1.802 ( 0.449 -3.698 0.000) 3.725 1.887 ( 0.422 -0.710 0.000) 0.827 1.955 ( -2.328 0.006 0.000) 2.328 1.970 ( 0.266 -0.490 0.000) 0.557 2.011 ( -0.369 3.685 0.000) 3.703 2.128 ( 0.324 2.866 0.000) 2.884 2.187 ( -1.830 4.194 0.000) 4.575 2.215 ( 1.426 0.283 0.000) 1.454 2.292 ( -1.126 -4.442 0.000) 4.582 2.355 ( 2.073 -2.336 0.000) 3.124 2.361 ( 1.472 -5.149 0.000) 5.355 2.387 ( 0.203 -1.733 0.000) 1.745 2.399 ( -0.395 -6.252 0.000) 6.265 2.502 ( 0.008 4.125 0.000) 4.125 2.530 ( -1.493 6.203 0.000) 6.380 2.646 ( 5.820 -2.954 0.000) 6.527 2.685 ( 2.605 5.613 0.000) 6.188 2.731 ( 1.418 -1.849 0.000) 2.329 2.754 ( 0.986 3.322 0.000) 3.465 2.795 ( -1.565 -2.589 0.000) 3.025 2.941 ( -7.740 11.101 0.000) 13.533 3.003 ( 4.475 4.616 0.000) 6.429 3.047 ( 0.406 9.763 0.000) 9.771 3.059 ( 2.886 4.899 0.000) 5.686 3.126 ( 2.268 -7.871 0.000) 8.192 3.241 ( -2.920 -6.154 0.000) 6.812 3.268 ( -2.028 -4.087 0.000) 4.563 3.498 ( 11.176 0.096 0.000) 11.176 3.554 ( 2.989 -1.672 0.000) 3.425 3.607 ( -0.871 1.540 0.000) 1.769 3.646 ( 0.874 0.667 0.000) 1.099 3.657 ( 0.876 0.551 0.000) 1.035 3.776 ( -0.655 0.890 0.000) 1.105 3.786 ( 0.110 5.734 0.000) 5.735 4.038 ( -1.345 -1.001 0.000) 1.676 4.074 ( 0.264 -1.855 0.000) 1.873 4.145 ( -1.636 -0.265 0.000) 1.658 4.178 ( 0.104 -1.368 0.000) 1.372 4.208 ( -4.787 -1.655 0.000) 5.065 4.357 ( 21.478 -20.598 0.000) 29.758 4.469 ( 0.108 -0.830 0.000) 0.837 4.592 ( 3.251 -1.471 0.000) 3.568 4.665 ( -7.163 0.034 0.000) 7.163 4.694 ( -3.154 -4.400 0.000) 5.414 4.908 ( -5.864 -7.323 0.000) 9.382 6.910 ( 2.303 27.564 0.000) 27.660 7.240 ( -17.493 33.304 0.000) 37.618 8.554 ( 0.340 7.151 0.000) 7.159 8.569 ( -0.131 7.184 0.000) 7.185 8.948 ( 0.179 0.408 0.000) 0.446 8.982 ( -1.064 0.239 0.000) 1.090 9.444 ( 0.397 5.253 0.000) 5.267 9.466 ( -0.434 4.830 0.000) 4.850 10.433 ( 11.974 -16.014 0.000) 19.995 10.571 ( -0.331 0.973 0.000) 1.027 10.668 ( 3.954 3.685 0.000) 5.405 10.891 ( -2.592 -5.918 0.000) 6.461 11.206 ( 7.221 20.652 0.000) 21.878 11.357 ( 2.429 6.661 0.000) 7.090 11.361 ( -1.093 8.851 0.000) 8.918 12.043 ( -23.087 17.611 0.000) 29.037 12.354 ( 2.901 0.383 0.000) 2.927 12.757 ( -0.642 -0.963 0.000) 1.157 12.780 ( -29.280 28.079 0.000) 40.568 12.893 ( -1.840 -6.533 0.000) 6.787 13.976 ( 3.004 -5.731 0.000) 6.471 14.156 ( -3.601 -6.599 0.000) 7.518 14.676 ( 4.641 -6.592 0.000) 8.062 14.883 ( -1.273 -9.114 0.000) 9.203 ======================= Grid point 7 (6/45) ======================= q-point: (-0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -4.669 6.005 0.000) 7.607 0.549 ( 4.669 6.005 0.000) 7.607 0.578 ( -0.671 10.143 0.000) 10.165 0.578 ( 0.671 10.143 0.000) 10.165 0.872 ( -4.380 10.159 0.000) 11.063 0.872 ( 4.380 10.159 0.000) 11.063 0.934 ( -8.183 0.063 0.000) 8.183 0.934 ( 8.183 0.063 0.000) 8.183 1.085 ( -3.207 9.230 0.000) 9.771 1.085 ( 3.207 9.230 0.000) 9.771 1.301 ( -7.029 0.553 0.000) 7.051 1.301 ( 7.029 0.553 0.000) 7.051 1.617 ( -5.556 -3.503 0.000) 6.568 1.617 ( 5.556 -3.503 0.000) 6.568 1.795 ( -1.003 -5.223 0.000) 5.318 1.795 ( 1.003 -5.223 0.000) 5.318 1.908 ( -1.617 -1.213 0.000) 2.021 1.908 ( 1.617 -1.213 0.000) 2.021 1.994 ( -1.376 2.477 0.000) 2.834 1.994 ( 1.376 2.477 0.000) 2.834 2.146 ( -1.541 2.587 0.000) 3.011 2.146 ( 1.541 2.587 0.000) 3.011 2.258 ( -2.137 -1.093 0.000) 2.401 2.258 ( 2.137 -1.093 0.000) 2.401 2.380 ( -0.201 -3.285 0.000) 3.291 2.380 ( 0.201 -3.285 0.000) 3.291 2.388 ( -0.399 -4.481 0.000) 4.499 2.388 ( 0.399 -4.481 0.000) 4.499 2.507 ( -0.568 5.453 0.000) 5.483 2.507 ( 0.568 5.453 0.000) 5.483 2.717 ( -1.042 -4.219 0.000) 4.346 2.717 ( 1.042 -4.219 0.000) 4.346 2.762 ( -0.791 1.296 0.000) 1.518 2.762 ( 0.791 1.296 0.000) 1.518 2.808 ( -4.284 8.584 0.000) 9.594 2.808 ( 4.284 8.584 0.000) 9.594 3.049 ( -0.540 11.019 0.000) 11.032 3.049 ( 0.540 11.019 0.000) 11.032 3.172 ( -1.090 -8.687 0.000) 8.755 3.172 ( 1.090 -8.687 0.000) 8.755 3.195 ( -1.993 -2.959 0.000) 3.567 3.195 ( 1.993 -2.959 0.000) 3.567 3.585 ( -1.365 1.510 0.000) 2.036 3.585 ( 1.365 1.510 0.000) 2.036 3.663 ( -0.441 -0.049 0.000) 0.443 3.663 ( 0.441 -0.049 0.000) 0.443 3.751 ( -3.155 1.701 0.000) 3.584 3.751 ( 3.155 1.701 0.000) 3.584 3.879 ( -13.544 2.370 0.000) 13.750 3.879 ( 13.544 2.370 0.000) 13.750 4.071 ( -0.241 -1.173 0.000) 1.198 4.071 ( 0.241 -1.173 0.000) 1.198 4.185 ( -0.204 -2.151 0.000) 2.161 4.185 ( 0.204 -2.151 0.000) 2.161 4.504 ( -5.072 0.554 0.000) 5.102 4.504 ( 5.072 0.554 0.000) 5.102 4.643 ( -3.439 -7.817 0.000) 8.541 4.643 ( 3.439 -7.817 0.000) 8.541 4.722 ( -11.113 -10.909 0.000) 15.573 4.722 ( 11.113 -10.909 0.000) 15.573 6.998 ( -6.607 31.477 0.000) 32.163 6.998 ( 6.607 31.477 0.000) 32.163 8.563 ( -0.423 7.273 0.000) 7.285 8.563 ( 0.423 7.273 0.000) 7.285 8.959 ( -0.869 0.358 0.000) 0.940 8.959 ( 0.869 0.358 0.000) 0.940 9.454 ( -0.575 5.027 0.000) 5.060 9.454 ( 0.575 5.027 0.000) 5.060 10.554 ( -1.760 -2.297 0.000) 2.894 10.554 ( 1.760 -2.297 0.000) 2.894 10.799 ( -6.176 -6.125 0.000) 8.698 10.799 ( 6.176 -6.125 0.000) 8.698 11.326 ( -2.578 9.941 0.000) 10.269 11.326 ( 2.578 9.941 0.000) 10.269 11.552 ( -17.818 25.576 0.000) 31.171 11.552 ( 17.818 25.576 0.000) 31.171 12.451 ( -6.850 3.840 0.000) 7.853 12.451 ( 6.850 3.840 0.000) 7.853 12.837 ( -3.299 -5.500 0.000) 6.414 12.837 ( 3.299 -5.500 0.000) 6.414 14.062 ( -4.712 -6.018 0.000) 7.644 14.062 ( 4.712 -6.018 0.000) 7.644 14.794 ( -5.769 -7.529 0.000) 9.485 14.794 ( 5.769 -7.529 0.000) 9.485 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 0.000 12.012 0.000) 12.012 0.451 ( 0.000 10.953 0.000) 10.953 0.880 ( 0.000 8.773 0.000) 8.773 0.923 ( 0.000 5.776 0.000) 5.776 0.989 ( 0.000 9.170 0.000) 9.170 1.077 ( 0.000 18.227 0.000) 18.227 1.121 ( 0.000 -0.735 0.000) 0.735 1.167 ( 0.000 17.244 0.000) 17.244 1.208 ( 0.000 1.402 0.000) 1.402 1.306 ( 0.000 8.488 0.000) 8.488 1.322 ( 0.000 1.759 0.000) 1.759 1.355 ( 0.000 1.278 0.000) 1.278 1.538 ( 0.000 -5.072 0.000) 5.072 1.587 ( 0.000 -7.262 0.000) 7.262 1.672 ( 0.000 2.760 0.000) 2.760 1.706 ( 0.000 -5.705 0.000) 5.705 1.853 ( 0.000 -2.547 0.000) 2.547 1.945 ( 0.000 -2.438 0.000) 2.438 2.007 ( 0.000 1.665 0.000) 1.665 2.095 ( 0.000 4.367 0.000) 4.367 2.130 ( 0.000 -7.671 0.000) 7.671 2.174 ( 0.000 1.247 0.000) 1.247 2.178 ( 0.000 -4.302 0.000) 4.302 2.296 ( 0.000 3.052 0.000) 3.052 2.307 ( 0.000 -1.807 0.000) 1.807 2.330 ( 0.000 2.727 0.000) 2.727 2.341 ( 0.000 1.314 0.000) 1.314 2.350 ( 0.000 -1.176 0.000) 1.176 2.551 ( 0.000 2.251 0.000) 2.251 2.564 ( 0.000 1.896 0.000) 1.896 2.634 ( 0.000 -4.612 0.000) 4.612 2.666 ( 0.000 2.611 0.000) 2.611 2.699 ( 0.000 -3.623 0.000) 3.623 2.719 ( 0.000 -2.476 0.000) 2.476 2.886 ( 0.000 7.725 0.000) 7.725 2.889 ( 0.000 -4.466 0.000) 4.466 2.966 ( 0.000 -2.728 0.000) 2.728 3.075 ( 0.000 -5.865 0.000) 5.865 3.135 ( 0.000 -2.392 0.000) 2.392 3.174 ( 0.000 8.319 0.000) 8.319 3.268 ( 0.000 -2.120 0.000) 2.120 3.283 ( 0.000 5.827 0.000) 5.827 3.376 ( 0.000 1.457 0.000) 1.457 3.504 ( 0.000 2.377 0.000) 2.377 3.607 ( 0.000 -3.036 0.000) 3.036 3.654 ( 0.000 1.363 0.000) 1.363 3.718 ( 0.000 3.834 0.000) 3.834 3.807 ( 0.000 2.241 0.000) 2.241 3.907 ( 0.000 5.256 0.000) 5.256 3.915 ( 0.000 1.266 0.000) 1.266 4.015 ( 0.000 -2.325 0.000) 2.325 4.028 ( 0.000 -2.695 0.000) 2.695 4.090 ( 0.000 -3.877 0.000) 3.877 4.165 ( 0.000 -1.370 0.000) 1.370 4.272 ( 0.000 0.615 0.000) 0.615 4.494 ( 0.000 0.472 0.000) 0.472 4.519 ( 0.000 -1.124 0.000) 1.124 4.586 ( 0.000 -6.201 0.000) 6.201 4.808 ( 0.000 1.078 0.000) 1.078 4.899 ( 0.000 -1.934 0.000) 1.934 7.488 ( 0.000 34.610 0.000) 34.610 7.907 ( 0.000 21.498 0.000) 21.498 8.709 ( 0.000 8.573 0.000) 8.573 8.726 ( 0.000 8.512 0.000) 8.512 8.960 ( 0.000 0.759 0.000) 0.759 8.999 ( 0.000 0.298 0.000) 0.298 9.593 ( 0.000 10.690 0.000) 10.690 9.607 ( 0.000 9.492 0.000) 9.492 9.960 ( 0.000 -14.046 0.000) 14.046 10.467 ( 0.000 -14.931 0.000) 14.931 10.756 ( 0.000 3.868 0.000) 3.868 10.829 ( 0.000 -2.180 0.000) 2.180 11.442 ( 0.000 6.533 0.000) 6.533 11.622 ( 0.000 16.547 0.000) 16.547 11.645 ( 0.000 31.047 0.000) 31.047 12.159 ( 0.000 -4.785 0.000) 4.785 12.401 ( 0.000 9.820 0.000) 9.820 12.613 ( 0.000 -6.796 0.000) 6.796 12.729 ( 0.000 -11.701 0.000) 11.701 13.766 ( 0.000 -9.402 0.000) 9.402 13.850 ( 0.000 3.230 0.000) 3.230 14.005 ( 0.000 -12.734 0.000) 12.734 14.448 ( 0.000 -12.304 0.000) 12.304 14.682 ( 0.000 -7.867 0.000) 7.867 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 7.576 9.088 0.000) 11.832 0.558 ( 8.575 7.831 0.000) 11.613 0.793 ( -6.682 5.400 0.000) 8.591 0.935 ( -5.404 8.347 0.000) 9.944 0.946 ( 1.370 8.504 0.000) 8.614 1.061 ( -4.469 1.507 0.000) 4.716 1.099 ( 2.316 16.454 0.000) 16.616 1.160 ( -0.635 14.128 0.000) 14.142 1.226 ( 1.853 1.197 0.000) 2.206 1.281 ( -1.337 9.910 0.000) 10.000 1.298 ( -1.588 5.126 0.000) 5.366 1.430 ( 5.700 0.628 0.000) 5.734 1.476 ( -5.949 -0.887 0.000) 6.014 1.591 ( -0.243 -5.584 0.000) 5.589 1.672 ( 0.436 -1.861 0.000) 1.912 1.713 ( 0.118 -5.657 0.000) 5.658 1.838 ( -0.680 -3.990 0.000) 4.048 1.955 ( -4.241 -0.343 0.000) 4.255 1.971 ( 3.104 0.290 0.000) 3.118 2.074 ( -0.817 1.573 0.000) 1.772 2.142 ( -0.873 -1.659 0.000) 1.874 2.172 ( 1.980 -3.226 0.000) 3.786 2.218 ( 1.499 -1.637 0.000) 2.220 2.255 ( -3.214 1.935 0.000) 3.752 2.314 ( 0.394 -0.450 0.000) 0.598 2.336 ( 1.030 0.576 0.000) 1.180 2.347 ( 0.666 0.355 0.000) 0.755 2.358 ( -0.072 -0.170 0.000) 0.184 2.571 ( 1.556 2.390 0.000) 2.851 2.602 ( 1.538 -2.363 0.000) 2.819 2.647 ( -1.291 -4.583 0.000) 4.761 2.659 ( -2.194 4.803 0.000) 5.280 2.725 ( 6.336 1.337 0.000) 6.475 2.767 ( 2.518 -1.889 0.000) 3.148 2.899 ( 1.132 5.122 0.000) 5.245 2.938 ( 2.942 -8.229 0.000) 8.739 2.985 ( 1.727 -1.900 0.000) 2.568 3.046 ( -2.074 -0.482 0.000) 2.129 3.142 ( 0.459 -3.144 0.000) 3.177 3.152 ( -2.084 3.556 0.000) 4.121 3.258 ( 1.025 7.370 0.000) 7.441 3.266 ( -1.384 6.996 0.000) 7.132 3.515 ( 8.082 -0.697 0.000) 8.112 3.539 ( 6.559 2.410 0.000) 6.987 3.608 ( 0.058 -1.996 0.000) 1.997 3.662 ( 0.497 0.951 0.000) 1.073 3.676 ( -1.295 2.739 0.000) 3.030 3.816 ( 0.674 2.912 0.000) 2.989 3.894 ( -0.341 4.838 0.000) 4.850 4.008 ( -0.531 -2.134 0.000) 2.199 4.028 ( 0.425 -2.677 0.000) 2.710 4.106 ( 10.230 -5.930 0.000) 11.824 4.107 ( 1.246 -3.784 0.000) 3.984 4.164 ( 2.659 -2.567 0.000) 3.696 4.201 ( -7.084 1.235 0.000) 7.191 4.474 ( -0.237 0.639 0.000) 0.682 4.560 ( -2.898 -7.019 0.000) 7.594 4.564 ( 2.916 -1.393 0.000) 3.232 4.688 ( -9.223 1.099 0.000) 9.288 4.816 ( -7.632 -2.817 0.000) 8.135 7.520 ( 3.098 34.380 0.000) 34.519 7.791 ( -8.609 27.358 0.000) 28.680 8.713 ( 0.359 8.515 0.000) 8.522 8.727 ( -0.064 8.375 0.000) 8.376 8.960 ( 0.112 0.746 0.000) 0.754 8.988 ( -0.891 0.420 0.000) 0.985 9.594 ( 0.140 10.485 0.000) 10.486 9.604 ( -0.236 9.610 0.000) 9.613 10.115 ( 11.564 -17.411 0.000) 20.901 10.443 ( -2.554 -15.976 0.000) 16.179 10.763 ( 0.682 3.308 0.000) 3.377 10.817 ( -1.164 -1.337 0.000) 1.772 11.471 ( 2.567 8.163 0.000) 8.557 11.599 ( -2.107 15.297 0.000) 15.441 11.743 ( 8.840 28.746 0.000) 30.075 12.112 ( -4.374 -0.366 0.000) 4.389 12.447 ( 5.104 11.660 0.000) 12.728 12.642 ( 2.301 -7.640 0.000) 7.979 12.719 ( -0.879 -11.058 0.000) 11.093 13.330 ( -35.605 22.523 0.000) 42.130 13.812 ( 2.736 -11.419 0.000) 11.742 13.974 ( -2.917 -12.279 0.000) 12.621 14.493 ( 4.035 -12.522 0.000) 13.156 14.688 ( -1.801 -10.959 0.000) 11.106 ======================= Grid point 12 (9/45) ======================= q-point: (-0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -8.712 5.786 0.000) 10.458 0.624 ( 8.712 5.786 0.000) 10.458 0.763 ( -9.807 5.784 0.000) 11.386 0.763 ( 9.807 5.784 0.000) 11.386 0.985 ( -2.519 5.780 0.000) 6.305 0.985 ( 2.519 5.780 0.000) 6.305 1.142 ( -1.169 14.756 0.000) 14.802 1.142 ( 1.169 14.756 0.000) 14.802 1.270 ( -0.863 8.318 0.000) 8.362 1.270 ( 0.863 8.318 0.000) 8.362 1.324 ( -6.921 2.158 0.000) 7.250 1.324 ( 6.921 2.158 0.000) 7.250 1.547 ( -4.227 -2.143 0.000) 4.740 1.547 ( 4.227 -2.143 0.000) 4.740 1.694 ( -1.483 -5.148 0.000) 5.357 1.694 ( 1.483 -5.148 0.000) 5.357 1.866 ( -3.333 -3.159 0.000) 4.592 1.866 ( 3.333 -3.159 0.000) 4.592 2.046 ( -2.558 2.436 0.000) 3.533 2.046 ( 2.558 2.436 0.000) 3.533 2.154 ( -2.374 -1.247 0.000) 2.681 2.154 ( 2.374 -1.247 0.000) 2.681 2.229 ( -0.407 -2.020 0.000) 2.061 2.229 ( 0.407 -2.020 0.000) 2.061 2.333 ( -1.368 1.327 0.000) 1.906 2.333 ( 1.368 1.327 0.000) 1.906 2.357 ( -0.533 -1.079 0.000) 1.203 2.357 ( 0.533 -1.079 0.000) 1.203 2.608 ( -2.010 0.597 0.000) 2.097 2.608 ( 2.010 0.597 0.000) 2.097 2.629 ( -0.993 -0.716 0.000) 1.224 2.629 ( 0.993 -0.716 0.000) 1.224 2.797 ( -0.380 1.599 0.000) 1.644 2.797 ( 0.380 1.599 0.000) 1.644 2.935 ( -2.158 -3.140 0.000) 3.810 2.935 ( 2.158 -3.140 0.000) 3.810 3.024 ( -1.229 0.489 0.000) 1.323 3.024 ( 1.229 0.489 0.000) 1.323 3.140 ( -0.681 -2.150 0.000) 2.255 3.140 ( 0.681 -2.150 0.000) 2.255 3.250 ( -0.446 9.602 0.000) 9.612 3.250 ( 0.446 9.602 0.000) 9.612 3.596 ( -1.719 -0.657 0.000) 1.840 3.596 ( 1.719 -0.657 0.000) 1.840 3.668 ( -0.055 1.357 0.000) 1.358 3.668 ( 0.055 1.357 0.000) 1.358 3.798 ( -6.433 2.873 0.000) 7.045 3.798 ( 6.433 2.873 0.000) 7.045 3.935 ( -7.944 2.958 0.000) 8.477 3.935 ( 7.944 2.958 0.000) 8.477 4.039 ( -1.969 -2.007 0.000) 2.811 4.039 ( 1.969 -2.007 0.000) 2.811 4.130 ( -0.800 -3.295 0.000) 3.391 4.130 ( 0.800 -3.295 0.000) 3.391 4.417 ( -11.445 -9.975 0.000) 15.182 4.417 ( 11.445 -9.975 0.000) 15.182 4.520 ( -5.317 0.968 0.000) 5.404 4.520 ( 5.317 0.968 0.000) 5.404 4.648 ( -5.839 -2.154 0.000) 6.224 4.648 ( 5.839 -2.154 0.000) 6.224 7.622 ( -6.518 32.813 0.000) 33.454 7.622 ( 6.518 32.813 0.000) 33.454 8.722 ( -0.391 8.397 0.000) 8.406 8.722 ( 0.391 8.397 0.000) 8.406 8.969 ( -0.756 0.622 0.000) 0.979 8.969 ( 0.756 0.622 0.000) 0.979 9.598 ( -0.245 10.022 0.000) 10.024 9.598 ( 0.245 10.022 0.000) 10.024 10.336 ( -7.963 -18.305 0.000) 19.962 10.336 ( 7.963 -18.305 0.000) 19.962 10.786 ( -1.448 1.264 0.000) 1.922 10.786 ( 1.448 1.264 0.000) 1.922 11.538 ( -3.349 11.872 0.000) 12.335 11.538 ( 3.349 11.872 0.000) 12.335 11.964 ( -9.780 15.101 0.000) 17.991 11.964 ( 9.780 15.101 0.000) 17.991 12.683 ( -6.994 4.450 0.000) 8.290 12.683 ( 6.994 4.450 0.000) 8.290 12.700 ( -11.654 8.262 0.000) 14.286 12.700 ( 11.654 8.262 0.000) 14.286 13.892 ( -4.323 -11.736 0.000) 12.506 13.892 ( 4.323 -11.736 0.000) 12.506 14.601 ( -5.489 -12.304 0.000) 13.473 14.601 ( 5.489 -12.304 0.000) 13.473 ======================= Grid point 15 (10/45) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 12.953 0.000) 12.953 0.650 ( 0.000 9.945 0.000) 9.945 1.041 ( 0.000 5.897 0.000) 5.897 1.057 ( 0.000 7.346 0.000) 7.346 1.098 ( 0.000 -0.098 0.000) 0.098 1.110 ( 0.000 2.310 0.000) 2.310 1.170 ( 0.000 -1.165 0.000) 1.165 1.257 ( 0.000 4.767 0.000) 4.767 1.360 ( 0.000 -1.889 0.000) 1.889 1.382 ( 0.000 3.193 0.000) 3.193 1.415 ( 0.000 -5.251 0.000) 5.251 1.466 ( 0.000 6.725 0.000) 6.725 1.505 ( 0.000 2.952 0.000) 2.952 1.603 ( 0.000 11.507 0.000) 11.507 1.606 ( 0.000 -1.488 0.000) 1.488 1.743 ( 0.000 4.462 0.000) 4.462 1.833 ( 0.000 3.428 0.000) 3.428 1.885 ( 0.000 -3.271 0.000) 3.271 2.037 ( 0.000 -2.346 0.000) 2.346 2.045 ( 0.000 2.326 0.000) 2.326 2.074 ( 0.000 -5.573 0.000) 5.573 2.175 ( 0.000 3.931 0.000) 3.931 2.184 ( 0.000 0.171 0.000) 0.171 2.287 ( 0.000 -2.900 0.000) 2.900 2.314 ( 0.000 1.300 0.000) 1.300 2.348 ( 0.000 -1.994 0.000) 1.994 2.352 ( 0.000 -0.350 0.000) 0.350 2.390 ( 0.000 2.775 0.000) 2.775 2.538 ( 0.000 -3.742 0.000) 3.742 2.564 ( 0.000 -7.662 0.000) 7.662 2.565 ( 0.000 -5.806 0.000) 5.806 2.568 ( 0.000 -2.364 0.000) 2.364 2.619 ( 0.000 2.951 0.000) 2.951 2.744 ( 0.000 -7.455 0.000) 7.455 2.823 ( 0.000 6.771 0.000) 6.771 2.918 ( 0.000 0.897 0.000) 0.897 3.045 ( 0.000 0.969 0.000) 0.969 3.059 ( 0.000 5.040 0.000) 5.040 3.064 ( 0.000 -3.367 0.000) 3.367 3.202 ( 0.000 -3.467 0.000) 3.467 3.311 ( 0.000 4.805 0.000) 4.805 3.393 ( 0.000 4.175 0.000) 4.175 3.407 ( 0.000 1.275 0.000) 1.275 3.531 ( 0.000 -4.181 0.000) 4.181 3.564 ( 0.000 4.323 0.000) 4.323 3.704 ( 0.000 4.008 0.000) 4.008 3.784 ( 0.000 2.460 0.000) 2.460 3.851 ( 0.000 2.138 