----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:50:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.913722200039647 0.000000000000000 0.000000000000000 b -3.456861100019823 5.987459059942773 0.000000000000000 c 0.000000000000000 0.000000000000000 10.033285810000001 Atomic positions (fractional): *1 O 0.03351454871880 0.78791623919091 0.61244821521655 15.999 2 O 0.78791623919091 0.75440169047211 0.11244821521655 15.999 3 O 0.24559830952789 0.03351454871880 0.11244821521655 15.999 4 O 0.75440169047211 0.96648545128120 0.61244821521655 15.999 5 O 0.21208376080909 0.24559830952789 0.61244821521655 15.999 6 O 0.96648545128120 0.21208376080909 0.11244821521655 15.999 7 O 0.96648545128120 0.21208376080909 0.38755178478345 15.999 8 O 0.21208376080909 0.24559830952789 0.88755178478345 15.999 9 O 0.75440169047211 0.96648545128120 0.88755178478345 15.999 10 O 0.24559830952789 0.03351454871880 0.38755178478345 15.999 11 O 0.78791623919091 0.75440169047211 0.38755178478345 15.999 12 O 0.03351454871880 0.78791623919091 0.88755178478345 15.999 *13 O 0.41232178479968 0.91714470716547 0.75000000000000 15.999 14 O 0.91714470716547 0.50482292236579 0.25000000000000 15.999 15 O 0.49517707763421 0.41232178479968 0.25000000000000 15.999 16 O 0.50482292236579 0.58767821520032 0.75000000000000 15.999 17 O 0.08285529283453 0.49517707763421 0.75000000000000 15.999 18 O 0.58767821520032 0.08285529283453 0.25000000000000 15.999 *19 Si 0.86340453402541 0.24082787992599 0.25000000000000 28.085 20 Si 0.24082787992599 0.37742334590057 0.75000000000000 28.085 21 Si 0.62257665409943 0.86340453402541 0.75000000000000 28.085 22 Si 0.37742334590057 0.13659546597459 0.25000000000000 28.085 23 Si 0.75917212007401 0.62257665409943 0.25000000000000 28.085 24 Si 0.13659546597459 0.75917212007401 0.75000000000000 28.085 *25 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 26 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *27 Rb 0.66666666666667 0.33333333333333 0.55773865326845 85.468 28 Rb 0.33333333333333 0.66666666666667 0.05773865326845 85.468 29 Rb 0.33333333333333 0.66666666666667 0.44226134673155 85.468 30 Rb 0.66666666666667 0.33333333333333 0.94226134673155 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.913722200039647 0.000000000000000 0.000000000000000 b -3.456861100019823 5.987459059942773 0.000000000000000 c 0.000000000000000 0.000000000000000 10.033285810000001 Atomic positions (fractional): *1 O 0.03351454871880 0.78791623919091 0.61244821521655 15.999 > 1 2 O 0.78791623919091 0.75440169047211 0.11244821521655 15.999 > 2 3 O 0.24559830952789 0.03351454871880 0.11244821521655 15.999 > 3 4 O 0.75440169047211 0.96648545128120 0.61244821521655 15.999 > 4 5 O 0.21208376080909 0.24559830952789 0.61244821521655 15.999 > 5 6 O 0.96648545128120 0.21208376080909 0.11244821521655 15.999 > 6 7 O 0.96648545128120 0.21208376080909 0.38755178478345 15.999 > 7 8 O 0.21208376080909 0.24559830952789 0.88755178478345 15.999 > 8 9 O 0.75440169047211 0.96648545128120 0.88755178478345 15.999 > 9 10 O 0.24559830952789 0.03351454871880 0.38755178478345 15.999 > 10 11 O 0.78791623919091 0.75440169047211 0.38755178478345 15.999 > 11 12 O 0.03351454871880 0.78791623919091 0.88755178478345 15.999 > 12 *13 O 0.41232178479968 0.91714470716547 0.75000000000000 15.999 > 13 14 O 0.91714470716547 0.50482292236579 0.25000000000000 15.999 > 14 15 O 0.49517707763421 0.41232178479968 0.25000000000000 15.999 > 15 16 O 0.50482292236579 0.58767821520032 0.75000000000000 15.999 > 16 17 O 0.08285529283453 0.49517707763421 0.75000000000000 15.999 > 17 18 O 0.58767821520032 0.08285529283453 0.25000000000000 15.999 > 18 *19 Si 0.86340453402541 0.24082787992599 0.25000000000000 28.085 > 19 20 Si 0.24082787992599 0.37742334590057 0.75000000000000 28.085 > 20 21 Si 0.62257665409943 0.86340453402541 0.75000000000000 28.085 > 21 22 Si 0.37742334590057 0.13659546597459 0.25000000000000 28.085 > 22 23 Si 0.75917212007401 0.62257665409943 0.25000000000000 28.085 > 23 24 Si 0.13659546597459 0.75917212007401 0.75000000000000 28.085 > 24 *25 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 25 26 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 26 *27 Rb 0.66666666666667 0.33333333333333 0.55773865326845 85.468 > 27 28 Rb 0.33333333333333 0.66666666666667 0.05773865326845 85.468 > 28 29 Rb 0.33333333333333 0.66666666666667 0.44226134673155 85.468 > 29 30 Rb 0.66666666666667 0.33333333333333 0.94226134673155 85.468 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.827444400079294 0.000000000000000 0.000000000000000 b -6.913722200039646 11.974918119885546 0.000000000000000 c 0.000000000000000 0.000000000000000 10.033285810000001 Atomic positions (fractional): *1 O 0.01675727435940 0.39395811959545 0.61244821521655 15.999 > 1 2 O 0.51675727435940 0.39395811959545 0.61244821521655 15.999 > 1 3 O 0.01675727435940 0.89395811959545 0.61244821521655 15.999 > 1 4 O 0.51675727435940 0.89395811959545 0.61244821521655 15.999 > 1 5 O 0.39395811959545 0.37720084523605 0.11244821521655 15.999 > 2 6 O 0.89395811959545 0.37720084523605 0.11244821521655 15.999 > 2 7 O 0.39395811959545 0.87720084523605 0.11244821521655 15.999 > 2 8 O 0.89395811959545 0.87720084523605 0.11244821521655 15.999 > 2 9 O 0.12279915476395 0.01675727435940 0.11244821521655 15.999 > 3 10 O 0.62279915476395 0.01675727435940 0.11244821521655 15.999 > 3 11 O 0.12279915476395 0.51675727435940 0.11244821521655 15.999 > 3 12 O 0.62279915476395 0.51675727435940 0.11244821521655 15.999 > 3 13 O 0.37720084523605 0.48324272564060 0.61244821521655 15.999 > 4 14 O 0.87720084523605 0.48324272564060 0.61244821521655 15.999 > 4 15 O 0.37720084523605 0.98324272564060 0.61244821521655 15.999 > 4 16 O 0.87720084523605 0.98324272564060 0.61244821521655 15.999 > 4 17 O 0.10604188040455 0.12279915476395 0.61244821521655 15.999 > 5 18 O 0.60604188040455 0.12279915476395 0.61244821521655 15.999 > 5 19 O 0.10604188040455 0.62279915476395 0.61244821521655 15.999 > 5 20 O 0.60604188040455 0.62279915476395 0.61244821521655 15.999 > 5 21 O 0.48324272564060 0.10604188040455 0.11244821521655 15.999 > 6 22 O 0.98324272564060 0.10604188040455 0.11244821521655 15.999 > 6 23 O 0.48324272564060 0.60604188040455 0.11244821521655 15.999 > 6 24 O 0.98324272564060 0.60604188040455 0.11244821521655 15.999 > 6 25 O 0.48324272564060 0.10604188040455 0.38755178478345 15.999 > 7 26 O 0.98324272564060 0.10604188040455 0.38755178478345 15.999 > 7 27 O 0.48324272564060 0.60604188040455 0.38755178478345 15.999 > 7 28 O 0.98324272564060 0.60604188040455 0.38755178478345 15.999 > 7 29 O 0.10604188040455 0.12279915476395 0.88755178478345 15.999 > 8 30 O 0.60604188040455 0.12279915476395 0.88755178478345 15.999 > 8 31 O 0.10604188040455 0.62279915476395 0.88755178478345 15.999 > 8 32 O 0.60604188040455 0.62279915476395 0.88755178478345 15.999 > 8 33 O 0.37720084523605 0.48324272564060 0.88755178478345 15.999 > 9 34 O 0.87720084523605 0.48324272564060 0.88755178478345 15.999 > 9 35 O 0.37720084523605 0.98324272564060 0.88755178478345 15.999 > 9 36 O 0.87720084523605 0.98324272564060 0.88755178478345 15.999 > 9 37 O 0.12279915476395 0.01675727435940 0.38755178478345 15.999 > 10 38 O 0.62279915476395 0.01675727435940 0.38755178478345 15.999 > 10 39 O 0.12279915476395 0.51675727435940 0.38755178478345 15.999 > 10 40 O 0.62279915476395 0.51675727435940 0.38755178478345 15.999 > 10 41 O 0.39395811959545 0.37720084523605 0.38755178478345 15.999 > 11 42 O 0.89395811959545 0.37720084523605 0.38755178478345 15.999 > 11 43 O 0.39395811959545 0.87720084523605 0.38755178478345 15.999 > 11 44 O 0.89395811959545 0.87720084523605 0.38755178478345 15.999 > 11 45 O 0.01675727435940 0.39395811959545 0.88755178478345 15.999 > 12 46 O 0.51675727435940 0.39395811959545 0.88755178478345 15.999 > 12 47 O 0.01675727435940 0.89395811959545 0.88755178478345 15.999 > 12 48 O 0.51675727435940 0.89395811959545 0.88755178478345 15.999 > 12 *49 O 0.20616089239984 0.45857235358274 0.75000000000000 15.999 > 13 50 O 0.70616089239984 0.45857235358274 0.75000000000000 15.999 > 13 51 O 0.20616089239984 0.95857235358274 0.75000000000000 15.999 > 13 52 O 0.70616089239984 0.95857235358274 0.75000000000000 15.999 > 13 53 O 0.45857235358274 0.25241146118290 0.25000000000000 15.999 > 14 54 O 0.95857235358274 0.25241146118290 0.25000000000000 15.999 > 14 55 O 0.45857235358274 0.75241146118290 0.25000000000000 15.999 > 14 56 O 0.95857235358274 0.75241146118290 0.25000000000000 15.999 > 14 57 O 0.24758853881710 0.20616089239984 0.25000000000000 15.999 > 15 58 O 0.74758853881710 0.20616089239984 0.25000000000000 15.999 > 15 59 O 0.24758853881710 0.70616089239984 0.25000000000000 15.999 > 15 60 O 0.74758853881710 0.70616089239984 0.25000000000000 15.999 > 15 61 O 0.25241146118290 0.29383910760016 0.75000000000000 15.999 > 16 62 O 0.75241146118290 0.29383910760016 0.75000000000000 15.999 > 16 63 O 0.25241146118290 0.79383910760016 0.75000000000000 15.999 > 16 64 O 0.75241146118290 0.79383910760016 0.75000000000000 15.999 > 16 65 O 0.04142764641726 0.24758853881710 0.75000000000000 15.999 > 17 66 O 0.54142764641726 0.24758853881710 0.75000000000000 15.999 > 17 67 O 0.04142764641726 0.74758853881710 0.75000000000000 15.999 > 17 68 O 0.54142764641726 0.74758853881710 0.75000000000000 15.999 > 17 69 O 0.29383910760016 0.04142764641726 0.25000000000000 15.999 > 18 70 O 0.79383910760016 0.04142764641726 0.25000000000000 15.999 > 18 71 O 0.29383910760016 0.54142764641726 0.25000000000000 15.999 > 18 72 O 0.79383910760016 0.54142764641726 0.25000000000000 15.999 > 18 *73 Si 0.43170226701271 0.12041393996299 0.25000000000000 28.085 > 19 74 Si 0.93170226701271 0.12041393996299 0.25000000000000 28.085 > 19 75 Si 0.43170226701271 0.62041393996299 0.25000000000000 28.085 > 19 76 Si 0.93170226701271 0.62041393996299 0.25000000000000 28.085 > 19 77 Si 0.12041393996299 0.18871167295029 0.75000000000000 28.085 > 20 78 Si 0.62041393996299 0.18871167295029 0.75000000000000 28.085 > 20 79 Si 0.12041393996299 0.68871167295029 0.75000000000000 28.085 > 20 80 Si 0.62041393996299 0.68871167295029 0.75000000000000 28.085 > 20 81 Si 0.31128832704971 0.43170226701271 0.75000000000000 28.085 > 21 82 Si 0.81128832704971 0.43170226701271 0.75000000000000 28.085 > 21 83 Si 0.31128832704971 0.93170226701271 0.75000000000000 28.085 > 21 84 Si 0.81128832704971 0.93170226701271 0.75000000000000 28.085 > 21 85 Si 0.18871167295029 0.06829773298729 0.25000000000000 28.085 > 22 86 Si 0.68871167295029 0.06829773298729 0.25000000000000 28.085 > 22 87 Si 0.18871167295029 0.56829773298729 0.25000000000000 28.085 > 22 88 Si 0.68871167295029 0.56829773298729 0.25000000000000 28.085 > 22 89 Si 0.37958606003701 0.31128832704971 0.25000000000000 28.085 > 23 90 Si 0.87958606003701 0.31128832704971 0.25000000000000 28.085 > 23 91 Si 0.37958606003701 0.81128832704971 0.25000000000000 28.085 > 23 92 Si 0.87958606003701 0.81128832704971 0.25000000000000 28.085 > 23 93 Si 0.06829773298729 0.37958606003701 0.75000000000000 28.085 > 24 94 Si 0.56829773298729 0.37958606003701 0.75000000000000 28.085 > 24 95 Si 0.06829773298729 0.87958606003701 0.75000000000000 28.085 > 24 96 Si 0.56829773298729 0.87958606003701 0.75000000000000 28.085 > 24 *97 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 25 98 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 25 99 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 25 100 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 25 101 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 26 102 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 26 103 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 26 104 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 26 *105 Rb 0.33333333333333 0.16666666666667 0.55773865326845 85.468 > 27 106 Rb 0.83333333333333 0.16666666666667 0.55773865326845 85.468 > 27 107 Rb 0.33333333333333 0.66666666666667 0.55773865326845 85.468 > 27 108 Rb 0.83333333333333 0.66666666666667 0.55773865326845 85.468 > 27 109 Rb 0.16666666666667 0.33333333333333 0.05773865326845 85.468 > 28 110 Rb 0.66666666666667 0.33333333333333 0.05773865326845 85.468 > 28 111 Rb 0.16666666666667 0.83333333333333 0.05773865326845 85.468 > 28 112 Rb 0.66666666666667 0.83333333333333 0.05773865326845 85.468 > 28 113 Rb 0.16666666666667 0.33333333333333 0.44226134673155 85.468 > 29 114 Rb 0.66666666666667 0.33333333333333 0.44226134673155 85.468 > 29 115 Rb 0.16666666666667 0.83333333333333 0.44226134673155 85.468 > 29 116 Rb 0.66666666666667 0.83333333333333 0.44226134673155 85.468 > 29 117 Rb 0.33333333333333 0.16666666666667 0.94226134673155 85.468 > 30 118 Rb 0.83333333333333 0.16666666666667 0.94226134673155 85.468 > 30 119 Rb 0.33333333333333 0.66666666666667 0.94226134673155 85.468 > 30 120 Rb 0.83333333333333 0.66666666666667 0.94226134673155 85.468 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1740406 -0.0000004 0.0000000 0.0000004 3.1740406 0.0000000 0.0000000 0.0000000 3.5357535 -------------------------- Born effective charges -------------------------- 1 O -1.9328574 0.7039418 -0.9066827 0.6941478 -1.8473729 0.7100027 -1.0107686 0.8516252 -2.7189232 2 O -1.2633535 -0.3076095 0.1615391 -0.3174035 -2.5168768 1.1402116 0.2321447 1.3011638 -2.7189232 3 O -2.4741346 -0.3816413 -1.0682218 -0.3914352 -1.3060958 -0.4302089 -1.2429133 -0.4495387 -2.7189232 4 O -2.4741346 -0.3816413 1.0682218 -0.3914352 -1.3060958 0.4302089 1.2429133 0.4495387 -2.7189232 5 O -1.2633535 -0.3076095 -0.1615391 -0.3174035 -2.5168768 -1.1402116 -0.2321447 -1.3011638 -2.7189232 6 O -1.9328574 0.7039418 0.9066827 0.6941478 -1.8473729 -0.7100027 1.0107686 -0.8516252 -2.7189232 7 O -1.9328574 0.7039418 -0.9066827 0.6941478 -1.8473729 0.7100027 -1.0107686 0.8516252 -2.7189232 8 O -1.2633535 -0.3076095 0.1615391 -0.3174035 -2.5168768 1.1402116 0.2321447 1.3011638 -2.7189232 9 O -2.4741346 -0.3816413 -1.0682218 -0.3914352 -1.3060958 -0.4302089 -1.2429133 -0.4495387 -2.7189232 10 O -2.4741346 -0.3816413 1.0682218 -0.3914352 -1.3060958 0.4302089 1.2429133 0.4495387 -2.7189232 11 O -1.2633535 -0.3076095 -0.1615391 -0.3174035 -2.5168768 -1.1402116 -0.2321447 -1.3011638 -2.7189232 12 O -1.9328574 0.7039418 0.9066827 0.6941478 -1.8473729 -0.7100027 1.0107686 -0.8516252 -2.7189232 13 O -3.1667826 -0.4088877 -0.0000000 -0.1083734 -1.4050185 0.0000000 -0.0000000 0.0000000 -1.3654055 14 O -2.0694401 0.7419243 -0.0000000 1.0424387 -2.5023610 0.0000000 -0.0000000 0.0000000 -1.3654055 15 O -1.6214789 -0.7838081 -0.0000000 -0.4832938 -2.9503222 0.0000000 -0.0000000 0.0000000 -1.3654055 16 O -1.6214789 -0.7838081 -0.0000000 -0.4832938 -2.9503222 0.0000000 -0.0000000 0.0000000 -1.3654055 17 O -2.0694401 0.7419243 -0.0000000 1.0424387 -2.5023610 0.0000000 -0.0000000 0.0000000 -1.3654055 18 O -3.1667826 -0.4088877 -0.0000000 -0.1083734 -1.4050185 0.0000000 -0.0000000 0.0000000 -1.3654055 19 Si 3.8965454 -0.2045871 -0.0000000 -0.8421786 3.0383723 0.0000000 -0.0000000 0.0000000 3.9401281 20 Si 2.7996527 0.2088873 -0.0000000 -0.4287042 4.1352650 0.0000000 -0.0000000 0.0000000 3.9401281 21 Si 3.7061784 0.9520871 -0.0000000 0.3144955 3.2287393 0.0000000 -0.0000000 0.0000000 3.9401281 22 Si 3.7061784 0.9520871 -0.0000000 0.3144955 3.2287393 0.0000000 -0.0000000 0.0000000 3.9401281 23 Si 2.7996527 0.2088873 -0.0000000 -0.4287042 4.1352650 0.0000000 -0.0000000 0.0000000 3.9401281 24 Si 3.8965454 -0.2045871 -0.0000000 -0.8421786 3.0383723 0.0000000 -0.0000000 0.0000000 3.9401281 25 Ti 4.9896326 -0.5071413 -0.0000000 0.5071413 4.9896326 0.0000000 -0.0000000 0.0000000 6.4047465 26 Ti 4.9896326 -0.5071413 -0.0000000 0.5071413 4.9896326 0.0000000 -0.0000000 0.0000000 6.4047465 27 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 28 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 29 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 30 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1440 Number of blocks in projector: 670 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 740 Use submatrix version of eigh solver. (1) Block: 500 / 740 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 740 / 740 (1) 229 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 246 eigenvectors found. (2) Block: 500 / 500 (2) 246 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1440, 1416), data: False |-- (200, 195), data: True |-- (500, 496), data: False |-- (500, 496), data: False |-- (500, 4), data: (500, 8) @ (8, 4) |-- (250, 246), data: True |-- (250, 246), data: True |-- (740, 725), data: False |-- (740, 11), data: (740, 26) @ (26, 11) |-- (240, 229), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 236), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.083 Solver_block: 100 / 320 - Time: 2.066 Solver_block: 200 / 320 - Time: 2.089 Solver_block: 300 / 320 - Time: 3.129 Solver_block: 320 / 320 - Time: 0.516 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.954 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1440 Number of blocks in projector: 670 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 740 Use submatrix version of eigh solver. (1) Block: 500 / 740 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 740 / 740 (1) 229 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 246 eigenvectors found. (2) Block: 500 / 500 (2) 246 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1440, 1416), data: False |-- (200, 195), data: True |-- (500, 496), data: False |-- (500, 496), data: False |-- (500, 4), data: (500, 8) @ (8, 4) |-- (250, 246), data: True |-- (250, 246), data: True |-- (740, 725), data: False |-- (740, 11), data: (740, 26) @ (26, 11) |-- (240, 229), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 236), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xy) -0.00000000 (xy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:50:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:50:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.913722200039647 0.000000000000000 0.000000000000000 b -3.456861100019823 5.987459059942773 0.000000000000000 c 0.000000000000000 0.000000000000000 10.033285810000001 Atomic positions (fractional): 1 O 0.03351454871880 0.78791623919091 0.61244821521655 15.999 2 O 0.78791623919091 0.75440169047211 0.11244821521655 15.999 3 O 0.24559830952789 0.03351454871880 0.11244821521655 15.999 4 O 0.75440169047211 0.96648545128120 0.61244821521655 15.999 5 O 0.21208376080909 0.24559830952789 0.61244821521655 15.999 6 O 0.96648545128120 0.21208376080909 0.11244821521655 15.999 7 O 0.96648545128120 0.21208376080909 0.38755178478345 15.999 8 O 0.21208376080909 0.24559830952789 0.88755178478345 15.999 9 O 0.75440169047211 0.96648545128120 0.88755178478345 15.999 10 O 0.24559830952789 0.03351454871880 0.38755178478345 15.999 11 O 0.78791623919091 0.75440169047211 0.38755178478345 15.999 12 O 0.03351454871880 0.78791623919091 0.88755178478345 15.999 13 O 0.41232178479968 0.91714470716547 0.75000000000000 15.999 14 O 0.91714470716547 0.50482292236579 0.25000000000000 15.999 15 O 0.49517707763421 0.41232178479968 0.25000000000000 15.999 16 O 0.50482292236579 0.58767821520032 0.75000000000000 15.999 17 O 0.08285529283453 0.49517707763421 0.75000000000000 15.999 18 O 0.58767821520032 0.08285529283453 0.25000000000000 15.999 19 Si 0.86340453402541 0.24082787992599 0.25000000000000 28.085 20 Si 0.24082787992599 0.37742334590057 0.75000000000000 28.085 21 Si 0.62257665409943 0.86340453402541 0.75000000000000 28.085 22 Si 0.37742334590057 0.13659546597459 0.25000000000000 28.085 23 Si 0.75917212007401 0.62257665409943 0.25000000000000 28.085 24 Si 0.13659546597459 0.75917212007401 0.75000000000000 28.085 25 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 26 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 27 Rb 0.66666666666667 0.33333333333333 0.55773865326845 85.468 28 Rb 0.33333333333333 0.66666666666667 0.05773865326845 85.468 29 Rb 0.33333333333333 0.66666666666667 0.44226134673155 85.468 30 Rb 0.66666666666667 0.33333333333333 0.94226134673155 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.827444400079294 0.000000000000000 0.000000000000000 b -6.913722200039646 11.974918119885546 0.000000000000000 c 0.000000000000000 0.000000000000000 10.033285810000001 Atomic positions (fractional): 1 O 0.01675727435940 0.39395811959545 0.61244821521655 15.999 > 1 2 O 0.51675727435940 0.39395811959545 0.61244821521655 15.999 > 1 3 O 0.01675727435940 0.89395811959545 0.61244821521655 15.999 > 1 4 O 0.51675727435940 0.89395811959545 0.61244821521655 15.999 > 1 5 O 0.39395811959545 0.37720084523605 0.11244821521655 15.999 > 5 6 O 0.89395811959545 0.37720084523605 0.11244821521655 15.999 > 5 7 O 0.39395811959545 0.87720084523605 0.11244821521655 15.999 > 5 8 O 0.89395811959545 0.87720084523605 0.11244821521655 15.999 > 5 9 O 0.12279915476395 0.01675727435940 0.11244821521655 15.999 > 9 10 O 0.62279915476395 0.01675727435940 0.11244821521655 15.999 > 9 