----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:00:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.483808430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.820348750000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.375415130000000 Atomic positions (fractional): *1 Cs 0.40660745827353 0.75000000000000 0.45033092078150 132.905 *2 Cs 0.54510815884703 0.51243146744993 0.82315888350215 132.905 3 Cs 0.09339254172647 0.25000000000000 0.95033092078150 132.905 4 Cs 0.04510815884703 0.51243146744993 0.67684111649785 132.905 5 Cs 0.45489184115297 0.48756853255007 0.17684111649785 132.905 6 Cs 0.04510815884703 0.98756853255007 0.67684111649785 132.905 7 Cs 0.54510815884703 0.98756853255007 0.82315888350215 132.905 8 Cs 0.95489184115297 0.48756853255007 0.32315888350215 132.905 9 Cs 0.95489184115297 0.01243146744993 0.32315888350215 132.905 10 Cs 0.90660745827353 0.75000000000000 0.04966907921850 132.905 11 Cs 0.59339254172647 0.25000000000000 0.54966907921850 132.905 12 Cs 0.45489184115297 0.01243146744993 0.17684111649785 132.905 *13 Cu 0.74615371063322 0.75000000000000 0.63259638439002 63.546 *14 Cu 0.29301047661478 0.75000000000000 0.04772088036887 63.546 15 Cu 0.25384628936678 0.25000000000000 0.36740361560998 63.546 16 Cu 0.75384628936678 0.25000000000000 0.13259638439002 63.546 17 Cu 0.20698952338522 0.25000000000000 0.54772088036887 63.546 18 Cu 0.70698952338522 0.25000000000000 0.95227911963113 63.546 19 Cu 0.79301047661478 0.75000000000000 0.45227911963113 63.546 20 Cu 0.24615371063322 0.75000000000000 0.86740361560998 63.546 *21 Br 0.53775302847311 0.75000000000000 0.01232697779378 79.904 *22 Br 0.66874182080864 0.25000000000000 0.29466082573773 79.904 *23 Br 0.29432219942912 0.25000000000000 0.71266509558211 79.904 24 Br 0.16874182080864 0.25000000000000 0.20533917426227 79.904 25 Br 0.03775302847311 0.75000000000000 0.48767302220622 79.904 *26 Br 0.19244279038388 0.93771205225494 0.94967083267465 79.904 27 Br 0.70567780057088 0.75000000000000 0.28733490441789 79.904 28 Br 0.80755720961612 0.06228794774506 0.05032916732535 79.904 29 Br 0.30755720961612 0.06228794774506 0.44967083267465 79.904 30 Br 0.83125817919136 0.75000000000000 0.79466082573773 79.904 31 Br 0.96224697152689 0.25000000000000 0.51232697779378 79.904 32 Br 0.80755720961612 0.43771205225494 0.05032916732535 79.904 33 Br 0.46224697152689 0.25000000000000 0.98767302220622 79.904 34 Br 0.33125817919135 0.75000000000000 0.70533917426227 79.904 35 Br 0.69244279038388 0.56228794774506 0.55032916732535 79.904 36 Br 0.69244279038388 0.93771205225494 0.55032916732535 79.904 37 Br 0.30755720961612 0.43771205225494 0.44967083267465 79.904 38 Br 0.79432219942912 0.25000000000000 0.78733490441789 79.904 39 Br 0.20567780057088 0.75000000000000 0.21266509558211 79.904 40 Br 0.19244279038388 0.56228794774506 0.94967083267465 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.483808430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.820348750000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.375415130000000 Atomic positions (fractional): *1 Cs 0.40660745827353 0.75000000000000 0.45033092078150 132.905 > 1 *2 Cs 0.54510815884703 0.51243146744993 0.82315888350215 132.905 > 2 3 Cs 0.09339254172647 0.25000000000000 0.95033092078150 132.905 > 3 4 Cs 0.04510815884703 0.51243146744993 0.67684111649785 132.905 > 4 5 Cs 0.45489184115297 0.48756853255007 0.17684111649785 132.905 > 5 6 Cs 0.04510815884703 0.98756853255007 0.67684111649785 132.905 > 6 7 Cs 0.54510815884703 0.98756853255007 0.82315888350215 132.905 > 7 8 Cs 0.95489184115297 0.48756853255007 0.32315888350215 132.905 > 8 9 Cs 0.95489184115297 0.01243146744993 0.32315888350215 132.905 > 9 10 Cs 0.90660745827353 0.75000000000000 0.04966907921850 132.905 > 10 11 Cs 0.59339254172647 0.25000000000000 0.54966907921850 132.905 > 11 12 Cs 0.45489184115297 0.01243146744993 0.17684111649785 132.905 > 12 *13 Cu 0.74615371063322 0.75000000000000 0.63259638439002 63.546 > 13 *14 Cu 0.29301047661478 0.75000000000000 0.04772088036887 63.546 > 14 15 Cu 0.25384628936678 0.25000000000000 0.36740361560998 63.546 > 15 16 Cu 0.75384628936678 0.25000000000000 0.13259638439002 63.546 > 16 17 Cu 0.20698952338522 0.25000000000000 0.54772088036887 63.546 > 17 18 Cu 0.70698952338522 0.25000000000000 0.95227911963113 63.546 > 18 19 Cu 0.79301047661478 0.75000000000000 0.45227911963113 63.546 > 19 20 Cu 0.24615371063322 0.75000000000000 0.86740361560998 63.546 > 20 *21 Br 0.53775302847311 0.75000000000000 0.01232697779378 79.904 > 21 *22 Br 0.66874182080864 0.25000000000000 0.29466082573773 79.904 > 22 *23 Br 0.29432219942912 0.25000000000000 0.71266509558211 79.904 > 23 24 Br 0.16874182080864 0.25000000000000 0.20533917426227 79.904 > 24 25 Br 0.03775302847311 0.75000000000000 0.48767302220622 79.904 > 25 *26 Br 0.19244279038388 0.93771205225494 0.94967083267465 79.904 > 26 27 Br 0.70567780057088 0.75000000000000 0.28733490441789 79.904 > 27 28 Br 0.80755720961612 0.06228794774506 0.05032916732535 79.904 > 28 29 Br 0.30755720961612 0.06228794774506 0.44967083267465 79.904 > 29 30 Br 0.83125817919136 0.75000000000000 0.79466082573773 79.904 > 30 31 Br 0.96224697152689 0.25000000000000 0.51232697779378 79.904 > 31 32 Br 0.80755720961612 0.43771205225494 0.05032916732535 79.904 > 32 33 Br 0.46224697152689 0.25000000000000 0.98767302220622 79.904 > 33 34 Br 0.33125817919135 0.75000000000000 0.70533917426227 79.904 > 34 35 Br 0.69244279038388 0.56228794774506 0.55032916732535 79.904 > 35 36 Br 0.69244279038388 0.93771205225494 0.55032916732535 79.904 > 36 37 Br 0.30755720961612 0.43771205225494 0.44967083267465 79.904 > 37 38 Br 0.79432219942912 0.25000000000000 0.78733490441789 79.904 > 38 39 Br 0.20567780057088 0.75000000000000 0.21266509558211 79.904 > 39 40 Br 0.19244279038388 0.56228794774506 0.94967083267465 79.904 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.967616860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.820348750000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.375415130000000 Atomic positions (fractional): *1 Cs 0.20330372913676 0.75000000000000 0.45033092078150 132.905 > 1 2 Cs 0.70330372913676 0.75000000000000 0.45033092078150 132.905 > 1 *3 Cs 0.27255407942351 0.51243146744993 0.82315888350215 132.905 > 2 4 Cs 0.77255407942351 0.51243146744993 0.82315888350215 132.905 > 2 5 Cs 0.04669627086324 0.25000000000000 0.95033092078150 132.905 > 3 6 Cs 0.54669627086324 0.25000000000000 0.95033092078150 132.905 > 3 7 Cs 0.02255407942351 0.51243146744993 0.67684111649785 132.905 > 4 8 Cs 0.52255407942351 0.51243146744993 0.67684111649785 132.905 > 4 9 Cs 0.22744592057649 0.48756853255007 0.17684111649785 132.905 > 5 10 Cs 0.72744592057649 0.48756853255007 0.17684111649785 132.905 > 5 11 Cs 0.02255407942351 0.98756853255007 0.67684111649785 132.905 > 6 12 Cs 0.52255407942351 0.98756853255007 0.67684111649785 132.905 > 6 13 Cs 0.27255407942351 0.98756853255007 0.82315888350215 132.905 > 7 14 Cs 0.77255407942351 0.98756853255007 0.82315888350215 132.905 > 7 15 Cs 0.47744592057649 0.48756853255007 0.32315888350215 132.905 > 8 16 Cs 0.97744592057649 0.48756853255007 0.32315888350215 132.905 > 8 17 Cs 0.47744592057649 0.01243146744993 0.32315888350215 132.905 > 9 18 Cs 0.97744592057649 0.01243146744993 0.32315888350215 132.905 > 9 19 Cs 0.45330372913676 0.75000000000000 0.04966907921850 132.905 > 10 20 Cs 0.95330372913676 0.75000000000000 0.04966907921850 132.905 > 10 21 Cs 0.29669627086324 0.25000000000000 0.54966907921850 132.905 > 11 22 Cs 0.79669627086324 0.25000000000000 0.54966907921850 132.905 > 11 23 Cs 0.22744592057649 0.01243146744993 0.17684111649785 132.905 > 12 24 Cs 0.72744592057649 0.01243146744993 0.17684111649785 132.905 > 12 *25 Cu 0.37307685531661 0.75000000000000 0.63259638439002 63.546 > 13 26 Cu 0.87307685531661 0.75000000000000 0.63259638439002 63.546 > 13 *27 Cu 0.14650523830739 0.75000000000000 0.04772088036887 63.546 > 14 28 Cu 0.64650523830739 0.75000000000000 0.04772088036887 63.546 > 14 29 Cu 0.12692314468339 0.25000000000000 0.36740361560998 63.546 > 15 30 Cu 0.62692314468339 0.25000000000000 0.36740361560998 63.546 > 15 31 Cu 0.37692314468339 0.25000000000000 0.13259638439002 63.546 > 16 32 Cu 0.87692314468339 0.25000000000000 0.13259638439002 63.546 > 16 33 Cu 0.10349476169261 0.25000000000000 0.54772088036887 63.546 > 17 34 Cu 0.60349476169261 0.25000000000000 0.54772088036887 63.546 > 17 35 Cu 0.35349476169261 0.25000000000000 0.95227911963113 63.546 > 18 36 Cu 0.85349476169261 0.25000000000000 0.95227911963113 63.546 > 18 37 Cu 0.39650523830739 0.75000000000000 0.45227911963113 63.546 > 19 38 Cu 0.89650523830739 0.75000000000000 0.45227911963113 63.546 > 19 39 Cu 0.12307685531661 0.75000000000000 0.86740361560998 63.546 > 20 40 Cu 0.62307685531661 0.75000000000000 0.86740361560998 63.546 > 20 *41 Br 0.26887651423656 0.75000000000000 0.01232697779378 79.904 > 21 42 Br 0.76887651423656 0.75000000000000 0.01232697779378 79.904 > 21 *43 Br 0.33437091040432 0.25000000000000 0.29466082573773 79.904 > 22 44 Br 0.83437091040432 0.25000000000000 0.29466082573773 79.904 > 22 *45 Br 0.14716109971456 0.25000000000000 0.71266509558211 79.904 > 23 46 Br 0.64716109971456 0.25000000000000 0.71266509558211 79.904 > 23 47 Br 0.08437091040432 0.25000000000000 0.20533917426227 79.904 > 24 48 Br 0.58437091040432 0.25000000000000 0.20533917426227 79.904 > 24 49 Br 0.01887651423656 0.75000000000000 0.48767302220622 79.904 > 25 50 Br 0.51887651423656 0.75000000000000 0.48767302220622 79.904 > 25 *51 Br 0.09622139519194 0.93771205225494 0.94967083267465 79.904 > 26 52 Br 0.59622139519194 0.93771205225494 0.94967083267465 79.904 > 26 53 Br 0.35283890028544 0.75000000000000 0.28733490441789 79.904 > 27 54 Br 0.85283890028544 0.75000000000000 0.28733490441789 79.904 > 27 55 Br 0.40377860480806 0.06228794774506 0.05032916732535 79.904 > 28 56 Br 0.90377860480806 0.06228794774506 0.05032916732535 79.904 > 28 57 Br 0.15377860480806 0.06228794774506 0.44967083267465 79.904 > 29 58 Br 0.65377860480806 0.06228794774506 0.44967083267465 79.904 > 29 59 Br 0.41562908959568 0.75000000000000 0.79466082573773 79.904 > 30 60 Br 0.91562908959568 0.75000000000000 0.79466082573773 79.904 > 30 61 Br 0.48112348576344 0.25000000000000 0.51232697779378 79.904 > 31 62 Br 0.98112348576344 0.25000000000000 0.51232697779378 79.904 > 31 63 Br 0.40377860480806 0.43771205225494 0.05032916732535 79.904 > 32 64 Br 0.90377860480806 0.43771205225494 0.05032916732535 79.904 > 32 65 Br 0.23112348576344 0.25000000000000 0.98767302220622 79.904 > 33 66 Br 0.73112348576344 0.25000000000000 0.98767302220622 79.904 > 33 67 Br 0.16562908959568 0.75000000000000 0.70533917426227 79.904 > 34 68 Br 0.66562908959568 0.75000000000000 0.70533917426227 79.904 > 34 69 Br 0.34622139519194 0.56228794774506 0.55032916732535 79.904 > 35 70 Br 0.84622139519194 0.56228794774506 0.55032916732535 79.904 > 35 71 Br 0.34622139519194 0.93771205225494 0.55032916732535 79.904 > 36 72 Br 0.84622139519194 0.93771205225494 0.55032916732535 79.904 > 36 73 Br 0.15377860480806 0.43771205225494 0.44967083267465 79.904 > 37 74 Br 0.65377860480806 0.43771205225494 0.44967083267465 79.904 > 37 75 Br 0.39716109971456 0.25000000000000 0.78733490441789 79.904 > 38 76 Br 0.89716109971456 0.25000000000000 0.78733490441789 79.904 > 38 77 Br 0.10283890028544 0.75000000000000 0.21266509558211 79.904 > 39 78 Br 0.60283890028544 0.75000000000000 0.21266509558211 79.904 > 39 79 Br 0.09622139519194 0.56228794774506 0.94967083267465 79.904 > 40 80 Br 0.59622139519194 0.56228794774506 0.94967083267465 79.904 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3001552 0.0000000 0.0000000 0.0000000 3.4028525 0.0000000 0.0000000 0.0000000 3.4781985 -------------------------- Born effective charges -------------------------- 1 Cs 1.5989842 0.0000000 0.0099695 -0.0000000 1.2895569 0.0000000 0.1042882 0.0000000 1.2761308 2 Cs 1.2365542 -0.1382596 -0.0613060 -0.1172302 1.4698370 -0.1228929 -0.0373746 -0.0817095 1.2379823 3 Cs 1.5989842 0.0000000 -0.0099695 -0.0000000 1.2895569 0.0000000 -0.1042882 0.0000000 1.2761308 4 Cs 1.2365542 -0.1382596 0.0613060 -0.1172302 1.4698370 0.1228929 0.0373746 0.0817095 1.2379823 5 Cs 1.2365542 -0.1382596 -0.0613060 -0.1172302 1.4698370 -0.1228929 -0.0373746 -0.0817095 1.2379823 6 Cs 1.2365542 0.1382596 0.0613060 0.1172302 1.4698370 -0.1228929 0.0373746 -0.0817095 1.2379823 7 Cs 1.2365542 0.1382596 -0.0613060 0.1172302 1.4698370 0.1228929 -0.0373746 0.0817095 1.2379823 8 Cs 1.2365542 -0.1382596 0.0613060 -0.1172302 1.4698370 0.1228929 0.0373746 0.0817095 1.2379823 9 Cs 1.2365542 0.1382596 0.0613060 0.1172302 1.4698370 -0.1228929 0.0373746 -0.0817095 1.2379823 10 Cs 1.5989842 0.0000000 -0.0099695 -0.0000000 1.2895569 0.0000000 -0.1042882 0.0000000 1.2761308 11 Cs 1.5989842 0.0000000 0.0099695 -0.0000000 1.2895569 0.0000000 0.1042882 0.0000000 1.2761308 12 Cs 1.2365542 0.1382596 -0.0613060 0.1172302 1.4698370 0.1228929 -0.0373746 0.0817095 1.2379823 13 Cu 0.3468323 0.0000000 0.1802918 -0.0000000 0.9260042 0.0000000 0.1170201 0.0000000 0.9499657 14 Cu 0.8559392 0.0000000 -0.0693510 -0.0000000 0.7748648 0.0000000 0.0267054 0.0000000 0.9267508 15 Cu 0.3468323 0.0000000 0.1802918 -0.0000000 0.9260042 0.0000000 0.1170201 0.0000000 0.9499657 16 Cu 0.3468323 0.0000000 -0.1802918 -0.0000000 0.9260042 0.0000000 -0.1170201 0.0000000 0.9499657 17 Cu 0.8559392 0.0000000 0.0693510 -0.0000000 0.7748648 0.0000000 -0.0267054 0.0000000 0.9267508 18 Cu 0.8559392 0.0000000 -0.0693510 -0.0000000 0.7748648 0.0000000 0.0267054 0.0000000 0.9267508 19 Cu 0.8559392 0.0000000 0.0693510 -0.0000000 0.7748648 0.0000000 -0.0267054 0.0000000 0.9267508 20 Cu 0.3468323 0.0000000 -0.1802918 -0.0000000 0.9260042 0.0000000 -0.1170201 0.0000000 0.9499657 21 Br -1.4268154 0.0000000 -0.0000211 -0.0000000 -1.0636469 0.0000000 -0.0759895 0.0000000 -1.0336631 22 Br -0.9679513 0.0000000 0.0676932 -0.0000000 -0.9487671 0.0000000 0.1083095 0.0000000 -1.2865566 23 Br -1.0895977 0.0000000 -0.0207908 -0.0000000 -0.9771143 0.0000000 -0.0213288 0.0000000 -1.2921234 24 Br -0.9679513 0.0000000 -0.0676932 -0.0000000 -0.9487671 0.0000000 -0.1083095 0.0000000 -1.2865566 25 Br -1.4268154 0.0000000 0.0000211 -0.0000000 -1.0636469 0.0000000 0.0759895 0.0000000 -1.0336631 26 Br -0.8952498 0.1868820 -0.0022092 0.1927150 -1.4702859 0.0724545 -0.0556371 0.0749648 -1.0082344 27 Br -1.0895977 0.0000000 -0.0207908 -0.0000000 -0.9771143 0.0000000 -0.0213288 0.0000000 -1.2921234 28 Br -0.8952498 0.1868820 -0.0022092 0.1927150 -1.4702859 0.0724545 -0.0556371 0.0749648 -1.0082344 29 Br -0.8952498 0.1868820 0.0022092 0.1927150 -1.4702859 -0.0724545 0.0556371 -0.0749648 -1.0082344 30 Br -0.9679513 0.0000000 -0.0676932 -0.0000000 -0.9487671 0.0000000 -0.1083095 0.0000000 -1.2865566 31 Br -1.4268154 0.0000000 0.0000211 -0.0000000 -1.0636469 0.0000000 0.0759895 0.0000000 -1.0336631 32 Br -0.8952498 -0.1868820 -0.0022092 -0.1927150 -1.4702859 -0.0724545 -0.0556371 -0.0749648 -1.0082344 33 Br -1.4268154 0.0000000 -0.0000211 -0.0000000 -1.0636469 0.0000000 -0.0759895 0.0000000 -1.0336631 34 Br -0.9679513 0.0000000 0.0676932 -0.0000000 -0.9487671 0.0000000 0.1083095 0.0000000 -1.2865566 35 Br -0.8952498 -0.1868820 0.0022092 -0.1927150 -1.4702859 0.0724545 0.0556371 0.0749648 -1.0082344 36 Br -0.8952498 0.1868820 0.0022092 0.1927150 -1.4702859 -0.0724545 0.0556371 -0.0749648 -1.0082344 37 Br -0.8952498 -0.1868820 0.0022092 -0.1927150 -1.4702859 0.0724545 0.0556371 0.0749648 -1.0082344 38 Br -1.0895977 0.0000000 0.0207908 -0.0000000 -0.9771143 0.0000000 0.0213288 0.0000000 -1.2921234 39 Br -1.0895977 0.0000000 0.0207908 -0.0000000 -0.9771143 0.0000000 0.0213288 0.0000000 -1.2921234 40 Br -0.8952498 -0.1868820 -0.0022092 -0.1927150 -1.4702859 -0.0724545 -0.0556371 -0.0749648 -1.0082344 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1962 Number of blocks in projector: 1962 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 234 eigenvectors found. (2) Block: 544 / 544 (2) 278 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1962, 1914), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (544, 528), data: False |-- (544, 528), data: False |-- (544, 16), data: (544, 32) @ (32, 16) |-- (294, 278), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.333 Solver_block: 200 / 640 - Time: 2.291 Solver_block: 300 / 640 - Time: 2.285 Solver_block: 400 / 640 - Time: 2.288 Solver_block: 500 / 640 - Time: 2.294 Solver_block: 600 / 640 - Time: 2.291 Solver_block: 640 / 640 - Time: 0.988 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.825 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1962 Number of blocks in projector: 1962 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 234 eigenvectors found. (2) Block: 544 / 544 (2) 278 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1962, 1914), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (544, 528), data: False |-- (544, 528), data: False |-- (544, 16), data: (544, 32) @ (32, 16) |-- (294, 278), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 20:01:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:01:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.483808430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.820348750000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.375415130000000 Atomic positions (fractional): 1 Cs 0.40660745827353 0.75000000000000 0.45033092078150 132.905 2 Cs 0.54510815884703 0.51243146744993 0.82315888350215 132.905 3 Cs 0.09339254172647 0.25000000000000 0.95033092078150 132.905 4 Cs 0.04510815884703 0.51243146744993 0.67684111649785 132.905 5 Cs 0.45489184115297 0.48756853255007 0.17684111649785 132.905 6 Cs 0.04510815884703 0.98756853255007 0.67684111649785 132.905 7 Cs 0.54510815884703 0.98756853255007 0.82315888350215 132.905 8 Cs 0.95489184115297 0.48756853255007 0.32315888350215 132.905 9 Cs 0.95489184115297 0.01243146744993 0.32315888350215 132.905 10 Cs 0.90660745827353 0.75000000000000 0.04966907921850 132.905 11 Cs 0.59339254172647 0.25000000000000 0.54966907921850 132.905 12 Cs 0.45489184115297 0.01243146744993 0.17684111649785 132.905 13 Cu 0.74615371063322 0.75000000000000 0.63259638439002 63.546 14 Cu 0.29301047661478 0.75000000000000 0.04772088036887 63.546 15 Cu 0.25384628936678 0.25000000000000 0.36740361560998 63.546 16 Cu 0.75384628936678 0.25000000000000 0.13259638439002 63.546 17 Cu 0.20698952338522 0.25000000000000 0.54772088036887 63.546 18 Cu 0.70698952338522 0.25000000000000 0.95227911963113 63.546 19 Cu 0.79301047661478 0.75000000000000 0.45227911963113 63.546 20 Cu 0.24615371063322 0.75000000000000 0.86740361560998 63.546 21 Br 0.53775302847311 0.75000000000000 0.01232697779378 79.904 22 Br 0.66874182080864 0.25000000000000 0.29466082573773 79.904 23 Br 0.29432219942912 0.25000000000000 0.71266509558211 79.904 24 Br 0.16874182080864 0.25000000000000 0.20533917426227 79.904 25 Br 0.03775302847311 0.75000000000000 0.48767302220622 79.904 26 Br 0.19244279038388 0.93771205225494 0.94967083267465 79.904 27 Br 0.70567780057088 0.75000000000000 0.28733490441789 79.904 28 Br 0.80755720961612 0.06228794774506 0.05032916732535 79.904 29 Br 0.30755720961612 0.06228794774506 0.44967083267465 79.904 30 Br 0.83125817919136 0.75000000000000 0.79466082573773 79.904 31 Br 0.96224697152689 0.25000000000000 0.51232697779378 79.904 32 Br 0.80755720961612 0.43771205225494 0.05032916732535 79.904 33 Br 0.46224697152689 0.25000000000000 0.98767302220622 79.904 34 Br 0.33125817919135 0.75000000000000 0.70533917426227 79.904 35 Br 0.69244279038388 0.56228794774506 0.55032916732535 79.904 36 Br 0.69244279038388 