----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:44:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.308235369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.047167790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.741720009999998 Atomic positions (fractional): *1 Er 0.93805994789179 0.25000000000000 0.89272916022779 167.259 *2 Er 0.58074404752861 0.75000000000000 0.90250410214806 167.259 3 Er 0.41925595247138 0.25000000000000 0.09749589785194 167.259 4 Er 0.43805994789179 0.25000000000000 0.60727083977221 167.259 5 Er 0.08074404752861 0.75000000000000 0.59749589785194 167.259 6 Er 0.91925595247139 0.25000000000000 0.40250410214806 167.259 7 Er 0.06194005210821 0.75000000000000 0.10727083977221 167.259 8 Er 0.56194005210821 0.75000000000000 0.39272916022779 167.259 *9 Pb 0.72506148043274 0.75000000000000 0.16877815181629 207.200 10 Pb 0.27493851956726 0.25000000000000 0.83122184818371 207.200 11 Pb 0.22506148043274 0.75000000000000 0.33122184818371 207.200 12 Pb 0.77493851956726 0.25000000000000 0.66877815181629 207.200 *13 Se 0.63249032443516 0.25000000000000 0.02827170135896 78.960 *14 Se 0.51852708883780 0.25000000000000 0.78624327750997 78.960 *15 Se 0.09055732607406 0.75000000000000 0.92072209095649 78.960 16 Se 0.86750967556484 0.75000000000000 0.52827170135896 78.960 17 Se 0.36750967556484 0.75000000000000 0.97172829864104 78.960 *18 Se 0.70791000479164 0.25000000000000 0.32892219526735 78.960 19 Se 0.48147291116220 0.75000000000000 0.21375672249003 78.960 20 Se 0.90944267392594 0.25000000000000 0.07927790904352 78.960 21 Se 0.59055732607406 0.75000000000000 0.57927790904351 78.960 22 Se 0.98147291116220 0.75000000000000 0.28624327750997 78.960 23 Se 0.01852708883780 0.25000000000000 0.71375672249003 78.960 24 Se 0.79208999520836 0.75000000000000 0.82892219526735 78.960 25 Se 0.40944267392594 0.25000000000000 0.42072209095648 78.960 26 Se 0.13249032443516 0.25000000000000 0.47172829864104 78.960 27 Se 0.29208999520836 0.75000000000000 0.67107780473265 78.960 28 Se 0.20791000479164 0.25000000000000 0.17107780473265 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.308235369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.047167790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.741720009999998 Atomic positions (fractional): *1 Er 0.93805994789179 0.25000000000000 0.89272916022779 167.259 > 1 *2 Er 0.58074404752861 0.75000000000000 0.90250410214806 167.259 > 2 3 Er 0.41925595247138 0.25000000000000 0.09749589785194 167.259 > 3 4 Er 0.43805994789179 0.25000000000000 0.60727083977221 167.259 > 4 5 Er 0.08074404752861 0.75000000000000 0.59749589785194 167.259 > 5 6 Er 0.91925595247139 0.25000000000000 0.40250410214806 167.259 > 6 7 Er 0.06194005210821 0.75000000000000 0.10727083977221 167.259 > 7 8 Er 0.56194005210821 0.75000000000000 0.39272916022779 167.259 > 8 *9 Pb 0.72506148043274 0.75000000000000 0.16877815181629 207.200 > 9 10 Pb 0.27493851956726 0.25000000000000 0.83122184818371 207.200 > 10 11 Pb 0.22506148043274 0.75000000000000 0.33122184818371 207.200 > 11 12 Pb 0.77493851956726 0.25000000000000 0.66877815181629 207.200 > 12 *13 Se 0.63249032443516 0.25000000000000 0.02827170135896 78.960 > 13 *14 Se 0.51852708883780 0.25000000000000 0.78624327750997 78.960 > 14 *15 Se 0.09055732607406 0.75000000000000 0.92072209095649 78.960 > 15 16 Se 0.86750967556484 0.75000000000000 0.52827170135896 78.960 > 16 17 Se 0.36750967556484 0.75000000000000 0.97172829864104 78.960 > 17 *18 Se 0.70791000479164 0.25000000000000 0.32892219526735 78.960 > 18 19 Se 0.48147291116220 0.75000000000000 0.21375672249003 78.960 > 19 20 Se 0.90944267392594 0.25000000000000 0.07927790904352 78.960 > 20 21 Se 0.59055732607406 0.75000000000000 0.57927790904351 78.960 > 21 22 Se 0.98147291116220 0.75000000000000 0.28624327750997 78.960 > 22 23 Se 0.01852708883780 0.25000000000000 0.71375672249003 78.960 > 23 24 Se 0.79208999520836 0.75000000000000 0.82892219526735 78.960 > 24 25 Se 0.40944267392594 0.25000000000000 0.42072209095648 78.960 > 25 26 Se 0.13249032443516 0.25000000000000 0.47172829864104 78.960 > 26 27 Se 0.29208999520836 0.75000000000000 0.67107780473265 78.960 > 27 28 Se 0.20791000479164 0.25000000000000 0.17107780473265 78.960 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.308235369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.188671159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.741720009999998 Atomic positions (fractional): *1 Er 0.93805994789179 0.06250000000000 0.89272916022779 167.259 > 1 2 Er 0.93805994789179 0.31250000000000 0.89272916022779 167.259 > 1 3 Er 0.93805994789179 0.56250000000000 0.89272916022779 167.259 > 1 4 Er 0.93805994789179 0.81250000000000 0.89272916022779 167.259 > 1 *5 Er 0.58074404752861 0.18750000000000 0.90250410214806 167.259 > 2 6 Er 0.58074404752861 0.43750000000000 0.90250410214806 167.259 > 2 7 Er 0.58074404752861 0.68750000000000 0.90250410214806 167.259 > 2 8 Er 0.58074404752861 0.93750000000000 0.90250410214806 167.259 > 2 9 Er 0.41925595247138 0.06250000000000 0.09749589785194 167.259 > 3 10 Er 0.41925595247138 0.31250000000000 0.09749589785194 167.259 > 3 11 Er 0.41925595247138 0.56250000000000 0.09749589785194 167.259 > 3 12 Er 0.41925595247138 0.81250000000000 0.09749589785194 167.259 > 3 13 Er 0.43805994789179 0.06250000000000 0.60727083977221 167.259 > 4 14 Er 0.43805994789179 0.31250000000000 0.60727083977221 167.259 > 4 15 Er 0.43805994789179 0.56250000000000 0.60727083977221 167.259 > 4 16 Er 0.43805994789179 0.81250000000000 0.60727083977221 167.259 > 4 17 Er 0.08074404752861 0.18750000000000 0.59749589785194 167.259 > 5 18 Er 0.08074404752861 0.43750000000000 0.59749589785194 167.259 > 5 19 Er 0.08074404752861 0.68750000000000 0.59749589785194 167.259 > 5 20 Er 0.08074404752861 0.93750000000000 0.59749589785194 167.259 > 5 21 Er 0.91925595247139 0.06250000000000 0.40250410214806 167.259 > 6 22 Er 0.91925595247139 0.31250000000000 0.40250410214806 167.259 > 6 23 Er 0.91925595247139 0.56250000000000 0.40250410214806 167.259 > 6 24 Er 0.91925595247139 0.81250000000000 0.40250410214806 167.259 > 6 25 Er 0.06194005210821 0.18750000000000 0.10727083977221 167.259 > 7 26 Er 0.06194005210821 0.43750000000000 0.10727083977221 167.259 > 7 27 Er 0.06194005210821 0.68750000000000 0.10727083977221 167.259 > 7 28 Er 0.06194005210821 0.93750000000000 0.10727083977221 167.259 > 7 29 Er 0.56194005210821 0.18750000000000 0.39272916022779 167.259 > 8 30 Er 0.56194005210821 0.43750000000000 0.39272916022779 167.259 > 8 31 Er 0.56194005210821 0.68750000000000 0.39272916022779 167.259 > 8 32 Er 0.56194005210821 0.93750000000000 0.39272916022779 167.259 > 8 *33 Pb 0.72506148043274 0.18750000000000 0.16877815181629 207.200 > 9 34 Pb 0.72506148043274 0.43750000000000 0.16877815181629 207.200 > 9 35 Pb 0.72506148043274 0.68750000000000 0.16877815181629 207.200 > 9 36 Pb 0.72506148043274 0.93750000000000 0.16877815181629 207.200 > 9 37 Pb 0.27493851956726 0.06250000000000 0.83122184818371 207.200 > 10 38 Pb 0.27493851956726 0.31250000000000 0.83122184818371 207.200 > 10 39 Pb 0.27493851956726 0.56250000000000 0.83122184818371 207.200 > 10 40 Pb 0.27493851956726 0.81250000000000 0.83122184818371 207.200 > 10 41 Pb 0.22506148043274 0.18750000000000 0.33122184818371 207.200 > 11 42 Pb 0.22506148043274 0.43750000000000 0.33122184818371 207.200 > 11 43 Pb 0.22506148043274 0.68750000000000 0.33122184818371 207.200 > 11 44 Pb 0.22506148043274 0.93750000000000 0.33122184818371 207.200 > 11 45 Pb 0.77493851956726 0.06250000000000 0.66877815181629 207.200 > 12 46 Pb 0.77493851956726 0.31250000000000 0.66877815181629 207.200 > 12 47 Pb 0.77493851956726 0.56250000000000 0.66877815181629 207.200 > 12 48 Pb 0.77493851956726 0.81250000000000 0.66877815181629 207.200 > 12 *49 Se 0.63249032443516 0.06250000000000 0.02827170135896 78.960 > 13 50 Se 0.63249032443516 0.31250000000000 0.02827170135896 78.960 > 13 51 Se 0.63249032443516 0.56250000000000 0.02827170135896 78.960 > 13 52 Se 0.63249032443516 0.81250000000000 0.02827170135896 78.960 > 13 *53 Se 0.51852708883780 0.06250000000000 0.78624327750997 78.960 > 14 54 Se 0.51852708883780 0.31250000000000 0.78624327750997 78.960 > 14 55 Se 0.51852708883780 0.56250000000000 0.78624327750997 78.960 > 14 56 Se 0.51852708883780 0.81250000000000 0.78624327750997 78.960 > 14 *57 Se 0.09055732607406 0.18750000000000 0.92072209095649 78.960 > 15 58 Se 0.09055732607406 0.43750000000000 0.92072209095649 78.960 > 15 59 Se 0.09055732607406 0.68750000000000 0.92072209095649 78.960 > 15 60 Se 0.09055732607406 0.93750000000000 0.92072209095649 78.960 > 15 61 Se 0.86750967556484 0.18750000000000 0.52827170135896 78.960 > 16 62 Se 0.86750967556484 0.43750000000000 0.52827170135896 78.960 > 16 63 Se 0.86750967556484 0.68750000000000 0.52827170135896 78.960 > 16 64 Se 0.86750967556484 0.93750000000000 0.52827170135896 78.960 > 16 65 Se 0.36750967556484 0.18750000000000 0.97172829864104 78.960 > 17 66 Se 0.36750967556484 0.43750000000000 0.97172829864104 78.960 > 17 67 Se 0.36750967556484 0.68750000000000 0.97172829864104 78.960 > 17 68 Se 0.36750967556484 0.93750000000000 0.97172829864104 78.960 > 17 *69 Se 0.70791000479164 0.06250000000000 0.32892219526735 78.960 > 18 70 Se 0.70791000479164 0.31250000000000 0.32892219526735 78.960 > 18 71 Se 0.70791000479164 0.56250000000000 0.32892219526735 78.960 > 18 72 Se 0.70791000479164 0.81250000000000 0.32892219526735 78.960 > 18 73 Se 0.48147291116220 0.18750000000000 0.21375672249003 78.960 > 19 74 Se 0.48147291116220 0.43750000000000 0.21375672249003 78.960 > 19 75 Se 0.48147291116220 0.68750000000000 0.21375672249003 78.960 > 19 76 Se 0.48147291116220 0.93750000000000 0.21375672249003 78.960 > 19 77 Se 0.90944267392594 0.06250000000000 0.07927790904352 78.960 > 20 78 Se 0.90944267392594 0.31250000000000 0.07927790904352 78.960 > 20 79 Se 0.90944267392594 0.56250000000000 0.07927790904352 78.960 > 20 80 Se 0.90944267392594 0.81250000000000 0.07927790904352 78.960 > 20 81 Se 0.59055732607406 0.18750000000000 0.57927790904351 78.960 > 21 82 Se 0.59055732607406 0.43750000000000 0.57927790904351 78.960 > 21 83 Se 0.59055732607406 0.68750000000000 0.57927790904351 78.960 > 21 84 Se 0.59055732607406 0.93750000000000 0.57927790904351 78.960 > 21 85 Se 0.98147291116220 0.18750000000000 0.28624327750997 78.960 > 22 86 Se 0.98147291116220 0.43750000000000 0.28624327750997 78.960 > 22 87 Se 0.98147291116220 0.68750000000000 0.28624327750997 78.960 > 22 88 Se 0.98147291116220 0.93750000000000 0.28624327750997 78.960 > 22 89 Se 0.01852708883780 0.06250000000000 0.71375672249003 78.960 > 23 90 Se 0.01852708883780 0.31250000000000 0.71375672249003 78.960 > 23 91 Se 0.01852708883780 0.56250000000000 0.71375672249003 78.960 > 23 92 Se 0.01852708883780 0.81250000000000 0.71375672249003 78.960 > 23 93 Se 0.79208999520836 0.18750000000000 0.82892219526735 78.960 > 24 94 Se 0.79208999520836 0.43750000000000 0.82892219526735 78.960 > 24 95 Se 0.79208999520836 0.68750000000000 0.82892219526735 78.960 > 24 96 Se 0.79208999520836 0.93750000000000 0.82892219526735 78.960 > 24 97 Se 0.40944267392594 0.06250000000000 0.42072209095648 78.960 > 25 98 Se 0.40944267392594 0.31250000000000 0.42072209095648 78.960 > 25 99 Se 0.40944267392594 0.56250000000000 0.42072209095648 78.960 > 25 100 Se 0.40944267392594 0.81250000000000 0.42072209095648 78.960 > 25 101 Se 0.13249032443516 0.06250000000000 0.47172829864104 78.960 > 26 102 Se 0.13249032443516 0.31250000000000 0.47172829864104 78.960 > 26 103 Se 0.13249032443516 0.56250000000000 0.47172829864104 78.960 > 26 104 Se 0.13249032443516 0.81250000000000 0.47172829864104 78.960 > 26 105 Se 0.29208999520836 0.18750000000000 0.67107780473265 78.960 > 27 106 Se 0.29208999520836 0.43750000000000 0.67107780473265 78.960 > 27 107 Se 0.29208999520836 0.68750000000000 0.67107780473265 78.960 > 27 108 Se 0.29208999520836 0.93750000000000 0.67107780473265 78.960 > 27 109 Se 0.20791000479164 0.06250000000000 0.17107780473265 78.960 > 28 110 Se 0.20791000479164 0.31250000000000 0.17107780473265 78.960 > 28 111 Se 0.20791000479164 0.56250000000000 0.17107780473265 78.960 > 28 112 Se 0.20791000479164 0.81250000000000 0.17107780473265 78.