11 O 0.12279915476395 0.51675727435940 0.11244821521655 15.999 > 9 12 O 0.62279915476395 0.51675727435940 0.11244821521655 15.999 > 9 13 O 0.37720084523605 0.48324272564060 0.61244821521655 15.999 > 13 14 O 0.87720084523605 0.48324272564060 0.61244821521655 15.999 > 13 15 O 0.37720084523605 0.98324272564060 0.61244821521655 15.999 > 13 16 O 0.87720084523605 0.98324272564060 0.61244821521655 15.999 > 13 17 O 0.10604188040455 0.12279915476395 0.61244821521655 15.999 > 17 18 O 0.60604188040455 0.12279915476395 0.61244821521655 15.999 > 17 19 O 0.10604188040455 0.62279915476395 0.61244821521655 15.999 > 17 20 O 0.60604188040455 0.62279915476395 0.61244821521655 15.999 > 17 21 O 0.48324272564060 0.10604188040455 0.11244821521655 15.999 > 21 22 O 0.98324272564060 0.10604188040455 0.11244821521655 15.999 > 21 23 O 0.48324272564060 0.60604188040455 0.11244821521655 15.999 > 21 24 O 0.98324272564060 0.60604188040455 0.11244821521655 15.999 > 21 25 O 0.48324272564060 0.10604188040455 0.38755178478345 15.999 > 25 26 O 0.98324272564060 0.10604188040455 0.38755178478345 15.999 > 25 27 O 0.48324272564060 0.60604188040455 0.38755178478345 15.999 > 25 28 O 0.98324272564060 0.60604188040455 0.38755178478345 15.999 > 25 29 O 0.10604188040455 0.12279915476395 0.88755178478345 15.999 > 29 30 O 0.60604188040455 0.12279915476395 0.88755178478345 15.999 > 29 31 O 0.10604188040455 0.62279915476395 0.88755178478345 15.999 > 29 32 O 0.60604188040455 0.62279915476395 0.88755178478345 15.999 > 29 33 O 0.37720084523605 0.48324272564060 0.88755178478345 15.999 > 33 34 O 0.87720084523605 0.48324272564060 0.88755178478345 15.999 > 33 35 O 0.37720084523605 0.98324272564060 0.88755178478345 15.999 > 33 36 O 0.87720084523605 0.98324272564060 0.88755178478345 15.999 > 33 37 O 0.12279915476395 0.01675727435940 0.38755178478345 15.999 > 37 38 O 0.62279915476395 0.01675727435940 0.38755178478345 15.999 > 37 39 O 0.12279915476395 0.51675727435940 0.38755178478345 15.999 > 37 40 O 0.62279915476395 0.51675727435940 0.38755178478345 15.999 > 37 41 O 0.39395811959545 0.37720084523605 0.38755178478345 15.999 > 41 42 O 0.89395811959545 0.37720084523605 0.38755178478345 15.999 > 41 43 O 0.39395811959545 0.87720084523605 0.38755178478345 15.999 > 41 44 O 0.89395811959545 0.87720084523605 0.38755178478345 15.999 > 41 45 O 0.01675727435940 0.39395811959545 0.88755178478345 15.999 > 45 46 O 0.51675727435940 0.39395811959545 0.88755178478345 15.999 > 45 47 O 0.01675727435940 0.89395811959545 0.88755178478345 15.999 > 45 48 O 0.51675727435940 0.89395811959545 0.88755178478345 15.999 > 45 49 O 0.20616089239984 0.45857235358274 0.75000000000000 15.999 > 49 50 O 0.70616089239984 0.45857235358274 0.75000000000000 15.999 > 49 51 O 0.20616089239984 0.95857235358274 0.75000000000000 15.999 > 49 52 O 0.70616089239984 0.95857235358274 0.75000000000000 15.999 > 49 53 O 0.45857235358274 0.25241146118290 0.25000000000000 15.999 > 53 54 O 0.95857235358274 0.25241146118290 0.25000000000000 15.999 > 53 55 O 0.45857235358274 0.75241146118290 0.25000000000000 15.999 > 53 56 O 0.95857235358274 0.75241146118290 0.25000000000000 15.999 > 53 57 O 0.24758853881710 0.20616089239984 0.25000000000000 15.999 > 57 58 O 0.74758853881710 0.20616089239984 0.25000000000000 15.999 > 57 59 O 0.24758853881710 0.70616089239984 0.25000000000000 15.999 > 57 60 O 0.74758853881710 0.70616089239984 0.25000000000000 15.999 > 57 61 O 0.25241146118290 0.29383910760016 0.75000000000000 15.999 > 61 62 O 0.75241146118290 0.29383910760016 0.75000000000000 15.999 > 61 63 O 0.25241146118290 0.79383910760016 0.75000000000000 15.999 > 61 64 O 0.75241146118290 0.79383910760016 0.75000000000000 15.999 > 61 65 O 0.04142764641726 0.24758853881710 0.75000000000000 15.999 > 65 66 O 0.54142764641726 0.24758853881710 0.75000000000000 15.999 > 65 67 O 0.04142764641726 0.74758853881710 0.75000000000000 15.999 > 65 68 O 0.54142764641726 0.74758853881710 0.75000000000000 15.999 > 65 69 O 0.29383910760016 0.04142764641726 0.25000000000000 15.999 > 69 70 O 0.79383910760016 0.04142764641726 0.25000000000000 15.999 > 69 71 O 0.29383910760016 0.54142764641726 0.25000000000000 15.999 > 69 72 O 0.79383910760016 0.54142764641726 0.25000000000000 15.999 > 69 73 Si 0.43170226701271 0.12041393996299 0.25000000000000 28.085 > 73 74 Si 0.93170226701271 0.12041393996299 0.25000000000000 28.085 > 73 75 Si 0.43170226701271 0.62041393996299 0.25000000000000 28.085 > 73 76 Si 0.93170226701271 0.62041393996299 0.25000000000000 28.085 > 73 77 Si 0.12041393996299 0.18871167295029 0.75000000000000 28.085 > 77 78 Si 0.62041393996299 0.18871167295029 0.75000000000000 28.085 > 77 79 Si 0.12041393996299 0.68871167295029 0.75000000000000 28.085 > 77 80 Si 0.62041393996299 0.68871167295029 0.75000000000000 28.085 > 77 81 Si 0.31128832704971 0.43170226701271 0.75000000000000 28.085 > 81 82 Si 0.81128832704971 0.43170226701271 0.75000000000000 28.085 > 81 83 Si 0.31128832704971 0.93170226701271 0.75000000000000 28.085 > 81 84 Si 0.81128832704971 0.93170226701271 0.75000000000000 28.085 > 81 85 Si 0.18871167295029 0.06829773298729 0.25000000000000 28.085 > 85 86 Si 0.68871167295029 0.06829773298729 0.25000000000000 28.085 > 85 87 Si 0.18871167295029 0.56829773298729 0.25000000000000 28.085 > 85 88 Si 0.68871167295029 0.56829773298729 0.25000000000000 28.085 > 85 89 Si 0.37958606003701 0.31128832704971 0.25000000000000 28.085 > 89 90 Si 0.87958606003701 0.31128832704971 0.25000000000000 28.085 > 89 91 Si 0.37958606003701 0.81128832704971 0.25000000000000 28.085 > 89 92 Si 0.87958606003701 0.81128832704971 0.25000000000000 28.085 > 89 93 Si 0.06829773298729 0.37958606003701 0.75000000000000 28.085 > 93 94 Si 0.56829773298729 0.37958606003701 0.75000000000000 28.085 > 93 95 Si 0.06829773298729 0.87958606003701 0.75000000000000 28.085 > 93 96 Si 0.56829773298729 0.87958606003701 0.75000000000000 28.085 > 93 97 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 97 98 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 97 99 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 97 100 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 97 101 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 101 102 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 101 103 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 101 104 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 101 105 Rb 0.33333333333333 0.16666666666667 0.55773865326845 85.468 > 105 106 Rb 0.83333333333333 0.16666666666667 0.55773865326845 85.468 > 105 107 Rb 0.33333333333333 0.66666666666667 0.55773865326845 85.468 > 105 108 Rb 0.83333333333333 0.66666666666667 0.55773865326845 85.468 > 105 109 Rb 0.16666666666667 0.33333333333333 0.05773865326845 85.468 > 109 110 Rb 0.66666666666667 0.33333333333333 0.05773865326845 85.468 > 109 111 Rb 0.16666666666667 0.83333333333333 0.05773865326845 85.468 > 109 112 Rb 0.66666666666667 0.83333333333333 0.05773865326845 85.468 > 109 113 Rb 0.16666666666667 0.33333333333333 0.44226134673155 85.468 > 113 114 Rb 0.66666666666667 0.33333333333333 0.44226134673155 85.468 > 113 115 Rb 0.16666666666667 0.83333333333333 0.44226134673155 85.468 > 113 116 Rb 0.66666666666667 0.83333333333333 0.44226134673155 85.468 > 113 117 Rb 0.33333333333333 0.16666666666667 0.94226134673155 85.468 > 117 118 Rb 0.83333333333333 0.16666666666667 0.94226134673155 85.468 > 117 119 Rb 0.33333333333333 0.66666666666667 0.94226134673155 85.468 > 117 120 Rb 0.83333333333333 0.66666666666667 0.94226134673155 85.468 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1740406 -0.0000004 0.0000000 0.0000004 3.1740406 0.0000000 0.0000000 0.0000000 3.5357535 -------------------------- Born effective charges -------------------------- 1 O -1.9328574 0.7039418 -0.9066827 0.6941478 -1.8473729 0.7100027 -1.0107686 0.8516252 -2.7189232 2 O -1.2633535 -0.3076095 0.1615391 -0.3174035 -2.5168768 1.1402116 0.2321447 1.3011638 -2.7189232 3 O -2.4741346 -0.3816413 -1.0682218 -0.3914352 -1.3060958 -0.4302089 -1.2429133 -0.4495387 -2.7189232 4 O -2.4741346 -0.3816413 1.0682218 -0.3914352 -1.3060958 0.4302089 1.2429133 0.4495387 -2.7189232 5 O -1.2633535 -0.3076095 -0.1615391 -0.3174035 -2.5168768 -1.1402116 -0.2321447 -1.3011638 -2.7189232 6 O -1.9328574 0.7039418 0.9066827 0.6941478 -1.8473729 -0.7100027 1.0107686 -0.8516252 -2.7189232 7 O -1.9328574 0.7039418 -0.9066827 0.6941478 -1.8473729 0.7100027 -1.0107686 0.8516252 -2.7189232 8 O -1.2633535 -0.3076095 0.1615391 -0.3174035 -2.5168768 1.1402116 0.2321447 1.3011638 -2.7189232 9 O -2.4741346 -0.3816413 -1.0682218 -0.3914352 -1.3060958 -0.4302089 -1.2429133 -0.4495387 -2.7189232 10 O -2.4741346 -0.3816413 1.0682218 -0.3914352 -1.3060958 0.4302089 1.2429133 0.4495387 -2.7189232 11 O -1.2633535 -0.3076095 -0.1615391 -0.3174035 -2.5168768 -1.1402116 -0.2321447 -1.3011638 -2.7189232 12 O -1.9328574 0.7039418 0.9066827 0.6941478 -1.8473729 -0.7100027 1.0107686 -0.8516252 -2.7189232 13 O -3.1667826 -0.4088877 -0.0000000 -0.1083734 -1.4050185 0.0000000 -0.0000000 0.0000000 -1.3654055 14 O -2.0694401 0.7419243 -0.0000000 1.0424387 -2.5023610 0.0000000 -0.0000000 0.0000000 -1.3654055 15 O -1.6214789 -0.7838081 -0.0000000 -0.4832938 -2.9503222 0.0000000 -0.0000000 0.0000000 -1.3654055 16 O -1.6214789 -0.7838081 -0.0000000 -0.4832938 -2.9503222 0.0000000 -0.0000000 0.0000000 -1.3654055 17 O -2.0694401 0.7419243 -0.0000000 1.0424387 -2.5023610 0.0000000 -0.0000000 0.0000000 -1.3654055 18 O -3.1667826 -0.4088877 -0.0000000 -0.1083734 -1.4050185 0.0000000 -0.0000000 0.0000000 -1.3654055 19 Si 3.8965454 -0.2045871 -0.0000000 -0.8421786 3.0383723 0.0000000 -0.0000000 0.0000000 3.9401281 20 Si 2.7996527 0.2088873 -0.0000000 -0.4287042 4.1352650 0.0000000 -0.0000000 0.0000000 3.9401281 21 Si 3.7061784 0.9520871 -0.0000000 0.3144955 3.2287393 0.0000000 -0.0000000 0.0000000 3.9401281 22 Si 3.7061784 0.9520871 -0.0000000 0.3144955 3.2287393 0.0000000 -0.0000000 0.0000000 3.9401281 23 Si 2.7996527 0.2088873 -0.0000000 -0.4287042 4.1352650 0.0000000 -0.0000000 0.0000000 3.9401281 24 Si 3.8965454 -0.2045871 -0.0000000 -0.8421786 3.0383723 0.0000000 -0.0000000 0.0000000 3.9401281 25 Ti 4.9896326 -0.5071413 -0.0000000 0.5071413 4.9896326 0.0000000 -0.0000000 0.0000000 6.4047465 26 Ti 4.9896326 -0.5071413 -0.0000000 0.5071413 4.9896326 0.0000000 -0.0000000 0.0000000 6.4047465 27 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 28 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 29 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 30 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000544 (xxx) -0.00000544 (xxx) -0.00000544 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000167 (yx) 0.00000167 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:50:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:50:57]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.913722200039647 0.000000000000000 0.000000000000000 b -3.456861100019823 5.987459059942773 0.000000000000000 c 0.000000000000000 0.000000000000000 10.033285810000001 Atomic positions (fractional): 1 O 0.03351454871880 0.78791623919091 0.61244821521655 15.999 2 O 0.78791623919091 0.75440169047211 0.11244821521655 15.999 3 O 0.24559830952789 0.03351454871880 0.11244821521655 15.999 4 O 0.75440169047211 0.96648545128120 0.61244821521655 15.999 5 O 0.21208376080909 0.24559830952789 0.61244821521655 15.999 6 O 0.96648545128120 0.21208376080909 0.11244821521655 15.999 7 O 0.96648545128120 0.21208376080909 0.38755178478345 15.999 8 O 0.21208376080909 0.24559830952789 0.88755178478345 15.999 9 O 0.75440169047211 0.96648545128120 0.88755178478345 15.999 10 O 0.24559830952789 0.03351454871880 0.38755178478345 15.999 11 O 0.78791623919091 0.75440169047211 0.38755178478345 15.999 12 O 0.03351454871880 0.78791623919091 0.88755178478345 15.999 13 O 0.41232178479968 0.91714470716547 0.75000000000000 15.999 14 O 0.91714470716547 0.50482292236579 0.25000000000000 15.999 15 O 0.49517707763421 0.41232178479968 0.25000000000000 15.999 16 O 0.50482292236579 0.58767821520032 0.75000000000000 15.999 17 O 0.08285529283453 0.49517707763421 0.75000000000000 15.999 18 O 0.58767821520032 0.08285529283453 0.25000000000000 15.999 19 Si 0.86340453402541 0.24082787992599 0.25000000000000 28.085 20 Si 0.24082787992599 0.37742334590057 0.75000000000000 28.085 21 Si 0.62257665409943 0.86340453402541 0.75000000000000 28.085 22 Si 0.37742334590057 0.13659546597459 0.25000000000000 28.085 23 Si 0.75917212007401 0.62257665409943 0.25000000000000 28.085 24 Si 0.13659546597459 0.75917212007401 0.75000000000000 28.085 25 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 26 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 27 Rb 0.66666666666667 0.33333333333333 0.55773865326845 85.468 28 Rb 0.33333333333333 0.66666666666667 0.05773865326845 85.468 29 Rb 0.33333333333333 0.66666666666667 0.44226134673155 85.468 30 Rb 0.66666666666667 0.33333333333333 0.94226134673155 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.827444400079294 0.000000000000000 0.000000000000000 b -6.913722200039646 11.974918119885546 0.000000000000000 c 0.000000000000000 0.000000000000000 10.033285810000001 Atomic positions (fractional): 1 O 0.01675727435940 0.39395811959545 0.61244821521655 15.999 > 1 2 O 0.51675727435940 0.39395811959545 0.61244821521655 15.999 > 1 3 O 0.01675727435940 0.89395811959545 0.61244821521655 15.999 > 1 4 O 0.51675727435940 0.89395811959545 0.61244821521655 15.999 > 1 5 O 0.39395811959545 0.37720084523605 0.11244821521655 15.999 > 5 6 O 0.89395811959545 0.37720084523605 0.11244821521655 15.999 > 5 7 O 0.39395811959545 0.87720084523605 0.11244821521655 15.999 > 5 8 O 0.89395811959545 0.87720084523605 0.11244821521655 15.999 > 5 9 O 0.12279915476395 0.01675727435940 0.11244821521655 15.999 > 9 10 O 0.62279915476395 0.01675727435940 0.11244821521655 15.999 > 9 11 O 0.12279915476395 0.51675727435940 0.11244821521655 15.999 > 9 12 O 0.62279915476395 0.51675727435940 0.11244821521655 15.999 > 9 13 O 0.37720084523605 0.48324272564060 0.61244821521655 15.999 > 13 14 O 0.87720084523605 0.48324272564060 0.61244821521655 15.999 > 13 15 O 0.37720084523605 0.98324272564060 0.61244821521655 15.999 > 13 16 O 0.87720084523605 0.98324272564060 0.61244821521655 15.999 > 13 17 O 0.10604188040455 0.12279915476395 0.61244821521655 15.999 > 17 18 O 0.60604188040455 0.12279915476395 0.61244821521655 15.999 > 17 19 O 0.10604188040455 0.62279915476395 0.61244821521655 15.999 > 17 20 O 0.60604188040455 0.62279915476395 0.61244821521655 15.999 > 17 21 O 0.48324272564060 0.10604188040455 0.11244821521655 15.999 > 21 22 O 0.98324272564060 0.10604188040455 0.11244821521655 15.999 > 21 23 O 0.48324272564060 0.60604188040455 0.11244821521655 15.999 > 21 24 O 0.98324272564060 0.60604188040455 0.11244821521655 15.999 > 21 25 O 0.48324272564060 0.10604188040455 0.38755178478345 15.999 > 25 26 O 0.98324272564060 0.10604188040455 0.38755178478345 15.999 > 25 27 O 0.48324272564060 0.60604188040455 0.38755178478345 15.999 > 25 28 O 0.98324272564060 0.60604188040455 0.38755178478345 15.999 > 25 29 O 0.10604188040455 0.12279915476395 0.88755178478345 15.999 > 29 30 O 0.60604188040455 0.12279915476395 0.88755178478345 15.999 > 29 31 O 0.10604188040455 0.62279915476395 0.88755178478345 15.999 > 29 32 O 0.60604188040455 0.62279915476395 0.88755178478345 15.999 > 29 33 O 0.37720084523605 0.48324272564060 0.88755178478345 15.999 > 33 34 O 0.87720084523605 0.48324272564060 0.88755178478345 15.999 > 33 35 O 0.37720084523605 0.98324272564060 0.88755178478345 15.999 > 33 36 O 0.87720084523605 0.98324272564060 0.88755178478345 15.999 > 33 37 O 0.12279915476395 0.01675727435940 0.38755178478345 15.999 > 37 38 O 0.62279915476395 0.01675727435940 0.38755178478345 15.999 > 37 39 O 0.12279915476395 0.51675727435940 0.38755178478345 15.999 > 37 40 O 0.62279915476395 0.51675727435940 0.38755178478345 15.999 > 37 41 O 0.39395811959545 0.37720084523605 0.38755178478345 15.999 > 41 42 O 0.89395811959545 0.37720084523605 0.38755178478345 15.999 > 41 43 O 0.39395811959545 0.87720084523605 0.38755178478345 15.999 > 41 44 O 0.89395811959545 0.87720084523605 0.38755178478345 15.999 > 41 45 O 0.01675727435940 0.39395811959545 0.88755178478345 15.999 > 45 46 O 0.51675727435940 0.39395811959545 0.88755178478345 15.999 > 45 47 O 0.01675727435940 0.89395811959545 0.88755178478345 15.999 > 45 48 O 0.51675727435940 0.89395811959545 0.88755178478345 15.999 > 45 49 O 0.20616089239984 0.45857235358274 0.75000000000000 15.999 > 49 50 O 0.70616089239984 0.45857235358274 0.75000000000000 15.999 > 49 51 O 0.20616089239984 0.95857235358274 0.75000000000000 15.999 > 49 52 O 0.70616089239984 0.95857235358274 0.75000000000000 15.999 > 49 53 O 0.45857235358274 0.25241146118290 0.25000000000000 15.999 > 53 54 O 0.95857235358274 0.25241146118290 0.25000000000000 15.999 > 53 55 O 0.45857235358274 0.75241146118290 0.25000000000000 15.999 > 53 56 O 0.95857235358274 0.75241146118290 0.25000000000000 15.999 > 53 57 O 0.24758853881710 0.20616089239984 0.25000000000000 15.999 > 57 58 O 0.74758853881710 0.20616089239984 0.25000000000000 15.999 > 57 59 O 0.24758853881710 0.70616089239984 0.25000000000000 15.999 > 57 60 O 0.74758853881710 0.70616089239984 0.25000000000000 15.999 > 57 61 O 0.25241146118290 0.29383910760016 0.75000000000000 15.999 > 61 62 O 0.75241146118290 0.29383910760016 0.75000000000000 15.999 > 61 63 O 0.25241146118290 0.79383910760016 0.75000000000000 15.999 > 61 64 O 0.75241146118290 0.79383910760016 0.75000000000000 15.999 > 61 65 O 0.04142764641726 0.24758853881710 0.75000000000000 15.999 > 65 66 O 0.54142764641726 0.24758853881710 0.75000000000000 15.999 > 65 67 O 0.04142764641726 0.74758853881710 0.75000000000000 15.999 > 65 68 O 0.54142764641726 0.74758853881710 0.75000000000000 15.999 > 65 69 O 0.29383910760016 0.04142764641726 0.25000000000000 15.999 > 69 70 O 0.79383910760016 0.04142764641726 0.25000000000000 15.999 > 69 71 O 0.29383910760016 0.54142764641726 0.25000000000000 15.999 > 69 72 O 0.79383910760016 0.54142764641726 0.25000000000000 15.999 > 69 73 Si 0.43170226701271 0.12041393996299 0.25000000000000 28.085 > 73 74 Si 0.93170226701271 0.12041393996299 0.25000000000000 28.085 > 73 75 Si 0.43170226701271 0.62041393996299 0.25000000000000 28.085 > 73 76 Si 0.93170226701271 0.62041393996299 0.25000000000000 28.085 > 73 77 Si 0.12041393996299 0.18871167295029 0.75000000000000 28.085 > 77 78 Si 0.62041393996299 0.18871167295029 0.75000000000000 28.085 > 77 79 Si 0.12041393996299 0.68871167295029 0.75000000000000 28.085 > 77 80 Si 0.62041393996299 0.68871167295029 0.75000000000000 28.085 > 77 81 Si 0.31128832704971 0.43170226701271 0.75000000000000 28.085 > 81 82 Si 0.81128832704971 0.43170226701271 0.75000000000000 28.085 > 81 83 Si 0.31128832704971 0.93170226701271 0.75000000000000 28.085 > 81 84 Si 0.81128832704971 0.93170226701271 0.75000000000000 28.085 > 81 85 Si 0.18871167295029 0.06829773298729 0.25000000000000 28.085 > 85 86 Si 0.68871167295029 0.06829773298729 0.25000000000000 28.085 > 85 87 Si 0.18871167295029 0.56829773298729 0.25000000000000 28.085 > 85 88 Si 0.68871167295029 0.56829773298729 0.25000000000000 28.085 > 85 89 Si 0.37958606003701 0.31128832704971 0.25000000000000 28.085 > 89 90 Si 0.87958606003701 0.31128832704971 0.25000000000000 28.085 > 89 91 Si 0.37958606003701 0.81128832704971 0.25000000000000 28.085 > 89 92 Si 0.87958606003701 0.81128832704971 0.25000000000000 28.085 > 89 93 Si 0.06829773298729 0.37958606003701 0.75000000000000 28.085 > 93 94 Si 0.56829773298729 0.37958606003701 0.75000000000000 28.085 > 93 95 Si 0.06829773298729 0.87958606003701 0.75000000000000 28.085 > 93 96 Si 0.56829773298729 0.87958606003701 0.75000000000000 28.085 > 93 97 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 97 98 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 97 99 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 97 100 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 97 101 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 101 102 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 101 103 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 101 104 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 101 105 Rb 0.33333333333333 0.16666666666667 0.55773865326845 85.468 > 105 106 Rb 0.83333333333333 0.16666666666667 0.55773865326845 85.468 > 105 107 Rb 0.33333333333333 0.66666666666667 0.55773865326845 85.468 > 105 108 Rb 0.83333333333333 0.66666666666667 0.55773865326845 85.468 > 105 109 Rb 0.16666666666667 0.33333333333333 0.05773865326845 85.468 > 109 110 Rb 0.66666666666667 0.33333333333333 0.05773865326845 85.468 > 109 111 Rb 0.16666666666667 0.83333333333333 0.05773865326845 85.468 > 109 112 Rb 0.66666666666667 0.83333333333333 0.05773865326845 85.468 > 109 113 Rb 0.16666666666667 0.33333333333333 0.44226134673155 85.468 > 113 114 Rb 0.66666666666667 0.33333333333333 0.44226134673155 85.468 > 