0.93771205225494 0.55032916732535 79.904 37 Br 0.30755720961612 0.43771205225494 0.44967083267465 79.904 38 Br 0.79432219942912 0.25000000000000 0.78733490441789 79.904 39 Br 0.20567780057088 0.75000000000000 0.21266509558211 79.904 40 Br 0.19244279038388 0.56228794774506 0.94967083267465 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.967616860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.820348750000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.375415130000000 Atomic positions (fractional): 1 Cs 0.20330372913676 0.75000000000000 0.45033092078150 132.905 > 1 2 Cs 0.70330372913676 0.75000000000000 0.45033092078150 132.905 > 1 3 Cs 0.27255407942351 0.51243146744993 0.82315888350215 132.905 > 3 4 Cs 0.77255407942351 0.51243146744993 0.82315888350215 132.905 > 3 5 Cs 0.04669627086324 0.25000000000000 0.95033092078150 132.905 > 5 6 Cs 0.54669627086324 0.25000000000000 0.95033092078150 132.905 > 5 7 Cs 0.02255407942351 0.51243146744993 0.67684111649785 132.905 > 7 8 Cs 0.52255407942351 0.51243146744993 0.67684111649785 132.905 > 7 9 Cs 0.22744592057649 0.48756853255007 0.17684111649785 132.905 > 9 10 Cs 0.72744592057649 0.48756853255007 0.17684111649785 132.905 > 9 11 Cs 0.02255407942351 0.98756853255007 0.67684111649785 132.905 > 11 12 Cs 0.52255407942351 0.98756853255007 0.67684111649785 132.905 > 11 13 Cs 0.27255407942351 0.98756853255007 0.82315888350215 132.905 > 13 14 Cs 0.77255407942351 0.98756853255007 0.82315888350215 132.905 > 13 15 Cs 0.47744592057649 0.48756853255007 0.32315888350215 132.905 > 15 16 Cs 0.97744592057649 0.48756853255007 0.32315888350215 132.905 > 15 17 Cs 0.47744592057649 0.01243146744993 0.32315888350215 132.905 > 17 18 Cs 0.97744592057649 0.01243146744993 0.32315888350215 132.905 > 17 19 Cs 0.45330372913676 0.75000000000000 0.04966907921850 132.905 > 19 20 Cs 0.95330372913676 0.75000000000000 0.04966907921850 132.905 > 19 21 Cs 0.29669627086324 0.25000000000000 0.54966907921850 132.905 > 21 22 Cs 0.79669627086324 0.25000000000000 0.54966907921850 132.905 > 21 23 Cs 0.22744592057649 0.01243146744993 0.17684111649785 132.905 > 23 24 Cs 0.72744592057649 0.01243146744993 0.17684111649785 132.905 > 23 25 Cu 0.37307685531661 0.75000000000000 0.63259638439002 63.546 > 25 26 Cu 0.87307685531661 0.75000000000000 0.63259638439002 63.546 > 25 27 Cu 0.14650523830739 0.75000000000000 0.04772088036887 63.546 > 27 28 Cu 0.64650523830739 0.75000000000000 0.04772088036887 63.546 > 27 29 Cu 0.12692314468339 0.25000000000000 0.36740361560998 63.546 > 29 30 Cu 0.62692314468339 0.25000000000000 0.36740361560998 63.546 > 29 31 Cu 0.37692314468339 0.25000000000000 0.13259638439002 63.546 > 31 32 Cu 0.87692314468339 0.25000000000000 0.13259638439002 63.546 > 31 33 Cu 0.10349476169261 0.25000000000000 0.54772088036887 63.546 > 33 34 Cu 0.60349476169261 0.25000000000000 0.54772088036887 63.546 > 33 35 Cu 0.35349476169261 0.25000000000000 0.95227911963113 63.546 > 35 36 Cu 0.85349476169261 0.25000000000000 0.95227911963113 63.546 > 35 37 Cu 0.39650523830739 0.75000000000000 0.45227911963113 63.546 > 37 38 Cu 0.89650523830739 0.75000000000000 0.45227911963113 63.546 > 37 39 Cu 0.12307685531661 0.75000000000000 0.86740361560998 63.546 > 39 40 Cu 0.62307685531661 0.75000000000000 0.86740361560998 63.546 > 39 41 Br 0.26887651423656 0.75000000000000 0.01232697779378 79.904 > 41 42 Br 0.76887651423656 0.75000000000000 0.01232697779378 79.904 > 41 43 Br 0.33437091040432 0.25000000000000 0.29466082573773 79.904 > 43 44 Br 0.83437091040432 0.25000000000000 0.29466082573773 79.904 > 43 45 Br 0.14716109971456 0.25000000000000 0.71266509558211 79.904 > 45 46 Br 0.64716109971456 0.25000000000000 0.71266509558211 79.904 > 45 47 Br 0.08437091040432 0.25000000000000 0.20533917426227 79.904 > 47 48 Br 0.58437091040432 0.25000000000000 0.20533917426227 79.904 > 47 49 Br 0.01887651423656 0.75000000000000 0.48767302220622 79.904 > 49 50 Br 0.51887651423656 0.75000000000000 0.48767302220622 79.904 > 49 51 Br 0.09622139519194 0.93771205225494 0.94967083267465 79.904 > 51 52 Br 0.59622139519194 0.93771205225494 0.94967083267465 79.904 > 51 53 Br 0.35283890028544 0.75000000000000 0.28733490441789 79.904 > 53 54 Br 0.85283890028544 0.75000000000000 0.28733490441789 79.904 > 53 55 Br 0.40377860480806 0.06228794774506 0.05032916732535 79.904 > 55 56 Br 0.90377860480806 0.06228794774506 0.05032916732535 79.904 > 55 57 Br 0.15377860480806 0.06228794774506 0.44967083267465 79.904 > 57 58 Br 0.65377860480806 0.06228794774506 0.44967083267465 79.904 > 57 59 Br 0.41562908959568 0.75000000000000 0.79466082573773 79.904 > 59 60 Br 0.91562908959568 0.75000000000000 0.79466082573773 79.904 > 59 61 Br 0.48112348576344 0.25000000000000 0.51232697779378 79.904 > 61 62 Br 0.98112348576344 0.25000000000000 0.51232697779378 79.904 > 61 63 Br 0.40377860480806 0.43771205225494 0.05032916732535 79.904 > 63 64 Br 0.90377860480806 0.43771205225494 0.05032916732535 79.904 > 63 65 Br 0.23112348576344 0.25000000000000 0.98767302220622 79.904 > 65 66 Br 0.73112348576344 0.25000000000000 0.98767302220622 79.904 > 65 67 Br 0.16562908959568 0.75000000000000 0.70533917426227 79.904 > 67 68 Br 0.66562908959568 0.75000000000000 0.70533917426227 79.904 > 67 69 Br 0.34622139519194 0.56228794774506 0.55032916732535 79.904 > 69 70 Br 0.84622139519194 0.56228794774506 0.55032916732535 79.904 > 69 71 Br 0.34622139519194 0.93771205225494 0.55032916732535 79.904 > 71 72 Br 0.84622139519194 0.93771205225494 0.55032916732535 79.904 > 71 73 Br 0.15377860480806 0.43771205225494 0.44967083267465 79.904 > 73 74 Br 0.65377860480806 0.43771205225494 0.44967083267465 79.904 > 73 75 Br 0.39716109971456 0.25000000000000 0.78733490441789 79.904 > 75 76 Br 0.89716109971456 0.25000000000000 0.78733490441789 79.904 > 75 77 Br 0.10283890028544 0.75000000000000 0.21266509558211 79.904 > 77 78 Br 0.60283890028544 0.75000000000000 0.21266509558211 79.904 > 77 79 Br 0.09622139519194 0.56228794774506 0.94967083267465 79.904 > 79 80 Br 0.59622139519194 0.56228794774506 0.94967083267465 79.904 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3001552 0.0000000 0.0000000 0.0000000 3.4028525 0.0000000 0.0000000 0.0000000 3.4781985 -------------------------- Born effective charges -------------------------- 1 Cs 1.5989842 0.0000000 0.0099695 -0.0000000 1.2895569 0.0000000 0.1042882 0.0000000 1.2761308 2 Cs 1.2365542 -0.1382596 -0.0613060 -0.1172302 1.4698370 -0.1228929 -0.0373746 -0.0817095 1.2379823 3 Cs 1.5989842 0.0000000 -0.0099695 -0.0000000 1.2895569 0.0000000 -0.1042882 0.0000000 1.2761308 4 Cs 1.2365542 -0.1382596 0.0613060 -0.1172302 1.4698370 0.1228929 0.0373746 0.0817095 1.2379823 5 Cs 1.2365542 -0.1382596 -0.0613060 -0.1172302 1.4698370 -0.1228929 -0.0373746 -0.0817095 1.2379823 6 Cs 1.2365542 0.1382596 0.0613060 0.1172302 1.4698370 -0.1228929 0.0373746 -0.0817095 1.2379823 7 Cs 1.2365542 0.1382596 -0.0613060 0.1172302 1.4698370 0.1228929 -0.0373746 0.0817095 1.2379823 8 Cs 1.2365542 -0.1382596 0.0613060 -0.1172302 1.4698370 0.1228929 0.0373746 0.0817095 1.2379823 9 Cs 1.2365542 0.1382596 0.0613060 0.1172302 1.4698370 -0.1228929 0.0373746 -0.0817095 1.2379823 10 Cs 1.5989842 0.0000000 -0.0099695 -0.0000000 1.2895569 0.0000000 -0.1042882 0.0000000 1.2761308 11 Cs 1.5989842 0.0000000 0.0099695 -0.0000000 1.2895569 0.0000000 0.1042882 0.0000000 1.2761308 12 Cs 1.2365542 0.1382596 -0.0613060 0.1172302 1.4698370 0.1228929 -0.0373746 0.0817095 1.2379823 13 Cu 0.3468323 0.0000000 0.1802918 -0.0000000 0.9260042 0.0000000 0.1170201 0.0000000 0.9499657 14 Cu 0.8559392 0.0000000 -0.0693510 -0.0000000 0.7748648 0.0000000 0.0267054 0.0000000 0.9267508 15 Cu 0.3468323 0.0000000 0.1802918 -0.0000000 0.9260042 0.0000000 0.1170201 0.0000000 0.9499657 16 Cu 0.3468323 0.0000000 -0.1802918 -0.0000000 0.9260042 0.0000000 -0.1170201 0.0000000 0.9499657 17 Cu 0.8559392 0.0000000 0.0693510 -0.0000000 0.7748648 0.0000000 -0.0267054 0.0000000 0.9267508 18 Cu 0.8559392 0.0000000 -0.0693510 -0.0000000 0.7748648 0.0000000 0.0267054 0.0000000 0.9267508 19 Cu 0.8559392 0.0000000 0.0693510 -0.0000000 0.7748648 0.0000000 -0.0267054 0.0000000 0.9267508 20 Cu 0.3468323 0.0000000 -0.1802918 -0.0000000 0.9260042 0.0000000 -0.1170201 0.0000000 0.9499657 21 Br -1.4268154 0.0000000 -0.0000211 -0.0000000 -1.0636469 0.0000000 -0.0759895 0.0000000 -1.0336631 22 Br -0.9679513 0.0000000 0.0676932 -0.0000000 -0.9487671 0.0000000 0.1083095 0.0000000 -1.2865566 23 Br -1.0895977 0.0000000 -0.0207908 -0.0000000 -0.9771143 0.0000000 -0.0213288 0.0000000 -1.2921234 24 Br -0.9679513 0.0000000 -0.0676932 -0.0000000 -0.9487671 0.0000000 -0.1083095 0.0000000 -1.2865566 25 Br -1.4268154 0.0000000 0.0000211 -0.0000000 -1.0636469 0.0000000 0.0759895 0.0000000 -1.0336631 26 Br -0.8952498 0.1868820 -0.0022092 0.1927150 -1.4702859 0.0724545 -0.0556371 0.0749648 -1.0082344 27 Br -1.0895977 0.0000000 -0.0207908 -0.0000000 -0.9771143 0.0000000 -0.0213288 0.0000000 -1.2921234 28 Br -0.8952498 0.1868820 -0.0022092 0.1927150 -1.4702859 0.0724545 -0.0556371 0.0749648 -1.0082344 29 Br -0.8952498 0.1868820 0.0022092 0.1927150 -1.4702859 -0.0724545 0.0556371 -0.0749648 -1.0082344 30 Br -0.9679513 0.0000000 -0.0676932 -0.0000000 -0.9487671 0.0000000 -0.1083095 0.0000000 -1.2865566 31 Br -1.4268154 0.0000000 0.0000211 -0.0000000 -1.0636469 0.0000000 0.0759895 0.0000000 -1.0336631 32 Br -0.8952498 -0.1868820 -0.0022092 -0.1927150 -1.4702859 -0.0724545 -0.0556371 -0.0749648 -1.0082344 33 Br -1.4268154 0.0000000 -0.0000211 -0.0000000 -1.0636469 0.0000000 -0.0759895 0.0000000 -1.0336631 34 Br -0.9679513 0.0000000 0.0676932 -0.0000000 -0.9487671 0.0000000 0.1083095 0.0000000 -1.2865566 35 Br -0.8952498 -0.1868820 0.0022092 -0.1927150 -1.4702859 0.0724545 0.0556371 0.0749648 -1.0082344 36 Br -0.8952498 0.1868820 0.0022092 0.1927150 -1.4702859 -0.0724545 0.0556371 -0.0749648 -1.0082344 37 Br -0.8952498 -0.1868820 0.0022092 -0.1927150 -1.4702859 0.0724545 0.0556371 0.0749648 -1.0082344 38 Br -1.0895977 0.0000000 0.0207908 -0.0000000 -0.9771143 0.0000000 0.0213288 0.0000000 -1.2921234 39 Br -1.0895977 0.0000000 0.0207908 -0.0000000 -0.9771143 0.0000000 0.0213288 0.0000000 -1.2921234 40 Br -0.8952498 -0.1868820 -0.0022092 -0.1927150 -1.4702859 -0.0724545 -0.0556371 -0.0749648 -1.0082344 ---------------------------------------------------------------------------- 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[ 3, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 27, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 20:01:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:01:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.483808430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.820348750000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.375415130000000 Atomic positions (fractional): 1 Cs 0.40660745827353 0.75000000000000 0.45033092078150 132.905 2 Cs 0.54510815884703 0.51243146744993 0.82315888350215 132.905 3 Cs 0.09339254172647 0.25000000000000 0.95033092078150 132.905 4 Cs 0.04510815884703 0.51243146744993 0.67684111649785 132.905 5 Cs 0.45489184115297 0.48756853255007 0.17684111649785 132.905 6 Cs 0.04510815884703 0.98756853255007 0.67684111649785 132.905 7 Cs 0.54510815884703 0.98756853255007 0.82315888350215 132.905 8 Cs 0.95489184115297 0.48756853255007 0.32315888350215 132.905 9 Cs 0.95489184115297 0.01243146744993 0.32315888350215 132.905 10 Cs 0.90660745827353 0.75000000000000 0.04966907921850 132.905 11 Cs 0.59339254172647 0.25000000000000 0.54966907921850 132.905 12 Cs 0.45489184115297 0.01243146744993 0.17684111649785 132.905 13 Cu 0.74615371063322 0.75000000000000 0.63259638439002 63.546 14 Cu 0.29301047661478 0.75000000000000 0.04772088036887 63.546 15 Cu 0.25384628936678 0.25000000000000 0.36740361560998 63.546 16 Cu 0.75384628936678 0.25000000000000 0.13259638439002 63.546 17 Cu 0.20698952338522 0.25000000000000 0.54772088036887 63.546 18 Cu 0.70698952338522 0.25000000000000 0.95227911963113 63.546 19 Cu 0.79301047661478 0.75000000000000 0.45227911963113 63.546 20 Cu 0.24615371063322 0.75000000000000 0.86740361560998 63.546 21 Br 0.53775302847311 0.75000000000000 0.01232697779378 79.904 22 Br 0.66874182080864 0.25000000000000 0.29466082573773 79.904 23 Br 0.29432219942912 0.25000000000000 0.71266509558211 79.904 24 Br 0.16874182080864 0.25000000000000 0.20533917426227 79.904 25 Br 0.03775302847311 0.75000000000000 0.48767302220622 79.904 26 Br 0.19244279038388 0.93771205225494 0.94967083267465 79.904 27 Br 0.70567780057088 0.75000000000000 0.28733490441789 79.904 28 Br 0.80755720961612 0.06228794774506 0.05032916732535 79.904 29 Br 0.30755720961612 0.06228794774506 0.44967083267465 79.904 30 Br 0.83125817919136 0.75000000000000 0.79466082573773 79.904 31 Br 0.96224697152689 0.25000000000000 0.51232697779378 79.904 32 Br 0.80755720961612 0.43771205225494 0.05032916732535 79.904 33 Br 0.46224697152689 0.25000000000000 0.98767302220622 79.904 34 Br 0.33125817919135 0.75000000000000 0.70533917426227 79.904 35 Br 0.69244279038388 0.56228794774506 0.55032916732535 79.904 36 Br 0.69244279038388 0.93771205225494 0.55032916732535 79.904 37 Br 0.30755720961612 0.43771205225494 0.44967083267465 79.904 38 Br 0.79432219942912 0.25000000000000 0.78733490441789 79.904 39 Br 0.20567780057088 0.75000000000000 0.21266509558211 79.904 40 Br 0.19244279038388 0.56228794774506 0.94967083267465 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.967616860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.820348750000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.375415130000000 Atomic positions (fractional): 1 Cs 0.20330372913676 0.75000000000000 0.45033092078150 132.905 > 1 2 Cs 0.70330372913676 0.75000000000000 0.45033092078150 132.905 > 1 3 Cs 0.27255407942351 0.51243146744993 0.82315888350215 132.905 > 3 4 Cs 0.77255407942351 0.51243146744993 0.82315888350215 132.905 > 3 5 Cs 0.04669627086324 0.25000000000000 0.95033092078150 132.905 > 5 6 Cs 0.54669627086324 0.25000000000000 0.95033092078150 132.905 > 5 7 Cs 0.02255407942351 0.51243146744993 0.67684111649785 132.905 > 7 8 Cs 0.52255407942351 0.51243146744993 0.67684111649785 132.905 > 7 9 Cs 0.22744592057649 0.48756853255007 0.17684111649785 132.905 > 9 10 Cs 0.72744592057649 0.48756853255007 0.17684111649785 132.905 > 9 11 Cs 0.02255407942351 0.98756853255007 0.67684111649785 132.905 > 11 12 Cs 0.52255407942351 0.98756853255007 0.67684111649785 132.905 > 11 13 Cs 0.27255407942351 0.98756853255007 0.82315888350215 132.905 > 13 14 Cs 0.77255407942351 0.98756853255007 0.82315888350215 132.905 > 13 15 Cs 0.47744592057649 0.48756853255007 0.32315888350215 132.905 > 15 16 Cs 0.97744592057649 0.48756853255007 0.32315888350215 132.905 > 15 17 Cs 0.47744592057649 0.01243146744993 0.32315888350215 132.905 > 17 18 Cs 0.97744592057649 0.01243146744993 0.32315888350215 132.905 > 17 19 Cs 0.45330372913676 0.75000000000000 0.04966907921850 132.905 > 19 20 Cs 0.95330372913676 0.75000000000000 0.04966907921850 132.905 > 19 21 Cs 0.29669627086324 0.25000000000000 0.54966907921850 132.905 > 21 22 Cs 0.79669627086324 0.25000000000000 0.54966907921850 132.905 > 21 23 Cs 0.22744592057649 0.01243146744993 0.17684111649785 132.905 > 23 24 Cs 0.72744592057649 0.01243146744993 0.17684111649785 132.905 > 23 25 Cu 0.37307685531661 0.75000000000000 0.63259638439002 63.546 > 25 26 Cu 0.87307685531661 0.75000000000000 0.63259638439002 63.546 > 25 27 Cu 0.14650523830739 0.75000000000000 0.04772088036887 63.546 > 27 28 Cu 0.64650523830739 0.75000000000000 0.04772088036887 63.546 > 27 29 Cu 0.12692314468339 0.25000000000000 0.36740361560998 63.546 > 29 30 Cu 0.62692314468339 0.25000000000000 0.36740361560998 63.546 > 29 31 Cu 0.37692314468339 0.25000000000000 0.13259638439002 63.546 > 31 32 Cu 0.87692314468339 0.25000000000000 0.13259638439002 63.546 > 31 33 Cu 0.10349476169261 0.25000000000000 0.54772088036887 63.546 > 33 34 Cu 0.60349476169261 0.25000000000000 0.54772088036887 63.546 > 33 35 Cu 0.35349476169261 0.25000000000000 0.95227911963113 63.546 > 35 36 Cu 0.85349476169261 0.25000000000000 0.95227911963113 63.546 > 35 37 Cu 0.39650523830739 0.75000000000000 0.45227911963113 63.546 > 37 38 Cu 0.89650523830739 0.75000000000000 0.45227911963113 63.546 > 37 39 Cu 0.12307685531661 0.75000000000000 0.86740361560998 63.546 > 39 40 Cu 0.62307685531661 0.75000000000000 0.86740361560998 63.546 > 39 41 Br 0.26887651423656 0.75000000000000 0.01232697779378 79.904 > 41 42 Br 0.76887651423656 0.75000000000000 0.01232697779378 79.904 > 41 43 Br 0.33437091040432 0.25000000000000 0.29466082573773 79.904 > 43 44 Br 0.83437091040432 0.25000000000000 0.29466082573773 79.904 > 43 45 Br 0.14716109971456 0.25000000000000 0.71266509558211 79.904 > 45 46 Br 0.64716109971456 0.25000000000000 0.71266509558211 79.904 > 45 47 Br 0.08437091040432 0.25000000000000 0.20533917426227 79.904 > 47 48 Br 0.58437091040432 0.25000000000000 0.20533917426227 79.904 > 47 49 Br 0.01887651423656 0.75000000000000 0.48767302220622 79.904 > 49 50 Br 0.51887651423656 0.75000000000000 0.48767302220622 79.904 > 49 51 Br 0.09622139519194 0.93771205225494 0.94967083267465 79.904 > 51 52 Br 0.59622139519194 0.93771205225494 0.94967083267465 79.904 > 51 53 Br 0.35283890028544 0.75000000000000 0.28733490441789 79.904 > 53 54 Br 0.85283890028544 0.75000000000000 0.28733490441789 79.904 > 53 55 Br 0.40377860480806 0.06228794774506 0.05032916732535 79.904 > 55 56 Br 0.90377860480806 0.06228794774506 0.05032916732535 79.904 > 55 57 Br 0.15377860480806 0.06228794774506 0.44967083267465 79.904 > 57 58 Br 0.65377860480806 0.06228794774506 0.44967083267465 79.904 > 57 59 Br 0.41562908959568 0.75000000000000 0.79466082573773 79.904 > 59 60 Br 0.91562908959568 0.75000000000000 0.79466082573773 79.904 > 59 61 Br 0.48112348576344 0.25000000000000 0.51232697779378 79.904 > 61 62 Br 0.98112348576344 0.25000000000000 0.51232697779378 79.904 > 61 63 Br 0.40377860480806 0.43771205225494 0.05032916732535 79.904 > 63 64 Br 0.90377860480806 0.43771205225494 0.05032916732535 79.904 > 63 65 Br 0.23112348576344 0.25000000000000 0.98767302220622 79.904 > 65 66 Br 0.73112348576344 0.25000000000000 0.98767302220622 79.904 > 65 67 Br 0.16562908959568 0.75000000000000 0.70533917426227 79.904 > 67 68 Br 0.66562908959568 0.75000000000000 0.70533917426227 79.904 > 67 69 Br 0.34622139519194 0.56228794774506 0.55032916732535 79.904 > 69 70 Br 0.84622139519194 0.56228794774506 0.55032916732535 79.904 > 69 71 Br 0.34622139519194 0.93771205225494 0.55032916732535 79.904 > 71 72 Br 0.84622139519194 0.93771205225494 0.55032916732535 79.904 > 71 73 Br 0.15377860480806 0.43771205225494 0.44967083267465 79.904 > 73 74 Br 0.65377860480806 0.43771205225494 0.44967083267465 79.904 > 73 75 Br 0.39716109971456 0.25000000000000 0.78733490441789 79.904 > 75 76 Br 0.89716109971456 0.25000000000000 0.78733490441789 79.904 > 75 77 Br 0.10283890028544 0.75000000000000 0.21266509558211 79.904 > 77 78 Br 0.60283890028544 0.75000000000000 0.21266509558211 79.904 > 77 79 Br 0.09622139519194 0.56228794774506 0.94967083267465 79.904 > 79 80 Br 0.59622139519194 0.56228794774506 0.94967083267465 79.904 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3001552 0.0000000 0.0000000 0.0000000 3.4028525 0.0000000 0.0000000 0.0000000 3.4781985 -------------------------- Born effective charges -------------------------- 1 Cs 1.5989842 0.0000000 0.0099695 -0.0000000 1.2895569 0.0000000 0.1042882 0.0000000 1.2761308 2 Cs 1.2365542 -0.1382596 -0.0613060 -0.1172302 1.4698370 -0.1228929 -0.0373746 -0.0817095 1.2379823 3 Cs 1.5989842 0.0000000 -0.0099695 -0.0000000 1.2895569 0.0000000 -0.1042882 0.0000000 