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6416028 0.0000000 0.0000000 0.0000000 10.2842732 0.0000000 0.0000000 0.0000000 9.6789844 -------------------------- Born effective charges -------------------------- 1 Er 3.3453578 0.0000000 0.2809025 0.0000000 4.4520143 0.0000000 0.4955118 0.0000000 4.7597904 2 Er 3.5759767 0.0000000 -0.0143853 0.0000000 4.6177730 0.0000000 -0.4058206 0.0000000 3.8415928 3 Er 3.5759767 0.0000000 -0.0143853 0.0000000 4.6177730 0.0000000 -0.4058206 0.0000000 3.8415928 4 Er 3.3453578 0.0000000 -0.2809025 0.0000000 4.4520143 0.0000000 -0.4955118 0.0000000 4.7597904 5 Er 3.5759767 0.0000000 0.0143853 0.0000000 4.6177730 0.0000000 0.4058206 0.0000000 3.8415928 6 Er 3.5759767 0.0000000 0.0143853 0.0000000 4.6177730 0.0000000 0.4058206 0.0000000 3.8415928 7 Er 3.3453578 0.0000000 0.2809025 0.0000000 4.4520143 0.0000000 0.4955118 0.0000000 4.7597904 8 Er 3.3453578 0.0000000 -0.2809025 0.0000000 4.4520143 0.0000000 -0.4955118 0.0000000 4.7597904 9 Pb 4.5515100 0.0000000 0.0519549 0.0000000 4.1365762 0.0000000 -0.0076358 0.0000000 3.8566763 10 Pb 4.5515100 0.0000000 0.0519549 0.0000000 4.1365762 0.0000000 -0.0076358 0.0000000 3.8566763 11 Pb 4.5515100 0.0000000 -0.0519549 0.0000000 4.1365762 0.0000000 0.0076358 0.0000000 3.8566763 12 Pb 4.5515100 0.0000000 -0.0519549 0.0000000 4.1365762 0.0000000 0.0076358 0.0000000 3.8566763 13 Se -2.3703987 0.0000000 -0.4894480 0.0000000 -3.6884485 0.0000000 -0.4078674 0.0000000 -3.3847725 14 Se -3.0350889 0.0000000 -0.4394381 0.0000000 -2.7162529 0.0000000 -0.2910382 0.0000000 -3.4391250 15 Se -3.0274153 0.0000000 0.5293800 0.0000000 -3.2849350 0.0000000 0.0535573 0.0000000 -2.8841003 16 Se -2.3703987 0.0000000 0.4894480 0.0000000 -3.6884485 0.0000000 0.4078674 0.0000000 -3.3847725 17 Se -2.3703987 0.0000000 -0.4894480 0.0000000 -3.6884485 0.0000000 -0.4078674 0.0000000 -3.3847725 18 Se -3.0399415 0.0000000 0.0451295 0.0000000 -3.5167271 0.0000000 0.0812301 0.0000000 -2.7500617 19 Se -3.0350889 0.0000000 -0.4394381 0.0000000 -2.7162529 0.0000000 -0.2910382 0.0000000 -3.4391250 20 Se -3.0274153 0.0000000 0.5293800 0.0000000 -3.2849350 0.0000000 0.0535573 0.0000000 -2.8841003 21 Se -3.0274153 0.0000000 -0.5293800 0.0000000 -3.2849350 0.0000000 -0.0535573 0.0000000 -2.8841003 22 Se -3.0350889 0.0000000 0.4394381 0.0000000 -2.7162529 0.0000000 0.2910382 0.0000000 -3.4391250 23 Se -3.0350889 0.0000000 0.4394381 0.0000000 -2.7162529 0.0000000 0.2910382 0.0000000 -3.4391250 24 Se -3.0399415 0.0000000 -0.0451295 0.0000000 -3.5167271 0.0000000 -0.0812301 0.0000000 -2.7500617 25 Se -3.0274153 0.0000000 -0.5293800 0.0000000 -3.2849350 0.0000000 -0.0535573 0.0000000 -2.8841003 26 Se -2.3703987 0.0000000 0.4894480 0.0000000 -3.6884485 0.0000000 0.4078674 0.0000000 -3.3847725 27 Se -3.0399415 0.0000000 0.0451295 0.0000000 -3.5167271 0.0000000 0.0812301 0.0000000 -2.7500617 28 Se -3.0399415 0.0000000 -0.0451295 0.0000000 -3.5167271 0.0000000 -0.0812301 0.0000000 -2.7500617 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.097 Solver_block: 200 / 480 - Time: 3.079 Solver_block: 300 / 480 - Time: 3.070 Solver_block: 400 / 480 - Time: 3.078 Solver_block: 480 / 480 - Time: 2.503 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.944 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:45:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:45:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.308235369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.047167790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.741720009999998 Atomic positions (fractional): 1 Er 0.93805994789179 0.25000000000000 0.89272916022779 167.259 2 Er 0.58074404752861 0.75000000000000 0.90250410214806 167.259 3 Er 0.41925595247138 0.25000000000000 0.09749589785194 167.259 4 Er 0.43805994789179 0.25000000000000 0.60727083977221 167.259 5 Er 0.08074404752861 0.75000000000000 0.59749589785194 167.259 6 Er 0.91925595247139 0.25000000000000 0.40250410214806 167.259 7 Er 0.06194005210821 0.75000000000000 0.10727083977221 167.259 8 Er 0.56194005210821 0.75000000000000 0.39272916022779 167.259 9 Pb 0.72506148043274 0.75000000000000 0.16877815181629 207.200 10 Pb 0.27493851956726 0.25000000000000 0.83122184818371 207.200 11 Pb 0.22506148043274 0.75000000000000 0.33122184818371 207.200 12 Pb 0.77493851956726 0.25000000000000 0.66877815181629 207.200 13 Se 0.63249032443516 0.25000000000000 0.02827170135896 78.960 14 Se 0.51852708883780 0.25000000000000 0.78624327750997 78.960 15 Se 0.09055732607406 0.75000000000000 0.92072209095649 78.960 16 Se 0.86750967556484 0.75000000000000 0.52827170135896 78.960 17 Se 0.36750967556484 0.75000000000000 0.97172829864104 78.960 18 Se 0.70791000479164 0.25000000000000 0.32892219526735 78.960 19 Se 0.48147291116220 0.75000000000000 0.21375672249003 78.960 20 Se 0.90944267392594 0.25000000000000 0.07927790904352 78.960 21 Se 0.59055732607406 0.75000000000000 0.57927790904351 78.960 22 Se 0.98147291116220 0.75000000000000 0.28624327750997 78.960 23 Se 0.01852708883780 0.25000000000000 0.71375672249003 78.960 24 Se 0.79208999520836 0.75000000000000 0.82892219526735 78.960 25 Se 0.40944267392594 0.25000000000000 0.42072209095648 78.960 26 Se 0.13249032443516 0.25000000000000 0.47172829864104 78.960 27 Se 0.29208999520836 0.75000000000000 0.67107780473265 78.960 28 Se 0.20791000479164 0.25000000000000 0.17107780473265 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.308235369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.188671159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.741720009999998 Atomic positions (fractional): 1 Er 0.93805994789179 0.06250000000000 0.89272916022779 167.259 > 1 2 Er 0.93805994789179 0.31250000000000 0.89272916022779 167.259 > 1 3 Er 0.93805994789179 0.56250000000000 0.89272916022779 167.259 > 1 4 Er 0.93805994789179 0.81250000000000 0.89272916022779 167.259 > 1 5 Er 0.58074404752861 0.18750000000000 0.90250410214806 167.259 > 5 6 Er 0.58074404752861 0.43750000000000 0.90250410214806 167.259 > 5 7 Er 0.58074404752861 0.68750000000000 0.90250410214806 167.259 > 5 8 Er 0.58074404752861 0.93750000000000 0.90250410214806 167.259 > 5 9 Er 0.41925595247138 0.06250000000000 0.09749589785194 167.259 > 9 10 Er 0.41925595247138 0.31250000000000 0.09749589785194 167.259 > 9 11 Er 0.41925595247138 0.56250000000000 0.09749589785194 167.259 > 9 12 Er 0.41925595247138 0.81250000000000 0.09749589785194 167.259 > 9 13 Er 0.43805994789179 0.06250000000000 0.60727083977221 167.259 > 13 14 Er 0.43805994789179 0.31250000000000 0.60727083977221 167.259 > 13 15 Er 0.43805994789179 0.56250000000000 0.60727083977221 167.259 > 13 16 Er 0.43805994789179 0.81250000000000 0.60727083977221 167.259 > 13 17 Er 0.08074404752861 0.18750000000000 0.59749589785194 167.259 > 17 18 Er 0.08074404752861 0.43750000000000 0.59749589785194 167.259 > 17 19 Er 0.08074404752861 0.68750000000000 0.59749589785194 167.259 > 17 20 Er 0.08074404752861 0.93750000000000 0.59749589785194 167.259 > 17 21 Er 0.91925595247139 0.06250000000000 0.40250410214806 167.259 > 21 22 Er 0.91925595247139 0.31250000000000 0.40250410214806 167.259 > 21 23 Er 0.91925595247139 0.56250000000000 0.40250410214806 167.259 > 21 24 Er 0.91925595247139 0.81250000000000 0.40250410214806 167.259 > 21 25 Er 0.06194005210821 0.18750000000000 0.10727083977221 167.259 > 25 26 Er 0.06194005210821 0.43750000000000 0.10727083977221 167.259 > 25 27 Er 0.06194005210821 0.68750000000000 0.10727083977221 167.259 > 25 28 Er 0.06194005210821 0.93750000000000 0.10727083977221 167.259 > 25 29 Er 0.56194005210821 0.18750000000000 0.39272916022779 167.259 > 29 30 Er 0.56194005210821 0.43750000000000 0.39272916022779 167.259 > 29 31 Er 0.56194005210821 0.68750000000000 0.39272916022779 167.259 > 29 32 Er 0.56194005210821 0.93750000000000 0.39272916022779 167.259 > 29 33 Pb 0.72506148043274 0.18750000000000 0.16877815181629 207.200 > 33 34 Pb 0.72506148043274 0.43750000000000 0.16877815181629 207.200 > 33 35 Pb 0.72506148043274 0.68750000000000 0.16877815181629 207.200 > 33 36 Pb 0.72506148043274 0.93750000000000 0.16877815181629 207.200 > 33 37 Pb 0.27493851956726 0.06250000000000 0.83122184818371 207.200 > 37 38 Pb 0.27493851956726 0.31250000000000 0.83122184818371 207.200 > 37 39 Pb 0.27493851956726 0.56250000000000 0.83122184818371 207.200 > 37 40 Pb 0.27493851956726 0.81250000000000 0.83122184818371 207.200 > 37 41 Pb 0.22506148043274 0.18750000000000 0.33122184818371 207.200 > 41 42 Pb 0.22506148043274 0.43750000000000 0.33122184818371 207.200 > 41 43 Pb 0.22506148043274 0.68750000000000 0.33122184818371 207.200 > 41 44 Pb 0.22506148043274 0.93750000000000 0.33122184818371 207.200 > 41 45 Pb 0.77493851956726 0.06250000000000 0.66877815181629 207.200 > 45 46 Pb 0.77493851956726 0.31250000000000 0.66877815181629 207.200 > 45 47 Pb 0.77493851956726 0.56250000000000 0.66877815181629 207.200 > 45 48 Pb 0.77493851956726 0.81250000000000 0.66877815181629 207.200 > 45 49 Se 0.63249032443516 0.06250000000000 0.02827170135896 78.960 > 49 50 Se 0.63249032443516 0.31250000000000 0.02827170135896 78.960 > 49 51 Se 0.63249032443516 0.56250000000000 0.02827170135896 78.960 > 49 52 Se 0.63249032443516 0.81250000000000 0.02827170135896 78.960 > 49 53 Se 0.51852708883780 0.06250000000000 