113 115 Rb 0.16666666666667 0.83333333333333 0.44226134673155 85.468 > 113 116 Rb 0.66666666666667 0.83333333333333 0.44226134673155 85.468 > 113 117 Rb 0.33333333333333 0.16666666666667 0.94226134673155 85.468 > 117 118 Rb 0.83333333333333 0.16666666666667 0.94226134673155 85.468 > 117 119 Rb 0.33333333333333 0.66666666666667 0.94226134673155 85.468 > 117 120 Rb 0.83333333333333 0.66666666666667 0.94226134673155 85.468 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1740406 -0.0000004 0.0000000 0.0000004 3.1740406 0.0000000 0.0000000 0.0000000 3.5357535 -------------------------- Born effective charges -------------------------- 1 O -1.9328574 0.7039418 -0.9066827 0.6941478 -1.8473729 0.7100027 -1.0107686 0.8516252 -2.7189232 2 O -1.2633535 -0.3076095 0.1615391 -0.3174035 -2.5168768 1.1402116 0.2321447 1.3011638 -2.7189232 3 O -2.4741346 -0.3816413 -1.0682218 -0.3914352 -1.3060958 -0.4302089 -1.2429133 -0.4495387 -2.7189232 4 O -2.4741346 -0.3816413 1.0682218 -0.3914352 -1.3060958 0.4302089 1.2429133 0.4495387 -2.7189232 5 O -1.2633535 -0.3076095 -0.1615391 -0.3174035 -2.5168768 -1.1402116 -0.2321447 -1.3011638 -2.7189232 6 O -1.9328574 0.7039418 0.9066827 0.6941478 -1.8473729 -0.7100027 1.0107686 -0.8516252 -2.7189232 7 O -1.9328574 0.7039418 -0.9066827 0.6941478 -1.8473729 0.7100027 -1.0107686 0.8516252 -2.7189232 8 O -1.2633535 -0.3076095 0.1615391 -0.3174035 -2.5168768 1.1402116 0.2321447 1.3011638 -2.7189232 9 O -2.4741346 -0.3816413 -1.0682218 -0.3914352 -1.3060958 -0.4302089 -1.2429133 -0.4495387 -2.7189232 10 O -2.4741346 -0.3816413 1.0682218 -0.3914352 -1.3060958 0.4302089 1.2429133 0.4495387 -2.7189232 11 O -1.2633535 -0.3076095 -0.1615391 -0.3174035 -2.5168768 -1.1402116 -0.2321447 -1.3011638 -2.7189232 12 O -1.9328574 0.7039418 0.9066827 0.6941478 -1.8473729 -0.7100027 1.0107686 -0.8516252 -2.7189232 13 O -3.1667826 -0.4088877 -0.0000000 -0.1083734 -1.4050185 0.0000000 -0.0000000 0.0000000 -1.3654055 14 O -2.0694401 0.7419243 -0.0000000 1.0424387 -2.5023610 0.0000000 -0.0000000 0.0000000 -1.3654055 15 O -1.6214789 -0.7838081 -0.0000000 -0.4832938 -2.9503222 0.0000000 -0.0000000 0.0000000 -1.3654055 16 O -1.6214789 -0.7838081 -0.0000000 -0.4832938 -2.9503222 0.0000000 -0.0000000 0.0000000 -1.3654055 17 O -2.0694401 0.7419243 -0.0000000 1.0424387 -2.5023610 0.0000000 -0.0000000 0.0000000 -1.3654055 18 O -3.1667826 -0.4088877 -0.0000000 -0.1083734 -1.4050185 0.0000000 -0.0000000 0.0000000 -1.3654055 19 Si 3.8965454 -0.2045871 -0.0000000 -0.8421786 3.0383723 0.0000000 -0.0000000 0.0000000 3.9401281 20 Si 2.7996527 0.2088873 -0.0000000 -0.4287042 4.1352650 0.0000000 -0.0000000 0.0000000 3.9401281 21 Si 3.7061784 0.9520871 -0.0000000 0.3144955 3.2287393 0.0000000 -0.0000000 0.0000000 3.9401281 22 Si 3.7061784 0.9520871 -0.0000000 0.3144955 3.2287393 0.0000000 -0.0000000 0.0000000 3.9401281 23 Si 2.7996527 0.2088873 -0.0000000 -0.4287042 4.1352650 0.0000000 -0.0000000 0.0000000 3.9401281 24 Si 3.8965454 -0.2045871 -0.0000000 -0.8421786 3.0383723 0.0000000 -0.0000000 0.0000000 3.9401281 25 Ti 4.9896326 -0.5071413 -0.0000000 0.5071413 4.9896326 0.0000000 -0.0000000 0.0000000 6.4047465 26 Ti 4.9896326 -0.5071413 -0.0000000 0.5071413 4.9896326 0.0000000 -0.0000000 0.0000000 6.4047465 27 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 28 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 29 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 30 Rb 1.4031917 -0.0139282 -0.0000000 0.0139282 1.4031917 0.0000000 -0.0000000 0.0000000 1.0923124 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000544 (xxx) -0.00000544 (xxx) -0.00000544 (xxx) Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.712 ( 0.000 0.000 0.000) 0.000 4.712 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.290 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.264 ( 0.000 0.000 0.000) 0.000 6.264 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 0.000 0.000) 0.000 7.984 ( 0.000 0.000 0.000) 0.000 7.984 ( 0.000 0.000 0.000) 0.000 8.771 ( 0.000 0.000 0.000) 0.000 9.851 ( 0.000 0.000 0.000) 0.000 9.851 ( 0.000 0.000 0.000) 0.000 9.983 ( 0.000 0.000 0.000) 0.000 10.058 ( 0.000 0.000 0.000) 0.000 10.137 ( 0.000 0.000 0.000) 0.000 10.292 ( 0.000 0.000 0.000) 0.000 10.333 ( 0.000 0.000 0.000) 0.000 10.333 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 10.356 ( 0.000 0.000 0.000) 0.000 10.716 ( 0.000 0.000 0.000) 0.000 10.716 ( 0.000 0.000 0.000) 0.000 10.969 ( 0.000 0.000 0.000) 0.000 10.969 ( 0.000 0.000 0.000) 0.000 12.170 ( 0.000 0.000 0.000) 0.000 12.170 ( 0.000 0.000 0.000) 0.000 13.260 ( 0.000 0.000 0.000) 0.000 13.291 ( 0.000 0.000 0.000) 0.000 13.291 ( 0.000 0.000 0.000) 0.000 14.066 ( 0.000 0.000 0.000) 0.000 14.706 ( 0.000 0.000 0.000) 0.000 14.706 ( 0.000 0.000 0.000) 0.000 15.765 ( 0.000 0.000 0.000) 0.000 15.765 ( 0.000 0.000 0.000) 0.000 15.883 ( 0.000 0.000 0.000) 0.000 16.107 ( 0.000 0.000 0.000) 0.000 16.684 ( 0.000 0.000 0.000) 0.000 17.092 ( 0.000 0.000 0.000) 0.000 18.191 ( 0.000 0.000 0.000) 0.000 18.915 ( 0.000 0.000 0.000) 0.000 20.986 ( 0.000 0.000 0.000) 0.000 20.986 ( 0.000 0.000 0.000) 0.000 21.019 ( 0.000 0.000 0.000) 0.000 21.019 ( 0.000 0.000 0.000) 0.000 26.952 ( 0.000 0.000 0.000) 0.000 26.952 ( 0.000 0.000 0.000) 0.000 26.975 ( 0.000 0.000 0.000) 0.000 26.975 ( 0.000 0.000 0.000) 0.000 27.653 ( 0.000 0.000 0.000) 0.000 27.710 ( 0.000 0.000 0.000) 0.000 28.168 ( 0.000 0.000 0.000) 0.000 28.660 ( 0.000 0.000 0.000) 0.000 28.660 ( 0.000 0.000 0.000) 0.000 28.765 ( 0.000 0.000 0.000) 0.000 28.765 ( 0.000 0.000 0.000) 0.000 29.519 ( 0.000 0.000 0.000) 0.000 29.519 ( 0.000 0.000 0.000) 0.000 29.681 ( 0.000 0.000 0.000) 0.000 29.681 ( 0.000 0.000 0.000) 0.000 29.731 ( 0.000 0.000 0.000) 0.000 31.278 ( 0.000 0.000 0.000) 0.000 34.148 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 29.300 16.941 0.000) 33.845 0.796 ( 30.456 17.736 0.000) 35.244 1.279 ( 49.824 28.630 0.000) 57.464 1.964 ( -4.352 -2.472 0.000) 5.005 2.021 ( 0.588 0.288 0.000) 0.654 2.175 ( -6.565 -2.450 0.000) 7.007 2.230 ( -1.978 -2.567 0.000) 3.241 2.311 ( -0.827 -0.484 0.000) 0.959 2.427 ( -2.389 -1.460 0.000) 2.800 2.456 ( -0.177 -0.075 0.000) 0.192 2.549 ( -0.983 -0.510 0.000) 1.107 2.662 ( -6.913 -4.273 0.000) 8.127 2.688 ( 0.663 -0.286 0.000) 0.722 2.868 ( 4.357 2.923 0.000) 5.247 3.062 ( -4.889 -2.860 0.000) 5.664 3.201 ( 4.255 3.185 0.000) 5.315 3.276 ( -0.174 0.165 0.000) 0.240 3.672 ( -21.662 -12.598 0.000) 25.060 4.245 ( 0.370 -0.465 0.000) 0.594 4.660 ( -2.787 -4.089 0.000) 4.949 4.699 ( 13.963 8.282 0.000) 16.235 4.725 ( -0.366 2.214 0.000) 2.244 5.067 ( -17.083 -9.528 0.000) 19.560 5.158 ( 7.229 4.536 0.000) 8.534 5.411 ( -20.730 -10.472 0.000) 23.225 5.420 ( 6.330 3.323 0.000) 7.149 5.589 ( -3.087 -3.481 0.000) 4.653 6.134 ( -2.142 -3.245 0.000) 3.888 6.248 ( 4.729 5.153 0.000) 6.994 6.588 ( 15.738 9.046 0.000) 18.153 6.593 ( 15.325 8.570 0.000) 17.559 6.990 ( -2.193 -1.239 0.000) 2.519 7.050 ( 0.605 0.332 0.000) 0.690 7.817 ( 0.131 0.075 0.000) 0.151 7.968 ( -1.632 -0.548 0.000) 1.721 8.048 ( 5.234 2.521 0.000) 5.810 8.719 ( -3.758 -2.170 0.000) 4.340 9.292 ( -33.098 -18.500 0.000) 37.918 9.546 ( -32.723 -20.104 0.000) 38.405 9.849 ( -8.894 -8.800 0.000) 12.512 9.923 ( -3.237 2.839 0.000) 4.306 10.083 ( 1.366 1.124 0.000) 1.768 10.150 ( -8.281 -5.186 0.000) 9.771 10.286 ( -3.353 -2.102 0.000) 3.958 10.332 ( -0.757 -0.123 0.000) 0.767 10.449 ( 1.709 1.399 0.000) 2.208 10.726 ( 0.709 -0.221 0.000) 0.742 10.782 ( 4.876 3.267 0.000) 5.869 10.785 ( 17.404 11.396 0.000) 20.803 10.955 ( 0.737 -2.879 0.000) 2.972 11.294 ( 15.349 5.866 0.000) 16.431 11.965 ( -10.174 20.811 0.000) 23.165 12.321 ( 29.482 -20.587 0.000) 35.958 12.561 ( 14.214 20.977 0.000) 25.339 13.209 ( -5.652 -3.392 0.000) 6.592 13.333 ( 5.478 6.261 0.000) 8.319 14.114 ( 3.231 1.964 0.000) 3.780 14.327 ( 0.078 -0.634 0.000) 0.639 14.704 ( -0.162 -0.030 0.000) 0.165 14.793 ( 7.037 4.001 0.000) 8.095 15.776 ( 0.978 0.320 0.000) 1.029 15.788 ( 1.593 1.158 0.000) 1.970 15.864 ( -1.493 -0.862 0.000) 1.724 16.084 ( -1.922 -1.099 0.000) 2.214 16.629 ( -4.449 -2.561 0.000) 5.134 17.100 ( 0.533 0.304 0.000) 0.613 18.191 ( 0.028 0.027 0.000) 0.039 18.756 ( -12.305 -7.089 0.000) 14.201 20.929 ( -4.651 -1.408 0.000) 4.860 21.004 ( 3.011 -2.638 0.000) 4.004 21.021 ( -1.292 2.246 0.000) 2.591 21.911 ( -4.418 -2.440 0.000) 5.047 26.875 ( -7.594 -2.376 0.000) 7.957 26.943 ( 0.838 -4.287 0.000) 4.368 26.983 ( -0.986 2.190 0.000) 2.402 27.656 ( 0.183 0.106 0.000) 0.211 27.699 ( -0.757 -0.439 0.000) 0.875 28.158 ( -0.763 -0.441 0.000) 0.881 28.660 ( 0.007 -0.008 0.000) 0.011 28.669 ( 0.686 0.410 0.000) 0.799 28.767 ( 0.148 0.080 0.000) 0.168 28.786 ( 1.674 0.970 0.000) 1.934 28.852 ( 5.612 2.811 0.000) 6.276 29.487 ( 1.567 -4.327 0.000) 4.602 29.526 ( -2.073 6.589 0.000) 6.908 29.724 ( 4.073 -0.332 0.000) 4.087 29.864 ( 7.871 5.065 0.000) 9.360 31.096 ( -10.522 -6.065 0.000) 12.145 31.559 ( 5.560 3.231 0.000) 6.430 34.056 ( -7.067 -4.080 0.000) 8.161 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 21.680 13.417 0.000) 25.495 1.423 ( 20.213 13.276 0.000) 24.183 1.723 ( -15.647 -7.915 0.000) 17.535 1.978 ( -3.167 -4.302 0.000) 5.342 2.056 ( 0.628 2.081 0.000) 2.173 2.184 ( 14.299 3.719 0.000) 14.775 2.224 ( 0.117 -1.496 0.000) 1.500 2.275 ( -1.399 -3.643 0.000) 3.902 2.426 ( 6.266 9.073 0.000) 11.027 2.453 ( 3.425 -1.031 0.000) 3.577 2.473 ( -7.754 -5.399 0.000) 9.448 2.526 ( -0.978 0.101 0.000) 0.983 2.686 ( 0.474 -1.258 0.000) 1.345 2.844 ( -13.341 -4.443 0.000) 14.062 3.018 ( 7.733 3.518 0.000) 8.496 3.251 ( -6.662 8.789 0.000) 11.029 3.337 ( -2.306 -10.525 0.000) 10.775 3.397 ( 11.960 10.214 0.000) 15.728 4.068 ( -13.675 -15.760 0.000) 20.866 4.563 ( 0.895 -9.284 0.000) 9.327 4.738 ( -2.335 5.727 0.000) 6.184 4.743 ( -19.591 5.526 0.000) 20.355 4.858 ( -1.703 -10.537 0.000) 10.673 4.999 ( 1.586 -0.151 0.000) 1.593 5.384 ( 7.660 10.337 0.000) 12.865 5.538 ( -1.043 -0.680 0.000) 1.245 5.651 ( 14.135 4.567 0.000) 14.855 6.052 ( -4.492 -2.203 0.000) 5.003 6.419 ( 9.895 -0.669 0.000) 9.918 6.826 ( 1.056 9.571 0.000) 9.629 6.881 ( -7.235 -4.683 0.000) 8.618 7.041 ( 21.225 8.452 0.000) 22.846 7.071 ( 1.004 0.422 0.000) 1.089 7.825 ( 0.480 0.226 0.000) 0.530 7.906 ( -3.759 -2.474 0.000) 4.500 8.202 ( 6.842 4.172 0.000) 8.014 8.532 ( -27.940 -17.401 0.000) 32.916 8.630 ( -2.808 -1.620 0.000) 3.241 8.824 ( -24.458 -13.687 0.000) 28.027 9.509 ( -15.080 -11.871 0.000) 19.192 9.889 ( -4.355 3.215 0.000) 5.413 9.932 ( -8.807 -3.558 0.000) 9.499 10.093 ( -2.565 -5.548 0.000) 6.112 10.240 ( 1.129 3.416 0.000) 3.598 10.325 ( -0.496 1.423 0.000) 1.507 10.471 ( 0.414 0.719 0.000) 0.830 10.717 ( -0.825 -1.979 0.000) 2.144 10.870 ( -5.461 1.295 0.000) 5.612 10.921 ( 5.399 3.866 0.000) 6.640 11.051 ( 7.075 -4.348 0.000) 8.305 11.596 ( 16.642 -4.240 0.000) 17.173 12.072 ( -8.530 29.918 0.000) 31.111 12.730 ( 30.790 -13.125 0.000) 33.470 12.905 ( 10.209 3.973 0.000) 10.954 13.042 ( -7.686 -3.364 0.000) 8.390 13.603 ( 4.764 16.660 0.000) 17.328 14.181 ( 0.674 1.952 0.000) 2.065 14.418 ( 12.802 3.022 0.000) 13.154 14.702 ( -0.033 0.250 0.000) 0.252 15.020 ( 11.167 6.239 0.000) 12.791 15.803 ( 2.003 -0.387 0.000) 2.040 15.818 ( -2.154 -1.224 0.000) 2.477 15.832 ( 1.174 2.049 0.000) 2.361 16.013 ( -4.077 -2.269 0.000) 4.665 16.479 ( -7.840 -4.351 0.000) 8.966 17.112 ( 0.406 0.179 0.000) 0.444 18.180 ( -2.867 -0.996 0.000) 3.035 18.414 ( -12.315 -7.670 0.000) 14.508 20.807 ( -6.303 -1.870 0.000) 6.574 20.966 ( -2.075 -4.050 0.000) 4.550 21.089 ( 4.364 3.223 0.000) 5.425 21.771 ( -7.089 -3.648 0.000) 7.972 26.674 ( -9.455 -4.329 0.000) 10.399 26.919 ( 0.577 -2.752 0.000) 2.812 26.980 ( -1.191 1.255 0.000) 1.730 27.660 ( 0.094 0.057 0.000) 0.110 27.680 ( -0.687 -0.426 0.000) 0.809 28.137 ( -0.946 -0.546 0.000) 1.093 28.661 ( 0.063 -0.005 0.000) 0.064 28.689 ( 0.839 0.548 0.000) 1.002 28.771 ( 0.180 0.076 0.000) 0.195 28.836 ( 2.147 1.246 0.000) 2.483 29.021 ( 8.881 2.852 0.000) 9.327 29.508 ( 3.332 -0.507 0.000) 3.370 29.605 ( 0.825 9.901 0.000) 9.935 29.799 ( 5.465 -1.914 0.000) 5.791 30.033 ( 4.928 3.057 0.000) 5.800 30.830 ( -11.208 -6.433 0.000) 12.923 31.655 ( 2.287 1.403 0.000) 2.683 33.847 ( -9.321 -5.381 0.000) 10.762 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -8.219 -3.086 0.000) 8.780 1.791 ( 4.703 -3.634 0.000) 5.943 1.801 ( 8.648 9.611 0.000) 12.930 1.939 ( 1.514 1.978 0.000) 2.491 2.087 ( -5.097 -2.798 0.000) 5.815 2.150 ( -2.150 -6.357 0.000) 6.710 2.157 ( 0.822 4.726 0.000) 4.797 2.249 ( 5.029 -2.771 0.000) 5.742 2.375 ( 2.247 0.574 0.000) 2.320 2.424 ( -0.933 -1.071 0.000) 1.421 2.505 ( -1.418 1.024 0.000) 1.749 2.548 ( -14.325 -3.725 0.000) 14.801 2.590 ( -0.875 -1.089 0.000) 1.397 2.787 ( 6.844 1.185 0.000) 6.946 3.147 ( -12.711 -9.343 0.000) 15.775 3.173 ( 4.833 2.348 0.000) 5.373 3.206 ( -6.057 7.576 0.000) 9.699 3.647 ( -6.355 -17.023 0.000) 18.170 3.876 ( 15.384 15.903 0.000) 22.126 4.324 ( -16.874 -3.292 0.000) 17.192 4.518 ( 3.440 -7.880 0.000) 8.598 4.846 ( 10.687 8.779 0.000) 13.831 4.942 ( 7.952 1.296 0.000) 8.057 5.107 ( 3.349 3.939 0.000) 5.171 5.535 ( 0.044 2.529 0.000) 2.529 5.575 ( 0.064 4.984 0.000) 4.984 5.916 ( -6.426 -4.482 0.000) 7.834 5.969 ( 11.453 9.897 0.000) 15.136 6.566 ( 10.329 -6.589 0.000) 12.251 6.626 ( -10.038 -11.243 0.000) 15.072 6.847 ( -7.118 7.670 0.000) 10.464 7.091 ( 1.018 0.143 0.000) 1.028 7.476 ( 15.676 8.202 0.000) 17.692 7.773 ( -6.383 -6.168 0.000) 8.876 7.828 ( -0.577 -0.609 0.000) 0.839 7.978 ( -15.569 -6.655 0.000) 16.932 8.360 ( 5.016 1.459 0.000) 5.224 8.427 ( -9.642 -3.524 0.000) 10.266 8.597 ( -0.232 -0.123 0.000) 0.263 9.134 ( -11.743 -9.002 0.000) 14.796 9.779 ( -4.546 -1.486 0.000) 4.782 9.839 ( -3.833 2.133 0.000) 4.386 9.935 ( -5.869 -5.752 0.000) 8.217 10.350 ( 0.313 3.383 0.000) 3.398 10.356 ( 4.255 6.502 0.000) 7.771 10.488 ( 1.878 -1.733 0.000) 2.556 10.649 ( -3.737 -2.810 0.000) 4.675 10.766 ( -4.310 -2.890 0.000) 5.189 11.034 ( 3.085 2.308 0.000) 3.853 11.092 ( 2.709 -2.680 0.000) 3.811 11.760 ( 8.137 -6.122 0.000) 10.183 12.232 ( -2.778 17.060 0.000) 17.284 12.870 ( -6.637 -1.192 0.000) 6.743 13.017 ( 7.409 5.929 0.000) 9.489 13.182 ( 20.896 -13.958 0.000) 25.129 13.730 ( -2.727 12.601 0.000) 12.893 14.135 ( -6.285 -1.649 0.000) 6.498 14.707 ( 0.138 0.366 0.000) 0.391 14.845 ( 21.280 8.925 0.000) 23.076 15.282 ( 9.499 5.458 0.000) 10.956 15.771 ( -1.902 -0.737 0.000) 2.040 15.833 ( 1.457 -0.518 0.000) 1.547 15.881 ( 2.559 1.928 0.000) 3.204 15.886 ( -6.270 -3.495 0.000) 7.178 16.270 ( -9.361 -4.638 0.000) 10.447 17.115 ( -0.019 -0.115 0.000) 0.117 17.968 ( -10.875 -4.967 0.000) 11.955 18.324 ( 1.910 -0.096 0.000) 1.912 20.690 ( -4.514 -0.585 0.000) 4.552 20.867 ( -3.100 -4.503 0.000) 5.467 21.231 ( 6.604 4.349 0.000) 7.907 21.594 ( -7.710 -4.134 0.000) 8.749 26.486 ( -6.231 -2.964 0.000) 6.900 26.907 ( 0.420 -1.214 0.000) 1.285 26.969 ( -0.867 0.314 0.000) 0.922 27.661 ( 0.013 0.020 0.000) 0.024 27.668 ( -0.309 -0.231 0.000) 0.386 28.117 ( -0.595 -0.343 0.000) 0.687 28.662 ( 0.079 0.005 0.000) 0.079 28.707 ( 0.516 0.372 0.000) 0.636 28.774 ( 0.109 0.026 0.000) 0.112 28.880 ( 1.358 0.787 0.000) 1.570 29.197 ( 7.277 1.070 0.000) 7.355 29.590 ( 4.236 2.198 0.000) 4.772 29.705 ( -0.802 6.465 0.000) 6.515 29.906 ( 7.460 0.688 0.000) 7.492 30.092 ( 0.278 0.127 0.000) 0.305 30.571 ( -9.808 -5.655 0.000) 11.322 31.681 ( 0.137 0.165 0.000) 0.214 33.652 ( -6.120 -3.534 0.000) 7.067 ======================= Grid point 4 (5/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 -0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.298 ( -0.000 -0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.600 ( -0.000 -0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.853 ( -0.000 0.000 0.000) 0.000 3.194 ( 0.000 -0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 4.081 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.410 ( -0.000 -0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.418 ( 0.000 0.000 0.000) 0.000 6.636 ( 0.000 -0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 7.107 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 7.716 ( 0.000 0.000 0.000) 0.000 7.777 ( 0.000 0.000 0.000) 0.000 7.834 ( 0.000 0.000 0.000) 0.000 8.320 ( 0.000 0.000 0.000) 0.000 8.425 ( 0.000 0.000 0.000) 0.000 8.598 ( 0.000 0.000 0.000) 0.000 8.972 ( 0.000 0.000 0.000) 0.000 9.740 ( 0.000 0.000 0.000) 0.000 9.813 ( 0.000 0.000 0.000) 0.000 9.832 ( 0.000 0.000 0.000) 0.000 10.380 ( 0.000 0.000 0.000) 0.000 10.484 ( 0.000 -0.000 0.000) 0.000 10.485 ( -0.000 0.000 0.000) 0.000 10.559 ( 0.000 0.000 0.000) 0.000 10.699 ( 0.000 0.000 0.000) 0.000 11.074 ( 0.000 0.000 0.000) 0.000 11.103 ( 0.000 -0.000 0.000) 0.000 11.797 ( 0.000 0.000 0.000) 0.000 12.297 ( 0.000 0.000 0.000) 0.000 12.797 ( 0.000 0.000 0.000) 0.000 13.165 ( 0.000 0.000 0.000) 0.000 13.244 ( 0.000 -0.000 0.000) 0.000 13.867 ( 0.000 -0.000 0.000) 0.000 13.977 ( 0.000 0.000 0.000) 0.000 14.711 ( 0.000 0.000 0.000) 0.000 15.143 ( 0.000 0.000 0.000) 0.000 15.410 ( 0.000 0.000 0.000) 0.000 15.725 ( 0.000 0.000 0.000) 0.000 15.795 ( 0.000 0.000 0.000) 0.000 15.842 ( 0.000 0.000 0.000) 0.000 15.951 ( 0.000 0.000 0.000) 0.000 16.113 ( 0.000 -0.000 0.000) 0.000 17.114 ( 0.000 0.000 0.000) 0.000 17.834 ( 0.000 0.000 0.000) 0.000 18.351 ( 0.000 0.000 0.000) 0.000 20.646 ( 0.000 0.000 0.000) 0.000 20.805 ( 0.000 0.000 0.000) 0.000 21.392 ( 0.000 0.000 0.000) 0.000 21.425 ( 0.000 0.000 0.000) 0.000 26.411 ( 0.000 0.000 0.000) 0.000 26.906 ( 0.000 0.000 0.000) 0.000 26.961 ( 0.000 0.000 0.000) 0.000 27.661 ( 0.000 0.000 0.000) 0.000 27.664 ( 0.000 0.000 0.000) 0.000 28.110 ( 0.000 0.000 0.000) 0.000 28.663 ( 0.000 0.000 0.000) 0.000 28.714 ( 0.000 0.000 0.000) 0.000 28.775 ( 0.000 0.000 0.000) 0.000 28.897 ( 0.000 0.000 0.000) 0.000 29.273 ( 0.000 0.000 0.000) 0.000 29.657 ( 0.000 -0.000 0.000) 0.000 29.721 ( 0.000 0.000 0.000) 0.000 30.004 ( 0.000 0.000 0.000) 0.000 30.093 ( 0.000 0.000 0.000) 0.000 30.421 ( 0.000 0.000 0.000) 0.000 31.680 ( 0.000 0.000 0.000) 0.000 33.575 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 14.665 24.822 0.000) 28.831 1.324 ( 15.751 25.347 0.000) 29.842 1.849 ( -4.076 -9.955 0.000) 10.757 2.009 ( -4.991 -4.292 0.000) 6.583 2.019 ( 16.916 33.226 0.000) 37.284 2.046 ( -0.988 -5.797 0.000) 5.880 2.192 ( -2.335 0.684 0.000) 2.433 2.283 ( -1.813 -2.216 0.000) 2.863 2.401 ( 0.175 -3.478 0.000) 3.482 2.443 ( 0.543 3.106 0.000) 3.153 2.536 ( 0.014 -0.683 0.000) 0.683 2.544 ( -4.650 -5.713 0.000) 7.367 2.683 ( -1.246 -0.014 0.000) 1.247 3.005 ( -2.707 -4.501 0.000) 5.252 3.037 ( 6.320 13.104 0.000) 14.549 3.078 ( -3.503 -16.092 0.000) 16.469 3.272 ( 3.894 1.871 0.000) 4.320 3.450 ( -3.951 -4.349 0.000) 5.876 4.258 ( -6.673 0.630 0.000) 6.703 4.563 ( -8.657 -3.896 0.000) 9.493 4.663 ( -3.030 -16.992 0.000) 17.260 4.749 ( 5.072 0.296 0.000) 5.081 4.940 ( 4.663 5.235 0.000) 7.011 5.172 ( -10.576 -16.730 0.000) 19.792 5.305 ( 7.146 6.117 0.000) 9.407 5.399 ( -4.988 -5.966 0.000) 7.777 5.588 ( 5.802 14.133 0.000) 15.277 6.080 ( -1.611 -2.932 0.000) 3.345 6.392 ( -0.143 6.258 0.000) 6.259 6.787 ( 14.265 11.148 0.000) 18.104 6.923 ( 6.020 18.203 0.000) 19.173 6.926 ( -3.196 -5.247 0.000) 6.144 7.063 ( 0.323 0.736 0.000) 0.804 7.820 ( 0.056 0.133 0.000) 0.144 7.925 ( -1.875 -3.279 0.000) 3.777 8.154 ( 3.344 6.340 0.000) 7.168 8.651 ( -1.974 -3.419 0.000) 3.948 8.707 ( -17.362 -29.744 0.000) 34.440 9.040 ( -16.376 -27.352 0.000) 31.879 9.597 ( -10.826 -13.932 0.000) 17.643 9.908 ( 2.526 -4.075 0.000) 4.795 9.985 ( -3.771 -9.052 0.000) 9.806 10.130 ( -2.483 2.983 0.000) 3.881 10.230 ( 0.365 -4.062 0.000) 4.079 10.316 ( 1.541 -0.284 0.000) 1.567 10.427 ( -0.698 -2.059 0.000) 2.174 10.786 ( -0.031 4.193 0.000) 4.194 10.813 ( -2.300 -6.617 0.000) 7.005 10.848 ( 3.867 3.282 0.000) 5.072 11.141 ( 1.764 12.449 0.000) 12.573 11.485 ( -4.763 12.648 0.000) 13.515 11.975 ( 29.603 -4.907 0.000) 30.007 12.602 ( -11.882 27.839 0.000) 30.269 12.840 ( 4.749 6.068 0.000) 7.705 13.153 ( -4.535 -3.498 0.000) 5.727 13.593 ( 23.779 18.621 0.000) 30.203 14.163 ( 2.026 1.018 0.000) 2.268 14.298 ( -3.904 1.340 0.000) 4.128 14.716 ( 0.830 1.011 0.000) 1.308 14.932 ( 4.831 8.740 0.000) 9.986 15.799 ( -0.388 1.472 0.000) 1.522 15.821 ( 2.426 2.209 0.000) 3.281 15.832 ( -1.205 -2.099 0.000) 2.420 16.037 ( -1.968 -3.505 0.000) 4.020 16.531 ( -3.586 -6.379 0.000) 7.318 17.105 ( -0.074 -0.066 0.000) 0.099 18.195 ( 0.390 0.196 0.000) 0.437 18.500 ( -9.192 -15.582 0.000) 18.091 20.868 ( -0.534 -5.729 0.000) 5.754 20.954 ( -3.724 -0.054 0.000) 3.724 21.071 ( 1.795 2.098 0.000) 2.761 21.808 ( -3.720 -7.091 0.000) 8.008 26.738 ( -3.973 -9.369 0.000) 10.177 26.907 ( -3.119 -0.212 0.000) 3.126 26.988 ( 0.954 -1.032 0.000) 1.406 27.659 ( 0.075 0.127 0.000) 0.147 27.685 ( -0.465 -0.772 0.000) 0.902 28.143 ( -0.555 -0.962 0.000) 1.110 28.662 ( 0.045 0.159 0.000) 0.165 28.680 ( 0.359 0.517 0.000) 0.630 28.775 ( 0.353 0.650 0.000) 0.740 28.818 ( 1.121 