1.2761308 4 Cs 1.2365542 -0.1382596 0.0613060 -0.1172302 1.4698370 0.1228929 0.0373746 0.0817095 1.2379823 5 Cs 1.2365542 -0.1382596 -0.0613060 -0.1172302 1.4698370 -0.1228929 -0.0373746 -0.0817095 1.2379823 6 Cs 1.2365542 0.1382596 0.0613060 0.1172302 1.4698370 -0.1228929 0.0373746 -0.0817095 1.2379823 7 Cs 1.2365542 0.1382596 -0.0613060 0.1172302 1.4698370 0.1228929 -0.0373746 0.0817095 1.2379823 8 Cs 1.2365542 -0.1382596 0.0613060 -0.1172302 1.4698370 0.1228929 0.0373746 0.0817095 1.2379823 9 Cs 1.2365542 0.1382596 0.0613060 0.1172302 1.4698370 -0.1228929 0.0373746 -0.0817095 1.2379823 10 Cs 1.5989842 0.0000000 -0.0099695 -0.0000000 1.2895569 0.0000000 -0.1042882 0.0000000 1.2761308 11 Cs 1.5989842 0.0000000 0.0099695 -0.0000000 1.2895569 0.0000000 0.1042882 0.0000000 1.2761308 12 Cs 1.2365542 0.1382596 -0.0613060 0.1172302 1.4698370 0.1228929 -0.0373746 0.0817095 1.2379823 13 Cu 0.3468323 0.0000000 0.1802918 -0.0000000 0.9260042 0.0000000 0.1170201 0.0000000 0.9499657 14 Cu 0.8559392 0.0000000 -0.0693510 -0.0000000 0.7748648 0.0000000 0.0267054 0.0000000 0.9267508 15 Cu 0.3468323 0.0000000 0.1802918 -0.0000000 0.9260042 0.0000000 0.1170201 0.0000000 0.9499657 16 Cu 0.3468323 0.0000000 -0.1802918 -0.0000000 0.9260042 0.0000000 -0.1170201 0.0000000 0.9499657 17 Cu 0.8559392 0.0000000 0.0693510 -0.0000000 0.7748648 0.0000000 -0.0267054 0.0000000 0.9267508 18 Cu 0.8559392 0.0000000 -0.0693510 -0.0000000 0.7748648 0.0000000 0.0267054 0.0000000 0.9267508 19 Cu 0.8559392 0.0000000 0.0693510 -0.0000000 0.7748648 0.0000000 -0.0267054 0.0000000 0.9267508 20 Cu 0.3468323 0.0000000 -0.1802918 -0.0000000 0.9260042 0.0000000 -0.1170201 0.0000000 0.9499657 21 Br -1.4268154 0.0000000 -0.0000211 -0.0000000 -1.0636469 0.0000000 -0.0759895 0.0000000 -1.0336631 22 Br -0.9679513 0.0000000 0.0676932 -0.0000000 -0.9487671 0.0000000 0.1083095 0.0000000 -1.2865566 23 Br -1.0895977 0.0000000 -0.0207908 -0.0000000 -0.9771143 0.0000000 -0.0213288 0.0000000 -1.2921234 24 Br -0.9679513 0.0000000 -0.0676932 -0.0000000 -0.9487671 0.0000000 -0.1083095 0.0000000 -1.2865566 25 Br -1.4268154 0.0000000 0.0000211 -0.0000000 -1.0636469 0.0000000 0.0759895 0.0000000 -1.0336631 26 Br -0.8952498 0.1868820 -0.0022092 0.1927150 -1.4702859 0.0724545 -0.0556371 0.0749648 -1.0082344 27 Br -1.0895977 0.0000000 -0.0207908 -0.0000000 -0.9771143 0.0000000 -0.0213288 0.0000000 -1.2921234 28 Br -0.8952498 0.1868820 -0.0022092 0.1927150 -1.4702859 0.0724545 -0.0556371 0.0749648 -1.0082344 29 Br -0.8952498 0.1868820 0.0022092 0.1927150 -1.4702859 -0.0724545 0.0556371 -0.0749648 -1.0082344 30 Br -0.9679513 0.0000000 -0.0676932 -0.0000000 -0.9487671 0.0000000 -0.1083095 0.0000000 -1.2865566 31 Br -1.4268154 0.0000000 0.0000211 -0.0000000 -1.0636469 0.0000000 0.0759895 0.0000000 -1.0336631 32 Br -0.8952498 -0.1868820 -0.0022092 -0.1927150 -1.4702859 -0.0724545 -0.0556371 -0.0749648 -1.0082344 33 Br -1.4268154 0.0000000 -0.0000211 -0.0000000 -1.0636469 0.0000000 -0.0759895 0.0000000 -1.0336631 34 Br -0.9679513 0.0000000 0.0676932 -0.0000000 -0.9487671 0.0000000 0.1083095 0.0000000 -1.2865566 35 Br -0.8952498 -0.1868820 0.0022092 -0.1927150 -1.4702859 0.0724545 0.0556371 0.0749648 -1.0082344 36 Br -0.8952498 0.1868820 0.0022092 0.1927150 -1.4702859 -0.0724545 0.0556371 -0.0749648 -1.0082344 37 Br -0.8952498 -0.1868820 0.0022092 -0.1927150 -1.4702859 0.0724545 0.0556371 0.0749648 -1.0082344 38 Br -1.0895977 0.0000000 0.0207908 -0.0000000 -0.9771143 0.0000000 0.0213288 0.0000000 -1.2921234 39 Br -1.0895977 0.0000000 0.0207908 -0.0000000 -0.9771143 0.0000000 0.0213288 0.0000000 -1.2921234 40 Br -0.8952498 -0.1868820 -0.0022092 -0.1927150 -1.4702859 -0.0724545 -0.0556371 -0.0749648 -1.0082344 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 5 5 4 ] 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: 0.37, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 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 0.494 ( 0.000 0.000 0.000) 0.000 0.608 ( 0.000 0.000 0.000) 0.000 0.611 ( 0.000 0.000 0.000) 0.000 0.641 ( 0.000 0.000 0.000) 0.000 0.685 ( 0.000 0.000 0.000) 0.000 0.731 ( 0.000 0.000 0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 0.810 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.838 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.242 ( 0.000 0.000 0.000) 0.000 5.810 ( 0.000 0.000 0.000) 0.000 5.812 ( 0.000 0.000 0.000) 0.000 5.882 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 6.291 ( 0.000 0.000 0.000) 0.000 6.314 ( 0.000 0.000 0.000) 0.000 6.316 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 7.259 ( 0.000 0.000 0.000) 0.000 7.276 ( 0.000 0.000 0.000) 0.000 7.361 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.166 ( 7.778 0.000 0.000) 7.778 0.215 ( 9.761 0.000 0.000) 9.761 0.472 ( 20.236 0.000 0.000) 20.236 0.521 ( 2.563 0.000 0.000) 2.563 0.579 ( -2.965 0.000 0.000) 2.965 0.667 ( 4.879 0.000 0.000) 4.879 0.671 ( 1.791 0.000 0.000) 1.791 0.676 ( -5.347 0.000 0.000) 5.347 0.712 ( 1.929 0.000 0.000) 1.929 0.829 ( 0.981 0.000 0.000) 0.981 0.829 ( -0.205 0.000 0.000) 0.205 0.831 ( 7.034 0.000 0.000) 7.034 0.870 ( 0.887 0.000 0.000) 0.887 0.876 ( 2.368 0.000 0.000) 2.368 0.876 ( -3.196 0.000 0.000) 3.196 0.889 ( -1.807 0.000 0.000) 1.807 0.901 ( -0.402 0.000 0.000) 0.402 0.926 ( -0.632 0.000 0.000) 0.632 0.985 ( -0.273 0.000 0.000) 0.273 0.993 ( 3.618 0.000 0.000) 3.618 1.007 ( 0.911 0.000 0.000) 0.911 1.019 ( 0.043 0.000 0.000) 0.043 1.031 ( 9.358 0.000 0.000) 9.358 1.059 ( -0.589 0.000 0.000) 0.589 1.090 ( 1.135 0.000 0.000) 1.135 1.093 ( 1.256 0.000 0.000) 1.256 1.157 ( -2.787 0.000 0.000) 2.787 1.175 ( -1.522 0.000 0.000) 1.522 1.186 ( -1.180 0.000 0.000) 1.180 1.194 ( 1.311 0.000 0.000) 1.311 1.213 ( -0.625 0.000 0.000) 0.625 1.265 ( 1.871 0.000 0.000) 1.871 1.279 ( 2.634 0.000 0.000) 2.634 1.313 ( 0.418 0.000 0.000) 0.418 1.408 ( 0.093 0.000 0.000) 0.093 1.422 ( -1.109 0.000 0.000) 1.109 1.426 ( 3.817 0.000 0.000) 3.817 1.441 ( 1.241 0.000 0.000) 1.241 1.471 ( 0.504 0.000 0.000) 0.504 1.509 ( -1.212 0.000 0.000) 1.212 1.515 ( -2.345 0.000 0.000) 2.345 1.531 ( 1.078 0.000 0.000) 1.078 1.538 ( -1.293 0.000 0.000) 1.293 1.538 ( -1.081 0.000 0.000) 1.081 1.566 ( 0.412 0.000 0.000) 0.412 1.578 ( -2.111 0.000 0.000) 2.111 1.601 ( -0.215 0.000 0.000) 0.215 1.610 ( -1.210 0.000 0.000) 1.210 1.628 ( -1.806 0.000 0.000) 1.806 1.645 ( -0.115 0.000 0.000) 0.115 1.676 ( 3.336 0.000 0.000) 3.336 1.689 ( 0.396 0.000 0.000) 0.396 1.694 ( 0.394 0.000 0.000) 0.394 1.730 ( -0.087 0.000 0.000) 0.087 1.740 ( 0.924 0.000 0.000) 0.924 1.793 ( -1.550 0.000 0.000) 1.550 1.794 ( -1.752 0.000 0.000) 1.752 1.838 ( -0.587 0.000 0.000) 0.587 1.841 ( -4.395 0.000 0.000) 4.395 1.845 ( -2.882 0.000 0.000) 2.882 1.849 ( -1.535 0.000 0.000) 1.535 1.883 ( -0.803 0.000 0.000) 0.803 1.906 ( 1.045 0.000 0.000) 1.045 1.935 ( -4.301 0.000 0.000) 4.301 1.938 ( -1.479 0.000 0.000) 1.479 1.977 ( 0.498 0.000 0.000) 0.498 1.990 ( -3.798 0.000 0.000) 3.798 2.008 ( -0.691 0.000 0.000) 0.691 2.019 ( 2.681 0.000 0.000) 2.681 2.053 ( -0.419 0.000 0.000) 0.419 2.096 ( 2.062 0.000 0.000) 2.062 2.099 ( -4.274 0.000 0.000) 4.274 2.113 ( -2.481 0.000 0.000) 2.481 2.121 ( 1.366 0.000 0.000) 1.366 2.144 ( -0.459 0.000 0.000) 0.459 2.153 ( 2.197 0.000 0.000) 2.197 2.182 ( -0.564 0.000 0.000) 0.564 2.215 ( -2.529 0.000 0.000) 2.529 2.218 ( 3.191 0.000 0.000) 3.191 2.242 ( -1.300 0.000 0.000) 1.300 2.257 ( 2.579 0.000 0.000) 2.579 2.281 ( -0.930 0.000 0.000) 0.930 2.333 ( 0.900 0.000 0.000) 0.900 2.417 ( 2.893 0.000 0.000) 2.893 2.429 ( 3.312 0.000 0.000) 3.312 2.438 ( -1.888 0.000 0.000) 1.888 2.516 ( 3.855 0.000 0.000) 3.855 2.597 ( -0.321 0.000 0.000) 0.321 2.616 ( -0.540 0.000 0.000) 0.540 2.639 ( 0.365 0.000 0.000) 0.365 2.652 ( -1.395 0.000 0.000) 1.395 2.675 ( -0.389 0.000 0.000) 0.389 2.683 ( -0.793 0.000 0.000) 0.793 2.706 ( -0.045 0.000 0.000) 0.045 2.767 ( -3.269 0.000 0.000) 3.269 2.798 ( -0.203 0.000 0.000) 0.203 3.307 ( -0.125 0.000 0.000) 0.125 3.307 ( -0.183 0.000 0.000) 0.183 3.332 ( -0.212 0.000 0.000) 0.212 3.361 ( -0.695 0.000 0.000) 0.695 5.154 ( -0.308 0.000 0.000) 0.308 5.167 ( -0.878 0.000 0.000) 0.878 5.181 ( 0.276 0.000 0.000) 0.276 5.201 ( 0.161 0.000 0.000) 0.161 5.206 ( 0.385 0.000 0.000) 0.385 5.224 ( 0.085 0.000 0.000) 0.085 5.254 ( 0.880 0.000 0.000) 0.880 5.266 ( 0.320 0.000 0.000) 0.320 5.811 ( 0.070 0.000 0.000) 0.070 5.812 ( 0.024 0.000 0.000) 0.024 5.881 ( -0.020 0.000 0.000) 0.020 5.883 ( -0.086 0.000 0.000) 0.086 6.294 ( 0.249 0.000 0.000) 0.249 6.309 ( -0.255 0.000 0.000) 0.255 6.331 ( 0.699 0.000 0.000) 0.699 6.390 ( -0.721 0.000 0.000) 0.721 7.253 ( 0.057 0.000 0.000) 0.057 7.258 ( -0.057 0.000 0.000) 0.057 7.283 ( 0.374 0.000 0.000) 0.374 7.348 ( -1.109 0.000 0.000) 1.109 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 7.658 0.000 0.000) 7.658 0.404 ( 8.024 0.000 0.000) 8.024 0.480 ( -6.278 0.000 0.000) 6.278 0.553 ( -6.258 0.000 0.000) 6.258 0.593 ( 3.948 0.000 0.000) 3.948 0.668 ( -2.489 0.000 0.000) 2.489 0.743 ( 3.622 0.000 0.000) 3.622 0.768 ( 3.102 0.000 0.000) 3.102 0.796 ( 4.994 0.000 0.000) 4.994 0.823 ( 0.054 0.000 0.000) 0.054 0.830 ( -2.569 0.000 0.000) 2.569 0.831 ( -0.434 0.000 0.000) 0.434 0.865 ( 1.684 0.000 0.000) 1.684 0.887 ( 0.778 0.000 0.000) 0.778 0.900 ( -0.749 0.000 0.000) 0.749 0.907 ( 0.129 0.000 0.000) 0.129 0.919 ( 1.910 0.000 0.000) 1.910 0.963 ( -1.675 0.000 0.000) 1.675 0.966 ( 5.456 0.000 0.000) 5.456 1.021 ( -0.071 0.000 0.000) 0.071 1.025 ( 0.785 0.000 0.000) 0.785 1.042 ( -0.881 0.000 0.000) 0.881 1.068 ( 1.148 0.000 0.000) 1.148 1.093 ( -2.699 0.000 0.000) 2.699 1.119 ( 0.759 0.000 0.000) 0.759 1.137 ( -1.481 0.000 0.000) 1.481 1.166 ( 0.074 0.000 0.000) 0.074 1.188 ( -1.405 0.000 0.000) 1.405 1.191 ( 8.602 0.000 0.000) 8.602 1.228 ( 6.276 0.000 0.000) 6.276 1.248 ( 2.728 0.000 0.000) 2.728 1.324 ( 2.626 0.000 0.000) 2.626 1.339 ( 4.133 0.000 0.000) 4.133 1.357 ( 3.272 0.000 0.000) 3.272 1.375 ( -4.403 0.000 0.000) 4.403 1.424 ( 0.602 0.000 0.000) 0.602 1.428 ( -2.706 0.000 0.000) 2.706 1.444 ( -3.274 0.000 0.000) 3.274 1.466 ( -1.063 0.000 0.000) 1.063 1.480 ( -0.625 0.000 0.000) 0.625 1.504 ( -0.329 0.000 0.000) 0.329 1.510 ( 1.909 0.000 0.000) 1.909 1.520 ( -1.333 0.000 0.000) 1.333 1.533 ( -1.030 0.000 0.000) 1.030 1.567 ( 1.673 0.000 0.000) 1.673 1.582 ( 0.673 0.000 0.000) 0.673 1.584 ( -0.575 0.000 0.000) 0.575 1.594 ( 0.411 0.000 0.000) 0.411 1.598 ( -0.891 0.000 0.000) 0.891 1.626 ( -1.780 0.000 0.000) 1.780 1.695 ( -4.637 0.000 0.000) 4.637 1.702 ( -4.293 0.000 0.000) 4.293 1.716 ( 1.980 0.000 0.000) 1.980 1.716 ( 1.723 0.000 0.000) 1.723 1.732 ( 0.703 0.000 0.000) 0.703 1.739 ( -0.953 0.000 0.000) 0.953 1.761 ( -1.656 0.000 0.000) 1.656 1.766 ( -1.630 0.000 0.000) 1.630 1.812 ( 1.434 0.000 0.000) 1.434 1.814 ( -0.776 0.000 0.000) 0.776 1.821 ( -0.886 0.000 0.000) 0.886 1.841 ( -1.572 0.000 0.000) 1.572 1.854 ( -4.422 0.000 0.000) 4.422 1.901 ( -3.596 0.000 0.000) 3.596 1.907 ( 1.980 0.000 0.000) 1.980 1.946 ( -0.838 0.000 0.000) 0.838 1.994 ( 0.779 0.000 0.000) 0.779 2.008 ( -0.257 0.000 0.000) 0.257 2.038 ( -0.560 0.000 0.000) 0.560 2.040 ( -1.214 0.000 0.000) 1.214 2.076 ( 2.533 0.000 0.000) 2.533 2.093 ( 2.154 0.000 0.000) 2.154 2.118 ( -0.934 0.000 0.000) 0.934 2.137 ( 0.260 0.000 0.000) 0.260 2.140 ( -0.051 0.000 0.000) 0.051 2.164 ( -2.372 0.000 0.000) 2.372 2.186 ( -0.224 0.000 0.000) 0.224 2.194 ( -1.383 0.000 0.000) 1.383 2.197 ( 2.353 0.000 0.000) 2.353 2.249 ( -2.124 0.000 0.000) 2.124 2.298 ( 4.079 0.000 0.000) 4.079 2.321 ( 2.260 0.000 0.000) 2.260 2.343 ( -0.101 0.000 0.000) 0.101 2.380 ( -3.507 0.000 0.000) 3.507 2.490 ( 3.040 0.000 0.000) 3.040 2.495 ( 2.172 0.000 0.000) 2.172 2.575 ( 2.202 0.000 0.000) 2.202 2.595 ( 0.200 0.000 0.000) 0.200 2.604 ( -0.586 0.000 0.000) 0.586 2.629 ( -1.230 0.000 0.000) 1.230 2.649 ( 0.593 0.000 0.000) 0.593 2.663 ( -0.670 0.000 0.000) 0.670 2.665 ( -0.857 0.000 0.000) 0.857 2.681 ( -3.769 0.000 0.000) 3.769 2.725 ( 2.096 0.000 0.000) 2.096 2.775 ( -2.036 0.000 0.000) 2.036 3.304 ( -0.087 0.000 0.000) 0.087 3.304 ( -0.093 0.000 0.000) 0.093 3.332 ( 0.267 0.000 0.000) 0.267 3.344 ( -0.809 0.000 0.000) 0.809 5.149 ( -0.087 0.000 0.000) 0.087 5.152 ( -0.454 0.000 0.000) 0.454 5.188 ( 0.380 0.000 0.000) 0.380 5.196 ( -0.375 0.000 0.000) 0.375 5.219 ( 0.494 0.000 0.000) 0.494 5.225 ( -0.074 0.000 0.000) 0.074 5.270 ( 0.488 0.000 0.000) 0.488 5.273 ( 0.168 0.000 0.000) 0.168 5.812 ( 0.053 0.000 0.000) 0.053 5.813 ( 0.006 0.000 0.000) 0.006 5.881 ( -0.004 0.000 0.000) 0.004 5.882 ( -0.061 0.000 0.000) 0.061 6.300 ( 0.265 0.000 0.000) 0.265 6.305 ( -0.211 0.000 0.000) 0.211 6.349 ( 0.964 0.000 0.000) 0.964 6.370 ( -1.037 0.000 0.000) 1.037 7.255 ( 0.090 0.000 0.000) 0.090 7.256 ( -0.089 0.000 0.000) 0.089 7.296 ( 0.900 0.000 0.000) 0.900 7.320 ( -1.348 0.000 0.000) 1.348 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.165 ( 0.000 9.547 0.000) 9.547 0.180 ( 0.000 9.575 0.000) 9.575 0.445 ( 0.000 21.807 0.000) 21.807 0.571 ( 0.000 7.240 0.000) 7.240 0.577 ( 0.000 -3.164 0.000) 3.164 0.625 ( 0.000 -4.698 0.000) 4.698 0.634 ( 0.000 2.056 0.000) 2.056 0.697 ( 0.000 2.346 0.000) 2.346 0.754 ( 0.000 2.398 0.000) 2.398 0.763 ( 0.000 -0.172 0.000) 0.172 0.818 ( 0.000 0.032 0.000) 0.032 0.860 ( 0.000 -0.455 0.000) 0.455 0.867 ( 0.000 2.549 0.000) 2.549 0.876 ( 0.000 3.185 0.000) 3.185 0.885 ( 0.000 0.854 0.000) 0.854 0.902 ( 0.000 0.286 0.000) 0.286 0.919 ( 0.000 -1.583 0.000) 1.583 0.932 ( 0.000 4.914 0.000) 4.914 0.941 ( 0.000 -2.638 0.000) 2.638 0.967 ( 0.000 -1.378 0.000) 1.378 1.004 ( 0.000 1.719 0.000) 1.719 1.012 ( 0.000 2.425 0.000) 2.425 1.039 ( 0.000 1.919 0.000) 1.919 1.044 ( 0.000 -0.516 0.000) 0.516 1.057 ( 0.000 -1.859 0.000) 1.859 1.156 ( 0.000 5.536 0.000) 5.536 1.165 ( 0.000 2.220 0.000) 2.220 1.170 ( 0.000 -1.929 0.000) 1.929 1.202 ( 0.000 1.158 0.000) 1.158 1.232 ( 0.000 2.309 0.000) 2.309 1.232 ( 0.000 3.161 0.000) 3.161 1.285 ( 0.000 6.798 0.000) 6.798 1.304 ( 0.000 3.148 0.000) 3.148 1.330 ( 0.000 0.545 0.000) 0.545 1.353 ( 0.000 -1.302 0.000) 1.302 1.414 ( 0.000 0.229 0.000) 0.229 1.425 ( 0.000 -1.855 0.000) 1.855 1.428 ( 0.000 1.424 0.000) 1.424 1.441 ( 0.000 -2.074 0.000) 2.074 1.477 ( 0.000 -2.722 0.000) 2.722 1.491 ( 0.000 -1.877 0.000) 1.877 1.524 ( 0.000 -4.811 0.000) 4.811 1.524 ( 0.000 -1.984 0.000) 1.984 1.531 ( 0.000 -0.213 0.000) 0.213 1.576 ( 0.000 0.919 0.000) 0.919 1.588 ( 0.000 0.423 0.000) 0.423 1.620 ( 0.000 1.487 0.000) 1.487 1.624 ( 0.000 1.561 0.000) 1.561 1.636 ( 0.000 -0.149 0.000) 0.149 1.643 ( 0.000 -1.793 0.000) 1.793 1.652 ( 0.000 0.387 0.000) 0.387 1.668 ( 0.000 -0.967 0.000) 0.967 1.710 ( 0.000 -1.260 0.000) 1.260 1.764 ( 0.000 0.289 0.000) 0.289 1.777 ( 0.000 1.344 0.000) 1.344 1.811 ( 0.000 -1.195 0.000) 1.195 1.824 ( 0.000 -2.556 0.000) 2.556 1.844 ( 0.000 0.338 0.000) 0.338 1.851 ( 0.000 0.243 0.000) 0.243 1.860 ( 0.000 1.829 0.000) 1.829 1.869 ( 0.000 -0.068 0.000) 0.068 1.898 ( 0.000 0.446 0.000) 0.446 1.920 ( 0.000 -1.058 0.000) 1.058 1.926 ( 0.000 1.273 0.000) 1.273 1.940 ( 0.000 -2.462 0.000) 2.462 1.953 ( 0.000 -2.834 0.000) 2.834 1.974 ( 0.000 -0.157 0.000) 0.157 2.008 ( 0.000 -2.431 0.000) 2.431 2.029 ( 0.000 -1.211 0.000) 1.211 2.053 ( 0.000 1.880 0.000) 1.880 2.073 ( 0.000 -3.025 0.000) 3.025 2.092 ( 0.000 1.135 0.000) 1.135 2.103 ( 0.000 -0.247 0.000) 0.247 2.122 ( 0.000 -0.494 0.000) 0.494 2.142 ( 0.000 -1.991 0.000) 1.991 2.160 ( 0.000 0.317 0.000) 0.317 2.193 ( 0.000 1.375 0.000) 1.375 2.215 ( 0.000 1.279 0.000) 1.279 2.247 ( 0.000 -0.386 0.000) 0.386 2.253 ( 0.000 -0.453 0.000) 0.453 2.265 ( 0.000 -2.177 0.000) 2.177 2.280 ( 0.000 0.605 0.000) 0.605 2.320 ( 0.000 -0.296 0.000) 0.296 2.374 ( 0.000 -2.899 0.000) 2.899 2.391 ( 0.000 0.382 0.000) 0.382 2.439 ( 0.000 -1.201 0.000) 1.201 2.462 ( 0.000 0.971 0.000) 0.971 2.603 ( 0.000 0.254 0.000) 0.254 2.615 ( 0.000 -0.531 0.000) 0.531 2.632 ( 0.000 -0.301 0.000) 0.301 2.635 ( 0.000 -0.473 0.000) 0.473 2.652 ( 0.000 -2.175 0.000) 2.175 2.700 ( 0.000 0.517 0.000) 0.517 2.709 ( 0.000 0.022 0.000) 0.022 2.804 ( 0.000 0.464 0.000) 0.464 2.874 ( 0.000 -2.017 0.000) 2.017 3.313 ( 0.000 0.461 0.000) 0.461 3.316 ( 0.000 0.564 0.000) 0.564 3.328 ( 0.000 0.155 0.000) 0.155 3.360 ( 0.000 -0.866 0.000) 0.866 5.163 ( 0.000 0.554 0.000) 0.554 5.179 ( 0.000 0.568 0.000) 0.568 5.188 ( 0.000 0.450 0.000) 0.450 5.193 ( 0.000 0.396 0.000) 0.396 5.208 ( 0.000 0.154 0.000) 0.154 5.217 ( 0.000 -0.140 0.000) 0.140 5.224 ( 0.000 0.067 0.000) 0.067 5.238 ( 0.000 -0.468 0.000) 0.468 5.824 ( 0.000 1.181 0.000) 1.181 5.879 ( 0.000 -0.298 0.000) 0.298 5.893 ( 0.000 0.961 0.000) 0.961 5.987 ( 0.000 -1.372 0.000) 1.372 6.293 ( 0.000 0.229 0.000) 0.229 6.313 ( 0.000 -0.279 0.000) 0.279 6.314 ( 0.000 0.054 0.000) 0.054 6.321 ( 0.000 -0.092 0.000) 0.092 7.255 ( 0.000 0.267 0.000) 0.267 7.266 ( 0.000 0.817 0.000) 0.817 7.274 ( 0.000 -0.216 0.000) 0.216 7.348 ( 0.000 -1.252 0.000) 1.252 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( 7.295 6.024 0.000) 9.461 0.385 ( 5.881 11.633 0.000) 13.036 0.483 ( 7.490 5.204 0.000) 9.121 0.601 ( -1.000 0.573 0.000) 1.153 0.627 ( 4.491 3.848 0.000) 5.914 0.642 ( 3.231 -0.934 0.000) 3.363 0.677 ( 4.058 1.751 0.000) 4.420 0.696 ( -2.836 3.250 0.000) 4.313 0.713 ( 0.995 1.705 0.000) 1.974 0.819 ( 3.176 0.472 0.000) 3.211 0.840 ( 1.510 -0.569 0.000) 1.614 0.858 ( -0.795 1.784 0.000) 1.953 0.872 ( 0.459 -0.040 0.000) 0.460 0.884 ( -0.543 -1.257 0.000) 1.369 0.891 ( -0.978 1.250 0.000) 1.587 0.900 ( 1.861 2.406 0.000) 3.042 0.939 ( 0.215 -1.207 0.000) 1.226 0.955 ( 2.025 5.306 0.000) 5.680 0.974 ( 1.338 0.159 0.000) 1.347 0.997 ( 6.338 -2.405 0.000) 6.779 1.015 ( 0.023 1.800 0.000) 1.801 1.018 ( 1.702 2.630 0.000) 3.133 1.030 ( -0.544 0.669 0.000) 0.863 1.062 ( 2.355 1.667 0.000) 2.885 1.098 ( 2.966 -0.067 0.000) 2.967 1.130 ( -1.237 4.002 0.000) 4.188 1.163 ( -1.336 2.178 0.000) 2.555 1.165 ( -0.001 -2.447 0.000) 2.447 1.199 ( -0.750 1.902 0.000) 2.045 1.259 ( 0.926 0.794 0.000) 1.220 1.263 ( -0.111 4.613 0.000) 4.614 1.268 ( 0.577 4.445 0.000) 4.482 1.273 ( 1.536 1.168 0.000) 1.929 1.322 ( 0.127 0.972 0.000) 0.980 1.392 ( 1.279 -1.161 0.000) 1.728 1.400 ( -0.843 -1.377 0.000) 1.615 1.428 ( 1.523 -0.813 0.000) 1.727 1.455 ( 0.412 0.839 0.000) 0.934 1.471 ( -0.646 -2.623 0.000) 2.701 1.473 ( 1.777 0.280 0.000) 1.799 1.481 ( -0.261 -2.171 0.000) 2.187 1.521 ( 0.389 -1.516 0.000) 1.565 1.523 ( 0.136 -5.358 0.000) 5.359 1.553 ( 1.402 1.164 0.000) 1.822 1.557 ( -1.509 1.300 0.000) 1.992 1.587 ( -1.658 0.833 0.000) 1.856 1.592 ( -0.942 -0.163 0.000) 0.956 1.609 ( -1.081 0.766 0.000) 1.325 1.629 ( -1.358 0.278 0.000) 1.387 1.659 ( 0.919 -1.525 0.000) 1.781 1.659 ( 0.459 -0.531 0.000) 0.702 1.696 ( 1.924 0.424 0.000) 1.970 1.709 ( -0.426 0.308 0.000) 0.526 1.725 ( -0.429 1.723 0.000) 1.776 1.769 ( -0.733 1.922 0.000) 2.057 1.788 ( -1.274 -0.928 0.000) 1.576 1.808 ( -0.634 0.315 0.000) 0.708 1.825 ( -2.312 -1.405 0.000) 2.705 1.840 ( -0.882 0.411 0.000) 0.973 1.852 ( -4.003 1.248 0.000) 4.193 1.855 ( -1.372 0.344 0.000) 1.415 1.887 ( -1.346 0.216 0.000) 1.363 1.905 ( 0.730 -0.195 0.000) 0.755 1.914 ( -0.171 -2.360 0.000) 2.366 1.930 ( -3.343 0.047 0.000) 3.343 1.963 ( 0.123 -1.012 0.000) 1.019 1.971 ( -1.734 -1.107 0.000) 2.057 1.991 ( -0.036 -1.713 0.000) 1.713 2.018 ( 0.433 -2.802 0.000) 2.835 2.050 ( 0.200 1.535 0.000) 1.548 2.075 ( -0.129 -2.765 0.000) 2.768 2.084 ( 0.315 -0.624 0.000) 0.699 2.112 ( -2.273 -0.167 0.000) 2.279 2.118 ( -2.468 0.051 0.000) 2.469 2.140 ( -1.794 -1.139 0.000) 2.125 2.143 ( 1.826 -1.154 0.000) 2.160 2.188 ( 0.494 0.559 0.000) 0.746 2.200 ( -0.055 -0.940 0.000) 0.941 2.220 ( 0.398 -0.086 0.000) 0.407 2.247 ( 1.826 -0.963 0.000) 2.065 2.262 ( -0.272 -1.603 0.000) 1.626 2.274 ( -2.922 0.597 0.000) 2.983 2.344 ( 0.673 1.022 0.000) 1.224 2.416 ( 1.161 -1.109 0.000) 1.605 2.423 ( 2.891 0.560 0.000) 2.945 2.442 ( 0.463 0.814 0.000) 0.937 2.497 ( 3.451 -1.697 0.000) 3.845 2.562 ( -1.054 -2.069 0.000) 2.322 2.612 ( -0.213 -0.188 0.000) 0.284 2.634 ( -0.693 -1.395 0.000) 1.557 2.639 ( 0.567 -0.101 0.000) 0.576 2.658 ( 0.059 -0.630 0.000) 0.633 2.691 ( -0.775 0.522 0.000) 0.934 2.704 ( -0.187 -0.132 0.000) 0.229 2.776 ( -2.764 0.369 0.000) 2.788 2.826 ( -2.503 0.474 0.000) 2.548 3.311 ( -0.199 0.437 0.000) 0.480 3.311 ( -0.186 0.438 0.000) 0.476 3.329 ( -0.081 -0.152 0.000) 0.172 3.354 ( -0.572 -0.731 0.000) 0.928 5.160 ( -0.270 0.609 0.000) 0.666 5.173 ( -0.808 0.606 0.000) 1.010 5.184 ( 0.260 0.318 0.000) 0.411 5.205 ( -0.247 0.096 0.000) 0.265 5.207 ( 0.741 0.320 0.000) 0.807 5.225 ( 0.104 0.076 0.000) 0.129 5.239 ( 1.218 -1.467 0.000) 1.907 5.247 ( 0.703 -0.659 0.000) 0.964 5.825 ( 0.067 1.214 0.000) 1.216 5.877 ( -2.903 2.872 0.000) 4.083 5.879 ( 0.027 -0.255 0.000) 0.256 5.896 ( -1.340 1.714 0.000) 2.176 6.297 ( 0.314 0.331 0.000) 0.456 6.311 ( -0.177 0.186 0.000) 0.256 6.329 ( 0.595 -0.244 0.000) 0.643 6.358 ( 1.066 -2.286 0.000) 2.522 7.256 ( 0.070 0.278 0.000) 0.287 7.265 ( -0.132 0.725 0.000) 0.737 7.279 ( 0.382 -0.348 0.000) 0.517 7.337 ( -0.974 -1.095 0.000) 1.465 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 6.403 3.324 0.000) 7.214 0.444 ( 2.914 9.145 0.000) 9.598 0.541 ( -3.456 5.075 0.000) 6.140 0.576 ( -4.729 2.956 0.000) 5.577 0.624 ( 4.020 1.881 0.000) 4.438 0.689 ( -1.684 0.715 0.000) 1.830 0.733 ( 2.868 -1.351 0.000) 3.170 0.742 ( 2.742 -1.690 0.000) 3.221 0.796 ( 2.238 2.025 0.000) 3.018 0.826 ( -2.120 -0.243 0.000) 2.134 0.838 ( 0.115 0.936 0.000) 0.943 0.850 ( -0.171 1.301 0.000) 1.312 0.876 ( 0.932 -0.966 0.000) 1.342 0.888 ( 0.507 2.891 0.000) 2.935 0.928 ( 2.524 0.617 0.000) 2.598 0.950 ( 1.185 -0.880 0.000) 1.476 0.964 ( -1.174 -0.480 0.000) 1.268 0.968 ( 4.791 1.589 0.000) 5.048 0.982 ( -1.295 1.651 0.000) 2.098 1.013 ( 0.249 3.284 0.000) 3.293 1.032 ( 0.075 2.099 0.000) 2.101 1.037 ( 0.661 2.647 0.000) 2.728 1.075 ( -0.762 1.551 0.000) 1.728 1.095 ( -1.619 0.669 0.000) 1.752 1.140 ( 1.564 1.604 0.000) 2.240 1.157 ( 0.129 1.928 0.000) 1.933 1.182 ( 2.067 0.391 0.000) 2.103 1.182 ( 2.070 0.389 0.000) 2.107 1.220 ( 4.483 2.053 0.000) 4.931 1.258 ( 1.542 1.464 0.000) 2.126 1.258 ( 1.515 2.484 0.000) 2.909 1.326 ( 2.865 0.856 0.000) 2.990 1.333 ( 2.417 0.104 0.000) 2.419 1.350 ( 0.231 -0.315 0.000) 0.391 1.395 ( -1.346 -0.111 0.000) 1.350 1.400 ( 0.438 -0.298 0.000) 0.530 1.411 ( 0.508 -1.110 0.000) 1.221 1.458 ( 0.500 0.463 0.000) 0.682 1.470 ( 0.867 -0.732 0.000) 1.134 1.493 ( -1.130 0.037 0.000) 1.130 1.501 ( -2.072 -0.611 0.000) 2.160 1.513 ( -1.520 -1.493 0.000) 2.131 1.523 ( 1.718 2.431 0.000) 2.977 1.535 ( 0.671 0.804 0.000) 1.047 1.563 ( -0.675 0.536 0.000) 0.862 1.572 ( -0.978 -1.353 0.000) 1.669 1.573 ( 0.478 0.089 0.000) 0.486 1.594 ( -0.448 0.004 0.000) 0.448 1.606 ( 0.422 0.875 0.000) 0.971 1.629 ( -1.546 0.617 0.000) 1.665 1.689 ( 0.661 -0.985 0.000) 1.187 1.700 ( -2.501 -0.622 0.000) 2.577 1.718 ( -4.024 1.055 0.000) 4.160 1.720 ( 1.032 1.065 0.000) 1.483 1.739 ( -2.038 -0.678 0.000) 2.148 1.755 ( -0.938 0.663 0.000) 1.148 1.762 ( -1.288 0.048 0.000) 1.289 1.765 ( 1.784 0.962 0.000) 2.027 1.804 ( -2.107 -0.437 0.000) 2.152 1.821 ( -1.271 0.618 0.000) 1.413 1.835 ( 1.623 0.645 0.000) 1.747 1.846 ( -2.082 1.315 0.000) 2.462 1.858 ( -3.158 0.588 0.000) 3.212 1.898 ( -3.550 -0.360 0.000) 3.568 1.901 ( 1.938 -0.651 0.000) 2.045 1.939 ( -0.696 -0.818 0.000) 1.074 1.976 ( 0.975 -1.876 0.000) 2.114 1.993 ( -0.386 -1.641 0.000) 1.686 2.032 ( 0.129 -0.706 0.000) 0.718 2.040 ( -1.100 0.067 0.000) 1.102 2.076 ( 1.884 -1.220 0.000) 2.244 2.080 ( 1.304 -0.858 0.000) 1.561 2.100 ( -0.052 -2.161 0.000) 2.162 2.109 ( -0.198 -2.911 0.000) 2.918 2.112 ( 0.046 -2.585 0.000) 2.586 2.153 ( -1.772 -2.015 0.000) 2.683 2.187 ( -0.340 0.048 0.000) 0.344 2.196 ( -1.409 1.400 0.000) 1.987 2.207 ( 0.060 0.470 0.000) 0.474 2.234 ( -1.337 -1.020 0.000) 1.682 2.282 ( 3.591 -1.203 0.000) 3.787 2.311 ( 2.463 -1.066 0.000) 2.684 2.340 ( -0.738 -0.522 0.000) 0.905 2.363 ( -3.617 -1.243 0.000) 3.824 2.494 ( 3.116 0.383 0.000) 3.139 2.503 ( 2.250 0.747 0.000) 2.370 2.549 ( 1.534 -1.962 0.000) 2.491 2.565 ( 0.378 -2.266 0.000) 2.297 2.603 ( -0.598 0.095 0.000) 0.606 2.612 ( -1.272 -0.965 0.000) 1.597 2.652 ( 0.749 -0.131 0.000) 0.761 2.656 ( -0.055 -0.483 0.000) 0.486 2.672 ( -0.789 0.723 0.000) 1.070 2.700 ( -3.454 1.046 0.000) 3.609 2.723 ( 2.149 -0.369 0.000) 2.180 2.777 ( -2.533 -0.260 0.000) 2.546 3.307 ( -0.074 0.358 0.000) 0.365 3.308 ( -0.118 0.398 0.000) 0.415 3.329 ( 0.227 -0.226 0.000) 0.320 3.339 ( -0.671 -0.444 0.000) 0.805 5.155 ( -0.060 0.691 0.000) 0.694 5.159 ( -0.438 0.712 0.000) 0.836 5.190 ( 0.338 0.175 0.000) 0.381 5.198 ( -0.380 0.107 0.000) 0.395 5.221 ( 0.484 0.202 0.000) 0.524 5.226 ( -0.059 0.136 0.000) 0.149 5.257 ( 0.476 -1.305 0.000) 1.389 5.259 ( 0.291 -0.996 0.000) 1.037 5.828 ( 0.223 1.404 0.000) 1.422 5.837 ( -0.860 2.125 0.000) 2.292 5.881 ( 0.118 -0.095 0.000) 0.152 5.885 ( -0.305 0.283 0.000) 0.416 6.304 ( 0.271 0.425 0.000) 0.504 6.308 ( -0.152 0.350 0.000) 0.382 6.343 ( 0.777 -0.540 0.000) 0.946 6.359 ( -0.570 -1.113 0.000) 1.251 7.258 ( 0.146 0.352 0.000) 0.381 7.261 ( -0.181 0.524 0.000) 0.554 7.291 ( 0.811 -0.488 0.000) 0.947 7.313 ( -1.194 -0.764 0.000) 1.417 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 0.000 9.302 0.000) 9.302 0.349 ( 0.000 8.548 0.000) 8.548 0.489 ( 0.000 -6.328 0.000) 6.328 0.498 ( 0.000 -7.226 0.000) 7.226 0.670 ( 0.000 1.641 0.000) 1.641 0.696 ( 0.000 -1.218 0.000) 1.218 0.714 ( 0.000 7.082 0.000) 7.082 0.770 ( 0.000 8.451 0.000) 8.451 0.775 ( 0.000 1.661 0.000) 1.661 0.798 ( 0.000 -2.097 0.000) 2.097 0.814 ( 0.000 3.859 0.000) 3.859 0.849 ( 0.000 -1.729 0.000) 1.729 0.873 ( 0.000 -1.117 0.000) 1.117 0.879 ( 0.000 -2.295 0.000) 2.295 0.883 ( 0.000 -2.382 0.000) 2.382 0.885 ( 0.000 -1.157 0.000) 1.157 0.917 ( 0.000 -0.255 0.000) 0.255 0.917 ( 0.000 0.744 0.000) 0.744 1.015 ( 0.000 12.315 0.000) 12.315 1.025 ( 0.000 0.396 0.000) 0.396 1.030 ( 0.000 -0.814 0.000) 0.814 1.036 ( 0.000 0.650 0.000) 0.650 1.046 ( 0.000 0.439 0.000) 0.439 1.060 ( 0.000 2.164 0.000) 2.164 1.103 ( 0.000 -0.186 0.000) 0.186 1.152 ( 0.000 6.489 0.000) 6.489 1.215 ( 0.000 1.275 0.000) 1.275 1.219 ( 0.000 1.412 0.000) 1.412 1.242 ( 0.000 3.181 0.000) 3.181 1.265 ( 0.000 0.597 0.000) 0.597 1.293 ( 0.000 -1.587 0.000) 1.587 1.293 ( 0.000 -9.874 0.000) 9.874 1.333 ( 0.000 0.483 0.000) 0.483 1.362 ( 0.000 1.796 0.000) 1.796 1.370 ( 0.000 4.119 0.000) 4.119 1.371 ( 0.000 -3.311 0.000) 3.311 1.396 ( 0.000 -1.457 0.000) 1.457 1.406 ( 0.000 -4.161 0.000) 4.161 1.415 ( 0.000 1.269 0.000) 1.269 1.445 ( 0.000 -0.632 0.000) 0.632 1.457 ( 0.000 0.562 0.000) 0.562 1.483 ( 0.000 -2.121 0.000) 2.121 1.528 ( 0.000 5.959 0.000) 5.959 1.549 ( 0.000 4.111 0.000) 4.111 1.583 ( 0.000 -0.357 0.000) 0.357 1.603 ( 0.000 1.731 0.000) 1.731 1.632 ( 0.000 -1.039 0.000) 1.039 1.643 ( 0.000 -0.096 0.000) 0.096 1.644 ( 0.000 0.945 0.000) 0.945 1.648 ( 0.000 1.464 0.000) 1.464 1.660 ( 0.000 0.170 0.000) 0.170 1.674 ( 0.000 1.163 0.000) 1.163 1.687 ( 0.000 -1.705 0.000) 1.705 1.721 ( 0.000 -5.376 0.000) 5.376 1.737 ( 0.000 -3.645 0.000) 3.645 1.763 ( 0.000 -4.008 0.000) 4.008 1.814 ( 0.000 2.829 0.000) 2.829 1.845 ( 0.000 0.102 0.000) 0.102 1.857 ( 0.000 -1.139 0.000) 1.139 1.863 ( 0.000 -0.348 0.000) 0.348 1.890 ( 0.000 0.047 0.000) 0.047 1.894 ( 0.000 -0.775 0.000) 0.775 1.896 ( 0.000 1.196 0.000) 1.196 1.902 ( 0.000 -1.482 0.000) 1.482 1.946 ( 0.000 0.493 0.000) 0.493 1.968 ( 0.000 -1.962 0.000) 1.962 1.969 ( 0.000 3.300 0.000) 3.300 1.980 ( 0.000 0.525 0.000) 0.525 2.011 ( 0.000 0.156 0.000) 0.156 2.025 ( 0.000 -0.651 0.000) 0.651 2.061 ( 0.000 -3.351 0.000) 3.351 2.075 ( 0.000 -4.598 0.000) 4.598 2.090 ( 0.000 1.769 0.000) 1.769 2.114 ( 0.000 -0.844 0.000) 0.844 2.123 ( 0.000 1.958 0.000) 1.958 2.153 ( 0.000 -1.146 0.000) 1.146 2.210 ( 0.000 0.508 0.000) 0.508 2.224 ( 0.000 -1.334 0.000) 1.334 2.247 ( 0.000 -0.132 0.000) 0.132 2.247 ( 0.000 -0.132 0.000) 0.132 2.248 ( 0.000 2.376 0.000) 2.376 2.290 ( 0.000 -0.021 0.000) 0.021 2.310 ( 0.000 -0.680 0.000) 0.680 2.312 ( 0.000 -2.890 0.000) 2.890 2.399 ( 0.000 0.635 0.000) 0.635 2.416 ( 0.000 -1.164 0.000) 1.164 2.509 ( 0.000 3.956 0.000) 3.956 2.589 ( 0.000 -4.177 0.000) 4.177 2.613 ( 0.000 0.737 0.000) 0.737 2.613 ( 0.000 0.315 0.000) 0.315 2.623 ( 0.000 -0.611 0.000) 0.611 2.626 ( 0.000 -0.702 0.000) 0.702 2.707 ( 0.000 0.205 0.000) 0.205 2.709 ( 0.000 -0.005 0.000) 0.005 2.815 ( 0.000 0.816 0.000) 0.816 2.837 ( 0.000 -1.651 0.000) 1.651 3.324 ( 0.000 0.790 0.000) 0.790 3.326 ( 0.000 0.424 0.000) 0.424 3.330 ( 0.000 -0.032 0.000) 0.032 3.341 ( 0.000 -1.032 0.000) 1.032 5.176 ( 0.000 0.690 0.000) 0.690 5.185 ( 0.000 -0.152 0.000) 0.152 5.197 ( 0.000 0.389 0.000) 0.389 5.200 ( 0.000 0.116 0.000) 0.116 5.213 ( 0.000 0.550 0.000) 0.550 5.218 ( 0.000 0.299 0.000) 0.299 5.223 ( 0.000 -0.189 0.000) 0.189 5.226 ( 0.000 -0.722 0.000) 0.722 5.849 ( 0.000 1.336 0.000) 1.336 5.869 ( 0.000 -0.807 0.000) 0.807 5.919 ( 0.000 1.746 0.000) 1.746 5.955 ( 0.000 -2.006 0.000) 2.006 6.299 ( 0.000 0.383 0.000) 0.383 6.306 ( 0.000 -0.414 0.000) 0.414 6.316 ( 0.000 0.111 0.000) 0.111 6.318 ( 0.000 -0.134 0.000) 0.134 7.261 ( 0.000 0.401 0.000) 0.401 7.269 ( 0.000 -0.369 0.000) 0.369 7.288 ( 0.000 1.494 0.000) 1.494 7.319 ( 0.000 -1.759 0.000) 1.759 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 4.821 7.341 0.000) 8.782 0.501 ( 10.365 4.532 0.000) 11.312 0.534 ( 3.657 -5.978 0.000) 7.008 0.574 ( 4.319 -2.839 0.000) 5.169 0.658 ( -1.279 7.456 0.000) 7.565 0.675 ( 0.100 2.406 0.000) 2.408 0.710 ( 0.700 -1.307 0.000) 1.483 0.726 ( -2.749 3.683 0.000) 4.596 0.781 ( -0.100 -4.706 0.000) 4.707 0.809 ( -1.272 -3.631 0.000) 3.847 0.848 ( 1.445 2.054 0.000) 2.512 0.868 ( 3.446 4.191 0.000) 5.426 0.872 ( -1.256 -0.059 0.000) 1.257 0.881 ( 1.226 0.385 0.000) 1.285 0.904 ( 0.847 -0.274 0.000) 0.890 0.922 ( 1.026 0.971 0.000) 1.413 0.936 ( 1.515 -1.378 0.000) 2.048 0.948 ( 3.597 -2.758 0.000) 4.533 1.026 ( -1.121 1.322 0.000) 1.733 1.029 ( 1.055 9.045 0.000) 9.107 1.031 ( -0.011 0.296 0.000) 0.296 1.070 ( 4.556 2.444 0.000) 5.170 1.083 ( 1.719 1.055 0.000) 2.017 1.091 ( 5.098 1.703 0.000) 5.375 1.113 ( 0.284 -2.399 0.000) 2.416 1.154 ( 1.122 7.262 0.000) 7.348 1.202 ( -1.416 2.624 0.000) 2.982 1.224 ( 0.411 3.461 0.000) 3.485 1.242 ( -0.026 2.758 0.000) 2.758 1.274 ( 0.764 -0.397 0.000) 0.860 1.284 ( -0.771 -1.019 0.000) 1.278 1.294 ( 1.399 -7.987 0.000) 8.109 1.322 ( -0.614 0.740 0.000) 0.962 1.352 ( -0.406 2.061 0.000) 2.101 1.368 ( -0.795 -2.889 0.000) 2.997 1.379 ( -0.231 -1.098 0.000) 1.122 1.402 ( -0.342 -0.383 0.000) 0.513 1.403 ( 1.925 0.769 0.000) 2.073 1.430 ( 1.432 -1.471 0.000) 2.053 1.437 ( -1.243 -2.459 0.000) 2.755 1.477 ( 1.430 0.702 0.000) 1.593 1.507 ( 2.551 -0.437 0.000) 2.588 1.531 ( 0.500 6.049 0.000) 6.070 1.565 ( 1.443 1.055 0.000) 1.787 1.578 ( -0.582 0.623 0.000) 0.852 1.592 ( -1.277 0.379 0.000) 1.333 1.609 ( -1.956 -1.827 0.000) 2.676 1.616 ( -1.410 0.988 0.000) 1.722 1.646 ( -0.750 1.544 0.000) 1.717 1.655 ( 0.586 1.217 0.000) 1.350 1.658 ( 0.969 -0.334 0.000) 1.025 1.672 ( -1.002 -1.157 0.000) 1.530 1.713 ( 2.330 0.374 0.000) 2.359 1.750 ( 0.765 -1.772 0.000) 1.931 1.752 ( 2.062 -4.186 0.000) 4.666 1.774 ( 0.603 -1.922 0.000) 2.014 1.795 ( -0.842 4.198 0.000) 4.282 1.838 ( -2.365 0.773 0.000) 2.488 1.843 ( -0.762 -0.142 0.000) 0.775 1.851 ( -3.467 -0.144 0.000) 3.470 1.861 ( -0.988 -2.384 0.000) 2.581 1.888 ( -0.311 1.193 0.000) 1.233 1.893 ( -0.581 -0.473 0.000) 0.750 1.897 ( 0.441 -0.168 0.000) 0.472 1.938 ( -2.533 -0.146 0.000) 2.537 1.948 ( -1.680 -0.321 0.000) 1.711 1.952 ( 0.243 -1.407 0.000) 1.428 1.962 ( -3.366 -1.542 0.000) 3.702 1.983 ( 0.155 2.326 0.000) 2.331 2.025 ( 0.089 -1.206 0.000) 1.210 2.052 ( -0.875 -3.110 0.000) 3.230 2.053 ( -0.405 -2.997 0.000) 3.024 2.101 ( -2.154 -0.088 0.000) 2.156 2.111 ( -1.974 -0.680 0.000) 2.088 2.121 ( -2.824 0.205 0.000) 2.831 2.124 ( -0.285 -0.234 0.000) 0.369 2.200 ( 0.106 0.866 0.000) 0.873 2.206 ( -0.095 1.680 0.000) 1.683 2.216 ( 0.576 -0.459 0.000) 0.736 2.232 ( 0.507 -0.497 0.000) 0.710 2.235 ( 0.090 -1.087 0.000) 1.091 2.249 ( -1.521 -2.549 0.000) 2.969 2.366 ( 1.492 1.347 0.000) 2.010 2.392 ( 1.656 -1.405 0.000) 2.172 2.438 ( 2.964 1.106 0.000) 3.164 2.464 ( 3.100 -1.697 0.000) 3.534 2.480 ( -0.648 2.904 0.000) 2.975 2.530 ( -2.153 -2.113 0.000) 3.017 2.617 ( 0.304 0.662 0.000) 0.729 2.622 ( -0.176 0.290 0.000) 0.340 2.631 ( 0.654 -0.715 0.000) 0.969 2.640 ( 0.221 -1.283 0.000) 1.302 2.698 ( -0.712 0.273 0.000) 0.763 2.702 ( -0.503 -0.160 0.000) 0.528 2.787 ( -2.534 0.922 0.000) 2.696 2.810 ( -2.208 -1.483 0.000) 2.660 3.320 ( -0.346 0.480 0.000) 0.591 3.322 ( -0.195 0.733 0.000) 0.759 3.327 ( -0.246 -0.184 0.000) 0.307 3.338 ( -0.343 -0.906 0.000) 0.969 5.174 ( -0.150 0.809 0.000) 0.823 5.186 ( 0.053 -0.324 0.000) 0.329 5.187 ( -0.575 0.815 0.000) 0.997 5.200 ( -0.209 -0.514 0.000) 0.555 5.219 ( 0.455 0.741 0.000) 0.869 5.224 ( 0.438 -0.028 0.000) 0.439 5.227 ( 0.386 -0.159 0.000) 0.417 5.233 ( 0.486 -0.801 0.000) 0.937 5.850 ( 0.119 1.347 0.000) 1.353 5.870 ( 0.102 -0.779 0.000) 0.785 5.904 ( -1.285 1.108 0.000) 1.697 5.917 ( -2.343 -0.043 0.000) 2.343 6.306 ( 0.550 0.715 0.000) 0.902 6.316 ( 0.040 0.333 0.000) 0.335 6.323 ( 0.335 -0.370 0.000) 0.499 6.325 ( 1.029 -1.325 0.000) 1.677 7.263 ( 0.126 0.453 0.000) 0.471 7.271 ( 0.247 -0.459 0.000) 0.521 7.284 ( -0.347 1.323 0.000) 1.368 7.311 ( -0.664 -1.548 0.000) 1.684 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 4.888 5.424 0.000) 7.302 0.580 ( -1.221 4.796 0.000) 4.949 0.599 ( 1.592 -1.367 0.000) 2.098 0.628 ( 0.193 -0.484 0.000) 0.521 0.670 ( -0.606 5.274 0.000) 5.309 0.680 ( 0.393 0.847 0.000) 0.933 0.715 ( 0.660 -1.653 0.000) 1.780 0.738 ( 4.036 2.639 0.000) 4.822 0.768 ( -1.035 -4.385 0.000) 4.506 0.817 ( 2.147 -4.259 0.000) 4.770 0.830 ( -2.613 0.977 0.000) 2.789 0.847 ( -0.918 -0.332 0.000) 0.976 0.909 ( 1.487 1.386 0.000) 2.033 0.920 ( 1.223 -0.667 0.000) 1.394 0.934 ( -0.639 0.814 0.000) 1.035 0.945 ( 3.056 2.319 0.000) 3.836 0.946 ( -0.618 -0.786 0.000) 1.000 0.995 ( -1.921 2.097 0.000) 2.844 1.004 ( 2.382 -3.052 0.000) 3.871 1.043 ( -0.046 -1.387 0.000) 1.387 1.059 ( 1.486 6.185 0.000) 6.361 1.088 ( -1.663 2.178 0.000) 2.740 1.120 ( 0.403 1.347 0.000) 1.406 1.126 ( 0.354 -0.544 0.000) 0.649 1.191 ( 1.484 2.713 0.000) 3.092 1.198 ( 2.549 1.120 0.000) 2.784 1.205 ( 0.557 1.545 0.000) 1.642 1.240 ( -0.017 4.705 0.000) 4.705 1.254 ( 1.261 2.180 0.000) 2.519 1.269 ( -0.489 -0.662 0.000) 0.823 1.283 ( 2.233 0.994 0.000) 2.444 1.333 ( 0.785 -0.031 0.000) 0.786 1.345 ( -0.212 0.584 0.000) 0.621 1.349 ( 0.033 -0.180 0.000) 0.183 1.385 ( 1.016 -2.331 0.000) 2.543 1.394 ( 3.959 0.830 0.000) 4.045 1.410 ( -0.679 -2.809 0.000) 2.890 1.422 ( 5.494 -2.420 0.000) 6.003 1.448 ( 2.090 0.712 0.000) 2.208 1.474 ( 2.771 -0.022 0.000) 2.772 1.495 ( -0.661 1.568 0.000) 1.701 1.526 ( -1.472 1.737 0.000) 2.277 1.546 ( -2.797 -0.170 0.000) 2.802 1.554 ( -2.937 -1.756 0.000) 3.422 1.576 ( 2.518 1.955 0.000) 3.188 1.576 ( 0.738 1.155 0.000) 1.370 1.591 ( -0.348 0.925 0.000) 0.988 1.599 ( 0.624 -0.038 0.000) 0.626 1.639 ( 0.604 2.430 0.000) 2.504 1.651 ( -0.596 1.569 0.000) 1.678 1.669 ( 0.500 -0.683 0.000) 0.846 1.675 ( 0.289 -1.278 0.000) 1.311 1.736 ( -3.340 0.633 0.000) 3.400 1.746 ( -5.193 1.393 0.000) 5.376 1.751 ( 0.462 1.151 0.000) 1.241 1.752 ( -1.623 -0.284 0.000) 1.648 1.770 ( -1.133 1.917 0.000) 2.227 1.772 ( -2.788 -0.160 0.000) 2.793 1.795 ( 1.710 -0.300 0.000) 1.736 1.840 ( -1.282 -0.541 0.000) 1.392 1.841 ( 2.165 0.742 0.000) 2.288 1.876 ( -0.658 0.364 0.000) 0.752 1.882 ( 0.201 -1.690 0.000) 1.702 1.884 ( -2.848 -1.597 0.000) 3.265 1.890 ( -1.603 2.867 0.000) 3.285 1.905 ( -0.836 -1.132 0.000) 1.407 1.934 ( 0.544 -2.321 0.000) 2.384 1.948 ( -0.552 -2.917 0.000) 2.969 2.000 ( 1.330 -1.082 0.000) 1.715 2.025 ( -0.388 -1.797 0.000) 1.839 2.033 ( -0.348 -3.426 0.000) 3.444 2.040 ( -0.831 -3.572 0.000) 3.667 2.062 ( -0.431 -0.020 0.000) 0.431 2.072 ( -0.022 -1.135 0.000) 1.135 2.074 ( -1.421 0.525 0.000) 1.515 2.102 ( -1.817 -2.343 0.000) 2.965 2.206 ( 0.409 1.711 0.000) 1.760 2.216 ( 0.564 0.864 0.000) 1.032 2.224 ( -1.164 0.434 0.000) 1.242 2.227 ( -0.395 -0.298 0.000) 0.495 2.266 ( 3.172 -0.196 0.000) 3.178 2.284 ( 2.824 -1.678 0.000) 3.285 2.332 ( -2.889 0.239 0.000) 2.899 2.346 ( -3.523 -0.883 0.000) 3.632 2.503 ( 2.748 0.604 0.000) 2.814 2.518 ( 1.748 0.861 0.000) 1.948 2.519 ( 1.911 -1.200 0.000) 2.257 2.535 ( 0.755 -1.027 0.000) 1.274 2.609 ( -0.630 0.727 0.000) 0.962 2.615 ( -0.704 1.123 0.000) 1.325 2.634 ( -0.291 -1.671 0.000) 1.696 2.638 ( -0.215 -1.200 0.000) 1.219 2.689 ( 0.395 1.070 0.000) 1.141 2.709 ( 1.578 -1.026 0.000) 1.882 2.725 ( -2.772 1.655 0.000) 3.229 2.757 ( -2.623 -1.671 0.000) 3.110 3.316 ( -0.061 0.490 0.000) 0.493 3.318 ( -0.198 0.599 0.000) 0.630 3.324 ( 0.057 -0.367 0.000) 0.371 3.329 ( -0.393 -0.623 0.000) 0.736 5.172 ( 0.034 0.995 0.000) 0.996 5.176 ( -0.386 1.042 0.000) 1.112 5.188 ( 0.187 -0.558 0.000) 0.589 5.194 ( -0.333 -0.667 0.000) 0.746 5.228 ( 0.302 0.559 0.000) 0.635 5.230 ( 0.106 0.267 0.000) 0.287 5.238 ( 0.418 -0.672 0.000) 0.791 5.241 ( 0.150 -0.859 0.000) 0.872 5.855 ( 0.427 1.391 0.000) 1.456 5.872 ( -1.241 1.384 0.000) 1.859 5.875 ( 0.343 -0.652 0.000) 0.737 5.887 ( -0.865 -0.260 0.000) 0.903 6.316 ( 0.248 0.876 0.000) 0.910 6.317 ( 0.041 0.650 0.000) 0.652 6.331 ( 0.382 -0.768 0.000) 0.858 6.336 ( 0.034 -1.255 0.000) 1.255 7.267 ( 0.311 0.625 0.000) 0.698 7.275 ( -0.442 0.950 0.000) 1.048 7.280 ( 0.568 -0.695 0.000) 0.898 7.295 ( -0.826 -1.094 0.000) 1.371 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.137 ( 0.000 0.000 7.519) 7.519 0.200 ( 0.000 0.000 10.666) 10.666 0.405 ( 0.000 0.000 19.833) 19.833 0.418 ( 0.000 0.000 -6.567) 6.567 0.574 ( 0.000 0.000 -8.317) 8.317 0.630 ( 0.000 0.000 1.726) 1.726 0.662 ( 0.000 0.000 0.949) 0.949 0.683 ( 0.000 0.000 6.088) 6.088 0.767 ( 0.000 0.000 -0.574) 0.574 0.779 ( 0.000 0.000 0.449) 0.449 0.805 ( 0.000 0.000 -0.385) 0.385 0.821 ( 0.000 0.000 -0.944) 0.944 0.858 ( 0.000 0.000 1.355) 1.355 0.876 ( 0.000 0.000 0.686) 0.686 0.898 ( 0.000 0.000 5.710) 5.710 0.898 ( 0.000 0.000 -0.382) 0.382 0.922 ( 0.000 0.000 -1.664) 1.664 0.955 ( 0.000 0.000 0.875) 0.875 0.956 ( 0.000 0.000 1.813) 1.813 0.989 ( 0.000 0.000 2.963) 2.963 0.990 ( 0.000 0.000 1.559) 1.559 1.047 ( 0.000 0.000 -0.567) 0.567 1.052 ( 0.000 0.000 1.629) 1.629 1.062 ( 0.000 0.000 -1.549) 1.549 1.072 ( 0.000 0.000 2.257) 2.257 1.074 ( 0.000 0.000 -2.126) 2.126 1.100 ( 0.000 0.000 -2.200) 2.200 1.185 ( 0.000 0.000 -1.429) 1.429 1.194 ( 0.000 0.000 0.522) 0.522 1.202 ( 0.000 0.000 -0.224) 0.224 1.237 ( 0.000 0.000 2.351) 2.351 1.262 ( 0.000 0.000 3.438) 3.438 1.285 ( 0.000 0.000 1.087) 1.087 1.321 ( 0.000 0.000 -0.246) 0.246 1.374 ( 0.000 0.000 -5.723) 5.723 1.376 ( 0.000 0.000 0.848) 0.848 1.410 ( 0.000 0.000 -4.791) 4.791 1.411 ( 0.000 0.000 -0.473) 0.473 1.437 ( 0.000 0.000 -4.637) 4.637 1.495 ( 0.000 0.000 1.981) 1.981 1.520 ( 0.000 0.000 -0.173) 0.173 1.526 ( 0.000 0.000 -0.143) 0.143 1.544 ( 0.000 0.000 -2.039) 2.039 1.545 ( 0.000 0.000 -1.241) 1.241 1.559 ( 0.000 0.000 -0.168) 0.168 1.592 ( 0.000 0.000 -0.727) 0.727 1.593 ( 0.000 0.000 -0.527) 0.527 1.594 ( 0.000 0.000 -0.502) 0.502 1.646 ( 0.000 0.000 0.379) 0.379 1.647 ( 0.000 0.000 1.522) 1.522 1.670 ( 0.000 0.000 1.455) 1.455 1.672 ( 0.000 0.000 -0.882) 