0.78624327750997 78.960 > 53 54 Se 0.51852708883780 0.31250000000000 0.78624327750997 78.960 > 53 55 Se 0.51852708883780 0.56250000000000 0.78624327750997 78.960 > 53 56 Se 0.51852708883780 0.81250000000000 0.78624327750997 78.960 > 53 57 Se 0.09055732607406 0.18750000000000 0.92072209095649 78.960 > 57 58 Se 0.09055732607406 0.43750000000000 0.92072209095649 78.960 > 57 59 Se 0.09055732607406 0.68750000000000 0.92072209095649 78.960 > 57 60 Se 0.09055732607406 0.93750000000000 0.92072209095649 78.960 > 57 61 Se 0.86750967556484 0.18750000000000 0.52827170135896 78.960 > 61 62 Se 0.86750967556484 0.43750000000000 0.52827170135896 78.960 > 61 63 Se 0.86750967556484 0.68750000000000 0.52827170135896 78.960 > 61 64 Se 0.86750967556484 0.93750000000000 0.52827170135896 78.960 > 61 65 Se 0.36750967556484 0.18750000000000 0.97172829864104 78.960 > 65 66 Se 0.36750967556484 0.43750000000000 0.97172829864104 78.960 > 65 67 Se 0.36750967556484 0.68750000000000 0.97172829864104 78.960 > 65 68 Se 0.36750967556484 0.93750000000000 0.97172829864104 78.960 > 65 69 Se 0.70791000479164 0.06250000000000 0.32892219526735 78.960 > 69 70 Se 0.70791000479164 0.31250000000000 0.32892219526735 78.960 > 69 71 Se 0.70791000479164 0.56250000000000 0.32892219526735 78.960 > 69 72 Se 0.70791000479164 0.81250000000000 0.32892219526735 78.960 > 69 73 Se 0.48147291116220 0.18750000000000 0.21375672249003 78.960 > 73 74 Se 0.48147291116220 0.43750000000000 0.21375672249003 78.960 > 73 75 Se 0.48147291116220 0.68750000000000 0.21375672249003 78.960 > 73 76 Se 0.48147291116220 0.93750000000000 0.21375672249003 78.960 > 73 77 Se 0.90944267392594 0.06250000000000 0.07927790904352 78.960 > 77 78 Se 0.90944267392594 0.31250000000000 0.07927790904352 78.960 > 77 79 Se 0.90944267392594 0.56250000000000 0.07927790904352 78.960 > 77 80 Se 0.90944267392594 0.81250000000000 0.07927790904352 78.960 > 77 81 Se 0.59055732607406 0.18750000000000 0.57927790904351 78.960 > 81 82 Se 0.59055732607406 0.43750000000000 0.57927790904351 78.960 > 81 83 Se 0.59055732607406 0.68750000000000 0.57927790904351 78.960 > 81 84 Se 0.59055732607406 0.93750000000000 0.57927790904351 78.960 > 81 85 Se 0.98147291116220 0.18750000000000 0.28624327750997 78.960 > 85 86 Se 0.98147291116220 0.43750000000000 0.28624327750997 78.960 > 85 87 Se 0.98147291116220 0.68750000000000 0.28624327750997 78.960 > 85 88 Se 0.98147291116220 0.93750000000000 0.28624327750997 78.960 > 85 89 Se 0.01852708883780 0.06250000000000 0.71375672249003 78.960 > 89 90 Se 0.01852708883780 0.31250000000000 0.71375672249003 78.960 > 89 91 Se 0.01852708883780 0.56250000000000 0.71375672249003 78.960 > 89 92 Se 0.01852708883780 0.81250000000000 0.71375672249003 78.960 > 89 93 Se 0.79208999520836 0.18750000000000 0.82892219526735 78.960 > 93 94 Se 0.79208999520836 0.43750000000000 0.82892219526735 78.960 > 93 95 Se 0.79208999520836 0.68750000000000 0.82892219526735 78.960 > 93 96 Se 0.79208999520836 0.93750000000000 0.82892219526735 78.960 > 93 97 Se 0.40944267392594 0.06250000000000 0.42072209095648 78.960 > 97 98 Se 0.40944267392594 0.31250000000000 0.42072209095648 78.960 > 97 99 Se 0.40944267392594 0.56250000000000 0.42072209095648 78.960 > 97 100 Se 0.40944267392594 0.81250000000000 0.42072209095648 78.960 > 97 101 Se 0.13249032443516 0.06250000000000 0.47172829864104 78.960 > 101 102 Se 0.13249032443516 0.31250000000000 0.47172829864104 78.960 > 101 103 Se 0.13249032443516 0.56250000000000 0.47172829864104 78.960 > 101 104 Se 0.13249032443516 0.81250000000000 0.47172829864104 78.960 > 101 105 Se 0.29208999520836 0.18750000000000 0.67107780473265 78.960 > 105 106 Se 0.29208999520836 0.43750000000000 0.67107780473265 78.960 > 105 107 Se 0.29208999520836 0.68750000000000 0.67107780473265 78.960 > 105 108 Se 0.29208999520836 0.93750000000000 0.67107780473265 78.960 > 105 109 Se 0.20791000479164 0.06250000000000 0.17107780473265 78.960 > 109 110 Se 0.20791000479164 0.31250000000000 0.17107780473265 78.960 > 109 111 Se 0.20791000479164 0.56250000000000 0.17107780473265 78.960 > 109 112 Se 0.20791000479164 0.81250000000000 0.17107780473265 78.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6416028 0.0000000 0.0000000 0.0000000 10.2842732 0.0000000 0.0000000 0.0000000 9.6789844 -------------------------- Born effective charges -------------------------- 1 Er 3.3453578 0.0000000 0.2809025 0.0000000 4.4520143 0.0000000 0.4955118 0.0000000 4.7597904 2 Er 3.5759767 0.0000000 -0.0143853 0.0000000 4.6177730 0.0000000 -0.4058206 0.0000000 3.8415928 3 Er 3.5759767 0.0000000 -0.0143853 0.0000000 4.6177730 0.0000000 -0.4058206 0.0000000 3.8415928 4 Er 3.3453578 0.0000000 -0.2809025 0.0000000 4.4520143 0.0000000 -0.4955118 0.0000000 4.7597904 5 Er 3.5759767 0.0000000 0.0143853 0.0000000 4.6177730 0.0000000 0.4058206 0.0000000 3.8415928 6 Er 3.5759767 0.0000000 0.0143853 0.0000000 4.6177730 0.0000000 0.4058206 0.0000000 3.8415928 7 Er 3.3453578 0.0000000 0.2809025 0.0000000 4.4520143 0.0000000 0.4955118 0.0000000 4.7597904 8 Er 3.3453578 0.0000000 -0.2809025 0.0000000 4.4520143 0.0000000 -0.4955118 0.0000000 4.7597904 9 Pb 4.5515100 0.0000000 0.0519549 0.0000000 4.1365762 0.0000000 -0.0076358 0.0000000 3.8566763 10 Pb 4.5515100 0.0000000 0.0519549 0.0000000 4.1365762 0.0000000 -0.0076358 0.0000000 3.8566763 11 Pb 4.5515100 0.0000000 -0.0519549 0.0000000 4.1365762 0.0000000 0.0076358 0.0000000 3.8566763 12 Pb 4.5515100 0.0000000 -0.0519549 0.0000000 4.1365762 0.0000000 0.0076358 0.0000000 3.8566763 13 Se -2.3703987 0.0000000 -0.4894480 0.0000000 -3.6884485 0.0000000 -0.4078674 0.0000000 -3.3847725 14 Se -3.0350889 0.0000000 -0.4394381 0.0000000 -2.7162529 0.0000000 -0.2910382 0.0000000 -3.4391250 15 Se -3.0274153 0.0000000 0.5293800 0.0000000 -3.2849350 0.0000000 0.0535573 0.0000000 -2.8841003 16 Se -2.3703987 0.0000000 0.4894480 0.0000000 -3.6884485 0.0000000 0.4078674 0.0000000 -3.3847725 17 Se -2.3703987 0.0000000 -0.4894480 0.0000000 -3.6884485 0.0000000 -0.4078674 0.0000000 -3.3847725 18 Se -3.0399415 0.0000000 0.0451295 0.0000000 -3.5167271 0.0000000 0.0812301 0.0000000 -2.7500617 19 Se -3.0350889 0.0000000 -0.4394381 0.0000000 -2.7162529 0.0000000 -0.2910382 0.0000000 -3.4391250 20 Se -3.0274153 0.0000000 0.5293800 0.0000000 -3.2849350 0.0000000 0.0535573 0.0000000 -2.8841003 21 Se -3.0274153 0.0000000 -0.5293800 0.0000000 -3.2849350 0.0000000 -0.0535573 0.0000000 -2.8841003 22 Se -3.0350889 0.0000000 0.4394381 0.0000000 -2.7162529 0.0000000 0.2910382 0.0000000 -3.4391250 23 Se -3.0350889 0.0000000 0.4394381 0.0000000 -2.7162529 0.0000000 0.2910382 0.0000000 -3.4391250 24 Se -3.0399415 0.0000000 -0.0451295 0.0000000 -3.5167271 0.0000000 -0.0812301 0.0000000 -2.7500617 25 Se -3.0274153 0.0000000 -0.5293800 0.0000000 -3.2849350 0.0000000 -0.0535573 0.0000000 -2.8841003 26 Se -2.3703987 0.0000000 0.4894480 0.0000000 -3.6884485 0.0000000 0.4078674 0.0000000 -3.3847725 27 Se -3.0399415 0.0000000 0.0451295 0.0000000 -3.5167271 0.0000000 0.0812301 0.0000000 -2.7500617 28 Se -3.0399415 0.0000000 -0.0451295 0.0000000 -3.5167271 0.0000000 -0.0812301 0.0000000 -2.7500617 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 18:45:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:45:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.308235369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.047167790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.741720009999998 Atomic positions (fractional): 1 Er 0.93805994789179 0.25000000000000 0.89272916022779 167.259 2 Er 0.58074404752861 0.75000000000000 0.90250410214806 167.259 3 Er 0.41925595247138 0.25000000000000 0.09749589785194 167.259 4 Er 0.43805994789179 0.25000000000000 0.60727083977221 167.259 5 Er 0.08074404752861 0.75000000000000 0.59749589785194 167.259 6 Er 0.91925595247139 0.25000000000000 0.40250410214806 167.259 7 Er 0.06194005210821 0.75000000000000 0.10727083977221 167.259 8 Er 0.56194005210821 0.75000000000000 0.39272916022779 167.259 9 Pb 0.72506148043274 0.75000000000000 0.16877815181629 207.200 10 Pb 0.27493851956726 0.25000000000000 0.83122184818371 207.200 11 Pb 0.22506148043274 0.75000000000000 0.33122184818371 207.200 12 Pb 0.77493851956726 0.25000000000000 0.66877815181629 207.200 13 Se 0.63249032443516 0.25000000000000 0.02827170135896 78.960 14 Se 0.51852708883780 0.25000000000000 0.78624327750997 78.960 15 Se 0.09055732607406 0.75000000000000 0.92072209095649 78.960 16 Se 0.86750967556484 0.75000000000000 0.52827170135896 78.960 17 Se 0.36750967556484 0.75000000000000 0.97172829864104 78.960 18 Se 0.70791000479164 0.25000000000000 0.32892219526735 78.960 19 Se 0.48147291116220 0.75000000000000 0.21375672249003 78.960 20 Se 0.90944267392594 0.25000000000000 0.07927790904352 78.960 21 Se 0.59055732607406 0.75000000000000 0.57927790904351 78.960 22 Se 0.98147291116220 0.75000000000000 0.28624327750997 78.960 23 Se 0.01852708883780 0.25000000000000 0.71375672249003 78.960 24 Se 0.79208999520836 0.75000000000000 0.82892219526735 78.960 25 Se 0.40944267392594 0.25000000000000 0.42072209095648 78.960 26 Se 0.13249032443516 0.25000000000000 0.47172829864104 78.960 27 Se 0.29208999520836 0.75000000000000 0.67107780473265 78.960 28 Se 0.20791000479164 0.25000000000000 0.17107780473265 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.308235369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.188671159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.741720009999998 Atomic positions (fractional): 1 Er 0.93805994789179 0.06250000000000 0.89272916022779 167.259 > 1 2 Er 0.93805994789179 0.31250000000000 0.89272916022779 167.259 > 1 3 Er 0.93805994789179 0.56250000000000 0.89272916022779 167.259 > 1 4 Er 0.93805994789179 0.81250000000000 0.89272916022779 167.259 > 1 5 Er 0.58074404752861 0.18750000000000 0.90250410214806 167.259 > 5 6 Er 0.58074404752861 0.43750000000000 0.90250410214806 167.259 > 5 7 Er 0.58074404752861 0.68750000000000 0.90250410214806 167.259 > 5 8 Er 0.58074404752861 0.93750000000000 0.90250410214806 167.259 > 5 9 Er 0.41925595247138 0.06250000000000 0.09749589785194 167.259 > 9 10 Er 0.41925595247138 0.31250000000000 0.09749589785194 167.259 > 9 11 Er 0.41925595247138 0.56250000000000 0.09749589785194 167.259 > 9 12 Er 0.41925595247138 0.81250000000000 0.09749589785194 167.259 > 9 13 Er 0.43805994789179 0.06250000000000 0.60727083977221 167.259 > 13 14 Er 0.43805994789179 0.31250000000000 0.60727083977221 167.259 > 13 15 Er 0.43805994789179 0.56250000000000 0.60727083977221 167.259 > 13 16 Er 0.43805994789179 0.81250000000000 0.60727083977221 167.259 > 13 17 Er 0.08074404752861 0.18750000000000 0.59749589785194 167.259 > 17 18 Er 0.08074404752861 0.43750000000000 0.59749589785194 167.259 > 17 19 Er 0.08074404752861 0.68750000000000 