1.928 0.000) 2.230 28.981 ( 3.665 9.398 0.000) 10.088 29.469 ( -0.076 1.903 0.000) 1.904 29.599 ( 7.375 0.307 0.000) 7.382 29.778 ( -1.068 6.164 0.000) 6.256 30.001 ( 3.915 6.357 0.000) 7.466 30.901 ( -6.493 -11.306 0.000) 13.038 31.631 ( 1.559 2.583 0.000) 3.017 33.907 ( -5.392 -9.339 0.000) 10.784 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -16.448 -2.719 0.000) 16.672 1.619 ( 8.572 0.941 0.000) 8.624 1.775 ( 10.820 14.459 0.000) 18.059 1.908 ( 4.768 2.766 0.000) 5.512 2.040 ( 3.786 -3.564 0.000) 5.199 2.186 ( -6.687 0.817 0.000) 6.736 2.187 ( -1.915 -0.975 0.000) 2.149 2.199 ( -2.083 -0.126 0.000) 2.087 2.379 ( 1.381 -4.527 0.000) 4.733 2.412 ( -4.062 -1.299 0.000) 4.264 2.535 ( 0.378 0.423 0.000) 0.567 2.632 ( -1.560 4.487 0.000) 4.750 2.675 ( 4.930 0.833 0.000) 5.000 2.763 ( -12.884 -5.453 0.000) 13.990 3.006 ( 8.050 -16.886 0.000) 18.707 3.260 ( 0.967 20.311 0.000) 20.334 3.302 ( -7.008 -7.594 0.000) 10.333 3.691 ( 25.606 17.602 0.000) 31.072 3.905 ( -23.652 -0.044 0.000) 23.652 4.382 ( -1.769 -5.971 0.000) 6.227 4.638 ( -7.739 -6.454 0.000) 10.077 4.801 ( -0.604 1.087 0.000) 1.243 4.844 ( 1.666 5.734 0.000) 5.971 5.077 ( 3.992 3.578 0.000) 5.361 5.352 ( 8.262 -13.104 0.000) 15.491 5.503 ( 9.507 -0.641 0.000) 9.528 5.887 ( 8.733 14.039 0.000) 16.534 6.005 ( -5.025 -2.057 0.000) 5.430 6.354 ( -0.493 -6.648 0.000) 6.666 6.733 ( -10.401 -7.751 0.000) 12.972 7.072 ( 0.524 -0.251 0.000) 0.581 7.093 ( -1.049 14.076 0.000) 14.115 7.272 ( 16.834 12.582 0.000) 21.017 7.811 ( -5.588 -6.341 0.000) 8.452 7.821 ( 0.210 -0.552 0.000) 0.590 8.086 ( -11.507 -19.201 0.000) 22.385 8.350 ( 0.934 5.722 0.000) 5.798 8.555 ( -11.800 -11.466 0.000) 16.454 8.605 ( -0.691 -0.394 0.000) 0.795 9.253 ( -11.189 -11.068 0.000) 15.738 9.835 ( -3.810 -5.094 0.000) 6.361 9.872 ( -0.992 -5.334 0.000) 5.426 10.011 ( -8.443 -2.049 0.000) 8.688 10.265 ( 5.580 -5.543 0.000) 7.865 10.386 ( 3.128 3.249 0.000) 4.510 10.432 ( 2.242 2.253 0.000) 3.178 10.666 ( -1.040 -12.836 0.000) 12.878 10.779 ( -5.646 5.370 0.000) 7.792 10.966 ( 5.702 0.218 0.000) 5.706 11.164 ( -6.875 7.618 0.000) 10.262 11.598 ( 5.981 3.963 0.000) 7.174 12.452 ( 15.366 -0.483 0.000) 15.373 12.713 ( 2.804 15.533 0.000) 15.784 12.931 ( -1.274 2.753 0.000) 3.034 13.040 ( 0.180 3.169 0.000) 3.175 13.997 ( -8.432 12.864 0.000) 15.381 14.240 ( -5.638 3.532 0.000) 6.653 14.421 ( 30.436 2.047 0.000) 30.505 14.745 ( -0.581 3.629 0.000) 3.676 15.127 ( 9.123 3.251 0.000) 9.685 15.788 ( -1.240 -1.416 0.000) 1.882 15.800 ( 0.064 -0.355 0.000) 0.361 15.896 ( 1.471 3.889 0.000) 4.158 15.938 ( -4.135 -4.993 0.000) 6.483 16.391 ( -5.882 -2.613 0.000) 6.436 17.088 ( 0.008 -2.890 0.000) 2.890 18.143 ( -12.018 -3.885 0.000) 12.630 18.244 ( 3.203 -5.720 0.000) 6.556 20.776 ( -4.212 -2.955 0.000) 5.145 20.883 ( -3.383 -1.461 0.000) 3.685 21.151 ( 5.001 2.366 0.000) 5.532 21.646 ( -5.207 -7.958 0.000) 9.510 26.558 ( -5.827 -6.336 0.000) 8.608 26.873 ( 0.124 -1.353 0.000) 1.359 26.975 ( -0.488 -1.658 0.000) 1.728 27.660 ( 0.029 0.017 0.000) 0.033 27.671 ( -0.370 -0.428 0.000) 0.566 28.123 ( -0.580 -0.683 0.000) 0.896 28.664 ( -0.096 0.256 0.000) 0.274 28.692 ( 0.740 -0.272 0.000) 0.789 28.788 ( -0.181 1.458 0.000) 1.470 28.859 ( 1.542 0.911 0.000) 1.791 29.156 ( 3.855 10.405 0.000) 11.096 29.539 ( 3.883 2.976 0.000) 4.892 29.748 ( 7.810 -1.509 0.000) 7.955 29.830 ( -0.829 9.425 0.000) 9.461 30.092 ( 1.033 1.950 0.000) 2.206 30.655 ( -8.053 -9.706 0.000) 12.612 31.655 ( 0.736 -1.663 0.000) 1.819 33.709 ( -5.900 -7.031 0.000) 9.178 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -3.297 12.954 0.000) 13.367 1.642 ( 1.199 -5.907 0.000) 6.027 1.916 ( -1.011 -3.818 0.000) 3.950 2.021 ( 4.514 -2.003 0.000) 4.938 2.060 ( -5.852 8.424 0.000) 10.257 2.107 ( -1.678 -0.311 0.000) 1.707 2.148 ( 3.301 -1.127 0.000) 3.488 2.271 ( 2.747 0.898 0.000) 2.890 2.359 ( 1.431 -3.799 0.000) 4.059 2.415 ( -10.837 -5.414 0.000) 12.114 2.509 ( 8.092 9.821 0.000) 12.725 2.545 ( -1.406 1.805 0.000) 2.288 2.582 ( -2.266 0.392 0.000) 2.300 2.755 ( 5.213 -3.520 0.000) 6.290 2.942 ( -2.830 -10.922 0.000) 11.282 3.051 ( -6.648 -11.677 0.000) 13.436 3.456 ( -6.407 23.713 0.000) 24.564 3.593 ( -6.986 0.224 0.000) 6.989 4.009 ( -0.363 -2.190 0.000) 2.220 4.394 ( -14.494 11.697 0.000) 18.625 4.628 ( 10.070 18.913 0.000) 21.427 4.964 ( 7.477 0.586 0.000) 7.499 5.006 ( 16.062 6.627 0.000) 17.376 5.149 ( 2.036 -1.055 0.000) 2.293 5.397 ( 9.555 -12.397 0.000) 15.652 5.494 ( -8.375 -10.855 0.000) 13.710 5.856 ( -6.703 -0.868 0.000) 6.759 6.008 ( 2.812 -17.604 0.000) 17.827 6.315 ( 9.009 -14.345 0.000) 16.939 6.581 ( -3.791 14.356 0.000) 14.848 7.088 ( 1.841 -0.096 0.000) 1.844 7.138 ( -9.974 15.786 0.000) 18.673 7.603 ( -4.303 -9.910 0.000) 10.804 7.629 ( 10.282 4.850 0.000) 11.369 7.805 ( -1.560 -0.809 0.000) 1.757 7.814 ( -2.451 -7.813 0.000) 8.188 8.301 ( -2.029 -7.332 0.000) 7.608 8.492 ( -1.198 9.034 0.000) 9.113 8.604 ( -0.161 0.752 0.000) 0.769 9.026 ( -5.142 -1.652 0.000) 5.401 9.770 ( -0.846 1.032 0.000) 1.334 9.787 ( -0.927 -6.001 0.000) 6.072 9.847 ( -5.297 -2.686 0.000) 5.939 10.274 ( 5.815 -11.479 0.000) 12.868 10.404 ( 0.713 -8.646 0.000) 8.676 10.548 ( 3.037 8.013 0.000) 8.569 10.598 ( 1.284 1.204 0.000) 1.761 10.705 ( -7.845 4.553 0.000) 9.070 11.037 ( 3.006 -2.081 0.000) 3.656 11.140 ( -1.483 3.609 0.000) 3.901 11.728 ( 4.559 2.099 0.000) 5.019 12.513 ( -5.675 7.898 0.000) 9.725 12.752 ( -7.094 -5.336 0.000) 8.876 13.009 ( 11.513 -3.823 0.000) 12.131 13.293 ( 8.381 18.015 0.000) 19.870 13.923 ( -5.779 2.974 0.000) 6.500 14.105 ( -10.610 0.425 0.000) 10.618 14.763 ( -2.414 4.931 0.000) 5.490 14.930 ( 19.948 -0.684 0.000) 19.960 15.289 ( 8.208 -4.747 0.000) 9.482 15.759 ( -2.059 -0.568 0.000) 2.136 15.801 ( 1.215 -1.609 0.000) 2.016 15.802 ( -3.192 -3.695 0.000) 4.883 15.935 ( 0.419 0.696 0.000) 0.812 16.293 ( -8.055 8.455 0.000) 11.678 17.057 ( 2.116 -5.734 0.000) 6.112 17.922 ( -8.064 1.016 0.000) 8.128 18.290 ( 4.459 -3.046 0.000) 5.401 20.674 ( -3.195 -2.374 0.000) 3.981 20.832 ( -1.997 2.741 0.000) 3.391 21.295 ( 7.995 1.750 0.000) 8.184 21.462 ( -5.692 -8.073 0.000) 9.878 26.429 ( -2.803 -2.303 0.000) 3.628 26.875 ( 1.500 -1.456 0.000) 2.091 26.949 ( 0.103 -2.185 0.000) 2.187 27.661 ( 0.024 -0.009 0.000) 0.025 27.663 ( -0.088 -0.170 0.000) 0.191 28.110 ( -0.207 -0.283 0.000) 0.351 28.665 ( -0.077 0.218 0.000) 0.231 28.699 ( 0.668 -0.841 0.000) 1.074 28.797 ( -0.781 1.795 0.000) 1.957 28.886 ( 0.912 -0.206 0.000) 0.935 29.315 ( 1.144 9.922 0.000) 9.988 29.629 ( 2.063 1.554 0.000) 2.583 29.778 ( -1.682 0.344 0.000) 1.717 29.976 ( 4.406 4.361 0.000) 6.200 30.098 ( -0.328 1.069 0.000) 1.118 30.435 ( -5.059 -6.909 0.000) 8.563 31.640 ( 1.377 -3.783 0.000) 4.026 33.579 ( -2.102 -3.090 0.000) 3.737 ======================= Grid point 13 (9/36) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -9.388 5.160 0.000) 10.713 1.761 ( 10.600 3.267 0.000) 11.092 1.908 ( -7.052 -1.107 0.000) 7.139 1.909 ( 0.621 -1.285 0.000) 1.427 2.081 ( -2.115 -1.273 0.000) 2.469 2.139 ( -1.039 0.589 0.000) 1.195 2.174 ( 2.395 5.754 0.000) 6.232 2.238 ( 0.818 -3.293 0.000) 3.393 2.357 ( 2.660 -3.737 0.000) 4.587 2.371 ( 8.792 2.796 0.000) 9.226 2.521 ( -1.633 1.531 0.000) 2.238 2.592 ( -16.835 -1.146 0.000) 16.874 2.593 ( 0.844 1.880 0.000) 2.061 2.791 ( 2.700 -4.762 0.000) 5.475 2.894 ( 14.292 -3.693 0.000) 14.761 3.002 ( 9.179 0.076 0.000) 9.179 3.494 ( -16.965 23.300 0.000) 28.822 3.689 ( 11.864 8.053 0.000) 14.339 3.907 ( -4.768 -9.737 0.000) 10.842 4.341 ( -8.329 15.853 0.000) 17.907 4.720 ( -11.633 8.526 0.000) 14.423 5.015 ( -17.535 -13.270 0.000) 21.990 5.022 ( -1.475 -2.043 0.000) 2.520 5.107 ( -2.017 -5.279 0.000) 5.651 5.355 ( 4.505 -14.684 0.000) 15.359 5.456 ( 10.262 -0.724 0.000) 10.287 5.875 ( 4.320 5.093 0.000) 6.679 5.894 ( 9.204 -11.167 0.000) 14.471 6.374 ( 13.524 -14.584 0.000) 19.890 6.684 ( -3.444 10.729 0.000) 11.268 7.087 ( -13.632 15.922 0.000) 20.961 7.102 ( -1.002 -0.845 0.000) 1.310 7.634 ( -8.564 -5.630 0.000) 10.249 7.640 ( 15.266 1.046 0.000) 15.302 7.771 ( 4.240 -4.257 0.000) 6.008 7.811 ( 1.606 1.003 0.000) 1.893 8.276 ( 5.631 -2.706 0.000) 6.248 8.504 ( -6.321 6.122 0.000) 8.800 8.604 ( -0.581 0.509 0.000) 0.772 9.048 ( 5.719 4.094 0.000) 7.034 9.746 ( 2.466 -3.377 0.000) 4.181 9.750 ( -0.593 0.760 0.000) 0.964 9.881 ( 6.118 4.865 0.000) 7.817 10.246 ( 4.414 -11.466 0.000) 12.286 10.328 ( 1.467 -7.053 0.000) 7.204 10.564 ( -6.876 0.525 0.000) 6.896 10.648 ( 2.299 0.335 0.000) 2.323 10.711 ( 0.553 10.100 0.000) 10.116 11.029 ( -0.155 -4.193 0.000) 4.196 11.184 ( 0.416 5.359 0.000) 5.375 11.794 ( 2.442 -2.412 0.000) 3.433 12.388 ( -19.164 7.519 0.000) 20.587 12.673 ( 8.085 -6.737 0.000) 10.523 13.065 ( -0.034 -2.005 0.000) 2.006 13.604 ( 3.754 15.605 0.000) 16.050 13.700 ( -17.406 -4.202 0.000) 17.906 14.058 ( 3.169 3.432 0.000) 4.671 14.759 ( -3.298 4.326 0.000) 5.440 14.983 ( -6.521 -14.051 0.000) 15.491 15.289 ( 0.022 -9.282 0.000) 9.282 15.739 ( 2.092 1.140 0.000) 2.382 15.806 ( 1.314 -1.729 0.000) 2.172 15.810 ( 3.930 1.052 0.000) 4.069 15.944 ( -0.401 -0.172 0.000) 0.436 16.280 ( -4.104 11.143 0.000) 11.875 17.059 ( 3.986 -4.585 0.000) 6.076 17.903 ( 2.039 6.222 0.000) 6.548 18.308 ( 1.430 -4.153 0.000) 4.393 20.645 ( 1.662 0.533 0.000) 1.745 20.871 ( 1.194 5.008 0.000) 5.149 21.279 ( -5.389 -6.962 0.000) 8.805 21.464 ( 9.001 0.847 0.000) 9.041 26.422 ( 2.901 0.978 0.000) 3.061 26.888 ( 1.498 -1.454 0.000) 2.088 26.942 ( 1.357 -1.447 0.000) 1.983 27.661 ( -0.001 -0.032 0.000) 0.032 27.664 ( 0.221 0.013 0.000) 0.221 28.110 ( 0.348 0.037 0.000) 0.350 28.665 ( -0.117 0.215 0.000) 0.245 28.698 ( 0.339 -1.042 0.000) 1.095 28.797 ( -1.140 1.579 0.000) 1.947 28.886 ( -0.279 -0.896 0.000) 0.938 29.367 ( -6.719 7.513 0.000) 10.079 29.605 ( -2.621 -4.037 0.000) 4.814 29.723 ( -4.302 -0.157 0.000) 4.305 29.993 ( -2.730 -0.583 0.000) 2.792 30.109 ( -1.344 1.071 0.000) 1.718 30.434 ( 8.562 0.931 0.000) 8.613 31.640 ( 2.520 -3.121 0.000) 4.011 33.579 ( 3.727 0.275 0.000) 3.737 ======================= Grid point 14 (10/36) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 6.515 6.961 0.000) 9.534 1.720 ( -15.395 1.143 0.000) 15.437 1.753 ( -11.777 -1.912 0.000) 11.931 1.910 ( 4.834 -4.459 0.000) 6.577 2.034 ( -0.003 -2.764 0.000) 2.764 2.192 ( 3.062 1.448 0.000) 3.387 2.235 ( 2.224 -2.789 0.000) 3.567 2.273 ( 2.143 4.392 0.000) 4.887 2.360 ( 2.486 -5.716 0.000) 6.233 2.444 ( 0.847 2.445 0.000) 2.588 2.522 ( -0.121 1.084 0.000) 1.091 2.616 ( -3.504 1.598 0.000) 3.851 2.662 ( 13.575 11.211 0.000) 17.605 2.719 ( -5.007 -4.145 0.000) 6.500 2.967 ( 8.809 -10.103 0.000) 13.404 3.291 ( 12.154 3.689 0.000) 12.702 3.334 ( -22.021 15.310 0.000) 26.821 3.532 ( -18.986 -14.671 0.000) 23.994 4.092 ( 13.831 13.827 0.000) 19.557 4.411 ( 3.620 5.936 0.000) 6.953 4.541 ( 2.775 -12.133 0.000) 12.447 4.790 ( -8.961 6.792 0.000) 11.244 4.916 ( 0.204 -0.508 0.000) 0.547 5.050 ( -3.104 -0.324 0.000) 3.121 5.337 ( 8.465 -12.249 0.000) 14.889 5.407 ( -4.034 -3.385 0.000) 5.266 5.895 ( -11.234 -0.532 0.000) 11.246 6.000 ( 3.846 3.048 0.000) 4.908 6.450 ( 7.049 -9.742 0.000) 12.024 6.775 ( 7.758 2.210 0.000) 8.066 6.978 ( -14.960 12.120 0.000) 19.253 7.077 ( -0.339 -0.884 0.000) 0.947 7.319 ( -17.340 -6.926 0.000) 18.672 7.823 ( 0.172 -0.635 0.000) 0.658 7.837 ( 5.586 -0.012 0.000) 5.586 8.060 ( 23.154 2.086 0.000) 23.248 8.374 ( -1.767 0.271 0.000) 1.788 8.535 ( 15.079 6.342 0.000) 16.358 8.605 ( 0.696 0.410 0.000) 0.807 9.287 ( 15.714 2.086 0.000) 15.852 9.805 ( 4.180 2.198 0.000) 4.723 9.817 ( 6.170 1.790 0.000) 6.425 10.077 ( 7.131 7.041 0.000) 10.022 10.196 ( 1.134 -7.779 0.000) 7.861 10.312 ( -0.271 0.827 0.000) 0.870 10.450 ( -3.513 -2.210 0.000) 4.150 10.700 ( 7.143 -5.154 0.000) 8.809 10.801 ( -1.625 7.634 0.000) 7.805 10.949 ( -2.981 -5.202 0.000) 5.996 11.233 ( -2.755 6.300 0.000) 6.876 11.742 ( 0.399 -15.210 0.000) 15.215 12.078 ( -22.540 11.930 0.000) 25.503 12.802 ( 8.414 -2.841 0.000) 8.881 13.021 ( -5.978 1.637 0.000) 6.198 13.249 ( -13.431 -16.457 0.000) 21.242 13.798 ( -11.824 26.330 0.000) 28.863 14.146 ( 3.356 -1.080 0.000) 3.525 14.558 ( -15.899 -17.663 0.000) 23.764 14.739 ( -2.770 2.521 0.000) 3.745 15.131 ( -7.341 -6.316 0.000) 9.685 15.786 ( 2.142 0.533 0.000) 2.207 15.812 ( 0.743 -1.122 0.000) 1.345 15.892 ( -5.097 1.018 0.000) 5.198 15.935 ( 6.429 1.211 0.000) 6.542 16.384 ( 5.684 4.256 0.000) 7.101 17.090 ( 2.430 -1.532 0.000) 2.873 18.103 ( 9.627 7.245 0.000) 12.049 18.283 ( 3.108 -4.322 0.000) 5.323 20.736 ( 5.087 3.524 0.000) 6.188 20.941 ( 2.279 0.388 0.000) 2.311 21.138 ( -4.071 -2.870 0.000) 4.981 21.639 ( 9.363 0.831 0.000) 9.400 26.545 ( 8.170 2.408 0.000) 8.518 26.899 ( 1.827 -2.158 0.000) 2.828 26.962 ( 1.191 0.430 0.000) 1.266 27.660 ( -0.020 -0.009 0.000) 0.022 27.671 ( 0.538 0.067 0.000) 0.542 28.123 ( 0.882 0.161 0.000) 0.896 28.665 ( -0.188 0.192 0.000) 0.269 28.690 ( -0.121 -0.734 0.000) 0.744 28.789 ( -1.170 0.860 0.000) 1.452 28.859 ( -1.562 -0.878 0.000) 1.792 29.211 ( -12.665 -0.635 0.000) 12.681 29.526 ( -2.243 -1.999 0.000) 3.005 29.636 ( -5.169 1.517 0.000) 5.387 29.903 ( -5.486 -1.119 0.000) 5.599 30.091 ( -2.416 0.127 0.000) 2.419 30.655 ( 12.403 2.131 0.000) 12.585 31.654 ( 1.077 -1.397 0.000) 1.764 33.709 ( 9.039 1.594 0.000) 9.178 ======================= Grid point 19 (11/36) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 6.960 0.120 0.000) 6.961 1.669 ( -8.695 5.163 0.000) 10.113 1.926 ( 4.952 2.420 0.000) 5.511 1.962 ( -1.971 -3.213 0.000) 3.769 1.976 ( 1.980 1.238 0.000) 2.335 2.176 ( 0.505 1.765 0.000) 1.836 2.233 ( -4.859 1.511 0.000) 5.088 2.241 ( 1.726 -0.170 0.000) 1.734 2.293 ( 0.818 -2.790 0.000) 2.907 2.462 ( 2.961 0.404 0.000) 2.988 2.546 ( 1.445 0.786 0.000) 1.645 2.582 ( -5.231 -4.845 0.000) 7.130 2.640 ( 1.133 -1.734 0.000) 2.071 2.686 ( -4.655 -0.391 0.000) 4.671 2.736 ( -1.509 -6.361 0.000) 6.537 3.121 ( -2.077 -7.477 0.000) 7.760 3.719 ( 0.158 13.136 0.000) 13.137 3.741 ( -15.306 -17.561 0.000) 23.296 4.067 ( 30.205 19.570 0.000) 35.991 4.434 ( -4.913 14.780 0.000) 15.575 4.661 ( 10.555 5.096 0.000) 11.721 4.863 ( -4.545 6.530 0.000) 7.956 5.023 ( 4.949 11.145 0.000) 12.194 5.054 ( 0.972 -4.464 0.000) 4.568 5.200 ( 1.260 -0.145 0.000) 1.268 5.439 ( 1.450 -5.023 0.000) 5.228 5.844 ( -7.511 -20.344 0.000) 21.686 5.965 ( -1.519 -2.524 0.000) 2.946 6.141 ( -10.203 -11.999 0.000) 15.750 6.754 ( 1.412 10.222 0.000) 10.320 7.072 ( -0.652 0.762 0.000) 1.003 7.339 ( 8.649 8.327 0.000) 12.006 7.519 ( 3.755 9.903 0.000) 10.591 7.619 ( -11.152 -14.124 0.000) 17.996 7.761 ( -1.821 -8.896 0.000) 9.081 7.814 ( -0.253 0.070 0.000) 0.262 8.258 ( -3.413 -8.438 0.000) 9.103 8.586 ( 4.185 8.817 0.000) 9.760 8.611 ( 0.385 0.649 0.000) 0.755 9.063 ( -5.140 -7.346 0.000) 8.966 9.760 ( 0.188 -3.308 0.000) 3.313 9.766 ( 0.442 -0.693 0.000) 0.822 9.976 ( -6.690 -3.113 0.000) 7.379 10.077 ( -0.130 -7.911 0.000) 7.912 10.215 ( -4.606 -13.434 0.000) 14.202 10.567 ( 4.228 8.037 0.000) 9.081 10.688 ( 4.245 9.350 0.000) 10.268 10.861 ( -1.512 0.719 0.000) 1.674 10.941 ( 1.154 -1.181 0.000) 1.651 11.218 ( -5.012 -2.701 0.000) 5.693 11.718 ( 0.663 5.700 0.000) 5.738 12.485 ( 5.465 3.337 0.000) 6.403 12.740 ( 11.681 -3.262 0.000) 12.128 12.996 ( -8.975 1.081 0.000) 9.040 13.385 ( 0.167 21.117 0.000) 21.118 14.027 ( -2.161 -4.887 0.000) 5.344 14.172 ( 9.920 -6.549 0.000) 11.887 14.690 ( 1.324 14.755 0.000) 14.814 14.838 ( 3.141 4.791 0.000) 5.729 15.151 ( -0.593 -0.645 0.000) 0.876 15.761 ( 0.146 -1.320 0.000) 1.328 15.786 ( -0.704 -0.749 0.000) 1.027 15.821 ( -3.289 -5.139 0.000) 6.102 15.940 ( -0.553 -0.384 0.000) 0.673 16.432 ( 4.413 6.555 0.000) 7.902 16.986 ( -3.939 -6.527 0.000) 7.624 18.034 ( 0.330 -3.884 0.000) 3.898 18.206 ( -2.675 -0.297 0.000) 2.691 20.672 ( -1.200 -5.031 0.000) 5.172 20.919 ( -1.468 2.796 0.000) 3.158 21.195 ( 3.101 2.563 0.000) 4.023 21.468 ( -4.942 -8.409 0.000) 9.754 26.441 ( -1.984 -4.221 0.000) 4.664 26.859 ( -0.948 -0.104 0.000) 0.954 26.927 ( -1.018 -2.496 0.000) 2.696 27.660 ( 0.007 -0.020 0.000) 0.021 27.664 ( -0.171 -0.219 0.000) 0.278 28.111 ( -0.246 -0.428 0.000) 0.494 28.669 ( 0.040 0.198 0.000) 0.202 28.685 ( -0.073 -0.274 0.000) 0.283 28.820 ( 0.750 1.326 0.000) 1.523 28.871 ( 0.129 0.216 0.000) 0.252 29.420 ( 2.319 13.243 0.000) 13.445 29.596 ( 4.750 1.417 0.000) 4.957 29.735 ( 3.343 0.589 0.000) 3.395 29.980 ( 1.262 4.040 0.000) 4.233 30.117 ( 0.289 1.555 0.000) 1.581 30.446 ( -5.642 -9.788 0.000) 11.298 31.597 ( -1.751 -3.134 0.000) 3.590 33.583 ( -2.636 -4.565 0.000) 5.272 ======================= Grid point 20 (12/36) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -2.930 0.651 0.000) 3.001 1.649 ( 2.180 1.071 0.000) 2.429 1.906 ( 1.201 0.045 0.000) 1.202 1.960 ( -0.448 -1.366 0.000) 1.438 2.098 ( 0.373 8.496 0.000) 8.504 2.206 ( -0.077 1.859 0.000) 1.860 2.212 ( -0.899 4.304 0.000) 4.397 2.262 ( -7.715 -2.222 0.000) 8.029 2.282 ( -1.583 -0.675 0.000) 1.721 2.285 ( 1.340 -3.181 0.000) 3.452 2.555 ( 11.784 -12.783 0.000) 17.385 2.576 ( -2.028 1.238 0.000) 2.376 2.599 ( -0.241 1.341 0.000) 1.363 2.667 ( 3.742 -4.348 0.000) 5.737 2.838 ( -0.680 2.283 0.000) 2.382 3.010 ( -9.360 10.194 0.000) 13.840 3.439 ( 9.979 -13.348 0.000) 16.666 3.793 ( 0.539 1.007 0.000) 1.143 4.290 ( -23.093 35.292 0.000) 42.176 4.708 ( -8.217 12.412 0.000) 14.885 4.940 ( 2.298 -1.036 0.000) 2.521 5.011 ( 0.553 -3.059 0.000) 3.109 5.059 ( 2.312 -5.247 0.000) 5.734 5.069 ( 13.892 -9.291 0.000) 16.712 5.185 ( -5.760 4.231 0.000) 7.147 5.232 ( 0.198 -2.712 0.000) 2.720 5.556 ( 6.494 -18.233 0.000) 19.355 5.870 ( -0.414 2.419 0.000) 2.454 6.013 ( 7.703 -12.624 0.000) 14.789 6.902 ( -5.817 11.574 0.000) 12.954 7.091 ( 2.595 -0.872 0.000) 2.738 7.384 ( 4.392 -8.471 0.000) 9.542 7.434 ( -7.540 11.407 0.000) 13.674 7.630 ( 2.762 -4.095 0.000) 4.940 7.691 ( 1.093 -3.201 0.000) 3.382 7.815 ( -0.393 0.911 0.000) 0.992 8.172 ( 1.606 -3.564 0.000) 3.909 8.620 ( -0.301 0.517 0.000) 0.598 8.709 ( -5.649 10.442 0.000) 11.873 8.962 ( 3.741 -6.251 0.000) 7.285 9.747 ( -3.408 4.849 0.000) 5.927 9.814 ( -2.810 -0.150 0.000) 2.814 9.844 ( 0.472 5.675 0.000) 5.694 10.031 ( 5.281 -10.753 0.000) 11.979 10.054 ( 8.672 -16.232 0.000) 18.403 10.692 ( -2.314 4.054 0.000) 4.668 10.808 ( -2.873 5.876 0.000) 6.540 10.833 ( -7.846 12.920 0.000) 15.116 10.950 ( 2.901 -5.760 0.000) 6.450 11.129 ( 4.751 -5.521 0.000) 7.284 11.776 ( -0.132 1.375 0.000) 1.381 12.506 ( 2.976 -3.819 0.000) 4.841 12.795 ( -12.987 7.023 0.000) 14.764 12.970 ( 6.913 -1.739 0.000) 7.129 13.587 ( 3.569 3.546 0.000) 5.031 13.972 ( -5.853 8.279 0.000) 10.139 14.120 ( -4.315 -1.080 0.000) 4.448 14.833 ( 5.939 -6.641 0.000) 8.909 14.904 ( -4.720 7.886 0.000) 9.191 15.132 ( 5.159 -8.742 0.000) 10.150 15.742 ( -1.359 0.003 0.000) 1.359 15.766 ( 1.472 -0.755 0.000) 1.654 15.776 ( 0.443 -0.641 0.000) 0.779 15.922 ( 0.557 -0.751 0.000) 0.935 16.550 ( -7.865 13.159 0.000) 15.330 16.882 ( 6.019 -10.209 0.000) 11.851 18.009 ( -4.679 6.467 0.000) 7.982 18.192 ( 4.506 -6.201 0.000) 7.665 20.619 ( 0.443 -1.637 0.000) 1.696 20.938 ( -1.784 4.942 0.000) 5.254 21.287 ( -0.629 -4.580 0.000) 4.623 21.319 ( 3.515 -1.506 0.000) 3.824 26.397 ( 0.257 -0.675 0.000) 0.722 26.860 ( 0.330 0.106 0.000) 0.347 26.895 ( 1.086 -2.322 0.000) 2.563 27.660 ( -0.013 -0.026 0.000) 0.029 27.661 ( 0.067 -0.052 0.000) 0.085 28.106 ( 0.058 -0.101 0.000) 0.116 28.671 ( -0.167 0.343 0.000) 0.381 28.682 ( 0.329 -0.629 0.000) 0.710 28.836 ( -0.964 1.678 0.000) 1.935 28.872 ( 0.609 -1.058 0.000) 1.221 29.554 ( -2.026 10.818 0.000) 11.006 29.638 ( -3.325 -1.251 0.000) 3.552 29.753 ( 0.806 -2.345 0.000) 2.480 30.006 ( 0.048 -0.349 0.000) 0.353 30.166 ( -1.635 4.030 0.000) 4.349 30.303 ( 2.799 -5.098 0.000) 5.816 31.559 ( 1.611 -2.822 0.000) 3.250 33.533 ( 0.665 -1.151 0.000) 1.329 ======================= Grid point 73 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 -0.000 35.916) 35.916 0.710 ( 0.000 0.000 35.916) 35.916 1.361 ( 0.000 0.000 58.676) 58.676 1.989 ( 0.000 0.000 -2.992) 2.992 1.989 ( -0.000 0.000 -2.992) 2.992 2.193 ( -0.000 0.000 0.438) 0.438 2.332 ( 0.000 0.000 0.745) 0.745 2.332 ( 0.000 0.000 0.745) 0.745 2.436 ( 0.000 0.000 -2.154) 2.154 2.436 ( 0.000 0.000 -2.154) 2.154 2.533 ( -0.000 0.000 -1.809) 1.809 2.675 ( 0.000 -0.000 -0.597) 0.597 2.843 ( 0.000 -0.000 3.779) 3.779 2.843 ( 0.000 -0.000 3.779) 3.779 3.056 ( 0.000 -0.000 12.056) 12.056 3.334 ( -0.000 0.000 20.107) 20.107 3.334 ( 0.000 0.000 20.107) 20.107 4.001 ( 0.000 0.000 -26.191) 26.191 4.001 ( 0.000 0.000 -26.191) 26.191 4.147 ( -0.000 0.000 -10.325) 10.325 4.448 ( 0.000 -0.000 -12.221) 12.221 4.448 ( -0.000 0.000 -12.221) 12.221 5.074 ( -0.000 0.000 3.563) 3.563 5.431 ( -0.000 0.000 7.032) 7.032 5.513 ( -0.000 0.000 7.005) 7.005 5.892 ( 0.000 -0.000 5.375) 5.375 5.892 ( 0.000 -0.000 5.375) 5.375 6.184 ( -0.000 -0.000 -7.265) 7.265 6.184 ( 0.000 0.000 -7.265) 7.265 6.417 ( 0.000 -0.000 18.966) 18.966 6.417 ( 0.000 0.000 18.966) 18.966 7.019 ( -0.000 -0.000 0.291) 