0.000) 2.138 3.928 ( 0.000 -2.942 0.000) 2.942 3.933 ( 0.000 0.456 0.000) 0.456 3.968 ( 0.000 -2.414 0.000) 2.414 4.003 ( 0.000 -4.958 0.000) 4.958 4.027 ( 0.000 2.960 0.000) 2.960 4.137 ( 0.000 -1.478 0.000) 1.478 4.297 ( 0.000 1.925 0.000) 1.925 4.482 ( 0.000 -4.681 0.000) 4.681 4.505 ( 0.000 0.523 0.000) 0.523 4.506 ( 0.000 -0.227 0.000) 0.227 4.829 ( 0.000 1.063 0.000) 1.063 4.876 ( 0.000 -0.826 0.000) 0.826 8.167 ( 0.000 35.853 0.000) 35.853 8.366 ( 0.000 25.594 0.000) 25.594 8.853 ( 0.000 6.232 0.000) 6.232 8.866 ( 0.000 5.826 0.000) 5.826 8.974 ( 0.000 0.537 0.000) 0.537 9.004 ( 0.000 0.077 0.000) 0.077 9.660 ( 0.000 -17.443 0.000) 17.443 9.833 ( 0.000 14.173 0.000) 14.173 9.843 ( 0.000 15.314 0.000) 15.314 10.058 ( 0.000 -26.353 0.000) 26.353 10.727 ( 0.000 -7.709 0.000) 7.709 10.737 ( 0.000 -9.011 0.000) 9.011 11.592 ( 0.000 9.542 0.000) 9.542 11.927 ( 0.000 11.293 0.000) 11.293 12.180 ( 0.000 16.330 0.000) 16.330 12.209 ( 0.000 14.394 0.000) 14.394 12.460 ( 0.000 -9.059 0.000) 9.059 12.541 ( 0.000 -0.182 0.000) 0.182 12.725 ( 0.000 23.201 0.000) 23.201 13.495 ( 0.000 -17.628 0.000) 17.628 13.719 ( 0.000 -17.184 0.000) 17.184 13.966 ( 0.000 7.470 0.000) 7.470 14.151 ( 0.000 -18.812 0.000) 18.812 14.510 ( 0.000 -9.872 0.000) 9.872 ======================= Grid point 16 (11/45) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 4.646 11.485 0.000) 12.389 0.709 ( 5.080 8.054 0.000) 9.523 0.923 ( -6.805 7.522 0.000) 10.143 1.008 ( -6.431 1.671 0.000) 6.644 1.098 ( 0.599 5.497 0.000) 5.529 1.119 ( -0.583 2.975 0.000) 3.031 1.201 ( 2.568 -1.997 0.000) 3.253 1.288 ( 3.234 5.615 0.000) 6.480 1.333 ( -2.402 -2.927 0.000) 3.786 1.374 ( 0.007 4.579 0.000) 4.579 1.415 ( -0.450 -3.120 0.000) 3.152 1.438 ( -2.188 6.606 0.000) 6.959 1.561 ( 4.159 2.933 0.000) 5.089 1.606 ( 0.089 -0.941 0.000) 0.946 1.617 ( 0.879 9.659 0.000) 9.699 1.688 ( -4.259 3.358 0.000) 5.423 1.767 ( -2.327 -1.474 0.000) 2.755 1.933 ( -6.287 -1.678 0.000) 6.507 1.987 ( 6.568 1.947 0.000) 6.850 2.078 ( 0.283 -4.243 0.000) 4.252 2.080 ( 0.460 0.866 0.000) 0.981 2.192 ( 0.867 2.931 0.000) 3.057 2.197 ( 1.095 -0.237 0.000) 1.120 2.265 ( -3.788 -1.502 0.000) 4.075 2.315 ( 1.006 -2.173 0.000) 2.394 2.320 ( 0.483 0.480 0.000) 0.681 2.371 ( -0.661 2.172 0.000) 2.271 2.380 ( 0.163 0.255 0.000) 0.302 2.527 ( -0.872 -5.403 0.000) 5.473 2.533 ( -0.436 -3.301 0.000) 3.330 2.599 ( 2.428 -2.970 0.000) 3.836 2.629 ( 2.640 -8.088 0.000) 8.508 2.743 ( 5.268 -0.758 0.000) 5.322 2.791 ( 5.009 -2.717 0.000) 5.698 2.796 ( -1.781 5.673 0.000) 5.946 2.919 ( -0.228 1.679 0.000) 1.695 3.044 ( 0.006 0.719 0.000) 0.719 3.053 ( -0.335 -0.728 0.000) 0.802 3.095 ( 2.344 1.992 0.000) 3.076 3.180 ( -1.453 -0.985 0.000) 1.755 3.392 ( 0.092 5.125 0.000) 5.126 3.392 ( 5.190 6.059 0.000) 7.978 3.503 ( 6.031 -0.207 0.000) 6.035 3.550 ( 1.579 -3.228 0.000) 3.593 3.605 ( 6.544 3.974 0.000) 7.656 3.706 ( 0.301 3.524 0.000) 3.537 3.747 ( -1.721 4.060 0.000) 4.410 3.870 ( 1.343 2.517 0.000) 2.853 3.924 ( 0.497 -2.759 0.000) 2.803 3.957 ( -0.604 -3.219 0.000) 3.275 3.992 ( 1.862 -1.689 0.000) 2.514 4.026 ( 1.508 -4.148 0.000) 4.413 4.035 ( 3.024 -0.097 0.000) 3.026 4.127 ( 0.015 -1.631 0.000) 1.631 4.240 ( -5.963 2.589 0.000) 6.501 4.446 ( -4.012 -4.969 0.000) 6.387 4.490 ( 0.239 0.992 0.000) 1.021 4.542 ( 2.126 -0.941 0.000) 2.325 4.710 ( -9.324 1.149 0.000) 9.395 4.777 ( -8.481 -1.575 0.000) 8.626 8.188 ( 1.957 35.032 0.000) 35.087 8.323 ( -3.433 28.239 0.000) 28.446 8.855 ( 0.178 6.083 0.000) 6.085 8.865 ( -0.166 5.738 0.000) 5.740 8.973 ( 0.043 0.504 0.000) 0.506 8.995 ( -0.720 0.171 0.000) 0.740 9.749 ( 6.850 -18.105 0.000) 19.357 9.839 ( -0.338 14.736 0.000) 14.740 9.840 ( 0.937 12.184 0.000) 12.220 10.030 ( -2.823 -25.632 0.000) 25.787 10.727 ( 0.061 -7.839 0.000) 7.839 10.734 ( -0.206 -8.773 0.000) 8.776 11.637 ( 3.986 9.701 0.000) 10.488 11.869 ( -4.881 10.773 0.000) 11.827 12.220 ( 2.714 14.417 0.000) 14.670 12.227 ( 1.402 14.468 0.000) 14.535 12.481 ( 1.590 -8.177 0.000) 8.330 12.535 ( -0.702 -1.197 0.000) 1.388 12.820 ( 9.949 25.312 0.000) 27.197 13.521 ( 1.549 -15.930 0.000) 16.005 13.693 ( -2.553 -17.099 0.000) 17.289 13.697 ( -21.092 14.104 0.000) 25.373 14.200 ( 4.605 -18.087 0.000) 18.664 14.466 ( -4.497 -12.237 0.000) 13.037 ======================= Grid point 17 (12/45) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -6.064 8.657 0.000) 10.569 0.768 ( 6.064 8.657 0.000) 10.569 0.855 ( -6.804 5.087 0.000) 8.495 0.855 ( 6.804 5.087 0.000) 8.495 1.104 ( -0.455 4.747 0.000) 4.769 1.104 ( 0.455 4.747 0.000) 4.769 1.267 ( -3.442 -2.850 0.000) 4.468 1.267 ( 3.442 -2.850 0.000) 4.468 1.375 ( -3.670 1.944 0.000) 4.153 1.375 ( 3.670 1.944 0.000) 4.153 1.393 ( -1.701 6.081 0.000) 6.315 1.393 ( 1.701 6.081 0.000) 6.315 1.613 ( -1.949 -1.848 0.000) 2.685 1.613 ( 1.949 -1.848 0.000) 2.685 1.625 ( -0.505 8.880 0.000) 8.894 1.625 ( 0.505 8.880 0.000) 8.894 1.799 ( -5.289 -3.127 0.000) 6.144 1.799 ( 5.289 -3.127 0.000) 6.144 2.080 ( -0.356 0.094 0.000) 0.368 2.080 ( 0.356 0.094 0.000) 0.368 2.135 ( -6.095 0.352 0.000) 6.105 2.135 ( 6.095 0.352 0.000) 6.105 2.218 ( -0.677 0.642 0.000) 0.933 2.218 ( 0.677 0.642 0.000) 0.933 2.329 ( -0.037 -1.227 0.000) 1.227 2.329 ( 0.037 -1.227 0.000) 1.227 2.371 ( -0.530 1.355 0.000) 1.455 2.371 ( 0.530 1.355 0.000) 1.455 2.523 ( -0.304 -4.498 0.000) 4.509 2.523 ( 0.304 -4.498 0.000) 4.509 2.644 ( -1.277 -5.930 0.000) 6.066 2.644 ( 1.277 -5.930 0.000) 6.066 2.778 ( -0.130 1.163 0.000) 1.171 2.778 ( 0.130 1.163 0.000) 1.171 2.892 ( -2.762 1.370 0.000) 3.083 2.892 ( 2.762 1.370 0.000) 3.083 3.047 ( -0.222 -0.429 0.000) 0.483 3.047 ( 0.222 -0.429 0.000) 0.483 3.145 ( -2.023 1.068 0.000) 2.288 3.145 ( 2.023 1.068 0.000) 2.288 3.409 ( -1.489 7.004 0.000) 7.161 3.409 ( 1.489 7.004 0.000) 7.161 3.575 ( -0.198 -0.969 0.000) 0.989 3.575 ( 0.198 -0.969 0.000) 0.989 3.715 ( -0.209 3.116 0.000) 3.123 3.715 ( 0.209 3.116 0.000) 3.123 3.855 ( -6.849 3.120 0.000) 7.526 3.855 ( 6.849 3.120 0.000) 7.526 3.942 ( -1.080 -3.040 0.000) 3.226 3.942 ( 1.080 -3.040 0.000) 3.226 4.024 ( -4.704 0.101 0.000) 4.705 4.024 ( 4.704 0.101 0.000) 4.705 4.078 ( -1.729 -0.933 0.000) 1.965 4.078 ( 1.729 -0.933 0.000) 1.965 4.274 ( -11.566 -5.605 0.000) 12.853 4.274 ( 11.566 -5.605 0.000) 12.853 4.540 ( -5.184 1.069 0.000) 5.293 4.540 ( 5.184 1.069 0.000) 5.293 4.611 ( -5.181 -1.719 0.000) 5.459 4.611 ( 5.181 -1.719 0.000) 5.459 8.246 ( -3.395 32.425 0.000) 32.603 8.246 ( 3.395 32.425 0.000) 32.603 8.860 ( -0.251 5.810 0.000) 5.815 8.860 ( 0.251 5.810 0.000) 5.815 8.979 ( -0.588 0.359 0.000) 0.689 8.979 ( 0.588 0.359 0.000) 0.689 9.829 ( -0.830 11.346 0.000) 11.376 9.829 ( 0.830 11.346 0.000) 11.376 9.931 ( -6.288 -20.879 0.000) 21.805 9.931 ( 6.288 -20.879 0.000) 21.805 10.730 ( -0.173 -8.243 0.000) 8.245 10.730 ( 0.173 -8.243 0.000) 8.245 11.747 ( -6.006 10.122 0.000) 11.770 11.747 ( 6.006 10.122 0.000) 11.770 12.250 ( -0.179 13.872 0.000) 13.873 12.250 ( 0.179 13.872 0.000) 13.873 12.513 ( -1.299 -5.303 0.000) 5.460 12.513 ( 1.299 -5.303 0.000) 5.460 13.171 ( -22.266 24.942 0.000) 33.435 13.171 ( 22.266 24.942 0.000) 33.435 13.616 ( -4.091 -16.988 0.000) 17.474 13.616 ( 4.091 -16.988 0.000) 17.474 14.333 ( -7.202 -15.672 0.000) 17.248 14.333 ( 7.202 -15.672 0.000) 17.248 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 9.211 0.000) 9.211 0.833 ( 0.000 12.022 0.000) 12.022 0.995 ( 0.000 -7.322 0.000) 7.322 1.037 ( 0.000 -8.664 0.000) 8.664 1.138 ( 0.000 4.256 0.000) 4.256 1.178 ( 0.000 5.142 0.000) 5.142 1.225 ( 0.000 2.001 0.000) 2.001 1.249 ( 0.000 -6.843 0.000) 6.843 1.389 ( 0.000 8.068 0.000) 8.068 1.399 ( 0.000 1.817 0.000) 1.817 1.419 ( 0.000 0.358 0.000) 0.358 1.458 ( 0.000 -0.794 0.000) 0.794 1.518 ( 0.000 -1.555 0.000) 1.555 1.552 ( 0.000 -5.976 0.000) 5.976 1.820 ( 0.000 7.040 0.000) 7.040 1.828 ( 0.000 3.725 0.000) 3.725 1.866 ( 0.000 2.319 0.000) 2.319 1.944 ( 0.000 -3.014 0.000) 3.014 2.034 ( 0.000 8.349 0.000) 8.349 2.036 ( 0.000 3.164 0.000) 3.164 2.092 ( 0.000 1.793 0.000) 1.793 2.166 ( 0.000 -3.146 0.000) 3.146 2.214 ( 0.000 -4.160 0.000) 4.160 2.227 ( 0.000 -6.803 0.000) 6.803 2.247 ( 0.000 2.187 0.000) 2.187 2.310 ( 0.000 -3.316 0.000) 3.316 2.348 ( 0.000 2.642 0.000) 2.642 2.426 ( 0.000 -0.253 0.000) 0.253 2.453 ( 0.000 -5.646 0.000) 5.646 2.475 ( 0.000 -2.702 0.000) 2.702 2.491 ( 0.000 -0.685 0.000) 0.685 2.499 ( 0.000 -1.416 0.000) 1.416 2.667 ( 0.000 1.700 0.000) 1.700 2.684 ( 0.000 -0.509 0.000) 0.509 2.927 ( 0.000 2.932 0.000) 2.932 2.937 ( 0.000 0.767 0.000) 0.767 3.037 ( 0.000 1.444 0.000) 1.444 3.077 ( 0.000 2.253 0.000) 2.253 3.089 ( 0.000 -1.782 0.000) 1.782 3.132 ( 0.000 -3.441 0.000) 3.441 3.380 ( 0.000 2.615 0.000) 2.615 3.413 ( 0.000 -0.710 0.000) 0.710 3.442 ( 0.000 1.484 0.000) 1.484 3.470 ( 0.000 -2.010 0.000) 2.010 3.665 ( 0.000 5.821 0.000) 5.821 3.769 ( 0.000 -4.299 0.000) 4.299 3.798 ( 0.000 5.380 0.000) 5.380 3.882 ( 0.000 -0.131 0.000) 0.131 3.902 ( 0.000 1.036 0.000) 1.036 3.911 ( 0.000 -3.425 0.000) 3.425 3.927 ( 0.000 -1.932 0.000) 1.932 3.928 ( 0.000 -0.982 0.000) 0.982 4.078 ( 0.000 2.052 0.000) 2.052 4.109 ( 0.000 -1.425 0.000) 1.425 4.343 ( 0.000 2.818 0.000) 2.818 4.404 ( 0.000 -3.583 0.000) 3.583 4.508 ( 0.000 0.267 0.000) 0.267 4.511 ( 0.000 0.038 0.000) 0.038 4.847 ( 0.000 0.851 0.000) 0.851 4.862 ( 0.000 -0.693 0.000) 0.693 8.835 ( 0.000 31.842 0.000) 31.842 8.852 ( 0.000 24.649 0.000) 24.649 8.943 ( 0.000 3.166 0.000) 3.166 8.946 ( 0.000 2.675 0.000) 2.675 8.975 ( 0.000 -0.521 0.000) 0.521 9.005 ( 0.000 1.810 0.000) 1.810 9.292 ( 0.000 -21.136 0.000) 21.136 9.496 ( 0.000 -31.771 0.000) 31.771 10.141 ( 0.000 17.666 0.000) 17.666 10.163 ( 0.000 17.616 0.000) 17.616 10.480 ( 0.000 -16.707 0.000) 16.707 10.491 ( 0.000 -15.884 0.000) 15.884 11.811 ( 0.000 13.161 0.000) 13.161 12.079 ( 0.000 -14.021 0.000) 14.021 12.092 ( 0.000 8.757 0.000) 8.757 12.275 ( 0.000 -9.988 0.000) 9.988 12.632 ( 0.000 25.388 0.000) 25.388 12.902 ( 0.000 25.154 0.000) 25.154 13.104 ( 0.000 -23.093 0.000) 23.093 13.225 ( 0.000 27.559 0.000) 27.559 13.350 ( 0.000 -21.374 0.000) 21.374 13.733 ( 0.000 -24.709 0.000) 24.709 14.127 ( 0.000 9.295 0.000) 9.295 14.315 ( 0.000 -10.254 0.000) 10.254 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.25 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 2.658 10.866 0.000) 11.186 0.865 ( 2.875 8.154 0.000) 8.646 0.997 ( -0.454 -3.644 0.000) 3.672 1.025 ( -1.777 -3.576 0.000) 3.993 1.119 ( -0.961 1.309 0.000) 1.623 1.129 ( -2.583 3.819 0.000) 4.610 1.198 ( -1.865 -0.919 0.000) 2.079 1.218 ( -2.444 -6.974 0.000) 7.390 1.398 ( 0.096 2.164 0.000) 2.166 1.415 ( 0.310 5.686 0.000) 5.694 1.428 ( 0.676 -0.099 0.000) 0.683 1.478 ( -1.082 -1.520 0.000) 1.866 1.519 ( 3.833 0.572 0.000) 3.876 1.589 ( 3.956 -4.238 0.000) 5.798 1.767 ( -5.215 4.388 0.000) 6.816 1.800 ( -2.072 4.025 0.000) 4.527 1.844 ( -1.023 6.451 0.000) 6.531 1.930 ( -6.254 4.368 0.000) 7.628 1.964 ( 1.522 -5.718 0.000) 5.917 2.066 ( -3.127 -5.075 0.000) 5.961 2.096 ( 4.846 6.651 0.000) 8.229 2.187 ( 1.925 -1.866 0.000) 2.681 2.219 ( 0.622 0.443 0.000) 0.764 2.258 ( 0.872 1.345 0.000) 1.603 2.271 ( 2.136 -0.711 0.000) 2.251 2.338 ( -0.627 2.004 0.000) 2.100 2.343 ( 1.843 -4.065 0.000) 4.464 2.398 ( -1.304 -0.782 0.000) 1.521 2.468 ( -0.427 -4.167 0.000) 4.189 2.475 ( -1.025 -0.034 0.000) 1.026 2.480 ( 1.113 -3.700 0.000) 3.864 2.509 ( 0.360 -3.738 0.000) 3.755 2.760 ( 5.441 1.975 0.000) 5.788 2.785 ( 7.200 -0.439 0.000) 7.214 2.889 ( -2.237 3.695 0.000) 4.320 2.936 ( -0.968 -0.947 0.000) 1.354 3.049 ( 0.919 2.342 0.000) 2.516 3.075 ( -0.210 2.538 0.000) 2.546 3.105 ( 1.206 -2.016 0.000) 2.349 3.134 ( -0.005 -3.232 0.000) 3.232 3.462 ( 1.890 2.521 0.000) 3.150 3.476 ( 7.075 2.667 0.000) 7.561 3.501 ( 2.697 -1.962 0.000) 3.335 3.502 ( 6.438 -0.300 0.000) 6.445 3.691 ( 3.758 5.105 0.000) 6.339 3.781 ( 1.861 -2.687 0.000) 3.268 3.788 ( -0.495 4.764 0.000) 4.789 3.878 ( -0.760 -4.231 0.000) 4.298 3.881 ( -1.008 1.211 0.000) 1.576 3.917 ( 1.482 1.830 0.000) 2.355 3.937 ( 1.260 -3.352 0.000) 3.581 3.961 ( 1.946 -2.694 0.000) 3.323 4.068 ( -0.621 1.932 0.000) 2.030 4.099 ( -0.371 -1.436 0.000) 1.483 4.296 ( -5.036 3.254 0.000) 5.996 4.363 ( -4.461 -3.816 0.000) 5.870 4.509 ( 0.686 0.966 0.000) 1.185 4.526 ( 1.268 -0.811 0.000) 1.505 4.731 ( -9.373 1.059 0.000) 9.433 4.752 ( -9.130 -1.164 0.000) 9.204 8.838 ( 0.318 30.683 0.000) 30.685 8.852 ( -0.072 26.472 0.000) 26.472 8.943 ( 0.000 3.289 0.000) 3.289 8.944 ( -0.121 2.827 0.000) 2.830 8.974 ( 0.018 -0.408 0.000) 0.409 8.997 ( -0.667 1.802 0.000) 1.922 9.336 ( 3.709 -23.508 0.000) 23.799 9.479 ( -1.690 -30.792 0.000) 30.838 10.145 ( 0.282 17.619 0.000) 17.621 10.160 ( -0.298 17.581 0.000) 17.584 10.482 ( 0.105 -16.575 0.000) 16.575 10.488 ( -0.174 -15.997 0.000) 15.998 11.853 ( 3.743 12.860 0.000) 13.394 12.052 ( -3.618 9.854 0.000) 10.497 12.113 ( 2.967 -13.598 0.000) 13.918 12.250 ( -2.231 -10.158 0.000) 10.400 12.680 ( 4.097 24.227 0.000) 24.571 12.872 ( -2.913 24.637 0.000) 24.808 13.140 ( 3.318 -22.712 0.000) 22.954 13.314 ( 0.394 -5.020 0.000) 5.035 13.336 ( 6.536 9.819 0.000) 11.795 13.805 ( 6.843 -23.046 0.000) 24.040 13.968 ( -13.685 13.720 0.000) 19.378 14.224 ( -8.212 -13.092 0.000) 15.454 ======================= Grid point 22 (15/45) ======================= q-point: (-0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -0.726 6.950 0.000) 6.988 0.925 ( 0.726 6.950 0.000) 6.988 0.965 ( -1.136 4.891 0.000) 5.021 0.965 ( 1.136 4.891 0.000) 5.021 1.115 ( -0.133 -1.916 0.000) 1.921 1.115 ( 0.133 -1.916 0.000) 1.921 1.175 ( -0.598 -5.813 0.000) 5.843 1.175 ( 0.598 -5.813 0.000) 5.843 1.406 ( -0.633 2.377 0.000) 2.460 1.406 ( 0.633 2.377 0.000) 2.460 1.446 ( -1.149 -0.553 0.000) 1.275 1.446 ( 1.149 -0.553 0.000) 1.275 1.637 ( -6.316 3.787 0.000) 7.364 1.637 ( 6.316 3.787 0.000) 7.364 1.709 ( -6.253 -2.667 0.000) 6.798 1.709 ( 6.253 -2.667 0.000) 6.798 1.845 ( -1.461 8.900 0.000) 9.020 1.845 ( 1.461 8.900 0.000) 9.020 2.005 ( -2.400 -6.934 0.000) 7.337 2.005 ( 2.400 -6.934 0.000) 7.337 2.194 ( -3.252 4.108 0.000) 5.240 2.194 ( 3.252 4.108 0.000) 5.240 2.238 ( -2.425 0.232 0.000) 2.436 2.238 ( 2.425 0.232 0.000) 2.436 2.316 ( -1.664 1.023 0.000) 1.953 2.316 ( 1.664 1.023 0.000) 1.953 2.374 ( -1.198 -2.196 0.000) 2.501 2.374 ( 1.198 -2.196 0.000) 2.501 2.459 ( -0.195 -1.095 0.000) 1.112 2.459 ( 0.195 -1.095 0.000) 1.112 2.504 ( -0.818 -5.609 0.000) 5.668 2.504 ( 0.818 -5.609 0.000) 5.668 2.842 ( -2.507 3.652 0.000) 4.430 2.842 ( 2.507 3.652 0.000) 4.430 2.895 ( -3.079 -1.564 0.000) 3.454 2.895 ( 3.079 -1.564 0.000) 3.454 3.067 ( -0.619 2.773 0.000) 2.841 3.067 ( 0.619 2.773 0.000) 2.841 3.127 ( -0.665 -2.724 0.000) 2.804 3.127 ( 0.665 -2.724 0.000) 2.804 3.514 ( -2.255 3.925 0.000) 4.527 3.514 ( 2.255 3.925 0.000) 4.527 3.560 ( -1.634 -1.098 0.000) 1.969 3.560 ( 1.634 -1.098 0.000) 1.969 3.779 ( -1.004 3.675 0.000) 3.810 3.779 ( 1.004 3.675 0.000) 3.810 3.858 ( -1.747 -4.367 0.000) 4.703 3.858 ( 1.747 -4.367 0.000) 4.703 3.922 ( -3.287 3.202 0.000) 4.588 3.922 ( 3.287 3.202 0.000) 4.588 3.985 ( -0.675 -3.105 0.000) 3.177 3.985 ( 0.675 -3.105 0.000) 3.177 4.116 ( -8.395 3.355 0.000) 9.041 4.116 ( 8.395 3.355 0.000) 9.041 4.186 ( -10.330 -3.953 0.000) 11.061 4.186 ( 10.330 -3.953 0.000) 11.061 4.560 ( -4.965 1.065 0.000) 5.078 4.560 ( 4.965 1.065 0.000) 5.078 4.582 ( -4.905 -1.286 0.000) 5.071 4.582 ( 4.905 -1.286 0.000) 5.071 8.847 ( -0.419 28.748 0.000) 28.751 8.847 ( 0.419 28.748 0.000) 28.751 8.943 ( -0.013 3.301 0.000) 3.301 8.943 ( 0.013 3.301 0.000) 3.301 8.981 ( -0.654 0.767 0.000) 1.008 8.981 ( 0.654 0.767 0.000) 1.008 9.421 ( -3.686 -27.801 0.000) 28.044 9.421 ( 3.686 -27.801 0.000) 28.044 10.152 ( -0.382 17.556 0.000) 17.560 10.152 ( 0.382 17.556 0.000) 17.560 10.485 ( -0.175 -16.276 0.000) 16.277 10.485 ( 0.175 -16.276 0.000) 16.277 11.953 ( -5.206 11.746 0.000) 12.848 11.953 ( 5.206 11.746 0.000) 12.848 12.187 ( -3.521 -11.965 0.000) 12.472 12.187 ( 3.521 -11.965 0.000) 12.472 12.783 ( -5.053 23.853 0.000) 24.382 12.783 ( 5.053 23.853 0.000) 24.382 