0.59749589785194 167.259 > 17 20 Er 0.08074404752861 0.93750000000000 0.59749589785194 167.259 > 17 21 Er 0.91925595247139 0.06250000000000 0.40250410214806 167.259 > 21 22 Er 0.91925595247139 0.31250000000000 0.40250410214806 167.259 > 21 23 Er 0.91925595247139 0.56250000000000 0.40250410214806 167.259 > 21 24 Er 0.91925595247139 0.81250000000000 0.40250410214806 167.259 > 21 25 Er 0.06194005210821 0.18750000000000 0.10727083977221 167.259 > 25 26 Er 0.06194005210821 0.43750000000000 0.10727083977221 167.259 > 25 27 Er 0.06194005210821 0.68750000000000 0.10727083977221 167.259 > 25 28 Er 0.06194005210821 0.93750000000000 0.10727083977221 167.259 > 25 29 Er 0.56194005210821 0.18750000000000 0.39272916022779 167.259 > 29 30 Er 0.56194005210821 0.43750000000000 0.39272916022779 167.259 > 29 31 Er 0.56194005210821 0.68750000000000 0.39272916022779 167.259 > 29 32 Er 0.56194005210821 0.93750000000000 0.39272916022779 167.259 > 29 33 Pb 0.72506148043274 0.18750000000000 0.16877815181629 207.200 > 33 34 Pb 0.72506148043274 0.43750000000000 0.16877815181629 207.200 > 33 35 Pb 0.72506148043274 0.68750000000000 0.16877815181629 207.200 > 33 36 Pb 0.72506148043274 0.93750000000000 0.16877815181629 207.200 > 33 37 Pb 0.27493851956726 0.06250000000000 0.83122184818371 207.200 > 37 38 Pb 0.27493851956726 0.31250000000000 0.83122184818371 207.200 > 37 39 Pb 0.27493851956726 0.56250000000000 0.83122184818371 207.200 > 37 40 Pb 0.27493851956726 0.81250000000000 0.83122184818371 207.200 > 37 41 Pb 0.22506148043274 0.18750000000000 0.33122184818371 207.200 > 41 42 Pb 0.22506148043274 0.43750000000000 0.33122184818371 207.200 > 41 43 Pb 0.22506148043274 0.68750000000000 0.33122184818371 207.200 > 41 44 Pb 0.22506148043274 0.93750000000000 0.33122184818371 207.200 > 41 45 Pb 0.77493851956726 0.06250000000000 0.66877815181629 207.200 > 45 46 Pb 0.77493851956726 0.31250000000000 0.66877815181629 207.200 > 45 47 Pb 0.77493851956726 0.56250000000000 0.66877815181629 207.200 > 45 48 Pb 0.77493851956726 0.81250000000000 0.66877815181629 207.200 > 45 49 Se 0.63249032443516 0.06250000000000 0.02827170135896 78.960 > 49 50 Se 0.63249032443516 0.31250000000000 0.02827170135896 78.960 > 49 51 Se 0.63249032443516 0.56250000000000 0.02827170135896 78.960 > 49 52 Se 0.63249032443516 0.81250000000000 0.02827170135896 78.960 > 49 53 Se 0.51852708883780 0.06250000000000 0.78624327750997 78.960 > 53 54 Se 0.51852708883780 0.31250000000000 0.78624327750997 78.960 > 53 55 Se 0.51852708883780 0.56250000000000 0.78624327750997 78.960 > 53 56 Se 0.51852708883780 0.81250000000000 0.78624327750997 78.960 > 53 57 Se 0.09055732607406 0.18750000000000 0.92072209095649 78.960 > 57 58 Se 0.09055732607406 0.43750000000000 0.92072209095649 78.960 > 57 59 Se 0.09055732607406 0.68750000000000 0.92072209095649 78.960 > 57 60 Se 0.09055732607406 0.93750000000000 0.92072209095649 78.960 > 57 61 Se 0.86750967556484 0.18750000000000 0.52827170135896 78.960 > 61 62 Se 0.86750967556484 0.43750000000000 0.52827170135896 78.960 > 61 63 Se 0.86750967556484 0.68750000000000 0.52827170135896 78.960 > 61 64 Se 0.86750967556484 0.93750000000000 0.52827170135896 78.960 > 61 65 Se 0.36750967556484 0.18750000000000 0.97172829864104 78.960 > 65 66 Se 0.36750967556484 0.43750000000000 0.97172829864104 78.960 > 65 67 Se 0.36750967556484 0.68750000000000 0.97172829864104 78.960 > 65 68 Se 0.36750967556484 0.93750000000000 0.97172829864104 78.960 > 65 69 Se 0.70791000479164 0.06250000000000 0.32892219526735 78.960 > 69 70 Se 0.70791000479164 0.31250000000000 0.32892219526735 78.960 > 69 71 Se 0.70791000479164 0.56250000000000 0.32892219526735 78.960 > 69 72 Se 0.70791000479164 0.81250000000000 0.32892219526735 78.960 > 69 73 Se 0.48147291116220 0.18750000000000 0.21375672249003 78.960 > 73 74 Se 0.48147291116220 0.43750000000000 0.21375672249003 78.960 > 73 75 Se 0.48147291116220 0.68750000000000 0.21375672249003 78.960 > 73 76 Se 0.48147291116220 0.93750000000000 0.21375672249003 78.960 > 73 77 Se 0.90944267392594 0.06250000000000 0.07927790904352 78.960 > 77 78 Se 0.90944267392594 0.31250000000000 0.07927790904352 78.960 > 77 79 Se 0.90944267392594 0.56250000000000 0.07927790904352 78.960 > 77 80 Se 0.90944267392594 0.81250000000000 0.07927790904352 78.960 > 77 81 Se 0.59055732607406 0.18750000000000 0.57927790904351 78.960 > 81 82 Se 0.59055732607406 0.43750000000000 0.57927790904351 78.960 > 81 83 Se 0.59055732607406 0.68750000000000 0.57927790904351 78.960 > 81 84 Se 0.59055732607406 0.93750000000000 0.57927790904351 78.960 > 81 85 Se 0.98147291116220 0.18750000000000 0.28624327750997 78.960 > 85 86 Se 0.98147291116220 0.43750000000000 0.28624327750997 78.960 > 85 87 Se 0.98147291116220 0.68750000000000 0.28624327750997 78.960 > 85 88 Se 0.98147291116220 0.93750000000000 0.28624327750997 78.960 > 85 89 Se 0.01852708883780 0.06250000000000 0.71375672249003 78.960 > 89 90 Se 0.01852708883780 0.31250000000000 0.71375672249003 78.960 > 89 91 Se 0.01852708883780 0.56250000000000 0.71375672249003 78.960 > 89 92 Se 0.01852708883780 0.81250000000000 0.71375672249003 78.960 > 89 93 Se 0.79208999520836 0.18750000000000 0.82892219526735 78.960 > 93 94 Se 0.79208999520836 0.43750000000000 0.82892219526735 78.960 > 93 95 Se 0.79208999520836 0.68750000000000 0.82892219526735 78.960 > 93 96 Se 0.79208999520836 0.93750000000000 0.82892219526735 78.960 > 93 97 Se 0.40944267392594 0.06250000000000 0.42072209095648 78.960 > 97 98 Se 0.40944267392594 0.31250000000000 0.42072209095648 78.960 > 97 99 Se 0.40944267392594 0.56250000000000 0.42072209095648 78.960 > 97 100 Se 0.40944267392594 0.81250000000000 0.42072209095648 78.960 > 97 101 Se 0.13249032443516 0.06250000000000 0.47172829864104 78.960 > 101 102 Se 0.13249032443516 0.31250000000000 0.47172829864104 78.960 > 101 103 Se 0.13249032443516 0.56250000000000 0.47172829864104 78.960 > 101 104 Se 0.13249032443516 0.81250000000000 0.47172829864104 78.960 > 101 105 Se 0.29208999520836 0.18750000000000 0.67107780473265 78.960 > 105 106 Se 0.29208999520836 0.43750000000000 0.67107780473265 78.960 > 105 107 Se 0.29208999520836 0.68750000000000 0.67107780473265 78.960 > 105 108 Se 0.29208999520836 0.93750000000000 0.67107780473265 78.960 > 105 109 Se 0.20791000479164 0.06250000000000 0.17107780473265 78.960 > 109 110 Se 0.20791000479164 0.31250000000000 0.17107780473265 78.960 > 109 111 Se 0.20791000479164 0.56250000000000 0.17107780473265 78.960 > 109 112 Se 0.20791000479164 0.81250000000000 0.17107780473265 78.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.6416028 0.0000000 0.0000000 0.0000000 10.2842732 0.0000000 0.0000000 0.0000000 9.6789844 -------------------------- Born effective charges -------------------------- 1 Er 3.3453578 0.0000000 0.2809025 0.0000000 4.4520143 0.0000000 0.4955118 0.0000000 4.7597904 2 Er 3.5759767 0.0000000 -0.0143853 0.0000000 4.6177730 0.0000000 -0.4058206 0.0000000 3.8415928 3 Er 3.5759767 0.0000000 -0.0143853 0.0000000 4.6177730 0.0000000 -0.4058206 0.0000000 3.8415928 4 Er 3.3453578 0.0000000 -0.2809025 0.0000000 4.4520143 0.0000000 -0.4955118 0.0000000 4.7597904 5 Er 3.5759767 0.0000000 0.0143853 0.0000000 4.6177730 0.0000000 0.4058206 0.0000000 3.8415928 6 Er 3.5759767 0.0000000 0.0143853 0.0000000 4.6177730 0.0000000 0.4058206 0.0000000 3.8415928 7 Er 3.3453578 0.0000000 0.2809025 0.0000000 4.4520143 0.0000000 0.4955118 0.0000000 4.7597904 8 Er 3.3453578 0.0000000 -0.2809025 0.0000000 4.4520143 0.0000000 -0.4955118 0.0000000 4.7597904 9 Pb 4.5515100 0.0000000 0.0519549 0.0000000 4.1365762 0.0000000 -0.0076358 0.0000000 3.8566763 10 Pb 4.5515100 0.0000000 0.0519549 0.0000000 4.1365762 0.0000000 -0.0076358 0.0000000 3.8566763 11 Pb 4.5515100 0.0000000 -0.0519549 0.0000000 4.1365762 0.0000000 0.0076358 0.0000000 3.8566763 12 Pb 4.5515100 0.0000000 -0.0519549 0.0000000 4.1365762 0.0000000 0.0076358 0.0000000 3.8566763 13 Se -2.3703987 0.0000000 -0.4894480 0.0000000 -3.6884485 0.0000000 -0.4078674 0.0000000 -3.3847725 14 Se -3.0350889 0.0000000 -0.4394381 0.0000000 -2.7162529 0.0000000 -0.2910382 0.0000000 -3.4391250 15 Se -3.0274153 0.0000000 0.5293800 0.0000000 -3.2849350 0.0000000 0.0535573 0.0000000 -2.8841003 16 Se -2.3703987 0.0000000 0.4894480 0.0000000 -3.6884485 0.0000000 0.4078674 0.0000000 -3.3847725 17 Se -2.3703987 0.0000000 -0.4894480 0.0000000 -3.6884485 0.0000000 -0.4078674 0.0000000 -3.3847725 18 Se -3.0399415 0.0000000 0.0451295 0.0000000 -3.5167271 0.0000000 0.0812301 0.0000000 -2.7500617 19 Se -3.0350889 0.0000000 -0.4394381 0.0000000 -2.7162529 0.0000000 -0.2910382 0.0000000 -3.4391250 20 Se -3.0274153 0.0000000 0.5293800 0.0000000 -3.2849350 0.0000000 0.0535573 0.0000000 -2.8841003 21 Se -3.0274153 0.0000000 -0.5293800 0.0000000 -3.2849350 0.0000000 -0.0535573 0.0000000 -2.8841003 22 Se -3.0350889 0.0000000 0.4394381 0.0000000 -2.7162529 0.0000000 0.2910382 0.0000000 -3.4391250 23 Se -3.0350889 0.0000000 0.4394381 0.0000000 -2.7162529 0.0000000 0.2910382 0.0000000 -3.4391250 24 Se -3.0399415 0.0000000 -0.0451295 0.0000000 -3.5167271 0.0000000 -0.0812301 0.0000000 -2.7500617 25 Se -3.0274153 0.0000000 -0.5293800 0.0000000 -3.2849350 0.0000000 -0.0535573 0.0000000 -2.8841003 26 Se -2.3703987 0.0000000 0.4894480 0.0000000 -3.6884485 0.0000000 0.4078674 0.0000000 -3.3847725 27 Se -3.0399415 0.0000000 0.0451295 0.0000000 -3.5167271 0.0000000 0.0812301 0.0000000 -2.7500617 28 Se -3.0399415 0.0000000 -0.0451295 0.0000000 -3.5167271 0.0000000 -0.0812301 0.0000000 -2.7500617 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 3 ] 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: 0.46, Number of G-points: 293, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.708 ( 0.000 0.000 0.000) 0.000 0.724 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.929 ( 0.000 0.000 0.000) 0.000 0.989 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.097 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.242 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.212 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.424 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.141 ( 0.000 0.000 0.000) 0.000 6.205 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 13.240 0.000 0.000) 13.240 0.286 ( 13.264 0.000 0.000) 13.264 0.504 ( 22.652 0.000 0.000) 22.652 0.664 ( -4.457 0.000 0.000) 4.457 0.716 ( -6.601 0.000 0.000) 6.601 0.812 ( 1.469 0.000 0.000) 1.469 0.881 ( -1.029 0.000 0.000) 1.029 0.898 ( -1.704 0.000 0.000) 1.704 0.925 ( 13.045 0.000 0.000) 13.045 1.001 ( 0.678 0.000 0.000) 0.678 1.039 ( 5.656 0.000 0.000) 5.656 1.069 ( -2.284 0.000 0.000) 2.284 1.135 ( 3.860 0.000 0.000) 3.860 1.259 ( -0.706 0.000 0.000) 0.706 1.270 ( -2.340 0.000 0.000) 2.340 1.282 ( -0.058 0.000 0.000) 0.058 1.300 ( -0.688 0.000 