0.291 7.019 ( 0.000 0.000 0.291) 0.291 7.278 ( -0.000 0.000 -45.945) 45.945 8.114 ( 0.000 0.000 13.601) 13.601 8.114 ( 0.000 -0.000 13.601) 13.601 9.695 ( 0.000 -0.000 -17.952) 17.952 9.695 ( 0.000 0.000 -17.952) 17.952 9.878 ( -0.000 0.000 -6.888) 6.888 9.913 ( 0.000 0.000 -7.767) 7.767 10.206 ( 0.000 -0.000 -6.075) 6.075 10.206 ( -0.000 -0.000 -6.075) 6.075 10.298 ( 0.000 0.000 -3.111) 3.111 10.298 ( 0.000 0.000 -3.111) 3.111 10.357 ( 0.000 0.000 13.461) 13.461 10.388 ( 0.000 0.000 6.869) 6.869 10.597 ( 0.000 0.000 26.103) 26.103 10.859 ( 0.000 -0.000 9.133) 9.133 10.859 ( 0.000 0.000 9.133) 9.133 11.004 ( 0.000 0.000 2.813) 2.813 11.004 ( -0.000 0.000 2.813) 2.813 12.218 ( 0.000 0.000 -13.516) 13.516 12.227 ( 0.000 0.000 5.921) 5.921 12.227 ( 0.000 0.000 5.921) 5.921 13.098 ( -0.000 0.000 -16.667) 16.667 13.098 ( 0.000 0.000 -16.667) 16.667 13.316 ( -0.000 -0.000 5.627) 5.627 13.967 ( 0.000 0.000 -9.360) 9.360 14.885 ( 0.000 0.000 15.334) 15.334 14.885 ( 0.000 -0.000 15.334) 15.334 15.701 ( 0.000 -0.000 -6.394) 6.394 15.701 ( 0.000 0.000 -6.394) 6.394 15.907 ( -0.000 0.000 2.350) 2.350 16.090 ( 0.000 0.000 -1.716) 1.716 16.851 ( 0.000 0.000 2.410) 2.410 17.066 ( -0.000 -0.000 -2.555) 2.555 18.283 ( 0.000 0.000 8.607) 8.607 18.865 ( 0.000 -0.000 -5.095) 5.095 20.988 ( 0.000 0.000 0.225) 0.225 20.988 ( -0.000 0.000 0.225) 0.225 21.015 ( -0.000 0.000 -0.388) 0.388 21.015 ( -0.000 0.000 -0.388) 0.388 26.951 ( 0.000 -0.000 -0.045) 0.045 26.951 ( -0.000 0.000 -0.045) 0.045 26.970 ( 0.000 0.000 -0.451) 0.451 26.970 ( 0.000 0.000 -0.451) 0.451 27.660 ( 0.000 0.000 0.660) 0.660 27.706 ( 0.000 -0.000 -0.408) 0.408 28.672 ( 0.000 0.000 1.074) 1.074 28.672 ( 0.000 0.000 1.074) 1.074 28.755 ( 0.000 -0.000 -0.910) 0.910 28.755 ( 0.000 0.000 -0.910) 0.910 29.538 ( 0.000 0.000 1.786) 1.786 29.538 ( 0.000 -0.000 1.786) 1.786 29.668 ( 0.000 0.000 -1.233) 1.233 29.668 ( 0.000 0.000 -1.233) 1.233 29.835 ( -0.000 0.000 10.356) 10.356 31.048 ( 0.000 0.000 -20.344) 20.344 33.241 ( 0.000 0.000 15.626) 15.626 34.082 ( 0.000 0.000 -6.600) 6.600 ======================= Grid point 74 (14/36) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 20.051 11.620 20.505) 30.944 1.162 ( 24.345 14.025 20.698) 34.897 1.694 ( 25.361 14.698 37.171) 47.338 1.945 ( -3.438 -1.918 -2.326) 4.573 1.999 ( 1.114 0.416 -2.603) 2.862 2.200 ( -0.652 -0.136 1.064) 1.255 2.293 ( -4.188 -2.455 3.662) 6.081 2.325 ( -1.153 -0.866 1.129) 1.832 2.413 ( -2.072 -0.538 -1.324) 2.517 2.432 ( 0.049 -0.640 -1.888) 1.994 2.501 ( -1.048 -0.351 -1.330) 1.729 2.676 ( -0.079 -0.278 -1.232) 1.265 2.825 ( -6.409 -4.271 11.951) 14.218 2.913 ( 1.460 0.952 9.367) 9.528 3.017 ( 8.903 5.451 -5.970) 12.026 3.271 ( -6.283 -5.308 17.542) 19.375 3.420 ( -0.479 3.899 14.081) 14.619 3.628 ( -14.578 -10.520 -5.009) 18.662 4.021 ( 0.629 0.481 -24.567) 24.580 4.231 ( 2.657 0.017 -24.533) 24.677 4.434 ( -0.486 -0.430 -12.304) 12.321 4.667 ( 8.639 7.471 -13.789) 17.905 5.008 ( -5.524 -4.750 -0.486) 7.301 5.357 ( -3.278 -5.101 11.217) 12.751 5.389 ( -6.212 1.700 2.704) 6.985 5.680 ( -11.867 -11.391 15.380) 22.520 5.804 ( -4.324 0.277 6.750) 8.020 6.193 ( -5.425 7.223 -1.893) 9.230 6.237 ( 10.363 -5.243 1.661) 11.732 6.634 ( 10.485 9.867 5.776) 15.513 6.667 ( 16.476 6.775 9.306) 20.098 7.002 ( -1.893 -1.011 0.111) 2.149 7.060 ( 2.866 1.427 1.283) 3.449 7.307 ( 2.437 1.488 -41.155) 41.254 8.091 ( -1.998 -1.117 12.987) 13.188 8.181 ( 5.303 3.024 14.034) 15.304 9.275 ( -28.242 -15.967 -1.632) 32.484 9.375 ( -25.008 -14.714 25.371) 38.544 9.677 ( -19.296 -11.183 -2.334) 22.424 9.791 ( -9.848 -8.606 -3.336) 13.497 9.898 ( -19.920 -7.765 3.833) 21.721 9.989 ( 3.341 1.748 -11.990) 12.569 10.155 ( -6.739 -4.550 0.249) 8.135 10.206 ( 0.300 -1.157 -6.054) 6.170 10.397 ( -2.241 4.054 7.535) 8.845 10.440 ( -1.489 -5.727 4.441) 7.398 10.586 ( -1.990 -0.348 -6.867) 7.158 10.788 ( 6.300 4.395 2.107) 7.965 10.921 ( 6.204 7.852 7.799) 12.687 11.018 ( 5.589 -1.991 5.171) 7.870 11.351 ( 14.412 5.503 5.644) 16.426 12.012 ( -9.117 12.636 0.682) 15.597 12.344 ( 21.538 -14.299 1.498) 25.896 12.580 ( 15.910 20.050 3.234) 25.799 13.069 ( -2.946 -0.564 -12.094) 12.461 13.358 ( 4.300 3.720 3.741) 6.806 13.484 ( 11.614 5.299 -38.167) 40.245 13.993 ( 2.310 1.384 -10.712) 11.045 14.898 ( 1.030 0.818 15.729) 15.784 15.213 ( 14.224 7.932 12.112) 20.296 15.703 ( 0.530 -0.422 -7.354) 7.385 15.717 ( 0.955 1.325 -6.421) 6.626 15.882 ( -1.642 -0.934 3.744) 4.194 16.092 ( 0.199 0.110 0.201) 0.303 16.750 ( -6.238 -3.599 7.664) 10.517 17.072 ( 0.356 0.205 -2.744) 2.775 18.224 ( -2.351 -1.349 5.387) 6.030 18.715 ( -11.393 -6.575 -4.101) 13.779 20.938 ( -4.122 -1.434 0.892) 4.455 21.007 ( 2.187 -3.258 0.066) 3.924 21.015 ( -0.584 3.088 -0.289) 3.156 21.408 ( 14.847 8.721 -24.361) 29.832 26.890 ( -6.082 -1.911 1.472) 6.543 26.942 ( 0.626 -3.572 0.011) 3.627 26.975 ( -0.909 1.803 -0.708) 2.140 27.275 ( 17.935 10.346 -23.641) 31.426 27.660 ( -0.026 -0.015 0.381) 0.382 27.696 ( -0.664 -0.385 -0.493) 0.912 28.662 ( -0.495 -0.334 1.071) 1.226 28.675 ( 0.284 0.227 1.083) 1.142 28.756 ( 0.071 -0.006 -1.075) 1.077 28.768 ( 1.024 0.628 -1.564) 1.972 29.495 ( -3.251 -2.085 8.630) 9.455 29.530 ( 0.344 -0.701 2.820) 2.926 29.634 ( -1.236 1.739 7.557) 7.853 29.712 ( 3.649 0.741 -1.177) 3.905 29.936 ( 6.745 3.911 7.620) 10.902 30.949 ( -7.404 -4.274 -15.644) 17.827 32.501 ( -31.258 -18.037 53.725) 64.720 33.973 ( -8.365 -4.830 -8.361) 12.775 ======================= Grid point 75 (15/36) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 14.457 8.438 5.619) 17.658 1.656 ( 15.869 9.009 16.366) 24.512 1.819 ( -7.368 -2.326 6.418) 10.044 1.998 ( -0.881 -2.516 -1.070) 2.872 2.069 ( -1.694 0.830 2.708) 3.300 2.221 ( -0.240 0.115 1.504) 1.528 2.255 ( 0.815 -2.789 3.671) 4.681 2.297 ( 0.884 -1.572 1.961) 2.664 2.405 ( -0.005 3.704 -1.394) 3.958 2.439 ( 5.818 0.809 -1.136) 5.983 2.488 ( -1.113 0.429 -1.747) 2.115 2.636 ( -5.784 -1.331 4.389) 7.382 2.683 ( 2.125 -4.161 11.328) 12.254 2.941 ( -15.852 -5.953 7.925) 18.696 3.035 ( 7.014 2.574 4.728) 8.841 3.322 ( 14.346 10.668 -0.994) 17.906 3.359 ( -9.017 11.073 5.347) 15.249 3.507 ( 5.683 -9.862 15.023) 18.847 3.909 ( -8.413 -10.290 -11.742) 17.736 4.301 ( 8.304 -3.473 -13.521) 16.243 4.446 ( 0.035 3.946 -16.508) 16.974 4.650 ( -12.321 7.594 -9.911) 17.542 5.005 ( 8.234 -11.397 -2.380) 14.260 5.206 ( -9.981 4.858 1.661) 11.224 5.388 ( 1.696 1.766 9.581) 9.889 5.489 ( 3.155 -2.708 9.169) 10.068 5.755 ( -1.824 0.542 4.131) 4.549 6.126 ( -6.592 1.970 -0.526) 6.900 6.389 ( 8.118 -2.368 -2.796) 8.906 6.836 ( 2.402 3.584 0.113) 4.315 6.902 ( -4.333 -2.908 1.668) 5.478 7.054 ( 14.951 6.706 -3.313) 16.717 7.134 ( 2.861 1.528 4.399) 5.466 7.404 ( 5.077 4.334 -24.373) 25.270 8.014 ( -4.395 -2.672 10.806) 11.967 8.345 ( 7.252 4.660 14.746) 17.080 8.554 ( -27.552 -16.095 2.504) 32.007 8.939 ( -12.259 -6.733 22.998) 26.917 9.112 ( -20.429 -12.837 18.972) 30.694 9.378 ( -14.314 -13.055 -9.814) 21.717 9.804 ( -3.735 5.948 -10.822) 12.901 9.953 ( -6.949 -2.082 1.411) 7.390 10.067 ( 0.088 -2.149 -6.361) 6.714 10.248 ( 3.875 1.729 -3.876) 5.747 10.321 ( -3.740 -6.986 1.820) 8.130 10.393 ( -1.105 0.847 1.834) 2.303 10.634 ( 1.953 2.846 -16.656) 17.010 10.809 ( -3.475 3.176 3.002) 5.584 10.968 ( -1.598 1.575 7.752) 8.070 11.193 ( 8.409 -3.325 7.805) 11.945 11.631 ( 15.484 -3.248 3.585) 16.222 12.094 ( -6.489 25.850 0.798) 26.664 12.655 ( 25.473 -14.259 -8.465) 30.394 12.915 ( 7.522 5.987 0.620) 9.633 12.988 ( -5.895 1.970 -1.356) 6.362 13.477 ( -1.486 6.410 -16.108) 17.400 13.837 ( 21.828 8.948 -23.946) 33.614 14.041 ( 0.790 1.577 -12.047) 12.176 14.936 ( 1.432 1.657 16.892) 17.034 15.447 ( 7.990 3.069 15.954) 18.105 15.713 ( 2.095 -1.946 -7.595) 8.116 15.753 ( 0.022 3.310 -5.807) 6.684 15.848 ( -0.971 -0.171 6.710) 6.782 16.099 ( 0.334 0.153 5.075) 5.089 16.583 ( -7.748 -4.361 9.157) 12.763 17.072 ( -0.593 -0.334 -3.979) 4.037 18.183 ( -2.534 -1.001 1.144) 2.955 18.401 ( -11.598 -7.127 -1.415) 13.686 20.823 ( -5.987 -1.995 1.656) 6.524 20.958 ( -2.478 -3.613 -0.887) 4.470 21.092 ( 4.419 2.844 0.541) 5.283 21.559 ( -0.139 0.400 -16.584) 16.589 26.727 ( -7.791 -3.500 5.229) 10.015 26.921 ( 0.408 -2.358 0.230) 2.404 26.971 ( -1.068 0.927 -0.908) 1.680 27.601 ( 8.450 4.839 -27.590) 29.258 27.659 ( -0.042 -0.027 -0.059) 0.077 27.682 ( -0.120 -0.073 -2.816) 2.820 28.658 ( 0.306 -0.039 0.673) 0.741 28.688 ( 0.636 0.731 0.927) 1.341 28.758 ( 0.179 -0.084 -1.269) 1.284 28.802 ( 1.627 1.038 -2.642) 3.272 29.438 ( 0.912 -2.873 17.107) 17.370 29.562 ( 2.177 2.832 4.824) 6.002 29.676 ( 0.597 4.631 4.485) 6.474 29.806 ( 5.996 0.922 1.244) 6.193 30.085 ( 4.546 2.635 5.291) 7.457 30.743 ( -9.016 -5.200 -8.717) 13.576 32.053 ( -9.943 -5.672 35.024) 36.847 33.728 ( -10.798 -6.241 -11.928) 17.258 ======================= Grid point 76 (16/36) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -1.244 0.265 14.313) 14.370 1.830 ( 5.286 4.435 7.158) 9.943 1.876 ( 2.682 -2.813 5.643) 6.852 1.966 ( 1.470 0.363 0.303) 1.544 2.106 ( -3.629 -2.929 -0.919) 4.754 2.156 ( -1.895 1.341 3.268) 4.009 2.197 ( -2.649 -1.050 2.331) 3.681 2.249 ( 1.364 -0.571 -0.588) 1.591 2.376 ( -1.825 -1.589 -2.255) 3.308 2.455 ( -1.531 -0.586 -3.262) 3.651 2.532 ( -3.963 -1.195 -2.866) 5.035 2.545 ( 4.516 2.194 7.147) 8.734 2.627 ( -12.224 -3.908 7.701) 14.966 2.745 ( 3.942 -2.264 -0.622) 4.588 3.166 ( 2.285 3.907 3.646) 5.812 3.286 ( -9.542 6.598 4.009) 12.274 3.405 ( -8.431 -9.261 12.003) 17.347 3.507 ( 3.260 -8.111 5.685) 10.427 4.006 ( 17.451 11.154 8.159) 22.260 4.387 ( -5.328 1.642 8.039) 9.783 4.478 ( 8.097 -3.373 -10.411) 13.614 4.619 ( 4.632 6.497 -12.839) 15.117 4.984 ( 3.543 -0.572 1.752) 3.994 5.212 ( 0.828 1.423 1.146) 2.005 5.437 ( 3.448 1.195 -3.116) 4.799 5.574 ( -3.019 3.757 -4.643) 6.692 5.787 ( 3.701 -0.581 1.750) 4.135 6.006 ( -4.285 1.027 -2.530) 5.081 6.426 ( -3.538 2.308 -15.099) 15.679 6.717 ( -5.473 -10.107 4.120) 12.210 6.893 ( 3.084 -3.373 3.182) 5.569 7.160 ( -0.398 0.318 -0.637) 0.816 7.332 ( 7.547 5.296 -11.763) 14.946 7.565 ( 5.469 5.654 -6.028) 9.910 7.882 ( -6.353 -4.056 9.362) 12.019 8.031 ( -13.975 -8.212 3.635) 16.612 8.480 ( 1.461 3.843 10.701) 11.464 8.728 ( -8.992 -5.148 18.497) 21.202 8.786 ( -3.242 -4.061 15.606) 16.448 9.095 ( -3.802 -6.026 0.478) 7.141 9.801 ( -4.593 5.362 -7.064) 9.988 9.840 ( -2.050 -0.185 5.296) 5.682 10.008 ( -3.196 -3.799 -1.117) 5.089 10.157 ( -5.318 -3.254 -1.624) 6.442 10.365 ( 1.409 -3.911 -6.193) 7.459 10.392 ( 5.321 3.610 -2.652) 6.955 10.671 ( -1.585 0.152 -7.697) 7.860 10.772 ( -3.256 4.870 -9.358) 11.040 10.946 ( -0.557 -1.851 12.105) 12.258 11.266 ( 3.889 -2.520 8.556) 9.730 11.799 ( 8.376 -5.529 3.983) 10.798 12.250 ( -2.997 17.036 0.818) 17.317 12.795 ( 2.437 -6.194 -8.557) 10.841 12.973 ( 1.797 5.493 -3.852) 6.945 13.138 ( 13.701 -6.729 -1.507) 15.339 13.503 ( -0.271 8.809 -19.794) 21.667 13.947 ( -6.050 -3.042 -12.153) 13.912 14.328 ( 13.986 8.211 -28.812) 33.063 14.975 ( 1.155 1.019 18.137) 18.203 15.615 ( 7.313 2.005 7.204) 10.460 15.733 ( 1.801 -1.724 -4.994) 5.582 15.781 ( 0.010 1.997 -5.225) 5.593 15.870 ( 2.413 2.995 15.223) 15.701 16.101 ( -0.277 -0.245 11.478) 11.484 16.384 ( -8.495 -4.444 10.149) 13.962 17.041 ( -1.811 -0.933 -6.957) 7.249 18.020 ( -8.501 -3.933 4.646) 10.455 18.299 ( 1.300 -0.265 -2.390) 2.734 20.706 ( -4.483 -0.922 1.717) 4.888 20.857 ( -3.259 -4.139 -1.023) 5.366 21.223 ( 5.849 3.775 -0.465) 6.977 21.497 ( -4.469 -2.262 -8.446) 9.820 26.571 ( -5.221 -2.404 8.462) 10.230 26.909 ( 0.313 -1.085 0.241) 1.155 26.959 ( -0.768 0.168 -0.948) 1.232 27.657 ( -0.036 -0.010 -0.378) 0.380 27.661 ( -0.143 -0.132 -0.868) 0.890 27.743 ( 2.615 1.499 -27.134) 27.301 28.666 ( 0.369 0.008 0.584) 0.691 28.711 ( 0.699 0.848 0.760) 1.337 28.760 ( 0.171 -0.117 -1.348) 1.364 28.839 ( 1.122 0.737 -2.969) 3.258 29.458 ( 3.175 -1.789 14.421) 14.875 29.664 ( 4.221 4.441 7.269) 9.507 29.714 ( -0.448 2.154 0.263) 2.215 29.944 ( 6.183 2.702 2.994) 7.382 30.139 ( 0.422 0.236 4.511) 4.536 30.531 ( -8.160 -4.761 -4.074) 10.288 31.900 ( -3.786 -2.110 21.731) 22.159 33.504 ( -6.937 -4.014 -14.666) 16.713 ======================= Grid point 77 (17/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 0.000 0.000 23.298) 23.298 1.752 ( 0.000 0.000 5.749) 5.749 1.905 ( 0.000 -0.000 -0.309) 0.309 2.015 ( 0.000 0.000 3.905) 3.905 2.063 ( 0.000 0.000 1.169) 1.169 2.092 ( 0.000 0.000 2.078) 2.078 2.205 ( 0.000 -0.000 1.436) 1.436 2.277 ( 0.000 -0.000 -2.085) 2.085 2.304 ( 0.000 0.000 -4.751) 4.751 2.396 ( 0.000 0.000 -0.614) 0.614 2.493 ( -0.000 0.000 -5.381) 5.381 2.502 ( 0.000 0.000 3.943) 3.943 2.683 ( -0.000 -0.000 6.317) 6.317 2.749 ( 0.000 0.000 -8.188) 8.188 3.112 ( 0.000 0.000 16.787) 16.787 3.217 ( 0.000 0.000 -0.717) 0.717 3.318 ( 0.000 -0.000 11.713) 11.713 3.499 ( 0.000 0.000 10.967) 10.967 4.214 ( 0.000 0.000 7.163) 7.163 4.300 ( 0.000 0.000 13.264) 13.264 4.572 ( 0.000 0.000 4.160) 4.160 4.802 ( 0.000 0.000 -17.833) 17.833 5.031 ( 0.000 0.000 -5.914) 5.914 5.307 ( 0.000 0.000 5.826) 5.826 5.481 ( 0.000 -0.000 -6.392) 6.392 5.507 ( 0.000 0.000 -19.850) 19.850 5.650 ( -0.000 -0.000 11.150) 11.150 6.131 ( 0.000 0.000 -1.571) 1.571 6.384 ( -0.000 0.000 -23.535) 23.535 6.550 ( 0.000 0.000 6.901) 6.901 6.910 ( 0.000 0.000 4.426) 4.426 7.154 ( 0.000 0.000 -5.578) 5.578 7.434 ( 0.000 0.000 -10.751) 10.751 7.653 ( 0.000 0.000 -3.913) 3.913 7.761 ( 0.000 0.000 12.503) 12.503 7.888 ( 0.000 0.000 1.447) 1.447 8.512 ( 0.000 0.000 4.976) 4.976 8.585 ( 0.000 0.000 15.930) 15.930 8.761 ( 0.000 0.000 14.864) 14.864 9.061 ( 0.000 0.000 12.120) 12.120 9.768 ( 0.000 0.000 -4.902) 4.902 9.870 ( 0.000 -0.000 10.477) 10.477 9.905 ( 0.000 0.000 4.520) 4.520 10.099 ( 0.000 0.000 -14.983) 14.983 10.341 ( 0.000 0.000 -6.901) 6.901 10.520 ( -0.000 0.000 -3.705) 3.705 10.595 ( 0.000 0.000 0.960) 0.960 10.789 ( 0.000 0.000 -18.595) 18.595 10.924 ( 0.000 0.000 15.513) 15.513 11.288 ( 0.000 0.000 8.523) 8.523 11.842 ( 0.000 0.000 4.696) 4.696 12.311 ( 0.000 0.000 0.656) 0.656 12.768 ( 0.000 0.000 -2.537) 2.537 13.067 ( 0.000 0.000 -16.248) 16.248 13.168 ( 0.000 -0.000 0.558) 0.558 13.673 ( 0.000 0.000 -21.487) 21.487 13.775 ( 0.000 0.000 -7.288) 7.288 14.498 ( 0.000 0.000 -34.256) 34.256 14.992 ( 0.000 0.000 18.319) 18.319 15.703 ( 0.000 0.000 -1.837) 1.837 15.739 ( 0.000 0.000 -3.174) 3.174 15.793 ( 0.000 0.000 -5.151) 5.151 15.950 ( 0.000 -0.000 26.690) 26.690 16.085 ( 0.000 0.000 11.550) 11.550 16.253 ( 0.000 0.000 11.118) 11.118 17.013 ( 0.000 0.000 -9.054) 9.054 17.916 ( 0.000 0.000 7.180) 7.180 18.320 ( 0.000 0.000 -3.116) 3.116 20.660 ( 0.000 0.000 1.473) 1.473 20.797 ( 0.000 0.000 -0.905) 0.905 21.358 ( 0.000 0.000 -2.926) 2.926 21.382 ( 0.000 0.000 -3.742) 3.742 26.508 ( 0.000 0.000 9.686) 9.686 26.907 ( 0.000 0.000 0.193) 0.193 26.952 ( 0.000 0.000 -0.918) 0.918 27.657 ( 0.000 0.000 -0.338) 0.338 27.658 ( 0.000 0.000 -0.457) 0.457 27.771 ( 0.000 0.000 -26.594) 26.594 28.669 ( 0.000 0.000 0.632) 0.632 28.723 ( 0.000 0.000 0.920) 0.920 28.761 ( 0.000 0.000 -1.372) 1.372 28.853 ( 0.000 0.000 -2.917) 2.917 29.483 ( 0.000 0.000 12.225) 12.225 29.717 ( 0.000 -0.000 -0.516) 0.516 29.746 ( 0.000 0.000 8.754) 8.754 30.016 ( 0.000 0.000 1.116) 1.116 30.155 ( 0.000 0.000 5.057) 5.057 30.403 ( 0.000 0.000 -2.122) 2.122 31.856 ( 0.000 0.000 18.020) 18.020 33.418 ( 0.000 0.000 -15.585) 15.585 ======================= Grid point 83 (18/36) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 11.902 20.268 9.177) 25.233 1.537 ( 10.627 18.901 17.989) 28.174 1.846 ( -1.712 -6.003 0.067) 6.243 1.997 ( -0.578 -0.151 -2.481) 2.552 2.111 ( 0.986 6.123 7.147) 9.463 2.175 ( 2.615 -0.999 6.462) 7.043 2.244 ( 0.405 5.840 7.102) 9.204 2.294 ( -1.959 -1.750 0.835) 2.756 2.379 ( 0.516 -3.241 -1.578) 3.641 2.430 ( -0.017 2.317 -1.301) 2.657 2.497 ( 0.861 -0.167 -1.050) 1.368 2.643 ( -2.261 -3.351 0.365) 4.059 2.721 ( -3.612 -2.026 14.665) 15.239 3.023 ( 1.946 4.274 3.219) 5.693 3.122 ( -10.117 -8.483 4.732) 14.025 3.162 ( 9.021 7.035 -2.580) 11.727 3.257 ( 5.696 -7.117 16.345) 18.716 3.590 ( -2.479 3.075 12.763) 13.360 4.017 ( -4.159 -1.169 -22.587) 22.997 4.229 ( -6.179 0.066 -18.089) 19.115 4.448 ( 3.418 3.169 -15.125) 15.827 4.683 ( 7.974 -13.187 -8.250) 17.480 4.940 ( -9.910 5.531 -8.266) 14.040 5.285 ( 2.896 -5.704 6.015) 8.781 5.400 ( 3.698 -0.320 11.160) 11.761 5.554 ( -14.214 2.697 6.551) 15.881 5.668 ( 3.948 -9.682 12.359) 16.188 6.127 ( 3.269 -2.270 0.655) 4.033 6.368 ( -4.249 3.667 -4.233) 7.030 6.841 ( 8.283 9.682 1.599) 12.842 6.898 ( 6.184 7.503 3.357) 10.287 7.002 ( -0.911 5.391 2.643) 6.073 7.096 ( 1.458 2.317 -0.440) 2.773 7.361 ( 2.781 3.219 -29.927) 30.228 8.042 ( -2.222 -3.751 11.744) 12.528 8.290 ( 4.002 6.613 14.604) 16.523 8.735 ( -16.741 -29.040 1.951) 33.577 9.028 ( -8.428 -14.927 26.520) 31.577 9.287 ( -13.652 -22.491 14.361) 29.974 9.518 ( -14.766 -13.919 -3.574) 20.605 9.807 ( 6.994 -5.440 -13.416) 16.078 9.979 ( -0.584 -5.612 -3.586) 6.685 10.020 ( -5.659 -3.967 -4.288) 8.133 10.220 ( 2.157 4.349 -4.775) 6.810 10.335 ( -5.928 -1.428 -0.511) 6.119 10.433 ( 0.605 -0.498 -1.202) 1.435 10.583 ( 1.790 -1.339 -8.091) 8.394 10.844 ( 3.554 -1.305 3.609) 5.231 10.929 ( 0.091 -2.692 7.237) 7.723 11.240 ( 1.603 14.665 4.992) 15.574 11.539 ( -3.144 12.599 5.103) 13.952 12.019 ( 24.273 -4.659 2.579) 24.850 12.569 ( -10.819 25.006 -4.039) 27.544 12.885 ( 4.279 6.097 4.170) 8.537 13.014 ( 2.779 -4.323 -10.285) 11.497 13.531 ( 17.113 5.818 -13.993) 22.858 13.640 ( -1.195 17.173 -24.756) 30.153 14.030 ( 1.148 0.998 -11.516) 11.616 14.945 ( 2.651 3.171 16.925) 17.423 15.362 ( 1.748 5.192 15.826) 16.748 15.690 ( -1.204 -0.612 -8.385) 8.493 15.772 ( 2.759 3.092 -5.243) 6.683 15.860 ( 0.032 -0.360 5.884) 5.895 16.096 ( 0.075 0.187 3.476) 3.482 16.635 ( -3.868 -6.800 8.810) 11.782 17.071 ( -0.361 -0.623 -3.373) 3.448 18.198 ( -0.292 -0.849 1.590) 1.826 18.481 ( -8.292 -14.077 -2.050) 16.466 20.881 ( -0.778 -5.304 1.322) 5.521 20.954 ( -3.269 -0.636 -0.015) 3.330 21.070 ( 1.660 2.483 0.061) 2.988 21.544 ( 1.511 1.888 -19.391) 19.541 26.780 ( -3.148 -7.613 4.134) 9.217 26.911 ( -2.746 -0.296 0.485) 2.805 26.976 ( 0.686 -1.036 -1.100) 1.660 27.540 ( 6.589 11.456 -29.176) 32.030 27.659 ( -0.028 -0.047 0.053) 0.076 27.685 ( -0.315 -0.534 -1.232) 1.379 28.657 ( -0.113 0.097 0.748) 0.763 28.682 ( 0.465 0.347 1.049) 1.198 28.761 ( 0.164 0.574 -1.328) 1.456 28.789 ( 0.885 1.341 -2.357) 2.852 29.446 ( -2.931 -0.323 15.165) 15.449 29.540 ( 2.096 1.671 6.214) 6.767 29.684 ( 6.055 1.070 7.079) 9.376 29.762 ( -0.740 5.427 -1.602) 5.706 30.052 ( 3.313 5.730 5.529) 8.624 30.800 ( -5.197 -9.013 -10.311) 14.648 32.124 ( -7.886 -13.749 40.781) 43.754 33.797 ( -6.301 -10.905 -10.984) 16.712 ======================= Grid point 84 (19/36) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -3.299 2.691 4.181) 5.967 1.795 ( 2.291 1.579 12.396) 12.704 1.852 ( 4.973 7.545 8.767) 12.591 1.944 ( -0.445 0.210 -0.751) 0.898 2.104 ( 3.526 -0.805 2.767) 4.553 2.180 ( -0.520 -1.119 2.301) 2.611 2.196 ( -2.299 -1.563 1.013) 2.959 2.258 ( -4.269 0.233 3.434) 5.483 2.365 ( 1.188 -3.838 -0.946) 4.127 2.471 ( -3.579 -0.655 -1.167) 3.821 2.496 ( 1.936 0.805 -1.123) 2.378 2.627 ( 0.311 -0.694 -3.310) 3.396 2.655 ( -2.261 0.686 7.402) 7.770 2.824 ( -9.864 -6.126 4.321) 12.389 3.155 ( 6.263 -5.842 16.457) 18.552 3.338 ( -0.169 13.278 6.514) 14.791 3.452 ( -1.344 -2.907 12.758) 13.154 3.681 ( -2.863 15.693 -2.659) 16.172 3.775 ( 5.777 0.692 -2.766) 6.443 4.208 ( 4.963 -3.241 -10.093) 11.704 4.593 ( 3.551 8.246 -13.799) 16.463 4.712 ( -5.341 -2.602 -9.061) 10.836 4.819 ( 6.368 -0.535 -2.785) 6.971 5.239 ( -5.275 -3.064 6.263) 8.743 5.307 ( 2.982 -6.072 10.480) 12.473 5.609 ( 0.835 -1.890 3.464) 4.034 5.696 ( 6.699 3.799 -5.166) 9.273 6.133 ( -6.528 0.757 -0.905) 6.634 6.308 ( 6.300 -8.378 -1.863) 10.647 6.806 ( -9.488 -3.817 3.613) 10.847 6.940 ( -4.727 4.347 -11.421) 13.102 7.189 ( 1.099 5.694 -4.623) 7.416 7.239 ( 9.849 7.904 -1.880) 12.768 7.486 ( 7.627 3.098 -8.287) 11.681 7.931 ( -4.552 -5.206 9.502) 11.752 8.160 ( -14.343 -17.760 6.024) 23.609 8.473 ( 5.095 5.642 12.883) 14.958 8.811 ( -4.783 -4.539 16.741) 17.992 8.860 ( -12.523 -10.618 19.673) 25.624 9.162 ( -10.499 -6.988 -5.882) 13.916 9.853 ( -0.259 -7.413 0.278) 7.422 9.875 ( -0.773 -1.373 -0.184) 1.586 9.950 ( 3.625 -6.800 -14.704) 16.601 10.191 ( -6.962 -3.348 0.503) 7.741 10.332 ( 0.958 6.309 -6.243) 8.927 10.404 ( -1.192 1.956 2.305) 3.249 10.613 ( 4.504 -6.127 -11.574) 13.849 10.843 ( 1.027 -5.969 3.329) 6.911 10.922 ( -1.330 2.573 7.006) 7.581 11.284 ( -5.250 7.404 6.110) 10.941 11.667 ( 5.568 5.599 6.478) 10.214 12.454 ( 21.007 -3.792 -3.582) 21.645 12.633 ( -11.417 23.555 -6.739) 27.029 12.897 ( 4.813 -5.638 0.627) 7.439 13.044 ( 1.643 4.150 0.516) 4.493 13.654 ( -3.695 6.910 -32.961) 33.879 13.974 ( 1.758 0.759 -11.278) 11.439 14.116 ( 15.141 7.904 -18.753) 25.365 15.026 ( -0.542 6.211 18.222) 19.259 15.433 ( 6.818 -3.294 12.568) 14.673 15.674 ( 0.627 -0.670 -6.548) 6.612 15.794 ( -0.492 -0.424 0.010) 0.649 15.934 ( 1.880 7.579 6.727) 10.306 16.095 ( 0.051 -0.646 8.890) 8.914 16.487 ( -5.877 -3.803 8.972) 11.380 17.038 ( -1.017 -3.229 -4.903) 5.958 18.157 ( -9.043 -2.350 1.170) 9.416 18.237 ( 1.375 -6.411 -0.520) 6.577 20.787 ( -4.281 -3.008 1.221) 5.373 20.880 ( -3.518 -1.727 -0.329) 3.933 21.150 ( 4.682 2.328 0.119) 5.230 21.516 ( -2.044 -4.428 -11.028) 12.058 26.633 ( -4.839 -5.143 7.492) 10.295 26.879 ( 0.029 -1.382 0.601) 1.507 26.962 ( -0.437 -1.648 -1.273) 2.128 27.658 ( -0.049 -0.047 -0.262) 0.271 27.662 ( 0.038 0.130 -2.265) 2.269 27.720 ( 2.823 3.829 -26.344) 26.770 28.662 ( 0.205 0.404 0.433) 0.627 28.697 ( 0.834 -0.106 0.865) 1.206 28.772 ( -0.171 1.424 -1.548) 2.111 28.823 ( 1.365 0.840 -2.880) 3.296 29.437 ( 0.070 3.768 14.761) 15.235 29.627 ( 3.876 3.288 7.730) 9.252 29.791 ( -0.719 3.807 0.129) 3.877 29.843 ( 6.938 4.490 3.895) 9.136 30.133 ( 1.036 1.319 4.161) 4.487 30.599 ( -6.685 -8.140 -5.546) 11.904 31.922 ( -3.958 -6.442 25.569) 26.663 33.569 ( -6.733 -8.087 -13.982) 17.500 ======================= Grid point 85 (20/36) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 2.497 10.935 17.428) 20.726 1.765 ( -0.681 -1.515 10.988) 11.112 1.905 ( -1.224 0.218 -1.422) 1.889 2.042 ( 3.798 -1.874 3.177) 5.294 2.068 ( -2.486 3.178 1.016) 4.161 2.122 ( -3.864 1.766 1.922) 4.663 2.188 ( 0.969 -1.039 2.627) 2.986 2.274 ( 1.573 0.590 -0.111) 1.683 2.329 ( -2.806 -2.495 -1.667) 4.108 2.439 ( 1.096 -2.183 -2.365) 3.400 2.509 ( -6.183 -0.856 -4.696) 7.812 2.532 ( -8.158 -1.909 3.642) 9.135 2.667 ( 4.034 -0.052 5.523) 6.840 2.687 ( 4.471 4.104 -1.020) 6.154 3.153 ( 3.373 -11.573 10.996) 16.317 3.223 ( -10.297 -6.528 22.183) 25.312 3.435 ( -8.055 17.044 0.786) 18.868 3.567 ( -4.407 8.700 0.621) 9.773 4.043 ( 4.499 -5.415 5.433) 8.893 4.520 ( -9.554 9.601 6.578) 15.057 4.575 ( 21.524 12.312 -7.105) 25.794 4.781 ( -0.283 9.155 -12.139) 15.207 5.012 ( 5.535 3.769 -0.949) 6.764 5.183 ( 7.606 -5.343 -2.168) 9.545 5.350 ( 8.676 -10.144 -0.462) 13.356 5.503 ( -5.036 -4.875 -9.922) 12.148 5.624 ( -10.065 -15.486 3.405) 18.781 6.089 ( 3.536 -0.176 -5.438) 6.488 6.326 ( 2.828 -12.440 3.801) 13.311 6.635 ( -7.067 7.963 -0.853) 10.681 6.942 ( 1.482 5.159 -9.096) 10.561 7.209 ( -3.239 3.500 -8.958) 10.148 7.397 ( 3.161 1.621 -6.458) 7.371 7.638 ( 3.619 1.267 -1.033) 3.971 7.775 ( -4.994 -5.654 11.806) 14.010 7.885 ( -2.525 -5.332 3.535) 6.878 8.576 ( 0.511 -0.782 15.621) 15.649 8.616 ( -7.609 2.042 9.382) 12.251 8.744 ( 0.283 -0.564 12.468) 12.484 9.046 ( 0.555 0.049 5.997) 6.023 9.749 ( -0.860 -7.493 1.494) 7.688 9.861 ( 1.818 -2.994 3.080) 4.664 9.968 ( -2.191 2.973 -2.798) 4.633 10.019 ( -1.710 -9.046 -4.909) 10.433 10.352 ( -1.148 4.629 -7.655) 9.019 10.505 ( 3.108 6.527 -4.660) 8.601 10.585 ( 2.183 -10.294 -2.072) 10.725 10.816 ( -0.770 -2.248 -9.010) 9.318 10.887 ( -3.364 2.191 10.844) 11.563 11.298 ( 1.109 2.540 7.248) 7.760 11.806 ( 4.025 3.765 7.191) 9.060 12.553 ( -10.312 10.626 3.161) 15.141 12.631 ( 1.336 -6.144 -11.544) 13.145 13.008 ( 8.528 -3.263 0.021) 9.131 13.206 ( 4.351 13.515 -6.693) 15.697 13.678 ( 0.371 6.871 -24.875) 25.809 13.845 ( -8.442 -7.065 -12.248) 16.468 14.420 ( 8.625 0.727 -31.438) 32.607 15.040 ( -3.080 4.500 18.489) 19.277 15.540 ( 10.156 -8.541 5.260) 14.274 15.701 ( 1.498 1.272 -1.883) 2.721 15.781 ( -0.632 -0.482 2.251) 2.387 16.025 ( 0.165 5.506 12.737) 13.877 16.081 ( -0.318 -1.572 13.435) 13.530 16.368 ( -7.132 4.959 7.656) 11.579 16.984 ( 0.448 -4.611 -6.820) 8.245 17.978 ( -6.172 0.242 4.972) 7.930 18.267 ( 3.828 -2.727 -2.295) 5.230 20.687 ( -3.075 -2.154 1.341) 3.987 20.823 ( -2.066 2.042 -1.016) 3.077 21.277 ( 6.716 1.355 -1.460) 7.005 21.404 ( -3.780 -6.180 -5.053) 8.832 26.525 ( -2.462 -1.808 9.607) 10.081 26.878 ( 1.386 -1.514 0.338) 2.080 26.937 ( 0.207 -2.094 -1.040) 2.347 27.657 ( 0.015 -0.027 -0.368) 0.369 27.658 ( -0.094 -0.134 -0.429) 0.459 27.775 ( 0.459 1.383 -26.346) 26.386 28.669 ( 0.142 0.268 0.520) 0.602 28.706 ( 0.675 -0.906 0.656) 1.306 28.782 ( -0.632 1.692 -1.334) 2.246 28.847 ( 0.668 0.045 -2.905) 2.981 29.505 ( 0.806 6.010 11.384) 12.898 29.714 ( 1.288 1.731 7.432) 7.739 29.806 ( -2.266 4.631 1.862) 5.482 29.998 ( 3.798 2.093 1.993) 4.772 30.139 ( 0.859 -0.056 3.866) 3.960 30.410 ( -4.336 -6.510 -2.633) 8.253 31.828 ( -0.139 -4.537 19.062) 19.595 33.421 ( -2.319 -3.562 -15.651) 16.218 ======================= Grid point 86 (21/36) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -6.986 2.305 15.448) 17.110 1.899 ( 3.177 3.576 9.437) 10.580 1.938 ( -6.126 -0.939 7.072) 9.403 1.954 ( 1.149 -0.947 1.960) 2.462 2.090 ( -1.320 -0.363 0.721) 1.547 2.129 ( -0.324 3.355 -1.187) 3.573 2.175 ( 1.290 1.709 1.197) 2.453 2.245 ( -0.227 -1.155 -0.748) 1.395 2.367 ( -0.410 -2.393 -0.276) 2.444 2.388 ( 7.164 5.911 0.639) 9.310 2.473 ( 3.667 0.428 1.867) 4.137 2.516 ( 0.505 1.220 -4.916) 5.090 2.660 ( -2.616 -3.538 -3.334) 5.520 2.806 ( -2.830 2.499 6.196) 7.255 3.054 ( 5.862 -5.913 11.989) 14.597 3.223 ( 7.187 2.691 17.672) 19.266 3.462 ( -8.005 14.964 4.508) 17.559 3.619 ( -0.367 10.375 -3.213) 10.867 4.014 ( 1.076 -11.142 8.915) 14.310 4.469 ( -12.027 9.640 7.263) 17.039 4.701 ( -11.585 -4.517 -5.435) 13.570 4.743 ( -9.598 3.715 -12.748) 16.384 5.003 ( -2.607 -5.580 -2.317) 6.580 5.212 ( -3.569 -9.074 -5.999) 11.448 5.319 ( 7.298 -9.971 7.230) 14.316 5.409 ( 8.597 -0.297 -8.189) 11.877 5.747 ( 18.564 6.607 -2.639) 19.880 5.968 ( -6.749 -10.955 3.876) 13.438 6.301 ( 3.511 -5.850 -10.896) 12.856 6.695 ( 3.178 8.632 1.416) 9.306 7.043 ( -0.203 5.980 -1.163) 6.095 7.213 ( -1.622 4.479 -11.696) 12.629 7.379 ( -5.086 -2.090 -4.966) 7.410 7.593 ( -4.060 -4.918 -5.300) 8.292 7.781 ( 7.646 2.068 11.133) 13.664 7.876 ( 5.639 -1.307 5.768) 8.172 8.507 ( -2.847 0.429 9.037) 9.484 8.653 ( 3.416 4.974 14.828) 16.008 8.766 ( 1.582 0.299 13.952) 14.045 9.097 ( 2.798 2.040 7.609) 8.360 9.682 ( 2.069 -6.136 -3.899) 7.558 9.841 ( -2.378 0.062 4.314) 4.927 9.914 ( 4.250 -6.172 -6.029) 9.618 10.083 ( 6.254 4.836 3.674) 8.717 10.397 ( 0.194 4.222 -8.772) 9.737 10.481 ( -3.592 -4.999 -1.334) 6.299 10.608 ( 2.591 -1.811 -3.440) 4.672 10.732 ( -2.925 -0.277 -10.794) 11.186 10.903 ( 1.852 0.046 7.364) 7.594 11.354 ( 0.805 3.785 8.306) 9.163 11.879 ( 1.915 -0.960 7.884) 8.170 12.359 ( -18.276 5.372 -3.317) 19.336 12.667 ( 8.107 -3.899 -0.085) 8.997 13.036 ( -1.589 -0.535 -3.683) 4.047 13.414 ( 1.119 14.555 -16.171) 21.786 13.521 ( -15.693 -9.952 -14.428) 23.526 13.840 ( 8.345 3.452 -14.358) 16.962 14.418 ( -5.016 -6.868 -31.294) 32.429 15.036 ( -2.645 4.199 17.324) 18.021 15.574 ( 4.931 -12.398 4.766) 14.168 15.702 ( -2.489 -0.187 -1.399) 2.861 15.772 ( 0.544 0.330 2.891) 2.960 16.018 ( -5.128 2.438 12.375) 13.616 16.086 ( 1.297 -0.275 13.377) 13.442 16.358 ( -1.154 8.420 7.863) 11.579 16.982 ( 3.665 -2.705 -7.111) 8.445 17.964 ( 2.047 4.456 5.412) 7.303 18.282 ( 1.317 -3.646 -2.582) 4.658 20.663 ( 1.775 0.724 1.864) 2.674 20.855 ( 1.389 4.328 -1.726) 4.862 21.264 ( -4.365 -5.831 -1.182) 7.379 21.406 ( 6.473 0.145 -5.092) 8.238 26.519 ( 2.313 0.920 9.603) 9.920 26.890 ( 1.495 -1.412 0.227) 2.069 26.933 ( 1.352 -1.443 -0.893) 2.170 27.657 ( 0.023 -0.021 -0.346) 0.348 27.659 ( 0.185 0.020 -0.454) 0.491 27.775 ( -1.418 0.297 -26.417) 26.457 28.671 ( -0.134 0.183 0.611) 0.652 28.702 ( 0.138 -1.215 0.447) 1.302 28.783 ( -1.032 1.409 -1.210) 2.125 28.846 ( -0.445 -0.619 -2.953) 3.050 29.560 ( -2.348 6.317 10.268) 12.282 29.676 ( -4.308 -3.705 7.888) 9.722 29.781 ( -4.648 2.944 4.074) 6.846 30.003 ( -2.800 -1.457 0.925) 3.289 30.141 ( -0.525 -0.779 3.279) 3.411 30.412 ( 7.827 0.565 -2.482) 8.231 31.827 ( 3.937 -2.181 19.077) 19.601 33.421 ( 4.251 0.231 -15.643) 16.212 ======================= Grid point 87 (22/36) ======================= q-point: (-0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 3.787 6.232 12.959) 14.870 1.747 ( -11.986 -1.868 3.854) 12.728 1.872 ( -6.510 -2.430 7.866) 10.495 2.003 ( 1.661 3.558 4.545) 6.006 2.026 ( -1.999 -5.816 0.058) 6.150 2.191 ( 3.368 1.961 -0.184) 3.902 2.231 ( 3.223 -0.656 -0.044) 3.289 2.294 ( 2.667 2.476 1.230) 3.841 2.351 ( 1.276 -3.720 -0.804) 4.014 2.470 ( 0.729 0.955 -1.100) 1.629 2.533 ( -1.577 -1.624 -0.359) 2.292 2.572 ( 1.017 2.156 -3.220) 4.006 2.713 ( 10.655 3.947 5.316) 12.545 2.777 ( -0.011 2.837 11.162) 11.517 3.110 ( 6.829 -5.816 13.137) 15.907 3.292 ( -14.541 13.235 -0.369) 19.666 3.483 ( -4.691 -1.548 11.660) 12.663 3.615 ( -9.324 -4.435 12.200) 15.983 3.921 ( 5.453 4.634 -11.129) 13.231 4.272 ( -0.958 -9.328 -9.138) 13.093 4.515 ( -4.143 -0.866 -8.470) 9.468 4.596 ( -11.605 5.398 -10.188) 16.359 4.972 ( 7.614 -6.542 0.223) 10.041 5.157 ( -0.077 2.615 -3.034) 4.006 5.383 ( 6.400 -4.484 12.405) 14.662 5.528 ( 2.639 3.155 9.153) 10.035 5.696 ( -7.642 -4.951 -5.169) 10.470 6.098 ( 1.223 6.895 -1.134) 7.094 6.315 ( 10.105 -7.228 -11.697) 17.063 6.846 ( 4.852 2.161 4.190) 6.765 7.040 ( -7.332 4.138 -0.591) 8.440 7.153 ( -5.926 0.189 7.398) 9.481 7.233 ( -8.649 -2.779 -15.250) 17.751 7.446 ( -5.160 -3.288 -12.235) 13.680 7.935 ( 6.558 1.064 8.352) 10.672 8.165 ( 22.917 3.223 8.255) 24.571 8.446 ( -5.295 0.451 8.728) 10.219 8.807 ( 6.441 2.444 17.922) 19.201 8.882 ( 13.997 3.654 21.476) 25.893 9.236 ( 11.290 2.631 -2.888) 11.947 9.706 ( 3.001 1.540 -10.764) 11.281 9.862 ( 3.980 1.082 3.203) 5.222 9.954 ( 6.515 -5.645 -9.289) 12.673 10.263 ( 6.201 3.212 9.488) 11.781 10.351 ( -7.582 0.466 -2.003) 7.856 10.428 ( -0.378 1.229 -3.363) 3.600 10.559 ( 1.943 -6.645 -18.630) 19.874 10.773 ( 2.535 3.336 0.911) 4.288 10.920 ( 0.385 -0.734 6.470) 6.523 11.380 ( -3.614 4.372 7.959) 9.773 11.818 ( -1.040 -16.094 6.591) 17.422 12.076 ( -20.099 13.544 0.192) 24.238 12.814 ( 9.171 0.127 -0.726) 9.201 13.000 ( -3.721 3.657 -3.540) 6.305 13.076 ( -17.465 -16.200 -11.014) 26.244 13.536 ( -4.043 13.297 -22.830) 26.728 13.994 ( 4.753 1.242 -12.197) 13.149 14.110 ( -18.341 -10.344 -21.753) 30.275 15.010 ( -5.044 3.720 17.519) 18.606 15.470 ( -1.585 -9.200 13.654) 16.540 15.679 ( 0.975 -1.444 -6.796) 7.016 15.790 ( 0.536 0.695 -0.264) 0.916 15.921 ( -7.870 3.058 6.203) 10.477 16.097 ( 0.441 -0.413 9.169) 9.189 16.481 ( 6.582 3.493 9.075) 11.742 17.037 ( 3.375 -0.662 -5.103) 6.153 18.125 ( 7.346 5.628 2.011) 9.470 18.269 ( 4.015 -3.388 -1.219) 5.393 20.754 ( 5.068 3.315 1.920) 6.353 20.927 ( 2.691 0.660 -1.380) 3.095 21.141 ( -3.889 -2.686 0.513) 4.754 21.510 ( 4.697 -0.143 -11.028) 11.988 26.620 ( 6.707 2.120 7.529) 10.304 26.902 ( 1.762 -1.903 0.326) 2.614 26.951 ( 1.235 0.203 -0.983) 1.591 27.658 ( 0.041 0.025 -0.373) 0.377 27.663 ( -0.086 -0.008 -2.073) 2.074 27.721 ( -4.745 -0.539 -26.557) 26.983 28.666 ( -0.509 -0.148 0.455) 0.699 28.690 ( -0.291 -0.439 0.668) 0.850 28.775 ( -1.092 0.729 -1.277) 1.831 28.821 ( -1.401 -0.708 -3.018) 3.402 29.513 ( -5.321 -2.563 16.397) 17.429 29.574 ( -2.746 1.542 4.594) 5.570 29.725 ( -4.703 2.699 6.604) 8.545 29.889 ( -5.627 -2.901 -1.076) 6.422 30.132 ( -1.645 -0.215 4.170) 4.488 30.600 ( 10.333 1.692 -5.497) 11.826 31.921 ( 7.565 0.270 25.595) 26.691 33.569 ( 10.368 1.780 -13.973) 17.490 ======================= Grid point 92 (23/36) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 4.111 2.358 14.233) 15.001 1.826 ( -2.200 6.993 10.280) 12.626 1.944 ( 2.439 0.465 3.216) 4.063 1.997 ( -2.694 4.076 2.900) 5.682 2.016 ( 2.469 -4.564 2.170) 5.624 2.182 ( 1.108 1.071 0.653) 1.674 2.223 ( -0.126 0.637 0.080) 0.655 2.270 ( -1.095 -1.157 1.400) 2.120 2.295 ( -0.261 -0.489 0.918) 1.073 2.463 ( -1.512 -0.730 -5.018) 5.292 2.524 ( 0.584 1.180 -3.628) 3.860 2.568 ( 0.240 -7.802 0.677) 7.835 2.647 ( 4.053 -2.173 3.794) 5.962 2.735 ( -9.024 1.192 6.988) 11.475 2.977 ( 0.854 -3.774 20.442) 20.804 3.308 ( -3.491 -7.901 19.768) 21.573 3.645 ( -8.167 -12.103 -7.455) 16.394 3.809 ( -1.742 15.337 8.209) 17.482 3.999 ( 25.439 13.047 -4.149) 28.889 4.278 ( -2.940 14.844 -10.084) 18.185 4.739 ( 3.619 11.476 -5.381) 13.181 4.806 ( 7.558 0.971 -3.585) 8.421 4.890 ( 5.175 10.066 -14.860) 18.680 5.070 ( -5.409 -8.066 0.953) 9.759 5.225 ( -1.697 -2.105 9.239) 9.627 5.508 ( 0.677 -8.796 5.690) 10.498 5.723 ( -14.982 -5.360 -2.247) 16.070 5.932 ( 3.731 -14.060 -8.611) 16.905 6.227 ( -1.528 -2.057 6.169) 6.680 6.793 ( 0.659 2.679 2.902) 4.004 6.997 ( -6.114 2.553 -12.933) 14.532 7.256 ( -0.763 -3.141 -21.749) 21.987 7.426 ( 3.894 11.658 4.524) 13.097 7.537 ( 5.997 0.796 -1.227) 6.173 7.816 ( -4.263 -4.942 6.639) 9.310 7.857 ( -4.327 -10.380 11.473) 16.066 8.535 ( 1.853 -1.060 13.800) 13.964 8.722 ( -1.090 -0.814 13.864) 13.931 8.767 ( -1.002 -0.127 12.615) 12.655 9.071 ( -5.540 -3.058 2.386) 6.763 9.672 ( 1.091 -7.170 -4.060) 8.312 9.794 ( -3.609 -5.593 -10.986) 12.845 9.859 ( 2.605 0.426 2.588) 3.697 10.168 ( -5.648 -1.622 10.892) 12.377 10.388 ( -0.391 -7.770 -0.020) 7.780 10.458 ( 1.463 3.664 -4.599) 6.059 10.553 ( 0.682 8.390 -9.758) 12.887 10.742 ( 0.614 -4.280 -7.838) 8.952 10.971 ( 3.882 2.008 5.543) 7.059 11.347 ( -6.313 -1.981 5.903) 8.867 11.807 ( 0.770 6.154 8.494) 10.517 12.459 ( 6.682 2.455 -3.286) 7.841 12.767 ( 10.867 -4.186 2.650) 11.944 12.956 ( -10.469 5.562 -3.516) 12.366 13.265 ( 2.454 17.377 -9.133) 19.784 13.707 ( 5.636 -1.878 -29.761) 30.348 13.884 ( -3.683 -7.062 -15.239) 17.195 14.304 ( 4.160 7.695 -25.184) 26.660 15.133 ( 2.827 2.494 15.807) 16.250 15.368 ( -3.864 -2.017 11.455) 12.257 15.696 ( 1.315 2.701 -1.346) 3.292 15.781 ( 0.017 -0.670 1.868) 1.985 16.047 ( 1.515 1.733 9.526) 9.800 16.075 ( -0.961 -0.877 14.464) 14.522 16.481 ( 2.869 4.057 5.234) 7.217 16.938 ( -3.367 -5.921 -4.647) 8.245 18.065 ( -0.044 -3.811 2.695) 4.667 18.193 ( -2.332 -0.222 -1.221) 2.642 20.689 ( -1.328 -4.721 1.797) 5.223 20.896 ( -1.516 1.525 -2.302) 3.150 21.194 ( 2.599 2.432 0.069) 3.560 21.402 ( -3.428 -5.804 -5.794) 8.889 26.537 ( -1.550 -3.489 9.551) 10.286 26.862 ( -1.006 -0.305 0.325) 1.100 26.917 ( -0.974 -2.265 -0.973) 2.650 27.657 ( -0.023 -0.055 -0.318) 0.323 27.659 ( -0.134 -0.181 -0.453) 0.506 27.779 ( 0.936 1.630 -26.213) 26.281 28.672 ( -0.010 0.464 0.408) 0.618 28.690 ( 0.138 -0.350 0.578) 0.690 28.802 ( 0.595 1.175 -1.530) 2.018 28.836 ( 0.340 0.402 -2.854) 2.902 29.581 ( -0.406 8.619 9.728) 13.004 29.681 ( 5.134 1.402 7.739) 9.392 29.846 ( 3.869 2.512 8.703) 9.850 29.963 ( 1.790 5.335 -2.014) 5.977 30.134 ( -0.393 -0.550 2.032) 2.142 30.417 ( -5.251 -8.916 -2.981) 10.769 31.798 ( -2.806 -4.951 20.215) 21.001 33.424 ( -3.006 -5.195 -15.710) 16.818 ======================= Grid point 93 (24/36) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -2.915 2.602 12.715) 13.302 1.847 ( 2.142 -0.628 11.876) 12.084 1.936 ( 1.012 -1.129 1.516) 2.144 1.994 ( -0.104 -3.187 2.864) 4.286 2.130 ( 0.256 8.590 3.356) 9.226 2.200 ( -0.791 1.266 0.327) 1.528 2.235 ( -1.656 3.621 1.513) 4.260 2.269 ( -3.468 -1.587 0.208) 3.820 2.323 ( 4.288 5.951 5.506) 9.171 2.364 ( -5.031 -2.400 7.611) 9.434 2.486 ( -3.041 -2.698 -4.579) 6.123 2.530 ( -2.971 1.122 -3.260) 4.551 2.589 ( 3.868 -1.644 -3.611) 5.541 2.726 ( 8.759 -8.942 7.245) 14.462 3.107 ( 0.635 10.308 11.050) 15.125 3.124 ( -7.232 -2.386 24.893) 26.032 3.438 ( 6.710 -9.361 1.204) 11.580 3.880 ( 1.600 -0.327 8.087) 8.250 4.168 ( -20.461 30.243 -8.620) 37.518 4.688 ( 10.137 -0.119 -12.000) 15.709 4.754 ( -1.993 -5.825 -10.087) 11.817 4.913 ( -5.902 7.494 -0.159) 9.541 4.980 ( 0.913 0.894 -14.342) 14.398 5.164 ( -10.709 -16.886 -3.101) 20.234 5.223 ( 5.911 1.069 6.626) 8.944 5.240 ( 9.374 2.076 0.490) 9.614 5.394 ( 6.150 -7.821 -2.535) 10.267 5.994 ( -2.225 -4.233 5.389) 7.205 6.111 ( 5.843 -6.361 11.620) 14.479 6.855 ( -7.422 9.587 -6.714) 13.859 7.033 ( 6.320 2.080 -6.289) 9.155 7.150 ( 1.046 -7.629 -24.306) 25.496 7.511 ( -1.410 6.465 -1.289) 6.741 7.647 ( -6.213 -1.033 0.347) 6.308 7.690 ( 3.514 0.964 13.014) 13.514 7.787 ( 2.238 -4.911 8.045) 9.688 8.508 ( 0.473 -1.728 19.050) 19.134 8.740 ( -0.504 0.141 9.722) 9.736 8.780 ( -4.692 8.731 5.895) 11.532 9.007 ( 4.672 -5.374 5.206) 8.822 9.615 ( -0.650 -1.621 -4.054) 4.414 9.728 ( 4.883 -8.285 -11.373) 14.894 9.912 ( -1.377 -0.089 7.816) 7.936 10.084 ( -1.938 7.201 11.567) 13.763 10.317 ( 5.365 -11.769 6.998) 14.706 10.521 ( -4.304 7.604 -12.203) 15.009 10.625 ( 0.808 4.235 -6.540) 7.833 10.714 ( 1.283 -6.648 -13.108) 14.754 11.019 ( -6.871 8.726 5.982) 12.615 11.270 ( 5.764 -5.853 5.602) 9.943 11.868 ( -0.089 1.440 8.795) 8.912 12.485 ( 2.074 -3.823 -2.626) 5.081 12.791 ( -12.050 9.200 0.243) 15.163 12.970 ( 6.084 -1.804 0.248) 6.350 13.472 ( 2.819 6.732 -10.392) 12.699 13.699 ( -8.169 -2.618 -20.282) 22.021 13.766 ( 2.960 1.026 -25.415) 25.607 14.391 ( 1.290 -2.150 -30.988) 31.089 15.147 ( -3.918 5.867 16.070) 17.550 15.342 ( 6.255 -9.132 10.571) 15.305 15.741 ( -0.461 1.711 0.581) 1.865 15.770 ( -0.246 -0.526 2.200) 2.275 16.051 ( 0.090 -0.835 14.610) 14.634 16.062 ( 0.500 -0.193 14.936) 14.945 16.570 ( -6.696 11.212 2.149) 13.235 16.846 ( 4.705 -8.126 -3.405) 9.988 18.036 ( -3.542 4.853 2.480) 6.500 18.183 ( 3.789 -5.245 -1.022) 6.551 20.639 ( 0.411 -1.421 2.059) 2.536 20.903 ( -1.244 3.539 -3.457) 5.101 21.268 ( -0.418 -3.249 -1.564) 3.630 21.296 ( 2.605 -1.292 -1.997) 3.527 26.501 ( 0.142 -0.487 10.330) 10.342 26.859 ( 0.427 -0.104 0.015) 0.440 26.888 ( 0.984 -2.082 -0.644) 2.391 27.656 ( -0.005 -0.043 -0.356) 0.359 27.656 ( 0.052 -0.028 -0.397) 0.402 27.795 ( -0.258 0.448 -25.546) 25.551 28.676 ( -0.091 0.373 0.493) 0.624 28.688 ( 0.253 -0.679 0.471) 0.864 28.815 ( -0.732 1.318 -1.726) 2.292 28.840 ( 0.334 -0.652 -2.552) 2.655 29.658 ( -0.958 6.597 6.939) 9.622 29.726 ( -1.897 -1.050 7.888) 8.181 29.886 ( -2.191 2.776 9.329) 9.977 30.017 ( 0.107 -0.168 1.054) 1.073 30.155 ( -0.830 1.766 -0.717) 2.079 30.279 ( 3.098 -5.230 -2.537) 6.586 31.742 ( 1.564 -2.736 18.800) 19.062 33.368 ( 0.777 -1.343 -16.339) 16.413 ======================= Grid point 146 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -0.000 0.000 30.509) 30.509 1.391 ( 0.000 -0.000 30.509) 30.509 1.842 ( -0.000 -0.000 -13.820) 13.820 1.842 ( 0.000 0.000 -13.820) 13.820 2.109 ( 0.000 -0.000 14.861) 14.861 2.201 ( 0.000 0.000 -0.053) 0.053 2.347 ( 0.000 -0.000 0.967) 0.967 2.347 ( 0.000 0.000 0.967) 0.967 2.383 ( -0.000 0.000 -2.671) 2.671 2.383 ( 0.000 -0.000 -2.671) 2.671 2.555 ( -0.000 0.000 4.716) 4.716 2.644 ( -0.000 0.000 -2.902) 2.902 2.997 ( 0.000 0.000 12.871) 12.871 2.997 ( -0.000 0.000 12.871) 12.871 3.402 ( -0.000 0.000 -27.786) 27.786 3.402 ( -0.000 0.000 -27.786) 27.786 3.450 ( 0.000 0.000 25.094) 25.094 3.805 ( 0.000 0.000 24.337) 24.337 3.805 ( -0.000 -0.000 24.337) 24.337 3.880 ( 0.000 0.000 -16.790) 16.790 4.213 ( 0.000 0.000 -15.301) 15.301 4.213 ( 0.000 0.000 -15.301) 15.301 5.341 ( 0.000 0.000 24.049) 24.049 5.550 ( 0.000 0.000 2.986) 2.986 5.645 ( -0.000 0.000 7.407) 7.407 5.921 ( 0.000 0.000 1.840) 1.840 5.921 ( 0.000 0.000 1.840) 1.840 6.021 ( 0.000 0.000 -7.740) 7.740 6.021 ( -0.000 -0.000 -7.740) 7.740 6.262 ( -0.000 0.000 -50.406) 50.406 6.805 ( 0.000 -0.000 15.103) 15.103 6.805 ( 0.000 -0.000 15.103) 15.103 6.989 ( 0.000 -0.000 -4.327) 4.327 6.989 ( 0.000 0.000 -4.327) 4.327 8.541 ( -0.000 0.000 28.534) 28.534 8.541 ( 0.000 0.000 28.534) 28.534 9.169 ( 0.000 0.000 -31.740) 31.740 9.169 ( -0.000 0.000 -31.740) 31.740 9.773 ( 0.000 0.000 -2.762) 2.762 9.785 ( 0.000 0.000 -3.993) 3.993 10.175 ( 0.000 -0.000 1.490) 1.490 10.175 ( 0.000 0.000 1.490) 1.490 10.228 ( 0.000 0.000 -3.434) 3.434 10.228 ( 0.000 0.000 -3.434) 3.434 10.499 ( 0.000 0.000 3.398) 3.398 10.505 ( -0.000 -0.000 3.089) 3.089 11.001 ( 0.000 0.000 4.700) 4.700 11.001 ( 0.000 0.000 4.700) 4.700 11.043 ( 0.000 -0.000 0.324) 0.324 11.043 ( 0.000 0.000 0.324) 0.324 11.240 ( -0.000 0.000 33.055) 33.055 11.829 ( 0.000 -0.000 -25.144) 25.144 12.414 ( 0.000 0.000 12.957) 12.957 12.414 ( 0.000 -0.000 12.957) 12.957 12.732 ( 0.000 -0.000 -18.273) 18.273 12.732 ( 0.000 -0.000 -18.273) 18.273 13.483 ( -0.000 -0.000 10.882) 10.882 13.731 ( 0.000 0.000 -13.195) 13.195 15.219 ( 0.000 -0.000 16.632) 16.632 15.219 ( 0.000 0.000 16.632) 16.632 15.512 ( -0.000 0.000 -12.348) 12.348 15.512 ( 0.000 0.000 -12.348) 12.348 15.970 ( 0.000 0.000 3.664) 3.664 16.040 ( 0.000 -0.000 -3.182) 3.182 16.916 ( 0.000 0.000 3.910) 3.910 16.998 ( -0.000 -0.000 -4.041) 4.041 18.496 ( 0.000 -0.000 11.728) 11.728 18.716 ( 0.000 0.000 -9.635) 9.635 20.995 ( 0.000 -0.000 0.440) 0.440 20.995 ( 0.000 -0.000 0.440) 0.440 21.005 ( -0.000 0.000 -0.541) 0.541 21.005 ( -0.000 0.000 -0.541) 0.541 26.952 ( 0.000 0.000 0.199) 0.199 26.952 ( 0.000 -0.000 0.199) 0.199 26.960 ( -0.000 0.000 -0.502) 0.502 26.960 ( 0.000 0.000 -0.502) 0.502 27.677 ( 0.000 0.000 0.914) 0.914 27.694 ( 0.000 -0.000 -0.760) 0.760 28.699 ( 0.000 0.000 1.586) 1.586 28.699 ( -0.000 0.000 1.586) 1.586 28.731 ( -0.000 0.000 -1.482) 1.482 28.731 ( 0.000 -0.000 -1.482) 1.482 29.584 ( 0.000 0.000 2.564) 2.564 29.584 ( -0.000 -0.000 2.564) 2.564 29.633 ( 0.000 0.000 -2.228) 2.228 29.633 ( 0.000 0.000 -2.228) 2.228 30.135 ( -0.000 0.000 19.370) 19.370 30.581 ( -0.000 0.000 -24.374) 24.374 33.584 ( 0.000 0.000 17.169) 