13.232 ( -4.808 -21.847 0.000) 22.370 13.232 ( 4.808 -21.847 0.000) 22.370 13.625 ( -16.654 21.288 0.000) 27.029 13.625 ( 16.654 21.288 0.000) 27.029 14.006 ( -11.071 -18.546 0.000) 21.600 14.006 ( 11.071 -18.546 0.000) 21.600 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.176 ( 0.000 0.000 8.115) 8.115 0.287 ( 0.000 0.000 13.394) 13.394 0.405 ( 0.000 0.000 17.093) 17.093 0.499 ( 0.000 0.000 -1.236) 1.236 0.701 ( 0.000 0.000 1.189) 1.189 0.798 ( 0.000 0.000 -4.958) 4.958 0.898 ( 0.000 0.000 0.313) 0.313 0.975 ( 0.000 0.000 0.358) 0.358 1.006 ( 0.000 0.000 -1.666) 1.666 1.187 ( 0.000 0.000 -12.064) 12.064 1.331 ( 0.000 0.000 4.054) 4.054 1.524 ( 0.000 0.000 2.263) 2.263 1.641 ( 0.000 0.000 2.368) 2.368 1.646 ( 0.000 0.000 1.124) 1.124 1.828 ( 0.000 0.000 0.800) 0.800 1.864 ( 0.000 0.000 0.262) 0.262 1.877 ( 0.000 0.000 -0.072) 0.072 1.967 ( 0.000 0.000 0.751) 0.751 1.988 ( 0.000 0.000 0.262) 0.262 2.025 ( 0.000 0.000 0.456) 0.456 2.063 ( 0.000 0.000 -2.410) 2.410 2.118 ( 0.000 0.000 -1.651) 1.651 2.230 ( 0.000 0.000 2.690) 2.690 2.322 ( 0.000 0.000 -0.796) 0.796 2.366 ( 0.000 0.000 -0.638) 0.638 2.387 ( 0.000 0.000 -1.269) 1.269 2.409 ( 0.000 0.000 0.911) 0.911 2.413 ( 0.000 0.000 -1.248) 1.248 2.430 ( 0.000 0.000 1.272) 1.272 2.456 ( 0.000 0.000 0.044) 0.044 2.516 ( 0.000 0.000 -1.159) 1.159 2.525 ( 0.000 0.000 -1.007) 1.007 2.652 ( 0.000 0.000 0.066) 0.066 2.791 ( 0.000 0.000 0.430) 0.430 2.829 ( 0.000 0.000 -0.377) 0.377 2.852 ( 0.000 0.000 -2.567) 2.567 2.870 ( 0.000 0.000 6.223) 6.223 3.028 ( 0.000 0.000 3.866) 3.866 3.188 ( 0.000 0.000 8.312) 8.312 3.216 ( 0.000 0.000 -4.681) 4.681 3.315 ( 0.000 0.000 2.827) 2.827 3.329 ( 0.000 0.000 -2.266) 2.266 3.518 ( 0.000 0.000 0.333) 0.333 3.562 ( 0.000 0.000 -0.122) 0.122 3.585 ( 0.000 0.000 -0.745) 0.745 3.632 ( 0.000 0.000 0.815) 0.815 3.644 ( 0.000 0.000 0.660) 0.660 3.692 ( 0.000 0.000 -4.285) 4.285 3.721 ( 0.000 0.000 0.409) 0.409 3.780 ( 0.000 0.000 -0.640) 0.640 4.085 ( 0.000 0.000 1.450) 1.450 4.111 ( 0.000 0.000 2.355) 2.355 4.179 ( 0.000 0.000 -1.355) 1.355 4.262 ( 0.000 0.000 -1.148) 1.148 4.399 ( 0.000 0.000 4.190) 4.190 4.485 ( 0.000 0.000 -0.123) 0.123 4.520 ( 0.000 0.000 -2.368) 2.368 4.768 ( 0.000 0.000 0.399) 0.399 5.021 ( 0.000 0.000 -0.772) 0.772 5.303 ( 0.000 0.000 -3.708) 3.708 6.606 ( 0.000 0.000 0.141) 0.141 6.615 ( 0.000 0.000 -0.046) 0.046 8.477 ( 0.000 0.000 0.112) 0.112 8.492 ( 0.000 0.000 -0.213) 0.213 8.937 ( 0.000 0.000 -0.561) 0.561 8.967 ( 0.000 0.000 -2.060) 2.060 9.397 ( 0.000 0.000 0.731) 0.731 9.426 ( 0.000 0.000 0.078) 0.078 10.403 ( 0.000 0.000 8.589) 8.589 10.540 ( 0.000 0.000 -0.338) 0.338 10.541 ( 0.000 0.000 -0.346) 0.346 10.911 ( 0.000 0.000 0.119) 0.119 10.914 ( 0.000 0.000 0.048) 0.048 11.286 ( 0.000 0.000 -0.019) 0.019 11.292 ( 0.000 0.000 -0.149) 0.149 11.449 ( 0.000 0.000 -17.218) 17.218 12.411 ( 0.000 0.000 7.264) 7.264 12.776 ( 0.000 0.000 1.284) 1.284 12.980 ( 0.000 0.000 0.004) 0.004 13.172 ( 0.000 0.000 -6.395) 6.395 14.089 ( 0.000 0.000 7.934) 7.934 14.342 ( 0.000 0.000 6.474) 6.474 14.637 ( 0.000 0.000 -4.233) 4.233 14.790 ( 0.000 0.000 -4.814) 4.814 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.157 ( 8.116 0.000 0.973) 8.174 0.250 ( 5.639 0.000 5.041) 7.564 0.466 ( -3.037 0.000 -0.299) 3.052 0.689 ( -2.828 0.000 -0.655) 2.903 0.702 ( 15.457 0.000 13.689) 20.647 0.786 ( -0.963 0.000 -4.465) 4.567 0.831 ( -8.344 0.000 -6.832) 10.784 0.908 ( 1.003 0.000 -0.191) 1.021 0.985 ( -1.804 0.000 -1.519) 2.358 1.208 ( -3.636 0.000 -2.927) 4.668 1.294 ( -0.167 0.000 4.559) 4.562 1.498 ( -5.203 0.000 1.007) 5.299 1.553 ( 1.098 0.000 3.172) 3.357 1.696 ( -0.164 0.000 -0.356) 0.392 1.847 ( 1.913 0.000 1.033) 2.174 1.866 ( 0.212 0.000 0.255) 0.331 1.876 ( -0.111 0.000 0.018) 0.113 1.974 ( 0.584 0.000 0.580) 0.823 1.985 ( -2.727 0.000 1.781) 3.257 1.988 ( -0.004 0.000 0.268) 0.268 2.064 ( 0.355 0.000 -1.978) 2.010 2.109 ( -1.337 0.000 -1.491) 2.003 2.228 ( 1.967 0.000 0.650) 2.072 2.366 ( 0.212 0.000 -0.354) 0.412 2.375 ( -2.879 0.000 0.653) 2.952 2.392 ( -0.234 0.000 -0.421) 0.482 2.412 ( 0.660 0.000 0.026) 0.660 2.450 ( -0.561 0.000 -0.121) 0.574 2.451 ( 1.427 0.000 -2.861) 3.197 2.460 ( 1.123 0.000 0.095) 1.127 2.532 ( 3.363 0.000 -2.966) 4.484 2.560 ( 2.708 0.000 -4.478) 5.233 2.739 ( 6.624 0.000 -0.921) 6.688 2.796 ( 0.417 0.000 0.275) 0.499 2.823 ( -0.561 0.000 -0.299) 0.636 2.861 ( -0.013 0.000 1.449) 1.449 2.915 ( 3.624 0.000 4.305) 5.627 3.068 ( -2.208 0.000 9.437) 9.692 3.155 ( 1.417 0.000 8.183) 8.305 3.203 ( -1.556 0.000 -2.653) 3.075 3.244 ( 3.343 0.000 2.211) 4.008 3.438 ( -0.881 0.000 4.353) 4.442 3.527 ( 11.510 0.000 0.050) 11.511 3.559 ( 0.072 0.000 0.232) 0.243 3.588 ( -0.502 0.000 0.437) 0.666 3.628 ( 0.663 0.000 -0.546) 0.859 3.656 ( 0.364 0.000 0.113) 0.381 3.724 ( 0.414 0.000 0.551) 0.689 3.768 ( -1.021 0.000 -0.355) 1.081 3.959 ( 8.038 0.000 -12.178) 14.592 4.091 ( 0.642 0.000 0.669) 0.927 4.117 ( 0.596 0.000 1.457) 1.574 4.198 ( 1.757 0.000 -1.886) 2.578 4.229 ( -3.922 0.000 0.190) 3.927 4.327 ( -4.294 0.000 -5.851) 7.257 4.427 ( -3.413 0.000 -2.616) 4.300 4.594 ( 4.350 0.000 -0.450) 4.373 4.746 ( -2.038 0.000 0.029) 2.038 4.979 ( -2.884 0.000 -0.172) 2.889 5.126 ( -10.343 0.000 3.633) 10.963 6.607 ( 0.114 0.000 0.114) 0.161 6.613 ( -0.111 0.000 -0.018) 0.113 8.479 ( 0.192 0.000 0.064) 0.202 8.490 ( -0.196 0.000 -0.165) 0.256 8.921 ( -0.513 0.000 -1.289) 1.388 8.952 ( -1.270 0.000 -2.184) 2.526 9.401 ( 0.385 0.000 0.634) 0.742 9.422 ( -0.388 0.000 0.173) 0.425 10.540 ( 0.013 0.000 -0.341) 0.341 10.541 ( -0.018 0.000 -0.347) 0.347 10.667 ( 16.362 0.000 -8.320) 18.355 10.911 ( 0.044 0.000 0.114) 0.122 10.914 ( -0.035 0.000 0.064) 0.073 11.268 ( -13.098 0.000 -12.339) 17.994 11.287 ( 0.072 0.000 -0.041) 0.083 11.291 ( -0.074 0.000 -0.133) 0.153 12.475 ( 5.169 0.000 8.368) 9.835 12.804 ( 0.597 0.000 2.439) 2.511 12.837 ( -12.306 0.000 9.516) 15.555 12.963 ( -3.708 0.000 0.542) 3.747 14.114 ( 2.723 0.000 7.480) 7.961 14.293 ( -4.014 0.000 6.137) 7.334 14.699 ( 5.042 0.000 -3.804) 6.316 14.872 ( 0.952 0.000 -8.280) 8.334 ======================= Grid point 47 (18/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -5.467 0.000 1.894) 5.786 0.374 ( 5.467 0.000 1.894) 5.786 0.458 ( -15.313 0.000 -6.173) 16.510 0.458 ( 15.313 0.000 -6.173) 16.510 0.769 ( -0.740 0.000 -4.570) 4.630 0.769 ( 0.740 0.000 -4.570) 4.630 0.941 ( -2.025 0.000 -1.029) 2.272 0.941 ( 2.025 0.000 -1.029) 2.272 1.015 ( -12.661 0.000 6.050) 14.033 1.015 ( 12.661 0.000 6.050) 14.033 1.362 ( -5.750 0.000 4.752) 7.459 1.362 ( 5.750 0.000 4.752) 7.459 1.640 ( -4.574 0.000 -0.967) 4.675 1.640 ( 4.574 0.000 -0.967) 4.675 1.872 ( -0.270 0.000 0.173) 0.320 1.872 ( 0.270 0.000 0.173) 0.320 1.911 ( -3.763 0.000 1.198) 3.949 1.911 ( 3.763 0.000 1.198) 3.949 1.985 ( -0.332 0.000 0.344) 0.478 1.985 ( 0.332 0.000 0.344) 0.478 2.080 ( -1.123 0.000 -1.718) 2.053 2.080 ( 1.123 0.000 -1.718) 2.053 2.294 ( -3.960 0.000 0.198) 3.965 2.294 ( 3.960 0.000 0.198) 3.965 2.378 ( -0.781 0.000 0.031) 0.782 2.378 ( 0.781 0.000 0.031) 0.782 2.433 ( -1.009 0.000 -0.424) 1.094 2.433 ( 1.009 0.000 -0.424) 1.094 2.464 ( -0.227 0.000 -0.233) 0.325 2.464 ( 0.227 0.000 -0.233) 0.325 2.586 ( -0.885 0.000 -4.767) 4.849 2.586 ( 0.885 0.000 -4.767) 4.849 2.808 ( -0.701 0.000 -0.050) 0.702 2.808 ( 0.701 0.000 -0.050) 0.702 2.841 ( -2.456 0.000 -0.354) 2.482 2.841 ( 2.456 0.000 -0.354) 2.482 2.995 ( -3.717 0.000 9.279) 9.996 2.995 ( 3.717 0.000 9.279) 9.996 3.172 ( -1.007 0.000 0.944) 1.380 3.172 ( 1.007 0.000 0.944) 1.380 3.374 ( -5.403 0.000 4.735) 7.184 3.374 ( 5.403 0.000 4.735) 7.184 3.569 ( -0.874 0.000 0.749) 1.151 3.569 ( 0.874 0.000 0.749) 1.151 3.650 ( -0.928 0.000 -0.835) 1.249 3.650 ( 0.928 0.000 -0.835) 1.249 3.742 ( -1.212 0.000 0.332) 1.256 3.742 ( 1.212 0.000 0.332) 1.256 3.864 ( -16.001 0.000 0.831) 16.023 3.864 ( 16.001 0.000 0.831) 16.023 4.091 ( -0.357 0.000 0.503) 0.617 4.091 ( 0.357 0.000 0.503) 0.617 4.197 ( -1.831 0.000 -0.724) 1.969 4.197 ( 1.831 0.000 -0.724) 1.969 4.346 ( -3.997 0.000 -10.823) 11.538 4.346 ( 3.997 0.000 -10.823) 11.538 4.683 ( -3.800 0.000 0.136) 3.802 4.683 ( 3.800 0.000 0.136) 3.802 4.974 ( -3.510 0.000 1.487) 3.812 4.974 ( 3.510 0.000 1.487) 3.812 6.610 ( -0.159 0.000 0.048) 0.166 6.610 ( 0.159 0.000 0.048) 0.166 8.485 ( -0.274 0.000 -0.050) 0.279 8.485 ( 0.274 0.000 -0.050) 0.279 8.926 ( -0.901 0.000 -2.172) 2.352 8.926 ( 0.901 0.000 -2.172) 2.352 9.411 ( -0.547 0.000 0.403) 0.679 9.411 ( 0.547 0.000 0.403) 0.679 10.541 ( -0.022 0.000 -0.346) 0.347 10.541 ( 0.022 0.000 -0.346) 0.347 10.913 ( -0.056 0.000 0.094) 0.110 10.913 ( 0.056 0.000 0.094) 0.110 10.981 ( -13.720 0.000 -11.769) 18.076 10.981 ( 13.720 0.000 -11.769) 18.076 11.289 ( -0.104 0.000 -0.091) 0.138 11.289 ( 0.104 0.000 -0.091) 0.138 12.610 ( -7.623 0.000 11.406) 13.719 12.610 ( 7.623 0.000 11.406) 13.719 12.884 ( -3.909 0.000 -0.724) 3.975 12.884 ( 3.909 0.000 -0.724) 3.975 14.196 ( -4.608 0.000 6.566) 8.022 14.196 ( 4.608 0.000 6.566) 8.022 14.815 ( -5.039 0.000 -4.914) 7.038 14.815 ( 5.039 0.000 -4.914) 7.038 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 0.000 6.989 10.062) 12.252 0.381 ( 0.000 4.028 13.052) 13.660 0.623 ( 0.000 23.901 3.398) 24.142 0.708 ( 0.000 16.200 -1.367) 16.257 0.751 ( 0.000 6.176 0.648) 6.210 0.855 ( 0.000 6.807 -4.536) 8.180 0.870 ( 0.000 0.609 -0.294) 0.676 1.053 ( 0.000 2.566 -2.930) 3.895 1.099 ( 0.000 9.291 0.568) 9.308 1.185 ( 0.000 1.384 -8.778) 8.886 1.301 ( 0.000 -2.375 3.352) 4.108 1.497 ( 0.000 -2.923 3.172) 4.313 1.621 ( 0.000 -2.108 1.876) 2.822 1.623 ( 0.000 -0.770 -0.825) 1.128 1.765 ( 0.000 -8.275 0.927) 8.326 1.782 ( 0.000 -3.380 0.003) 3.380 1.873 ( 0.000 -1.668 -0.843) 1.869 1.981 ( 0.000 -0.966 -0.026) 0.966 1.997 ( 0.000 2.347 1.571) 2.824 2.026 ( 0.000 2.065 0.794) 2.212 2.096 ( 0.000 2.857 -2.316) 3.678 2.181 ( 0.000 4.878 -2.206) 5.353 2.227 ( 0.000 -0.222 2.241) 2.252 2.291 ( 0.000 -4.275 -0.301) 4.286 2.323 ( 0.000 -1.162 0.409) 1.232 2.348 ( 0.000 -3.307 1.122) 3.492 2.407 ( 0.000 -3.390 1.672) 3.780 2.411 ( 0.000 -7.095 -0.269) 7.100 2.474 ( 0.000 4.605 -1.773) 4.934 2.490 ( 0.000 4.755 -2.322) 5.292 2.574 ( 0.000 6.384 0.961) 6.456 2.623 ( 0.000 1.901 -1.700) 2.550 2.651 ( 0.000 8.231 -2.098) 8.495 2.746 ( 0.000 -4.206 -3.710) 5.609 2.855 ( 0.000 4.900 2.180) 5.363 2.976 ( 0.000 2.110 2.166) 3.024 2.996 ( 0.000 9.054 2.783) 9.472 3.065 ( 0.000 7.289 1.942) 7.543 3.093 ( 0.000 -7.925 5.595) 9.701 3.167 ( 0.000 -4.526 -3.919) 5.987 3.303 ( 0.000 -2.988 3.178) 4.362 3.308 ( 0.000 -1.806 -1.561) 2.387 3.388 ( 0.000 -5.215 -0.626) 5.253 3.550 ( 0.000 -2.540 3.678) 4.470 3.631 ( 0.000 1.997 0.953) 2.212 3.637 ( 0.000 1.728 -0.359) 1.765 3.652 ( 0.000 1.845 0.616) 1.945 3.720 ( 0.000 0.492 -5.598) 5.619 3.790 ( 0.000 6.050 0.009) 6.050 3.819 ( 0.000 3.255 -2.057) 3.851 4.073 ( 0.000 -1.292 1.532) 2.004 4.092 ( 0.000 -1.956 2.010) 2.805 4.164 ( 0.000 -1.547 -1.030) 1.859 4.219 ( 0.000 -4.027 -0.116) 4.029 4.358 ( 0.000 -2.217 6.857) 7.206 4.484 ( 0.000 0.148 -0.028) 0.150 4.511 ( 0.000 -0.835 -2.027) 2.192 4.740 ( 0.000 -3.486 1.976) 4.007 4.932 ( 0.000 -6.264 -2.361) 6.694 4.943 ( 0.000 -12.344 7.807) 14.605 6.891 ( 0.000 26.499 0.506) 26.504 7.250 ( 0.000 33.080 -18.014) 37.667 8.553 ( 0.000 7.112 0.146) 7.113 8.565 ( 0.000 7.004 -0.231) 7.008 8.937 ( 0.000 0.348 -0.644) 0.732 8.971 ( 0.000 0.434 -1.859) 1.909 9.445 ( 0.000 5.101 0.524) 5.128 9.471 ( 0.000 4.635 -0.044) 4.635 10.265 ( 0.000 -11.015 6.491) 12.785 10.572 ( 0.000 1.257 -0.520) 1.360 10.641 ( 0.000 7.149 0.660) 7.179 10.906 ( 0.000 -7.092 -1.945) 7.354 11.132 ( 0.000 21.778 0.924) 21.797 11.305 ( 0.000 7.724 -2.668) 8.172 11.386 ( 0.000 10.231 1.182) 10.299 11.936 ( 0.000 25.853 -24.720) 35.770 12.348 ( 0.000 -6.140 6.728) 9.108 12.735 ( 0.000 -4.322 0.596) 4.363 12.912 ( 0.000 -6.873 0.041) 6.873 13.273 ( 0.000 9.909 -20.820) 23.058 14.032 ( 0.000 -5.861 7.973) 9.895 14.272 ( 0.000 -7.137 6.470) 9.634 14.579 ( 0.000 -6.056 -4.214) 7.378 14.744 ( 0.000 -4.765 -5.192) 7.047 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.25 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 3.635 8.927 2.255) 9.899 0.537 ( 4.721 14.585 5.363) 16.241 0.650 ( -5.237 10.471 -1.621) 11.819 0.742 ( 2.417 7.365 2.191) 8.055 0.757 ( 4.782 9.995 5.587) 12.409 0.818 ( -2.213 3.140 -3.971) 5.524 0.847 ( -0.574 7.196 -4.768) 8.652 1.008 ( -2.301 4.626 -3.562) 6.276 1.068 ( -0.818 8.806 -0.097) 8.844 1.216 ( -2.669 2.046 -1.455) 3.664 1.284 ( 1.219 -0.617 4.414) 4.621 1.504 ( -3.023 0.389 1.062) 3.228 1.512 ( -0.833 -3.424 3.092) 4.688 1.665 ( -0.574 -2.874 -0.909) 3.068 1.765 ( 0.925 -6.782 -0.051) 6.845 1.804 ( 0.628 -4.762 0.340) 4.815 1.872 ( 0.607 -1.708 -0.412) 1.859 1.973 ( -0.353 -0.938 0.086) 1.006 1.988 ( -1.261 1.232 2.430) 3.002 2.019 ( -0.306 3.603 0.702) 3.683 2.107 ( 0.752 2.765 -1.906) 3.441 2.165 ( -1.814 4.227 -1.765) 4.927 2.217 ( 0.269 -0.187 0.644) 0.722 2.278 ( -0.969 -3.791 -0.777) 3.990 2.354 ( 1.565 -5.806 -0.351) 6.024 2.378 ( 1.809 -1.039 1.426) 2.527 2.402 ( -0.603 -6.630 -0.087) 6.658 2.408 ( 0.215 -2.306 1.463) 2.739 2.480 ( 0.591 6.138 -1.216) 6.285 2.528 ( -0.203 5.289 -0.387) 5.307 2.585 ( 3.153 6.577 -2.207) 7.620 2.657 ( 0.614 6.055 -2.096) 6.437 2.669 ( 2.742 -0.836 -2.340) 3.700 2.746 ( -0.694 -4.209 -2.430) 4.910 2.881 ( 3.173 4.319 2.510) 5.918 2.981 ( -0.757 6.129 3.701) 7.200 3.040 ( 1.825 8.668 0.857) 8.899 3.074 ( 0.368 -0.433 4.889) 4.921 3.120 ( 1.190 -1.376 4.386) 4.749 3.147 ( -1.661 -4.883 -1.083) 5.270 3.221 ( 2.013 -0.780 4.827) 5.288 3.350 ( -1.138 -6.701 3.074) 7.460 3.502 ( 11.627 -0.146 0.152) 11.629 3.561 ( 1.452 -1.265 0.681) 2.043 3.619 ( 0.034 1.693 0.870) 1.904 3.639 ( 0.242 0.823 -0.433) 0.961 3.661 ( 0.492 0.184 0.183) 0.556 3.774 ( 0.101 1.542 -0.066) 1.547 3.788 ( 0.268 5.246 -0.074) 5.253 3.956 ( 7.734 -0.281 -10.281) 12.868 4.079 ( 0.677 -1.284 0.918) 1.718 4.100 ( 1.005 -1.824 1.113) 2.361 4.181 ( 1.352 -1.660 -1.832) 2.817 4.206 ( -1.493 -2.854 -1.028) 3.381 4.285 ( -5.273 -2.835 0.740) 6.033 4.426 ( -3.212 0.099 -2.612) 4.141 4.583 ( 4.074 -0.981 -0.122) 4.192 4.720 ( -1.852 -3.106 1.508) 3.918 4.824 ( -5.844 -11.010 4.437) 13.231 4.905 ( -5.033 -9.987 1.590) 11.296 6.910 ( 1.798 27.538 0.068) 27.597 7.118 ( -8.621 34.175 -8.363) 36.225 8.555 ( 0.216 7.159 0.083) 7.162 8.565 ( -0.083 7.114 -0.299) 7.121 8.928 ( -0.352 0.709 -1.283) 1.507 8.957 ( -1.171 0.522 -1.972) 2.353 9.449 ( 0.339 5.042 0.465) 5.075 9.467 ( -0.329 4.710 0.076) 4.723 10.410 ( 9.267 -12.826 -0.214) 15.825 10.565 ( -0.657 0.407 -0.782) 1.099 10.668 ( 3.012 4.999 0.333) 5.845 10.876 ( -2.972 -7.022 -2.076) 7.903 11.183 ( 4.506 23.465 -1.122) 23.920 11.309 ( 0.057 10.651 -3.086) 11.089 11.386 ( 0.516 9.747 1.138) 9.827 11.751 ( -14.499 29.743 -17.313) 37.345 12.418 ( 5.584 -5.118 6.531) 10.001 12.764 ( 2.397 -4.719 -0.229) 5.298 12.844 ( -11.600 -0.876 1.533) 11.734 12.938 ( -11.520 1.496 1.242) 11.683 14.059 ( 2.686 -5.777 7.455) 9.806 14.229 ( -3.658 -6.630 6.197) 9.785 14.633 ( 4.500 -6.747 -3.965) 9.027 14.793 ( 0.500 -7.477 -7.152) 10.359 ======================= Grid point 52 (21/45) ======================= q-point: (-0.50 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -11.766 4.449 -4.352) 13.311 0.459 ( 11.766 4.449 -4.352) 13.311 0.635 ( -5.023 15.612 1.722) 16.490 0.635 ( 5.023 15.612 1.722) 16.490 0.822 ( -0.975 6.139 -4.753) 7.824 0.822 ( 0.975 6.139 -4.753) 7.824 0.950 ( -5.330 1.641 1.221) 5.709 0.950 ( 5.330 1.641 1.221) 5.709 1.100 ( -5.117 8.083 2.331) 9.847 1.100 ( 5.117 8.083 2.331) 9.847 1.366 ( -5.965 0.619 4.900) 7.745 1.366 ( 5.965 0.619 4.900) 7.745 1.603 ( -4.764 -3.532 -1.166) 6.044 1.603 ( 4.764 -3.532 -1.166) 6.044 1.793 ( -1.297 -5.737 -0.144) 5.884 1.793 ( 1.297 -5.737 -0.144) 5.884 1.917 ( -3.140 -1.502 0.912) 3.598 1.917 ( 3.140 -1.502 0.912) 3.598 2.004 ( -1.199 3.115 0.906) 3.458 2.004 ( 1.199 3.115 0.906) 3.458 2.127 ( -1.384 2.738 -1.668) 3.492 2.127 ( 1.384 2.738 -1.668) 3.492 2.244 ( -1.932 -1.688 -0.697) 2.658 2.244 ( 1.932 -1.688 -0.697) 