0.882 1.702 ( 0.000 0.000 0.188) 0.188 1.720 ( 0.000 0.000 -0.845) 0.845 1.763 ( 0.000 0.000 1.757) 1.757 1.810 ( 0.000 0.000 -0.613) 0.613 1.812 ( 0.000 0.000 -2.029) 2.029 1.819 ( 0.000 0.000 -1.363) 1.363 1.841 ( 0.000 0.000 0.627) 0.627 1.857 ( 0.000 0.000 -0.146) 0.146 1.860 ( 0.000 0.000 -2.141) 2.141 1.864 ( 0.000 0.000 -2.073) 2.073 1.942 ( 0.000 0.000 1.655) 1.655 1.949 ( 0.000 0.000 1.184) 1.184 1.999 ( 0.000 0.000 2.490) 2.490 2.005 ( 0.000 0.000 1.909) 1.909 2.017 ( 0.000 0.000 -0.173) 0.173 2.049 ( 0.000 0.000 -2.003) 2.003 2.052 ( 0.000 0.000 -0.302) 0.302 2.072 ( 0.000 0.000 1.671) 1.671 2.082 ( 0.000 0.000 -1.787) 1.787 2.087 ( 0.000 0.000 1.641) 1.641 2.108 ( 0.000 0.000 0.017) 0.017 2.157 ( 0.000 0.000 -0.351) 0.351 2.168 ( 0.000 0.000 0.836) 0.836 2.172 ( 0.000 0.000 -0.249) 0.249 2.174 ( 0.000 0.000 -1.318) 1.318 2.197 ( 0.000 0.000 -0.573) 0.573 2.228 ( 0.000 0.000 -1.052) 1.052 2.234 ( 0.000 0.000 -0.721) 0.721 2.315 ( 0.000 0.000 2.243) 2.243 2.319 ( 0.000 0.000 2.591) 2.591 2.345 ( 0.000 0.000 2.005) 2.005 2.351 ( 0.000 0.000 0.053) 0.053 2.408 ( 0.000 0.000 -0.138) 0.138 2.431 ( 0.000 0.000 -2.567) 2.567 2.456 ( 0.000 0.000 0.864) 0.864 2.546 ( 0.000 0.000 -2.905) 2.905 2.598 ( 0.000 0.000 0.054) 0.054 2.617 ( 0.000 0.000 -0.579) 0.579 2.654 ( 0.000 0.000 1.411) 1.411 2.677 ( 0.000 0.000 0.153) 0.153 2.679 ( 0.000 0.000 -0.009) 0.009 2.697 ( 0.000 0.000 -1.047) 1.047 2.740 ( 0.000 0.000 0.378) 0.378 2.782 ( 0.000 0.000 -1.529) 1.529 3.312 ( 0.000 0.000 0.166) 0.166 3.322 ( 0.000 0.000 -0.382) 0.382 3.334 ( 0.000 0.000 0.879) 0.879 3.366 ( 0.000 0.000 -0.370) 0.370 5.157 ( 0.000 0.000 -0.061) 0.061 5.164 ( 0.000 0.000 -0.561) 0.561 5.189 ( 0.000 0.000 -0.043) 0.043 5.190 ( 0.000 0.000 -0.068) 0.068 5.208 ( 0.000 0.000 0.269) 0.269 5.220 ( 0.000 0.000 -0.264) 0.264 5.235 ( 0.000 0.000 1.382) 1.382 5.273 ( 0.000 0.000 -0.403) 0.403 5.810 ( 0.000 0.000 0.030) 0.030 5.812 ( 0.000 0.000 -0.032) 0.032 5.882 ( 0.000 0.000 0.023) 0.023 5.884 ( 0.000 0.000 -0.061) 0.061 6.294 ( 0.000 0.000 0.264) 0.264 6.298 ( 0.000 0.000 -0.354) 0.354 6.350 ( 0.000 0.000 2.110) 2.110 6.421 ( 0.000 0.000 -1.367) 1.367 7.254 ( 0.000 0.000 0.199) 0.199 7.271 ( 0.000 0.000 -0.534) 0.534 7.293 ( 0.000 0.000 1.198) 1.198 7.349 ( 0.000 0.000 -1.147) 1.147 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 6.284 0.000 5.130) 8.112 0.362 ( 7.263 0.000 9.611) 12.047 0.455 ( 3.269 0.000 -5.806) 6.663 0.569 ( 14.291 0.000 9.920) 17.397 0.599 ( -2.907 0.000 1.968) 3.510 0.640 ( 3.021 0.000 -5.162) 5.981 0.672 ( 0.144 0.000 -0.620) 0.637 0.722 ( 0.753 0.000 3.367) 3.450 0.732 ( 1.910 0.000 4.165) 4.582 0.817 ( -0.311 0.000 -0.843) 0.898 0.823 ( 1.609 0.000 -0.784) 1.790 0.835 ( 2.846 0.000 -1.093) 3.049 0.864 ( -1.148 0.000 0.828) 1.415 0.881 ( 0.955 0.000 0.595) 1.125 0.897 ( 1.618 0.000 1.693) 2.342 0.904 ( -0.073 0.000 0.226) 0.237 0.913 ( 1.022 0.000 2.669) 2.858 0.940 ( -0.149 0.000 2.398) 2.403 0.989 ( 0.924 0.000 0.820) 1.235 1.018 ( 1.661 0.000 0.749) 1.822 1.032 ( -0.020 0.000 1.398) 1.398 1.037 ( -1.017 0.000 1.831) 2.094 1.055 ( -0.481 0.000 -0.678) 0.831 1.061 ( 4.398 0.000 -0.110) 4.399 1.074 ( 1.901 0.000 0.372) 1.938 1.086 ( 1.168 0.000 0.010) 1.168 1.140 ( 3.345 0.000 -1.907) 3.850 1.166 ( -1.326 0.000 -1.503) 2.004 1.185 ( -1.486 0.000 0.243) 1.505 1.203 ( -1.059 0.000 -0.823) 1.341 1.205 ( -1.230 0.000 2.484) 2.772 1.282 ( 0.697 0.000 -0.837) 1.090 1.283 ( 1.774 0.000 1.612) 2.397 1.317 ( 0.800 0.000 0.201) 0.825 1.374 ( 1.443 0.000 -2.842) 3.187 1.396 ( -0.568 0.000 -4.759) 4.793 1.415 ( -0.711 0.000 -2.946) 3.030 1.428 ( 3.046 0.000 0.153) 3.050 1.440 ( 1.545 0.000 -0.209) 1.559 1.496 ( -1.959 0.000 -0.634) 2.059 1.506 ( -0.951 0.000 -0.021) 0.951 1.506 ( 0.025 0.000 -0.495) 0.496 1.542 ( -1.571 0.000 -1.277) 2.025 1.553 ( -0.236 0.000 -1.871) 1.886 1.554 ( 1.515 0.000 2.317) 2.768 1.569 ( -1.041 0.000 0.078) 1.044 1.592 ( -0.195 0.000 -0.821) 0.843 1.634 ( -0.161 0.000 1.005) 1.018 1.639 ( -1.633 0.000 1.032) 1.932 1.656 ( -0.540 0.000 0.910) 1.058 1.661 ( 2.660 0.000 -0.796) 2.776 1.678 ( 0.431 0.000 -0.657) 0.786 1.697 ( 0.218 0.000 -0.359) 0.420 1.712 ( -0.260 0.000 -0.953) 0.988 1.767 ( 0.233 0.000 1.155) 1.178 1.786 ( -0.981 0.000 0.155) 0.993 1.810 ( -1.940 0.000 0.715) 2.068 1.820 ( 0.123 0.000 -1.875) 1.879 1.825 ( -0.538 0.000 -0.992) 1.128 1.844 ( -1.519 0.000 -0.563) 1.620 1.845 ( -2.698 0.000 0.015) 2.698 1.871 ( -0.494 0.000 -1.355) 1.442 1.903 ( -5.474 0.000 -0.294) 5.482 1.914 ( -2.039 0.000 -0.968) 2.257 1.938 ( -4.151 0.000 -0.122) 4.152 1.969 ( -1.896 0.000 -0.788) 2.053 2.018 ( -1.591 0.000 0.690) 1.734 2.030 ( 0.543 0.000 2.753) 2.806 2.034 ( 2.272 0.000 1.397) 2.667 2.048 ( -1.802 0.000 -0.188) 1.812 2.098 ( 0.963 0.000 -0.914) 1.328 2.111 ( 1.924 0.000 0.229) 1.938 2.116 ( -2.485 0.000 1.094) 2.715 2.134 ( -2.497 0.000 1.181) 2.762 2.145 ( -0.597 0.000 -0.404) 0.721 2.176 ( 0.658 0.000 0.087) 0.664 2.193 ( 0.623 0.000 1.890) 1.990 2.212 ( 2.868 0.000 -0.835) 2.987 2.219 ( -1.360 0.000 0.061) 1.362 2.227 ( -0.172 0.000 -0.305) 0.350 2.282 ( 0.149 0.000 3.070) 3.073 2.307 ( -1.141 0.000 2.410) 2.667 2.371 ( 0.696 0.000 2.659) 2.748 2.396 ( 2.948 0.000 -1.236) 3.196 2.413 ( -1.707 0.000 -2.414) 2.956 2.441 ( 3.327 0.000 0.620) 3.384 2.506 ( 3.456 0.000 -0.854) 3.559 2.593 ( 1.383 0.000 -7.207) 7.338 2.597 ( -0.070 0.000 0.224) 0.234 2.615 ( -0.249 0.000 -0.355) 0.433 2.643 ( -1.730 0.000 -0.587) 1.826 2.651 ( -0.171 0.000 1.062) 1.075 2.675 ( -0.454 0.000 -0.085) 0.462 2.676 ( -1.430 0.000 -1.534) 2.097 2.772 ( -1.036 0.000 -0.179) 1.051 2.779 ( 1.131 0.000 -0.822) 1.398 3.310 ( -0.146 0.000 0.207) 0.254 3.315 ( -0.402 0.000 0.521) 0.658 3.329 ( -0.274 0.000 0.097) 0.291 3.358 ( -0.719 0.000 -0.422) 0.833 5.155 ( -0.106 0.000 0.142) 0.178 5.163 ( -0.293 0.000 -0.299) 0.419 5.184 ( 0.051 0.000 0.264) 0.269 5.197 ( 0.018 0.000 -0.368) 0.369 5.213 ( 0.367 0.000 0.426) 0.562 5.222 ( 0.230 0.000 -0.193) 0.301 5.249 ( 0.960 0.000 0.315) 1.010 5.271 ( -0.059 0.000 -0.123) 0.137 5.811 ( 0.064 0.000 0.022) 0.067 5.812 ( 0.031 0.000 -0.024) 0.039 5.882 ( -0.027 0.000 0.013) 0.030 5.883 ( -0.073 0.000 -0.046) 0.086 6.294 ( 0.376 0.000 0.416) 0.560 6.314 ( 0.629 0.000 -0.389) 0.740 6.344 ( -0.210 0.000 1.898) 1.910 6.400 ( -1.287 0.000 -0.115) 1.292 7.255 ( 0.081 0.000 0.235) 0.248 7.270 ( -0.242 0.000 0.428) 0.492 7.279 ( -0.183 0.000 0.421) 0.459 7.337 ( -1.099 0.000 -1.164) 1.601 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 6.973 0.000 3.476) 7.792 0.494 ( 5.637 0.000 7.397) 9.300 0.502 ( -5.434 0.000 2.005) 5.792 0.545 ( 4.150 0.000 -4.180) 5.890 0.599 ( -4.225 0.000 3.249) 5.330 0.635 ( -3.569 0.000 -3.238) 4.819 0.758 ( 2.402 0.000 1.561) 2.864 0.791 ( 1.150 0.000 1.158) 1.632 0.822 ( 0.890 0.000 0.569) 1.057 0.830 ( 3.317 0.000 3.065) 4.516 0.843 ( -0.877 0.000 1.294) 1.563 0.846 ( 1.575 0.000 2.668) 3.098 0.870 ( 2.528 0.000 -0.276) 2.543 0.896 ( 2.860 0.000 1.024) 3.037 0.910 ( -0.723 0.000 -0.620) 0.952 0.940 ( -0.075 0.000 1.797) 1.799 0.947 ( 1.377 0.000 3.469) 3.732 0.954 ( 2.961 0.000 -0.741) 3.052 0.982 ( -1.436 0.000 2.161) 2.594 1.012 ( -2.462 0.000 -1.732) 3.010 1.030 ( 0.356 0.000 0.255) 0.438 1.042 ( -0.675 0.000 -0.174) 0.697 1.054 ( 1.150 0.000 -0.787) 1.394 1.085 ( -0.483 0.000 0.044) 0.485 1.112 ( 1.126 0.000 -0.425) 1.204 1.141 ( -1.684 0.000 0.248) 1.702 1.150 ( -0.115 0.000 -1.563) 1.567 1.171 ( -1.538 0.000 -1.467) 2.125 1.186 ( 6.646 0.000 -0.478) 6.664 1.228 ( 4.282 0.000 -1.249) 4.460 1.258 ( 2.437 0.000 1.714) 2.980 1.327 ( 3.516 0.000 -0.025) 3.516 1.347 ( 3.632 0.000 0.798) 3.719 1.361 ( -1.969 0.000 0.505) 2.033 1.364 ( 3.151 0.000 0.457) 3.184 1.406 ( 1.652 0.000 -3.340) 3.726 1.424 ( -2.687 0.000 -0.306) 2.705 1.431 ( 0.795 0.000 -2.782) 2.894 1.438 ( -2.809 0.000 -0.632) 2.879 1.477 ( -2.387 0.000 -1.561) 2.851 1.484 ( 2.176 0.000 1.159) 2.465 1.518 ( 1.790 0.000 0.703) 1.923 1.533 ( -0.191 0.000 0.017) 0.192 1.550 ( 2.816 0.000 -1.301) 3.102 1.565 ( -2.368 0.000 2.852) 3.707 1.580 ( 0.771 0.000 -0.263) 0.815 1.588 ( -0.021 0.000 -0.643) 0.643 1.602 ( -1.650 0.000 1.293) 2.096 1.604 ( -0.887 0.000 0.755) 1.165 1.625 ( -1.988 0.000 -0.142) 1.993 1.686 ( -5.159 0.000 -0.675) 5.203 1.692 ( -2.810 0.000 -1.135) 3.031 1.710 ( 2.231 0.000 -0.173) 2.238 1.720 ( -0.002 0.000 -0.707) 0.707 1.721 ( 1.935 0.000 -0.139) 1.940 1.742 ( -3.851 0.000 -0.334) 3.866 1.758 ( -2.015 0.000 0.068) 2.016 1.769 ( -2.193 0.000 0.152) 2.198 1.805 ( 1.738 0.000 0.106) 1.741 1.807 ( -0.418 0.000 -0.508) 0.658 1.815 ( -0.878 0.000 -0.560) 1.042 1.832 ( -2.106 0.000 -0.420) 2.147 1.858 ( -2.166 0.000 -0.690) 2.274 1.877 ( 0.981 0.000 -1.801) 2.051 1.897 ( -2.423 0.000 -0.502) 2.475 1.908 ( -1.364 0.000 -1.448) 1.989 2.017 ( -0.035 0.000 -0.623) 0.624 2.021 ( 1.088 0.000 0.795) 1.348 2.048 ( -1.281 0.000 0.854) 1.539 2.066 ( -2.318 0.000 0.880) 2.480 2.083 ( 2.141 0.000 0.685) 2.248 2.097 ( 2.160 0.000 2.203) 3.085 2.115 ( -0.107 0.000 -0.493) 0.504 2.126 ( -0.121 0.000 -0.460) 0.476 2.136 ( -0.253 0.000 -0.627) 0.676 2.170 ( -3.440 0.000 -0.874) 3.550 2.204 ( 0.277 0.000 2.152) 2.169 2.213 ( -0.355 0.000 2.975) 2.996 2.214 ( 2.678 0.000 1.598) 3.119 2.266 ( -1.332 0.000 1.008) 1.671 2.289 ( 2.799 0.000 -0.347) 2.821 2.327 ( 2.592 0.000 0.816) 2.717 2.361 ( -3.142 0.000 -1.877) 3.660 2.366 ( -1.029 0.000 1.660) 1.953 2.465 ( 3.217 0.000 -1.682) 3.630 2.500 ( 0.881 0.000 -0.271) 0.922 2.561 ( 1.826 0.000 -1.307) 2.245 2.595 ( -1.055 0.000 -4.578) 4.698 2.599 ( 0.251 0.000 0.370) 0.448 2.607 ( -0.465 0.000 0.159) 0.492 2.625 ( 0.322 0.000 -1.176) 1.219 2.648 ( -1.301 0.000 -1.848) 2.260 2.652 ( 0.302 0.000 0.280) 0.412 2.662 ( -0.633 0.000 -0.102) 0.642 2.753 ( 0.035 0.000 1.201) 1.202 2.774 ( -1.205 0.000 -0.208) 1.223 3.308 ( -0.061 0.000 0.332) 0.337 3.309 ( -0.166 0.000 0.549) 0.573 3.328 ( 0.253 0.000 -0.309) 0.399 3.341 ( -0.836 0.000 -0.415) 0.934 5.153 ( -0.029 0.000 0.396) 0.397 5.156 ( -0.283 0.000 0.282) 0.400 5.188 ( 0.286 0.000 0.016) 0.287 5.194 ( -0.273 0.000 -0.209) 0.344 5.221 ( 0.340 0.000 0.230) 0.411 5.225 ( 0.009 0.000 0.030) 0.031 5.266 ( 0.537 0.000 -0.221) 0.580 5.271 ( -0.044 0.000 -0.242) 0.246 5.812 ( 0.046 0.000 0.006) 0.047 5.813 ( 0.012 0.000 -0.008) 0.015 5.881 ( -0.011 0.000 -0.003) 0.011 5.881 ( -0.051 0.000 -0.020) 0.055 6.305 ( 0.553 0.000 0.661) 0.862 6.315 ( -0.356 0.000 0.690) 0.776 6.352 ( 0.880 0.000 0.468) 0.996 6.374 ( -1.188 0.000 0.085) 1.191 7.258 ( 0.178 0.000 0.385) 0.424 7.263 ( -0.301 0.000 0.721) 0.781 7.288 ( 0.785 0.000 -0.727) 1.070 7.310 ( -1.257 0.000 -1.019) 1.619 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 0.000 5.916 7.947) 9.907 0.338 ( 0.000 8.656 7.957) 11.758 0.511 ( 0.000 10.621 6.818) 12.621 0.524 ( 0.000 8.677 -3.983) 9.547 0.579 ( 0.000 1.740 -4.296) 4.635 0.657 ( 0.000 -2.355 5.833) 6.291 0.660 ( 0.000 2.878 2.668) 3.925 0.690 ( 0.000 1.015 -0.683) 1.223 0.737 ( 0.000 -1.429 0.467) 1.504 0.775 ( 0.000 0.269 0.979) 1.015 0.847 ( 0.000 0.347 -0.107) 0.363 0.847 ( 0.000 1.245 -0.970) 1.578 0.857 ( 0.000 2.185 1.383) 2.586 0.888 ( 0.000 2.998 0.062) 2.998 0.892 ( 0.000 0.901 3.437) 3.553 0.917 ( 0.000 2.682 0.469) 2.723 0.927 ( 0.000 -3.150 -0.020) 3.150 0.948 ( 0.000 -3.827 -0.932) 3.939 0.972 ( 0.000 1.779 -0.693) 1.909 0.982 ( 0.000 1.559 3.497) 3.829 0.984 ( 0.000 2.010 2.529) 3.230 1.038 ( 0.000 -0.320 -1.111) 1.156 1.055 ( 0.000 -0.478 0.438) 0.648 1.056 ( 0.000 0.924 0.913) 1.299 1.067 ( 0.000 1.334 3.186) 3.454 1.129 ( 0.000 1.494 -1.863) 2.388 1.146 ( 0.000 4.928 -0.631) 4.968 1.201 ( 0.000 0.751 0.768) 1.074 1.220 ( 0.000 1.356 0.748) 1.549 1.229 ( 0.000 1.986 1.448) 2.458 1.253 ( 0.000 2.849 0.739) 2.943 1.278 ( 0.000 2.615 -1.098) 2.836 1.310 ( 0.000 2.542 0.308) 2.560 1.326 ( 0.000 0.493 -0.589) 0.768 1.342 ( 0.000 -0.805 -2.426) 2.556 1.393 ( 0.000 -0.106 -0.609) 0.618 1.405 ( 0.000 0.673 -0.526) 0.854 1.411 ( 0.000 -0.643 -4.501) 4.547 1.424 ( 0.000 -1.182 -3.301) 3.506 1.473 ( 0.000 -1.817 0.774) 1.975 1.489 ( 0.000 -3.633 -0.568) 3.677 1.490 ( 0.000 -1.893 1.563) 2.455 1.518 ( 0.000 -1.159 -1.295) 1.738 1.534 ( 0.000 -1.031 -0.658) 1.223 1.567 ( 0.000 1.287 -0.142) 1.295 1.595 ( 0.000 0.379 0.432) 0.575 1.610 ( 0.000 1.365 -0.755) 1.560 1.619 ( 0.000 1.203 -0.650) 1.368 1.632 ( 0.000 -0.556 0.509) 0.754 1.663 ( 0.000 -0.394 0.480) 0.621 1.665 ( 0.000 -2.475 1.102) 2.710 1.683 ( 0.000 1.074 1.680) 1.994 1.701 ( 0.000 0.493 -1.278) 1.370 1.735 ( 0.000 2.007 -0.825) 2.170 1.776 ( 0.000 0.162 0.071) 0.177 1.794 ( 0.000 -1.272 -1.373) 1.872 1.812 ( 0.000 -0.302 -0.470) 0.559 1.821 ( 0.000 0.248 -1.271) 1.295 1.848 ( 0.000 -0.710 -1.434) 1.600 1.854 ( 0.000 -0.435 -1.852) 1.903 1.866 ( 0.000 0.404 -0.334) 0.524 1.871 ( 0.000 1.932 -0.360) 1.965 1.948 ( 0.000 -2.044 1.196) 2.368 1.956 ( 0.000 -0.771 1.694) 1.861 1.957 ( 0.000 0.212 0.888) 0.913 1.961 ( 0.000 -2.936 2.234) 3.689 2.003 ( 0.000 -3.036 0.044) 3.037 2.022 ( 0.000 -2.679 0.327) 2.699 2.045 ( 0.000 0.926 0.206) 0.949 2.056 ( 0.000 -1.947 -0.729) 2.079 2.068 ( 0.000 0.417 1.618) 1.671 2.083 ( 0.000 -0.896 0.954) 1.309 2.099 ( 0.000 -0.943 -0.011) 0.943 2.124 ( 0.000 -1.141 -0.540) 1.262 2.143 ( 0.000 -1.745 0.046) 1.746 2.161 ( 0.000 -0.473 0.025) 0.474 2.197 ( 0.000 1.513 0.117) 1.518 2.228 ( 0.000 -0.477 -1.114) 1.212 2.232 ( 0.000 0.167 -0.534) 0.560 2.238 ( 0.000 1.470 0.789) 1.669 2.270 ( 0.000 -2.290 1.151) 2.563 2.318 ( 0.000 0.230 2.061) 2.074 2.345 ( 0.000 -0.093 2.061) 2.063 2.368 ( 0.000 -3.132 -1.062) 3.307 2.377 ( 0.000 0.724 -0.596) 0.938 2.437 ( 0.000 -1.298 0.585) 1.423 2.448 ( 0.000 1.059 -1.462) 1.805 2.558 ( 0.000 -0.333 -4.383) 4.395 2.601 ( 0.000 0.274 0.216) 0.349 2.634 ( 0.000 -0.260 -0.841) 0.880 2.650 ( 0.000 -0.237 1.284) 1.306 2.670 ( 0.000 -0.542 0.315) 0.627 2.678 ( 0.000 0.230 -1.134) 1.157 2.694 ( 0.000 -0.292 -1.295) 1.328 2.790 ( 0.000 0.659 -1.182) 1.353 2.792 ( 0.000 2.628 -3.192) 4.135 3.315 ( 0.000 0.199 0.281) 0.345 3.321 ( 0.000 -0.438 0.631) 0.769 3.324 ( 0.000 0.115 -0.396) 0.413 3.356 ( 0.000 -0.961 -0.507) 1.086 5.161 ( 0.000 0.386 -0.117) 0.403 5.168 ( 0.000 0.351 -0.641) 0.731 5.191 ( 0.000 0.353 0.109) 0.369 5.195 ( 0.000 0.590 -0.117) 0.602 5.209 ( 0.000 0.051 0.328) 0.332 5.221 ( 0.000 0.031 -0.219) 0.221 5.234 ( 0.000 -0.112 1.323) 1.328 5.255 ( 0.000 -1.016 0.740) 1.257 5.827 ( 0.000 1.407 0.307) 1.440 5.878 ( 0.000 0.673 -1.066) 1.261 5.889 ( 0.000 3.108 -3.365) 4.581 5.890 ( 0.000 0.692 -0.285) 0.748 6.293 ( 0.000 -0.080 0.278) 0.289 6.297 ( 0.000 -0.094 -0.316) 0.330 6.349 ( 0.000 -0.100 2.024) 2.027 6.384 ( 0.000 -2.382 1.730) 2.944 7.257 ( 0.000 0.235 0.210) 0.315 7.269 ( 0.000 -0.132 -0.445) 0.464 7.281 ( 0.000 -0.365 1.254) 1.306 7.337 ( 0.000 -1.203 -1.132) 1.652 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 4.112 7.021 6.241) 10.255 0.414 ( 6.792 7.886 3.647) 11.028 0.515 ( 2.461 5.373 0.694) 5.950 0.604 ( 4.947 1.643 -0.753) 5.267 0.631 ( -1.224 1.298 1.438) 2.291 0.648 ( 5.116 2.663 -0.696) 5.809 0.690 ( 1.396 0.227 2.828) 3.162 0.725 ( -1.973 0.666 1.806) 2.756 0.725 ( 2.429 1.746 2.312) 3.781 0.811 ( 3.878 0.290 -0.494) 3.920 0.854 ( 0.013 1.484 1.818) 2.347 0.858 ( 0.722 0.579 0.528) 1.065 0.874 ( 1.503 1.252 -0.885) 2.147 0.885 ( 0.780 1.417 -0.063) 1.619 0.895 ( 0.424 -0.051 0.626) 0.758 0.918 ( 0.797 2.648 1.978) 3.400 0.946 ( 0.780 -1.714 1.834) 2.629 0.970 ( 1.356 2.675 0.903) 3.132 0.981 ( 2.631 -1.317 -0.496) 2.984 0.993 ( 0.550 0.531 1.256) 1.471 1.036 ( 2.056 1.519 1.457) 2.942 1.051 ( -0.976 0.964 2.286) 2.666 1.058 ( 2.709 0.208 -0.122) 2.719 1.065 ( 1.058 1.446 1.623) 2.417 1.074 ( 1.179 1.544 -1.061) 2.213 1.120 ( -1.367 2.990 -0.767) 3.376 1.133 ( 1.030 -0.001 -1.128) 1.528 1.187 ( -0.521 1.642 -0.939) 1.962 1.209 ( -0.441 1.197 2.344) 2.669 1.248 ( -0.929 3.957 -1.064) 4.201 1.259 ( -0.933 4.612 -1.136) 4.841 1.274 ( 0.967 0.439 -0.006) 1.062 1.287 ( 1.215 0.267 1.311) 1.808 1.322 ( 0.953 0.401 0.275) 1.070 1.364 ( 1.357 -0.638 -3.120) 3.462 1.400 ( -0.103 0.349 -4.093) 4.109 1.405 ( -0.096 -0.584 -1.391) 1.512 1.435 ( 1.792 0.312 0.031) 1.819 1.448 ( 2.013 0.951 -1.263) 2.560 1.462 ( -1.068 -3.341 -0.494) 3.543 1.490 ( 0.816 -1.941 1.204) 2.426 1.494 ( -0.178 -0.749 0.067) 0.773 1.527 ( -0.326 -1.508 -0.895) 1.784 1.552 ( -0.238 -0.700 0.043) 0.741 1.556 ( 1.452 0.837 -0.557) 1.766 1.578 ( -1.260 1.089 -0.496) 1.738 1.594 ( -0.363 0.415 0.578) 0.799 1.628 ( -1.381 -0.433 1.021) 1.771 1.635 ( -1.160 -0.399 0.517) 1.331 1.646 ( 0.301 -0.803 -0.391) 0.942 1.678 ( -0.018 -0.141 0.424) 0.447 1.685 ( 1.696 0.802 -0.602) 1.970 1.712 ( -0.734 0.745 0.147) 1.056 1.716 ( 0.219 2.132 -0.639) 2.236 1.773 ( -0.225 0.343 0.286) 0.500 1.788 ( -1.216 0.022 0.231) 1.238 1.797 ( 0.014 -1.576 -1.057) 1.898 1.822 ( -0.072 0.098 -1.419) 1.424 1.825 ( -2.482 -0.478 -0.064) 2.529 1.843 ( -1.558 0.704 0.228) 1.725 1.849 ( -1.617 0.177 -0.930) 1.873 1.875 ( -0.372 0.303 -1.727) 1.793 1.902 ( -4.691 -0.476 0.322) 4.726 1.921 ( -2.411 0.486 -0.990) 2.652 1.932 ( -2.465 -0.093 1.318) 2.797 1.964 ( -1.117 -0.715 -0.248) 1.349 1.996 ( 0.578 -2.497 0.820) 2.691 2.004 ( 0.349 -0.934 2.138) 2.359 2.023 ( -1.181 -2.311 0.052) 2.596 2.051 ( -0.583 0.432 0.233) 0.763 2.061 ( 0.399 -2.400 -0.899) 2.593 2.082 ( 0.647 -2.037 -0.049) 2.138 2.117 ( -1.042 -0.808 -0.029) 1.319 2.122 ( -2.125 -1.098 0.139) 2.396 2.142 ( 0.397 -1.802 0.922) 2.063 2.164 ( -0.570 -0.640 1.481) 1.711 2.190 ( 0.351 -0.073 -0.020) 0.359 2.212 ( 1.095 -0.088 0.803) 1.361 2.222 ( -0.609 0.157 0.380) 0.735 2.228 ( 0.074 -0.117 -0.857) 0.868 2.275 ( -0.146 -1.206 1.928) 2.279 2.308 ( -0.845 0.068 1.955) 2.131 2.361 ( -0.322 -0.753 1.060) 1.339 2.394 ( 0.990 -0.427 -1.774) 2.076 2.420 ( 0.567 1.052 -1.204) 1.697 2.434 ( 3.376 -0.579 0.452) 3.455 2.492 ( 3.267 -1.194 -0.630) 3.535 2.543 ( -0.228 -2.104 -2.669) 3.407 2.604 ( 0.028 -0.150 -0.492) 0.515 2.627 ( -0.729 -0.364 -0.826) 1.160 2.636 ( -1.125 -0.079 -0.101) 1.133 2.658 ( -0.077 0.171 0.001) 0.188 2.673 ( -0.692 0.353 -1.223) 1.449 2.683 ( -0.603 0.147 -1.304) 1.444 2.776 ( -1.350 0.313 -0.054) 1.387 2.797 ( -0.335 0.871 -1.712) 1.950 3.313 ( -0.151 0.184 0.334) 0.410 3.315 ( -0.285 0.168 0.321) 0.461 3.325 ( -0.039 -0.226 -0.220) 0.318 3.350 ( -0.539 -0.800 -0.483) 1.079 5.160 ( -0.030 0.530 0.095) 0.540 5.168 ( -0.163 0.453 -0.329) 0.583 5.189 ( -0.021 0.480 0.295) 0.564 5.201 ( 0.029 0.329 -0.370) 0.496 5.213 ( 0.407 -0.006 0.436) 0.597 5.223 ( 0.255 0.056 -0.219) 0.341 5.241 ( 0.606 -0.644 0.581) 1.058 5.257 ( 0.099 -1.043 0.340) 1.101 5.827 ( 0.001 1.372 0.210) 1.388 5.856 ( -1.576 3.042 -1.572) 3.770 5.881 ( -0.055 -0.098 0.095) 0.147 5.889 ( -0.244 0.621 -0.356) 0.757 6.296 ( 0.484 0.189 0.352) 0.627 6.313 ( 0.775 -0.136 -0.374) 0.872 6.343 ( -0.279 -0.063 1.844) 1.866 6.381 ( -0.467 -1.636 0.819) 1.888 7.258 ( 0.074 0.233 0.220) 0.329 7.271 ( -0.043 0.067 0.049) 0.093 7.276 ( -0.070 -0.173 0.401) 0.442 7.326 ( -0.933 -1.021 -1.098) 1.766 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 3.933 7.468 2.568) 8.823 0.512 ( 2.405 3.205 5.253) 6.607 0.570 ( -1.707 5.175 3.042) 6.241 0.588 ( 2.854 3.884 -1.982) 5.211 0.626 ( -2.628 2.293 2.115) 4.079 0.661 ( -2.707 1.736 -2.281) 3.942 0.743 ( 3.199 -1.279 1.066) 3.607 0.754 ( 2.513 -1.012 0.529) 2.760 0.795 ( 1.662 -1.127 2.010) 2.841 0.826 ( -1.882 0.046 0.451) 1.935 0.854 ( 1.233 -0.791 0.346) 1.505 0.887 ( 0.526 0.334 0.911) 1.104 0.895 ( 0.907 2.006 2.251) 3.148 0.907 ( 1.262 0.001 0.765) 1.476 0.924 ( 1.063 0.456 -0.642) 1.323 0.948 ( -0.871 -0.289 2.134) 2.323 0.961 ( 2.688 1.999 0.023) 3.350 0.982 ( 0.187 1.093 0.380) 1.173 1.010 ( 0.462 -1.023 1.547) 1.911 1.017 ( 0.189 3.694 1.736) 4.086 1.033 ( -0.854 1.183 -0.055) 