17.169 33.887 ( 0.000 0.000 -12.756) 12.756 ======================= Grid point 147 (26/36) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 6.995 3.939 23.386) 24.725 1.546 ( 11.326 6.508 18.222) 22.420 1.837 ( 0.174 0.281 -9.607) 9.613 1.857 ( 1.199 0.653 -11.870) 11.948 2.187 ( 5.038 2.767 8.094) 9.927 2.222 ( 1.092 0.803 0.968) 1.666 2.327 ( -1.621 -0.864 1.479) 2.358 2.351 ( -0.058 -0.603 1.262) 1.400 2.374 ( -0.960 0.212 -2.376) 2.571 2.391 ( 0.494 -0.039 -2.250) 2.304 2.543 ( -1.104 -0.583 4.977) 5.132 2.633 ( -1.302 -0.716 -3.331) 3.647 3.017 ( 1.913 -0.835 11.698) 11.882 3.060 ( 4.045 4.260 9.938) 11.544 3.312 ( -5.768 -6.873 -14.758) 17.272 3.345 ( -7.284 1.221 5.277) 9.077 3.481 ( 5.139 0.153 -1.945) 5.497 3.716 ( -6.079 -1.750 10.488) 12.248 3.845 ( 0.959 5.293 17.469) 18.278 3.901 ( 7.829 -2.032 -0.769) 8.125 4.173 ( -3.042 -1.300 -16.296) 16.628 4.317 ( 5.924 3.904 -20.542) 21.732 5.151 ( -12.819 -7.909 14.636) 21.002 5.370 ( -11.132 -6.605 -4.711) 13.775 5.592 ( -1.819 0.422 13.854) 13.979 5.861 ( -2.300 -0.985 3.424) 4.241 5.947 ( 0.975 -7.885 5.492) 9.659 6.027 ( -5.138 8.866 -7.810) 12.884 6.191 ( 10.295 0.378 -6.638) 12.255 6.339 ( 5.750 4.268 -36.880) 37.569 6.853 ( 4.139 1.639 10.220) 11.147 6.946 ( 5.657 5.529 7.254) 10.733 7.002 ( 5.540 0.680 -1.510) 5.782 7.069 ( 5.702 4.361 -1.804) 7.402 8.496 ( -4.017 -2.462 26.731) 27.143 8.623 ( 6.053 3.754 29.371) 30.223 9.048 ( -12.441 -7.657 -23.834) 27.955 9.234 ( 2.338 1.967 -26.437) 26.613 9.592 ( -14.234 -6.048 -3.934) 15.958 9.606 ( -6.367 -5.429 -8.960) 12.259 9.908 ( -15.622 -10.126 5.930) 19.539 9.985 ( -18.384 -11.896 -0.869) 21.914 10.141 ( -3.625 -0.482 -0.368) 3.675 10.158 ( -2.997 -2.501 -1.019) 4.034 10.505 ( -13.891 -9.237 4.728) 17.339 10.552 ( -14.553 -7.795 0.060) 16.509 10.672 ( -0.220 1.480 10.985) 11.086 10.792 ( 2.944 4.195 -1.875) 5.457 11.064 ( 4.595 3.394 5.435) 7.885 11.101 ( 7.834 1.367 1.850) 8.165 11.529 ( 10.228 4.388 12.931) 17.061 11.844 ( 2.385 3.251 -15.933) 16.435 12.460 ( 5.102 0.371 11.576) 12.656 12.707 ( 8.950 10.620 3.097) 14.229 12.798 ( 11.897 3.365 -10.160) 16.003 12.976 ( 9.982 5.841 -14.816) 18.796 13.503 ( 2.909 1.681 9.986) 10.536 13.742 ( 1.753 1.029 -13.274) 13.429 15.236 ( 1.338 0.907 16.611) 16.689 15.365 ( 9.128 4.973 6.739) 12.388 15.521 ( 1.113 -0.031 -10.729) 10.786 15.536 ( 1.503 1.691 -10.839) 11.072 15.990 ( 1.783 1.038 5.534) 5.906 16.072 ( 2.494 1.426 -2.505) 3.811 16.883 ( -2.721 -1.567 6.017) 6.787 16.994 ( -0.526 -0.301 -4.933) 4.970 18.396 ( -6.663 -3.845 10.394) 12.932 18.591 ( -9.286 -5.364 -8.363) 13.600 20.963 ( -2.700 -1.339 1.533) 3.381 20.992 ( -1.350 -1.001 -1.225) 2.080 21.034 ( 3.132 1.639 2.164) 4.145 21.121 ( 7.200 4.330 -7.528) 11.281 26.933 ( -1.933 -0.271 2.614) 3.262 26.948 ( 0.016 -1.572 0.827) 1.777 26.959 ( -0.509 0.384 -0.733) 0.971 27.027 ( 5.161 3.037 -6.443) 8.796 27.670 ( -0.443 -0.256 0.651) 0.828 27.684 ( -0.699 -0.404 -0.691) 1.062 28.690 ( -0.539 -0.345 1.648) 1.768 28.703 ( 0.267 0.219 1.591) 1.628 28.726 ( -0.242 -0.218 -1.775) 1.805 28.736 ( 0.402 0.287 -1.606) 1.680 29.590 ( 0.706 0.187 3.396) 3.474 29.616 ( 2.563 1.536 4.535) 5.431 29.654 ( 1.436 0.842 -2.472) 2.981 29.687 ( 4.074 2.495 -2.150) 5.239 30.180 ( 3.186 1.838 16.628) 17.030 30.565 ( -1.392 -0.803 -20.804) 20.866 33.280 ( -20.775 -11.993 28.252) 37.063 33.722 ( -12.483 -7.208 -16.999) 22.288 ======================= Grid point 148 (27/36) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 4.825 1.313 10.403) 11.543 1.800 ( 6.890 1.741 -1.891) 7.354 1.899 ( 3.796 5.212 0.981) 6.522 1.934 ( 6.860 4.294 -3.050) 8.649 2.175 ( -5.502 -1.515 6.388) 8.566 2.238 ( -2.442 -1.130 -0.069) 2.692 2.297 ( -0.717 -1.952 1.507) 2.569 2.330 ( 0.119 -1.274 0.142) 1.287 2.375 ( -1.389 1.705 -1.021) 2.424 2.400 ( 1.847 0.441 -2.412) 3.070 2.489 ( -3.430 -2.377 2.291) 4.760 2.566 ( -4.610 -1.714 -4.805) 6.876 2.986 ( -0.183 -9.216 9.706) 13.386 3.056 ( -8.986 -4.262 3.294) 10.477 3.211 ( -2.852 8.444 2.554) 9.272 3.302 ( -1.738 1.722 -7.058) 7.470 3.540 ( 4.700 0.607 21.386) 21.905 3.686 ( 3.598 1.516 9.226) 10.018 4.032 ( 10.088 5.348 -12.408) 16.862 4.055 ( 6.004 -1.813 -15.433) 16.659 4.154 ( 7.815 4.408 19.054) 21.061 4.483 ( 6.535 7.314 -7.593) 12.404 4.919 ( -0.453 -7.115 2.235) 7.471 5.108 ( -9.520 -4.146 -9.878) 14.331 5.535 ( -8.576 4.688 6.492) 11.733 5.759 ( -10.488 -8.228 -2.220) 13.513 5.870 ( 4.064 -2.493 8.751) 9.966 6.012 ( -4.409 4.266 3.127) 6.886 6.281 ( -2.112 -0.625 -7.456) 7.774 6.467 ( 6.419 -1.415 -26.684) 27.481 6.953 ( 4.787 -2.525 3.500) 6.445 6.984 ( 1.539 1.369 0.339) 2.087 7.236 ( 7.797 5.136 4.540) 10.382 7.283 ( 10.228 9.589 -0.009) 14.019 8.322 ( -10.291 -6.220 17.688) 21.389 8.554 ( -22.315 -11.767 -3.038) 25.409 8.787 ( 2.127 2.258 24.248) 24.446 9.155 ( -7.260 -5.465 -11.883) 14.959 9.286 ( -10.251 -4.668 11.413) 16.035 9.420 ( -17.237 -14.104 9.303) 24.137 9.551 ( -7.917 -2.483 -8.300) 11.736 9.700 ( 10.090 1.361 -26.938) 28.798 10.044 ( -4.535 -0.088 4.834) 6.629 10.164 ( 0.475 0.724 -6.180) 6.241 10.252 ( -5.096 -4.206 3.506) 7.480 10.376 ( -3.608 -1.187 -8.484) 9.295 10.639 ( -6.481 0.860 11.831) 13.517 10.801 ( -5.401 2.501 -4.324) 7.357 11.167 ( 3.487 1.623 10.314) 11.008 11.284 ( 8.345 -1.709 -0.170) 8.520 11.750 ( 12.270 -0.394 8.885) 15.155 11.985 ( 4.943 8.995 -12.383) 16.084 12.585 ( 6.503 0.928 6.434) 9.195 12.834 ( 1.714 7.010 -12.871) 14.756 13.025 ( 2.535 1.565 3.499) 4.595 13.112 ( 5.139 -0.207 -8.915) 10.292 13.678 ( 10.024 5.853 1.065) 11.657 13.800 ( 1.510 1.260 -10.460) 10.643 15.282 ( 2.150 1.384 16.479) 16.676 15.534 ( 5.873 0.577 -0.447) 5.919 15.558 ( 3.471 -0.728 -8.892) 9.573 15.601 ( 1.099 5.669 -7.069) 9.128 16.062 ( 4.170 2.508 9.235) 10.439 16.153 ( 4.210 2.284 -0.347) 4.803 16.783 ( -5.653 -3.154 9.858) 11.793 16.957 ( -2.843 -1.545 -7.417) 8.092 18.248 ( -5.174 -2.863 4.969) 7.723 18.347 ( -8.990 -5.369 -4.172) 11.272 20.871 ( -4.982 -2.377 2.951) 6.259 20.927 ( -3.545 -2.891 -2.276) 5.109 21.128 ( 4.453 2.553 3.665) 6.307 21.268 ( 4.081 2.749 -10.976) 12.028 26.879 ( -3.128 -0.901 9.652) 10.186 26.932 ( 0.026 -1.362 1.338) 1.909 26.949 ( -0.699 -0.070 -1.111) 1.314 27.151 ( 4.218 2.579 -16.901) 17.609 27.660 ( -0.391 -0.226 0.161) 0.479 27.666 ( -0.678 -0.396 -0.507) 0.935 28.682 ( 0.057 -0.134 1.635) 1.641 28.712 ( 0.102 0.875 0.686) 1.117 28.725 ( 0.637 -0.440 -1.142) 1.380 28.753 ( 0.933 0.784 -2.093) 2.423 29.610 ( 1.503 -0.581 4.464) 4.746 29.677 ( 1.487 0.430 -1.213) 1.966 29.716 ( 4.194 3.498 6.458) 8.458 29.816 ( 5.907 4.098 -2.144) 7.502 30.251 ( 1.894 1.097 11.332) 11.542 30.510 ( -3.273 -1.898 -13.531) 14.050 32.789 ( -17.611 -10.148 34.667) 40.186 33.373 ( -14.619 -8.447 -23.616) 29.031 ======================= Grid point 149 (28/36) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 3.682 1.936 6.008) 7.307 1.859 ( 2.116 -1.476 -6.703) 7.182 2.003 ( 0.459 -2.815 4.684) 5.484 2.061 ( 1.551 2.104 1.256) 2.900 2.102 ( -0.823 2.164 5.973) 6.406 2.181 ( -1.753 3.367 -1.100) 3.952 2.258 ( -0.671 -1.233 2.463) 2.835 2.288 ( -4.707 -1.009 7.501) 8.913 2.323 ( -2.448 -1.585 -2.840) 4.071 2.413 ( -0.277 -2.553 -0.446) 2.606 2.445 ( -2.326 -2.343 -3.525) 4.830 2.481 ( 0.543 3.080 -9.594) 10.091 2.839 ( -8.628 -5.179 9.992) 14.181 2.866 ( -1.633 -8.366 6.016) 10.432 3.212 ( -5.413 2.977 -3.464) 7.082 3.220 ( -4.100 1.917 -1.494) 4.766 3.611 ( 2.047 0.828 19.423) 19.549 3.924 ( 8.845 2.132 6.619) 11.251 4.089 ( 6.047 3.242 -10.422) 12.478 4.242 ( 9.675 6.553 -13.036) 17.506 4.502 ( 10.951 8.703 27.576) 30.922 4.680 ( 9.191 -5.875 17.718) 20.806 4.913 ( 8.346 -1.451 -10.430) 13.437 5.123 ( 5.327 8.792 -11.459) 15.395 5.370 ( -14.039 2.821 -4.161) 14.912 5.478 ( -5.171 -9.173 -7.598) 12.985 5.841 ( -7.094 -0.958 -2.268) 7.509 5.958 ( -8.649 2.373 -5.154) 10.344 6.192 ( -0.200 0.480 8.164) 8.181 6.554 ( 5.582 -3.918 -19.909) 21.044 6.920 ( -1.825 -6.475 3.045) 7.384 6.998 ( -1.541 -3.843 -4.636) 6.215 7.411 ( 5.293 5.601 7.765) 10.939 7.520 ( 5.110 6.638 -2.755) 8.818 8.054 ( -9.899 -4.984 6.318) 12.758 8.115 ( -12.350 -7.280 1.868) 14.457 8.723 ( -6.348 -0.288 13.617) 15.027 8.903 ( -8.925 -6.939 -0.880) 11.339 9.117 ( -3.145 -5.076 15.161) 16.295 9.331 ( 9.632 -1.640 14.612) 17.578 9.503 ( -3.178 6.463 -9.529) 11.944 9.893 ( 7.073 0.821 -15.693) 17.233 9.982 ( -2.305 0.455 5.717) 6.181 10.075 ( -4.158 -3.626 -4.880) 7.366 10.281 ( 5.452 1.423 -5.538) 7.900 10.339 ( 0.144 0.241 -10.197) 10.201 10.490 ( -9.331 0.288 11.389) 14.726 10.684 ( -8.733 0.788 -6.534) 10.936 11.218 ( 1.543 -0.104 12.824) 12.917 11.364 ( 3.749 -2.411 -0.466) 4.482 11.928 ( 8.819 -3.045 9.405) 13.248 12.163 ( 3.928 7.343 -11.334) 14.065 12.670 ( 3.110 -0.666 1.868) 3.689 12.841 ( -7.410 4.241 -11.024) 13.943 13.145 ( 8.248 -0.254 1.350) 8.361 13.195 ( 5.361 3.177 -6.383) 8.920 13.768 ( -3.760 -1.338 -3.858) 5.550 13.874 ( 4.291 2.820 -15.085) 15.935 15.331 ( 1.769 0.785 16.409) 16.523 15.603 ( 3.832 -2.681 -9.593) 10.672 15.636 ( 3.277 1.809 -0.983) 3.871 15.665 ( -0.076 4.301 -3.474) 5.529 16.188 ( 6.006 3.391 10.942) 12.935 16.263 ( 4.662 2.390 3.086) 6.080 16.623 ( -7.345 -3.778 12.737) 15.180 16.861 ( -4.819 -2.384 -10.728) 12.000 18.128 ( -4.364 -2.238 5.648) 7.480 18.231 ( -0.943 -1.014 -4.429) 4.640 20.757 ( -4.275 -1.868 3.231) 5.675 20.821 ( -3.764 -3.135 -2.703) 5.595 21.233 ( 3.902 2.436 2.100) 5.057 21.326 ( 0.617 0.597 -7.269) 7.319 26.816 ( -2.453 -0.794 15.533) 15.746 26.922 ( 0.063 -0.751 1.504) 1.682 26.935 ( -0.509 -0.239 -1.308) 1.424 27.220 ( 1.487 0.993 -23.256) 23.325 27.653 ( -0.181 -0.107 -0.141) 0.253 27.654 ( -0.306 -0.186 -0.307) 0.471 28.686 ( 0.302 -0.018 1.475) 1.506 28.722 ( -0.062 0.690 -1.717) 1.852 28.740 ( 1.072 0.025 1.505) 1.848 28.782 ( 1.074 0.829 -2.533) 2.873 29.628 ( 1.344 -0.904 4.690) 4.962 29.694 ( 0.374 -0.080 -2.106) 2.140 29.850 ( 5.366 4.184 8.821) 11.140 29.964 ( 5.110 3.703 -2.175) 6.675 30.256 ( -1.099 -0.613 7.169) 7.278 30.411 ( -4.580 -2.728 -7.578) 9.265 32.471 ( -8.719 -5.008 32.376) 33.902 33.082 ( -8.692 -5.029 -27.046) 28.850 ======================= Grid point 150 (29/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 0.000 0.000 1.477) 1.477 1.858 ( 0.000 0.000 -2.181) 2.181 1.969 ( 0.000 0.000 3.699) 3.699 2.034 ( 0.000 0.000 -3.326) 3.326 2.160 ( 0.000 0.000 8.824) 8.824 2.172 ( 0.000 0.000 2.058) 2.058 2.234 ( 0.000 0.000 -0.786) 0.786 2.270 ( 0.000 0.000 3.817) 3.817 2.279 ( 0.000 0.000 3.137) 3.137 2.365 ( 0.000 0.000 -3.460) 3.460 2.415 ( 0.000 0.000 -0.520) 0.520 2.531 ( 0.000 0.000 -10.379) 10.379 2.712 ( 0.000 0.000 11.893) 11.893 2.796 ( 0.000 0.000 3.194) 3.194 3.164 ( 0.000 0.000 -0.611) 0.611 3.199 ( 0.000 0.000 -1.824) 1.824 3.638 ( 0.000 0.000 19.634) 19.634 3.962 ( 0.000 0.000 2.365) 2.365 4.223 ( 0.000 0.000 5.051) 5.051 4.454 ( 0.000 0.000 -9.100) 9.100 4.658 ( 0.000 0.000 11.349) 11.349 4.663 ( 0.000 -0.000 9.864) 9.864 5.029 ( 0.000 0.000 8.278) 8.278 5.185 ( -0.000 0.000 -5.874) 5.874 5.288 ( 0.000 0.000 -9.708) 9.708 5.448 ( 0.000 -0.000 -4.297) 4.297 5.747 ( -0.000 0.000 -2.506) 2.506 5.793 ( 0.000 0.000 -24.793) 24.793 6.261 ( 0.000 -0.000 14.421) 14.421 6.559 ( 0.000 0.000 -9.661) 9.661 6.877 ( 0.000 0.000 -7.205) 7.205 6.895 ( -0.000 0.000 -3.946) 3.946 7.507 ( 0.000 0.000 6.622) 6.622 7.591 ( 0.000 0.000 -2.626) 2.626 7.935 ( 0.000 0.000 3.511) 3.511 7.971 ( 0.000 0.000 3.341) 3.341 8.659 ( 0.000 0.000 11.476) 11.476 8.784 ( 0.000 0.000 2.437) 2.437 9.071 ( 0.000 0.000 15.389) 15.389 9.453 ( -0.000 0.000 -22.438) 22.438 9.492 ( 0.000 -0.000 28.469) 28.469 9.950 ( 0.000 0.000 -2.875) 2.875 9.991 ( 0.000 -0.000 -4.625) 4.625 9.996 ( 0.000 0.000 0.350) 0.350 10.356 ( -0.000 0.000 -11.690) 11.690 10.362 ( 0.000 0.000 9.011) 9.011 10.406 ( 0.000 0.000 -7.073) 7.073 10.561 ( 0.000 0.000 -8.013) 8.013 11.230 ( 0.000 0.000 13.568) 13.568 11.384 ( 0.000 -0.000 -0.690) 0.690 11.995 ( 0.000 0.000 10.882) 10.882 12.242 ( 0.000 0.000 -10.129) 10.129 12.716 ( -0.000 0.000 -2.003) 2.003 12.754 ( 0.000 -0.000 -9.199) 9.199 13.199 ( 0.000 0.000 2.975) 2.975 13.329 ( 0.000 0.000 -11.506) 11.506 13.690 ( 0.000 0.000 1.874) 1.874 13.922 ( 0.000 0.000 -21.376) 21.376 15.353 ( 0.000 0.000 16.428) 16.428 15.625 ( 0.000 0.000 -10.241) 10.241 15.680 ( 0.000 0.000 -1.540) 1.540 15.686 ( 0.000 0.000 -1.707) 1.707 16.304 ( -0.000 -0.000 7.864) 7.864 16.321 ( 0.000 0.000 8.006) 8.006 16.502 ( 0.000 0.000 14.591) 14.591 16.788 ( 0.000 0.000 -13.098) 13.098 18.077 ( 0.000 0.000 8.226) 8.226 18.225 ( 0.000 0.000 -6.306) 6.306 20.705 ( 0.000 0.000 2.924) 2.924 20.763 ( 0.000 0.000 -2.504) 2.504 21.305 ( -0.000 -0.000 -1.651) 1.651 21.312 ( 0.000 0.000 -2.435) 2.435 26.787 ( 0.000 0.000 17.635) 17.635 26.919 ( 0.000 0.000 1.477) 1.477 26.929 ( 0.000 0.000 -1.306) 1.306 27.236 ( 0.000 0.000 -25.141) 25.141 27.650 ( 0.000 0.000 -0.222) 0.222 27.651 ( 0.000 0.000 -0.239) 0.239 28.689 ( 0.000 0.000 1.407) 1.407 28.725 ( 0.000 0.000 -2.024) 2.024 28.752 ( 0.000 0.000 1.982) 1.982 28.798 ( 0.000 0.000 -2.567) 2.567 29.637 ( 0.000 0.000 4.381) 4.381 29.695 ( 0.000 0.000 -1.842) 1.842 29.945 ( 0.000 -0.000 8.611) 8.611 30.031 ( 0.000 0.000 -0.516) 0.516 30.243 ( 0.000 0.000 3.686) 3.686 30.330 ( 0.000 0.000 -4.853) 4.853 32.367 ( 0.000 0.000 30.852) 30.852 32.975 ( 0.000 0.000 -27.891) 27.891 ======================= Grid point 156 (30/36) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 3.845 9.703 13.442) 17.018 1.746 ( 6.151 11.746 5.631) 14.406 1.833 ( 1.997 0.433 -2.190) 2.995 1.894 ( 1.722 2.049 -8.224) 8.648 2.227 ( 0.734 -3.654 2.833) 4.681 2.238 ( -1.198 0.593 2.296) 2.657 2.306 ( -2.101 -1.126 0.869) 2.538 2.323 ( -1.540 -0.358 0.213) 1.595 2.364 ( 1.453 -1.285 0.083) 1.941 2.392 ( -0.028 0.705 -2.275) 2.382 2.523 ( -0.933 -1.708 3.233) 3.774 2.594 ( -1.476 -3.422 -3.437) 5.070 2.972 ( -6.177 -3.114 5.930) 9.111 3.080 ( -6.874 -9.799 -3.240) 12.400 3.207 ( 10.742 7.175 9.259) 15.893 3.439 ( 7.561 2.313 17.737) 19.419 3.532 ( -2.887 9.869 -10.744) 14.871 3.687 ( 1.803 -7.541 22.314) 23.623 3.889 ( 2.480 10.177 -9.874) 14.395 4.012 ( -1.004 9.197 11.915) 15.085 4.130 ( 0.144 -2.128 -14.178) 14.338 4.408 ( 4.782 2.447 -17.602) 18.403 4.898 ( -9.245 -10.495 8.578) 16.408 5.202 ( -6.135 -9.114 -14.413) 18.123 5.593 ( 7.542 -3.018 14.480) 16.603 5.821 ( -5.641 2.210 4.529) 7.565 5.876 ( -3.490 -2.928 10.222) 11.191 6.094 ( 10.843 -7.579 3.252) 13.622 6.189 ( -8.384 2.698 -14.044) 16.578 6.438 ( 0.063 4.294 -30.609) 30.908 6.920 ( 0.029 4.340 4.218) 6.052 6.992 ( 0.468 1.894 -1.977) 2.778 7.157 ( 6.595 10.154 7.049) 14.010 7.230 ( 7.721 9.511 -0.084) 12.251 8.388 ( -5.271 -8.480 20.952) 23.209 8.691 ( -5.323 -15.854 2.187) 16.866 8.756 ( -3.589 -1.208 18.735) 19.114 9.242 ( -2.285 -2.944 -14.065) 14.550 9.366 ( -0.857 -8.998 -0.326) 9.044 9.547 ( -12.359 -15.466 4.523) 20.308 9.620 ( -13.403 -21.672 0.821) 25.495 9.654 ( -1.555 5.702 -22.887) 23.638 10.064 ( 0.194 -6.834 5.880) 9.018 10.168 ( -0.527 2.508 -0.635) 2.641 10.226 ( -6.072 -10.568 -2.434) 12.429 10.300 ( -2.257 -6.849 -6.577) 9.760 10.747 ( 2.137 -2.358 10.211) 10.695 10.866 ( 3.881 -2.091 -2.072) 4.871 11.116 ( 0.737 2.292 10.527) 10.798 11.266 ( 0.681 12.160 -3.065) 12.559 11.686 ( 0.882 11.243 9.975) 15.056 11.932 ( 8.227 5.295 -12.310) 15.725 12.562 ( 1.887 8.504 8.184) 11.952 12.829 ( 7.304 2.462 -13.100) 15.199 12.976 ( 2.727 6.006 4.048) 7.739 13.075 ( -0.290 3.594 -11.097) 11.668 13.614 ( 5.339 9.158 4.932) 11.692 13.784 ( 1.465 2.150 -11.615) 11.903 15.287 ( 2.190 3.158 15.635) 16.100 15.453 ( 0.207 3.119 -1.156) 3.333 15.546 ( 0.600 2.127 -4.501) 5.014 15.612 ( 4.663 5.222 -9.935) 12.154 16.037 ( 2.132 3.558 8.002) 9.013 16.125 ( 1.947 3.556 -1.064) 4.192 16.818 ( -2.610 -4.619 8.766) 10.246 16.972 ( -1.185 -2.136 -6.479) 6.924 18.283 ( -3.198 -5.630 6.346) 9.067 18.408 ( -6.116 -10.457 -5.341) 13.240 20.918 ( -1.491 -3.971 2.052) 4.712 20.948 ( -2.327 -2.177 -0.817) 3.290 21.093 ( 1.905 3.474 3.070) 5.012 21.228 ( 2.995 4.516 -11.145) 12.393 26.900 ( -0.365 -2.840 7.222) 7.769 26.929 ( -1.976 -0.346 2.070) 2.882 26.950 ( -0.164 -0.948 -1.389) 1.690 27.124 ( 3.095 5.151 -14.356) 15.563 27.662 ( -0.254 -0.440 0.284) 0.582 27.671 ( -0.434 -0.747 -0.563) 1.032 28.682 ( -0.232 -0.194 1.670) 1.698 28.709 ( 0.427 -0.047 1.147) 1.225 28.725 ( -0.111 0.657 -1.727) 1.851 28.746 ( 0.593 0.658 -1.835) 2.038 29.609 ( 0.013 2.114 5.351) 5.754 29.675 ( 2.631 3.688 5.351) 7.012 29.703 ( 1.551 3.269 -2.962) 4.676 29.756 ( 3.278 3.999 -1.156) 5.298 30.235 ( 1.504 2.608 12.725) 13.076 30.529 ( -1.627 -2.814 -15.497) 15.835 32.908 ( -11.431 -19.822 34.370) 41.290 33.469 ( -8.772 -15.185 -22.101) 28.213 ======================= Grid point 157 (31/36) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -0.530 7.434 6.220) 9.708 1.866 ( -1.351 5.006 -5.093) 7.268 1.966 ( 4.968 0.774 4.704) 6.885 2.012 ( 5.911 2.676 1.574) 6.677 2.157 ( -1.920 -2.007 4.567) 5.345 2.206 ( 0.074 -0.975 -0.347) 1.038 2.240 ( -0.793 -2.244 3.288) 4.059 2.304 ( -0.842 -0.920 -0.387) 1.306 2.363 ( 0.503 -1.926 0.963) 2.211 2.408 ( -3.087 -1.415 -2.814) 4.410 2.449 ( -2.253 -0.361 -0.063) 2.282 2.531 ( -1.576 -1.583 -5.534) 5.968 2.838 ( -3.138 -3.316 6.103) 7.622 2.901 ( -5.368 -5.571 1.145) 7.821 3.419 ( -6.575 6.665 2.293) 9.639 3.492 ( -11.568 9.005 -5.800) 15.765 3.616 ( 1.712 7.676 23.772) 25.039 3.711 ( 13.612 3.109 15.839) 21.114 3.998 ( 6.288 0.103 -13.586) 14.971 4.145 ( 4.922 3.050 -8.631) 10.393 4.275 ( 13.159 5.581 16.348) 21.715 4.535 ( 10.006 -0.277 -3.766) 10.694 4.705 ( -0.774 -6.985 -2.726) 7.538 5.076 ( 1.031 -1.301 -22.890) 22.950 5.663 ( -12.873 -3.517 13.421) 18.927 5.698 ( -15.630 6.595 9.686) 19.534 5.781 ( 10.537 -3.011 11.888) 16.169 6.051 ( -2.221 -6.374 -3.296) 7.512 6.212 ( 6.178 -3.419 -8.075) 10.726 6.375 ( -3.031 -2.959 -31.222) 31.508 6.919 ( -2.803 -0.578 4.515) 5.346 7.013 ( -1.345 2.563 -5.014) 5.790 7.376 ( 5.971 6.246 7.163) 11.224 7.471 ( 7.958 6.693 -1.538) 10.511 8.159 ( -8.149 -8.587 10.651) 15.924 8.255 ( -13.405 -14.154 1.395) 19.545 8.835 ( 0.845 1.249 19.888) 19.945 9.058 ( -16.226 -4.814 -0.343) 16.928 9.101 ( -8.542 -10.064 10.309) 16.749 9.231 ( -1.331 -5.114 8.410) 9.932 9.506 ( 8.049 -0.119 -12.331) 14.726 9.791 ( 4.207 6.296 -19.804) 21.202 9.988 ( -0.426 -7.464 7.832) 10.827 10.046 ( -2.945 -6.947 -0.768) 7.584 10.226 ( 2.092 2.977 -5.356) 6.475 10.284 ( 3.653 -2.345 -11.355) 12.156 10.673 ( -6.746 -2.155 12.946) 14.757 10.852 ( -3.481 -1.574 -4.285) 5.740 11.140 ( 2.048 -2.217 12.697) 13.051 11.324 ( -1.569 3.734 -3.548) 5.385 11.841 ( 4.259 8.720 11.220) 14.834 12.148 ( 5.879 7.760 -19.491) 21.788 12.705 ( 0.453 9.125 11.399) 14.608 12.972 ( 6.968 -0.031 3.157) 7.650 13.039 ( -5.727 4.429 -6.810) 9.939 13.076 ( 7.956 -0.976 -15.431) 17.389 13.784 ( 0.162 -0.467 -6.165) 6.185 13.813 ( 4.158 2.132 -9.664) 10.735 15.339 ( -0.193 2.898 11.707) 12.062 15.481 ( 2.959 -2.153 -3.660) 5.176 15.619 ( 3.023 4.490 1.977) 5.762 15.726 ( 1.322 5.073 -6.292) 8.190 16.140 ( 4.053 4.836 9.016) 11.004 16.212 ( 3.566 3.201 1.770) 5.108 16.701 ( -4.902 -4.243 11.185) 12.928 16.901 ( -3.016 -3.781 -8.630) 9.893 18.187 ( -4.340 -2.640 1.863) 5.410 18.222 ( -2.168 -5.572 -1.274) 6.113 20.824 ( -4.340 -2.907 2.243) 5.685 20.864 ( -3.979 -2.385 -1.471) 4.867 21.175 ( 3.889 1.876 3.153) 5.347 21.298 ( 2.021 -0.030 -9.241) 9.459 26.853 ( -2.132 -1.825 14.376) 14.647 26.898 ( -0.092 -1.533 1.335) 2.035 26.930 ( -0.329 -1.515 -1.612) 2.237 27.212 ( 1.693 2.673 -21.574) 21.805 27.655 ( -0.192 -0.229 -0.064) 0.306 27.657 ( -0.338 -0.395 -0.356) 0.630 28.682 ( 0.150 0.138 1.523) 1.536 28.713 ( 0.442 -0.659 -0.450) 0.912 28.741 ( 0.360 1.664 -0.217) 1.716 28.770 ( 1.103 0.766 -2.211) 2.587 29.634 ( -0.361 3.595 6.789) 7.691 29.741 ( -1.549 5.519 -4.073) 7.032 29.793 ( 5.323 3.380 7.573) 9.854 29.890 ( 6.743 2.849 -1.420) 7.457 30.260 ( -0.322 -0.748 8.403) 8.443 30.445 ( -3.415 -4.372 -9.335) 10.859 32.550 ( -9.037 -11.437 33.667) 36.687 33.162 ( -8.625 -10.517 -26.352) 29.655 ======================= Grid point 158 (32/36) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 2.887 6.614 1.580) 7.387 1.874 ( -3.329 3.003 -0.612) 4.524 1.962 ( -0.162 1.559 5.701) 5.913 2.048 ( -0.278 0.029 -3.067) 3.080 2.176 ( -0.859 -1.984 5.328) 5.749 2.203 ( -1.403 3.117 4.327) 5.514 2.226 ( 0.703 -1.692 1.019) 2.097 2.304 ( -2.241 3.022 2.568) 4.555 2.309 ( -1.365 -0.212 0.437) 1.449 2.373 ( 3.488 -0.100 0.061) 3.490 2.410 ( -3.908 -0.940 -3.451) 5.298 2.530 ( 0.782 0.211 -8.937) 8.974 2.738 ( -6.308 -2.601 10.836) 12.805 2.807 ( 0.665 2.322 2.833) 3.723 3.266 ( -8.952 2.710 3.106) 9.856 3.342 ( -10.880 4.766 -2.857) 12.217 3.709 ( -3.106 10.237 18.362) 21.251 3.926 ( 5.034 -2.314 19.527) 20.297 4.084 ( 5.839 -3.753 -3.253) 7.666 4.400 ( 6.638 5.321 -20.672) 22.354 4.498 ( 17.245 -1.195 6.846) 18.592 4.654 ( 2.323 1.982 4.235) 5.221 4.901 ( 20.595 -0.097 -4.923) 21.176 5.151 ( 3.048 -4.556 -9.983) 11.390 5.346 ( -12.391 -4.530 4.002) 13.787 