2.658 2.382 ( -0.981 -5.879 -0.551) 5.986 2.382 ( 0.981 -5.879 -0.551) 5.986 2.407 ( -0.494 -1.963 1.751) 2.677 2.407 ( 0.494 -1.963 1.751) 2.677 2.501 ( -1.365 6.911 -0.119) 7.045 2.501 ( 1.365 6.911 -0.119) 7.045 2.650 ( -1.743 6.779 -4.101) 8.112 2.650 ( 1.743 6.779 -4.101) 8.112 2.716 ( -1.805 -4.730 -0.955) 5.151 2.716 ( 1.805 -4.730 -0.955) 5.151 2.951 ( -2.455 3.912 4.189) 6.236 2.951 ( 2.455 3.912 4.189) 6.236 3.062 ( -0.715 6.627 1.929) 6.939 3.062 ( 0.715 6.627 1.929) 6.939 3.123 ( -0.303 -3.972 1.908) 4.417 3.123 ( 0.303 -3.972 1.908) 4.417 3.308 ( -3.340 -4.779 5.599) 8.084 3.308 ( 3.340 -4.779 5.599) 8.084 3.596 ( -1.573 1.479 0.836) 2.316 3.596 ( 1.573 1.479 0.836) 2.316 3.652 ( -0.888 0.014 -0.940) 1.293 3.652 ( 0.888 0.014 -0.940) 1.293 3.762 ( -2.171 2.174 0.941) 3.213 3.762 ( 2.171 2.174 0.941) 3.213 3.885 ( -13.711 2.124 0.549) 13.885 3.885 ( 13.711 2.124 0.549) 13.885 4.081 ( -0.645 -1.085 0.677) 1.432 4.081 ( 0.645 -1.085 0.677) 1.432 4.176 ( -1.680 -2.154 -0.711) 2.823 4.176 ( 1.680 -2.154 -0.711) 2.823 4.335 ( -5.644 -1.293 -10.548) 12.033 4.335 ( 5.644 -1.293 -10.548) 12.033 4.665 ( -3.318 -2.121 0.669) 3.994 4.665 ( 3.318 -2.121 0.669) 3.994 4.790 ( -3.474 -12.480 3.473) 13.412 4.790 ( 3.474 -12.480 3.473) 13.412 6.975 ( -4.621 30.675 -1.812) 31.074 6.975 ( 4.621 30.675 -1.812) 31.074 8.561 ( -0.283 7.204 -0.129) 7.210 8.561 ( 0.283 7.204 -0.129) 7.210 8.933 ( -0.831 0.713 -1.967) 2.251 8.933 ( 0.831 0.713 -1.967) 2.251 9.458 ( -0.467 4.884 0.294) 4.915 9.458 ( 0.467 4.884 0.294) 4.915 10.535 ( -2.694 -4.079 -1.650) 5.160 10.535 ( 2.694 -4.079 -1.650) 5.160 10.777 ( -6.053 -4.619 -1.808) 7.826 10.777 ( 6.053 -4.619 -1.808) 7.826 11.283 ( -3.217 18.796 -3.723) 19.430 11.283 ( 3.217 18.796 -3.723) 19.430 11.470 ( -9.243 20.667 -4.089) 23.006 11.470 ( 9.243 20.667 -4.089) 23.006 12.572 ( -9.365 -2.842 7.886) 12.569 12.572 ( 9.365 -2.842 7.886) 12.569 12.835 ( -3.659 -4.775 -0.479) 6.035 12.835 ( 3.659 -4.775 -0.479) 6.035 14.138 ( -4.405 -6.052 6.586) 9.971 14.138 ( 4.405 -6.052 6.586) 9.971 14.739 ( -4.636 -7.572 -4.972) 10.176 14.739 ( 4.636 -7.572 -4.972) 10.176 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.000 7.544 10.016) 12.539 0.520 ( 0.000 8.907 6.061) 10.774 0.868 ( 0.000 8.654 -1.248) 8.743 0.893 ( 0.000 6.046 -2.608) 6.585 0.955 ( 0.000 7.276 -3.228) 7.960 1.035 ( 0.000 0.329 -5.825) 5.835 1.097 ( 0.000 15.716 -0.161) 15.716 1.130 ( 0.000 16.340 -1.844) 16.443 1.250 ( 0.000 3.700 2.913) 4.710 1.278 ( 0.000 7.178 -0.730) 7.215 1.311 ( 0.000 7.355 0.433) 7.368 1.434 ( 0.000 -1.850 3.444) 3.909 1.561 ( 0.000 -4.236 1.303) 4.432 1.600 ( 0.000 -7.968 1.642) 8.136 1.641 ( 0.000 2.425 -3.137) 3.965 1.697 ( 0.000 -5.513 -0.326) 5.523 1.833 ( 0.000 -2.285 -1.491) 2.728 1.942 ( 0.000 -3.212 -0.926) 3.343 2.018 ( 0.000 0.189 1.435) 1.448 2.098 ( 0.000 4.340 0.580) 4.378 2.138 ( 0.000 -0.701 0.219) 0.735 2.157 ( 0.000 -4.477 -0.500) 4.504 2.197 ( 0.000 -3.732 1.703) 4.102 2.267 ( 0.000 3.484 -2.490) 4.282 2.297 ( 0.000 -2.061 -0.911) 2.253 2.327 ( 0.000 0.834 0.422) 0.935 2.346 ( 0.000 -0.004 0.910) 0.910 2.380 ( 0.000 1.194 1.886) 2.232 2.546 ( 0.000 1.190 -1.222) 1.706 2.553 ( 0.000 1.730 -0.004) 1.730 2.655 ( 0.000 0.372 1.598) 1.641 2.664 ( 0.000 -2.612 -1.199) 2.873 2.700 ( 0.000 5.372 0.599) 5.405 2.751 ( 0.000 0.636 2.508) 2.587 2.898 ( 0.000 -4.517 -3.592) 5.771 2.915 ( 0.000 -7.460 0.878) 7.511 2.969 ( 0.000 3.508 6.203) 7.126 3.089 ( 0.000 -1.165 2.302) 2.580 3.187 ( 0.000 -5.416 2.752) 6.075 3.187 ( 0.000 8.747 0.659) 8.772 3.254 ( 0.000 8.510 -1.833) 8.705 3.278 ( 0.000 -1.171 0.354) 1.223 3.377 ( 0.000 1.519 0.587) 1.628 3.533 ( 0.000 0.081 2.087) 2.089 3.615 ( 0.000 -3.106 0.252) 3.116 3.651 ( 0.000 0.911 -0.307) 0.962 3.707 ( 0.000 3.198 -0.890) 3.320 3.760 ( 0.000 3.294 -4.207) 5.343 3.876 ( 0.000 2.537 -1.366) 2.881 3.904 ( 0.000 5.148 -0.378) 5.162 4.037 ( 0.000 -3.180 1.606) 3.562 4.040 ( 0.000 -2.386 1.300) 2.717 4.112 ( 0.000 -4.279 0.642) 4.327 4.149 ( 0.000 -2.466 -1.394) 2.833 4.341 ( 0.000 0.207 5.843) 5.846 4.491 ( 0.000 0.493 0.056) 0.496 4.495 ( 0.000 -0.738 -1.340) 1.530 4.637 ( 0.000 -6.115 3.522) 7.057 4.835 ( 0.000 -1.872 1.589) 2.455 4.860 ( 0.000 -1.643 -3.541) 3.903 7.496 ( 0.000 34.722 0.858) 34.732 7.798 ( 0.000 27.267 -8.484) 28.557 8.711 ( 0.000 8.489 0.149) 8.490 8.723 ( 0.000 8.491 -0.284) 8.496 8.951 ( 0.000 1.016 -0.603) 1.181 8.982 ( 0.000 0.671 -1.370) 1.526 9.592 ( 0.000 10.300 0.005) 10.300 9.604 ( 0.000 9.364 -0.243) 9.368 10.016 ( 0.000 -14.884 5.115) 15.739 10.442 ( 0.000 -16.462 -2.911) 16.717 10.758 ( 0.000 3.743 0.234) 3.750 10.816 ( 0.000 -1.234 -1.180) 1.707 11.479 ( 0.000 9.183 3.152) 9.709 11.616 ( 0.000 21.061 -0.239) 21.062 11.707 ( 0.000 27.717 5.068) 28.177 12.219 ( 0.000 -5.278 5.825) 7.860 12.263 ( 0.000 13.350 -10.656) 17.081 12.626 ( 0.000 -6.269 0.016) 6.269 12.732 ( 0.000 -11.466 0.425) 11.473 13.495 ( 0.000 12.207 -26.371) 29.060 13.867 ( 0.000 -11.402 7.994) 13.925 14.078 ( 0.000 -12.867 6.400) 14.371 14.404 ( 0.000 -12.373 -4.217) 13.072 14.615 ( 0.000 -8.517 -6.153) 10.507 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 2.192 10.449 2.386) 10.940 0.677 ( 8.593 4.958 8.121) 12.821 0.760 ( -8.055 5.322 -2.531) 9.980 0.911 ( 0.679 8.452 -3.133) 9.040 0.924 ( -2.283 8.195 -3.299) 9.125 1.001 ( -3.535 2.242 -2.351) 4.801 1.111 ( 0.992 15.351 -0.089) 15.383 1.129 ( 0.338 14.079 -1.594) 14.173 1.254 ( 0.242 7.511 0.193) 7.518 1.290 ( -0.432 5.319 2.308) 5.814 1.314 ( 1.337 5.218 1.517) 5.596 1.440 ( 1.194 -1.957 1.311) 2.641 1.523 ( -3.380 0.157 3.021) 4.536 1.584 ( -1.030 -5.043 -0.774) 5.205 1.657 ( 1.078 -2.551 -1.557) 3.177 1.703 ( -0.108 -6.018 -0.676) 6.057 1.825 ( 0.369 -3.119 -0.578) 3.194 1.946 ( -1.518 -1.450 -0.433) 2.143 2.002 ( 0.821 -0.774 2.096) 2.381 2.089 ( -0.626 2.457 1.244) 2.824 2.135 ( -0.276 0.389 -0.258) 0.542 2.183 ( 1.648 -4.085 0.240) 4.411 2.195 ( -0.325 -2.283 -1.158) 2.581 2.235 ( -2.543 2.015 -1.372) 3.523 2.303 ( 0.029 -1.720 -0.825) 1.907 2.308 ( 0.177 0.996 -1.142) 1.526 2.379 ( 1.140 -0.946 1.492) 2.103 2.389 ( 0.495 1.353 1.863) 2.355 2.567 ( 2.001 1.086 -0.513) 2.334 2.598 ( 2.206 -0.453 -0.246) 2.266 2.643 ( -0.394 -2.397 0.393) 2.460 2.665 ( -2.034 3.740 0.161) 4.260 2.722 ( 3.326 3.820 0.492) 5.089 2.781 ( 1.701 3.415 0.393) 3.835 2.879 ( 0.068 -5.086 -3.178) 5.998 2.943 ( 0.222 -8.053 0.397) 8.066 3.035 ( 3.845 3.128 6.914) 8.507 3.111 ( 2.071 -0.439 3.989) 4.516 3.160 ( -2.905 4.634 1.545) 5.683 3.185 ( 0.164 -3.481 0.825) 3.581 3.254 ( 1.022 8.084 1.729) 8.330 3.298 ( 2.155 3.895 2.280) 5.001 3.514 ( 9.628 0.518 -0.247) 9.645 3.554 ( 4.288 1.330 1.300) 4.674 3.618 ( 0.440 -2.281 0.537) 2.384 3.645 ( 0.151 0.780 -1.144) 1.393 3.680 ( -0.570 2.279 0.226) 2.360 3.822 ( 1.975 2.976 0.108) 3.573 3.889 ( 0.023 4.291 -0.940) 4.392 3.952 ( 5.126 0.075 -6.013) 7.902 4.041 ( 0.117 -3.041 1.084) 3.230 4.050 ( 2.028 -2.685 0.713) 3.440 4.123 ( 0.173 -5.002 -0.415) 5.022 4.144 ( 0.848 -1.995 -1.596) 2.692 4.264 ( -7.452 0.311 3.986) 8.457 4.432 ( -3.255 0.445 -2.515) 4.138 4.563 ( 3.361 -1.073 0.473) 3.559 4.613 ( -2.238 -6.570 3.483) 7.766 4.713 ( -8.018 -1.847 0.923) 8.280 4.794 ( -6.573 -2.986 -1.752) 7.429 7.522 ( 2.496 34.573 0.288) 34.664 7.723 ( -5.805 30.248 -5.457) 31.279 8.714 ( 0.238 8.467 0.061) 8.471 8.722 ( -0.058 8.395 -0.328) 8.401 8.947 ( -0.196 1.155 -0.956) 1.512 8.971 ( -0.943 0.843 -1.433) 1.911 9.594 ( 0.154 10.145 0.019) 10.147 9.602 ( -0.155 9.466 -0.137) 9.468 10.125 ( 8.513 -16.784 1.449) 18.875 10.411 ( -3.090 -17.064 -3.291) 17.651 10.765 ( 0.659 3.234 0.214) 3.308 10.807 ( -0.790 -0.308 -0.780) 1.152 11.513 ( 2.967 11.000 3.578) 11.942 11.640 ( -0.463 15.983 2.899) 16.250 11.748 ( 6.174 30.914 1.050) 31.542 12.110 ( -6.668 7.326 -1.772) 10.063 12.372 ( 7.106 4.833 -3.230) 9.181 12.650 ( 1.994 -6.145 -0.464) 6.477 12.713 ( -1.789 -10.089 -0.202) 10.248 13.155 ( -24.978 17.408 -14.433) 33.693 13.894 ( 2.518 -11.478 7.457) 13.917 14.045 ( -2.964 -12.420 6.203) 14.196 14.447 ( 3.790 -12.681 -4.242) 13.898 14.614 ( -1.390 -10.822 -6.547) 12.725 ======================= Grid point 57 (24/45) ======================= q-point: (-0.50 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -8.668 7.406 -2.610) 11.696 0.571 ( 8.668 7.406 -2.610) 11.696 0.843 ( -6.366 5.808 4.548) 9.744 0.843 ( 6.366 5.808 4.548) 9.744 0.929 ( -1.616 5.657 -4.231) 7.246 0.929 ( 1.616 5.657 -4.231) 7.246 1.131 ( -0.619 14.635 -0.560) 14.659 1.131 ( 0.619 14.635 -0.560) 14.659 1.263 ( -1.221 7.426 -0.003) 7.526 1.263 ( 1.221 7.426 -0.003) 7.526 1.387 ( -5.162 1.278 4.247) 6.805 1.387 ( 5.162 1.278 4.247) 6.805 1.537 ( -3.388 -1.633 -0.750) 3.835 1.537 ( 3.388 -1.633 -0.750) 3.835 1.683 ( -1.347 -5.427 -1.019) 5.684 1.683 ( 1.347 -5.427 -1.019) 5.684 1.872 ( -3.662 -2.932 0.911) 4.779 1.872 ( 3.662 -2.932 0.911) 4.779 2.062 ( -2.600 1.881 1.172) 3.416 2.062 ( 2.600 1.881 1.172) 3.416 2.145 ( -1.982 -0.462 -0.886) 2.220 2.145 ( 1.982 -0.462 -0.886) 2.220 2.216 ( -0.638 -1.763 -0.915) 2.087 2.216 ( 0.638 -1.763 -0.915) 2.087 2.305 ( -0.425 -0.465 -1.302) 1.446 2.305 ( 0.425 -0.465 -1.302) 1.446 2.393 ( -0.241 -0.076 1.663) 1.682 2.393 ( 0.241 -0.076 1.663) 1.682 2.614 ( -2.263 -1.085 0.128) 2.513 2.614 ( 2.263 -1.085 0.128) 2.513 2.632 ( -0.938 1.546 0.548) 1.890 2.632 ( 0.938 1.546 0.548) 1.890 2.781 ( -1.757 5.239 -1.086) 5.632 2.781 ( 1.757 5.239 -1.086) 5.632 2.913 ( -2.432 -7.134 -1.413) 7.669 2.913 ( 2.432 -7.134 -1.413) 7.669 3.093 ( -2.368 3.187 6.494) 7.612 3.093 ( 2.368 3.187 6.494) 7.612 3.168 ( -1.869 -0.372 -0.021) 1.905 3.168 ( 1.869 -0.372 -0.021) 1.905 3.290 ( -2.127 5.515 4.439) 7.393 3.290 ( 2.127 5.515 4.439) 7.393 3.605 ( -1.470 -0.487 0.682) 1.692 3.605 ( 1.470 -0.487 0.682) 1.692 3.662 ( -1.272 1.609 -0.404) 2.090 3.662 ( 1.272 1.609 -0.404) 2.090 3.813 ( -6.246 2.757 1.345) 6.959 3.813 ( 6.246 2.757 1.345) 6.959 3.937 ( -8.223 2.752 0.003) 8.672 3.937 ( 8.223 2.752 0.003) 8.672 4.049 ( -2.044 -2.151 0.860) 3.090 4.049 ( 2.044 -2.151 0.860) 3.090 4.122 ( -1.999 -3.161 -0.665) 3.799 4.122 ( 1.999 -3.161 -0.665) 3.799 4.290 ( -10.236 -3.350 -7.949) 13.386 4.290 ( 10.236 -3.350 -7.949) 13.386 4.587 ( -2.031 -4.101 2.961) 5.451 4.587 ( 2.031 -4.101 2.961) 5.451 4.657 ( -4.534 -2.786 0.756) 5.375 4.657 ( 4.534 -2.786 0.756) 5.375 7.602 ( -4.975 33.520 -1.641) 33.927 7.602 ( 4.975 33.520 -1.641) 33.927 8.719 ( -0.240 8.386 -0.174) 8.391 8.719 ( 0.240 8.386 -0.174) 8.391 8.951 ( -0.679 1.121 -1.398) 1.917 8.951 ( 0.679 1.121 -1.398) 1.917 9.598 ( -0.207 9.784 -0.010) 9.786 9.598 ( 0.207 9.784 -0.010) 9.786 10.303 ( -7.162 -17.950 -2.683) 19.511 10.303 ( 7.162 -17.950 -2.683) 19.511 10.785 ( -1.160 1.718 -0.057) 2.074 10.785 ( 1.160 1.718 -0.057) 2.074 11.588 ( -3.563 14.583 4.250) 15.602 11.588 ( 3.563 14.583 4.250) 15.602 11.938 ( -9.615 20.819 -2.430) 23.060 11.938 ( 9.615 20.819 -2.430) 23.060 12.579 ( -11.169 2.757 -4.314) 12.286 12.579 ( 11.169 2.757 -4.314) 12.286 12.749 ( -8.224 0.995 -0.127) 8.285 12.749 ( 8.224 0.995 -0.127) 8.285 13.967 ( -3.966 -11.823 6.565) 14.093 13.967 ( 3.966 -11.823 6.565) 14.093 14.544 ( -4.659 -12.490 -5.225) 14.318 14.544 ( 4.659 -12.490 -5.225) 14.318 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 10.698 5.956) 12.244 0.691 ( 0.000 8.861 3.674) 9.593 0.990 ( 0.000 1.276 -4.188) 4.378 1.022 ( 0.000 7.153 -3.030) 7.769 1.072 ( 0.000 7.815 -1.849) 8.031 1.084 ( 0.000 4.508 -2.534) 5.171 1.197 ( 0.000 -2.868 1.405) 3.194 1.240 ( 0.000 1.468 -1.130) 1.852 1.389 ( 0.000 2.204 2.589) 3.400 1.401 ( 0.000 3.284 1.605) 3.655 1.426 ( 0.000 -4.350 1.377) 4.563 1.478 ( 0.000 3.939 0.906) 4.042 1.525 ( 0.000 5.549 1.626) 5.783 1.577 ( 0.000 -4.544 -1.925) 4.935 1.597 ( 0.000 10.675 -0.444) 10.685 1.717 ( 0.000 4.506 -3.022) 5.426 1.812 ( 0.000 2.328 -2.054) 3.105 1.869 ( 0.000 -3.585 -1.560) 3.910 2.022 ( 0.000 0.770 0.018) 0.770 2.053 ( 0.000 -3.650 0.731) 3.723 2.111 ( 0.000 -3.653 2.128) 4.228 2.173 ( 0.000 1.471 0.119) 1.475 2.177 ( 0.000 2.950 0.026) 2.950 2.282 ( 0.000 -3.084 -2.639) 4.059 2.306 ( 0.000 1.617 -0.601) 1.725 2.326 ( 0.000 -0.633 -0.105) 0.641 2.334 ( 0.000 -0.915 0.304) 0.965 2.430 ( 0.000 2.633 2.080) 3.356 2.515 ( 0.000 -2.335 -1.631) 2.848 2.551 ( 0.000 -2.015 0.160) 2.021 2.584 ( 0.000 -7.801 3.213) 8.437 2.600 ( 0.000 -6.544 1.159) 6.646 2.702 ( 0.000 0.081 4.131) 4.132 2.755 ( 0.000 -2.699 -0.072) 2.700 2.827 ( 0.000 3.949 1.404) 4.192 2.904 ( 0.000 2.425 -1.060) 2.646 3.056 ( 0.000 3.847 0.760) 3.921 3.099 ( 0.000 -0.653 2.914) 2.986 3.106 ( 0.000 -0.499 4.451) 4.479 3.240 ( 0.000 -2.151 2.380) 3.208 3.339 ( 0.000 5.844 1.997) 6.176 3.390 ( 0.000 5.141 -0.287) 5.149 3.407 ( 0.000 1.255 0.456) 1.336 3.517 ( 0.000 -2.998 -0.783) 3.099 3.583 ( 0.000 1.946 1.261) 2.319 3.688 ( 0.000 3.120 -1.278) 3.371 3.768 ( 0.000 2.923 -1.261) 3.183 3.822 ( 0.000 2.882 -3.295) 4.377 3.911 ( 0.000 1.046 -0.136) 1.055 3.929 ( 0.000 -3.476 0.200) 3.482 3.993 ( 0.000 -1.866 1.903) 2.665 4.018 ( 0.000 -5.105 0.589) 5.139 4.019 ( 0.000 2.064 -0.552) 2.136 4.114 ( 0.000 -1.472 -1.755) 2.291 4.357 ( 0.000 1.375 4.948) 5.136 4.483 ( 0.000 -0.704 -0.482) 0.853 4.500 ( 0.000 0.403 -0.100) 0.415 4.537 ( 0.000 -3.993 3.243) 5.144 4.822 ( 0.000 0.051 -0.900) 0.901 4.843 ( 0.000 -0.494 -3.043) 3.083 8.174 ( 0.000 35.619 0.705) 35.626 8.327 ( 0.000 27.935 -3.242) 28.122 8.854 ( 0.000 6.154 0.060) 6.155 8.864 ( 0.000 5.926 -0.224) 5.930 8.970 ( 0.000 0.779 -0.286) 0.830 8.993 ( 0.000 0.330 -0.885) 0.945 9.696 ( 0.000 -17.973 3.352) 18.283 9.829 ( 0.000 14.183 -0.322) 14.186 9.840 ( 0.000 14.703 -0.314) 14.706 10.022 ( 0.000 -26.023 -3.358) 26.239 10.729 ( 0.000 -7.597 0.274) 7.602 10.740 ( 0.000 -8.497 0.262) 8.501 11.644 ( 0.000 8.736 4.632) 9.888 11.906 ( 0.000 8.119 -1.392) 8.238 12.214 ( 0.000 15.896 0.594) 15.907 12.330 ( 0.000 19.689 12.959) 23.571 12.420 ( 0.000 -4.856 -3.700) 6.105 12.536 ( 0.000 -1.615 -0.117) 1.619 12.669 ( 0.000 19.254 -4.279) 19.724 13.595 ( 0.000 -16.758 8.407) 18.748 13.711 ( 0.000 5.093 -16.200) 16.982 13.804 ( 0.000 -10.492 1.976) 10.677 14.106 ( 0.000 -18.776 -4.211) 19.242 14.427 ( 0.000 -10.931 -7.611) 13.320 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 1.639 11.102 1.853) 11.374 0.787 ( 5.870 6.625 5.546) 10.445 0.880 ( -6.729 6.620 -2.807) 9.848 1.027 ( -2.850 3.207 0.171) 4.294 1.068 ( -0.279 5.487 -2.918) 6.221 1.075 ( -0.430 6.958 -3.180) 7.662 1.207 ( 1.386 -2.831 0.507) 3.193 1.259 ( 1.587 0.900 -1.468) 2.342 1.360 ( -1.681 0.467 1.571) 2.348 1.407 ( -0.420 0.898 0.953) 1.375 1.420 ( -0.396 5.117 2.694) 5.796 1.464 ( -1.157 0.652 1.848) 2.276 1.543 ( 2.004 8.158 -1.647) 8.561 1.579 ( 0.514 -6.014 -1.209) 6.156 1.605 ( -0.489 7.474 -1.636) 7.667 1.689 ( -2.202 4.492 -0.759) 5.060 1.769 ( -0.507 -1.126 0.437) 1.310 1.927 ( -2.297 -0.409 -1.000) 2.538 1.976 ( 2.568 -0.418 0.176) 2.608 2.080 ( 0.721 -2.046 0.665) 2.269 2.114 ( 0.433 -2.048 1.700) 2.697 2.166 ( 0.550 1.010 -1.421) 1.828 2.195 ( 0.058 1.914 -0.380) 1.952 2.242 ( -2.228 -1.539 -1.755) 3.227 2.301 ( -0.606 0.630 -0.441) 0.979 2.329 ( -0.406 0.287 -0.941) 1.064 2.359 ( 1.834 -1.141 0.740) 2.283 2.421 ( -0.775 1.401 1.789) 2.400 2.528 ( 0.443 -3.450 -0.212) 3.485 2.544 ( -0.356 -2.916 0.802) 3.045 2.591 ( 1.813 -5.555 1.210) 5.968 2.627 ( 0.922 -9.027 -0.233) 9.077 2.780 ( 1.547 4.512 0.044) 4.770 2.793 ( 3.401 -0.475 2.732) 4.388 2.834 ( 2.099 1.429 1.917) 3.182 2.908 ( 0.090 2.767 -0.949) 2.927 3.098 ( 2.014 0.711 3.790) 4.350 3.111 ( 0.549 -0.419 4.650) 4.701 3.122 ( 2.345 0.558 3.258) 4.053 3.206 ( -2.043 0.088 2.168) 2.981 3.393 ( 1.025 5.785 0.636) 5.910 3.406 ( 4.116 5.752 0.825) 7.121 3.520 ( 7.167 0.497 1.277) 7.297 3.556 ( 4.185 -2.869 0.372) 5.088 3.610 ( 4.949 3.317 0.729) 6.002 3.679 ( -0.170 2.799 -1.928) 3.403 3.742 ( -1.015 3.853 -0.591) 4.028 3.867 ( 2.902 1.259 -1.778) 3.628 3.921 ( 0.700 -0.190 -1.053) 1.278 3.937 ( 1.077 -3.923 -0.808) 4.148 3.991 ( 0.188 -2.020 0.954) 2.242 4.017 ( 0.371 0.712 -0.636) 1.024 4.032 ( 0.963 -3.914 0.308) 4.042 4.110 ( 0.118 -1.581 -1.461) 2.156 