1.460 1.042 ( -1.602 3.487 -0.504) 3.870 1.079 ( 0.390 3.270 0.264) 3.304 1.091 ( -0.413 1.091 -0.315) 1.208 1.127 ( 2.669 1.786 -0.674) 3.281 1.139 ( 3.446 0.186 -1.118) 3.628 1.164 ( 0.201 1.576 0.112) 1.593 1.187 ( -0.414 1.700 -0.844) 1.942 1.218 ( 1.883 1.844 -0.711) 2.730 1.251 ( 2.169 2.306 -0.792) 3.264 1.264 ( 1.147 0.705 0.491) 1.433 1.314 ( 2.419 -0.010 -0.682) 2.513 1.346 ( 2.612 -0.957 0.916) 2.929 1.359 ( 1.026 0.318 1.389) 1.755 1.387 ( 1.605 -0.534 -1.425) 2.212 1.397 ( -0.450 0.894 -0.546) 1.140 1.422 ( 1.074 -0.455 -2.999) 3.217 1.425 ( -0.350 -0.024 0.686) 0.770 1.450 ( 1.086 0.577 -0.958) 1.559 1.483 ( -0.616 0.913 -1.342) 1.736 1.499 ( -0.139 0.455 0.581) 0.751 1.513 ( 0.582 -1.119 0.518) 1.364 1.527 ( 1.375 1.135 -0.118) 1.787 1.542 ( 1.555 -0.431 -0.259) 1.634 1.564 ( -2.194 0.650 1.031) 2.510 1.575 ( 0.403 -0.136 0.493) 0.651 1.583 ( -1.593 -1.388 0.833) 2.271 1.598 ( -0.970 0.487 0.247) 1.113 1.612 ( 0.062 0.490 0.340) 0.600 1.628 ( -1.518 0.728 -0.166) 1.691 1.679 ( -0.894 -0.909 -0.900) 1.561 1.694 ( -3.028 0.006 -0.363) 3.050 1.706 ( -0.496 0.865 -0.830) 1.297 1.718 ( 0.712 -0.312 -1.067) 1.320 1.742 ( -1.637 0.869 -0.067) 1.855 1.754 ( -2.023 0.913 0.385) 2.252 1.764 ( -1.728 0.026 0.827) 1.916 1.775 ( -1.654 1.189 -0.434) 2.082 1.796 ( 0.726 -0.137 0.199) 0.766 1.816 ( -0.967 0.375 -0.195) 1.056 1.827 ( 0.328 1.084 -0.603) 1.283 1.842 ( -2.176 1.224 -0.341) 2.520 1.858 ( -2.083 -0.292 -0.335) 2.130 1.867 ( 1.167 -0.404 -2.221) 2.542 1.899 ( -2.608 0.049 -0.070) 2.610 1.909 ( -1.297 0.150 -1.466) 1.964 2.009 ( 0.679 -1.166 1.192) 1.800 2.013 ( 0.481 -1.163 0.500) 1.354 2.039 ( 0.387 -1.125 -0.630) 1.346 2.045 ( -0.440 -2.313 1.618) 2.856 2.073 ( -0.328 -1.047 0.562) 1.233 2.083 ( 1.810 -1.456 0.349) 2.349 2.103 ( -0.316 -1.725 -0.031) 1.754 2.108 ( 0.152 -2.266 0.213) 2.281 2.116 ( 0.223 -2.126 0.088) 2.139 2.164 ( -3.281 -2.012 -0.354) 3.865 2.180 ( 0.068 -0.454 -0.142) 0.480 2.199 ( -1.196 -0.991 1.171) 1.946 2.222 ( 1.338 0.263 1.850) 2.298 2.252 ( -0.363 -0.435 1.133) 1.267 2.282 ( 1.757 -0.606 0.642) 1.967 2.314 ( 1.722 -1.416 0.330) 2.254 2.344 ( -2.003 -1.351 -0.702) 2.515 2.352 ( -1.862 -1.367 -0.329) 2.333 2.474 ( 2.986 0.848 -1.357) 3.388 2.502 ( 1.348 0.175 -0.716) 1.536 2.540 ( 1.203 -1.535 -0.774) 2.099 2.553 ( 0.287 -2.022 -1.628) 2.612 2.600 ( -0.216 -0.334 -0.295) 0.496 2.607 ( -0.901 0.072 -0.072) 0.907 2.625 ( 0.540 -0.231 -1.256) 1.387 2.648 ( -1.091 -0.107 -1.576) 1.919 2.667 ( 0.525 1.083 0.176) 1.217 2.680 ( -0.182 1.282 -0.678) 1.461 2.747 ( -0.355 -0.635 1.093) 1.313 2.773 ( -1.796 -0.434 -0.482) 1.910 3.310 ( -0.080 0.204 0.378) 0.437 3.311 ( -0.113 0.279 0.270) 0.404 3.326 ( 0.236 -0.207 -0.303) 0.436 3.336 ( -0.664 -0.434 -0.398) 0.887 5.160 ( 0.011 0.677 0.385) 0.779 5.162 ( -0.243 0.691 0.267) 0.780 5.191 ( 0.235 0.280 0.087) 0.375 5.197 ( -0.295 0.241 -0.128) 0.402 5.222 ( 0.379 0.092 0.185) 0.431 5.226 ( 0.009 0.120 0.016) 0.122 5.254 ( 0.454 -1.119 -0.171) 1.220 5.258 ( -0.010 -1.101 -0.169) 1.114 5.828 ( 0.127 1.418 0.025) 1.424 5.834 ( -0.555 1.904 -0.289) 2.004 5.881 ( 0.062 -0.089 0.008) 0.108 5.884 ( -0.214 0.160 -0.127) 0.296 6.308 ( 0.594 0.362 0.623) 0.934 6.318 ( -0.250 0.319 0.635) 0.754 6.347 ( 0.705 -0.485 0.537) 1.010 6.365 ( -0.897 -0.884 0.306) 1.296 7.260 ( 0.177 0.245 0.288) 0.418 7.265 ( -0.283 0.277 0.473) 0.617 7.284 ( 0.700 -0.383 -0.627) 1.015 7.304 ( -1.092 -0.656 -0.911) 1.567 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 0.000 7.447 4.532) 8.718 0.453 ( 0.000 4.853 7.683) 9.087 0.517 ( 0.000 -3.874 1.401) 4.120 0.564 ( 0.000 -4.666 4.758) 6.663 0.673 ( 0.000 2.044 -0.254) 2.060 0.692 ( 0.000 0.066 0.303) 0.310 0.704 ( 0.000 6.172 -0.904) 6.238 0.734 ( 0.000 2.021 -2.824) 3.472 0.778 ( 0.000 0.985 0.084) 0.988 0.782 ( 0.000 5.221 0.777) 5.278 0.841 ( 0.000 -2.792 0.405) 2.821 0.844 ( 0.000 -3.147 -1.500) 3.486 0.854 ( 0.000 -1.202 0.434) 1.278 0.875 ( 0.000 -1.042 -0.450) 1.136 0.882 ( 0.000 0.401 2.881) 2.909 0.899 ( 0.000 -1.451 0.683) 1.604 0.956 ( 0.000 0.688 0.893) 1.127 0.958 ( 0.000 0.393 2.713) 2.742 1.020 ( 0.000 9.194 0.504) 9.207 1.039 ( 0.000 0.871 1.669) 1.883 1.039 ( 0.000 1.995 2.757) 3.403 1.059 ( 0.000 1.786 2.145) 2.791 1.066 ( 0.000 0.316 1.233) 1.273 1.092 ( 0.000 1.502 2.234) 2.692 1.116 ( 0.000 -1.687 0.357) 1.725 1.120 ( 0.000 7.262 -2.366) 7.638 1.194 ( 0.000 1.026 -1.578) 1.883 1.221 ( 0.000 -0.225 0.106) 0.249 1.236 ( 0.000 -0.608 -1.937) 2.030 1.249 ( 0.000 -3.164 -1.514) 3.508 1.276 ( 0.000 0.358 0.544) 0.652 1.312 ( 0.000 1.406 0.120) 1.411 1.330 ( 0.000 -1.115 0.103) 1.120 1.342 ( 0.000 -3.331 -1.780) 3.777 1.374 ( 0.000 1.878 -0.058) 1.879 1.375 ( 0.000 2.347 0.154) 2.352 1.380 ( 0.000 1.085 -1.958) 2.239 1.403 ( 0.000 -0.434 0.404) 0.593 1.432 ( 0.000 -1.284 -3.299) 3.540 1.435 ( 0.000 -2.104 -0.527) 2.169 1.471 ( 0.000 0.690 1.095) 1.294 1.473 ( 0.000 -1.046 2.762) 2.954 1.528 ( 0.000 3.249 0.309) 3.263 1.531 ( 0.000 4.590 -1.185) 4.741 1.576 ( 0.000 -0.710 -0.733) 1.021 1.598 ( 0.000 1.075 -0.739) 1.305 1.615 ( 0.000 -0.999 -1.434) 1.748 1.623 ( 0.000 0.289 -1.439) 1.467 1.635 ( 0.000 -0.177 0.073) 0.191 1.652 ( 0.000 -1.302 -0.375) 1.355 1.660 ( 0.000 0.915 0.966) 1.330 1.711 ( 0.000 -3.447 -0.926) 3.569 1.713 ( 0.000 1.373 2.706) 3.034 1.720 ( 0.000 0.015 1.931) 1.931 1.745 ( 0.000 -2.057 0.840) 2.222 1.763 ( 0.000 -2.232 -0.009) 2.232 1.811 ( 0.000 0.721 -0.553) 0.908 1.824 ( 0.000 -0.241 -2.138) 2.151 1.841 ( 0.000 0.319 -1.825) 1.852 1.843 ( 0.000 -0.252 -2.119) 2.134 1.859 ( 0.000 0.039 0.056) 0.068 1.880 ( 0.000 -3.261 0.809) 3.360 1.898 ( 0.000 -0.183 -1.037) 1.053 1.908 ( 0.000 -2.408 0.208) 2.417 1.973 ( 0.000 1.364 0.354) 1.409 1.980 ( 0.000 0.357 2.319) 2.346 1.988 ( 0.000 2.257 1.710) 2.832 1.990 ( 0.000 0.816 0.160) 0.832 2.038 ( 0.000 0.152 1.577) 1.584 2.047 ( 0.000 -0.978 2.384) 2.577 2.053 ( 0.000 -2.906 -0.774) 3.008 2.069 ( 0.000 -3.664 -0.393) 3.685 2.088 ( 0.000 1.374 -0.134) 1.381 2.096 ( 0.000 0.846 -1.891) 2.071 2.116 ( 0.000 -0.949 -0.288) 0.991 2.136 ( 0.000 -2.061 -1.461) 2.526 2.218 ( 0.000 0.804 -0.802) 1.136 2.221 ( 0.000 -0.106 -0.806) 0.813 2.228 ( 0.000 -0.334 0.572) 0.663 2.238 ( 0.000 -1.125 0.415) 1.199 2.266 ( 0.000 1.588 0.858) 1.805 2.303 ( 0.000 -2.363 -1.008) 2.569 2.333 ( 0.000 0.166 2.918) 2.923 2.341 ( 0.000 -0.381 2.512) 2.540 2.388 ( 0.000 0.737 -0.456) 0.866 2.408 ( 0.000 -1.407 0.011) 1.407 2.489 ( 0.000 2.991 -2.254) 3.745 2.539 ( 0.000 -1.893 -4.049) 4.470 2.605 ( 0.000 0.072 0.259) 0.268 2.613 ( 0.000 -1.117 0.507) 1.227 2.650 ( 0.000 0.301 1.263) 1.299 2.659 ( 0.000 -0.568 1.078) 1.219 2.684 ( 0.000 0.231 -1.968) 1.981 2.688 ( 0.000 -0.290 -1.757) 1.780 2.801 ( 0.000 0.526 -1.055) 1.179 2.809 ( 0.000 -0.177 -1.916) 1.924 3.319 ( 0.000 0.356 -0.087) 0.366 3.324 ( 0.000 -0.124 -0.404) 0.423 3.325 ( 0.000 0.476 -0.222) 0.525 3.337 ( 0.000 -0.884 -0.479) 1.006 5.169 ( 0.000 0.403 -0.379) 0.553 5.173 ( 0.000 0.045 -0.640) 0.642 5.200 ( 0.000 0.467 0.129) 0.484 5.205 ( 0.000 0.051 -0.216) 0.222 5.211 ( 0.000 0.446 0.398) 0.597 5.219 ( 0.000 -0.254 -0.103) 0.274 5.234 ( 0.000 0.194 1.120) 1.136 5.241 ( 0.000 -0.567 0.888) 1.054 5.854 ( 0.000 1.323 0.548) 1.432 5.872 ( 0.000 -0.649 0.297) 0.714 5.907 ( 0.000 0.996 -1.048) 1.446 5.919 ( 0.000 0.034 -2.714) 2.714 6.293 ( 0.000 0.051 0.095) 0.108 6.295 ( 0.000 -0.137 -0.171) 0.219 6.348 ( 0.000 0.109 1.915) 1.918 6.356 ( 0.000 -0.825 2.049) 2.208 7.261 ( 0.000 0.242 0.122) 0.271 7.266 ( 0.000 -0.225 -0.197) 0.299 7.287 ( 0.000 0.953 -0.024) 0.954 7.311 ( 0.000 -1.485 -0.817) 1.695 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 4.494 5.484 5.240) 8.816 0.531 ( 7.197 3.669 2.969) 8.607 0.572 ( 3.479 -2.514 1.347) 4.498 0.594 ( 2.625 -3.047 2.087) 4.531 0.671 ( -0.484 6.883 1.130) 6.992 0.685 ( 0.357 2.015 0.654) 2.148 0.708 ( 1.057 -0.272 0.848) 1.382 0.742 ( -1.629 2.736 0.957) 3.325 0.786 ( 0.186 -4.108 0.400) 4.132 0.788 ( 0.105 1.137 -0.499) 1.246 0.835 ( 1.091 -1.434 -0.621) 1.906 0.861 ( 0.648 -1.604 -0.416) 1.779 0.892 ( 1.716 0.867 1.389) 2.372 0.893 ( 1.873 1.282 -1.240) 2.586 0.903 ( 2.391 -1.104 0.983) 2.811 0.921 ( 1.553 -1.072 -1.115) 2.192 0.953 ( 0.679 1.014 3.168) 3.395 0.977 ( 1.547 -0.947 1.701) 2.487 1.025 ( 0.079 6.676 0.663) 6.710 1.037 ( 0.142 1.840 2.225) 2.891 1.049 ( 1.275 0.842 0.940) 1.794 1.075 ( 0.504 1.234 1.091) 1.722 1.095 ( 1.271 1.713 -0.099) 2.135 1.102 ( -0.225 -1.996 -0.584) 2.092 1.126 ( 3.381 3.667 1.804) 5.304 1.143 ( 3.244 5.856 -0.157) 6.696 1.181 ( -1.056 1.858 -1.324) 2.514 1.218 ( -0.728 0.694 -1.131) 1.514 1.229 ( 0.968 0.458 -1.425) 1.783 1.257 ( 0.113 -1.867 -1.235) 2.241 1.273 ( 0.023 -0.983 0.256) 1.016 1.313 ( 0.082 -2.979 -0.384) 3.005 1.326 ( -0.072 1.320 0.033) 1.322 1.338 ( -1.250 3.027 -1.180) 3.481 1.353 ( 0.307 -1.897 -0.028) 1.922 1.382 ( 0.669 0.527 -0.607) 1.046 1.408 ( 1.858 1.396 -0.052) 2.325 1.419 ( -0.356 0.418 -1.506) 1.603 1.443 ( 0.898 -2.446 1.458) 2.986 1.450 ( 0.794 -0.372 2.393) 2.549 1.472 ( 1.392 0.037 0.117) 1.397 1.485 ( 1.254 -0.568 -0.294) 1.407 1.528 ( 0.571 3.186 -0.349) 3.256 1.546 ( 0.998 2.577 -1.207) 3.016 1.571 ( -0.478 -0.738 -1.233) 1.515 1.595 ( -0.408 0.081 -0.396) 0.575 1.598 ( -0.770 0.561 -0.003) 0.953 1.624 ( -1.010 -0.036 -0.123) 1.018 1.632 ( 0.437 -0.461 -0.693) 0.940 1.642 ( -0.184 0.265 -0.728) 0.796 1.674 ( -0.048 -0.730 0.570) 0.928 1.690 ( -0.978 -0.022 1.137) 1.500 1.721 ( 0.787 0.455 1.085) 1.415 1.748 ( 1.709 -2.230 0.316) 2.828 1.759 ( 0.381 -0.599 0.498) 0.867 1.775 ( 1.607 0.822 -0.548) 1.887 1.795 ( -1.125 1.933 -0.153) 2.242 1.819 ( -2.005 0.030 -0.843) 2.175 1.823 ( -1.093 -0.179 -2.458) 2.696 1.842 ( -0.557 -0.773 -1.003) 1.384 1.846 ( -1.751 -0.756 0.045) 1.907 1.869 ( -0.365 -1.540 -0.317) 1.614 1.884 ( -0.611 -0.730 -0.240) 0.982 1.911 ( -0.185 -1.882 -0.960) 2.121 1.945 ( -2.337 0.286 0.754) 2.472 1.952 ( -2.426 -0.381 0.690) 2.551 1.973 ( -1.283 1.393 1.200) 2.242 1.988 ( -0.485 0.292 0.331) 0.656 1.999 ( -2.275 0.554 1.795) 2.950 2.014 ( -1.267 -1.932 -0.070) 2.312 2.046 ( -0.395 -1.880 -0.117) 1.925 2.062 ( -0.459 -2.905 0.672) 3.016 2.074 ( -2.017 -0.033 -1.678) 2.624 2.098 ( -1.913 -1.477 -0.795) 2.544 2.119 ( 0.711 -0.205 -0.560) 0.928 2.135 ( -0.800 -1.652 0.390) 1.876 2.200 ( -1.842 0.977 0.087) 2.087 2.212 ( -0.726 -0.033 0.672) 0.990 2.222 ( 1.238 -0.226 0.453) 1.337 2.222 ( 0.468 -0.477 0.460) 0.812 2.261 ( 0.114 0.239 2.080) 2.096 2.285 ( -0.650 -1.920 1.780) 2.698 2.365 ( -0.117 0.929 -0.302) 0.984 2.383 ( -0.100 -0.798 -1.240) 1.478 2.430 ( 3.877 0.367 -0.319) 3.907 2.438 ( 1.956 0.076 -1.118) 2.254 2.482 ( 1.376 0.859 -0.658) 1.751 2.513 ( -0.786 -1.693 -2.028) 2.757 2.604 ( -0.103 0.197 -0.187) 0.291 2.613 ( -0.104 -0.740 -0.248) 0.787 2.642 ( -0.797 0.567 0.249) 1.009 2.653 ( -0.477 -0.514 -0.146) 0.716 2.679 ( -0.258 0.261 -1.303) 1.354 2.683 ( -0.180 -0.122 -1.104) 1.125 2.783 ( -1.674 0.532 -0.244) 1.773 2.796 ( -1.301 -0.691 -1.041) 1.804 3.317 ( -0.118 0.314 -0.001) 0.335 3.322 ( -0.169 -0.002 -0.238) 0.292 3.323 ( -0.179 0.327 -0.186) 0.416 3.334 ( -0.284 -0.787 -0.405) 0.930 5.171 ( 0.190 0.550 -0.100) 0.590 5.175 ( 0.205 0.204 -0.376) 0.474 5.197 ( -0.258 0.378 0.363) 0.584 5.203 ( -0.228 -0.209 0.053) 0.314 5.216 ( 0.435 0.374 0.071) 0.578 5.222 ( 0.298 -0.187 -0.202) 0.406 5.234 ( 0.019 0.022 0.681) 0.682 5.241 ( -0.026 -0.647 0.463) 0.796 5.854 ( -0.002 1.340 0.389) 1.395 5.872 ( -0.001 -0.619 0.167) 0.642 5.894 ( -1.302 0.949 -1.081) 1.940 5.900 ( -1.068 0.275 -1.205) 1.634 6.301 ( 0.749 0.358 0.141) 0.841 6.308 ( 0.937 -0.338 -0.188) 1.013 6.344 ( -0.323 0.256 1.676) 1.726 6.355 ( -0.168 -0.995 1.456) 1.771 7.263 ( 0.112 0.284 0.087) 0.318 7.268 ( 0.211 -0.288 -0.243) 0.432 7.283 ( -0.362 0.877 -0.046) 0.950 7.304 ( -0.608 -1.287 -0.753) 1.610 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 3.405 4.407 3.428) 6.540 0.598 ( -0.160 3.856 1.456) 4.125 0.627 ( 1.154 -0.716 1.264) 1.855 0.640 ( 1.314 -0.441 0.547) 1.490 0.676 ( -0.488 3.901 1.334) 4.151 0.696 ( -1.445 3.524 1.826) 4.224 0.732 ( 1.224 -1.671 1.771) 2.725 0.746 ( 2.853 1.321 0.577) 3.196 0.772 ( 0.826 -1.588 1.299) 2.212 0.818 ( 2.518 -3.168 0.264) 4.056 0.839 ( -1.830 0.907 0.334) 2.070 0.859 ( -0.710 -1.601 0.364) 1.789 0.902 ( 0.267 0.045 -0.897) 0.937 0.908 ( 0.357 0.111 -1.194) 1.251 0.921 ( -0.353 -0.755 -0.381) 0.916 0.936 ( -0.678 -1.178 -0.359) 1.405 0.992 ( 1.152 1.499 2.102) 2.827 1.001 ( -0.047 1.472 2.053) 2.527 1.026 ( 0.452 -0.615 1.422) 1.614 1.042 ( -0.692 -2.030 0.226) 2.156 1.074 ( 0.723 4.499 1.035) 4.673 1.084 ( 0.226 4.237 -0.105) 4.245 1.121 ( 1.693 -0.444 0.479) 1.815 1.131 ( 0.159 0.549 -0.753) 0.946 1.174 ( 2.345 3.060 -0.483) 3.885 1.188 ( 2.379 2.134 -1.046) 3.363 1.214 ( 0.393 0.737 0.363) 0.911 1.220 ( 1.039 3.264 -1.581) 3.772 1.248 ( -0.002 0.764 0.306) 0.823 1.266 ( 0.304 1.097 -0.358) 1.193 1.284 ( 1.267 -0.609 0.237) 1.425 1.316 ( -0.846 -1.465 -2.182) 2.761 1.328 ( 1.238 1.134 -0.260) 1.698 1.356 ( 0.943 0.158 -1.915) 2.141 1.371 ( 1.253 -1.667 0.170) 2.092 1.389 ( 0.496 -2.373 -1.184) 2.697 1.419 ( 2.400 1.811 1.807) 3.507 1.446 ( 1.663 0.604 2.138) 2.775 1.462 ( 2.623 1.663 1.061) 3.282 1.485 ( 1.495 0.902 0.582) 1.841 1.499 ( 1.401 -1.830 1.043) 2.529 1.519 ( -0.157 1.546 -0.395) 1.604 1.543 ( -1.387 -0.702 -0.921) 1.807 1.551 ( -0.789 0.413 -0.375) 0.966 1.570 ( -0.328 1.903 -0.205) 1.942 1.574 ( 1.406 0.147 -0.131) 1.420 1.591 ( -1.437 0.649 0.300) 1.605 1.604 ( -0.687 -0.035 -0.076) 0.692 1.638 ( 1.464 1.702 -0.083) 2.246 1.648 ( 0.160 1.838 -0.102) 1.848 1.660 ( 1.046 -0.914 -0.612) 1.518 1.688 ( 0.108 -1.302 -0.039) 1.307 1.719 ( -2.428 1.435 -1.204) 3.066 1.740 ( -2.457 2.262 -1.184) 3.543 1.753 ( -1.519 -0.653 1.104) 1.989 1.758 ( -2.294 0.751 0.642) 2.498 1.772 ( -2.767 0.014 0.187) 2.774 1.778 ( -1.477 1.685 0.271) 2.257 1.805 ( 1.331 -0.668 0.745) 1.666 1.827 ( 0.991 -0.128 -0.462) 1.101 1.837 ( 0.332 1.100 -0.513) 1.258 1.860 ( -0.744 -0.852 -1.007) 1.514 1.866 ( -0.201 -0.365 -1.133) 1.207 1.871 ( -2.280 0.061 -0.978) 2.482 1.895 ( -1.738 0.668 0.570) 1.947 1.911 ( -1.382 0.723 -0.051) 1.560 1.958 ( 0.169 -3.338 1.692) 3.746 1.968 ( -0.451 -3.163 1.027) 3.356 2.001 ( 1.596 -0.960 0.255) 1.880 2.014 ( 1.275 -1.796 -0.446) 2.247 2.041 ( -0.498 -2.454 0.084) 2.506 2.049 ( -0.955 -2.970 0.703) 3.198 2.052 ( 0.861 -1.110 -0.751) 1.593 2.065 ( -0.935 -2.322 -0.045) 2.504 2.077 ( -2.641 0.479 0.094) 2.685 2.104 ( -2.925 -2.701 0.050) 3.981 2.191 ( 1.000 1.495 -0.852) 1.990 2.210 ( 1.084 0.217 -1.144) 1.591 2.232 ( -1.054 1.136 1.278) 2.008 2.256 ( -1.644 -0.348 1.729) 2.411 2.269 ( 2.393 -0.163 0.141) 2.403 2.283 ( 1.623 -1.378 0.620) 2.218 2.324 ( -2.058 -0.639 -0.800) 2.298 2.328 ( -3.019 -1.010 -1.735) 3.625 2.491 ( 2.594 0.929 -0.883) 2.893 2.504 ( 2.310 -0.244 -1.108) 2.573 2.523 ( 0.795 -0.188 -0.187) 0.838 2.530 ( 0.648 -0.741 -0.582) 1.143 2.600 ( 0.113 0.417 -0.217) 0.484 2.613 ( 0.501 -0.587 -0.699) 1.041 2.618 ( -1.129 0.697 -0.217) 1.345 2.638 ( -1.131 -1.002 -0.828) 1.723 2.687 ( 1.170 0.983 -0.042) 1.528 2.697 ( 1.446 0.224 -0.628) 1.593 2.737 ( -2.145 0.071 0.647) 2.242 2.755 ( -2.403 -1.324 -0.325) 2.763 3.315 ( 0.010 0.328 0.072) 0.336 3.318 ( -0.188 0.440 -0.001) 0.479 3.321 ( 0.101 -0.285 -0.195) 0.360 3.327 ( -0.363 -0.522 -0.263) 0.688 5.175 ( 0.190 0.907 0.329) 0.984 5.178 ( -0.005 0.871 0.188) 0.891 5.192 ( -0.058 -0.273 0.365) 0.459 5.197 ( -0.361 -0.459 0.209) 0.620 5.226 ( 0.389 0.290 -0.107) 0.497 5.229 ( 0.160 0.131 -0.118) 0.238 5.236 ( 0.164 -0.570 -0.109) 0.603 5.240 ( -0.129 -0.761 -0.141) 0.785 5.856 ( 0.247 1.385 0.052) 1.408 5.867 ( -0.807 1.331 -0.455) 1.622 5.875 ( 0.116 -0.575 0.037) 0.588 5.883 ( -0.615 -0.363 -0.337) 0.789 6.318 ( 0.734 0.638 0.479) 1.084 6.326 ( 0.435 0.235 0.321) 0.590 6.337 ( -0.101 -0.304 0.882) 0.938 6.347 ( -0.580 -0.975 0.691) 1.328 7.267 ( 0.276 0.424 0.012) 0.506 7.274 ( -0.244 0.507 -0.143) 0.580 7.276 ( 0.317 -0.353 -0.279) 0.551 7.289 ( -0.736 -0.870 -0.573) 1.276 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 0.000 -7.775) 7.775 0.281 ( 0.000 0.000 7.775) 7.775 0.396 ( 0.000 0.000 -10.197) 10.197 0.396 ( 0.000 0.000 10.197) 10.197 0.660 ( 0.000 0.000 -1.082) 1.082 0.660 ( 0.000 0.000 1.082) 1.082 0.696 ( 0.000 0.000 -9.348) 9.348 0.696 ( 0.000 0.000 9.348) 9.348 0.761 ( 0.000 0.000 -1.858) 1.858 0.761 ( 0.000 0.000 1.858) 1.858 0.805 ( 0.000 0.000 -0.543) 0.543 0.805 ( 0.000 0.000 0.543) 0.543 0.890 ( 0.000 0.000 -0.928) 0.928 0.890 ( 0.000 0.000 0.928) 0.928 0.893 ( 0.000 0.000 -1.248) 1.248 0.893 ( 0.000 0.000 1.248) 1.248 0.978 ( 0.000 0.000 -0.448) 0.448 0.978 ( 0.000 0.000 0.448) 0.448 1.000 ( 0.000 0.000 -1.678) 1.678 1.000 ( 0.000 0.000 1.678) 1.678 1.031 ( 0.000 0.000 -3.771) 3.771 1.031 ( 0.000 0.000 3.771) 3.771 1.044 ( 0.000 0.000 -0.402) 0.402 1.044 ( 0.000 0.000 0.402) 0.402 1.052 ( 0.000 0.000 -0.145) 0.145 1.052 ( 0.000 0.000 0.145) 0.145 1.140 ( 0.000 0.000 -3.353) 3.353 1.140 ( 0.000 0.000 3.353) 3.353 1.200 ( 0.000 0.000 -0.090) 0.090 1.200 ( 0.000 0.000 0.090) 0.090 1.272 ( 0.000 0.000 -2.409) 2.409 1.272 ( 0.000 0.000 2.409) 2.409 1.308 ( 0.000 0.000 -5.009) 5.009 1.308 ( 0.000 0.000 5.009) 5.009 1.309 ( 0.000 0.000 -1.139) 1.139 1.309 ( 0.000 0.000 1.139) 1.139 1.395 ( 0.000 0.000 -1.073) 1.073 1.395 ( 0.000 0.000 1.073) 1.073 1.475 ( 0.000 0.000 -5.210) 5.210 1.475 ( 0.000 0.000 5.210) 5.210 1.519 ( 0.000 0.000 -0.680) 0.680 1.519 ( 0.000 0.000 0.680) 0.680 1.523 ( 0.000 0.000 -0.773) 0.773 1.523 ( 0.000 0.000 0.773) 0.773 1.573 ( 0.000 0.000 -1.272) 1.272 1.573 ( 0.000 0.000 1.272) 1.272 1.587 ( 0.000 0.000 -0.153) 0.153 1.587 ( 0.000 0.000 0.153) 0.153 1.657 ( 0.000 0.000 -0.728) 0.728 1.657 ( 0.000 0.000 0.728) 0.728 1.689 ( 0.000 0.000 -2.427) 2.427 1.689 ( 0.000 0.000 2.427) 2.427 1.694 ( 0.000 0.000 -0.991) 0.991 1.694 ( 0.000 0.000 0.991) 0.991 1.786 ( 0.000 0.000 -1.049) 1.049 1.786 ( 0.000 0.000 1.049) 1.049 1.804 ( 0.000 0.000 -0.130) 0.130 1.804 ( 0.000 0.000 0.130) 0.130 1.836 ( 0.000 0.000 -0.042) 0.042 1.836 ( 0.000 0.000 0.042) 0.042 1.851 ( 0.000 0.000 -0.437) 0.437 1.851 ( 0.000 0.000 0.437) 0.437 1.963 ( 0.000 0.000 -0.116) 0.116 1.963 ( 0.000 0.000 0.116) 0.116 2.010 ( 0.000 0.000 -0.026) 0.026 2.010 ( 0.000 0.000 0.026) 0.026 2.044 ( 0.000 0.000 -2.160) 2.160 2.044 ( 0.000 0.000 2.160) 2.160 2.047 ( 0.000 0.000 -0.612) 0.612 2.047 ( 0.000 0.000 0.612) 0.612 2.099 ( 0.000 0.000 -0.997) 0.997 2.099 ( 0.000 0.000 0.997) 0.997 2.127 ( 0.000 0.000 -2.302) 2.302 2.127 ( 0.000 0.000 2.302) 2.302 2.167 ( 0.000 0.000 -0.218) 0.218 2.167 ( 0.000 0.000 0.218) 0.218 2.182 ( 0.000 0.000 -0.822) 0.822 2.182 ( 0.000 0.000 0.822) 0.822 2.224 ( 0.000 0.000 -0.316) 0.316 2.224 ( 0.000 0.000 0.316) 0.316 2.345 ( 0.000 0.000 -0.877) 0.877 2.345 ( 0.000 0.000 0.877) 0.877 2.375 ( 0.000 0.000 -3.175) 3.175 2.375 ( 0.000 0.000 3.175) 3.175 2.385 ( 0.000 0.000 -2.014) 2.014 2.385 ( 0.000 0.000 2.014) 2.014 2.491 ( 0.000 0.000 -2.634) 2.634 2.491 ( 0.000 0.000 2.634) 2.634 2.605 ( 0.000 0.000 -0.600) 0.600 2.605 ( 0.000 0.000 0.600) 0.600 2.674 ( 0.000 0.000 -0.669) 0.669 2.674 ( 0.000 0.000 0.669) 0.669 2.680 ( 0.000 0.000 -0.487) 0.487 2.680 ( 0.000 0.000 0.487) 0.487 2.755 ( 0.000 0.000 -1.184) 1.184 2.755 ( 0.000 0.000 1.184) 1.184 3.316 ( 0.000 0.000 -0.256) 0.256 3.316 ( 0.000 0.000 0.256) 0.256 3.353 ( 0.000 0.000 -0.957) 0.957 3.353 ( 0.000 0.000 0.957) 0.957 5.157 ( 0.000 0.000 -0.145) 0.145 5.157 ( 0.000 0.000 0.145) 0.145 5.188 ( 0.000 0.000 -0.022) 0.022 5.188 ( 0.000 0.000 0.022) 0.022 5.214 ( 0.000 0.000 -0.341) 0.341 5.214 ( 0.000 0.000 0.341) 0.341 5.260 ( 0.000 0.000 -1.064) 1.064 5.260 ( 0.000 0.000 1.064) 1.064 5.811 ( 0.000 0.000 -0.044) 