0.000) 0.688 1.474 ( 2.466 0.000 0.000) 2.466 1.478 ( 7.579 0.000 0.000) 7.579 1.543 ( 1.521 0.000 0.000) 1.521 1.597 ( -0.493 0.000 0.000) 0.493 1.725 ( 0.164 0.000 0.000) 0.164 1.726 ( -3.075 0.000 0.000) 3.075 1.734 ( -0.137 0.000 0.000) 0.137 1.808 ( -9.971 0.000 0.000) 9.971 1.917 ( -15.346 0.000 0.000) 15.346 2.082 ( 3.519 0.000 0.000) 3.519 2.321 ( 3.990 0.000 0.000) 3.990 2.357 ( -2.323 0.000 0.000) 2.323 2.427 ( 4.514 0.000 0.000) 4.514 2.578 ( 0.321 0.000 0.000) 0.321 2.630 ( -4.855 0.000 0.000) 4.855 2.692 ( -6.414 0.000 0.000) 6.414 2.734 ( -2.226 0.000 0.000) 2.226 2.758 ( -1.904 0.000 0.000) 1.904 2.834 ( -2.800 0.000 0.000) 2.800 2.933 ( 2.174 0.000 0.000) 2.174 3.036 ( -0.581 0.000 0.000) 0.581 3.051 ( 1.383 0.000 0.000) 1.383 3.182 ( -3.641 0.000 0.000) 3.641 3.525 ( 3.293 0.000 0.000) 3.293 3.552 ( 0.911 0.000 0.000) 0.911 3.578 ( 2.546 0.000 0.000) 2.546 3.605 ( -1.173 0.000 0.000) 1.173 3.618 ( 0.124 0.000 0.000) 0.124 3.625 ( -0.175 0.000 0.000) 0.175 3.855 ( 0.853 0.000 0.000) 0.853 3.898 ( 1.199 0.000 0.000) 1.199 3.915 ( 0.338 0.000 0.000) 0.338 3.937 ( -0.484 0.000 0.000) 0.484 3.959 ( -1.160 0.000 0.000) 1.160 4.002 ( -2.064 0.000 0.000) 2.064 4.079 ( 0.796 0.000 0.000) 0.796 4.116 ( -0.638 0.000 0.000) 0.638 4.151 ( 0.739 0.000 0.000) 0.739 4.184 ( -0.548 0.000 0.000) 0.548 4.202 ( -1.017 0.000 0.000) 1.017 4.241 ( -1.927 0.000 0.000) 1.927 4.290 ( 2.536 0.000 0.000) 2.536 4.324 ( 1.163 0.000 0.000) 1.163 4.325 ( 0.302 0.000 0.000) 0.302 4.340 ( -0.266 0.000 0.000) 0.266 4.361 ( 0.392 0.000 0.000) 0.392 4.381 ( -0.360 0.000 0.000) 0.360 4.453 ( 8.685 0.000 0.000) 8.685 4.455 ( 1.144 0.000 0.000) 1.144 4.582 ( -0.862 0.000 0.000) 0.862 4.601 ( 6.041 0.000 0.000) 6.041 4.734 ( 2.123 0.000 0.000) 2.123 4.768 ( 2.298 0.000 0.000) 2.298 4.838 ( -1.365 0.000 0.000) 1.365 4.877 ( -1.663 0.000 0.000) 1.663 5.120 ( -4.148 0.000 0.000) 4.148 5.140 ( -3.540 0.000 0.000) 3.540 5.212 ( -1.949 0.000 0.000) 1.949 5.217 ( -6.035 0.000 0.000) 6.035 5.437 ( 5.728 0.000 0.000) 5.728 5.507 ( 5.431 0.000 0.000) 5.431 5.644 ( -3.874 0.000 0.000) 3.874 5.691 ( -2.744 0.000 0.000) 2.744 6.088 ( -0.163 0.000 0.000) 0.163 6.096 ( -0.393 0.000 0.000) 0.393 6.152 ( 0.980 0.000 0.000) 0.980 6.197 ( -0.795 0.000 0.000) 0.795 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -9.530 0.000 0.000) 9.530 0.522 ( 9.530 0.000 0.000) 9.530 0.529 ( -11.143 0.000 0.000) 11.143 0.529 ( 11.143 0.000 0.000) 11.143 0.826 ( -7.662 0.000 0.000) 7.662 0.826 ( 7.662 0.000 0.000) 7.662 0.849 ( -1.916 0.000 0.000) 1.916 0.849 ( 1.916 0.000 0.000) 1.916 1.025 ( -1.730 0.000 0.000) 1.730 1.025 ( 1.730 0.000 0.000) 1.730 1.120 ( -6.313 0.000 0.000) 6.313 1.120 ( 6.313 0.000 0.000) 6.313 1.204 ( -4.256 0.000 0.000) 4.256 1.204 ( 4.256 0.000 0.000) 4.256 1.286 ( -0.490 0.000 0.000) 0.490 1.286 ( 0.490 0.000 0.000) 0.490 1.398 ( -16.017 0.000 0.000) 16.017 1.398 ( 16.017 0.000 0.000) 16.017 1.574 ( -1.067 0.000 0.000) 1.067 1.574 ( 1.067 0.000 0.000) 1.067 1.576 ( -1.502 0.000 0.000) 1.502 1.576 ( 1.502 0.000 0.000) 1.502 1.726 ( -5.724 0.000 0.000) 5.724 1.726 ( 5.724 0.000 0.000) 5.724 1.730 ( -0.275 0.000 0.000) 0.275 1.730 ( 0.275 0.000 0.000) 0.275 2.208 ( -8.000 0.000 0.000) 8.000 2.208 ( 8.000 0.000 0.000) 8.000 2.456 ( -3.826 0.000 0.000) 3.826 2.456 ( 3.826 0.000 0.000) 3.826 2.566 ( -1.563 0.000 0.000) 1.563 2.566 ( 1.563 0.000 0.000) 1.563 2.640 ( -3.750 0.000 0.000) 3.750 2.640 ( 3.750 0.000 0.000) 3.750 2.777 ( -2.263 0.000 0.000) 2.263 2.777 ( 2.263 0.000 0.000) 2.263 2.997 ( -3.132 0.000 0.000) 3.132 2.997 ( 3.132 0.000 0.000) 3.132 3.104 ( -3.594 0.000 0.000) 3.594 3.104 ( 3.594 0.000 0.000) 3.594 3.576 ( -1.439 0.000 0.000) 1.439 3.576 ( 1.439 0.000 0.000) 1.439 3.585 ( -1.936 0.000 0.000) 1.936 3.585 ( 1.936 0.000 0.000) 1.936 3.621 ( -0.213 0.000 0.000) 0.213 3.621 ( 0.213 0.000 0.000) 0.213 3.921 ( -4.962 0.000 0.000) 4.962 3.921 ( 4.962 0.000 0.000) 4.962 3.923 ( -0.054 0.000 0.000) 0.054 3.923 ( 0.054 0.000 0.000) 0.054 3.931 ( -1.100 0.000 0.000) 1.100 3.931 ( 1.100 0.000 0.000) 1.100 4.098 ( -0.987 0.000 0.000) 0.987 4.098 ( 0.987 0.000 0.000) 0.987 4.169 ( -0.879 0.000 0.000) 0.879 4.169 ( 0.879 0.000 0.000) 0.879 4.205 ( -1.157 0.000 0.000) 1.157 4.205 ( 1.157 0.000 0.000) 1.157 4.333 ( -0.749 0.000 0.000) 0.749 4.333 ( 0.688 0.000 0.000) 0.688 4.333 ( -0.688 0.000 0.000) 0.688 4.333 ( 0.749 0.000 0.000) 0.749 4.371 ( -0.529 0.000 0.000) 0.529 4.371 ( 0.529 0.000 0.000) 0.529 4.496 ( -2.525 0.000 0.000) 2.525 4.496 ( 2.525 0.000 0.000) 2.525 4.661 ( -4.013 0.000 0.000) 4.013 4.661 ( 4.013 0.000 0.000) 4.013 4.770 ( -3.252 0.000 0.000) 3.252 4.770 ( 3.252 0.000 0.000) 3.252 4.830 ( -2.607 0.000 0.000) 2.607 4.830 ( 2.607 0.000 0.000) 2.607 5.087 ( -1.883 0.000 0.000) 1.883 5.087 ( 1.883 0.000 0.000) 1.883 5.163 ( -1.637 0.000 0.000) 1.637 5.163 ( 1.637 0.000 0.000) 1.637 5.547 ( -5.242 0.000 0.000) 5.242 5.547 ( 5.242 0.000 0.000) 5.242 5.613 ( -4.752 0.000 0.000) 4.752 5.613 ( 4.752 0.000 0.000) 4.752 6.089 ( -0.242 0.000 0.000) 0.242 6.089 ( 0.242 0.000 0.000) 0.242 6.176 ( -1.221 0.000 0.000) 1.221 6.176 ( 1.221 0.000 0.000) 1.221 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 0.000 14.172 0.000) 14.172 0.442 ( 0.000 20.633 0.000) 20.633 0.727 ( 0.000 24.735 0.000) 24.735 0.766 ( 0.000 4.918 0.000) 4.918 0.814 ( 0.000 11.021 0.000) 11.021 0.881 ( 0.000 11.790 0.000) 11.790 0.932 ( 0.000 0.856 0.000) 0.856 0.966 ( 0.000 0.639 0.000) 0.639 0.973 ( 0.000 12.924 0.000) 12.924 0.973 ( 0.000 6.644 0.000) 6.644 1.066 ( 0.000 2.805 0.000) 2.805 1.089 ( 0.000 1.004 0.000) 1.004 1.211 ( 0.000 9.280 0.000) 9.280 1.291 ( 0.000 -0.165 0.000) 0.165 1.293 ( 0.000 0.758 0.000) 0.758 1.323 ( 0.000 4.402 0.000) 4.402 1.326 ( 0.000 0.890 0.000) 0.890 1.345 ( 0.000 0.055 0.000) 0.055 1.479 ( 0.000 3.867 0.000) 3.867 1.486 ( 0.000 10.908 0.000) 10.908 1.610 ( 0.000 -1.369 0.000) 1.369 1.632 ( 0.000 8.225 0.000) 8.225 1.771 ( 0.000 7.897 0.000) 7.897 1.847 ( 0.000 10.576 0.000) 10.576 2.038 ( 0.000 10.924 0.000) 10.924 2.074 ( 0.000 2.224 0.000) 2.224 2.119 ( 0.000 -3.206 0.000) 3.206 2.246 ( 0.000 -0.626 0.000) 0.626 2.292 ( 0.000 -2.276 0.000) 2.276 2.381 ( 0.000 0.897 0.000) 0.897 2.560 ( 0.000 -1.916 0.000) 1.916 2.640 ( 0.000 1.339 0.000) 1.339 2.645 ( 0.000 -4.155 0.000) 4.155 2.714 ( 0.000 -1.172 0.000) 1.172 2.752 ( 0.000 -1.840 0.000) 1.840 2.787 ( 0.000 -0.365 0.000) 0.365 2.843 ( 0.000 -3.572 0.000) 3.572 2.859 ( 0.000 -5.116 0.000) 5.116 3.025 ( 0.000 -1.695 0.000) 1.695 3.211 ( 0.000 -1.571 0.000) 1.571 3.461 ( 0.000 -5.249 0.000) 5.249 3.465 ( 0.000 -1.240 0.000) 1.240 3.644 ( 0.000 -0.284 0.000) 0.284 3.697 ( 0.000 5.235 0.000) 5.235 3.709 ( 0.000 7.160 0.000) 7.160 3.769 ( 0.000 -5.607 0.000) 5.607 3.774 ( 0.000 -3.722 0.000) 3.722 3.817 ( 0.000 2.032 0.000) 2.032 4.022 ( 0.000 4.984 0.000) 4.984 4.026 ( 0.000 9.383 0.000) 9.383 4.066 ( 0.000 -1.011 0.000) 1.011 4.088 ( 0.000 1.111 0.000) 1.111 4.128 ( 0.000 5.184 0.000) 5.184 4.176 ( 0.000 -2.623 0.000) 2.623 4.198 ( 0.000 5.796 0.000) 5.796 4.215 ( 0.000 5.407 0.000) 5.407 4.233 ( 0.000 2.718 0.000) 2.718 4.275 ( 0.000 1.096 0.000) 1.096 4.314 ( 0.000 0.404 0.000) 0.404 4.343 ( 0.000 0.043 0.000) 0.043 4.369 ( 0.000 3.578 0.000) 3.578 4.412 ( 0.000 0.880 0.000) 0.880 4.434 ( 0.000 10.090 0.000) 10.090 4.458 ( 0.000 2.814 0.000) 2.814 4.463 ( 0.000 7.470 0.000) 7.470 4.470 ( 0.000 5.067 0.000) 5.067 4.567 ( 0.000 -2.732 0.000) 2.732 4.705 ( 0.000 0.215 0.000) 0.215 4.742 ( 0.000 -0.049 0.000) 0.049 4.834 ( 0.000 -1.077 0.000) 1.077 4.851 ( 0.000 0.512 0.000) 0.512 4.879 ( 0.000 -1.285 0.000) 1.285 5.160 ( 0.000 -2.293 0.000) 2.293 5.185 ( 0.000 -2.446 0.000) 2.446 5.201 ( 0.000 -2.331 0.000) 2.331 5.282 ( 0.000 -2.707 0.000) 2.707 5.334 ( 0.000 -3.459 0.000) 3.459 5.363 ( 0.000 -3.128 0.000) 3.128 5.646 ( 0.000 -6.414 0.000) 6.414 5.823 ( 0.000 -1.839 0.000) 1.839 5.925 ( 0.000 -2.873 0.000) 2.873 6.049 ( 0.000 -4.697 0.000) 4.697 6.107 ( 0.000 -3.088 0.000) 3.088 6.156 ( 0.000 -4.615 0.000) 4.615 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 12.218 6.534 0.000) 13.855 0.508 ( 5.808 16.893 0.000) 17.864 0.748 ( -1.421 12.142 0.000) 12.225 0.800 ( 4.040 12.298 0.000) 12.945 0.810 ( -4.553 6.703 0.000) 8.103 0.933 ( 4.652 9.450 0.000) 10.532 0.957 ( -0.330 7.695 0.000) 7.703 0.962 ( -0.364 7.415 0.000) 7.424 0.969 ( 4.715 4.895 0.000) 6.797 1.058 ( 4.503 5.633 0.000) 7.212 1.109 ( 1.466 1.485 0.000) 2.087 1.125 ( 4.877 7.615 0.000) 9.042 1.182 ( -1.297 6.138 0.000) 6.274 1.245 ( 0.726 0.525 0.000) 0.896 1.269 ( -1.583 1.400 0.000) 2.114 1.365 ( 2.300 2.944 0.000) 3.735 1.387 ( 1.185 0.583 0.000) 1.321 1.441 ( 3.818 -0.171 0.000) 3.822 1.450 ( -2.709 0.063 0.000) 2.709 1.507 ( 4.246 4.720 0.000) 6.349 1.604 ( -1.017 -0.852 0.000) 1.327 1.712 ( 4.733 5.298 0.000) 7.104 1.761 ( -1.739 6.947 0.000) 7.161 1.846 ( 0.210 9.919 0.000) 9.921 1.910 ( -14.153 2.924 0.000) 14.452 1.975 ( -5.088 8.591 0.000) 9.985 2.112 ( 3.235 4.013 0.000) 5.154 2.302 ( 3.329 -0.193 0.000) 3.334 2.353 ( -1.363 -0.332 0.000) 1.403 2.376 ( 4.693 -4.203 0.000) 6.300 2.570 ( 0.924 -0.400 0.000) 1.006 2.589 ( -4.491 -3.286 0.000) 5.565 2.651 ( -4.246 -2.887 0.000) 5.135 2.722 ( 0.258 -1.955 0.000) 1.972 2.740 ( -3.756 0.495 0.000) 3.788 2.747 ( 2.815 -4.374 0.000) 5.202 2.827 ( -0.975 -3.429 0.000) 3.565 2.865 ( 0.219 -4.837 0.000) 4.842 3.034 ( 1.693 -1.056 0.000) 1.996 3.172 ( -3.412 -1.010 0.000) 3.558 3.491 ( 2.030 -2.248 0.000) 3.029 3.499 ( 2.592 -5.389 0.000) 5.979 3.650 ( 0.423 -0.974 0.000) 1.062 3.660 ( -1.845 -0.809 0.000) 2.015 3.725 ( 1.409 7.929 0.000) 8.053 3.766 ( -0.448 -3.106 0.000) 3.138 3.768 ( -0.421 2.295 0.000) 2.333 3.806 ( -1.186 3.369 0.000) 3.572 4.022 ( 0.403 4.131 0.000) 4.151 4.027 ( 0.155 8.845 0.000) 8.847 4.098 ( 1.708 1.084 0.000) 2.023 4.101 ( 0.902 2.561 0.000) 2.715 4.128 ( 0.331 3.498 0.000) 3.513 4.182 ( -1.353 4.885 0.000) 5.069 4.186 ( 0.227 -1.269 0.000) 1.289 4.206 ( -0.380 7.224 0.000) 7.234 4.229 ( -0.503 3.395 0.000) 3.432 4.269 ( -4.846 1.282 0.000) 5.013 4.296 ( 1.176 3.156 0.000) 3.368 4.334 ( -0.466 1.350 0.000) 1.428 4.399 ( 2.442 1.955 0.000) 3.128 4.419 ( 0.096 2.054 0.000) 2.056 4.424 ( 0.044 7.877 0.000) 7.877 4.447 ( -1.312 6.218 0.000) 6.355 4.472 ( 0.467 3.097 0.000) 3.132 4.512 ( 3.598 5.715 0.000) 6.753 4.554 ( -0.375 -2.380 0.000) 2.410 4.708 ( -2.410 7.497 0.000) 7.874 4.731 ( 1.675 0.064 0.000) 1.677 4.767 ( 2.175 -0.084 0.000) 2.176 4.856 ( -0.197 1.739 0.000) 1.750 4.871 ( -1.389 -0.441 0.000) 1.457 5.099 ( -3.518 -1.839 0.000) 3.970 5.122 ( -3.231 -1.879 0.000) 3.737 5.183 ( -5.782 -2.779 0.000) 6.416 5.184 ( -2.130 -2.541 0.000) 3.316 5.415 ( 4.869 -3.464 0.000) 5.976 5.453 ( 6.155 -3.258 0.000) 6.964 5.606 ( -3.667 -6.096 0.000) 