4.286 ( -7.206 1.835 3.512) 8.224 4.431 ( -4.985 -1.110 -1.180) 5.241 4.521 ( -0.756 -2.553 2.694) 3.788 4.544 ( 2.543 -1.010 0.476) 2.778 4.702 ( -8.793 0.208 -0.999) 8.852 4.754 ( -7.604 -1.544 -2.110) 8.041 8.192 ( 1.624 34.970 0.376) 35.010 8.297 ( -2.492 29.778 -2.225) 29.965 8.855 ( 0.101 6.019 -0.009) 6.020 8.861 ( -0.175 5.843 -0.234) 5.850 8.967 ( -0.113 0.844 -0.457) 0.966 8.985 ( -0.673 0.492 -0.851) 1.191 9.761 ( 5.016 -17.052 1.332) 17.824 9.832 ( 0.029 14.134 -0.424) 14.140 9.841 ( 0.580 11.330 -0.191) 11.347 9.995 ( -2.639 -24.975 -3.155) 25.312 10.730 ( 0.125 -7.769 0.324) 7.777 10.740 ( -0.073 -8.363 0.399) 8.373 11.695 ( 4.462 8.842 5.104) 11.142 11.896 ( -1.848 8.272 1.704) 8.645 12.234 ( 1.605 14.890 0.670) 14.992 12.291 ( -1.735 13.279 6.015) 14.680 12.464 ( 2.469 0.746 -0.622) 2.653 12.529 ( -0.667 -2.787 0.091) 2.867 12.758 ( 8.901 22.083 -5.105) 24.351 13.492 ( -18.192 15.375 -15.389) 28.358 13.624 ( 2.021 -15.931 6.933) 17.492 13.764 ( -2.883 -16.103 5.836) 17.368 14.152 ( 4.224 -18.139 -4.407) 19.138 14.386 ( -3.966 -12.909 -7.253) 15.329 ======================= Grid point 62 (27/45) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -5.857 9.293 -1.231) 11.053 0.734 ( 5.857 9.293 -1.231) 11.053 0.923 ( -6.100 4.444 4.300) 8.686 0.923 ( 6.100 4.444 4.300) 8.686 1.065 ( -0.252 6.355 -3.455) 7.238 1.065 ( 0.252 6.355 -3.455) 7.238 1.256 ( -2.391 -3.071 -0.583) 3.935 1.256 ( 2.391 -3.071 -0.583) 3.935 1.364 ( -2.249 3.696 -0.160) 4.330 1.364 ( 2.249 3.696 -0.160) 4.330 1.439 ( -1.298 2.488 2.967) 4.084 1.439 ( 1.298 2.488 2.967) 4.084 1.567 ( -1.123 2.907 -2.929) 4.276 1.567 ( 1.123 2.907 -2.929) 4.276 1.635 ( -2.856 3.168 -0.164) 4.269 1.635 ( 2.856 3.168 -0.164) 4.269 1.821 ( -4.777 -1.562 2.252) 5.508 1.821 ( 4.777 -1.562 2.252) 5.508 2.067 ( -2.555 -0.623 -1.366) 2.963 2.067 ( 2.555 -0.623 -1.366) 2.963 2.140 ( -2.667 -0.235 0.075) 2.678 2.140 ( 2.667 -0.235 0.075) 2.678 2.210 ( -2.040 0.987 -0.440) 2.309 2.210 ( 2.040 0.987 -0.440) 2.309 2.304 ( -1.283 -0.225 -1.336) 1.866 2.304 ( 1.283 -0.225 -1.336) 1.866 2.397 ( -1.518 0.161 1.178) 1.928 2.397 ( 1.518 0.161 1.178) 1.928 2.536 ( -0.424 -3.749 1.002) 3.903 2.536 ( 0.424 -3.749 1.002) 3.903 2.627 ( -1.004 -6.945 -0.649) 7.047 2.627 ( 1.004 -6.945 -0.649) 7.047 2.802 ( -0.968 2.250 1.957) 3.135 2.802 ( 0.968 2.250 1.957) 3.135 2.893 ( -1.777 2.706 -0.400) 3.261 2.893 ( 1.777 2.706 -0.400) 3.261 3.116 ( -0.377 -0.856 5.296) 5.378 3.116 ( 0.377 -0.856 5.296) 5.378 3.170 ( -1.633 1.145 2.391) 3.114 3.170 ( 1.633 1.145 2.391) 3.114 3.421 ( -1.662 6.532 1.002) 6.815 3.421 ( 1.662 6.532 1.002) 6.815 3.594 ( -0.895 -0.395 1.700) 1.961 3.594 ( 0.895 -0.395 1.700) 1.961 3.709 ( -1.689 3.072 -0.439) 3.533 3.709 ( 1.689 3.072 -0.439) 3.533 3.866 ( -7.549 2.826 0.923) 8.114 3.866 ( 7.549 2.826 0.923) 8.114 3.943 ( -1.774 -3.092 0.014) 3.565 3.943 ( 1.774 -3.092 0.014) 3.565 4.022 ( -3.660 -0.734 -0.272) 3.743 4.022 ( 3.660 -0.734 -0.272) 3.743 4.077 ( -5.339 -0.462 0.050) 5.359 4.077 ( 5.339 -0.462 0.050) 5.359 4.222 ( -12.131 -3.426 -4.225) 13.294 4.222 ( 12.131 -3.426 -4.225) 13.294 4.551 ( -4.054 -0.335 0.762) 4.138 4.551 ( 4.054 -0.335 0.762) 4.138 4.615 ( -4.205 -1.965 0.311) 4.652 4.615 ( 4.205 -1.965 0.311) 4.652 8.239 ( -2.684 32.921 -0.630) 33.036 8.239 ( 2.684 32.921 -0.630) 33.036 8.858 ( -0.166 5.827 -0.159) 5.832 8.858 ( 0.166 5.827 -0.159) 5.832 8.971 ( -0.493 0.770 -0.724) 1.167 8.971 ( 0.493 0.770 -0.724) 1.167 9.824 ( -0.807 10.420 -0.301) 10.456 9.824 ( 0.807 10.420 -0.301) 10.456 9.910 ( -5.059 -19.356 -1.760) 20.083 9.910 ( 5.059 -19.356 -1.760) 20.083 10.735 ( -0.340 -8.087 0.460) 8.108 10.735 ( 0.340 -8.087 0.460) 8.108 11.810 ( -5.626 8.851 5.200) 11.706 11.810 ( 5.626 8.851 5.200) 11.706 12.267 ( -1.196 13.091 1.584) 13.241 12.267 ( 1.196 13.091 1.584) 13.241 12.506 ( -1.532 -1.785 -0.068) 2.353 12.506 ( 1.532 -1.785 -0.068) 2.353 13.062 ( -19.185 23.443 -9.551) 31.762 13.062 ( 19.185 23.443 -9.551) 31.762 13.690 ( -3.722 -16.801 6.511) 18.399 13.690 ( 3.722 -16.801 6.511) 18.399 14.270 ( -6.288 -16.033 -5.704) 18.143 14.270 ( 6.288 -16.033 -5.704) 18.143 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.00 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 7.808 1.728) 7.997 0.869 ( 0.000 10.025 2.999) 10.464 0.984 ( 0.000 -2.559 -0.732) 2.661 1.059 ( 0.000 -6.641 1.874) 6.901 1.132 ( 0.000 -0.202 -0.268) 0.336 1.137 ( 0.000 3.331 -3.023) 4.498 1.216 ( 0.000 3.420 -1.182) 3.619 1.231 ( 0.000 -2.055 -1.929) 2.818 1.387 ( 0.000 2.227 -0.395) 2.262 1.425 ( 0.000 -0.701 0.666) 0.967 1.435 ( 0.000 4.884 3.590) 6.061 1.475 ( 0.000 -1.082 0.238) 1.108 1.515 ( 0.000 -2.028 -0.120) 2.032 1.544 ( 0.000 -4.837 0.868) 4.915 1.792 ( 0.000 3.266 -3.561) 4.832 1.794 ( 0.000 4.347 -2.485) 5.007 1.870 ( 0.000 5.406 0.067) 5.407 1.914 ( 0.000 2.587 -2.539) 3.625 2.007 ( 0.000 -0.293 -1.867) 1.890 2.029 ( 0.000 -0.411 -0.066) 0.417 2.107 ( 0.000 4.569 0.202) 4.573 2.186 ( 0.000 -2.948 -0.519) 2.993 2.196 ( 0.000 -1.961 0.007) 1.961 2.209 ( 0.000 -1.563 -0.158) 1.571 2.266 ( 0.000 -2.278 1.711) 2.849 2.306 ( 0.000 -2.171 0.770) 2.304 2.339 ( 0.000 1.782 -0.530) 1.859 2.416 ( 0.000 -7.206 -1.642) 7.391 2.478 ( 0.000 0.929 0.978) 1.349 2.488 ( 0.000 -0.892 0.317) 0.946 2.497 ( 0.000 -0.938 1.379) 1.668 2.515 ( 0.000 -2.206 2.355) 3.226 2.719 ( 0.000 0.908 3.448) 3.566 2.731 ( 0.000 -0.479 3.198) 3.234 2.911 ( 0.000 3.304 -0.850) 3.412 2.935 ( 0.000 0.530 -0.317) 0.617 3.080 ( 0.000 0.506 3.610) 3.645 3.095 ( 0.000 0.152 1.289) 1.298 3.139 ( 0.000 1.966 4.618) 5.019 3.186 ( 0.000 -3.038 4.065) 5.075 3.410 ( 0.000 1.419 2.179) 2.601 3.417 ( 0.000 0.054 0.617) 0.620 3.454 ( 0.000 1.650 0.771) 1.821 3.471 ( 0.000 -1.054 0.005) 1.054 3.659 ( 0.000 5.077 -0.318) 5.087 3.736 ( 0.000 -0.879 -2.130) 2.304 3.808 ( 0.000 2.426 0.210) 2.435 3.856 ( 0.000 -0.023 -2.633) 2.633 3.878 ( 0.000 -0.219 -1.712) 1.726 3.905 ( 0.000 -2.462 -0.666) 2.551 3.943 ( 0.000 -1.096 1.943) 2.230 3.957 ( 0.000 -1.615 2.444) 2.930 4.062 ( 0.000 1.774 -1.310) 2.205 4.089 ( 0.000 -1.227 -1.610) 2.024 4.393 ( 0.000 2.328 4.117) 4.730 4.445 ( 0.000 -2.965 3.105) 4.294 4.502 ( 0.000 -0.127 -0.005) 0.128 4.504 ( 0.000 -0.025 -0.349) 0.350 4.827 ( 0.000 0.390 -1.921) 1.960 4.835 ( 0.000 -0.373 -2.505) 2.532 8.834 ( 0.000 31.568 -0.078) 31.569 8.846 ( 0.000 25.659 -0.529) 25.664 8.943 ( 0.000 3.287 -0.011) 3.287 8.946 ( 0.000 2.946 -0.016) 2.946 8.975 ( 0.000 -0.392 -0.055) 0.396 8.995 ( 0.000 1.114 -0.796) 1.369 9.311 ( 0.000 -21.961 1.802) 22.035 9.475 ( 0.000 -30.725 -1.866) 30.782 10.139 ( 0.000 17.862 -0.115) 17.863 10.158 ( 0.000 17.854 -0.430) 17.859 10.483 ( 0.000 -16.870 0.230) 16.872 10.494 ( 0.000 -16.300 0.202) 16.301 11.832 ( 0.000 10.695 1.984) 10.877 11.981 ( 0.000 -0.997 -3.290) 3.438 12.207 ( 0.000 -4.452 3.987) 5.977 12.274 ( 0.000 -7.871 -0.315) 7.877 12.710 ( 0.000 24.133 7.157) 25.172 12.938 ( 0.000 26.445 4.301) 26.792 13.060 ( 0.000 4.462 -3.594) 5.729 13.302 ( 0.000 0.107 6.364) 6.365 13.401 ( 0.000 -21.810 5.049) 22.386 13.693 ( 0.000 -23.995 -3.648) 24.271 13.972 ( 0.000 12.204 -13.771) 18.401 14.205 ( 0.000 -12.087 -10.003) 15.689 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.25 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 1.346 9.838 0.958) 9.976 0.920 ( 3.212 6.485 2.845) 7.776 0.980 ( -0.996 2.344 -0.695) 2.640 1.043 ( -1.068 -5.675 1.434) 5.950 1.109 ( -0.448 0.192 -1.227) 1.320 1.138 ( -1.687 3.992 0.722) 4.393 1.167 ( -1.501 -2.572 -1.559) 3.361 1.232 ( -1.673 -2.751 -0.320) 3.236 1.374 ( -0.284 2.424 -1.080) 2.669 1.408 ( -0.018 0.657 -0.742) 0.992 1.437 ( -1.663 -0.221 0.117) 1.682 1.482 ( -2.477 -2.031 -0.768) 3.294 1.529 ( 4.856 1.762 2.063) 5.562 1.588 ( 3.882 -2.592 0.669) 4.716 1.740 ( -3.851 4.597 -2.303) 6.424 1.771 ( -2.517 2.064 -2.432) 4.063 1.857 ( -0.335 8.029 0.652) 8.062 1.931 ( -1.914 1.298 0.192) 2.321 1.973 ( -0.166 -1.742 0.321) 1.780 2.044 ( -0.209 -3.073 -1.219) 3.313 2.113 ( 1.989 2.494 0.506) 3.230 2.153 ( 0.048 -1.791 -2.039) 2.714 2.225 ( 0.347 1.982 -0.090) 2.014 2.243 ( 1.759 2.387 -1.076) 3.154 2.294 ( 0.212 -2.684 1.667) 3.166 2.312 ( 2.262 -3.642 -1.517) 4.548 2.330 ( -0.698 1.321 -0.610) 1.614 2.404 ( -0.972 -5.346 -0.642) 5.471 2.476 ( -0.007 -0.732 0.497) 0.885 2.490 ( 0.450 -1.911 0.816) 2.126 2.497 ( -0.681 -1.711 1.092) 2.141 2.508 ( -0.059 -2.183 1.904) 2.897 2.809 ( 4.806 1.543 3.285) 6.023 2.826 ( 6.219 -0.022 2.623) 6.749 2.892 ( -1.148 3.668 0.282) 3.854 2.936 ( -0.301 -0.441 -0.172) 0.561 3.094 ( 1.232 1.113 3.905) 4.244 3.120 ( 1.640 -0.164 2.280) 2.813 3.144 ( 0.311 1.034 5.016) 5.131 3.180 ( -0.604 -2.250 3.783) 4.443 3.465 ( 2.747 2.424 0.621) 3.716 3.498 ( 4.121 2.718 1.043) 5.045 3.506 ( 6.208 -1.473 1.218) 6.495 3.530 ( 6.835 -0.120 2.209) 7.184 3.685 ( 4.091 4.285 -0.559) 5.951 3.734 ( 0.875 1.278 -2.839) 3.234 3.807 ( 0.148 2.207 0.215) 2.222 3.854 ( 0.229 -1.828 -2.065) 2.767 3.864 ( -0.650 -1.665 -1.577) 2.384 3.902 ( 0.161 -2.705 -1.292) 3.002 3.952 ( 0.845 0.197 1.801) 1.999 3.978 ( 1.442 -1.971 1.510) 2.872 4.054 ( -0.448 1.810 -1.070) 2.150 4.083 ( -0.212 -1.348 -1.335) 1.909 4.330 ( -6.539 2.737 2.765) 7.609 4.386 ( -6.227 -3.001 1.698) 7.118 4.509 ( 0.934 0.556 0.395) 1.157 4.525 ( 1.630 -0.955 0.215) 1.901 4.712 ( -8.938 0.735 -1.777) 9.142 4.729 ( -8.515 -1.055 -2.053) 8.823 8.838 ( 0.308 30.521 -0.070) 30.523 8.847 ( 0.058 27.260 -0.419) 27.263 8.941 ( -0.099 3.053 -0.124) 3.058 8.943 ( -0.211 2.966 -0.089) 2.974 8.973 ( -0.032 -0.198 -0.089) 0.219 8.990 ( -0.473 1.492 -0.599) 1.676 9.345 ( 2.842 -23.859 0.861) 24.043 9.460 ( -1.464 -29.853 -1.646) 29.934 10.142 ( 0.218 17.826 -0.194) 17.828 10.155 ( -0.270 17.811 -0.396) 17.817 10.483 ( 0.097 -16.763 0.208) 16.765 10.492 ( -0.162 -16.482 0.230) 16.485 11.882 ( 4.318 10.705 2.545) 11.821 12.011 ( 1.743 2.842 -1.639) 3.714 12.185 ( -1.525 -7.079 3.631) 8.101 12.252 ( -2.042 -8.422 -0.008) 8.666 12.744 ( 3.035 23.905 5.972) 24.826 12.900 ( -2.910 25.418 3.233) 25.787 13.138 ( 6.064 -3.350 -1.454) 7.079 13.342 ( 2.290 -0.483 2.937) 3.756 13.374 ( -0.301 -13.805 4.488) 14.520 13.758 ( 5.973 -22.382 -4.188) 23.541 13.837 ( -11.429 15.159 -11.447) 22.169 14.124 ( -7.200 -14.461 -9.001) 18.492 ======================= Grid point 67 (30/45) ======================= q-point: (-0.50 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -3.284 8.435 -0.382) 9.060 0.908 ( 3.284 8.435 -0.382) 9.060 1.010 ( -3.046 1.532 2.775) 4.396 1.010 ( 3.046 1.532 2.775) 4.396 1.103 ( -0.341 -0.023 -0.762) 0.835 1.103 ( 0.341 -0.023 -0.762) 0.835 1.182 ( -2.228 -4.326 0.337) 4.878 1.182 ( 2.228 -4.326 0.337) 4.878 1.390 ( -1.569 1.504 -1.219) 2.493 1.390 ( 1.569 1.504 -1.219) 2.493 1.434 ( -1.625 -1.698 -1.323) 2.697 1.434 ( 1.625 -1.698 -1.323) 2.697 1.639 ( -5.094 3.758 0.443) 6.346 1.639 ( 5.094 3.758 0.443) 6.346 1.691 ( -4.827 -0.679 -1.150) 5.008 1.691 ( 4.827 -0.679 -1.150) 5.008 1.869 ( -1.811 6.872 1.963) 7.373 1.869 ( 1.811 6.872 1.963) 7.373 2.007 ( -2.122 -6.110 -0.099) 6.469 2.007 ( 2.122 -6.110 -0.099) 6.469 2.173 ( -1.906 3.910 -1.802) 4.708 2.173 ( 1.906 3.910 -1.802) 4.708 2.227 ( -2.952 -0.438 -1.178) 3.209 2.227 ( 2.952 -0.438 -1.178) 3.209 2.306 ( -1.580 1.357 -0.496) 2.141 2.306 ( 1.580 1.357 -0.496) 2.141 2.371 ( -2.212 -3.799 -0.608) 4.438 2.371 ( 2.212 -3.799 -0.608) 4.438 2.481 ( -0.532 -1.294 1.919) 2.375 2.481 ( 0.532 -1.294 1.919) 2.375 2.503 ( -0.501 -3.566 0.431) 3.627 2.503 ( 0.501 -3.566 0.431) 3.627 2.869 ( -1.312 3.426 1.837) 4.103 2.869 ( 1.312 3.426 1.837) 4.103 2.913 ( -2.098 -0.853 0.893) 2.434 2.913 ( 2.098 -0.853 0.893) 2.434 3.122 ( -1.112 1.684 4.609) 5.031 3.122 ( 1.112 1.684 4.609) 5.031 3.162 ( -1.053 -1.806 3.308) 3.913 3.162 ( 1.053 -1.806 3.308) 3.913 3.526 ( -2.019 4.328 0.972) 4.873 3.526 ( 2.019 4.328 0.972) 4.873 3.581 ( -1.789 -1.477 1.883) 2.988 3.581 ( 1.789 -1.477 1.883) 2.988 3.776 ( -1.104 3.889 -0.287) 4.053 3.776 ( 1.104 3.889 -0.287) 4.053 3.859 ( -0.960 -4.648 -0.047) 4.746 3.859 ( 0.960 -4.648 -0.047) 4.746 3.924 ( -5.601 3.035 0.280) 6.376 3.924 ( 5.601 3.035 0.280) 6.376 3.982 ( -2.707 -2.863 -0.287) 3.951 3.982 ( 2.707 -2.863 -0.287) 3.951 4.109 ( -9.556 2.628 -0.585) 9.928 4.109 ( 9.556 2.628 -0.585) 9.928 4.162 ( -11.269 -2.895 -2.018) 11.809 4.162 ( 11.269 -2.895 -2.018) 11.809 4.558 ( -4.248 0.894 -0.133) 4.343 4.558 ( 4.248 0.894 -0.133) 4.343 4.581 ( -4.129 -1.511 -0.045) 4.397 4.581 ( 4.129 -1.511 -0.045) 4.397 8.845 ( -0.302 29.077 -0.176) 29.079 8.845 ( 0.302 29.077 -0.176) 29.079 8.940 ( -0.049 3.043 -0.210) 3.051 8.940 ( 0.049 3.043 -0.210) 3.051 8.978 ( -0.491 0.842 -0.279) 1.014 8.978 ( 0.491 0.842 -0.279) 1.014 9.412 ( -3.005 -27.320 -0.733) 27.494 9.412 ( 3.005 -27.320 -0.733) 27.494 10.148 ( -0.343 17.777 -0.317) 17.783 10.148 ( 0.343 17.777 -0.317) 17.783 10.487 ( -0.235 -16.662 0.224) 16.666 10.487 ( 0.235 -16.662 0.224) 16.666 11.985 ( -4.332 10.260 2.602) 11.437 11.985 ( 4.332 10.260 2.602) 11.437 12.196 ( -2.650 -11.009 0.691) 11.345 12.196 ( 2.650 -11.009 0.691) 11.345 12.824 ( -4.052 24.542 4.040) 25.200 12.824 ( 4.052 24.542 4.040) 25.200 13.266 ( -5.413 -18.467 2.305) 19.382 13.266 ( 5.413 -18.467 2.305) 19.382 13.555 ( -12.965 18.351 -5.262) 23.077 13.555 ( 12.965 18.351 -5.262) 23.077 13.934 ( -9.613 -19.061 -6.425) 22.294 13.934 ( 9.613 -19.061 -6.425) 22.294 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 0.000 0.000 6.637) 6.637 0.446 ( 0.000 0.000 -3.965) 3.965 0.542 ( 0.000 0.000 9.220) 9.220 0.605 ( 0.000 0.000 1.445) 1.445 0.734 ( 0.000 0.000 1.357) 1.357 0.814 ( 0.000 0.000 9.221) 9.221 0.917 ( 0.000 0.000 1.609) 1.609 0.919 ( 0.000 0.000 -12.559) 12.559 0.956 ( 0.000 0.000 -3.169) 3.169 0.961 ( 0.000 0.000 -2.368) 2.368 1.419 ( 0.000 0.000 4.134) 4.134 1.501 ( 0.000 0.000 -3.340) 3.340 1.679 ( 0.000 0.000 1.054) 1.054 1.681 ( 0.000 0.000 0.948) 0.948 1.870 ( 0.000 0.000 0.280) 0.280 1.874 ( 0.000 0.000 -0.159) 0.159 1.882 ( 0.000 0.000 4.418) 4.418 1.984 ( 0.000 0.000 0.696) 0.696 1.986 ( 0.000 0.000 -4.751) 4.751 1.991 ( 0.000 0.000 -0.029) 0.029 2.042 ( 0.000 0.000 1.204) 1.204 2.077 ( 0.000 0.000 -2.021) 2.021 2.280 ( 0.000 0.000 1.690) 1.690 2.305 ( 0.000 0.000 -0.889) 0.889 2.356 ( 0.000 0.000 -0.189) 0.189 2.363 ( 0.000 0.000 -0.853) 0.853 2.415 ( 0.000 0.000 1.206) 1.206 2.431 ( 0.000 0.000 1.054) 1.054 2.439 ( 0.000 0.000 -0.700) 0.700 2.450 ( 0.000 0.000 -0.647) 0.647 2.493 ( 0.000 0.000 -0.326) 0.326 2.500 ( 0.000 0.000 -0.918) 0.918 2.681 ( 0.000 0.000 2.949) 2.949 2.773 ( 0.000 0.000 -5.100) 5.100 2.804 ( 0.000 0.000 0.681) 0.681 2.818 ( 0.000 0.000 -0.647) 0.647 3.006 ( 0.000 0.000 5.401) 5.401 3.066 ( 0.000 0.000 -0.386) 0.386 3.203 ( 0.000 0.000 3.128) 3.128 3.268 ( 0.000 0.000 -2.206) 2.206 3.360 ( 0.000 0.000 5.796) 5.796 3.410 ( 0.000 0.000 4.903) 4.903 3.477 ( 0.000 0.000 -2.910) 2.910 3.562 ( 0.000 0.000 0.210) 0.210 3.566 ( 0.000 0.000 -7.085) 7.085 3.571 ( 0.000 0.000 -0.557) 0.557 3.648 ( 0.000 0.000 0.549) 0.549 3.653 ( 0.000 0.000 0.099) 0.099 3.737 ( 0.000 0.000 1.050) 1.050 3.761 ( 0.000 0.000 -1.119) 1.119 4.116 ( 0.000 0.000 1.477) 1.477 4.148 ( 0.000 0.000 -1.542) 1.542 4.173 ( 0.000 0.000 3.013) 3.013 4.227 ( 0.000 0.000 -2.131) 2.131 4.472 ( 0.000 0.000 0.716) 0.716 4.485 ( 0.000 0.000 -0.948) 0.948 4.534 ( 0.000 0.000 6.775) 6.775 4.692 ( 0.000 0.000 -6.965) 6.965 5.071 ( 0.000 0.000 5.150) 5.150 5.196 ( 0.000 0.000 -6.070) 6.070 6.610 ( 0.000 0.000 0.180) 0.180 6.613 ( 0.000 0.000 -0.122) 0.122 8.481 ( 0.000 0.000 0.230) 0.230 8.487 ( 0.000 0.000 -0.292) 0.292 8.925 ( 0.000 0.000 -0.374) 0.374 8.931 ( 0.000 0.000 -1.039) 1.039 9.414 ( 0.000 0.000 0.771) 0.771 9.425 ( 0.000 0.000 -0.266) 0.266 10.534 ( 0.000 0.000 -0.187) 0.187 10.534 ( 0.000 0.000 -0.238) 0.238 10.658 ( 0.000 0.000 15.456) 15.456 10.913 ( 0.000 0.000 0.102) 0.102 10.915 ( 0.000 0.000 -0.002) 0.002 11.037 ( 0.000 0.000 -20.085) 20.085 11.286 ( 0.000 0.000 0.045) 0.045 11.288 ( 0.000 0.000 -0.148) 0.148 12.595 ( 0.000 0.000 9.240) 9.240 12.752 ( 0.000 0.000 -4.519) 4.519 12.987 ( 0.000 0.000 