0.044 5.811 ( 0.000 0.000 0.044) 0.044 5.883 ( 0.000 0.000 -0.057) 0.057 5.883 ( 0.000 0.000 0.057) 0.057 6.297 ( 0.000 0.000 -0.024) 0.024 6.297 ( 0.000 0.000 0.024) 0.024 6.389 ( 0.000 0.000 -1.994) 1.994 6.389 ( 0.000 0.000 1.994) 1.994 7.260 ( 0.000 0.000 -0.463) 0.463 7.260 ( 0.000 0.000 0.463) 0.463 7.321 ( 0.000 0.000 -1.700) 1.700 7.321 ( 0.000 0.000 1.700) 1.700 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 4.539 0.000 -6.648) 8.050 0.334 ( 4.539 0.000 6.648) 8.050 0.517 ( 7.329 0.000 -7.438) 10.442 0.517 ( 7.329 0.000 7.438) 10.442 0.642 ( -2.093 0.000 -2.277) 3.093 0.642 ( -2.093 0.000 2.277) 3.093 0.734 ( 3.633 0.000 -3.993) 5.399 0.734 ( 3.633 0.000 3.993) 5.399 0.800 ( 2.808 0.000 -2.406) 3.698 0.800 ( 2.808 0.000 2.406) 3.698 0.811 ( 0.790 0.000 -0.271) 0.835 0.811 ( 0.790 0.000 0.271) 0.835 0.888 ( -0.078 0.000 -1.380) 1.382 0.888 ( -0.078 0.000 1.380) 1.382 0.895 ( 1.117 0.000 -1.061) 1.541 0.895 ( 1.117 0.000 1.061) 1.541 0.991 ( 0.822 0.000 -1.813) 1.991 0.991 ( 0.822 0.000 1.813) 1.991 1.000 ( -0.918 0.000 -4.854) 4.940 1.000 ( -0.918 0.000 4.854) 4.940 1.042 ( -0.259 0.000 -0.578) 0.633 1.042 ( -0.259 0.000 0.578) 0.633 1.055 ( 2.818 0.000 -1.644) 3.263 1.055 ( 2.818 0.000 1.644) 3.263 1.092 ( 2.954 0.000 -2.052) 3.597 1.092 ( 2.954 0.000 2.052) 3.597 1.123 ( -0.968 0.000 -2.882) 3.040 1.123 ( -0.968 0.000 2.882) 3.040 1.191 ( -1.526 0.000 -0.418) 1.582 1.191 ( -1.526 0.000 0.418) 1.582 1.251 ( -0.155 0.000 -0.899) 0.912 1.251 ( -0.155 0.000 0.899) 0.912 1.311 ( 1.401 0.000 -1.049) 1.750 1.311 ( 1.401 0.000 1.049) 1.750 1.311 ( 1.012 0.000 -4.131) 4.253 1.311 ( 1.012 0.000 4.131) 4.253 1.433 ( 1.947 0.000 -0.399) 1.987 1.433 ( 1.947 0.000 0.399) 1.987 1.464 ( -0.520 0.000 -4.428) 4.458 1.464 ( -0.520 0.000 4.428) 4.458 1.509 ( -1.373 0.000 -1.647) 2.145 1.509 ( -1.373 0.000 1.647) 2.145 1.518 ( -0.444 0.000 -1.435) 1.502 1.518 ( -0.444 0.000 1.435) 1.502 1.577 ( -0.358 0.000 -0.709) 0.794 1.577 ( -0.358 0.000 0.709) 0.794 1.609 ( 2.297 0.000 -2.884) 3.687 1.609 ( 2.297 0.000 2.884) 3.687 1.659 ( -1.298 0.000 -0.933) 1.599 1.659 ( -1.298 0.000 0.933) 1.599 1.680 ( 0.413 0.000 -1.121) 1.195 1.680 ( 0.413 0.000 1.121) 1.195 1.682 ( -0.390 0.000 -2.046) 2.082 1.682 ( -0.390 0.000 2.046) 2.082 1.788 ( 0.646 0.000 -1.414) 1.555 1.788 ( 0.646 0.000 1.414) 1.555 1.799 ( -0.636 0.000 -1.065) 1.240 1.799 ( -0.636 0.000 1.065) 1.240 1.830 ( -1.685 0.000 -0.836) 1.881 1.830 ( -1.685 0.000 0.836) 1.881 1.846 ( -0.315 0.000 -0.581) 0.661 1.846 ( -0.315 0.000 0.581) 0.661 1.905 ( -6.747 0.000 -0.435) 6.761 1.905 ( -6.747 0.000 0.435) 6.761 1.949 ( -1.780 0.000 -1.229) 2.163 1.949 ( -1.780 0.000 1.229) 2.163 2.025 ( -1.780 0.000 -0.832) 1.965 2.025 ( -1.780 0.000 0.832) 1.965 2.066 ( 1.694 0.000 -1.914) 2.556 2.066 ( 1.694 0.000 1.914) 2.556 2.101 ( -1.341 0.000 -2.521) 2.855 2.101 ( -1.341 0.000 2.521) 2.855 2.129 ( 0.082 0.000 -1.086) 1.089 2.129 ( 0.082 0.000 1.086) 1.089 2.175 ( -1.046 0.000 -2.459) 2.672 2.175 ( -1.046 0.000 2.459) 2.672 2.191 ( 2.172 0.000 -1.205) 2.484 2.191 ( 2.172 0.000 1.205) 2.484 2.226 ( 0.716 0.000 -0.266) 0.764 2.226 ( 0.716 0.000 0.266) 0.764 2.346 ( 0.718 0.000 -2.969) 3.054 2.346 ( 0.718 0.000 2.969) 3.054 2.360 ( -1.407 0.000 -3.021) 3.332 2.360 ( -1.407 0.000 3.021) 3.332 2.435 ( 2.711 0.000 -2.077) 3.415 2.435 ( 2.711 0.000 2.077) 3.415 2.503 ( 1.556 0.000 -1.677) 2.288 2.503 ( 1.556 0.000 1.677) 2.288 2.605 ( -0.007 0.000 -0.567) 0.567 2.605 ( -0.007 0.000 0.567) 0.567 2.647 ( -2.013 0.000 -1.111) 2.299 2.647 ( -2.013 0.000 1.111) 2.299 2.668 ( -0.488 0.000 -0.656) 0.817 2.668 ( -0.488 0.000 0.656) 0.817 2.770 ( 0.505 0.000 -0.224) 0.552 2.770 ( 0.505 0.000 0.224) 0.552 3.314 ( -0.067 0.000 -0.248) 0.257 3.314 ( -0.067 0.000 0.248) 0.257 3.344 ( -0.742 0.000 -1.031) 1.270 3.344 ( -0.742 0.000 1.031) 1.270 5.158 ( 0.053 0.000 -0.206) 0.213 5.158 ( 0.053 0.000 0.206) 0.213 5.190 ( 0.034 0.000 -0.392) 0.394 5.190 ( 0.034 0.000 0.392) 0.394 5.218 ( 0.346 0.000 -0.192) 0.396 5.218 ( 0.346 0.000 0.192) 0.396 5.262 ( 0.186 0.000 -0.791) 0.813 5.262 ( 0.186 0.000 0.791) 0.813 5.812 ( 0.047 0.000 -0.033) 0.057 5.812 ( 0.047 0.000 0.033) 0.057 5.882 ( -0.047 0.000 -0.040) 0.062 5.882 ( -0.047 0.000 0.040) 0.062 6.305 ( 0.654 0.000 -0.568) 0.866 6.305 ( 0.654 0.000 0.568) 0.866 6.380 ( -0.696 0.000 -1.753) 1.886 6.380 ( -0.696 0.000 1.753) 1.886 7.262 ( 0.199 0.000 -0.536) 0.571 7.262 ( 0.199 0.000 0.536) 0.571 7.308 ( -1.042 0.000 -1.791) 2.073 7.308 ( -1.042 0.000 1.791) 2.073 ======================= Grid point 54 (21/27) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 5.679 0.000 -5.087) 7.624 0.447 ( 5.679 0.000 5.087) 7.624 0.565 ( -4.884 0.000 -3.766) 6.168 0.565 ( -4.884 0.000 3.766) 6.168 0.605 ( 1.499 0.000 -3.314) 3.637 0.605 ( 1.499 0.000 3.314) 3.637 0.788 ( 0.580 0.000 -1.286) 1.410 0.788 ( 0.580 0.000 1.286) 1.410 0.843 ( 1.853 0.000 -1.334) 2.283 0.843 ( 1.853 0.000 1.334) 2.283 0.884 ( -0.537 0.000 -1.849) 1.925 0.884 ( 4.268 0.000 -1.238) 4.445 0.884 ( -0.110 0.000 1.631) 1.635 0.884 ( 4.484 0.000 1.456) 4.715 0.933 ( 1.512 0.000 -2.304) 2.756 0.933 ( 1.512 0.000 2.304) 2.756 0.966 ( -2.003 0.000 -2.675) 3.341 0.966 ( -2.003 0.000 2.675) 3.341 1.007 ( 0.737 0.000 -1.904) 2.042 1.007 ( 0.737 0.000 1.904) 2.042 1.030 ( -0.760 0.000 -1.097) 1.334 1.030 ( -0.760 0.000 1.097) 1.334 1.058 ( -2.106 0.000 -2.004) 2.907 1.058 ( -2.106 0.000 2.004) 2.907 1.118 ( 0.640 0.000 -1.303) 1.451 1.118 ( 0.640 0.000 1.303) 1.451 1.148 ( -1.998 0.000 -0.723) 2.125 1.148 ( -1.998 0.000 0.723) 2.125 1.209 ( 7.553 0.000 -1.900) 7.789 1.209 ( 7.553 0.000 1.900) 7.789 1.290 ( 1.286 0.000 -2.971) 3.238 1.290 ( 1.286 0.000 2.971) 3.238 1.363 ( 3.023 0.000 -0.652) 3.093 1.363 ( 3.023 0.000 0.652) 3.093 1.378 ( 2.568 0.000 -1.747) 3.106 1.378 ( 2.568 0.000 1.747) 3.106 1.419 ( -1.200 0.000 -3.933) 4.113 1.419 ( -1.200 0.000 3.933) 4.113 1.425 ( -2.452 0.000 -0.533) 2.509 1.425 ( -2.452 0.000 0.533) 2.509 1.522 ( 3.062 0.000 -1.996) 3.655 1.522 ( 3.062 0.000 1.996) 3.655 1.530 ( 1.299 0.000 -0.437) 1.370 1.530 ( 1.299 0.000 0.437) 1.370 1.578 ( 0.149 0.000 -0.220) 0.266 1.578 ( 0.149 0.000 0.220) 0.266 1.610 ( -2.434 0.000 -0.981) 2.624 1.610 ( -2.434 0.000 0.981) 2.624 1.619 ( -1.597 0.000 -0.599) 1.705 1.619 ( -1.597 0.000 0.599) 1.705 1.675 ( -2.752 0.000 -0.166) 2.757 1.675 ( -2.752 0.000 0.166) 2.757 1.712 ( 2.174 0.000 -0.480) 2.226 1.712 ( 2.174 0.000 0.480) 2.226 1.723 ( -4.543 0.000 -1.193) 4.697 1.723 ( -4.543 0.000 1.193) 4.697 1.766 ( -2.438 0.000 -0.518) 2.493 1.766 ( -2.438 0.000 0.518) 2.493 1.805 ( -0.461 0.000 -0.355) 0.582 1.805 ( -0.461 0.000 0.355) 0.582 1.823 ( 2.140 0.000 -1.309) 2.508 1.823 ( 2.140 0.000 1.309) 2.508 1.848 ( -1.982 0.000 -1.162) 2.297 1.848 ( -1.982 0.000 1.162) 2.297 1.897 ( -1.987 0.000 -0.413) 2.030 1.897 ( -1.987 0.000 0.413) 2.030 2.013 ( 1.338 0.000 -0.688) 1.505 2.013 ( 1.338 0.000 0.688) 1.505 2.061 ( -2.515 0.000 -0.403) 2.547 2.061 ( -2.515 0.000 0.403) 2.547 2.099 ( 1.240 0.000 -0.987) 1.585 2.099 ( 1.240 0.000 0.987) 1.585 2.125 ( -0.424 0.000 -0.320) 0.532 2.125 ( -0.424 0.000 0.320) 0.532 2.149 ( -0.928 0.000 -1.859) 2.078 2.149 ( -0.928 0.000 1.859) 2.078 2.240 ( 0.532 0.000 -0.846) 0.999 2.240 ( 0.532 0.000 0.846) 0.999 2.248 ( 2.871 0.000 -1.858) 3.419 2.248 ( 2.871 0.000 1.858) 3.419 2.318 ( -2.336 0.000 -2.418) 3.362 2.318 ( -2.336 0.000 2.418) 3.362 2.362 ( 0.445 0.000 -2.439) 2.479 2.362 ( 0.445 0.000 2.439) 2.479 2.468 ( 0.593 0.000 -2.539) 2.607 2.468 ( 0.593 0.000 2.539) 2.607 2.544 ( 1.304 0.000 -0.173) 1.315 2.544 ( 1.304 0.000 0.173) 1.315 2.606 ( 0.030 0.000 -0.290) 0.292 2.606 ( 0.030 0.000 0.290) 0.292 2.622 ( -0.207 0.000 -0.685) 0.715 2.622 ( -0.207 0.000 0.685) 0.715 2.658 ( -0.334 0.000 -0.339) 0.476 2.658 ( -0.334 0.000 0.339) 0.476 2.767 ( -0.464 0.000 -0.498) 0.681 2.767 ( -0.464 0.000 0.498) 0.681 3.315 ( 0.104 0.000 -0.269) 0.289 3.315 ( 0.104 0.000 0.269) 0.289 3.329 ( -0.549 0.000 -0.643) 0.846 3.329 ( -0.549 0.000 0.643) 0.846 5.159 ( -0.010 0.000 -0.071) 0.072 5.159 ( -0.010 0.000 0.071) 0.072 5.189 ( -0.026 0.000 -0.205) 0.207 5.189 ( -0.026 0.000 0.205) 0.207 5.225 ( 0.188 0.000 -0.090) 0.209 5.225 ( 0.188 0.000 0.090) 0.209 5.266 ( 0.125 0.000 -0.225) 0.258 5.266 ( 0.125 0.000 0.225) 0.258 5.813 ( 0.030 0.000 -0.010) 0.031 5.813 ( 0.030 0.000 0.010) 0.031 5.881 ( -0.029 0.000 -0.012) 0.031 5.881 ( -0.029 0.000 0.012) 0.031 6.318 ( 0.425 0.000 -0.457) 0.624 6.318 ( 0.425 0.000 0.457) 0.624 6.366 ( -0.461 0.000 -0.859) 0.975 6.366 ( -0.461 0.000 0.859) 0.975 7.269 ( 0.402 0.000 -0.674) 0.785 7.269 ( 0.402 0.000 0.674) 0.785 7.287 ( -0.783 0.000 -1.210) 1.441 7.287 ( -0.783 0.000 1.210) 1.441 ======================= Grid point 60 (22/27) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 0.000 5.232 -5.289) 7.440 0.409 ( 0.000 5.232 5.289) 7.440 0.452 ( 0.000 9.189 -0.947) 9.237 0.452 ( 0.000 9.189 0.947) 9.237 0.646 ( 0.000 -0.236 -3.281) 3.289 0.646 ( 0.000 -0.236 3.281) 3.289 0.725 ( 0.000 -0.425 -1.306) 1.373 0.725 ( 0.000 -0.425 1.306) 1.373 0.772 ( 0.000 2.413 -2.197) 3.263 0.772 ( 0.000 2.413 2.197) 3.263 0.839 ( 0.000 1.147 -0.362) 1.203 0.839 ( 0.000 1.147 0.362) 1.203 0.872 ( 0.000 3.611 -1.297) 3.836 0.872 ( 0.000 3.611 1.297) 3.836 0.929 ( 0.000 -3.883 -0.251) 3.891 0.929 ( 0.000 -3.883 0.251) 3.891 0.936 ( 0.000 0.570 -0.609) 0.834 0.936 ( 0.000 0.570 0.609) 0.834 0.998 ( 0.000 0.176 -1.631) 1.641 0.998 ( 0.000 0.176 1.631) 1.641 1.022 ( 0.000 2.093 -2.450) 3.222 1.022 ( 0.000 2.093 2.450) 3.222 1.065 ( 0.000 1.297 -0.008) 1.297 1.065 ( 0.000 1.297 0.008) 1.297 1.099 ( 0.000 2.386 -0.381) 2.416 1.099 ( 0.000 2.386 0.381) 2.416 1.174 ( 0.000 2.700 -3.304) 4.267 1.174 ( 0.000 2.700 3.304) 4.267 1.239 ( 0.000 3.783 -0.344) 3.799 1.239 ( 0.000 3.783 0.344) 3.799 1.251 ( 0.000 -1.633 -0.929) 1.879 1.251 ( 0.000 -1.633 0.929) 1.879 1.305 ( 0.000 0.081 -2.523) 2.524 1.305 ( 0.000 0.081 2.523) 2.524 1.319 ( 0.000 0.897 -0.018) 0.897 1.319 ( 0.000 0.897 0.018) 0.897 1.402 ( 0.000 0.417 -0.900) 0.992 1.402 ( 0.000 0.417 0.900) 0.992 1.453 ( 0.000 -1.919 -2.940) 3.511 1.453 ( 0.000 -1.919 2.940) 3.511 1.488 ( 0.000 -1.995 -0.981) 2.223 1.488 ( 0.000 -1.995 0.981) 2.223 1.519 ( 0.000 0.235 -0.950) 0.979 1.519 ( 0.000 0.235 0.950) 0.979 1.588 ( 0.000 0.360 -1.957) 1.990 1.588 ( 0.000 0.360 1.957) 1.990 1.602 ( 0.000 0.772 -0.143) 0.786 1.602 ( 0.000 0.772 0.143) 0.786 1.655 ( 0.000 -0.543 -1.376) 1.480 1.655 ( 0.000 -0.543 1.376) 1.480 1.680 ( 0.000 -0.563 -0.726) 0.919 1.680 ( 0.000 -0.563 0.726) 0.919 1.718 ( 0.000 2.503 -1.554) 2.946 1.718 ( 0.000 2.503 1.554) 2.946 1.782 ( 0.000 -0.685 -0.360) 0.774 1.782 ( 0.000 -0.685 0.360) 0.774 1.806 ( 0.000 0.040 -0.159) 0.164 1.806 ( 0.000 0.040 0.159) 0.164 1.827 ( 0.000 -0.897 -0.132) 0.907 1.827 ( 0.000 -0.897 0.132) 0.907 1.867 ( 0.000 1.343 -0.115) 1.348 1.867 ( 0.000 1.343 0.115) 1.348 1.964 ( 0.000 -2.558 -0.249) 2.570 1.964 ( 0.000 -2.558 0.249) 2.570 1.984 ( 0.000 -0.016 -0.804) 0.805 1.984 ( 0.000 -0.016 0.804) 0.805 2.006 ( 0.000 -2.912 -0.217) 2.920 2.006 ( 0.000 -2.912 0.217) 2.920 2.041 ( 0.000 -0.243 -0.161) 0.292 2.041 ( 0.000 -0.243 0.161) 0.292 2.096 ( 0.000 0.105 -1.222) 1.226 2.096 ( 0.000 0.105 1.222) 1.226 2.108 ( 0.000 -2.081 -0.504) 2.142 2.108 ( 0.000 -2.081 0.504) 2.142 2.155 ( 0.000 -1.257 -0.881) 1.535 2.155 ( 0.000 -1.257 0.881) 1.535 2.202 ( 0.000 0.729 -0.938) 1.188 2.202 ( 0.000 0.729 0.938) 1.188 2.237 ( 0.000 1.022 -0.601) 1.186 2.237 ( 0.000 1.022 0.601) 1.186 2.313 ( 0.000 -3.009 -2.447) 3.879 2.313 ( 0.000 -3.009 2.447) 3.879 2.358 ( 0.000 0.087 -0.258) 0.272 2.358 ( 0.000 0.087 0.258) 0.272 2.405 ( 0.000 0.967 -2.739) 2.905 2.405 ( 0.000 0.967 2.739) 2.905 2.479 ( 0.000 -1.227 -3.541) 3.748 2.479 ( 0.000 -1.227 3.541) 3.748 2.613 ( 0.000 0.532 -0.986) 1.120 2.613 ( 0.000 0.532 0.986) 1.120 2.662 ( 0.000 -0.952 -0.033) 0.953 2.662 ( 0.000 -0.952 0.033) 0.953 2.679 ( 0.000 -0.128 -0.071) 0.147 2.679 ( 0.000 -0.128 0.071) 0.147 2.773 ( 0.000 1.376 -0.309) 1.411 2.773 ( 0.000 1.376 0.309) 1.411 3.318 ( 0.000 0.187 -0.179) 0.259 3.318 ( 0.000 0.187 0.179) 0.259 3.340 ( 0.000 -1.063 -1.090) 1.522 3.340 ( 0.000 -1.063 1.090) 1.522 5.161 ( 0.000 0.312 -0.159) 0.351 5.161 ( 0.000 0.312 0.159) 0.351 5.193 ( 0.000 0.451 -0.097) 0.462 5.193 ( 0.000 0.451 0.097) 0.462 5.216 ( 0.000 0.108 -0.324) 0.342 5.216 ( 0.000 0.108 0.324) 0.342 5.255 ( 0.000 -0.419 -0.714) 0.827 5.255 ( 0.000 -0.419 0.714) 0.827 5.839 ( 0.000 2.279 -1.160) 2.558 5.839 ( 0.000 2.279 1.160) 2.558 5.885 ( 0.000 0.230 -0.260) 0.347 5.885 ( 0.000 0.230 0.260) 0.347 6.296 ( 0.000 -0.047 -0.012) 0.049 6.296 ( 0.000 -0.047 0.012) 0.049 6.382 ( 0.000 -0.643 -1.315) 1.463 6.382 ( 0.000 -0.643 1.315) 1.463 7.261 ( 0.000 0.115 -0.323) 0.343 7.261 ( 0.000 0.115 0.323) 0.343 7.310 ( 0.000 -1.019 -1.688) 1.971 7.310 ( 0.000 -1.019 1.688) 1.971 ======================= Grid point 62 (23/27) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 2.598 8.976 -3.062) 9.833 0.455 ( 2.598 8.976 3.062) 9.833 0.535 ( 6.209 2.387 -5.322) 8.519 0.535 ( 6.209 2.387 5.322) 8.519 0.651 ( 0.481 0.345 -1.660) 1.763 0.651 ( 0.481 0.345 1.660) 1.763 0.735 ( -0.810 0.591 -1.418) 1.736 0.735 ( -0.810 0.591 1.418) 1.736 0.797 ( 3.241 0.719 -3.194) 4.607 0.797 ( 3.241 0.719 3.194) 4.607 0.848 ( 0.554 -1.016 -0.441) 1.239 0.848 ( 0.554 -1.016 0.441) 1.239 0.885 ( 1.412 4.095 -0.491) 4.360 0.885 ( 1.412 4.095 0.491) 4.360 0.931 ( 0.608 1.374 -2.243) 2.700 0.931 ( 0.608 1.374 2.243) 2.700 0.974 ( 3.010 -2.777 -0.488) 4.124 0.974 ( 3.010 -2.777 0.488) 4.124 0.996 ( 0.110 0.583 -2.753) 2.817 0.996 ( 0.110 0.583 2.753) 2.817 1.050 ( 1.585 2.707 -0.714) 3.217 1.050 ( 1.585 2.707 0.714) 3.217 1.082 ( -0.027 1.951 -0.941) 2.166 1.082 ( -0.027 1.951 0.941) 2.166 1.089 ( 0.365 0.678 -1.574) 1.752 1.089 ( 0.365 0.678 1.574) 1.752 1.153 ( -0.217 2.104 -2.295) 3.121 1.153 ( -0.217 2.104 2.295) 3.121 1.229 ( -1.245 2.435 -0.533) 2.786 1.229 ( -1.245 2.435 0.533) 2.786 1.255 ( -0.078 1.045 -1.721) 2.015 1.255 ( -0.078 1.045 1.721) 2.015 1.311 ( 1.080 0.374 -0.451) 1.228 1.311 ( 1.080 0.374 0.451) 1.228 1.320 ( 2.050 0.987 -0.999) 2.484 1.320 ( 2.050 0.987 0.999) 2.484 1.425 ( -0.122 -2.010 -1.595) 2.569 1.425 ( -0.122 -2.010 1.595) 2.569 1.450 ( 1.400 0.201 -0.884) 1.668 1.450 ( 1.400 0.201 0.884) 1.668 1.506 ( 0.358 -0.191 -1.208) 1.274 1.506 ( 0.358 -0.191 1.208) 1.274 1.526 ( -0.222 0.316 -2.100) 2.135 1.526 ( -0.222 0.316 2.100) 2.135 1.566 ( 0.149 -0.234 -0.940) 0.980 1.566 ( 0.149 -0.234 0.940) 0.980 1.616 ( 0.159 -0.318 -1.862) 1.895 1.616 ( 0.159 -0.318 1.862) 1.895 1.643 ( -1.098 -1.076 -0.121) 1.542 1.643 ( -1.098 -1.076 0.121) 1.542 1.682 ( 0.057 0.860 -0.528) 1.010 1.682 ( 0.057 0.860 0.528) 1.010 1.709 ( -0.237 1.966 -0.256) 1.997 1.709 ( -0.237 1.966 0.256) 1.997 1.781 ( 0.097 -0.998 -0.579) 1.158 1.781 ( 0.097 -0.998 0.579) 1.158 1.800 ( -0.502 0.153 -0.881) 1.025 1.800 ( -0.502 0.153 0.881) 1.025 1.829 ( -1.032 -0.553 -0.691) 1.360 1.829 ( -1.032 -0.553 0.691) 1.360 1.852 ( -0.826 0.822 -0.760) 1.391 1.852 ( -0.826 0.822 0.760) 1.391 1.905 ( -5.171 0.010 -0.338) 5.182 1.905 ( -5.171 0.010 0.338) 5.182 1.957 ( -2.161 0.713 -0.871) 2.436 1.957 ( -2.161 0.713 0.871) 2.436 2.003 ( -0.017 -2.154 -0.613) 2.240 2.003 ( -0.017 -2.154 0.613) 2.240 2.043 ( 0.699 -2.229 -1.082) 2.575 2.043 ( 0.699 -2.229 1.082) 2.575 2.073 ( -0.814 -2.113 -1.065) 2.502 2.073 ( -0.814 -2.113 1.065) 2.502 2.118 ( -0.715 -0.824 -0.403) 1.163 2.118 ( -0.715 -0.824 0.403) 1.163 2.172 ( 1.496 -1.768 -1.564) 2.795 2.172 ( 1.496 -1.768 1.564) 2.795 2.197 ( -2.117 0.816 -1.770) 2.877 2.197 ( -2.117 0.816 1.770) 2.877 2.228 ( 0.976 0.182 -0.121) 1.000 2.228 ( 0.976 0.182 0.121) 1.000 2.323 ( 0.537 -1.983 -1.922) 2.813 2.323 ( 0.537 -1.983 1.922) 2.813 2.360 ( -0.742 0.005 -1.045) 1.282 2.360 ( -0.742 0.005 1.045) 1.282 2.433 ( 1.788 -0.095 -1.083) 2.093 2.433 ( 1.788 -0.095 1.083) 2.093 2.489 ( 1.918 -1.119 -1.391) 2.620 2.489 ( 1.918 -1.119 1.391) 2.620 2.609 ( -0.292 0.288 -0.819) 0.916 2.609 ( -0.292 0.288 0.819) 0.916 2.643 ( -1.631 -0.390 -1.088) 1.999 2.643 ( -1.631 -0.390 1.088) 1.999 2.669 ( -0.173 0.203 -0.507) 0.573 2.669 ( -0.173 0.203 0.507) 0.573 2.778 ( -0.146 0.532 -0.453) 0.714 2.778 ( -0.146 0.532 0.453) 0.714 3.316 ( -0.085 0.172 -0.174) 0.259 3.316 ( -0.085 0.172 0.174) 0.259 3.335 ( -0.439 -0.754 -0.995) 1.323 3.335 ( -0.439 -0.754 0.995) 1.323 5.163 ( 0.152 0.454 -0.184) 0.513 5.163 ( 0.152 0.454 0.184) 0.513 5.194 ( 0.033 0.421 -0.327) 0.534 5.194 ( 0.033 0.421 0.327) 0.534 5.219 ( 0.319 0.034 -0.221) 0.390 5.219 ( 0.319 0.034 0.221) 0.390 5.254 ( -0.033 -0.669 -0.571) 0.880 5.254 ( -0.033 -0.669 0.571) 0.880 5.834 ( -0.315 1.974 -0.700) 2.118 5.834 ( -0.315 1.974 0.700) 2.118 5.884 ( -0.106 0.125 -0.225) 0.278 5.884 ( -0.106 0.125 0.225) 0.278 6.305 ( 0.737 0.045 -0.478) 0.880 6.305 ( 0.737 0.045 0.478) 0.880 6.374 ( -0.608 -0.538 -1.265) 1.503 6.374 ( -0.608 -0.538 1.265) 1.503 7.263 ( 0.166 0.081 -0.395) 0.436 7.263 ( 0.166 0.081 0.395) 0.436 7.300 ( -0.773 -0.703 -1.589) 1.902 7.300 ( -0.773 -0.703 1.589) 1.902 ======================= Grid point 64 (24/27) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 3.579 6.053 -3.669) 7.931 0.521 ( 3.579 6.053 3.669) 7.931 0.590 ( -1.852 2.402 -3.496) 4.628 0.590 ( -1.852 2.402 3.496) 4.628 0.646 ( 0.021 3.871 -2.562) 4.642 0.646 ( 0.021 3.871 2.562) 4.642 0.763 ( 2.415 -1.408 -0.243) 2.806 0.763 ( 2.415 -1.408 0.243) 2.806 0.829 ( 0.402 -0.723 -0.807) 1.156 0.829 ( 0.402 -0.723 0.807) 1.156 0.864 ( 0.058 -1.433 -1.510) 2.083 0.864 ( 0.058 -1.433 1.510) 2.083 0.918 ( 1.161 -0.910 -0.829) 1.692 0.918 ( 1.161 -0.910 0.829) 1.692 0.949 ( 1.152 2.075 -1.538) 2.828 0.949 ( 1.152 2.075 1.538) 2.828 0.993 ( -0.096 1.199 -2.429) 2.711 0.993 ( -0.096 1.199 2.429) 2.711 1.003 ( -1.187 0.174 -2.183) 2.491 1.003 ( -1.187 0.174 2.183) 2.491 1.057 ( -0.387 1.703 -0.523) 1.823 1.057 ( -0.387 1.703 0.523) 1.823 1.071 ( 0.098 4.606 -0.846) 4.684 1.071 ( 0.098 4.606 0.846) 4.684 1.131 ( 1.590 1.200 -0.685) 2.106 1.131 ( 1.590 1.200 0.685) 2.106 1.169 ( -1.148 1.605 -0.698) 2.093 1.169 ( -1.148 1.605 0.698) 2.093 1.233 ( 4.931 2.481 -1.822) 5.813 1.233 ( 4.931 2.481 1.822) 5.813 1.285 ( 1.404 -0.332 -2.507) 2.892 1.285 ( 1.404 -0.332 2.507) 2.892 1.350 ( 1.360 -1.711 -0.711) 2.299 1.350 ( 1.360 -1.711 0.711) 2.299 1.383 ( 2.411 0.701 -0.599) 2.581 1.383 ( 2.411 0.701 0.599) 2.581 1.416 ( -0.486 0.435 -2.269) 2.360 1.416 ( -0.486 0.435 2.269) 2.360 1.455 ( -0.489 2.154 -1.132) 2.482 1.455 ( -0.489 2.154 1.132) 2.482 1.511 ( 1.632 -0.883 -0.833) 2.034 1.511 ( 1.632 -0.883 0.833) 2.034 1.534 ( 1.761 0.859 -0.716) 2.086 1.534 ( 1.761 0.859 0.716) 2.086 1.584 ( -0.412 -0.174 -0.769) 0.889 1.584 ( -0.412 -0.174 0.769) 0.889 1.596 ( -1.509 -0.503 -0.772) 1.768 1.596 ( -1.509 -0.503 0.772) 1.768 1.619 ( -1.167 0.283 -0.526) 1.310 1.619 ( -1.167 0.283 0.526) 1.310 1.678 ( -0.953 -0.175 -1.284) 1.609 1.678 ( -0.953 -0.175 1.284) 1.609 1.698 ( -1.827 -0.182 -0.645) 1.946 1.698 ( -1.827 -0.182 0.645) 1.946 1.751 ( -1.921 1.581 -0.785) 2.609 1.751 ( -1.921 1.581 0.785) 2.609 1.769 ( -1.901 0.447 -0.183) 1.961 1.769 ( -1.901 0.447 0.183) 1.961 1.812 ( 0.463 0.428 -0.742) 0.974 1.812 ( 0.463 0.428 0.742) 0.974 1.829 ( 1.064 0.773 -1.420) 1.935 1.829 ( 1.064 0.773 1.420) 1.935 1.844 ( -2.360 0.133 -0.787) 2.492 1.844 ( -2.360 0.133 0.787) 2.492 1.899 ( -2.116 0.249 -0.092) 2.133 1.899 ( -2.116 0.249 0.092) 2.133 2.011 ( 1.583 -0.365 -0.876) 1.846 2.011 ( 1.583 -0.365 0.876) 1.846 2.045 ( -0.781 -1.974 -0.847) 2.286 2.045 ( -0.781 -1.974 0.847) 2.286 2.088 ( 0.024 -1.639 -0.412) 1.690 2.088 ( 0.024 -1.639 