7.114 5.693 ( -6.166 1.428 0.000) 6.329 5.991 ( 2.094 -6.644 0.000) 6.966 6.040 ( -0.795 -4.992 0.000) 5.055 6.115 ( 0.678 -3.456 0.000) 3.522 6.149 ( -0.637 -4.450 0.000) 4.495 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -4.594 11.557 0.000) 12.436 0.638 ( 4.594 11.557 0.000) 12.436 0.698 ( -5.740 5.369 0.000) 7.860 0.698 ( 5.740 5.369 0.000) 7.860 0.902 ( -4.347 8.515 0.000) 9.561 0.902 ( 4.347 8.515 0.000) 9.561 0.959 ( -0.625 10.718 0.000) 10.736 0.959 ( 0.625 10.718 0.000) 10.736 1.085 ( -3.096 1.911 0.000) 3.638 1.085 ( 3.096 1.911 0.000) 3.638 1.170 ( -3.418 7.287 0.000) 8.049 1.170 ( 3.418 7.287 0.000) 8.049 1.181 ( -4.543 -0.171 0.000) 4.546 1.181 ( 4.543 -0.171 0.000) 4.546 1.391 ( -2.587 4.666 0.000) 5.335 1.391 ( 2.587 4.666 0.000) 5.335 1.393 ( -3.018 -2.161 0.000) 3.711 1.393 ( 3.018 -2.161 0.000) 3.711 1.508 ( -7.442 2.670 0.000) 7.906 1.508 ( 7.442 2.670 0.000) 7.906 1.617 ( -6.257 2.159 0.000) 6.619 1.617 ( 6.257 2.159 0.000) 6.619 1.775 ( -2.013 7.340 0.000) 7.611 1.775 ( 2.013 7.340 0.000) 7.611 1.878 ( -3.522 9.674 0.000) 10.295 1.878 ( 3.522 9.674 0.000) 10.295 2.218 ( -6.501 1.719 0.000) 6.724 2.218 ( 6.501 1.719 0.000) 6.724 2.445 ( -2.429 -0.664 0.000) 2.519 2.445 ( 2.429 -0.664 0.000) 2.519 2.512 ( -2.021 -4.732 0.000) 5.145 2.512 ( 2.021 -4.732 0.000) 5.145 2.644 ( -3.925 0.714 0.000) 3.989 2.644 ( 3.925 0.714 0.000) 3.989 2.751 ( -1.706 -1.412 0.000) 2.214 2.751 ( 1.706 -1.412 0.000) 2.214 2.851 ( -1.866 -6.992 0.000) 7.237 2.851 ( 1.866 -6.992 0.000) 7.237 3.095 ( -3.761 -0.722 0.000) 3.830 3.095 ( 3.761 -0.722 0.000) 3.830 3.522 ( -0.532 -3.669 0.000) 3.708 3.522 ( 0.532 -3.669 0.000) 3.708 3.651 ( -0.370 -3.320 0.000) 3.341 3.651 ( 0.370 -3.320 0.000) 3.341 3.754 ( -0.953 5.091 0.000) 5.179 3.754 ( 0.953 5.091 0.000) 5.179 3.773 ( -1.518 3.483 0.000) 3.800 3.773 ( 1.518 3.483 0.000) 3.800 4.030 ( -0.050 5.846 0.000) 5.846 4.030 ( 0.050 5.846 0.000) 5.846 4.107 ( -0.146 7.607 0.000) 7.609 4.107 ( 0.146 7.607 0.000) 7.609 4.164 ( -3.214 1.770 0.000) 3.669 4.164 ( 3.214 1.770 0.000) 3.669 4.177 ( -0.735 0.983 0.000) 1.228 4.177 ( 0.735 0.983 0.000) 1.228 4.216 ( -0.410 4.708 0.000) 4.726 4.216 ( 0.410 4.708 0.000) 4.726 4.319 ( -1.032 1.814 0.000) 2.087 4.319 ( 1.032 1.814 0.000) 2.087 4.416 ( -0.385 5.699 0.000) 5.712 4.416 ( 0.385 5.699 0.000) 5.712 4.444 ( -0.311 4.942 0.000) 4.952 4.444 ( 0.311 4.942 0.000) 4.952 4.491 ( -2.165 0.015 0.000) 2.165 4.491 ( 2.165 0.015 0.000) 2.165 4.655 ( -5.538 -0.015 0.000) 5.538 4.655 ( 5.538 -0.015 0.000) 5.538 4.790 ( -2.474 1.524 0.000) 2.905 4.790 ( 2.474 1.524 0.000) 2.905 4.837 ( -0.904 1.100 0.000) 1.424 4.837 ( 0.904 1.100 0.000) 1.424 5.079 ( -2.030 -0.567 0.000) 2.108 5.079 ( 2.030 -0.567 0.000) 2.108 5.130 ( -2.116 -3.035 0.000) 3.699 5.130 ( 2.116 -3.035 0.000) 3.699 5.514 ( -4.934 -4.818 0.000) 6.896 5.514 ( 4.934 -4.818 0.000) 6.896 5.577 ( -5.792 -1.633 0.000) 6.018 5.577 ( 5.792 -1.633 0.000) 6.018 6.020 ( -1.116 -5.759 0.000) 5.866 6.020 ( 1.116 -5.759 0.000) 5.866 6.132 ( -0.951 -4.027 0.000) 4.138 6.132 ( 0.951 -4.027 0.000) 4.138 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.000 7.803 0.000) 7.803 0.787 ( 0.000 -3.594 0.000) 3.594 0.828 ( 0.000 16.299 0.000) 16.299 0.923 ( 0.000 10.264 0.000) 10.264 0.947 ( 0.000 0.677 0.000) 0.677 0.991 ( 0.000 7.078 0.000) 7.078 1.020 ( 0.000 2.973 0.000) 2.973 1.137 ( 0.000 8.255 0.000) 8.255 1.151 ( 0.000 5.476 0.000) 5.476 1.186 ( 0.000 4.778 0.000) 4.778 1.220 ( 0.000 8.405 0.000) 8.405 1.296 ( 0.000 1.002 0.000) 1.002 1.298 ( 0.000 1.488 0.000) 1.488 1.316 ( 0.000 2.974 0.000) 2.974 1.346 ( 0.000 11.216 0.000) 11.216 1.400 ( 0.000 6.367 0.000) 6.367 1.414 ( 0.000 3.619 0.000) 3.619 1.561 ( 0.000 24.718 0.000) 24.718 1.588 ( 0.000 0.134 0.000) 0.134 1.589 ( 0.000 6.631 0.000) 6.631 1.728 ( 0.000 11.193 0.000) 11.193 1.779 ( 0.000 5.120 0.000) 5.120 1.934 ( 0.000 3.616 0.000) 3.616 2.106 ( 0.000 4.995 0.000) 4.995 2.154 ( 0.000 17.919 0.000) 17.919 2.159 ( 0.000 4.120 0.000) 4.120 2.198 ( 0.000 4.259 0.000) 4.259 2.230 ( 0.000 -0.919 0.000) 0.919 2.346 ( 0.000 8.805 0.000) 8.805 2.404 ( 0.000 0.677 0.000) 0.677 2.512 ( 0.000 -2.730 0.000) 2.730 2.549 ( 0.000 -3.823 0.000) 3.823 2.700 ( 0.000 -2.709 0.000) 2.709 2.701 ( 0.000 4.126 0.000) 4.126 2.720 ( 0.000 1.352 0.000) 1.352 2.743 ( 0.000 -4.646 0.000) 4.646 2.760 ( 0.000 -3.855 0.000) 3.855 2.808 ( 0.000 4.385 0.000) 4.385 3.000 ( 0.000 -0.590 0.000) 0.590 3.155 ( 0.000 -3.972 0.000) 3.972 3.377 ( 0.000 -2.240 0.000) 2.240 3.446 ( 0.000 -0.465 0.000) 0.465 3.575 ( 0.000 -4.027 0.000) 4.027 3.627 ( 0.000 -7.823 0.000) 7.823 3.783 ( 0.000 1.336 0.000) 1.336 3.797 ( 0.000 3.810 0.000) 3.810 3.840 ( 0.000 4.296 0.000) 4.296 3.878 ( 0.000 3.431 0.000) 3.431 4.074 ( 0.000 1.791 0.000) 1.791 4.096 ( 0.000 1.894 0.000) 1.894 4.118 ( 0.000 2.672 0.000) 2.672 4.141 ( 0.000 -0.221 0.000) 0.221 4.222 ( 0.000 7.725 0.000) 7.725 4.253 ( 0.000 5.858 0.000) 5.858 4.279 ( 0.000 -4.362 0.000) 4.362 4.285 ( 0.000 0.841 0.000) 0.841 4.292 ( 0.000 3.128 0.000) 3.128 4.310 ( 0.000 4.279 0.000) 4.279 4.346 ( 0.000 2.006 0.000) 2.006 4.350 ( 0.000 6.291 0.000) 6.291 4.428 ( 0.000 1.065 0.000) 1.065 4.464 ( 0.000 5.216 0.000) 5.216 4.494 ( 0.000 -3.965 0.000) 3.965 4.572 ( 0.000 6.149 0.000) 6.149 4.583 ( 0.000 4.180 0.000) 4.180 4.597 ( 0.000 3.648 0.000) 3.648 4.633 ( 0.000 7.659 0.000) 7.659 4.722 ( 0.000 1.683 0.000) 1.683 4.746 ( 0.000 1.255 0.000) 1.255 4.812 ( 0.000 -0.511 0.000) 0.511 4.854 ( 0.000 -0.629 0.000) 0.629 4.868 ( 0.000 0.970 0.000) 0.970 5.109 ( 0.000 -2.042 0.000) 2.042 5.120 ( 0.000 -3.661 0.000) 3.661 5.137 ( 0.000 -3.754 0.000) 3.754 5.168 ( 0.000 -9.598 0.000) 9.598 5.234 ( 0.000 -1.112 0.000) 1.112 5.369 ( 0.000 1.679 0.000) 1.679 5.478 ( 0.000 -8.947 0.000) 8.947 5.756 ( 0.000 -4.889 0.000) 4.889 5.858 ( 0.000 -3.342 0.000) 3.342 5.929 ( 0.000 -6.324 0.000) 6.324 6.026 ( 0.000 -4.488 0.000) 4.488 6.031 ( 0.000 -7.066 0.000) 7.066 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 5.702 5.710 0.000) 8.069 0.832 ( 4.189 -2.371 0.000) 4.814 0.849 ( 1.649 14.238 0.000) 14.333 0.882 ( -4.322 2.885 0.000) 5.196 0.985 ( 3.150 9.314 0.000) 9.833 1.047 ( 4.824 5.873 0.000) 7.600 1.062 ( 0.445 0.928 0.000) 1.029 1.127 ( 0.012 6.912 0.000) 6.912 1.135 ( -0.649 2.533 0.000) 2.615 1.188 ( 0.662 5.608 0.000) 5.647 1.231 ( -0.257 8.540 0.000) 8.544 1.264 ( -1.028 4.916 0.000) 5.023 1.271 ( -3.558 4.397 0.000) 5.656 1.282 ( 0.137 -1.182 0.000) 1.190 1.349 ( -0.256 7.729 0.000) 7.733 1.454 ( -0.682 5.183 0.000) 5.228 1.471 ( 4.686 2.580 0.000) 5.349 1.485 ( -3.147 1.664 0.000) 3.560 1.610 ( 2.627 20.688 0.000) 20.854 1.615 ( -0.354 1.853 0.000) 1.886 1.710 ( 0.506 12.479 0.000) 12.490 1.832 ( 4.145 5.073 0.000) 6.551 1.911 ( -2.819 7.333 0.000) 7.856 2.038 ( -5.703 8.643 0.000) 10.355 2.117 ( -1.439 14.098 0.000) 14.171 2.132 ( -1.291 5.516 0.000) 5.665 2.243 ( 3.295 5.130 0.000) 6.097 2.320 ( 5.569 0.474 0.000) 5.589 2.332 ( -0.364 3.502 0.000) 3.521 2.358 ( -2.350 2.570 0.000) 3.483 2.533 ( -2.207 -3.367 0.000) 4.026 2.536 ( -1.769 -0.668 0.000) 1.891 2.630 ( -0.689 0.302 0.000) 0.752 2.702 ( -1.345 -0.023 0.000) 1.345 2.726 ( 0.399 1.758 0.000) 1.803 2.768 ( 1.373 -1.314 0.000) 1.901 2.772 ( 0.104 -3.112 0.000) 3.113 2.796 ( -0.872 5.500 0.000) 5.569 3.019 ( 2.066 -0.466 0.000) 2.117 3.136 ( -1.990 -2.667 0.000) 3.328 3.406 ( 2.383 -2.893 0.000) 3.748 3.453 ( 0.518 -1.296 0.000) 1.395 3.551 ( -1.922 -5.194 0.000) 5.538 3.571 ( -3.400 -5.972 0.000) 6.872 3.786 ( 1.343 1.907 0.000) 2.333 3.844 ( 2.084 3.256 0.000) 3.866 3.876 ( 0.106 3.092 0.000) 3.094 3.877 ( 2.023 5.248 0.000) 5.624 4.075 ( 0.221 1.001 0.000) 1.025 4.104 ( 0.989 0.839 0.000) 1.297 4.120 ( 0.353 -1.276 0.000) 1.323 4.136 ( -0.645 1.191 0.000) 1.354 4.187 ( -2.557 4.230 0.000) 4.943 4.231 ( -3.381 -1.772 0.000) 3.817 4.254 ( 0.468 6.360 0.000) 6.377 4.291 ( -0.614 2.056 0.000) 2.146 4.314 ( 0.344 4.296 0.000) 4.309 4.333 ( -0.521 3.715 0.000) 3.751 4.355 ( 5.372 1.516 0.000) 5.582 4.374 ( 1.378 4.187 0.000) 4.408 4.448 ( 1.532 1.325 0.000) 2.026 4.458 ( -0.238 2.914 0.000) 2.924 4.492 ( -0.435 -1.451 0.000) 1.515 4.547 ( -2.055 1.979 0.000) 2.852 4.578 ( -0.388 6.531 0.000) 6.543 4.579 ( -1.281 5.824 0.000) 5.963 4.651 ( 1.609 5.834 0.000) 6.052 4.755 ( 1.886 2.187 0.000) 2.888 4.769 ( 2.135 0.515 0.000) 2.196 4.803 ( -0.058 2.452 0.000) 2.452 4.866 ( -0.292 0.192 0.000) 0.350 4.899 ( 1.953 1.896 0.000) 2.722 5.056 ( -3.491 -4.019 0.000) 5.323 5.065 ( -1.991 -0.782 0.000) 2.139 5.116 ( -2.457 -3.751 0.000) 4.484 5.144 ( -2.966 -0.863 0.000) 3.089 5.273 ( 3.520 -7.385 0.000) 8.181 5.434 ( 5.437 0.141 0.000) 5.439 5.436 ( -3.580 -9.204 0.000) 9.876 5.691 ( -5.517 -2.353 0.000) 5.998 5.870 ( 0.943 -4.804 0.000) 4.896 5.917 ( -1.048 -6.264 0.000) 6.352 6.023 ( -0.120 -5.021 0.000) 5.022 6.029 ( -0.178 -6.759 0.000) 6.761 ======================= Grid point 12 (9/42) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -7.997 2.501 0.000) 8.379 0.755 ( 7.997 2.501 0.000) 8.379 0.884 ( -0.247 8.165 0.000) 8.169 0.884 ( 0.247 8.165 0.000) 8.169 1.026 ( -2.271 4.509 0.000) 5.049 1.026 ( 2.271 4.509 0.000) 5.049 1.120 ( -1.788 2.992 0.000) 3.485 1.120 ( 1.788 2.992 0.000) 3.485 1.191 ( -4.574 1.853 0.000) 4.935 1.191 ( 4.574 1.853 0.000) 4.935 1.205 ( -0.985 8.044 0.000) 8.104 1.205 ( 0.985 8.044 0.000) 8.104 1.292 ( -2.603 -1.728 0.000) 3.124 1.292 ( 2.603 -1.728 0.000) 3.124 1.338 ( -1.327 8.324 0.000) 8.429 1.338 ( 1.327 8.324 0.000) 8.429 1.536 ( -0.608 3.104 0.000) 3.163 1.536 ( 0.608 3.104 0.000) 3.163 1.595 ( -0.318 5.149 0.000) 5.158 1.595 ( 0.318 5.149 0.000) 5.158 1.808 ( -6.718 16.469 0.000) 17.786 1.808 ( 6.718 16.469 0.000) 17.786 1.926 ( -4.921 5.812 0.000) 7.616 1.926 ( 4.921 5.812 0.000) 7.616 2.111 ( -0.632 11.948 0.000) 11.965 2.111 ( 0.632 11.948 0.000) 11.965 2.296 ( -2.022 4.503 0.000) 4.936 2.296 ( 2.022 4.503 0.000) 4.936 2.397 ( -5.869 -4.472 0.000) 7.379 2.397 ( 5.869 -4.472 0.000) 7.379 2.465 ( -4.360 3.106 0.000) 5.353 2.465 ( 4.360 3.106 0.000) 5.353 2.669 ( -2.149 1.223 0.000) 2.473 2.669 ( 2.149 1.223 0.000) 2.473 2.750 ( -1.739 -2.533 0.000) 3.072 2.750 ( 1.739 -2.533 0.000) 3.072 2.783 ( -0.486 4.574 0.000) 4.600 2.783 ( 0.486 4.574 0.000) 4.600 3.078 ( -3.334 -0.957 0.000) 3.469 3.078 ( 3.334 -0.957 0.000) 3.469 3.451 ( -1.366 -2.895 0.000) 3.201 3.451 ( 1.366 -2.895 0.000) 3.201 3.528 ( -0.475 -5.792 0.000) 5.812 3.528 ( 0.475 -5.792 0.000) 5.812 3.830 ( -2.301 3.377 0.000) 4.086 3.830 ( 2.301 3.377 0.000) 4.086 3.894 ( -0.446 4.114 0.000) 4.138 3.894 ( 0.446 4.114 0.000) 4.138 4.096 ( -1.862 -0.595 0.000) 1.955 4.096 ( 1.862 -0.595 0.000) 1.955 4.136 ( -1.764 0.101 0.000) 1.767 4.136 ( 1.764 0.101 0.000) 1.767 4.165 ( -2.502 -0.333 0.000) 2.524 4.165 ( 