0.973) 0.973 13.041 ( 0.000 0.000 -4.718) 4.718 14.291 ( 0.000 0.000 10.510) 10.510 14.500 ( 0.000 0.000 -8.704) 8.704 14.501 ( 0.000 0.000 8.002) 8.002 14.661 ( 0.000 0.000 -7.098) 7.098 ======================= Grid point 91 (32/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( -8.596 0.000 12.755) 15.381 0.361 ( 2.269 0.000 4.934) 5.431 0.440 ( -0.679 0.000 -2.473) 2.565 0.614 ( -5.398 0.000 -10.687) 11.972 0.672 ( -8.946 0.000 -1.505) 9.072 0.699 ( -2.206 0.000 -3.207) 3.892 0.913 ( -0.160 0.000 0.909) 0.923 0.945 ( -1.272 0.000 -1.965) 2.340 0.979 ( 9.851 0.000 10.618) 14.484 1.136 ( 5.421 0.000 -4.652) 7.144 1.398 ( 0.239 0.000 4.812) 4.818 1.480 ( -0.846 0.000 -2.672) 2.802 1.625 ( -2.547 0.000 3.140) 4.043 1.675 ( -1.945 0.000 -1.654) 2.554 1.872 ( 0.164 0.000 0.254) 0.302 1.875 ( 0.053 0.000 -0.081) 0.097 1.906 ( 1.455 0.000 4.172) 4.418 1.987 ( 0.270 0.000 0.514) 0.580 1.992 ( 0.055 0.000 0.034) 0.064 1.996 ( 0.450 0.000 -3.583) 3.611 2.028 ( -1.862 0.000 1.479) 2.378 2.069 ( -1.667 0.000 -2.131) 2.705 2.275 ( 1.347 0.000 3.614) 3.857 2.354 ( 0.749 0.000 -3.119) 3.207 2.362 ( 0.649 0.000 0.120) 0.660 2.374 ( 0.745 0.000 -0.891) 1.162 2.425 ( -0.462 0.000 0.862) 0.978 2.435 ( 1.425 0.000 1.224) 1.878 2.442 ( -0.718 0.000 -0.659) 0.974 2.454 ( 0.817 0.000 -0.921) 1.231 2.492 ( 0.410 0.000 -1.734) 1.782 2.495 ( 0.721 0.000 -1.149) 1.356 2.730 ( 3.333 0.000 1.682) 3.733 2.804 ( 0.060 0.000 0.464) 0.468 2.806 ( 1.222 0.000 -4.657) 4.815 2.814 ( -0.316 0.000 -0.478) 0.573 3.065 ( 4.565 0.000 6.836) 8.220 3.153 ( 4.618 0.000 -0.925) 4.709 3.220 ( 1.930 0.000 4.341) 4.751 3.269 ( -0.341 0.000 1.212) 1.259 3.355 ( 1.403 0.000 6.399) 6.551 3.455 ( -0.063 0.000 -2.704) 2.705 3.552 ( 12.369 0.000 3.664) 12.900 3.568 ( 0.689 0.000 0.687) 0.973 3.584 ( 0.974 0.000 -0.706) 1.203 3.632 ( -0.953 0.000 0.820) 1.257 3.650 ( -0.610 0.000 -0.692) 0.923 3.702 ( 11.520 0.000 -10.344) 15.482 3.740 ( 0.303 0.000 0.859) 0.910 3.757 ( -0.333 0.000 -0.701) 0.776 4.116 ( -0.323 0.000 1.175) 1.218 4.140 ( -0.295 0.000 -1.109) 1.148 4.173 ( -0.377 0.000 1.876) 1.914 4.212 ( -1.155 0.000 -1.386) 1.804 4.332 ( -11.158 0.000 2.098) 11.353 4.376 ( -8.787 0.000 -2.143) 9.044 4.613 ( 4.228 0.000 2.587) 4.957 4.694 ( 0.399 0.000 -4.329) 4.347 5.017 ( -4.034 0.000 3.733) 5.496 5.105 ( -7.181 0.000 -3.820) 8.134 6.610 ( 0.045 0.000 0.136) 0.144 6.613 ( -0.041 0.000 -0.077) 0.087 8.482 ( 0.072 0.000 0.153) 0.169 8.486 ( -0.076 0.000 -0.215) 0.228 8.904 ( -1.351 0.000 -0.301) 1.384 8.913 ( -1.383 0.000 -1.213) 1.840 9.415 ( 0.145 0.000 0.618) 0.635 9.423 ( -0.149 0.000 -0.115) 0.188 10.534 ( 0.002 0.000 -0.196) 0.196 10.534 ( -0.013 0.000 -0.232) 0.232 10.695 ( 3.466 0.000 8.288) 8.984 10.914 ( 0.027 0.000 0.091) 0.094 10.915 ( -0.002 0.000 0.017) 0.017 10.952 ( -6.815 0.000 -15.158) 16.620 11.286 ( 0.021 0.000 0.015) 0.025 11.288 ( -0.034 0.000 -0.122) 0.127 12.655 ( 5.111 0.000 7.975) 9.473 12.781 ( 2.672 0.000 -3.538) 4.434 12.931 ( -5.590 0.000 1.449) 5.775 12.957 ( -5.328 0.000 -1.226) 5.467 14.303 ( 1.288 0.000 9.311) 9.400 14.414 ( -3.587 0.000 2.249) 4.234 14.609 ( 5.146 0.000 -2.093) 5.555 14.699 ( 1.911 0.000 -7.711) 7.944 ======================= Grid point 92 (33/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( -9.972 0.000 -1.894) 10.151 0.367 ( 9.972 0.000 -1.894) 10.151 0.411 ( -2.092 0.000 1.188) 2.405 0.411 ( 2.092 0.000 1.188) 2.405 0.650 ( -1.667 0.000 -4.424) 4.728 0.650 ( 1.667 0.000 -4.424) 4.728 0.920 ( -0.872 0.000 -0.705) 1.121 0.920 ( 0.872 0.000 -0.705) 1.121 1.141 ( -4.473 0.000 3.891) 5.929 1.141 ( 4.473 0.000 3.891) 5.929 1.448 ( -2.871 0.000 2.639) 3.899 1.448 ( 2.871 0.000 2.639) 3.899 1.620 ( -2.304 0.000 -0.742) 2.420 1.620 ( 2.304 0.000 -0.742) 2.420 1.875 ( -0.101 0.000 0.112) 0.150 1.875 ( 0.101 0.000 0.112) 0.150 1.950 ( -3.070 0.000 2.329) 3.854 1.950 ( 3.070 0.000 2.329) 3.854 1.992 ( -0.128 0.000 0.215) 0.250 1.992 ( 0.128 0.000 0.215) 0.250 2.030 ( -1.490 0.000 -2.757) 3.134 2.030 ( 1.490 0.000 -2.757) 3.134 2.320 ( -2.522 0.000 1.907) 3.162 2.320 ( 2.522 0.000 1.907) 3.162 2.378 ( -0.534 0.000 0.022) 0.534 2.378 ( 0.534 0.000 0.022) 0.534 2.424 ( -0.645 0.000 -0.272) 0.700 2.424 ( 0.645 0.000 -0.272) 0.700 2.460 ( -0.428 0.000 -0.304) 0.525 2.460 ( 0.428 0.000 -0.304) 0.525 2.508 ( -0.304 0.000 -2.753) 2.770 2.508 ( 0.304 0.000 -2.753) 2.770 2.792 ( -2.217 0.000 -2.003) 2.988 2.792 ( 2.217 0.000 -2.003) 2.988 2.807 ( -0.269 0.000 -0.030) 0.271 2.807 ( 0.269 0.000 -0.030) 0.271 3.154 ( -3.194 0.000 4.278) 5.338 3.154 ( 3.194 0.000 4.278) 5.338 3.253 ( -1.071 0.000 4.726) 4.846 3.253 ( 1.071 0.000 4.726) 4.846 3.428 ( -3.032 0.000 0.028) 3.032 3.428 ( 3.032 0.000 0.028) 3.032 3.588 ( -0.873 0.000 0.845) 1.215 3.588 ( 0.873 0.000 0.845) 1.215 3.630 ( -0.949 0.000 -0.867) 1.285 3.630 ( 0.949 0.000 -0.867) 1.285 3.748 ( -0.439 0.000 0.173) 0.472 3.748 ( 0.439 0.000 0.173) 0.472 3.886 ( -10.018 0.000 1.133) 10.082 3.886 ( 10.018 0.000 1.133) 10.082 4.063 ( -2.881 0.000 -3.400) 4.457 4.063 ( 2.881 0.000 -3.400) 4.457 4.179 ( -4.050 0.000 -0.754) 4.120 4.179 ( 4.050 0.000 -0.754) 4.120 4.199 ( -0.759 0.000 -1.655) 1.820 4.199 ( 0.759 0.000 -1.655) 1.820 4.688 ( -2.045 0.000 0.229) 2.057 4.688 ( 2.045 0.000 0.229) 2.057 4.980 ( -2.475 0.000 -0.358) 2.501 4.980 ( 2.475 0.000 -0.358) 2.501 6.611 ( -0.061 0.000 0.030) 0.068 6.611 ( 0.061 0.000 0.030) 0.068 8.484 ( -0.105 0.000 -0.031) 0.109 8.484 ( 0.105 0.000 -0.031) 0.109 8.891 ( -0.311 0.000 -0.894) 0.947 8.891 ( 0.311 0.000 -0.894) 0.947 9.419 ( -0.208 0.000 0.252) 0.326 9.419 ( 0.208 0.000 0.252) 0.326 10.534 ( -0.011 0.000 -0.215) 0.216 10.534 ( 0.011 0.000 -0.215) 0.216 10.802 ( -6.459 0.000 -4.479) 7.860 10.802 ( 6.459 0.000 -4.479) 7.860 10.914 ( -0.021 0.000 0.057) 0.061 10.914 ( 0.021 0.000 0.057) 0.061 11.287 ( -0.039 0.000 -0.056) 0.068 11.287 ( 0.039 0.000 -0.056) 0.068 12.787 ( -6.862 0.000 5.333) 8.691 12.787 ( 6.862 0.000 5.333) 8.691 12.857 ( -4.299 0.000 -1.962) 4.725 12.857 ( 4.299 0.000 -1.962) 4.725 14.346 ( -2.699 0.000 5.990) 6.571 14.346 ( 2.699 0.000 5.990) 6.571 14.695 ( -2.419 0.000 -5.085) 5.631 14.695 ( 2.419 0.000 -5.085) 5.631 ======================= Grid point 95 (34/45) ======================= q-point: ( 0.00 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 0.000 12.294 6.022) 13.690 0.584 ( 0.000 4.155 9.427) 10.302 0.667 ( 0.000 15.745 -2.465) 15.937 0.670 ( 0.000 8.802 -0.093) 8.802 0.766 ( 0.000 4.268 -1.518) 4.530 0.817 ( 0.000 5.049 4.909) 7.042 0.873 ( 0.000 1.360 -0.438) 1.428 0.895 ( 0.000 -1.322 -10.527) 10.609 1.090 ( 0.000 10.001 -0.666) 10.023 1.101 ( 0.000 10.069 -0.633) 10.088 1.382 ( 0.000 -2.926 4.321) 5.218 1.475 ( 0.000 -2.067 -4.003) 4.505 1.637 ( 0.000 -3.561 1.205) 3.760 1.647 ( 0.000 -3.238 0.347) 3.257 1.791 ( 0.000 -6.669 1.312) 6.797 1.802 ( 0.000 -4.981 0.860) 5.055 1.872 ( 0.000 -2.226 1.749) 2.830 1.944 ( 0.000 -2.240 -3.589) 4.231 2.031 ( 0.000 4.285 1.253) 4.464 2.055 ( 0.000 3.855 -1.276) 4.061 2.061 ( 0.000 1.529 2.728) 3.127 2.124 ( 0.000 3.856 -3.064) 4.925 2.272 ( 0.000 -1.149 1.555) 1.934 2.289 ( 0.000 -2.872 -0.214) 2.880 2.352 ( 0.000 -0.493 1.407) 1.490 2.361 ( 0.000 -1.587 0.221) 1.602 2.401 ( 0.000 -7.362 0.134) 7.363 2.418 ( 0.000 -4.652 -0.690) 4.703 2.452 ( 0.000 6.155 -0.164) 6.157 2.462 ( 0.000 7.124 -0.893) 7.180 2.585 ( 0.000 8.163 0.131) 8.164 2.585 ( 0.000 7.071 -0.712) 7.106 2.643 ( 0.000 1.503 0.700) 1.658 2.680 ( 0.000 -3.886 -2.782) 4.780 2.908 ( 0.000 5.040 2.800) 5.766 2.966 ( 0.000 6.795 -2.606) 7.278 3.051 ( 0.000 4.684 2.121) 5.142 3.072 ( 0.000 0.653 -0.193) 0.681 3.182 ( 0.000 -1.210 3.732) 3.923 3.217 ( 0.000 -8.034 3.072) 8.601 3.279 ( 0.000 -1.972 -0.024) 1.972 3.334 ( 0.000 -8.524 -3.036) 9.049 3.417 ( 0.000 0.384 5.996) 6.008 3.549 ( 0.000 -0.795 -4.923) 4.987 3.619 ( 0.000 1.195 -1.471) 1.896 3.623 ( 0.000 1.749 -0.774) 1.913 3.658 ( 0.000 1.512 1.043) 1.837 3.664 ( 0.000 1.085 0.329) 1.134 3.788 ( 0.000 4.994 -0.074) 4.994 3.793 ( 0.000 3.412 -0.685) 3.480 4.105 ( 0.000 -1.144 1.527) 1.908 4.136 ( 0.000 -1.135 -1.465) 1.854 4.145 ( 0.000 -2.764 2.616) 3.806 4.193 ( 0.000 -3.327 -1.912) 3.837 4.460 ( 0.000 -1.049 1.526) 1.852 4.480 ( 0.000 -0.455 -0.978) 1.079 4.539 ( 0.000 0.389 6.713) 6.725 4.692 ( 0.000 -0.151 -6.407) 6.408 4.942 ( 0.000 -9.900 3.326) 10.444 5.004 ( 0.000 -12.603 -1.213) 12.661 6.916 ( 0.000 27.809 2.149) 27.892 7.002 ( 0.000 31.551 -6.776) 32.270 8.556 ( 0.000 7.111 0.155) 7.113 8.560 ( 0.000 7.012 -0.237) 7.016 8.927 ( 0.000 0.417 -0.141) 0.441 8.937 ( 0.000 0.653 -1.108) 1.286 9.458 ( 0.000 4.663 0.605) 4.703 9.468 ( 0.000 4.487 -0.287) 4.497 10.432 ( 0.000 -10.975 8.035) 13.602 10.543 ( 0.000 -2.152 -2.590) 3.368 10.679 ( 0.000 4.227 3.698) 5.616 10.809 ( 0.000 -6.912 -7.107) 9.914 11.166 ( 0.000 22.517 2.362) 22.641 11.233 ( 0.000 17.063 -3.879) 17.498 11.427 ( 0.000 14.447 3.142) 14.785 11.556 ( 0.000 24.189 -10.828) 26.502 12.526 ( 0.000 -6.679 9.383) 11.517 12.695 ( 0.000 -5.436 -5.320) 7.606 12.921 ( 0.000 -6.512 1.151) 6.613 12.995 ( 0.000 -3.609 -7.267) 8.114 14.236 ( 0.000 -5.770 10.580) 12.051 14.434 ( 0.000 -6.875 8.287) 10.768 14.444 ( 0.000 -5.873 -8.606) 10.418 14.603 ( 0.000 -5.883 -7.679) 9.674 ======================= Grid point 96 (35/45) ======================= q-point: ( 0.25 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -6.859 5.734 10.288) 13.630 0.603 ( -0.166 15.263 0.711) 15.281 0.609 ( -7.585 6.484 -3.669) 10.632 0.662 ( -3.274 7.585 -6.385) 10.441 0.758 ( -0.469 11.459 -0.200) 11.471 0.764 ( -1.021 9.894 -1.808) 10.110 0.908 ( 4.717 0.053 3.980) 6.172 0.950 ( 0.686 1.697 -1.681) 2.485 1.094 ( 2.077 8.765 3.207) 9.561 1.172 ( 2.831 4.483 -3.086) 6.135 1.388 ( 1.932 -0.559 5.064) 5.448 1.480 ( 0.741 0.096 -3.213) 3.299 1.582 ( -3.050 -3.758 3.104) 5.750 1.636 ( -2.191 -3.679 -1.971) 4.714 1.784 ( -0.168 -6.848 1.459) 7.004 1.806 ( -0.396 -5.856 -0.494) 5.890 1.893 ( 1.974 -2.004 2.578) 3.816 1.954 ( 0.889 -1.662 -2.229) 2.919 2.038 ( 0.007 3.981 1.040) 4.114 2.049 ( -1.520 2.334 3.134) 4.193 2.064 ( 0.641 3.609 -1.652) 4.021 2.115 ( -1.545 3.739 -2.964) 5.015 2.247 ( -1.168 -1.674 1.661) 2.632 2.268 ( -1.214 -3.327 -0.400) 3.564 2.356 ( 0.955 -5.081 0.908) 5.249 2.390 ( 0.760 -5.327 -1.529) 5.594 2.395 ( 0.138 -1.925 0.715) 2.058 2.416 ( 0.064 -2.526 -0.782) 2.646 2.477 ( 1.898 7.564 1.012) 7.864 2.514 ( 2.877 5.900 -1.670) 6.774 2.572 ( -0.889 9.248 0.327) 9.297 2.589 ( -0.063 7.919 -1.777) 8.116 2.660 ( 1.406 -1.949 0.715) 2.507 2.696 ( 0.710 -4.425 -2.425) 5.096 2.932 ( 1.701 6.264 2.522) 6.963 2.985 ( 0.074 9.113 -2.626) 9.484 3.076 ( 1.819 0.650 2.834) 3.430 3.115 ( 2.141 -6.120 -0.218) 6.487 3.190 ( 1.237 -1.375 4.436) 4.806 3.230 ( 0.752 -1.953 2.051) 2.930 3.335 ( 4.131 -1.297 4.567) 6.293 3.380 ( 2.975 -5.028 0.002) 5.842 3.512 ( 9.770 -0.995 1.598) 9.950 3.562 ( 2.064 -0.944 -1.468) 2.703 3.629 ( 1.813 0.668 0.620) 2.029 3.639 ( -0.470 0.686 0.394) 0.920 3.663 ( 0.154 1.101 0.068) 1.114 3.721 ( 7.921 1.652 -6.196) 10.191 3.786 ( -0.046 4.181 0.274) 4.190 3.800 ( 1.058 4.302 -1.674) 4.736 4.106 ( -0.216 -1.111 1.229) 1.671 4.127 ( -0.162 -1.457 -0.367) 1.512 4.152 ( -0.083 -2.102 0.913) 2.293 4.183 ( -0.815 -2.967 -1.284) 3.334 4.332 ( -10.890 0.120 2.449) 11.163 4.378 ( -8.279 0.258 -2.015) 8.524 4.608 ( 3.725 -0.483 2.720) 4.637 4.687 ( -0.084 -0.715 -4.002) 4.067 4.878 ( -4.753 -10.865 3.050) 12.245 4.931 ( -5.937 -12.155 -1.047) 13.568 6.922 ( 0.565 28.163 1.340) 28.201 6.979 ( -1.781 30.812 -4.452) 31.183 8.557 ( 0.086 7.135 0.094) 7.136 8.560 ( -0.021 7.059 -0.195) 7.062 8.910 ( -1.118 0.747 -0.264) 1.370 8.920 ( -1.271 0.797 -1.212) 1.929 9.460 ( 0.166 4.684 0.489) 4.712 9.467 ( -0.086 4.560 -0.143) 4.563 10.456 ( 1.920 -9.809 3.957) 10.750 10.532 ( -1.070 -3.472 -2.607) 4.471 10.697 ( 1.642 2.983 2.786) 4.400 10.791 ( -1.692 -5.314 -5.467) 7.810 11.183 ( 1.544 25.160 1.234) 25.237 11.234 ( -0.087 21.192 -3.492) 21.478 11.417 ( -0.634 12.861 2.123) 13.050 11.499 ( -4.348 21.087 -6.776) 22.572 12.580 ( 4.692 -7.387 7.994) 11.853 12.720 ( 2.162 -6.179 -4.544) 7.969 12.867 ( -5.303 -5.922 1.167) 8.035 12.905 ( -5.784 -4.550 -2.611) 7.809 14.249 ( 1.331 -5.694 9.443) 11.107 14.358 ( -3.442 -5.879 2.995) 7.442 14.536 ( 4.569 -7.423 -2.689) 9.122 14.627 ( 1.083 -7.147 -7.899) 10.707 ======================= Grid point 97 (36/45) ======================= q-point: (-0.50 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -7.165 5.371 -0.171) 8.956 0.411 ( 7.165 5.371 -0.171) 8.956 0.613 ( -1.517 11.965 -3.084) 12.449 0.613 ( 1.517 11.965 -3.084) 12.449 0.758 ( -0.376 13.581 -0.508) 13.595 0.758 ( 0.376 13.581 -0.508) 13.595 0.951 ( -0.466 2.126 -0.525) 2.239 0.951 ( 0.466 2.126 -0.525) 2.239 1.167 ( -3.103 3.470 2.483) 5.276 1.167 ( 3.103 3.470 2.483) 5.276 1.459 ( -3.380 1.291 3.110) 4.771 1.459 ( 3.380 1.291 3.110) 4.771 1.575 ( -2.664 -4.186 -1.261) 5.120 1.575 ( 2.664 -4.186 -1.261) 5.120 1.790 ( -0.804 -6.623 -0.129) 6.673 1.790 ( 0.804 -6.623 -0.129) 6.673 1.946 ( -2.369 -1.932 1.498) 3.404 1.946 ( 2.369 -1.932 1.498) 3.404 2.026 ( -0.692 4.153 0.958) 4.318 2.026 ( 0.692 4.153 0.958) 4.318 2.081 ( -1.045 3.471 -2.195) 4.238 2.081 ( 1.045 3.471 -2.195) 4.238 2.244 ( -0.776 -3.279 0.388) 3.392 2.244 ( 0.776 -3.279 0.388) 3.392 2.378 ( -0.875 -5.615 0.584) 5.712 2.378 ( 0.875 -5.615 0.584) 5.712 2.414 ( -0.447 -1.829 -1.116) 2.189 2.414 ( 0.447 -1.829 -1.116) 2.189 2.520 ( -1.840 7.406 1.648) 7.807 2.520 ( 1.840 7.406 1.648) 7.807 2.578 ( -1.032 8.249 -2.902) 8.805 2.578 ( 1.032 8.249 -2.902) 8.805 2.690 ( -1.170 -4.107 -0.852) 4.354 2.690 ( 1.170 -4.107 -0.852) 4.354 2.967 ( -1.477 8.231 -0.096) 8.363 2.967 ( 1.477 8.231 -0.096) 8.363 3.112 ( -1.435 -5.515 1.301) 5.845 3.112 ( 1.435 -5.515 1.301) 5.845 3.223 ( -1.389 -0.839 4.594) 4.872 3.223 ( 1.389 -0.839 4.594) 4.872 3.398 ( -1.412 -2.059 2.283) 3.383 3.398 ( 1.412 -2.059 2.283) 3.383 3.611 ( -1.508 1.081 0.596) 1.949 3.611 ( 1.508 1.081 0.596) 1.949 3.630 ( -1.533 0.347 -1.023) 1.875 3.630 ( 1.533 0.347 -1.023) 1.875 3.781 ( -0.893 3.273 0.625) 3.450 3.781 ( 0.893 3.273 0.625) 3.450 3.899 ( -8.929 1.140 0.662) 9.026 3.899 ( 8.929 1.140 0.662) 9.026 4.066 ( -1.999 0.189 -2.539) 3.237 4.066 ( 1.999 0.189 -2.539) 3.237 4.163 ( -3.090 -1.887 -0.091) 3.622 4.163 ( 3.090 -1.887 -0.091) 3.622 4.183 ( -2.604 -1.265 -2.648) 3.924 4.183 ( 2.604 -1.265 -2.648) 3.924 4.677 ( -2.087 -1.134 0.455) 2.418 4.677 ( 2.087 -1.134 0.455) 2.418 4.826 ( -1.836 -11.685 0.355) 11.834 4.826 ( 1.836 -11.685 0.355) 11.834 6.942 ( -1.412 29.277 -0.933) 29.326 6.942 ( 1.412 29.277 -0.933) 29.326 8.559 ( -0.076 7.136 -0.057) 7.137 8.559 ( 0.076 7.136 -0.057) 7.137 8.900 ( -0.310 0.949 -0.888) 1.336 8.900 ( 0.310 0.949 -0.888) 1.336 9.464 ( -0.179 4.667 0.187) 4.674 9.464 ( 0.179 4.667 0.187) 4.674 10.499 ( -1.919 -6.715 -1.230) 7.092 10.499 ( 1.919 -6.715 -1.230) 7.092 10.743 ( -2.513 -0.944 -0.977) 2.857 10.743 ( 2.513 -0.944 -0.977) 2.857 11.219 ( -1.440 27.772 -1.597) 27.855 11.219 ( 1.440 27.772 -1.597) 27.855 11.424 ( -1.909 13.156 -0.794) 13.317 11.424 ( 1.909 13.156 -0.794) 13.317 12.703 ( -6.116 -8.569 4.212) 11.339 12.703 ( 6.116 -8.569 4.212) 11.339 12.808 ( -3.320 -4.348 -1.926) 5.800 12.808 ( 3.320 -4.348 -1.926) 5.800 14.292 ( -2.668 -5.708 6.360) 8.953 14.292 ( 2.668 -5.708 6.360) 8.953 14.615 ( -2.401 -8.038 -5.478) 10.019 14.615 ( 2.401 -8.038 -5.478) 10.019 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 5.441 8.499) 10.092 0.688 ( 0.000 4.609 8.641) 9.794 0.832 ( 0.000 5.040 -3.259) 6.002 0.837 ( 0.000 8.925 -1.380) 9.032 0.864 ( 0.000 6.670 -4.469) 8.029 0.874 ( 0.000 -0.134 -8.262) 8.263 1.102 ( 0.000 16.168 0.225) 16.169 1.107 ( 0.000 15.951 -0.476) 15.959 1.286 ( 0.000 9.668 0.893) 9.709 1.296 ( 0.000 9.305 0.326) 9.311 1.350 ( 0.000 1.389 4.205) 4.428 1.443 ( 0.000 -0.418 -3.192) 3.219 1.574 ( 0.000 -3.738 0.261) 3.748 1.583 ( 0.000 -1.069 -1.191) 1.600 1.653 ( 0.000 -7.418 2.695) 7.893 1.693 ( 0.000 -6.400 -0.759) 6.445 1.825 ( 0.000 -2.589 1.607) 3.047 1.891 ( 0.000 -3.466 -3.611) 