5.421 ( -11.482 -3.082 0.772) 11.914 5.733 ( -7.359 -7.713 7.701) 13.151 6.034 ( -5.270 2.426 -12.791) 14.045 6.218 ( 1.895 3.085 1.486) 3.914 6.462 ( 9.843 -2.157 -14.386) 17.564 6.844 ( -0.765 -0.140 2.447) 2.568 6.961 ( -4.685 -0.384 -8.491) 9.706 7.492 ( 2.175 2.527 6.815) 7.587 7.598 ( 0.890 0.917 -3.601) 3.821 7.975 ( -5.597 -2.703 4.750) 7.823 7.997 ( -3.767 -3.310 5.409) 7.376 8.759 ( -8.481 3.296 8.253) 12.285 8.815 ( -4.097 -1.588 5.151) 6.770 9.013 ( 3.451 -4.567 13.773) 14.915 9.259 ( 7.373 -5.737 1.654) 9.487 9.626 ( 0.240 3.060 -0.412) 3.097 9.867 ( 1.475 -4.898 3.202) 6.035 9.918 ( 2.824 -4.911 -8.549) 10.256 9.990 ( 0.519 1.757 -0.881) 2.033 10.293 ( 2.774 -1.469 -10.100) 10.577 10.355 ( 3.166 3.837 -7.254) 8.796 10.504 ( -8.639 -0.049 11.512) 14.393 10.721 ( -9.291 0.468 -7.034) 11.663 11.150 ( 3.193 -4.471 14.016) 15.054 11.349 ( 3.179 -1.136 -3.707) 5.014 11.993 ( 3.195 6.688 11.432) 13.624 12.283 ( 0.935 5.249 -17.849) 18.629 12.707 ( -5.317 4.308 9.994) 12.112 12.936 ( -7.679 3.120 -10.294) 13.216 13.136 ( 6.629 1.880 2.007) 7.177 13.265 ( 8.483 3.088 -12.374) 15.317 13.687 ( -3.343 -6.762 -1.033) 7.614 13.883 ( 2.416 -2.190 -20.209) 20.471 15.356 ( -0.128 1.241 12.076) 12.140 15.515 ( 4.108 -4.059 -4.696) 7.443 15.702 ( 0.244 4.127 2.006) 4.596 15.770 ( -1.409 4.004 -3.458) 5.475 16.261 ( 4.035 2.823 8.596) 9.907 16.301 ( 2.691 1.028 5.346) 6.073 16.575 ( -5.606 0.231 12.061) 13.302 16.807 ( -2.631 -2.527 -10.598) 11.208 18.092 ( -2.300 -0.975 5.904) 6.411 18.199 ( 1.515 -1.984 -4.540) 5.181 20.729 ( -2.755 -1.347 2.824) 4.169 20.787 ( -2.346 0.284 -2.567) 3.489 21.258 ( 3.737 0.096 0.237) 3.746 21.302 ( 0.071 -2.532 -4.181) 4.889 26.802 ( -1.649 -0.501 17.310) 17.396 26.892 ( 1.254 -1.784 1.404) 2.593 26.913 ( 0.428 -1.729 -0.990) 2.038 27.244 ( 0.006 1.105 -24.979) 25.003 27.651 ( -0.064 -0.093 -0.205) 0.234 27.651 ( -0.080 -0.102 -0.243) 0.275 28.687 ( 0.218 0.052 1.279) 1.298 28.712 ( 0.405 -0.897 -0.676) 1.193 28.762 ( 0.012 1.351 0.283) 1.380 28.793 ( 0.601 0.230 -2.320) 2.407 29.670 ( -0.890 4.925 6.038) 7.843 29.760 ( -2.770 5.919 -2.817) 7.116 29.921 ( 4.001 2.575 7.982) 9.293 30.018 ( 3.077 1.466 -1.274) 3.639 30.224 ( 0.016 -2.530 4.575) 5.228 30.328 ( -2.856 -5.258 -5.312) 8.001 32.359 ( -2.327 -5.267 31.582) 32.102 32.976 ( -2.722 -4.627 -28.105) 28.613 ======================= Grid point 159 (33/36) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -4.323 4.049 4.870) 7.668 1.915 ( -0.457 2.616 -4.563) 5.280 2.028 ( 1.006 -0.361 4.491) 4.616 2.078 ( 1.045 1.221 -1.539) 2.225 2.128 ( -2.712 2.301 2.913) 4.597 2.138 ( -6.205 -2.922 2.497) 7.299 2.243 ( 0.106 -1.028 6.238) 6.323 2.251 ( 0.925 2.263 3.028) 3.891 2.309 ( -1.181 1.071 -3.462) 3.812 2.391 ( 2.856 1.669 -3.960) 5.160 2.428 ( 0.833 1.107 0.157) 1.394 2.509 ( -1.938 -1.148 -6.662) 7.033 2.738 ( 5.835 2.666 15.494) 16.769 2.898 ( 2.899 5.071 0.387) 5.854 3.210 ( -1.197 5.230 3.078) 6.186 3.271 ( -3.897 8.656 -3.303) 10.051 3.705 ( -6.458 6.101 14.792) 17.255 3.963 ( 1.995 -0.395 16.879) 17.001 4.078 ( 1.245 -8.574 -1.524) 8.797 4.351 ( -11.113 -6.263 -11.488) 17.167 4.606 ( -6.340 -2.941 6.188) 9.335 4.791 ( 0.655 3.030 7.424) 8.045 4.919 ( 3.282 -23.878 -10.608) 26.334 5.004 ( -5.717 -13.093 -9.013) 16.892 5.303 ( 4.094 18.973 7.854) 20.938 5.518 ( 9.278 2.803 5.924) 11.359 5.695 ( 15.160 -1.971 -5.925) 16.396 5.868 ( -13.459 6.548 -23.065) 27.496 6.192 ( -3.245 -6.548 16.024) 17.612 6.580 ( 3.105 -1.842 -18.890) 19.232 6.917 ( 4.314 2.206 0.246) 4.851 6.995 ( 5.726 5.954 -4.491) 9.402 7.489 ( -6.159 0.313 4.610) 7.700 7.537 ( -3.685 -3.428 -1.355) 5.212 7.952 ( 4.480 1.603 5.879) 7.563 8.007 ( 5.057 2.639 2.779) 6.346 8.707 ( -1.426 4.220 12.602) 13.366 8.845 ( 4.935 5.435 2.119) 7.641 9.053 ( 4.801 -2.245 13.393) 14.404 9.320 ( 7.265 -9.188 -4.602) 12.585 9.546 ( -9.715 0.821 11.130) 14.796 9.858 ( 5.966 -6.518 4.782) 10.047 9.915 ( 0.078 -2.747 -6.023) 6.620 10.060 ( 1.024 3.885 -13.860) 14.431 10.260 ( -0.604 -6.909 -5.333) 8.749 10.391 ( -4.656 -0.969 -9.000) 10.180 10.449 ( 0.576 6.708 10.513) 12.485 10.642 ( 0.124 6.364 -6.397) 9.024 11.164 ( 3.382 -4.681 15.440) 16.485 11.401 ( 2.832 -0.523 -5.428) 6.145 12.073 ( -0.355 1.891 10.466) 10.641 12.252 ( -9.634 3.391 -7.121) 12.451 12.691 ( 0.519 1.516 3.238) 3.612 12.854 ( -6.038 7.036 -12.782) 15.790 13.203 ( -0.154 -1.310 -1.905) 2.317 13.274 ( -7.356 -4.893 -8.158) 12.025 13.669 ( 7.115 -1.068 -0.346) 7.203 13.878 ( 0.424 -3.422 -20.582) 20.869 15.357 ( -0.834 0.574 13.111) 13.150 15.534 ( 3.117 -5.065 -5.270) 7.946 15.700 ( -3.917 1.787 1.420) 4.534 15.763 ( -3.634 3.368 -3.626) 6.140 16.266 ( -4.523 -2.194 9.050) 10.353 16.307 ( -1.912 -1.527 5.526) 6.044 16.565 ( 2.241 4.749 12.003) 13.102 16.800 ( 3.182 0.782 -10.840) 11.324 18.088 ( 1.750 1.167 6.449) 6.784 18.206 ( 1.367 -1.852 -5.039) 5.539 20.721 ( 1.954 1.394 3.776) 4.474 20.800 ( 1.818 2.741 -3.699) 4.950 21.253 ( -1.890 -3.430 0.625) 3.965 21.302 ( 1.742 -1.368 -4.354) 4.885 26.794 ( 0.735 0.636 16.908) 16.936 26.903 ( 1.559 -1.184 1.480) 2.454 26.912 ( 1.247 -1.458 -0.679) 2.035 27.243 ( -1.062 0.505 -24.997) 25.025 27.651 ( 0.107 0.017 -0.206) 0.233 27.651 ( 0.144 0.016 -0.247) 0.286 28.689 ( 0.003 -0.006 1.147) 1.147 28.708 ( 0.249 -0.961 -0.273) 1.029 28.764 ( -0.958 0.733 -0.007) 1.206 28.791 ( -0.673 -0.531 -2.312) 2.466 29.693 ( -2.444 4.627 5.022) 7.253 29.766 ( -3.422 5.821 -1.577) 6.934 29.904 ( -5.073 -3.256 8.089) 10.088 30.006 ( -3.502 -2.748 -1.763) 4.788 30.224 ( 2.256 -1.263 4.797) 5.449 30.331 ( 5.915 -0.047 -5.359) 7.982 32.358 ( 5.704 -0.629 31.614) 32.131 32.976 ( 5.378 0.049 -28.112) 28.622 ======================= Grid point 160 (34/36) ======================= q-point: (-0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -6.484 7.102 5.707) 11.183 1.885 ( -3.122 -4.980 3.231) 6.707 1.939 ( -5.126 0.844 -1.402) 5.380 1.999 ( -7.599 -5.947 -2.132) 9.882 2.100 ( 4.253 3.065 6.136) 8.070 2.178 ( 4.681 1.593 -1.677) 5.222 2.270 ( 2.868 -0.290 3.837) 4.799 2.324 ( 1.936 1.277 2.616) 3.495 2.327 ( 1.486 -0.848 -1.468) 2.254 2.431 ( -1.448 -1.173 -6.081) 6.360 2.465 ( 2.555 1.518 -0.039) 2.972 2.499 ( 3.311 2.534 -3.255) 5.290 2.872 ( 7.261 -1.462 8.800) 11.502 2.972 ( 4.476 -2.839 1.955) 5.650 3.282 ( -5.938 13.918 3.191) 15.465 3.380 ( 1.668 13.587 -0.674) 13.705 3.624 ( -6.082 1.062 16.078) 17.222 3.828 ( -13.190 -6.950 10.399) 18.177 4.032 ( 1.037 -3.382 -15.790) 16.182 4.154 ( -2.234 -2.691 -7.687) 8.445 4.294 ( -14.423 -8.997 21.729) 27.589 4.512 ( -9.983 -12.123 1.633) 15.789 4.841 ( 4.648 -12.999 -8.087) 15.999 5.024 ( 5.693 4.428 -15.108) 16.741 5.489 ( -1.335 14.006 8.123) 16.246 5.779 ( 7.557 11.823 8.232) 16.268 5.792 ( 3.255 -0.663 -5.937) 6.804 6.004 ( 1.828 4.785 3.937) 6.460 6.087 ( 10.336 -8.866 -1.397) 13.689 6.535 ( -1.590 -6.025 -29.218) 29.875 6.984 ( 0.327 -2.113 4.391) 4.884 7.070 ( -2.442 -0.223 -3.669) 4.413 7.334 ( -8.759 0.362 7.086) 11.272 7.415 ( -8.346 -0.533 -0.709) 8.393 8.150 ( 12.752 3.272 10.451) 16.809 8.254 ( 18.119 4.474 0.059) 18.664 8.766 ( 1.541 3.500 20.068) 20.429 9.081 ( 9.802 7.618 -1.719) 12.533 9.193 ( 15.200 1.416 10.419) 18.483 9.329 ( 1.277 -5.913 11.887) 13.338 9.381 ( -2.360 -1.342 -7.799) 8.258 9.841 ( -6.529 -3.680 -18.836) 20.272 9.936 ( 6.790 -1.704 5.900) 9.155 10.084 ( 3.586 -1.431 -12.319) 12.909 10.220 ( 1.449 -2.034 -4.413) 5.071 10.266 ( -3.507 -2.976 -5.392) 7.087 10.608 ( 5.457 8.354 11.024) 14.869 10.765 ( 3.373 6.978 -4.286) 8.856 11.160 ( 0.814 -3.811 15.511) 15.993 11.412 ( -1.974 -0.599 -6.584) 6.899 11.959 ( -8.119 -10.247 7.314) 14.980 12.077 ( -13.215 7.213 -2.335) 15.236 12.696 ( -3.800 1.894 -1.799) 4.611 12.873 ( -3.386 7.734 -13.553) 15.967 13.032 ( -4.144 -8.078 5.636) 10.687 13.167 ( -2.916 -2.715 -9.270) 10.090 13.780 ( 2.808 0.621 -6.681) 7.274 13.803 ( -5.720 -2.689 -9.277) 11.226 15.337 ( -2.501 1.236 13.640) 13.922 15.517 ( 0.836 -5.690 -4.767) 7.470 15.613 ( -5.389 -0.040 1.180) 5.517 15.709 ( -5.858 2.824 -6.606) 9.270 16.138 ( -6.311 -1.102 9.644) 11.578 16.216 ( -4.762 -1.690 1.740) 5.344 16.696 ( 6.454 2.427 11.158) 13.117 16.897 ( 5.054 0.991 -8.741) 10.146 18.177 ( 5.086 2.219 3.034) 6.325 18.234 ( 5.155 -0.826 -2.389) 5.741 20.811 ( 4.815 2.686 3.633) 6.603 20.883 ( 3.852 1.590 -3.090) 5.188 21.173 ( -3.328 -2.318 3.232) 5.185 21.292 ( -1.122 -1.548 -9.062) 9.262 26.837 ( 2.616 1.259 13.178) 13.494 26.919 ( 1.506 -1.278 2.218) 2.970 26.927 ( 1.397 -0.303 -1.302) 1.934 27.210 ( -3.169 -0.016 -21.617) 21.848 27.655 ( 0.292 0.050 -0.060) 0.302 27.657 ( 0.508 0.088 -0.365) 0.632 28.685 ( -0.262 -0.239 1.392) 1.436 28.705 ( 0.205 -0.212 0.217) 0.366 28.747 ( -1.375 0.182 -0.828) 1.616 28.766 ( -1.202 -0.439 -2.152) 2.504 29.668 ( -3.643 1.091 5.295) 6.519 29.750 ( -4.038 2.932 1.931) 5.350 29.771 ( -5.289 -0.761 3.727) 6.514 29.871 ( -5.395 -4.511 -2.082) 7.334 30.259 ( 0.824 -0.079 8.451) 8.491 30.446 ( 5.414 0.723 -9.359) 10.836 32.550 ( 14.428 2.129 33.712) 36.731 33.162 ( 13.416 2.202 -26.363) 29.662 ======================= Grid point 165 (35/36) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -1.278 5.194 3.393) 6.334 1.915 ( 2.754 0.228 2.123) 3.485 1.994 ( -0.761 2.037 1.853) 2.857 2.029 ( -0.351 -1.772 -0.766) 1.963 2.150 ( 4.943 5.533 7.655) 10.660 2.202 ( 1.996 0.529 0.601) 2.151 2.229 ( 0.156 -0.355 1.181) 1.243 2.301 ( 1.601 0.135 -1.689) 2.331 2.309 ( 0.177 -0.927 1.900) 2.122 2.398 ( -2.640 0.905 -3.470) 4.453 2.440 ( -0.316 -1.077 0.264) 1.152 2.508 ( 0.731 -0.801 -4.054) 4.197 2.792 ( 0.072 -2.876 8.397) 8.876 2.873 ( -5.791 1.697 2.624) 6.580 3.352 ( 1.109 -7.098 13.267) 15.087 3.503 ( 1.557 -6.018 -5.748) 8.467 3.781 ( 1.534 1.519 17.786) 17.917 3.955 ( 5.663 12.250 8.566) 15.985 4.052 ( 3.268 5.175 -0.599) 6.149 4.184 ( 1.382 8.748 10.452) 13.700 4.443 ( -0.825 12.657 -22.221) 25.586 4.580 ( -0.241 1.090 -17.753) 17.788 4.691 ( 0.947 3.795 8.594) 9.442 5.018 ( 4.118 -5.192 -13.329) 14.885 5.493 ( -10.727 -9.107 12.708) 18.960 5.650 ( -15.972 -17.690 -4.702) 24.293 5.690 ( 8.993 -7.594 15.224) 19.243 5.949 ( 4.654 8.783 7.014) 12.166 6.176 ( 13.252 0.974 -8.807) 15.942 6.437 ( -9.675 4.191 -29.421) 31.253 6.896 ( -5.224 -2.492 6.664) 8.827 7.034 ( -3.968 -2.806 -6.881) 8.424 7.492 ( 2.655 5.725 3.867) 7.401 7.556 ( 5.780 2.548 -1.409) 6.472 7.995 ( -1.622 -6.515 8.139) 10.551 8.035 ( -4.645 -6.256 4.309) 8.904 8.814 ( 4.229 -2.424 15.510) 16.258 8.943 ( -4.343 -6.496 6.514) 10.173 8.976 ( -7.607 -1.866 5.513) 9.578 9.127 ( -4.691 -3.993 -6.806) 9.180 9.564 ( 5.505 4.122 8.126) 10.646 9.794 ( -2.670 -7.519 7.687) 11.080 9.899 ( 2.491 4.174 -8.872) 10.117 10.061 ( -3.569 5.084 -14.417) 15.699 10.212 ( 3.217 -2.560 -3.761) 5.572 10.362 ( 2.255 6.397 -10.142) 12.201 10.582 ( 0.580 -4.373 13.412) 14.118 10.753 ( 0.343 -6.013 -1.601) 6.232 11.107 ( -0.527 -1.062 10.838) 10.903 11.335 ( -6.004 -2.848 -7.911) 10.332 12.032 ( 0.824 7.491 13.426) 15.396 12.305 ( 3.101 5.718 -12.375) 13.980 12.830 ( 8.787 0.349 5.482) 10.363 12.954 ( -2.693 1.657 1.939) 3.709 13.112 ( 6.425 7.957 -6.694) 12.223 13.194 ( -1.021 6.298 -15.609) 16.862 13.670 ( -3.972 -8.643 -3.282) 10.062 13.834 ( -0.306 -1.143 -18.775) 18.812 15.374 ( 0.750 0.771 7.685) 7.760 15.456 ( -1.767 -0.682 -0.917) 2.105 15.726 ( 2.815 4.713 3.943) 6.759 15.799 ( 1.395 1.985 -1.727) 2.978 16.241 ( 2.150 3.859 7.661) 8.844 16.280 ( 1.303 2.969 4.508) 5.553 16.635 ( -0.200 -1.238 9.261) 9.345 16.811 ( -2.091 -4.347 -7.878) 9.237 18.120 ( -0.758 -2.789 2.533) 3.843 18.162 ( -1.598 -0.973 -1.775) 2.579 20.746 ( -1.587 -3.636 3.827) 5.512 20.830 ( -1.655 -1.344 -4.145) 4.661 21.210 ( 1.350 1.621 1.915) 2.849 21.282 ( -0.651 -1.138 -5.274) 5.434 26.812 ( -0.055 -1.579 17.064) 17.137 26.875 ( -1.566 -0.706 1.564) 2.323 26.894 ( -0.753 -1.732 -0.934) 2.107 27.250 ( 0.667 1.022 -24.899) 24.929 27.651 ( -0.081 -0.121 -0.188) 0.238 27.651 ( -0.103 -0.180 -0.249) 0.324 28.687 ( -0.076 0.258 0.993) 1.029 28.700 ( 0.013 -0.484 0.055) 0.487 28.773 ( 0.480 1.189 -0.852) 1.540 28.785 ( 0.614 0.635 -1.853) 2.052 29.748 ( 0.643 5.884 7.436) 9.504 29.836 ( 2.554 2.033 4.412) 5.488 29.900 ( 2.774 7.160 -2.362) 8.033 29.943 ( 4.684 3.323 -0.215) 5.747 30.209 ( -2.244 -3.912 5.396) 7.033 30.328 ( -4.065 -6.710 -5.774) 9.741 32.350 ( -4.063 -7.068 32.363) 33.374 32.976 ( -3.809 -6.582 -28.326) 29.329 ======================= Grid point 166 (36/36) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -2.388 2.902 2.634) 4.590 1.939 ( -0.850 2.403 0.415) 2.583 1.988 ( 1.822 -1.575 3.746) 4.454 2.027 ( 1.852 -3.735 -0.058) 4.169 2.191 ( -0.641 2.987 1.943) 3.621 2.209 ( -0.997 0.922 0.069) 1.359 2.283 ( -0.002 2.481 3.385) 4.197 2.293 ( -2.816 -0.610 2.389) 3.743 2.380 ( 1.601 3.267 -3.502) 5.050 2.389 ( -4.259 -0.405 -4.797) 6.428 2.431 ( -0.007 2.412 2.838) 3.725 2.499 ( 0.856 -1.345 -3.689) 4.019 2.740 ( -3.544 3.433 16.362) 17.089 2.865 ( 3.741 -0.857 3.609) 5.269 3.307 ( -3.566 2.647 8.467) 9.561 3.392 ( -1.450 0.656 -0.340) 1.627 3.785 ( 3.408 -5.617 24.786) 25.642 4.034 ( 0.124 -0.088 0.599) 0.618 4.097 ( -14.481 21.387 7.703) 26.953 4.497 ( -6.892 4.829 -22.460) 23.985 4.522 ( 17.061 2.929 1.037) 17.342 4.635 ( -1.207 -19.441 -0.996) 19.504 4.740 ( 10.477 2.166 -16.572) 19.725 4.909 ( -2.062 -18.718 -17.731) 25.865 5.347 ( 2.231 5.780 7.271) 9.553 5.376 ( 1.456 -1.047 4.431) 4.780 5.637 ( -3.978 -1.375 24.091) 24.456 6.140 ( 1.776 9.102 -2.146) 9.519 6.216 ( -12.001 -3.437 -1.477) 12.570 6.422 ( 9.282 -4.021 -22.419) 24.595 6.864 ( 1.343 0.591 -1.004) 1.778 6.932 ( 1.753 -2.335 -6.026) 6.696 7.554 ( -0.677 2.578 3.496) 4.396 7.617 ( -2.484 1.536 -2.552) 3.878 7.935 ( -1.304 -0.174 8.038) 8.145 7.968 ( 1.259 -0.871 5.869) 6.065 8.800 ( -1.957 1.000 9.675) 9.921 8.860 ( -3.462 4.222 2.913) 6.188 8.938 ( 3.861 -1.483 7.804) 8.832 9.082 ( 6.275 -10.035 -3.362) 12.304 9.627 ( -0.760 0.057 9.399) 9.430 9.708 ( 2.728 -5.618 8.359) 10.434 9.988 ( -5.124 5.170 -13.613) 15.436 10.068 ( 2.917 4.343 -9.531) 10.873 10.207 ( 0.374 -5.721 2.403) 6.216 10.439 ( -0.503 2.554 -11.516) 11.806 10.552 ( -3.635 4.711 10.575) 12.134 10.684 ( 0.452 -3.550 1.566) 3.906 11.105 ( -1.586 1.491 5.648) 6.053 11.262 ( 5.769 -6.558 -6.448) 10.857 12.100 ( -0.334 2.416 13.591) 13.808 12.358 ( -0.374 1.222 -10.672) 10.748 12.851 ( -7.835 8.205 6.342) 12.997 12.974 ( 0.523 0.440 -1.808) 1.933 13.223 ( -1.878 5.230 -9.225) 10.769 13.307 ( 1.234 -0.520 -15.148) 15.207 13.518 ( 3.013 -6.844 2.944) 8.037 13.811 ( 1.697 -3.201 -24.350) 24.618 15.384 ( -1.061 1.572 6.817) 7.076 15.443 ( 2.101 -2.846 0.371) 3.557 15.781 ( -1.614 2.802 3.128) 4.499 15.816 ( -0.319 0.448 0.708) 0.897 16.278 ( 0.382 -0.459 8.301) 8.322 16.312 ( 0.050 0.133 5.838) 5.840 16.642 ( -2.992 4.826 5.031) 7.586 16.754 ( 1.407 -2.774 -5.573) 6.383 18.095 ( -0.970 1.253 3.105) 3.486 18.150 ( 1.783 -2.536 -2.270) 3.842 20.705 ( 0.242 -0.677 4.534) 4.590 20.810 ( -0.290 0.967 -5.500) 5.592 21.244 ( 0.060 -1.292 -0.458) 1.372 21.256 ( 1.057 -0.884 -1.595) 2.108 26.798 ( -0.405 0.187 18.627) 18.632 26.864 ( 0.987 -0.679 0.721) 1.398 26.874 ( 0.657 -1.626 -0.340) 1.786 27.260 ( -0.243 0.381 -25.951) 25.955 27.649 ( 0.024 -0.020 -0.215) 0.217 27.650 ( 0.017 -0.045 -0.229) 0.234 28.689 ( 0.039 0.136 0.701) 0.715 28.696 ( 0.184 -0.550 0.144) 0.598 28.785 ( -0.360 0.716 -0.837) 1.159 28.794 ( 0.006 -0.136 -1.692) 1.697 29.799 ( -2.322 5.873 6.676) 9.190 29.866 ( -0.987 1.175 2.724) 3.126 29.987 ( -3.618 5.299 2.799) 7.000 30.035 ( -0.592 0.588 -0.086) 0.839 30.156 ( 1.744 -3.847 0.850) 4.309 30.205 ( 3.602 -5.245 -4.187) 7.617 32.274 ( 1.349 -2.345 32.038) 32.152 32.906 ( 1.050 -1.814 -29.026) 29.101 =================== 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 3/28800 10.0 294.610 294.610 460.065 -0.000 0.000 -0.000 3/28800 20.0 44.409 44.409 57.636 -0.000 0.000 -0.000 3/28800 30.0 17.861 17.861 24.505 -0.000 0.000 -0.000 3/28800 40.0 10.592 10.592 14.876 0.000 0.000 -0.000 3/28800 50.0 7.527 7.527 10.734 0.000 0.000 -0.000 3/28800 60.0 5.908 5.908 8.525 0.000 0.000 -0.000 3/28800 70.0 4.924 4.924 7.179 0.000 0.000 -0.000 3/28800 80.0 4.267 4.267 6.280 0.000 0.000 -0.000 3/28800 90.0 3.796 3.796 5.635 0.000 0.000 -0.000 3/28800 100.0 3.440 3.440 5.147 0.000 0.000 -0.000 3/28800 110.0 3.160 3.160 4.761 0.000 0.000 -0.000 3/28800 120.0 2.931 2.931 4.445 0.000 0.000 -0.000 3/28800 130.0 2.739 2.739 4.180 0.000 0.000 -0.000 3/28800 140.0 2.574 2.574 3.951 0.000 0.000 -0.000 3/28800 150.0 2.431 2.431 3.752 0.000 0.000 -0.000 3/28800 160.0 2.305 2.305 3.575 0.000 0.000 -0.000 3/28800 170.0 2.192 2.192 3.417 0.000 0.000 -0.000 3/28800 180.0 2.090 2.090 3.274 0.000 0.000 -0.000 3/28800 190.0 1.998 1.998 3.144 0.000 0.000 -0.000 3/28800 200.0 1.914 1.914 3.025 0.000 0.000 -0.000 3/28800 210.0 1.837 1.837 2.916 0.000 0.000 -0.000 3/28800 220.0 1.766 1.766 2.816 0.000 0.000 -0.000 3/28800 230.0 1.700 1.700 2.723 0.000 0.000 -0.000 3/28800 240.0 1.639 1.639 2.637 0.000 0.000 -0.000 3/28800 250.0 1.582 1.582 2.556 0.000 0.000 -0.000 3/28800 260.0 1.529 1.529 2.481 0.000 0.000 -0.000 3/28800 270.0 1.480 1.480 2.411 0.000 0.000 -0.000 3/28800 280.0 1.433 1.433 2.345 0.000 0.000 -0.000 3/28800 290.0 1.390 1.390 2.283 0.000 0.000 -0.000 3/28800 300.0 1.349 1.349 2.224 0.000 0.000 -0.000 3/28800 310.0 1.310 1.310 2.169 0.000 0.000 -0.000 3/28800 320.0 1.273 1.273 2.116 0.000 0.000 -0.000 3/28800 330.0 1.239 1.239 2.066 0.000 0.000 -0.000 3/28800 340.0 1.206 1.206 2.019 0.000 0.000 -0.000 3/28800 350.0 1.175 1.175 1.974 0.000 0.000 -0.000 3/28800 360.0 1.146 1.146 1.931 0.000 0.000 -0.000 3/28800 370.0 1.117 1.117 1.890 0.000 0.000 -0.000 3/28800 380.0 1.091 1.091 1.851 0.000 0.000 -0.000 3/28800 390.0 1.065 1.065 1.813 0.000 0.000 -0.000 3/28800 400.0 1.041 1.041 1.777 0.000 0.000 -0.000 3/28800 410.0 1.018 1.018 1.743 0.000 0.000 -0.000 3/28800 420.0 0.995 0.995 1.710 0.000 0.000 -0.000 3/28800 430.0 0.974 0.974 1.678 0.000 0.000 -0.000 3/28800 440.0 0.954 0.954 1.647 0.000 0.000 -0.000 3/28800 450.0 0.934 0.934 1.617 0.000 0.000 -0.000 3/28800 460.0 0.915 0.915 1.589 0.000 0.000 -0.000 3/28800 470.0 0.897 0.897 1.561 0.000 0.000 -0.000 3/28800 480.0 0.880 0.880 1.535 0.000 0.000 -0.000 3/28800 490.0 0.863 0.863 1.509 0.000 0.000 -0.000 3/28800 500.0 0.847 0.847 1.484 0.000 0.000 -0.000 3/28800 510.0 0.831 0.831 1.460 0.000 0.000 -0.000 3/28800 520.0 0.816 0.816 1.436 0.000 0.000 -0.000 3/28800 530.0 0.802 0.802 1.414 0.000 0.000 -0.000 3/28800 540.0 0.788 0.788 1.392 0.000 0.000 -0.000 3/28800 550.0 0.774 0.774 1.370 0.000 0.000 -0.000 3/28800 560.0 0.761 0.761 1.350 0.000 0.000 -0.000 3/28800 570.0 0.749 0.749 1.330 0.000 0.000 -0.000 3/28800 580.0 0.737 0.737 1.310 0.000 0.000 -0.000 3/28800 590.0 0.725 0.725 1.291 0.000 0.000 -0.000 3/28800 600.0 0.713 0.713 1.273 0.000 0.000 -0.000 3/28800 610.0 0.702 0.702 1.255 0.000 0.000 -0.000 3/28800 620.0 0.691 0.691 1.237 0.000 0.000 -0.000 3/28800 630.0 0.681 0.681 1.220 0.000 0.000 -0.000 3/28800 640.0 0.671 0.671 1.204 0.000 0.000 -0.000 3/28800 650.0 0.661 0.661 1.188 0.000 0.000 -0.000 3/28800 660.0 0.652 0.652 1.172 0.000 0.000 -0.000 3/28800 670.0 0.642 0.642 1.157 0.000 0.000 -0.000 3/28800 680.0 0.633 0.633 1.142 0.000 0.000 -0.000 3/28800 690.0 0.624 0.624 1.127 0.000 0.000 -0.000 3/28800 700.0 0.616 0.616 1.113 0.000 0.000 -0.000 3/28800 710.0 0.608 0.608 1.099 0.000 0.000 -0.000 3/28800 720.0 0.599 0.599 1.086 0.000 0.000 -0.000 3/28800 730.0 0.592 0.592 1.072 0.000 0.000 -0.000 3/28800 740.0 0.584 0.584 1.060 0.000 0.000 -0.000 3/28800 750.0 0.576 0.576 1.047 0.000 0.000 -0.000 3/28800 760.0 0.569 0.569 1.035 0.000 0.000 -0.000 3/28800 770.0 0.562 0.562 1.023 0.000 0.000 -0.000 3/28800 780.0 0.555 0.555 1.011 0.000 0.000 -0.000 3/28800 790.0 0.548 0.548 0.999 0.000 0.000 -0.000 3/28800 800.0 0.542 0.542 0.988 0.000 0.000 -0.000 3/28800 810.0 0.535 0.535 0.977 0.000 0.000 -0.000 3/28800 820.0 0.529 0.529 0.966 0.000 0.000 -0.000 3/28800 830.0 0.523 0.523 0.956 0.000 0.000 -0.000 3/28800 840.0 0.517 0.517 0.945 0.000 0.000 -0.000 3/28800 850.0 0.511 0.511 0.935 0.000 0.000 -0.000 3/28800 860.0 0.505 0.505 0.925 0.000 0.000 -0.000 3/28800 870.0 0.499 0.499 0.916 0.000 0.000 -0.000 3/28800 880.0 0.494 0.494 0.906 0.000 0.000 -0.000 3/28800 890.0 0.489 0.489 0.897 0.000 0.000 -0.000 3/28800 900.0 0.483 0.483 0.887 0.000 0.000 -0.000 3/28800 910.0 0.478 0.478 0.879 0.000 0.000 -0.000 3/28800 920.0 0.473 0.473 0.870 0.000 0.000 -0.000 3/28800 930.0 0.468 0.468 0.861 0.000 0.000 -0.000 3/28800 940.0 0.463 0.463 0.853 0.000 0.000 -0.000 3/28800 950.0 0.459 0.459 0.844 0.000 0.000 -0.000 3/28800 960.0 0.454 0.454 0.836 0.000 0.000 -0.000 3/28800 970.0 0.449 0.449 0.828 0.000 0.000 -0.000 3/28800 980.0 0.445 0.445 0.820 0.000 0.000 -0.000 3/28800 990.0 0.440 0.440 0.813 0.000 0.000 -0.000 3/28800 1000.0 0.436 0.436 0.805 0.000 0.000 -0.000 3/28800 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:53:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|