2.502 -0.333 0.000) 2.524 4.272 ( -1.061 5.069 0.000) 5.179 4.272 ( 1.061 5.069 0.000) 5.179 4.322 ( -0.504 4.113 0.000) 4.144 4.322 ( 0.504 4.113 0.000) 4.144 4.406 ( -1.128 3.490 0.000) 3.667 4.406 ( 1.128 3.490 0.000) 3.667 4.475 ( -1.048 1.888 0.000) 2.160 4.475 ( 1.048 1.888 0.000) 2.160 4.495 ( -3.352 -0.556 0.000) 3.398 4.495 ( 3.352 -0.556 0.000) 3.398 4.569 ( -0.339 5.945 0.000) 5.954 4.569 ( 0.339 5.945 0.000) 5.954 4.708 ( -4.304 4.671 0.000) 6.352 4.708 ( 4.304 4.671 0.000) 6.352 4.815 ( -1.612 1.150 0.000) 1.981 4.815 ( 1.612 1.150 0.000) 1.981 4.881 ( -3.264 2.325 0.000) 4.007 4.881 ( 3.264 2.325 0.000) 4.007 5.052 ( -2.901 -3.973 0.000) 4.920 5.052 ( 2.901 -3.973 0.000) 4.920 5.080 ( -2.725 1.199 0.000) 2.977 5.080 ( 2.725 1.199 0.000) 2.977 5.354 ( -4.211 -9.154 0.000) 10.077 5.354 ( 4.211 -9.154 0.000) 10.077 5.562 ( -6.694 -0.845 0.000) 6.748 5.562 ( 6.694 -0.845 0.000) 6.748 5.893 ( -1.230 -5.873 0.000) 6.000 5.893 ( 1.230 -5.873 0.000) 6.000 6.024 ( -0.208 -6.001 0.000) 6.005 6.024 ( 0.208 -6.001 0.000) 6.005 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.000 3.125 0.000) 3.125 0.685 ( 0.000 -5.567 0.000) 5.567 0.958 ( 0.000 0.414 0.000) 0.414 1.050 ( 0.000 -0.339 0.000) 0.339 1.089 ( 0.000 8.640 0.000) 8.640 1.152 ( 0.000 9.454 0.000) 9.454 1.157 ( 0.000 7.888 0.000) 7.888 1.228 ( 0.000 2.441 0.000) 2.441 1.260 ( 0.000 0.377 0.000) 0.377 1.277 ( 0.000 5.618 0.000) 5.618 1.287 ( 0.000 5.976 0.000) 5.976 1.311 ( 0.000 0.645 0.000) 0.645 1.394 ( 0.000 -0.622 0.000) 0.622 1.413 ( 0.000 6.082 0.000) 6.082 1.454 ( 0.000 6.460 0.000) 6.460 1.500 ( 0.000 6.222 0.000) 6.222 1.558 ( 0.000 8.153 0.000) 8.153 1.636 ( 0.000 4.711 0.000) 4.711 1.674 ( 0.000 1.249 0.000) 1.249 1.855 ( 0.000 2.931 0.000) 2.931 1.884 ( 0.000 -5.950 0.000) 5.950 1.885 ( 0.000 5.037 0.000) 5.037 2.128 ( 0.000 24.440 0.000) 24.440 2.196 ( 0.000 -2.520 0.000) 2.520 2.210 ( 0.000 1.252 0.000) 1.252 2.284 ( 0.000 1.972 0.000) 1.972 2.309 ( 0.000 -5.866 0.000) 5.866 2.326 ( 0.000 13.727 0.000) 13.727 2.443 ( 0.000 -3.392 0.000) 3.392 2.509 ( 0.000 -1.071 0.000) 1.071 2.552 ( 0.000 11.148 0.000) 11.148 2.554 ( 0.000 10.273 0.000) 10.273 2.629 ( 0.000 0.967 0.000) 0.967 2.677 ( 0.000 0.743 0.000) 0.743 2.720 ( 0.000 0.215 0.000) 0.215 2.728 ( 0.000 -0.183 0.000) 0.183 2.889 ( 0.000 11.688 0.000) 11.688 2.992 ( 0.000 -0.236 0.000) 0.236 3.016 ( 0.000 13.733 0.000) 13.733 3.066 ( 0.000 -3.704 0.000) 3.704 3.362 ( 0.000 0.069 0.000) 0.069 3.430 ( 0.000 -1.841 0.000) 1.841 3.458 ( 0.000 -8.239 0.000) 8.239 3.473 ( 0.000 -6.740 0.000) 6.740 3.819 ( 0.000 2.971 0.000) 2.971 3.849 ( 0.000 1.566 0.000) 1.566 3.877 ( 0.000 0.182 0.000) 0.182 3.948 ( 0.000 3.139 0.000) 3.139 4.107 ( 0.000 -0.471 0.000) 0.471 4.133 ( 0.000 3.791 0.000) 3.791 4.171 ( 0.000 2.521 0.000) 2.521 4.184 ( 0.000 3.196 0.000) 3.196 4.195 ( 0.000 -2.764 0.000) 2.764 4.298 ( 0.000 1.772 0.000) 1.772 4.323 ( 0.000 0.185 0.000) 0.185 4.327 ( 0.000 0.581 0.000) 0.581 4.358 ( 0.000 4.740 0.000) 4.740 4.393 ( 0.000 2.243 0.000) 2.243 4.402 ( 0.000 3.126 0.000) 3.126 4.434 ( 0.000 1.854 0.000) 1.854 4.437 ( 0.000 0.638 0.000) 0.638 4.470 ( 0.000 2.862 0.000) 2.862 4.554 ( 0.000 2.692 0.000) 2.692 4.588 ( 0.000 -2.430 0.000) 2.430 4.595 ( 0.000 -2.618 0.000) 2.618 4.652 ( 0.000 1.797 0.000) 1.797 4.736 ( 0.000 2.511 0.000) 2.511 4.759 ( 0.000 0.779 0.000) 0.779 4.817 ( 0.000 4.317 0.000) 4.317 4.829 ( 0.000 1.679 0.000) 1.679 4.873 ( 0.000 -1.002 0.000) 1.002 4.882 ( 0.000 3.348 0.000) 3.348 4.999 ( 0.000 -5.338 0.000) 5.338 5.051 ( 0.000 -2.631 0.000) 2.631 5.056 ( 0.000 -3.860 0.000) 3.860 5.091 ( 0.000 0.058 0.000) 0.058 5.236 ( 0.000 0.491 0.000) 0.491 5.309 ( 0.000 -7.199 0.000) 7.199 5.406 ( 0.000 1.028 0.000) 1.028 5.618 ( 0.000 -8.349 0.000) 8.349 5.794 ( 0.000 -2.746 0.000) 2.746 5.809 ( 0.000 -4.999 0.000) 4.999 5.886 ( 0.000 -6.398 0.000) 6.398 5.932 ( 0.000 -4.573 0.000) 4.573 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 4.081 3.231 0.000) 5.206 0.737 ( 5.266 -5.280 0.000) 7.457 0.922 ( -3.662 1.436 0.000) 3.933 0.996 ( -4.741 -2.114 0.000) 5.191 1.118 ( 1.784 6.339 0.000) 6.585 1.155 ( 0.832 5.562 0.000) 5.624 1.171 ( 0.400 5.189 0.000) 5.205 1.244 ( -1.165 3.518 0.000) 3.706 1.244 ( 1.303 7.003 0.000) 7.123 1.255 ( -0.167 3.529 0.000) 3.533 1.292 ( 0.856 3.249 0.000) 3.359 1.330 ( -3.515 3.704 0.000) 5.106 1.335 ( 0.520 2.165 0.000) 2.226 1.420 ( -3.987 6.511 0.000) 7.634 1.490 ( 4.661 0.325 0.000) 4.672 1.501 ( 0.214 6.955 0.000) 6.959 1.559 ( -4.268 5.322 0.000) 6.822 1.569 ( 1.158 6.399 0.000) 6.503 1.665 ( -0.142 3.548 0.000) 3.551 1.791 ( -5.662 3.393 0.000) 6.601 1.913 ( 2.889 2.724 0.000) 3.971 1.968 ( 5.790 -2.836 0.000) 6.447 2.129 ( -0.554 15.647 0.000) 15.657 2.135 ( -5.777 0.390 0.000) 5.790 2.216 ( 2.619 -3.178 0.000) 4.119 2.251 ( -1.697 5.053 0.000) 5.330 2.363 ( -2.414 3.513 0.000) 4.263 2.392 ( 4.073 9.679 0.000) 10.501 2.414 ( 4.648 2.442 0.000) 5.251 2.436 ( -3.874 5.066 0.000) 6.378 2.574 ( -1.892 6.380 0.000) 6.654 2.607 ( 1.253 7.025 0.000) 7.136 2.619 ( 2.865 -1.937 0.000) 3.458 2.713 ( -1.210 0.041 0.000) 1.211 2.725 ( 2.326 3.793 0.000) 4.449 2.729 ( 0.673 0.537 0.000) 0.861 2.902 ( 1.590 10.682 0.000) 10.799 3.001 ( -1.511 12.678 0.000) 12.768 3.013 ( 1.994 0.352 0.000) 2.025 3.071 ( 0.245 -2.583 0.000) 2.594 3.380 ( 1.468 -0.176 0.000) 1.479 3.432 ( 0.064 -1.455 0.000) 1.456 3.442 ( -1.096 -6.183 0.000) 6.280 3.446 ( -2.110 -5.445 0.000) 5.840 3.822 ( 1.340 2.322 0.000) 2.681 3.863 ( 1.395 -0.639 0.000) 1.535 3.931 ( 3.737 0.001 0.000) 3.737 3.946 ( -0.661 3.393 0.000) 3.457 4.078 ( -2.461 -0.587 0.000) 2.530 4.083 ( -5.857 -0.546 0.000) 5.882 4.134 ( 0.251 2.168 0.000) 2.182 4.175 ( -1.319 -2.207 0.000) 2.571 4.187 ( -1.196 1.964 0.000) 2.300 4.248 ( -4.491 2.026 0.000) 4.927 4.326 ( 0.676 1.351 0.000) 1.511 4.348 ( 2.735 1.138 0.000) 2.962 4.364 ( 0.539 2.712 0.000) 2.765 4.404 ( -0.219 3.494 0.000) 3.501 4.414 ( 1.648 3.500 0.000) 3.869 4.438 ( 0.240 -0.021 0.000) 0.241 4.459 ( 0.554 2.926 0.000) 2.978 4.469 ( 1.163 0.851 0.000) 1.441 4.535 ( -0.736 1.346 0.000) 1.534 4.544 ( -3.007 -1.594 0.000) 3.404 4.655 ( 2.292 1.555 0.000) 2.770 4.682 ( 0.337 3.099 0.000) 3.117 4.723 ( 1.753 1.386 0.000) 2.235 4.779 ( 1.244 -0.110 0.000) 1.249 4.799 ( -0.386 1.958 0.000) 1.996 4.833 ( 1.833 0.402 0.000) 1.876 4.903 ( -0.070 3.191 0.000) 3.192 4.924 ( 2.154 0.745 0.000) 2.279 4.993 ( -1.372 -1.706 0.000) 2.189 5.032 ( -2.091 -3.495 0.000) 4.073 5.065 ( 2.332 -5.531 0.000) 6.003 5.085 ( 0.419 1.396 0.000) 1.457 5.229 ( -1.138 1.478 0.000) 1.865 5.267 ( -3.521 -6.782 0.000) 7.641 5.431 ( 2.793 -1.174 0.000) 3.030 5.590 ( -2.787 -7.150 0.000) 7.674 5.792 ( -0.094 -2.966 0.000) 2.967 5.803 ( -0.498 -4.566 0.000) 4.593 5.891 ( 0.434 -6.112 0.000) 6.127 5.921 ( -0.878 -4.676 0.000) 4.758 ======================= Grid point 17 (12/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -6.733 2.519 0.000) 7.189 0.810 ( 6.733 2.519 0.000) 7.189 0.871 ( -7.036 -5.021 0.000) 8.643 0.871 ( 7.036 -5.021 0.000) 8.643 1.149 ( -1.253 4.131 0.000) 4.317 1.149 ( 1.253 4.131 0.000) 4.317 1.201 ( -2.402 4.223 0.000) 4.858 1.201 ( 2.402 4.223 0.000) 4.858 1.269 ( -2.063 4.657 0.000) 5.094 1.269 ( 2.063 4.657 0.000) 5.094 1.313 ( -2.465 5.038 0.000) 5.609 1.313 ( 2.465 5.038 0.000) 5.609 1.324 ( -0.784 3.351 0.000) 3.442 1.324 ( 0.784 3.351 0.000) 3.442 1.512 ( -0.967 8.024 0.000) 8.083 1.512 ( 0.967 8.024 0.000) 8.083 1.580 ( -1.977 1.931 0.000) 2.764 1.580 ( 1.977 1.931 0.000) 2.764 1.679 ( -3.225 3.927 0.000) 5.082 1.679 ( 3.225 3.927 0.000) 5.082 1.999 ( -5.051 2.081 0.000) 5.463 1.999 ( 5.051 2.081 0.000) 5.463 2.090 ( -3.380 3.634 0.000) 4.963 2.090 ( 3.380 3.634 0.000) 4.963 2.243 ( -0.926 -3.182 0.000) 3.314 2.243 ( 0.926 -3.182 0.000) 3.314 2.346 ( -3.528 9.868 0.000) 10.480 2.346 ( 3.528 9.868 0.000) 10.480 2.469 ( -2.027 9.665 0.000) 9.875 2.469 ( 2.027 9.665 0.000) 9.875 2.581 ( -2.994 4.832 0.000) 5.684 2.581 ( 2.994 4.832 0.000) 5.684 2.673 ( -2.398 -1.242 0.000) 2.701 2.673 ( 2.398 -1.242 0.000) 2.701 2.744 ( -0.310 3.520 0.000) 3.533 2.744 ( 0.310 3.520 0.000) 3.533 2.954 ( -2.978 10.574 0.000) 10.985 2.954 ( 2.978 10.574 0.000) 10.985 3.058 ( -1.780 -0.203 0.000) 1.791 3.058 ( 1.780 -0.203 0.000) 1.791 3.408 ( -1.340 -1.640 0.000) 2.118 3.408 ( 1.340 -1.640 0.000) 2.118 3.432 ( -0.056 -3.434 0.000) 3.434 3.432 ( 0.056 -3.434 0.000) 3.434 3.873 ( -2.541 0.931 0.000) 2.707 3.873 ( 2.541 0.931 0.000) 2.707 3.945 ( -2.938 1.365 0.000) 3.240 3.945 ( 2.938 1.365 0.000) 3.240 4.027 ( -2.100 -3.688 0.000) 4.244 4.027 ( 2.100 -3.688 0.000) 4.244 4.160 ( -1.669 0.576 0.000) 1.765 4.160 ( 1.669 0.576 0.000) 1.765 4.169 ( -1.877 1.295 0.000) 2.280 4.169 ( 1.877 1.295 0.000) 2.280 4.351 ( -1.258 2.478 0.000) 2.779 4.351 ( 1.258 2.478 0.000) 2.779 4.393 ( -0.988 3.117 0.000) 3.270 4.393 ( 0.988 3.117 0.000) 3.270 4.449 ( -0.673 1.327 0.000) 1.488 4.449 ( 0.673 1.327 0.000) 1.488 4.468 ( -2.985 -0.770 0.000) 3.083 4.468 ( 2.985 -0.770 0.000) 3.083 4.518 ( -1.039 1.589 0.000) 1.898 4.518 ( 1.039 1.589 0.000) 1.898 4.664 ( -0.964 2.750 0.000) 2.914 4.664 ( 0.964 2.750 0.000) 2.914 4.784 ( -0.514 2.083 0.000) 2.145 4.784 ( 0.514 2.083 0.000) 2.145 4.840 ( -5.136 0.986 0.000) 5.230 4.840 ( 5.136 0.986 0.000) 5.230 4.906 ( -3.838 0.167 0.000) 3.842 4.906 ( 3.838 0.167 0.000) 3.842 4.984 ( -1.693 -2.156 0.000) 2.741 4.984 ( 1.693 -2.156 0.000) 2.741 5.115 ( -0.100 -0.306 0.000) 0.322 5.115 ( 0.100 -0.306 0.000) 0.322 5.205 ( -0.808 -2.979 0.000) 3.087 5.205 ( 0.808 -2.979 0.000) 3.087 5.512 ( -4.504 -4.407 0.000) 6.302 5.512 ( 4.504 -4.407 0.000) 6.302 5.794 ( -0.273 -3.675 0.000) 3.685 5.794 ( 0.273 -3.675 0.000) 3.685 5.903 ( -0.777 -5.347 0.000) 5.403 5.903 ( 0.777 -5.347 0.000) 5.403 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 0.000 -4.390 0.000) 4.390 0.690 ( 0.000 0.605 0.000) 0.605 0.961 ( 0.000 -0.223 0.000) 0.223 1.012 ( 0.000 -2.636 0.000) 2.636 1.195 ( 0.000 2.276 0.000) 2.276 1.215 ( 0.000 1.361 0.000) 1.361 1.244 ( 0.000 -3.070 0.000) 3.070 1.251 ( 0.000 0.539 0.000) 0.539 1.353 ( 0.000 2.396 0.000) 2.396 1.374 ( 0.000 6.034 0.000) 6.034 1.382 ( 0.000 3.403 0.000) 3.403 1.390 ( 0.000 8.389 0.000) 8.389 1.390 ( 0.000 2.295 0.000) 2.295 1.542 ( 0.000 5.465 0.000) 5.465 1.566 ( 0.000 2.603 0.000) 2.603 1.620 ( 0.000 5.390 0.000) 5.390 1.684 ( 0.000 1.129 0.000) 1.129 1.741 ( 0.000 9.045 0.000) 9.045 1.743 ( 0.000 -4.192 0.000) 4.192 1.783 ( 0.000 6.775 0.000) 6.775 1.914 ( 0.000 3.072 0.000) 3.072 1.939 ( 0.000 0.808 0.000) 0.808 2.076 ( 0.000 -8.252 0.000) 8.252 2.140 ( 0.000 -8.579 0.000) 8.579 2.234 ( 0.000 1.219 0.000) 1.219 2.289 ( 0.000 -0.564 0.000) 0.564 2.318 ( 0.000 -3.185 0.000) 3.185 2.444 ( 0.000 -3.149 0.000) 3.149 2.517 ( 0.000 -3.656 