5.006 2.069 ( 0.000 -0.779 2.798) 2.904 2.115 ( 0.000 0.838 -1.691) 1.888 2.122 ( 0.000 4.223 1.856) 4.613 2.167 ( 0.000 -1.627 -0.760) 1.796 2.216 ( 0.000 0.350 -1.060) 1.116 2.221 ( 0.000 -3.874 -0.005) 3.874 2.301 ( 0.000 -1.533 1.392) 2.070 2.338 ( 0.000 -1.502 -1.594) 2.190 2.363 ( 0.000 0.476 2.558) 2.602 2.401 ( 0.000 1.675 -0.380) 1.718 2.530 ( 0.000 -0.060 -0.060) 0.085 2.543 ( 0.000 0.981 -0.892) 1.326 2.651 ( 0.000 3.188 0.102) 3.189 2.663 ( 0.000 5.087 -0.663) 5.130 2.731 ( 0.000 4.818 2.196) 5.295 2.778 ( 0.000 7.257 -1.377) 7.387 2.871 ( 0.000 -9.701 2.556) 10.032 2.920 ( 0.000 -8.479 -0.792) 8.516 3.087 ( 0.000 -1.192 3.842) 4.023 3.124 ( 0.000 2.478 0.135) 2.482 3.181 ( 0.000 6.131 -1.115) 6.231 3.182 ( 0.000 -1.003 -1.508) 1.811 3.267 ( 0.000 4.339 1.892) 4.733 3.286 ( 0.000 2.362 0.305) 2.382 3.432 ( 0.000 0.949 4.631) 4.728 3.534 ( 0.000 -1.214 -3.675) 3.871 3.611 ( 0.000 -0.747 0.768) 1.071 3.637 ( 0.000 0.456 -1.125) 1.213 3.693 ( 0.000 2.014 -0.249) 2.030 3.699 ( 0.000 2.516 -1.002) 2.708 3.871 ( 0.000 3.958 0.545) 3.995 3.889 ( 0.000 4.803 -0.975) 4.901 4.070 ( 0.000 -3.725 1.828) 4.149 4.079 ( 0.000 -2.589 1.783) 3.143 4.107 ( 0.000 -2.336 -0.971) 2.530 4.112 ( 0.000 -4.323 -1.948) 4.742 4.443 ( 0.000 -0.464 2.215) 2.263 4.471 ( 0.000 -0.397 -1.039) 1.113 4.545 ( 0.000 0.196 6.219) 6.222 4.671 ( 0.000 -2.596 -2.960) 3.937 4.797 ( 0.000 -4.094 0.222) 4.100 4.838 ( 0.000 -5.031 -1.540) 5.261 7.532 ( 0.000 34.657 2.906) 34.779 7.630 ( 0.000 33.082 -6.568) 33.727 8.714 ( 0.000 8.475 0.132) 8.476 8.717 ( 0.000 8.479 -0.207) 8.482 8.944 ( 0.000 1.192 0.020) 1.192 8.955 ( 0.000 1.139 -1.016) 1.526 9.594 ( 0.000 9.638 0.158) 9.639 9.598 ( 0.000 9.284 -0.253) 9.288 10.160 ( 0.000 -16.856 8.131) 18.714 10.331 ( 0.000 -18.069 -7.411) 19.530 10.768 ( 0.000 3.221 0.721) 3.300 10.788 ( 0.000 1.524 -1.231) 1.959 11.552 ( 0.000 15.117 3.286) 15.470 11.602 ( 0.000 20.037 -1.377) 20.084 11.842 ( 0.000 26.612 7.669) 27.695 12.031 ( 0.000 21.234 -10.425) 23.655 12.401 ( 0.000 -3.001 10.889) 11.295 12.586 ( 0.000 -4.755 -4.715) 6.696 12.764 ( 0.000 -9.035 3.643) 9.742 12.981 ( 0.000 4.845 -19.001) 19.609 14.072 ( 0.000 -11.431 10.477) 15.506 14.247 ( 0.000 -12.398 9.147) 15.407 14.273 ( 0.000 -12.095 -8.170) 14.596 14.445 ( 0.000 -10.385 -9.345) 13.971 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.25 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -3.955 8.534 7.048) 11.754 0.692 ( -7.870 5.387 -5.012) 10.774 0.808 ( 0.201 9.237 -0.681) 9.264 0.826 ( -0.298 8.200 -1.657) 8.371 0.863 ( 3.579 2.884 2.798) 5.380 0.958 ( 2.487 0.592 -3.355) 4.218 1.102 ( 0.021 16.761 0.079) 16.761 1.112 ( 0.806 15.771 -0.574) 15.802 1.266 ( -0.737 8.192 1.075) 8.295 1.290 ( -0.805 6.805 -0.987) 6.923 1.397 ( 3.629 1.985 4.591) 6.180 1.464 ( 0.579 -2.145 -0.468) 2.270 1.540 ( -0.968 0.367 -0.527) 1.162 1.564 ( -2.582 -1.929 -1.647) 3.619 1.645 ( -0.143 -7.345 1.610) 7.521 1.684 ( -0.988 -6.704 -1.445) 6.928 1.848 ( 2.302 -2.517 2.873) 4.459 1.916 ( 1.520 -2.237 -2.718) 3.834 2.059 ( -0.802 -1.501 3.295) 3.708 2.120 ( -0.733 3.044 1.066) 3.307 2.122 ( 0.569 1.775 -1.298) 2.271 2.152 ( -1.517 -1.916 -1.601) 2.922 2.199 ( -1.119 -1.819 0.343) 2.163 2.215 ( -1.111 -1.160 -0.686) 1.747 2.290 ( -0.357 -1.115 -0.179) 1.184 2.296 ( -0.342 -1.410 -0.227) 1.469 2.391 ( 0.564 -0.396 0.259) 0.736 2.406 ( 0.079 1.031 -0.507) 1.152 2.571 ( 2.764 -0.876 1.169) 3.127 2.594 ( 2.723 -0.371 -0.507) 2.795 2.648 ( 0.016 2.912 0.174) 2.917 2.661 ( -0.428 4.990 -0.666) 5.052 2.736 ( 0.520 6.842 1.127) 6.953 2.771 ( -0.604 7.529 -1.721) 7.747 2.885 ( 1.527 -9.311 3.568) 10.087 2.939 ( 0.424 -9.999 -0.716) 10.034 3.116 ( 0.240 4.282 -0.946) 4.391 3.128 ( 0.605 3.554 -1.733) 4.000 3.204 ( 2.053 1.668 4.895) 5.564 3.238 ( 1.237 1.360 2.380) 3.007 3.328 ( 4.145 1.987 2.912) 5.442 3.341 ( 5.608 1.969 1.320) 6.089 3.514 ( 8.961 0.839 0.874) 9.043 3.557 ( 4.410 0.225 -2.087) 4.884 3.623 ( 1.073 -0.215 1.586) 1.927 3.647 ( 1.143 0.104 0.360) 1.202 3.684 ( -0.184 1.419 0.548) 1.532 3.751 ( 5.610 1.296 -5.710) 8.109 3.871 ( -0.054 4.089 0.678) 4.145 3.891 ( 0.401 4.460 -1.126) 4.618 4.069 ( -0.055 -3.466 1.527) 3.788 4.082 ( 0.383 -2.398 1.560) 2.886 4.105 ( -0.547 -4.122 -1.510) 4.424 4.111 ( 0.239 -2.531 -1.094) 2.768 4.339 ( -9.996 0.611 2.904) 10.427 4.387 ( -7.426 0.670 -1.942) 7.704 4.596 ( 2.686 -0.790 2.841) 3.989 4.665 ( -0.705 -2.177 -1.948) 3.005 4.704 ( -6.355 -6.035 1.941) 8.977 4.760 ( -6.136 -5.586 -1.997) 8.535 7.542 ( 0.894 34.688 1.849) 34.749 7.609 ( -1.706 33.670 -4.634) 34.030 8.715 ( 0.096 8.447 0.064) 8.447 8.717 ( -0.004 8.436 -0.157) 8.437 8.933 ( -0.750 1.472 -0.184) 1.663 8.942 ( -0.981 1.390 -1.044) 1.996 9.596 ( 0.135 9.582 0.132) 9.584 9.599 ( 0.021 9.334 -0.159) 9.335 10.190 ( 2.535 -17.034 4.751) 17.865 10.309 ( -2.019 -17.806 -5.958) 18.885 10.773 ( 0.483 2.924 0.601) 3.024 10.789 ( -0.018 1.757 -0.869) 1.961 11.597 ( 3.877 16.507 3.879) 17.394 11.657 ( 4.278 18.621 -1.465) 19.162 11.829 ( -0.797 30.147 6.474) 30.844 11.989 ( -3.983 24.565 -8.129) 26.180 12.430 ( 2.910 -5.194 7.650) 9.694 12.595 ( 0.257 -5.003 -5.565) 7.488 12.728 ( -2.832 -7.945 2.179) 8.712 12.854 ( -9.325 2.262 -11.290) 14.817 14.085 ( 1.329 -11.444 9.600) 14.996 14.189 ( -3.101 -11.711 4.745) 13.011 14.337 ( 3.607 -13.127 -3.754) 14.121 14.443 ( -0.621 -11.730 -8.917) 14.748 ======================= Grid point 102 (39/45) ======================= q-point: (-0.50 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -4.176 8.882 0.448) 9.825 0.552 ( 4.176 8.882 0.448) 9.825 0.802 ( -0.735 9.732 -3.923) 10.519 0.802 ( 0.735 9.732 -3.923) 10.519 0.952 ( -2.848 1.391 2.704) 4.166 0.952 ( 2.848 1.391 2.704) 4.166 1.116 ( -0.733 16.760 -0.780) 16.794 1.116 ( 0.733 16.760 -0.780) 16.794 1.270 ( -1.075 6.138 0.420) 6.245 1.270 ( 1.075 6.138 0.420) 6.245 1.454 ( -1.533 -3.877 1.446) 4.412 1.454 ( 1.533 -3.877 1.446) 4.412 1.531 ( -0.538 2.480 0.389) 2.568 1.531 ( 0.538 2.480 0.389) 2.568 1.657 ( -1.274 -6.867 -1.130) 7.075 1.657 ( 1.274 -6.867 -1.130) 7.075 1.907 ( -2.496 -1.948 1.825) 3.654 1.907 ( 2.496 -1.948 1.825) 3.654 2.074 ( -2.614 -0.939 -0.607) 2.844 2.074 ( 2.614 -0.939 -0.607) 2.844 2.130 ( -0.314 1.837 0.426) 1.912 2.130 ( 0.314 1.837 0.426) 1.912 2.195 ( -0.636 -1.518 -1.213) 2.045 2.195 ( 0.636 -1.518 -1.213) 2.045 2.293 ( -0.234 -1.658 0.106) 1.678 2.293 ( 0.234 -1.658 0.106) 1.678 2.401 ( -0.442 -0.035 -0.529) 0.690 2.401 ( 0.442 -0.035 -0.529) 0.690 2.613 ( -1.097 -3.037 0.067) 3.230 2.613 ( 1.097 -3.037 0.067) 3.230 2.652 ( -0.666 5.424 0.924) 5.542 2.652 ( 0.666 5.424 0.924) 5.542 2.753 ( -0.981 8.001 -1.173) 8.146 2.753 ( 0.981 8.001 -1.173) 8.146 2.924 ( -1.638 -9.512 1.607) 9.784 2.924 ( 1.638 -9.512 1.607) 9.784 3.125 ( -0.520 4.969 -1.895) 5.343 3.125 ( 0.520 4.969 -1.895) 5.343 3.233 ( -1.021 1.039 4.204) 4.449 3.233 ( 1.021 1.039 4.204) 4.449 3.381 ( -1.202 0.995 2.697) 3.116 3.381 ( 1.202 0.995 2.697) 3.116 3.623 ( -1.292 0.669 1.164) 1.863 3.623 ( 1.292 0.669 1.164) 1.863 3.650 ( -2.160 1.661 -1.002) 2.903 3.650 ( 2.160 1.661 -1.002) 2.903 3.848 ( -4.696 3.045 1.680) 5.844 3.848 ( 4.696 3.045 1.680) 5.844 3.926 ( -5.034 1.508 -1.026) 5.354 3.926 ( 5.034 1.508 -1.026) 5.354 4.061 ( -1.845 -1.021 -0.143) 2.114 4.061 ( 1.845 -1.021 -0.143) 2.114 4.109 ( -1.742 -3.098 -0.317) 3.569 4.109 ( 1.742 -3.098 -0.317) 3.569 4.159 ( -6.957 -1.244 -3.260) 7.783 4.159 ( 6.957 -1.244 -3.260) 7.783 4.632 ( -0.921 -4.878 1.680) 5.241 4.632 ( 0.921 -4.878 1.680) 5.241 4.662 ( -2.127 -3.334 -0.605) 4.001 4.662 ( 2.127 -3.334 -0.605) 4.001 7.570 ( -1.723 34.471 -0.992) 34.528 7.570 ( 1.723 34.471 -0.992) 34.528 8.717 ( -0.043 8.407 -0.049) 8.407 8.717 ( 0.043 8.407 -0.049) 8.407 8.926 ( -0.278 1.668 -0.739) 1.845 8.926 ( 0.278 1.668 -0.739) 1.845 9.598 ( -0.084 9.454 0.022) 9.455 9.598 ( 0.084 9.454 0.022) 9.455 10.253 ( -3.053 -17.368 -1.515) 17.699 10.253 ( 3.053 -17.368 -1.515) 17.699 10.784 ( -0.440 2.315 -0.017) 2.357 10.784 ( 0.440 2.315 -0.017) 2.357 11.684 ( -2.988 16.848 3.819) 17.532 11.684 ( 2.988 16.848 3.819) 17.532 11.875 ( -5.641 31.796 -2.821) 32.415 11.875 ( 5.641 31.796 -2.821) 32.415 12.530 ( -5.997 -6.160 -0.630) 8.620 12.530 ( 5.997 -6.160 -0.630) 8.620 12.714 ( -2.976 -4.278 -1.900) 5.547 12.714 ( 2.976 -4.278 -1.900) 5.547 14.128 ( -2.575 -11.511 7.203) 13.821 14.128 ( 2.575 -11.511 7.203) 13.821 14.407 ( -2.707 -13.230 -6.476) 14.977 14.407 ( 2.707 -13.230 -6.476) 14.977 ======================= Grid point 105 (40/45) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 5.904 5.141) 7.828 0.805 ( 0.000 7.371 6.910) 10.104 0.895 ( 0.000 2.666 -4.667) 5.375 0.938 ( 0.000 6.601 -5.171) 8.386 1.025 ( 0.000 8.448 -1.944) 8.669 1.027 ( 0.000 10.071 -1.824) 10.235 1.216 ( 0.000 -2.624 0.504) 2.672 1.224 ( 0.000 -1.411 -0.405) 1.468 1.434 ( 0.000 4.076 1.160) 4.238 1.436 ( 0.000 2.454 1.142) 2.706 1.486 ( 0.000 6.808 3.294) 7.563 1.503 ( 0.000 -4.781 2.630) 5.457 1.521 ( 0.000 1.321 -1.606) 2.080 1.579 ( 0.000 0.306 1.202) 1.240 1.590 ( 0.000 7.421 -0.147) 7.423 1.615 ( 0.000 4.171 -5.947) 7.264 1.783 ( 0.000 -0.683 0.226) 0.719 1.821 ( 0.000 -3.030 -2.686) 4.049 2.043 ( 0.000 -0.911 1.055) 1.393 2.055 ( 0.000 -3.872 -0.263) 3.881 2.153 ( 0.000 -3.564 1.915) 4.046 2.183 ( 0.000 0.967 -0.226) 0.994 2.184 ( 0.000 2.188 0.932) 2.378 2.217 ( 0.000 -1.637 -2.568) 3.045 2.302 ( 0.000 1.119 0.268) 1.150 2.315 ( 0.000 -0.289 -0.869) 0.915 2.371 ( 0.000 0.010 2.754) 2.754 2.430 ( 0.000 0.824 -2.249) 2.395 2.519 ( 0.000 -0.073 1.503) 1.505 2.547 ( 0.000 -0.505 -0.817) 0.960 2.632 ( 0.000 -9.781 1.851) 9.955 2.645 ( 0.000 -11.095 1.445) 11.189 2.742 ( 0.000 2.577 0.506) 2.626 2.750 ( 0.000 2.624 -0.216) 2.633 2.864 ( 0.000 1.994 1.359) 2.413 2.883 ( 0.000 3.600 -0.805) 3.689 3.099 ( 0.000 1.838 2.435) 3.050 3.129 ( 0.000 0.106 -0.159) 0.191 3.204 ( 0.000 1.892 3.907) 4.341 3.259 ( 0.000 1.342 -1.043) 1.700 3.371 ( 0.000 5.795 0.958) 5.873 3.381 ( 0.000 5.801 -0.324) 5.810 3.444 ( 0.000 0.096 2.679) 2.680 3.495 ( 0.000 -2.552 -1.795) 3.120 3.617 ( 0.000 1.513 2.015) 2.520 3.657 ( 0.000 1.830 -1.683) 2.486 3.744 ( 0.000 3.172 -0.681) 3.245 3.756 ( 0.000 3.215 -2.046) 3.811 3.924 ( 0.000 0.981 0.852) 1.300 3.934 ( 0.000 -2.161 0.026) 2.161 4.005 ( 0.000 -0.242 -0.006) 0.242 4.016 ( 0.000 -4.152 -0.722) 4.214 4.042 ( 0.000 -1.763 1.965) 2.640 4.077 ( 0.000 -1.471 -1.592) 2.167 4.444 ( 0.000 0.423 1.848) 1.896 4.467 ( 0.000 -0.062 -0.922) 0.924 4.543 ( 0.000 -0.388 4.940) 4.956 4.605 ( 0.000 -3.495 1.466) 3.790 4.768 ( 0.000 -0.160 -2.664) 2.669 4.784 ( 0.000 -1.271 -2.542) 2.842 8.199 ( 0.000 34.562 1.829) 34.611 8.254 ( 0.000 31.962 -3.304) 32.133 8.856 ( 0.000 6.087 0.139) 6.089 8.859 ( 0.000 6.056 -0.180) 6.059 8.966 ( 0.000 0.966 0.053) 0.968 8.974 ( 0.000 0.765 -0.715) 1.047 9.790 ( 0.000 -14.996 4.926) 15.784 9.824 ( 0.000 14.037 -0.177) 14.039 9.836 ( 0.000 8.777 0.431) 8.788 9.924 ( 0.000 -23.743 -5.671) 24.411 10.737 ( 0.000 -7.494 0.415) 7.505 10.743 ( 0.000 -7.759 -0.062) 7.759 11.762 ( 0.000 7.259 5.898) 9.353 11.863 ( 0.000 6.387 -3.263) 7.172 12.242 ( 0.000 12.340 2.427) 12.576 12.322 ( 0.000 4.769 -4.894) 6.834 12.531 ( 0.000 9.229 1.810) 9.405 12.584 ( 0.000 11.351 -3.426) 11.857 12.711 ( 0.000 14.447 20.928) 25.430 13.214 ( 0.000 17.164 -25.733) 30.932 13.799 ( 0.000 -16.982 9.764) 19.588 13.971 ( 0.000 -16.218 10.652) 19.403 13.981 ( 0.000 -18.303 -7.470) 19.768 14.215 ( 0.000 -13.525 -11.752) 17.918 ======================= Grid point 106 (41/45) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -1.677 9.440 4.697) 10.676 0.816 ( -4.579 7.005 -3.449) 9.051 0.905 ( 4.999 4.550 4.978) 8.395 0.986 ( 1.589 4.917 -2.925) 5.938 1.003 ( -0.977 8.447 -2.124) 8.765 1.019 ( -1.072 8.330 -2.412) 8.739 1.222 ( 0.861 -2.946 0.755) 3.161 1.237 ( 1.177 -1.865 -0.766) 2.334 1.396 ( -2.511 2.393 1.629) 3.832 1.414 ( -2.367 2.715 -0.046) 3.602 1.487 ( 0.168 1.877 2.011) 2.756 1.505 ( -0.118 -1.458 0.578) 1.573 1.520 ( -1.725 3.833 1.456) 4.448 1.559 ( -1.786 5.715 -1.870) 6.273 1.569 ( 1.327 -0.250 0.296) 1.382 1.631 ( 0.742 4.654 -4.160) 6.286 1.809 ( 2.993 -0.686 3.229) 4.456 1.881 ( 3.416 -0.728 -3.129) 4.689 2.015 ( -1.957 -1.945 2.820) 3.945 2.069 ( 0.034 -2.811 -1.941) 3.416 2.140 ( -0.480 -2.221 1.266) 2.602 2.168 ( -1.040 1.514 1.518) 2.383 2.176 ( -1.353 -0.731 -1.641) 2.249 2.207 ( -0.468 -0.045 -1.598) 1.666 2.289 ( -0.005 0.694 -0.344) 0.775 2.302 ( -0.780 0.737 -1.441) 1.796 2.385 ( 0.573 -0.633 1.916) 2.097 2.425 ( -0.711 0.317 -1.438) 1.635 2.541 ( 1.317 -1.450 1.419) 2.419 2.559 ( 0.639 -1.966 0.103) 2.070 2.627 ( 0.204 -7.964 1.370) 8.083 2.636 ( -0.296 -9.225 0.707) 9.257 2.795 ( 2.821 3.846 0.968) 4.866 2.811 ( 3.590 2.393 -0.518) 4.346 2.868 ( -0.026 2.313 1.309) 2.658 2.887 ( 0.077 3.868 -0.840) 3.959 3.157 ( 2.691 1.022 1.029) 3.057 3.159 ( 1.791 0.372 0.787) 1.992 3.230 ( 1.826 1.301 4.646) 5.159 3.261 ( -0.200 0.558 1.848) 1.941 3.417 ( 1.642 5.369 1.162) 5.733 3.422 ( 3.608 5.402 0.539) 6.519 3.536 ( 10.201 1.176 0.406) 10.277 3.554 ( 8.288 -0.314 -0.927) 8.345 3.638 ( 3.088 1.514 1.695) 3.834 3.655 ( -0.189 0.996 -0.153) 1.025 3.728 ( -0.943 3.135 -0.192) 3.279 3.774 ( 2.401 1.295 -4.674) 5.412 3.924 ( -0.035 0.685 0.771) 1.032 3.936 ( 0.173 -1.730 -0.181) 1.748 4.005 ( 0.080 -0.790 0.337) 0.863 4.014 ( -0.206 -3.794 -0.179) 3.804 4.047 ( 0.486 -1.749 1.244) 2.201 4.077 ( 0.012 -1.530 -1.528) 2.162 4.357 ( -8.960 1.251 2.782) 9.465 4.401 ( -7.096 0.666 -1.671) 7.320 4.573 ( 1.094 -1.642 2.635) 3.292 4.593 ( -1.045 -3.273 3.126) 4.645 4.662 ( -7.028 -0.525 -2.221) 7.389 4.695 ( -6.360 -1.864 -3.355) 7.428 8.207 ( 0.692 34.392 1.208) 34.420 8.245 ( -0.739 32.588 -2.366) 32.683 8.855 ( -0.018 5.968 0.078) 5.968 8.858 ( -0.112 5.962 -0.123) 5.964 8.960 ( -0.425 1.187 -0.081) 1.263 8.967 ( -0.604 1.018 -0.698) 1.374 9.808 ( 1.288 -7.009 2.619) 7.593 9.825 ( 0.096 14.287 -0.161) 14.288 9.839 ( 0.571 -0.363 0.680) 0.959 9.910 ( -1.296 -22.994 -4.556) 23.477 10.739 ( 0.193 -7.629 0.462) 7.646 10.745 ( 0.086 -7.826 -0.032) 7.826 11.819 ( 4.661 7.165 5.761) 10.308 11.902 ( 2.622 6.243 -1.748) 6.993 12.261 ( 1.700 11.318 2.233) 11.661 12.324 ( -0.022 3.487 -2.955) 4.571 12.528 ( -0.034 11.939 3.318) 12.392 12.591 ( -0.567 10.738 1.012) 10.800 12.700 ( 1.160 15.726 8.935) 18.124 13.080 ( -11.191 19.023 -21.250) 30.637 13.813 ( 1.329 -16.940 9.287) 19.364 13.915 ( -2.948 -16.773 5.662) 17.947 14.041 ( 3.380 -17.728 -3.315) 18.349 14.189 ( -2.466 -14.779 -10.720) 18.423 ======================= Grid point 107 (42/45) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -2.528 9.824 0.716) 10.169 0.734 ( 2.528 9.824 0.716) 10.169 0.985 ( -1.224 7.730 -1.848) 8.041 0.985 ( 1.224 7.730 -1.848) 8.041 0.995 ( -1.648 4.686 0.870) 5.043 0.995 ( 1.648 4.686 0.870) 5.043 1.251 ( -0.911 -3.983 0.028) 4.086 1.251 ( 0.911 -3.983 0.028) 4.086 1.366 ( -0.911 3.472 0.161) 3.593 1.366 ( 0.911 3.472 0.161) 3.593 1.494 ( -0.313 -2.223 1.667) 2.797 1.494 ( 0.313 -2.223 1.667) 2.796 1.513 ( -0.978 5.582 -1.629) 5.897 1.513 ( 0.978 5.582 -1.629) 5.897 1.622 ( -1.783 3.361 -0.730) 3.874 1.622 ( 1.783 3.361 -0.730) 3.874 1.883 ( -3.219 -0.051 2.863) 4.308 1.883 ( 3.219 -0.051 2.863) 4.308 2.025 ( -3.109 -2.277 -2.149) 4.412 2.025 ( 3.109 -2.277 -2.149) 4.412 2.145 ( -0.543 -0.696 1.024) 1.352 2.145 ( 0.543 -0.696 1.024) 1.352 2.188 ( -1.871 0.400 -1.955) 2.735 2.188 ( 1.871 0.400 -1.955) 2.735 2.287 ( -0.319 0.266 -0.320) 0.524 2.287 ( 0.319 0.266 -0.320) 0.524 2.404 ( -1.105 -0.210 -0.093) 1.128 2.404 ( 1.105 -0.210 -0.093) 1.128 2.560 ( -0.488 -2.345 1.041) 2.612 2.560 ( 0.488 -2.345 1.041) 2.612 2.634 ( -0.194 -7.832 0.693) 7.865 2.634 ( 0.194 -7.832 0.693) 7.865 2.841 ( -1.382 2.488 1.326) 3.140 2.841 ( 1.382 2.488 1.326) 3.140 2.873 ( -1.278 4.047 -1.027) 4.367 2.873 ( 1.278 4.047 -1.027) 4.367 3.182 ( -0.104 1.485 0.829) 1.704 3.182 ( 0.104 1.485 0.829) 1.704 3.248 ( -0.579 0.349 3.452) 3.517 3.248 ( 0.579 0.349 3.452) 3.517 3.443 ( -0.781 4.981 0.758) 5.098 3.443 ( 0.781 4.981 0.758) 5.098 3.638 ( -1.518 