0.412) 1.690 2.107 ( 0.907 -2.811 -0.489) 2.993 2.107 ( 0.907 -2.811 0.489) 2.993 2.135 ( -2.232 -0.496 -1.962) 3.013 2.135 ( -2.232 -0.496 1.962) 3.013 2.200 ( 0.135 -3.043 -0.873) 3.169 2.200 ( 0.135 -3.043 0.873) 3.169 2.258 ( 1.834 0.375 -1.244) 2.247 2.258 ( 1.834 0.375 1.244) 2.247 2.309 ( -2.151 -0.947 -2.152) 3.187 2.309 ( -2.151 -0.947 2.152) 3.187 2.338 ( -0.075 -2.174 -1.732) 2.781 2.338 ( -0.075 -2.174 1.732) 2.781 2.472 ( 1.365 0.505 -1.569) 2.141 2.472 ( 1.365 0.505 1.569) 2.141 2.531 ( 0.947 -0.849 -0.134) 1.278 2.531 ( 0.947 -0.849 0.134) 1.278 2.605 ( -0.032 -0.034 -0.377) 0.380 2.605 ( -0.032 -0.034 0.377) 0.380 2.622 ( -0.275 -0.037 -0.874) 0.918 2.622 ( -0.275 -0.037 0.874) 0.918 2.672 ( 0.434 1.070 -0.324) 1.199 2.672 ( 0.434 1.070 0.324) 1.199 2.761 ( -1.046 -0.634 -0.626) 1.374 2.761 ( -1.046 -0.634 0.626) 1.374 3.316 ( 0.063 0.111 -0.214) 0.249 3.316 ( 0.063 0.111 0.214) 0.249 3.325 ( -0.376 -0.303 -0.566) 0.744 3.325 ( -0.376 -0.303 0.566) 0.744 5.165 ( 0.043 0.665 -0.075) 0.671 5.165 ( 0.043 0.665 0.075) 0.671 5.193 ( -0.050 0.362 -0.195) 0.414 5.193 ( -0.050 0.362 0.195) 0.414 5.226 ( 0.223 0.069 -0.120) 0.263 5.226 ( 0.223 0.069 0.120) 0.263 5.254 ( 0.013 -1.080 -0.200) 1.098 5.254 ( 0.013 -1.080 0.200) 1.098 5.829 ( -0.130 1.561 -0.173) 1.576 5.829 ( -0.130 1.561 0.173) 1.576 5.881 ( -0.063 -0.018 -0.081) 0.105 5.881 ( -0.063 -0.018 0.081) 0.105 6.320 ( 0.518 0.269 -0.423) 0.721 6.320 ( 0.518 0.269 0.423) 0.721 6.361 ( -0.475 -0.502 -0.710) 0.991 6.361 ( -0.475 -0.502 0.710) 0.991 7.269 ( 0.352 -0.012 -0.551) 0.654 7.269 ( 0.352 -0.012 0.551) 0.654 7.284 ( -0.654 -0.324 -1.027) 1.260 7.284 ( -0.654 -0.324 1.027) 1.260 ======================= Grid point 70 (25/27) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.000 3.003 -4.295) 5.240 0.483 ( 0.000 3.003 4.295) 5.240 0.571 ( 0.000 1.709 -3.226) 3.651 0.571 ( 0.000 1.709 3.226) 3.651 0.666 ( 0.000 0.987 -1.055) 1.444 0.666 ( 0.000 0.987 1.055) 1.444 0.730 ( 0.000 2.618 -0.345) 2.640 0.730 ( 0.000 2.618 0.345) 2.640 0.779 ( 0.000 -0.856 -1.064) 1.366 0.779 ( 0.000 -0.856 1.064) 1.366 0.836 ( 0.000 -2.710 -0.637) 2.784 0.836 ( 0.000 -2.710 0.637) 2.784 0.866 ( 0.000 -0.154 -0.587) 0.607 0.866 ( 0.000 -0.154 0.587) 0.607 0.937 ( 0.000 1.042 -2.167) 2.404 0.937 ( 0.000 1.042 2.167) 2.404 0.956 ( 0.000 -0.296 -3.063) 3.078 0.956 ( 0.000 -0.296 3.063) 3.078 1.042 ( 0.000 3.813 -2.315) 4.461 1.042 ( 0.000 3.813 2.315) 4.461 1.082 ( 0.000 1.532 -0.291) 1.560 1.082 ( 0.000 1.532 0.291) 1.560 1.091 ( 0.000 2.174 -0.296) 2.194 1.091 ( 0.000 2.174 0.296) 2.194 1.124 ( 0.000 2.916 -0.987) 3.079 1.124 ( 0.000 2.916 0.987) 3.079 1.200 ( 0.000 -0.776 -2.164) 2.299 1.200 ( 0.000 -0.776 2.164) 2.299 1.212 ( 0.000 -1.931 -0.063) 1.932 1.212 ( 0.000 -1.931 0.063) 1.932 1.294 ( 0.000 0.725 -0.198) 0.752 1.294 ( 0.000 0.725 0.198) 0.752 1.318 ( 0.000 1.958 -1.391) 2.402 1.318 ( 0.000 1.958 1.391) 2.402 1.363 ( 0.000 1.672 -0.348) 1.708 1.363 ( 0.000 1.672 0.348) 1.708 1.384 ( 0.000 -1.402 -1.195) 1.842 1.384 ( 0.000 -1.402 1.195) 1.842 1.420 ( 0.000 -1.328 -0.922) 1.617 1.420 ( 0.000 -1.328 0.922) 1.617 1.493 ( 0.000 1.662 -0.775) 1.834 1.493 ( 0.000 1.662 0.775) 1.834 1.540 ( 0.000 2.308 -0.245) 2.321 1.540 ( 0.000 2.308 0.245) 2.321 1.566 ( 0.000 -1.848 -1.220) 2.214 1.566 ( 0.000 -1.848 1.220) 2.214 1.605 ( 0.000 0.400 -0.332) 0.520 1.605 ( 0.000 0.400 0.332) 0.520 1.643 ( 0.000 -0.785 -0.570) 0.970 1.643 ( 0.000 -0.785 0.570) 0.970 1.686 ( 0.000 -0.355 -1.660) 1.698 1.686 ( 0.000 -0.355 1.660) 1.698 1.738 ( 0.000 -0.434 -0.026) 0.435 1.738 ( 0.000 -0.434 0.026) 0.435 1.764 ( 0.000 -1.260 -0.160) 1.270 1.764 ( 0.000 -1.260 0.160) 1.270 1.802 ( 0.000 0.353 -0.485) 0.599 1.802 ( 0.000 0.353 0.485) 0.599 1.817 ( 0.000 0.130 -0.239) 0.272 1.817 ( 0.000 0.130 0.239) 0.272 1.872 ( 0.000 -0.247 -1.092) 1.119 1.872 ( 0.000 -0.247 1.092) 1.119 1.904 ( 0.000 -3.074 -0.721) 3.157 1.904 ( 0.000 -3.074 0.721) 3.157 1.980 ( 0.000 1.758 -0.512) 1.831 1.980 ( 0.000 1.758 0.512) 1.831 2.017 ( 0.000 1.496 -0.100) 1.499 2.017 ( 0.000 1.496 0.100) 1.499 2.037 ( 0.000 -0.333 -0.208) 0.393 2.037 ( 0.000 -0.333 0.208) 0.393 2.072 ( 0.000 -1.341 -0.612) 1.474 2.072 ( 0.000 -1.341 0.612) 1.474 2.088 ( 0.000 -1.402 -0.818) 1.623 2.088 ( 0.000 -1.402 0.818) 1.623 2.108 ( 0.000 -2.341 -0.462) 2.386 2.108 ( 0.000 -2.341 0.462) 2.386 2.210 ( 0.000 0.287 -0.194) 0.347 2.210 ( 0.000 0.287 0.194) 0.347 2.242 ( 0.000 -0.423 -0.323) 0.532 2.242 ( 0.000 -0.423 0.323) 0.532 2.281 ( 0.000 -0.346 -1.007) 1.065 2.281 ( 0.000 -0.346 1.007) 1.065 2.360 ( 0.000 0.029 -0.141) 0.144 2.360 ( 0.000 0.029 0.141) 0.144 2.427 ( 0.000 1.321 -3.640) 3.873 2.427 ( 0.000 1.321 3.640) 3.873 2.454 ( 0.000 -1.287 -4.286) 4.475 2.454 ( 0.000 -1.287 4.286) 4.475 2.619 ( 0.000 0.141 -0.659) 0.674 2.619 ( 0.000 0.141 0.659) 0.674 2.644 ( 0.000 -0.737 -0.301) 0.797 2.644 ( 0.000 -0.737 0.301) 0.797 2.679 ( 0.000 0.063 -0.082) 0.103 2.679 ( 0.000 0.063 0.082) 0.103 2.790 ( 0.000 0.412 -0.075) 0.419 2.790 ( 0.000 0.412 0.075) 0.419 3.321 ( 0.000 0.151 -0.096) 0.179 3.321 ( 0.000 0.151 0.096) 0.179 3.325 ( 0.000 -0.460 -0.663) 0.807 3.325 ( 0.000 -0.460 0.663) 0.807 5.166 ( 0.000 0.182 -0.081) 0.200 5.166 ( 0.000 0.182 0.081) 0.200 5.202 ( 0.000 0.365 -0.126) 0.386 5.202 ( 0.000 0.365 0.126) 0.386 5.217 ( 0.000 0.013 -0.199) 0.200 5.217 ( 0.000 0.013 0.199) 0.200 5.248 ( 0.000 -0.198 -0.235) 0.307 5.248 ( 0.000 -0.198 0.235) 0.307 5.870 ( 0.000 0.852 -1.057) 1.358 5.870 ( 0.000 0.852 1.057) 1.358 5.890 ( 0.000 0.273 -0.350) 0.443 5.890 ( 0.000 0.273 0.350) 0.443 6.295 ( 0.000 -0.033 -0.001) 0.033 6.295 ( 0.000 -0.033 0.001) 0.033 6.371 ( 0.000 -0.339 -0.357) 0.492 6.371 ( 0.000 -0.339 0.357) 0.492 7.264 ( 0.000 0.113 -0.052) 0.125 7.264 ( 0.000 0.113 0.052) 0.125 7.294 ( 0.000 -0.524 -0.799) 0.956 7.294 ( 0.000 -0.524 0.799) 0.956 ======================= Grid point 72 (26/27) ======================= q-point: ( 0.20 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 4.524 2.372 -2.334) 5.616 0.552 ( 4.524 2.372 2.334) 5.616 0.593 ( 2.047 0.909 -1.734) 2.832 0.593 ( 2.047 0.909 1.734) 2.832 0.686 ( 1.182 4.224 -0.466) 4.411 0.686 ( 1.182 4.224 0.466) 4.411 0.740 ( 0.172 0.026 -1.248) 1.260 0.740 ( 0.172 0.026 1.248) 1.260 0.810 ( 2.130 -1.673 -1.661) 3.177 0.810 ( 2.130 -1.673 1.661) 3.177 0.827 ( -0.094 -0.583 -3.247) 3.300 0.827 ( -0.094 -0.583 3.247) 3.300 0.881 ( 1.457 -0.804 -0.999) 1.941 0.881 ( 1.457 -0.804 0.999) 1.941 0.933 ( -0.852 -0.529 -0.328) 1.055 0.933 ( -0.852 -0.529 0.328) 1.055 0.981 ( 2.968 0.034 -1.135) 3.178 0.981 ( 2.968 0.034 1.135) 3.178 1.047 ( -0.088 4.080 -1.846) 4.479 1.047 ( -0.088 4.080 1.846) 4.479 1.086 ( -0.033 0.623 -0.590) 0.859 1.086 ( -0.033 0.623 0.590) 0.859 1.100 ( 1.101 0.093 -1.291) 1.699 1.100 ( 1.101 0.093 1.291) 1.699 1.143 ( 1.609 4.544 -0.601) 4.858 1.143 ( 1.609 4.544 0.601) 4.858 1.187 ( -0.439 0.854 -2.133) 2.339 1.187 ( -0.439 0.854 2.133) 2.339 1.219 ( 1.055 -1.598 -2.066) 2.817 1.219 ( 1.055 -1.598 2.066) 2.817 1.287 ( -0.012 -1.594 -0.981) 1.872 1.287 ( -0.012 -1.594 0.981) 1.872 1.321 ( -0.739 2.919 -0.741) 3.100 1.321 ( -0.739 2.919 0.741) 3.100 1.366 ( 0.507 0.310 -0.908) 1.086 1.366 ( 0.507 0.310 0.908) 1.086 1.397 ( 2.020 2.224 -0.778) 3.103 1.397 ( 2.020 2.224 0.778) 3.103 1.461 ( 2.749 -0.890 -0.122) 2.892 1.461 ( 2.749 -0.890 0.122) 2.892 1.500 ( 0.714 0.112 -1.172) 1.377 1.500 ( 0.714 0.112 1.172) 1.377 1.532 ( -1.631 -0.240 -2.189) 2.740 1.532 ( -1.631 -0.240 2.189) 2.740 1.562 ( 1.053 0.343 -2.326) 2.576 1.562 ( 1.053 0.343 2.326) 2.576 1.609 ( -0.197 0.680 -0.957) 1.191 1.609 ( -0.197 0.680 0.957) 1.191 1.630 ( -0.395 -0.519 -0.277) 0.708 1.630 ( -0.395 -0.519 0.277) 0.708 1.691 ( -0.658 -0.985 -0.959) 1.524 1.691 ( -0.658 -0.985 0.959) 1.524 1.747 ( 0.694 1.611 -1.342) 2.209 1.747 ( 0.694 1.611 1.342) 2.209 1.763 ( 0.226 -0.146 -0.488) 0.557 1.763 ( 0.226 -0.146 0.488) 0.557 1.795 ( -0.659 -0.239 -0.309) 0.766 1.795 ( -0.659 -0.239 0.309) 0.766 1.819 ( -0.397 -0.123 -0.970) 1.056 1.819 ( -0.397 -0.123 0.970) 1.056 1.857 ( -1.462 -0.846 -0.715) 1.834 1.857 ( -1.462 -0.846 0.715) 1.834 1.890 ( -0.735 -1.862 -0.765) 2.143 1.890 ( -0.735 -1.862 0.765) 2.143 1.958 ( -2.528 -0.324 -0.481) 2.593 1.958 ( -2.528 -0.324 0.481) 2.593 1.984 ( -1.480 0.512 -0.635) 1.690 1.984 ( -1.480 0.512 0.635) 1.690 2.013 ( -1.467 0.524 -0.433) 1.616 2.013 ( -1.467 0.524 0.433) 1.616 2.055 ( -1.186 -0.747 -0.601) 1.525 2.055 ( -1.186 -0.747 0.601) 1.525 2.083 ( -1.192 -2.337 -1.353) 2.952 2.083 ( -1.192 -2.337 1.353) 2.952 2.123 ( 1.719 -2.259 -1.327) 3.133 2.123 ( 1.719 -2.259 1.327) 3.133 2.210 ( -3.386 0.479 -0.742) 3.499 2.210 ( -3.386 0.479 0.742) 3.499 2.232 ( 1.573 0.175 -0.139) 1.589 2.232 ( 1.573 0.175 0.139) 1.589 2.294 ( 1.017 -0.860 -0.991) 1.660 2.294 ( 1.017 -0.860 0.991) 1.660 2.358 ( -1.965 -0.138 -0.363) 2.003 2.358 ( -1.965 -0.138 0.363) 2.003 2.438 ( 1.325 0.475 -0.289) 1.437 2.438 ( 1.325 0.475 0.289) 1.437 2.471 ( 2.707 -0.717 -1.079) 3.001 2.471 ( 2.707 -0.717 1.079) 3.001 2.613 ( -0.566 0.082 -0.557) 0.798 2.613 ( -0.566 0.082 0.557) 0.798 2.634 ( -0.774 -0.431 -0.544) 1.040 2.634 ( -0.774 -0.431 0.544) 1.040 2.675 ( -0.042 0.328 -0.244) 0.411 2.675 ( -0.042 0.328 0.244) 0.411 2.783 ( -0.942 0.022 -0.298) 0.988 2.783 ( -0.942 0.022 0.298) 0.988 3.320 ( -0.104 0.163 -0.094) 0.215 3.320 ( -0.104 0.163 0.094) 0.215 3.324 ( -0.138 -0.390 -0.578) 0.711 3.324 ( -0.138 -0.390 0.578) 0.711 5.171 ( 0.434 0.326 -0.094) 0.551 5.171 ( 0.434 0.326 0.094) 0.551 5.201 ( -0.088 0.237 -0.162) 0.300 5.201 ( -0.088 0.237 0.162) 0.300 5.219 ( 0.237 0.005 -0.159) 0.286 5.219 ( 0.237 0.005 0.159) 0.286 5.244 ( -0.366 -0.325 -0.222) 0.537 5.244 ( -0.366 -0.325 0.222) 0.537 5.866 ( -0.375 1.111 -0.893) 1.474 5.866 ( -0.375 1.111 0.893) 1.474 5.884 ( -0.425 -0.086 -0.509) 0.669 5.884 ( -0.425 -0.086 0.509) 0.669 6.306 ( 0.903 0.035 -0.197) 0.925 6.306 ( 0.903 0.035 0.197) 0.925 6.365 ( -0.545 -0.318 -0.401) 0.747 6.365 ( -0.545 -0.318 0.401) 0.747 7.265 ( 0.103 0.085 -0.105) 0.170 7.265 ( 0.103 0.085 0.105) 0.170 7.288 ( -0.449 -0.396 -0.703) 0.924 7.288 ( -0.449 -0.396 0.703) 0.924 ======================= Grid point 74 (27/27) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 1.304 3.019 -1.253) 3.520 0.609 ( 1.304 3.019 1.253) 3.520 0.631 ( 0.617 0.927 -0.841) 1.395 0.631 ( 0.617 0.927 0.841) 1.395 0.716 ( 0.858 3.193 -0.969) 3.445 0.716 ( 0.858 3.193 0.969) 3.445 0.754 ( 1.441 -0.098 -0.410) 1.502 0.754 ( 1.441 -0.098 0.410) 1.502 0.819 ( 0.282 -0.204 -2.559) 2.582 0.819 ( 0.282 -0.204 2.559) 2.582 0.837 ( 0.002 -1.456 -2.223) 2.657 0.837 ( 0.002 -1.456 2.223) 2.657 0.897 ( -0.003 -0.319 -0.523) 0.613 0.897 ( -0.003 -0.319 0.523) 0.613 0.919 ( -0.775 -2.513 -0.938) 2.792 0.919 ( -0.775 -2.513 0.938) 2.792 1.030 ( 0.789 1.165 -0.890) 1.664 1.030 ( 0.789 1.165 0.890) 1.664 1.038 ( -0.240 1.754 -0.783) 1.936 1.038 ( -0.240 1.754 0.783) 1.936 1.086 ( 0.055 2.049 -0.155) 2.056 1.086 ( 0.055 2.049 0.155) 2.056 1.119 ( -0.330 -0.392 -0.427) 0.667 1.119 ( -0.330 -0.392 0.427) 0.667 1.178 ( 2.271 2.544 -0.109) 3.412 1.178 ( 2.271 2.544 0.109) 3.412 1.205 ( 0.980 2.021 -0.883) 2.413 1.205 ( 0.980 2.021 0.883) 2.413 1.272 ( 2.644 -0.787 -1.115) 2.976 1.272 ( 2.644 -0.787 1.115) 2.976 1.281 ( -0.493 0.259 -0.904) 1.062 1.281 ( -0.493 0.259 0.904) 1.062 1.325 ( 1.584 1.193 -0.277) 2.003 1.325 ( 1.584 1.193 0.277) 2.003 1.371 ( 0.229 -2.375 -0.361) 2.413 1.371 ( 0.229 -2.375 0.361) 2.413 1.454 ( 1.676 3.984 -1.111) 4.463 1.454 ( 1.676 3.984 1.111) 4.463 1.497 ( -0.308 1.299 -1.389) 1.927 1.497 ( -0.308 1.299 1.389) 1.927 1.516 ( 2.134 0.855 -0.880) 2.462 1.516 ( 2.134 0.855 0.880) 2.462 1.525 ( 1.052 -1.681 -0.356) 2.015 1.525 ( 1.052 -1.681 0.356) 2.015 1.577 ( -0.899 -0.593 -0.214) 1.098 1.577 ( -0.899 -0.593 0.214) 1.098 1.596 ( -0.945 0.404 -0.461) 1.126 1.596 ( -0.945 0.404 0.461) 1.126 1.641 ( 1.295 1.549 -0.533) 2.088 1.641 ( 1.295 1.549 0.533) 2.088 1.665 ( 0.433 -0.893 -1.360) 1.684 1.665 ( 0.433 -0.893 1.360) 1.684 1.718 ( -3.157 2.425 -0.781) 4.057 1.718 ( -3.157 2.425 0.781) 4.057 1.763 ( -2.425 -1.343 -0.398) 2.801 1.763 ( -2.425 -1.343 0.398) 2.801 1.780 ( -0.579 1.964 -0.717) 2.170 1.780 ( -0.579 1.964 0.717) 2.170 1.819 ( 2.014 0.427 -0.650) 2.159 1.819 ( 2.014 0.427 0.650) 2.159 1.842 ( 0.093 -0.086 -1.118) 1.125 1.842 ( 0.093 -0.086 1.118) 1.125 1.857 ( -2.401 -0.412 -0.465) 2.480 1.857 ( -2.401 -0.412 0.465) 2.480 1.906 ( -1.533 1.072 -0.500) 1.936 1.906 ( -1.533 1.072 0.500) 1.936 1.971 ( 0.474 -3.493 -0.267) 3.535 1.971 ( 0.474 -3.493 0.267) 3.535 2.012 ( 1.146 -1.036 -0.250) 1.565 2.012 ( 1.146 -1.036 0.250) 1.565 2.043 ( 0.144 -1.368 -0.206) 1.391 2.043 ( 0.144 -1.368 0.206) 1.391 2.059 ( -0.889 -2.482 -0.673) 2.721 2.059 ( -0.889 -2.482 0.673) 2.721 2.094 ( -4.298 -2.165 -1.259) 4.975 2.094 ( -4.298 -2.165 1.259) 4.975 2.187 ( 1.758 0.808 -0.675) 2.049 2.187 ( 1.758 0.808 0.675) 2.049 2.257 ( -0.335 -0.679 -1.166) 1.390 2.257 ( -0.335 -0.679 1.166) 1.390 2.291 ( -1.786 -0.133 -2.017) 2.697 2.291 ( -1.786 -0.133 2.017) 2.697 2.306 ( -0.178 -1.196 -1.192) 1.698 2.306 ( -0.178 -1.196 1.192) 1.698 2.485 ( 2.239 0.658 -0.460) 2.378 2.485 ( 2.239 0.658 0.460) 2.378 2.520 ( 0.593 -0.404 -0.203) 0.745 2.520 ( 0.593 -0.404 0.203) 0.745 2.605 ( 0.251 0.082 -0.452) 0.524 2.605 ( 0.251 0.082 0.452) 0.524 2.620 ( -0.524 -0.122 -0.672) 0.861 2.620 ( -0.524 -0.122 0.672) 0.861 2.689 ( 1.448 0.621 -0.267) 1.597 2.689 ( 1.448 0.621 0.267) 1.597 2.747 ( -2.232 -0.703 -0.451) 2.383 2.747 ( -2.232 -0.703 0.451) 2.383 3.318 ( -0.021 0.106 -0.024) 0.110 3.318 ( -0.021 0.106 0.024) 0.110 3.321 ( -0.136 -0.193 -0.301) 0.383 3.321 ( -0.136 -0.193 0.301) 0.383 5.180 ( 0.314 0.807 -0.078) 0.869 5.180 ( 0.314 0.807 0.078) 0.869 5.197 ( -0.220 -0.099 -0.135) 0.276 5.197 ( -0.220 -0.099 0.135) 0.276 5.226 ( 0.343 -0.048 -0.141) 0.374 5.226 ( 0.343 -0.048 0.141) 0.374 5.236 ( -0.317 -0.573 -0.172) 0.677 5.236 ( -0.317 -0.573 0.172) 0.677 5.859 ( -0.213 1.376 -0.309) 1.426 5.859 ( -0.213 1.376 0.309) 1.426 5.877 ( -0.194 -0.533 -0.225) 0.610 5.877 ( -0.194 -0.533 0.225) 0.610 6.327 ( 0.876 0.320 -0.257) 0.967 6.327 ( 0.876 0.320 0.257) 0.967 6.351 ( -0.713 -0.465 -0.341) 0.917 6.351 ( -0.713 -0.465 0.341) 0.917 7.269 ( 0.277 0.020 -0.230) 0.361 7.269 ( 0.277 0.020 0.230) 0.361 7.278 ( -0.477 -0.211 -0.455) 0.692 7.278 ( -0.477 -0.211 0.455) 0.692 =================== 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 3/12000 10.0 1.385 1.853 1.487 0.000 0.000 0.000 3/12000 20.0 0.433 0.553 0.439 0.000 0.000 0.000 3/12000 30.0 0.261 0.323 0.252 0.000 0.000 0.000 3/12000 40.0 0.191 0.231 0.178 0.000 0.000 0.000 3/12000 50.0 0.152 0.181 0.139 0.000 0.000 0.000 3/12000 60.0 0.126 0.149 0.114 0.000 0.000 0.000 3/12000 70.0 0.108 0.127 0.097 0.000 0.000 0.000 3/12000 80.0 0.095 0.110 0.085 0.000 0.000 0.000 3/12000 90.0 0.084 0.098 0.075 0.000 0.000 0.000 3/12000 100.0 0.076 0.088 0.067 0.000 0.000 0.000 3/12000 110.0 0.069 0.080 0.061 0.000 0.000 0.000 3/12000 120.0 0.063 0.073 0.056 0.000 0.000 0.000 3/12000 130.0 0.058 0.067 0.052 0.000 0.000 0.000 3/12000 140.0 0.054 0.063 0.048 0.000 0.000 0.000 3/12000 150.0 0.051 0.058 0.045 0.000 0.000 0.000 3/12000 160.0 0.047 0.055 0.042 0.000 0.000 0.000 3/12000 170.0 0.045 0.052 0.039 0.000 0.000 0.000 3/12000 180.0 0.042 0.049 0.037 0.000 0.000 0.000 3/12000 190.0 0.040 0.046 0.035 0.000 0.000 0.000 3/12000 200.0 0.038 0.044 0.033 0.000 0.000 0.000 3/12000 210.0 0.036 0.042 0.032 0.000 0.000 0.000 3/12000 220.0 0.034 0.040 0.030 0.000 0.000 0.000 3/12000 230.0 0.033 0.038 0.029 0.000 0.000 0.000 3/12000 240.0 0.032 0.036 0.028 0.000 0.000 0.000 3/12000 250.0 0.030 0.035 0.027 0.000 0.000 0.000 3/12000 260.0 0.029 0.034 0.026 0.000 0.000 0.000 3/12000 270.0 0.028 0.032 0.025 0.000 0.000 0.000 3/12000 280.0 0.027 0.031 0.024 0.000 0.000 0.000 3/12000 290.0 0.026 0.030 0.023 0.000 0.000 0.000 3/12000 300.0 0.025 0.029 0.022 0.000 0.000 0.000 3/12000 310.0 0.024 0.028 0.022 0.000 0.000 0.000 3/12000 320.0 0.024 0.027 0.021 0.000 0.000 0.000 3/12000 330.0 0.023 0.027 0.020 0.000 0.000 0.000 3/12000 340.0 0.022 0.026 0.020 0.000 0.000 0.000 3/12000 350.0 0.022 0.025 0.019 0.000 0.000 0.000 3/12000 360.0 0.021 0.024 0.019 0.000 0.000 0.000 3/12000 370.0 0.021 0.024 0.018 0.000 0.000 0.000 3/12000 380.0 0.020 0.023 0.018 0.000 0.000 0.000 3/12000 390.0 0.019 0.022 0.017 0.000 0.000 0.000 3/12000 400.0 0.019 0.022 0.017 0.000 0.000 0.000 3/12000 410.0 0.019 0.021 0.016 0.000 0.000 0.000 3/12000 420.0 0.018 0.021 0.016 0.000 0.000 0.000 3/12000 430.0 0.018 0.020 0.016 0.000 0.000 0.000 3/12000 440.0 0.017 0.020 0.015 0.000 0.000 0.000 3/12000 450.0 0.017 0.019 0.015 0.000 0.000 0.000 3/12000 460.0 0.016 0.019 0.015 0.000 0.000 0.000 3/12000 470.0 0.016 0.019 0.014 0.000 0.000 0.000 3/12000 480.0 0.016 0.018 0.014 0.000 0.000 0.000 3/12000 490.0 0.015 0.018 0.014 0.000 0.000 0.000 3/12000 500.0 0.015 0.017 0.013 0.000 0.000 0.000 3/12000 510.0 0.015 0.017 0.013 0.000 0.000 0.000 3/12000 520.0 0.015 0.017 0.013 0.000 0.000 0.000 3/12000 530.0 0.014 0.017 0.013 0.000 0.000 0.000 3/12000 540.0 0.014 0.016 0.012 0.000 0.000 0.000 3/12000 550.0 0.014 0.016 0.012 0.000 0.000 0.000 3/12000 560.0 0.014 0.016 0.012 0.000 0.000 0.000 3/12000 570.0 0.013 0.015 0.012 0.000 0.000 0.000 3/12000 580.0 0.013 0.015 0.012 0.000 0.000 0.000 3/12000 590.0 0.013 0.015 0.011 0.000 0.000 0.000 3/12000 600.0 0.013 0.015 0.011 0.000 0.000 0.000 3/12000 610.0 0.012 0.014 0.011 0.000 0.000 0.000 3/12000 620.0 0.012 0.014 0.011 0.000 0.000 0.000 3/12000 630.0 0.012 0.014 0.011 0.000 0.000 0.000 3/12000 640.0 0.012 0.014 0.010 0.000 0.000 0.000 3/12000 650.0 0.012 0.013 0.010 0.000 0.000 0.000 3/12000 660.0 0.012 0.013 0.010 0.000 0.000 0.000 3/12000 670.0 0.011 0.013 0.010 0.000 0.000 0.000 3/12000 680.0 0.011 0.013 0.010 0.000 0.000 0.000 3/12000 690.0 0.011 0.013 0.010 0.000 0.000 0.000 3/12000 700.0 0.011 0.012 0.010 0.000 0.000 0.000 3/12000 710.0 0.011 0.012 0.009 0.000 0.000 0.000 3/12000 720.0 0.011 0.012 0.009 0.000 0.000 0.000 3/12000 730.0 0.010 0.012 0.009 0.000 0.000 0.000 3/12000 740.0 0.010 0.012 0.009 0.000 0.000 0.000 3/12000 750.0 0.010 0.012 0.009 0.000 0.000 0.000 3/12000 760.0 0.010 0.012 0.009 0.000 0.000 0.000 3/12000 770.0 0.010 0.011 0.009 0.000 0.000 0.000 3/12000 780.0 0.010 0.011 0.009 0.000 0.000 0.000 3/12000 790.0 0.010 0.011 0.008 0.000 0.000 0.000 3/12000 800.0 0.009 0.011 0.008 0.000 0.000 0.000 3/12000 810.0 0.009 0.011 0.008 0.000 0.000 0.000 3/12000 820.0 0.009 0.011 0.008 0.000 0.000 0.000 3/12000 830.0 0.009 0.011 0.008 0.000 0.000 0.000 3/12000 840.0 0.009 0.010 0.008 0.000 0.000 0.000 3/12000 850.0 0.009 0.010 0.008 0.000 0.000 0.000 3/12000 860.0 0.009 0.010 0.008 0.000 0.000 0.000 3/12000 870.0 0.009 0.010 0.008 0.000 0.000 0.000 3/12000 880.0 0.009 0.010 0.008 0.000 0.000 0.000 3/12000 890.0 0.009 0.010 0.008 0.000 0.000 0.000 3/12000 900.0 0.008 0.010 0.007 0.000 0.000 0.000 3/12000 910.0 0.008 0.010 0.007 0.000 0.000 0.000 3/12000 920.0 0.008 0.010 0.007 0.000 0.000 0.000 3/12000 930.0 0.008 0.009 0.007 0.000 0.000 0.000 3/12000 940.0 0.008 0.009 0.007 0.000 0.000 0.000 3/12000 950.0 0.008 0.009 0.007 0.000 0.000 0.000 3/12000 960.0 0.008 0.009 0.007 0.000 0.000 0.000 3/12000 970.0 0.008 0.009 0.007 0.000 0.000 0.000 3/12000 980.0 0.008 0.009 0.007 0.000 0.000 0.000 3/12000 990.0 0.008 0.009 0.007 0.000 0.000 0.000 3/12000 1000.0 0.008 0.009 0.007 0.000 0.000 0.000 3/12000 Thermal conductivity related properties were written into "kappa-m554.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:05:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|