0.526 2.036) 2.594 3.638 ( 1.518 0.526 2.036) 2.594 3.697 ( -2.285 3.270 -0.804) 4.069 3.697 ( 2.285 3.270 -0.804) 4.069 3.888 ( -6.939 0.962 0.935) 7.068 3.888 ( 6.939 0.962 0.935) 7.068 3.937 ( -3.493 -0.806 -0.549) 3.627 3.937 ( 3.493 -0.806 -0.549) 3.627 4.012 ( -0.908 -3.004 -0.418) 3.166 4.012 ( 0.908 -3.004 -0.418) 3.166 4.084 ( -7.496 0.254 0.594) 7.524 4.084 ( 7.496 0.254 0.594) 7.524 4.137 ( -10.214 -1.051 -2.909) 10.672 4.137 ( 10.214 -1.051 -2.909) 10.672 4.565 ( -1.637 -1.701 0.500) 2.414 4.565 ( 1.637 -1.701 0.500) 2.414 4.619 ( -1.782 -2.079 0.039) 2.739 4.619 ( 1.782 -2.079 0.039) 2.739 8.226 ( -0.984 33.716 -0.429) 33.733 8.226 ( 0.984 33.716 -0.429) 33.733 8.856 ( -0.048 5.853 -0.019) 5.853 8.856 ( 0.048 5.853 -0.019) 5.853 8.956 ( -0.198 1.332 -0.452) 1.420 8.956 ( 0.198 1.332 -0.452) 1.420 9.823 ( -0.283 11.927 0.286) 11.934 9.823 ( 0.283 11.927 0.286) 11.934 9.872 ( -2.085 -20.029 -1.446) 20.189 9.872 ( 2.085 -20.029 -1.446) 20.189 10.744 ( -0.187 -7.827 0.253) 7.833 10.744 ( 0.187 -7.827 0.253) 7.833 11.911 ( -2.611 6.670 3.076) 7.795 11.911 ( 2.611 6.670 3.076) 7.795 12.304 ( -1.942 6.575 1.314) 6.981 12.304 ( 1.942 6.575 1.314) 6.981 12.549 ( -2.127 10.819 4.539) 11.924 12.549 ( 2.127 10.819 4.539) 11.924 12.828 ( -10.352 20.052 -10.550) 24.911 12.828 ( 10.352 20.052 -10.550) 24.911 13.855 ( -2.570 -16.864 7.788) 18.753 13.855 ( 2.570 -16.864 7.788) 18.753 14.119 ( -3.779 -16.829 -7.443) 18.785 14.119 ( 3.779 -16.829 -7.443) 18.785 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.00 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.000 4.426 1.787) 4.773 0.915 ( 0.000 2.577 0.196) 2.584 0.997 ( 0.000 7.966 2.710) 8.415 1.064 ( 0.000 5.323 -2.952) 6.087 1.114 ( 0.000 -1.260 2.248) 2.577 1.136 ( 0.000 -4.021 0.625) 4.069 1.174 ( 0.000 3.144 -2.385) 3.946 1.178 ( 0.000 -1.604 -2.532) 2.997 1.396 ( 0.000 0.426 1.355) 1.420 1.436 ( 0.000 -1.174 -1.559) 1.952 1.452 ( 0.000 -3.007 0.431) 3.037 1.475 ( 0.000 -2.295 -0.722) 2.405 1.563 ( 0.000 3.053 5.201) 6.031 1.614 ( 0.000 -1.390 4.442) 4.655 1.689 ( 0.000 2.738 -5.528) 6.169 1.719 ( 0.000 0.651 -4.436) 4.483 1.863 ( 0.000 8.202 -0.432) 8.213 1.869 ( 0.000 7.218 -1.239) 7.323 1.989 ( 0.000 -3.270 0.426) 3.297 2.015 ( 0.000 -4.003 -1.451) 4.258 2.102 ( 0.000 -0.287 0.351) 0.453 2.130 ( 0.000 -3.429 -2.247) 4.100 2.235 ( 0.000 4.123 1.332) 4.332 2.237 ( 0.000 2.463 1.276) 2.774 2.307 ( 0.000 -3.102 1.713) 3.543 2.317 ( 0.000 -0.417 0.054) 0.420 2.336 ( 0.000 -1.495 0.826) 1.708 2.381 ( 0.000 -7.463 -2.059) 7.742 2.471 ( 0.000 -1.011 0.103) 1.016 2.485 ( 0.000 -2.585 -0.636) 2.662 2.549 ( 0.000 0.421 1.862) 1.909 2.557 ( 0.000 -0.532 1.085) 1.209 2.773 ( 0.000 0.887 1.555) 1.790 2.780 ( 0.000 0.316 1.062) 1.108 2.905 ( 0.000 1.801 0.291) 1.825 2.920 ( 0.000 0.458 -0.930) 1.037 3.141 ( 0.000 1.958 2.094) 2.866 3.148 ( 0.000 1.192 1.823) 2.178 3.226 ( 0.000 0.625 3.030) 3.094 3.250 ( 0.000 -1.650 1.105) 1.986 3.439 ( 0.000 -0.100 1.150) 1.154 3.445 ( 0.000 -0.211 0.824) 0.851 3.465 ( 0.000 2.482 0.262) 2.495 3.469 ( 0.000 1.495 -0.163) 1.504 3.664 ( 0.000 3.072 0.935) 3.211 3.694 ( 0.000 0.950 -1.798) 2.033 3.803 ( 0.000 2.795 -0.528) 2.845 3.808 ( 0.000 1.917 -1.378) 2.361 3.858 ( 0.000 -3.395 0.202) 3.401 3.879 ( 0.000 -4.197 -1.452) 4.441 3.992 ( 0.000 0.642 2.173) 2.266 4.011 ( 0.000 -1.223 2.303) 2.608 4.031 ( 0.000 1.311 -1.528) 2.013 4.053 ( 0.000 -1.114 -1.729) 2.057 4.456 ( 0.000 0.765 0.812) 1.116 4.466 ( 0.000 -0.165 -0.461) 0.490 4.536 ( 0.000 -0.096 3.664) 3.665 4.552 ( 0.000 -1.912 2.986) 3.546 4.770 ( 0.000 0.169 -2.818) 2.823 4.773 ( 0.000 -0.201 -2.708) 2.715 8.832 ( 0.000 30.316 -0.048) 30.316 8.835 ( 0.000 27.994 -0.381) 27.997 8.944 ( 0.000 3.574 0.122) 3.577 8.946 ( 0.000 3.516 -0.042) 3.516 8.974 ( 0.000 -0.329 0.013) 0.329 8.979 ( 0.000 -0.021 -0.552) 0.552 9.362 ( 0.000 -24.464 2.845) 24.629 9.424 ( 0.000 -27.897 -2.883) 28.045 10.140 ( 0.000 18.205 0.196) 18.206 10.148 ( 0.000 18.224 -0.500) 18.231 10.489 ( 0.000 -17.124 0.370) 17.128 10.495 ( 0.000 -16.962 -0.105) 16.963 11.886 ( 0.000 5.915 2.771) 6.532 11.934 ( 0.000 1.704 -1.833) 2.502 12.245 ( 0.000 -4.322 0.522) 4.353 12.259 ( 0.000 -5.144 -0.923) 5.227 12.860 ( 0.000 22.037 5.764) 22.779 12.968 ( 0.000 19.275 -4.869) 19.881 13.147 ( 0.000 23.351 15.799) 28.193 13.423 ( 0.000 -12.553 1.328) 12.623 13.528 ( 0.000 -2.555 -1.166) 2.808 13.592 ( 0.000 -20.893 -5.530) 21.612 13.685 ( 0.000 -2.781 -0.710) 2.871 13.933 ( 0.000 -15.822 -14.737) 21.622 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.25 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.405 7.436 2.254) 7.780 0.932 ( 0.362 4.153 -1.269) 4.358 1.012 ( 1.568 5.397 2.881) 6.316 1.066 ( -0.213 0.808 -1.879) 2.057 1.087 ( -0.704 -0.192 1.910) 2.045 1.133 ( -1.887 2.003 -1.869) 3.326 1.156 ( 0.762 -1.538 1.124) 2.052 1.196 ( 0.186 -0.753 -2.473) 2.592 1.374 ( -1.282 -0.545 1.136) 1.797 1.406 ( -1.949 -1.619 -0.263) 2.547 1.417 ( -2.229 -2.355 -0.685) 3.314 1.446 ( -2.646 -2.868 -2.039) 4.403 1.603 ( 3.113 2.396 4.267) 5.800 1.628 ( 1.406 0.869 2.739) 3.199 1.685 ( -0.865 3.495 -2.791) 4.556 1.703 ( -0.804 1.722 -3.754) 4.207 1.874 ( 1.422 6.773 1.297) 7.041 1.912 ( 2.623 3.180 -1.973) 4.570 1.986 ( -0.779 -1.217 1.286) 1.934 2.019 ( -0.162 -4.034 -1.486) 4.302 2.108 ( 0.898 0.181 0.111) 0.923 2.127 ( -0.667 -2.204 -1.055) 2.533 2.216 ( -1.815 3.496 0.351) 3.954 2.234 ( 0.042 2.266 -0.613) 2.348 2.292 ( -0.147 -1.429 -0.259) 1.460 2.301 ( -1.053 -1.532 -0.929) 2.078 2.340 ( 0.321 -2.787 1.534) 3.197 2.374 ( -0.495 -5.629 -1.710) 5.904 2.490 ( 1.541 -1.844 0.695) 2.502 2.496 ( 1.002 -2.380 0.210) 2.591 2.542 ( -0.664 -0.276 1.724) 1.868 2.549 ( -0.721 -0.937 1.161) 1.657 2.858 ( 4.218 1.917 1.152) 4.774 2.863 ( 4.251 1.869 0.739) 4.702 2.902 ( -0.025 1.407 0.811) 1.624 2.923 ( 0.202 -0.022 -0.944) 0.965 3.171 ( 1.934 0.811 2.375) 3.169 3.174 ( 2.331 0.630 1.907) 3.076 3.244 ( 0.657 0.339 3.339) 3.420 3.255 ( -0.128 -0.836 2.295) 2.446 3.487 ( 3.335 1.998 1.160) 4.057 3.502 ( 3.117 1.061 -0.224) 3.300 3.550 ( 10.590 2.009 2.131) 10.988 3.572 ( 11.268 0.746 0.911) 11.329 3.667 ( 1.100 1.592 -0.895) 2.132 3.680 ( -0.328 0.810 -1.815) 2.014 3.795 ( -0.767 3.638 -0.903) 3.826 3.801 ( -0.160 1.654 -1.768) 2.426 3.855 ( 0.032 -4.250 0.528) 4.283 3.876 ( -0.209 -4.486 -1.269) 4.667 3.994 ( 0.035 0.755 1.819) 1.970 4.012 ( -0.114 -0.855 1.178) 1.460 4.032 ( 0.362 0.886 -0.695) 1.182 4.052 ( 0.054 -1.112 -1.500) 1.869 4.384 ( -8.220 1.489 1.830) 8.552 4.405 ( -7.645 -0.441 -0.198) 7.660 4.544 ( -0.177 -0.748 2.601) 2.712 4.552 ( 0.874 -1.351 2.185) 2.713 4.661 ( -7.614 0.330 -2.507) 8.023 4.672 ( -7.131 -0.786 -3.035) 7.790 8.836 ( 0.295 29.928 -0.042) 29.930 8.838 ( 0.235 28.682 -0.326) 28.685 8.940 ( -0.256 3.099 0.054) 3.110 8.942 ( -0.307 3.107 -0.061) 3.123 8.972 ( -0.112 0.165 0.015) 0.200 8.977 ( -0.211 0.767 -0.499) 0.939 9.373 ( 1.002 -25.253 1.814) 25.338 9.417 ( -0.605 -27.599 -2.253) 27.698 10.140 ( 0.037 18.185 0.081) 18.186 10.146 ( -0.162 18.194 -0.419) 18.200 10.490 ( 0.042 -17.165 0.327) 17.168 10.494 ( -0.089 -17.114 -0.055) 17.114 11.944 ( 4.822 6.434 2.881) 8.541 11.987 ( 4.122 3.153 -1.187) 5.324 12.229 ( -1.551 -5.835 0.945) 6.111 12.244 ( -1.449 -6.158 -0.623) 6.357 12.885 ( 2.279 22.898 6.264) 23.849 12.988 ( 0.644 21.488 -0.902) 21.516 13.133 ( 0.358 19.739 8.100) 21.339 13.378 ( -5.425 -2.276 -6.170) 8.526 13.497 ( -0.090 -9.856 4.905) 11.009 13.607 ( -2.411 -5.587 -5.482) 8.190 13.677 ( 2.345 -18.020 1.090) 18.204 13.882 ( -4.455 -17.140 -12.917) 21.920 ======================= Grid point 112 (45/45) ======================= q-point: (-0.50 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -1.438 8.733 0.557) 8.868 0.914 ( 1.438 8.733 0.557) 8.868 1.049 ( -1.331 -3.424 0.598) 3.722 1.049 ( 1.331 -3.424 0.598) 3.722 1.097 ( -1.259 5.446 0.303) 5.598 1.097 ( 1.259 5.446 0.303) 5.598 1.182 ( -1.351 -1.768 -0.260) 2.240 1.182 ( 1.351 -1.768 -0.260) 2.240 1.373 ( -1.388 -1.738 -0.048) 2.225 1.373 ( 1.388 -1.738 -0.048) 2.225 1.397 ( -1.326 -2.393 -1.761) 3.254 1.397 ( 1.326 -2.393 -1.761) 3.254 1.656 ( -1.625 3.663 0.846) 4.096 1.656 ( 1.625 3.663 0.846) 4.096 1.674 ( -2.217 1.630 -0.487) 2.795 1.674 ( 2.217 1.630 -0.487) 2.795 1.917 ( -2.321 3.557 2.333) 4.846 1.917 ( 2.321 3.557 2.333) 4.846 1.989 ( -2.012 -2.736 -1.594) 3.751 1.989 ( 2.012 -2.736 -1.594) 3.751 2.144 ( -1.490 1.987 -0.350) 2.508 2.144 ( 1.490 1.987 -0.350) 2.508 2.189 ( -2.767 -1.060 -1.948) 3.546 2.189 ( 2.767 -1.060 -1.948) 3.546 2.297 ( -0.828 1.153 -0.420) 1.480 2.297 ( 0.828 1.153 -0.420) 1.480 2.357 ( -1.106 -4.714 -0.371) 4.856 2.357 ( 1.106 -4.714 -0.371) 4.856 2.521 ( -1.007 -1.697 1.239) 2.330 2.521 ( 1.007 -1.697 1.239) 2.330 2.525 ( -1.227 -1.575 1.150) 2.304 2.525 ( 1.227 -1.575 1.150) 2.304 2.897 ( -0.264 2.332 0.763) 2.468 2.897 ( 0.264 2.332 0.763) 2.468 2.916 ( -0.965 0.516 -0.340) 1.146 2.916 ( 0.965 0.516 -0.340) 1.146 3.208 ( -0.466 1.565 2.462) 2.955 3.208 ( 0.466 1.565 2.462) 2.955 3.238 ( -0.397 -1.312 2.729) 3.054 3.238 ( 0.397 -1.312 2.729) 3.054 3.547 ( -0.800 5.284 0.737) 5.394 3.547 ( 0.800 5.284 0.737) 5.394 3.624 ( -1.220 -2.382 1.583) 3.109 3.624 ( 1.220 -2.382 1.583) 3.109 3.770 ( -1.602 4.167 -0.225) 4.470 3.770 ( 1.602 4.167 -0.225) 4.470 3.851 ( -0.625 -4.126 -0.545) 4.209 3.851 ( 0.625 -4.126 -0.545) 4.209 3.939 ( -7.956 1.331 1.033) 8.132 3.939 ( 7.956 1.331 1.033) 8.132 3.970 ( -6.218 -1.805 -0.846) 6.530 3.970 ( 6.218 -1.805 -0.846) 6.530 4.099 ( -10.823 1.068 -0.072) 10.876 4.099 ( 10.823 1.068 -0.072) 10.876 4.119 ( -11.485 -0.939 -1.618) 11.636 4.119 ( 11.485 -0.939 -1.618) 11.636 4.557 ( -2.024 0.602 0.039) 2.112 4.557 ( 2.024 0.602 0.039) 2.112 4.581 ( -1.934 -1.753 0.014) 2.610 4.581 ( 1.934 -1.753 0.014) 2.610 8.841 ( -0.087 29.509 -0.151) 29.510 8.841 ( 0.087 29.509 -0.151) 29.510 8.937 ( -0.040 2.723 -0.058) 2.724 8.937 ( 0.040 2.723 -0.058) 2.724 8.972 ( -0.166 0.971 -0.202) 1.005 8.972 ( 0.166 0.971 -0.202) 1.005 9.398 ( -1.162 -26.650 -0.421) 26.678 9.398 ( 1.162 -26.650 -0.421) 26.678 10.142 ( -0.150 18.167 -0.186) 18.168 10.142 ( 0.150 18.167 -0.186) 18.168 10.492 ( -0.133 -17.239 0.142) 17.240 10.492 ( 0.133 -17.239 0.142) 17.240 12.035 ( -1.682 7.852 1.515) 8.172 12.035 ( 1.682 7.852 1.515) 8.172 12.208 ( -0.867 -9.374 0.322) 9.420 12.208 ( 0.867 -9.374 0.322) 9.420 12.949 ( -3.358 24.209 6.831) 25.378 12.949 ( 3.358 24.209 6.831) 25.378 13.225 ( -7.334 10.955 -6.417) 14.662 13.225 ( 7.334 10.955 -6.417) 14.662 13.533 ( -3.084 -9.524 4.185) 10.850 13.533 ( 3.084 -9.524 4.185) 10.850 13.770 ( -5.443 -19.390 -7.746) 21.577 13.770 ( 5.443 -19.390 -7.746) 21.577 =================== 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 3/15120 10.0 25.313 81.090 25.671 0.000 0.000 -0.000 3/15120 20.0 8.609 33.133 8.410 0.000 0.000 -0.000 3/15120 30.0 4.332 16.371 4.101 0.000 0.000 -0.000 3/15120 40.0 2.736 10.120 2.528 0.000 0.000 -0.000 3/15120 50.0 1.977 7.224 1.796 0.000 0.000 -0.000 3/15120 60.0 1.550 5.643 1.391 0.000 0.000 -0.000 3/15120 70.0 1.279 4.673 1.138 0.000 0.000 -0.000 3/15120 80.0 1.093 4.024 0.965 0.000 0.000 -0.000 3/15120 90.0 0.956 3.562 0.841 0.000 0.000 -0.000 3/15120 100.0 0.852 3.213 0.747 0.000 0.000 -0.000 3/15120 110.0 0.771 2.940 0.673 0.000 0.000 -0.000 3/15120 120.0 0.704 2.719 0.614 0.000 0.000 -0.000 3/15120 130.0 0.649 2.534 0.566 0.000 0.000 -0.000 3/15120 140.0 0.603 2.377 0.525 0.000 0.000 -0.000 3/15120 150.0 0.563 2.241 0.491 0.000 0.000 -0.000 3/15120 160.0 0.529 2.121 0.461 0.000 0.000 -0.000 3/15120 170.0 0.498 2.014 0.435 0.000 0.000 -0.000 3/15120 180.0 0.472 1.919 0.412 0.000 0.000 -0.000 3/15120 190.0 0.448 1.832 0.391 0.000 0.000 -0.000 3/15120 200.0 0.426 1.753 0.373 0.000 0.000 -0.000 3/15120 210.0 0.407 1.681 0.356 0.000 0.000 -0.000 3/15120 220.0 0.389 1.615 0.341 0.000 0.000 -0.000 3/15120 230.0 0.373 1.553 0.327 0.000 0.000 -0.000 3/15120 240.0 0.358 1.497 0.314 0.000 0.000 -0.000 3/15120 250.0 0.345 1.444 0.302 0.000 0.000 -0.000 3/15120 260.0 0.332 1.394 0.291 0.000 0.000 -0.000 3/15120 270.0 0.320 1.348 0.281 0.000 0.000 -0.000 3/15120 280.0 0.309 1.305 0.272 0.000 0.000 -0.000 3/15120 290.0 0.299 1.264 0.263 0.000 0.000 -0.000 3/15120 300.0 0.289 1.226 0.255 0.000 0.000 -0.000 3/15120 310.0 0.280 1.190 0.247 0.000 0.000 -0.000 3/15120 320.0 0.272 1.156 0.240 0.000 0.000 -0.000 3/15120 330.0 0.264 1.124 0.233 0.000 0.000 -0.000 3/15120 340.0 0.257 1.094 0.226 0.000 0.000 -0.000 3/15120 350.0 0.250 1.065 0.220 0.000 0.000 -0.000 3/15120 360.0 0.243 1.037 0.214 0.000 0.000 -0.000 3/15120 370.0 0.237 1.011 0.209 0.000 0.000 -0.000 3/15120 380.0 0.230 0.986 0.203 0.000 0.000 -0.000 3/15120 390.0 0.225 0.963 0.198 0.000 0.000 -0.000 3/15120 400.0 0.219 0.940 0.194 0.000 0.000 -0.000 3/15120 410.0 0.214 0.919 0.189 0.000 0.000 -0.000 3/15120 420.0 0.209 0.898 0.185 0.000 0.000 -0.000 3/15120 430.0 0.204 0.878 0.181 0.000 0.000 -0.000 3/15120 440.0 0.200 0.859 0.177 0.000 0.000 -0.000 3/15120 450.0 0.196 0.841 0.173 0.000 0.000 -0.000 3/15120 460.0 0.191 0.824 0.169 0.000 0.000 -0.000 3/15120 470.0 0.187 0.807 0.166 0.000 0.000 -0.000 3/15120 480.0 0.184 0.791 0.162 0.000 0.000 -0.000 3/15120 490.0 0.180 0.776 0.159 0.000 0.000 -0.000 3/15120 500.0 0.176 0.761 0.156 0.000 0.000 -0.000 3/15120 510.0 0.173 0.746 0.153 0.000 0.000 -0.000 3/15120 520.0 0.170 0.733 0.150 0.000 0.000 -0.000 3/15120 530.0 0.167 0.719 0.147 0.000 0.000 -0.000 3/15120 540.0 0.164 0.706 0.145 0.000 0.000 -0.000 3/15120 550.0 0.161 0.694 0.142 0.000 0.000 -0.000 3/15120 560.0 0.158 0.682 0.140 0.000 0.000 -0.000 3/15120 570.0 0.155 0.671 0.137 0.000 0.000 -0.000 3/15120 580.0 0.153 0.659 0.135 0.000 0.000 -0.000 3/15120 590.0 0.150 0.649 0.133 0.000 0.000 -0.000 3/15120 600.0 0.148 0.638 0.131 0.000 0.000 -0.000 3/15120 610.0 0.145 0.628 0.129 0.000 0.000 -0.000 3/15120 620.0 0.143 0.618 0.127 0.000 0.000 -0.000 3/15120 630.0 0.141 0.609 0.125 0.000 0.000 -0.000 3/15120 640.0 0.138 0.599 0.123 0.000 0.000 -0.000 3/15120 650.0 0.136 0.590 0.121 0.000 0.000 -0.000 3/15120 660.0 0.134 0.582 0.119 0.000 0.000 -0.000 3/15120 670.0 0.132 0.573 0.117 0.000 0.000 -0.000 3/15120 680.0 0.130 0.565 0.116 0.000 0.000 -0.000 3/15120 690.0 0.129 0.557 0.114 0.000 0.000 -0.000 3/15120 700.0 0.127 0.549 0.112 0.000 0.000 -0.000 3/15120 710.0 0.125 0.542 0.111 0.000 0.000 -0.000 3/15120 720.0 0.123 0.534 0.109 0.000 0.000 -0.000 3/15120 730.0 0.122 0.527 0.108 0.000 0.000 -0.000 3/15120 740.0 0.120 0.520 0.106 0.000 0.000 -0.000 3/15120 750.0 0.118 0.513 0.105 0.000 0.000 -0.000 3/15120 760.0 0.117 0.507 0.104 0.000 0.000 -0.000 3/15120 770.0 0.115 0.500 0.102 0.000 0.000 -0.000 3/15120 780.0 0.114 0.494 0.101 0.000 0.000 -0.000 3/15120 790.0 0.112 0.488 0.100 0.000 0.000 -0.000 3/15120 800.0 0.111 0.482 0.098 0.000 0.000 -0.000 3/15120 810.0 0.110 0.476 0.097 0.000 0.000 -0.000 3/15120 820.0 0.108 0.470 0.096 0.000 0.000 -0.000 3/15120 830.0 0.107 0.465 0.095 0.000 0.000 -0.000 3/15120 840.0 0.106 0.459 0.094 0.000 0.000 -0.000 3/15120 850.0 0.105 0.454 0.093 0.000 0.000 -0.000 3/15120 860.0 0.103 0.449 0.092 0.000 0.000 -0.000 3/15120 870.0 0.102 0.444 0.091 0.000 0.000 -0.000 3/15120 880.0 0.101 0.439 0.090 0.000 0.000 -0.000 3/15120 890.0 0.100 0.434 0.089 0.000 0.000 -0.000 3/15120 900.0 0.099 0.429 0.088 0.000 0.000 -0.000 3/15120 910.0 0.098 0.424 0.087 0.000 0.000 -0.000 3/15120 920.0 0.097 0.420 0.086 0.000 0.000 -0.000 3/15120 930.0 0.096 0.415 0.085 0.000 0.000 -0.000 3/15120 940.0 0.095 0.411 0.084 0.000 0.000 -0.000 3/15120 950.0 0.094 0.407 0.083 0.000 0.000 -0.000 3/15120 960.0 0.093 0.403 0.082 0.000 0.000 -0.000 3/15120 970.0 0.092 0.399 0.081 0.000 0.000 -0.000 3/15120 980.0 0.091 0.395 0.081 0.000 0.000 -0.000 3/15120 990.0 0.090 0.391 0.080 0.000 0.000 -0.000 3/15120 1000.0 0.089 0.387 0.079 0.000 0.000 -0.000 3/15120 Thermal conductivity related properties were written into "kappa-m495.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:54:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|