0.000) 3.656 2.607 ( 0.000 9.834 0.000) 9.834 2.633 ( 0.000 11.321 0.000) 11.321 2.689 ( 0.000 5.322 0.000) 5.322 2.717 ( 0.000 -0.693 0.000) 0.693 2.745 ( 0.000 1.627 0.000) 1.627 2.769 ( 0.000 8.365 0.000) 8.365 2.821 ( 0.000 6.453 0.000) 6.453 3.026 ( 0.000 5.001 0.000) 5.001 3.046 ( 0.000 1.963 0.000) 1.963 3.166 ( 0.000 12.989 0.000) 12.989 3.287 ( 0.000 10.165 0.000) 10.165 3.294 ( 0.000 -7.689 0.000) 7.689 3.311 ( 0.000 -7.258 0.000) 7.258 3.357 ( 0.000 -3.986 0.000) 3.986 3.361 ( 0.000 0.247 0.000) 0.247 3.883 ( 0.000 2.276 0.000) 2.276 3.896 ( 0.000 2.707 0.000) 2.707 3.907 ( 0.000 5.049 0.000) 5.049 3.998 ( 0.000 1.397 0.000) 1.397 4.095 ( 0.000 0.245 0.000) 0.245 4.189 ( 0.000 1.978 0.000) 1.978 4.209 ( 0.000 0.363 0.000) 0.363 4.231 ( 0.000 5.498 0.000) 5.498 4.251 ( 0.000 3.595 0.000) 3.595 4.277 ( 0.000 -2.991 0.000) 2.991 4.321 ( 0.000 0.280 0.000) 0.280 4.322 ( 0.000 -0.996 0.000) 0.996 4.435 ( 0.000 3.606 0.000) 3.606 4.441 ( 0.000 2.243 0.000) 2.243 4.467 ( 0.000 2.965 0.000) 2.965 4.467 ( 0.000 1.381 0.000) 1.381 4.494 ( 0.000 2.091 0.000) 2.091 4.516 ( 0.000 1.752 0.000) 1.752 4.522 ( 0.000 -3.233 0.000) 3.233 4.564 ( 0.000 0.862 0.000) 0.862 4.574 ( 0.000 0.203 0.000) 0.203 4.671 ( 0.000 0.382 0.000) 0.382 4.741 ( 0.000 -1.489 0.000) 1.489 4.754 ( 0.000 -1.077 0.000) 1.077 4.849 ( 0.000 -0.268 0.000) 0.268 4.865 ( 0.000 1.879 0.000) 1.879 4.884 ( 0.000 1.783 0.000) 1.783 4.942 ( 0.000 1.363 0.000) 1.363 4.951 ( 0.000 -0.803 0.000) 0.803 4.989 ( 0.000 -2.166 0.000) 2.166 5.019 ( 0.000 -0.569 0.000) 0.569 5.079 ( 0.000 -1.941 0.000) 1.941 5.177 ( 0.000 -5.678 0.000) 5.678 5.220 ( 0.000 -2.322 0.000) 2.322 5.381 ( 0.000 -3.572 0.000) 3.572 5.420 ( 0.000 -10.664 0.000) 10.664 5.732 ( 0.000 -2.447 0.000) 2.447 5.749 ( 0.000 -1.657 0.000) 1.657 5.784 ( 0.000 -3.452 0.000) 3.452 5.841 ( 0.000 -4.152 0.000) 4.152 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 4.921 -4.126 0.000) 6.422 0.740 ( 4.623 0.632 0.000) 4.666 0.904 ( -5.594 -2.877 0.000) 6.290 0.965 ( -4.124 -0.101 0.000) 4.125 1.198 ( 0.175 1.406 0.000) 1.417 1.211 ( -0.667 1.457 0.000) 1.602 1.242 ( -0.106 -2.197 0.000) 2.200 1.254 ( 0.262 0.714 0.000) 0.761 1.315 ( -1.392 4.543 0.000) 4.751 1.362 ( 0.498 3.599 0.000) 3.633 1.378 ( -1.553 3.257 0.000) 3.608 1.391 ( -0.514 3.330 0.000) 3.370 1.448 ( 2.327 7.726 0.000) 8.069 1.491 ( 0.232 0.370 0.000) 0.437 1.559 ( -1.872 6.503 0.000) 6.768 1.631 ( 1.017 5.588 0.000) 5.679 1.671 ( -0.204 4.796 0.000) 4.801 1.704 ( -3.556 5.604 0.000) 6.637 1.785 ( 0.322 7.869 0.000) 7.876 1.852 ( -4.314 3.565 0.000) 5.596 1.859 ( 8.112 -6.482 0.000) 10.384 1.951 ( 1.952 1.379 0.000) 2.390 2.084 ( 0.721 -8.330 0.000) 8.362 2.137 ( -1.276 -5.300 0.000) 5.452 2.144 ( -6.239 0.789 0.000) 6.289 2.251 ( -4.462 -2.587 0.000) 5.158 2.402 ( 6.102 -3.086 0.000) 6.838 2.457 ( 1.396 -0.685 0.000) 1.555 2.536 ( 2.027 -3.700 0.000) 4.219 2.616 ( -1.419 2.396 0.000) 2.784 2.626 ( 0.328 5.678 0.000) 5.688 2.699 ( -2.090 -0.952 0.000) 2.296 2.712 ( 2.878 14.720 0.000) 14.999 2.740 ( 0.513 5.124 0.000) 5.150 2.798 ( 1.702 6.140 0.000) 6.372 2.832 ( 0.104 3.615 0.000) 3.616 3.055 ( 2.648 5.902 0.000) 6.469 3.078 ( 2.526 3.204 0.000) 4.081 3.163 ( -0.390 9.455 0.000) 9.463 3.225 ( -3.930 4.377 0.000) 5.883 3.328 ( 3.019 -2.689 0.000) 4.043 3.350 ( 1.925 1.398 0.000) 2.379 3.384 ( 1.813 0.221 0.000) 1.826 3.388 ( 2.435 -3.060 0.000) 3.911 3.856 ( -1.479 0.684 0.000) 1.630 3.880 ( -0.171 2.871 0.000) 2.876 3.939 ( 1.838 2.268 0.000) 2.919 4.011 ( 0.360 2.602 0.000) 2.627 4.081 ( -3.399 1.389 0.000) 3.672 4.091 ( -8.323 1.039 0.000) 8.388 4.125 ( -2.381 -1.031 0.000) 2.594 4.206 ( -3.095 -0.267 0.000) 3.107 4.217 ( -0.817 4.181 0.000) 4.260 4.272 ( -2.046 0.509 0.000) 2.108 4.338 ( 1.300 -0.412 0.000) 1.363 4.352 ( 2.530 -0.076 0.000) 2.532 4.405 ( -0.611 1.278 0.000) 1.417 4.464 ( 0.946 2.864 0.000) 3.016 4.465 ( -0.116 1.685 0.000) 1.689 4.482 ( -0.316 0.170 0.000) 0.359 4.499 ( -0.593 3.362 0.000) 3.414 4.501 ( -0.461 1.380 0.000) 1.455 4.519 ( 0.524 0.911 0.000) 1.051 4.559 ( 0.337 1.733 0.000) 1.766 4.654 ( 4.004 -1.115 0.000) 4.156 4.720 ( 2.022 1.219 0.000) 2.361 4.725 ( 1.328 -0.703 0.000) 1.502 4.764 ( 0.961 -1.115 0.000) 1.472 4.827 ( -0.999 0.850 0.000) 1.312 4.839 ( 0.100 0.345 0.000) 0.359 4.930 ( 1.084 -0.336 0.000) 1.135 4.946 ( -2.439 -0.217 0.000) 2.448 4.978 ( 3.505 -1.098 0.000) 3.673 4.979 ( -0.684 -0.750 0.000) 1.015 4.994 ( -2.294 -0.564 0.000) 2.362 5.086 ( 1.047 -2.193 0.000) 2.431 5.158 ( -0.811 -3.926 0.000) 4.009 5.235 ( 0.538 -1.572 0.000) 1.662 5.368 ( -0.572 -4.775 0.000) 4.809 5.414 ( -0.817 -9.527 0.000) 9.562 5.733 ( 0.098 -2.278 0.000) 2.281 5.744 ( -0.383 -1.744 0.000) 1.786 5.792 ( 0.772 -3.433 0.000) 3.519 5.833 ( -0.751 -3.879 0.000) 3.951 ======================= Grid point 22 (15/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -7.500 -4.078 0.000) 8.537 0.762 ( 7.500 -4.078 0.000) 8.537 0.856 ( -6.184 0.854 0.000) 6.243 0.856 ( 6.184 0.854 0.000) 6.243 1.197 ( -0.215 0.704 0.000) 0.736 1.197 ( 0.215 0.704 0.000) 0.736 1.249 ( -0.616 0.326 0.000) 0.697 1.249 ( 0.616 0.326 0.000) 0.697 1.327 ( -1.976 2.876 0.000) 3.489 1.327 ( 1.976 2.876 0.000) 3.489 1.384 ( -1.130 3.666 0.000) 3.836 1.384 ( 1.130 3.666 0.000) 3.836 1.478 ( -1.292 7.528 0.000) 7.638 1.478 ( 1.292 7.528 0.000) 7.638 1.603 ( -5.145 0.790 0.000) 5.205 1.603 ( 5.145 0.790 0.000) 5.205 1.658 ( -1.019 6.028 0.000) 6.113 1.658 ( 1.019 6.028 0.000) 6.113 1.797 ( -1.204 7.252 0.000) 7.352 1.797 ( 1.204 7.252 0.000) 7.352 2.011 ( -1.440 -4.332 0.000) 4.565 2.011 ( 1.440 -4.332 0.000) 4.565 2.034 ( -0.404 -1.414 0.000) 1.471 2.034 ( 0.404 -1.414 0.000) 1.471 2.157 ( -3.798 -4.322 0.000) 5.754 2.157 ( 3.798 -4.322 0.000) 5.754 2.478 ( -0.362 0.110 0.000) 0.378 2.478 ( 0.362 0.110 0.000) 0.378 2.588 ( -2.983 -1.211 0.000) 3.220 2.588 ( 2.983 -1.211 0.000) 3.220 2.636 ( -3.429 -1.901 0.000) 3.921 2.636 ( 3.429 -1.901 0.000) 3.921 2.758 ( -0.304 12.701 0.000) 12.705 2.758 ( 0.304 12.701 0.000) 12.705 2.820 ( -0.790 3.568 0.000) 3.655 2.820 ( 0.790 3.568 0.000) 3.655 3.110 ( -1.073 5.236 0.000) 5.345 3.110 ( 1.073 5.236 0.000) 5.345 3.158 ( -1.173 5.921 0.000) 6.036 3.158 ( 1.173 5.921 0.000) 6.036 3.379 ( -0.338 1.886 0.000) 1.916 3.379 ( 0.338 1.886 0.000) 1.916 3.407 ( -0.525 0.309 0.000) 0.609 3.407 ( 0.525 0.309 0.000) 0.609 3.873 ( -2.636 -0.366 0.000) 2.661 3.873 ( 2.636 -0.366 0.000) 2.661 3.969 ( -3.468 -0.131 0.000) 3.471 3.969 ( 3.468 -0.131 0.000) 3.471 4.002 ( -0.828 2.754 0.000) 2.876 4.002 ( 0.828 2.754 0.000) 2.876 4.146 ( -2.529 -0.763 0.000) 2.642 4.146 ( 2.529 -0.763 0.000) 2.642 4.225 ( -1.745 2.900 0.000) 3.384 4.225 ( 1.745 2.900 0.000) 3.384 4.364 ( -1.029 -1.042 0.000) 1.464 4.364 ( 1.029 -1.042 0.000) 1.464 4.436 ( -2.837 0.570 0.000) 2.894 4.436 ( 2.837 0.570 0.000) 2.894 4.468 ( -0.263 1.832 0.000) 1.851 4.468 ( 0.263 1.832 0.000) 1.851 4.497 ( -0.401 2.641 0.000) 2.671 4.497 ( 0.401 2.641 0.000) 2.671 4.549 ( -1.520 1.756 0.000) 2.323 4.549 ( 1.520 1.756 0.000) 2.323 4.691 ( -2.210 0.120 0.000) 2.213 4.691 ( 2.210 0.120 0.000) 2.213 4.803 ( -1.507 0.592 0.000) 1.619 4.803 ( 1.507 0.592 0.000) 1.619 4.840 ( -6.806 -0.921 0.000) 6.868 4.840 ( 6.806 -0.921 0.000) 6.868 4.898 ( -4.004 -0.705 0.000) 4.066 4.898 ( 4.004 -0.705 0.000) 4.066 4.966 ( -0.305 -0.284 0.000) 0.417 4.966 ( 0.305 -0.284 0.000) 0.417 5.059 ( -3.506 -3.066 0.000) 4.658 5.059 ( 3.506 -3.066 0.000) 4.658 5.201 ( -3.526 -0.456 0.000) 3.555 5.201 ( 3.526 -0.456 0.000) 3.555 5.385 ( -1.783 -7.460 0.000) 7.670 5.385 ( 1.783 -7.460 0.000) 7.670 5.737 ( -0.283 -1.977 0.000) 1.997 5.737 ( 0.283 -1.977 0.000) 1.997 5.813 ( -1.125 -3.500 0.000) 3.677 5.813 ( 1.125 -3.500 0.000) 3.677 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 -0.158 0.000) 0.158 0.659 ( 0.000 -3.486 0.000) 3.486 0.951 ( 0.000 -0.590 0.000) 0.590 0.964 ( 0.000 -1.704 0.000) 1.704 1.168 ( 0.000 -3.159 0.000) 3.159 1.196 ( 0.000 -2.026 0.000) 2.026 1.242 ( 0.000 -0.537 0.000) 0.537 1.244 ( 0.000 0.685 0.000) 0.685 1.418 ( 0.000 5.419 0.000) 5.419 1.438 ( 0.000 2.396 0.000) 2.396 1.458 ( 0.000 3.293 0.000) 3.293 1.492 ( 0.000 4.345 0.000) 4.345 1.528 ( 0.000 4.725 0.000) 4.725 1.558 ( 0.000 -2.173 0.000) 2.173 1.568 ( 0.000 -2.256 0.000) 2.256 1.717 ( 0.000 2.551 0.000) 2.551 1.723 ( 0.000 4.472 0.000) 4.472 1.732 ( 0.000 2.402 0.000) 2.402 1.861 ( 0.000 -10.016 0.000) 10.016 1.870 ( 0.000 3.020 0.000) 3.020 1.939 ( 0.000 -3.742 0.000) 3.742 1.949 ( 0.000 -1.268 0.000) 1.268 1.976 ( 0.000 10.317 0.000) 10.317 2.076 ( 0.000 5.574 0.000) 5.574 2.255 ( 0.000 -2.623 0.000) 2.623 2.257 ( 0.000 0.964 0.000) 0.964 2.279 ( 0.000 -0.229 0.000) 0.229 2.352 ( 0.000 -5.739 0.000) 5.739 2.446 ( 0.000 -2.740 0.000) 2.740 2.554 ( 0.000 -6.496 0.000) 6.496 2.681 ( 0.000 -2.345 0.000) 2.345 2.682 ( 0.000 -2.538 0.000) 2.538 2.813 ( 0.000 4.548 0.000) 4.548 2.880 ( 0.000 2.285 0.000) 2.285 2.890 ( 0.000 1.653 0.000) 1.653 2.952 ( 0.000 6.447 0.000) 6.447 3.089 ( 0.000 1.736 0.000) 1.736 3.152 ( 0.000 -1.457 0.000) 1.457 3.222 ( 0.000 10.349 0.000) 10.349 3.234 ( 0.000 -4.920 0.000) 4.920 3.273 ( 0.000 -1.511 0.000) 1.511 3.286 ( 0.000 5.315 0.000) 5.315 3.439 ( 0.000 4.772 0.000) 4.772 3.453 ( 0.000 2.918 0.000) 2.918 3.946 ( 0.000 3.145 0.000) 3.145 4.003 ( 0.000 -0.529 0.000) 0.529 4.004 ( 0.000 7.101 0.000) 7.101 4.005 ( 0.000 4.150 0.000) 4.150 4.136 ( 0.000 3.322 0.000) 3.322 4.176 ( 0.000 -2.396 0.000) 2.396 4.251 ( 0.000 0.520 0.000) 0.520 4.259 ( 0.000 4.345 0.000) 4.345 4.273 ( 0.000 -2.283 0.000) 2.283 4.310 ( 0.000 -1.033 0.000) 1.033 4.321 ( 0.000 0.801 0.000) 0.801 4.347 ( 0.000 3.029 0.000) 3.029 4.427 ( 0.000 -0.943 0.000) 0.943 4.479 ( 0.000 1.841 0.000) 1.841 4.493 ( 0.000 -0.068 0.000) 0.068 4.504 ( 0.000 -0.443 0.000) 0.443 4.509 ( 0.000 0.873 0.000) 0.873 4.531 ( 0.000 4.836 0.000) 4.836 4.575 ( 0.000 4.033 0.000) 4.033 4.598 ( 0.000 1.437 0.000) 1.437 4.613 ( 0.000 2.892 0.000) 2.892 4.661 ( 0.000 -2.273 0.000) 2.273 4.705 ( 0.000 -1.834 0.000) 1.834 4.718 ( 0.000 -1.916 0.000) 1.916 4.844 ( 0.000 -0.970 0.000) 0.970 4.880 ( 0.000 -2.127 0.000) 2.127 4.911 ( 0.000 2.737 0.000) 2.737 4.928 ( 0.000 -1.095 0.000) 1.095 4.948 ( 0.000 0.975 0.000) 0.975 4.983 ( 0.000 0.570 0.000) 0.570 5.007 ( 0.000 -4.443 0.000) 4.443 5.013 ( 0.000 -0.584 0.000) 0.584 5.077 ( 0.000 -3.936 0.000) 3.936 5.168 ( 0.000 -1.360 0.000) 1.360 5.194 ( 0.000 -10.756 0.000) 10.756 5.282 ( 0.000 -5.211 0.000) 5.211 5.703 ( 0.000 -0.492 0.000) 0.492 5.726 ( 0.000 -0.510 0.000) 0.510 5.734 ( 0.000 -1.761 0.000) 1.761 5.768 ( 0.000 -2.765 0.000) 2.765 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 5.226 0.056 0.000) 5.226 0.712 ( 5.023 -3.221 0.000) 5.967 0.865 ( -6.319 -0.344 0.000) 6.328 0.946 ( -3.421 -2.074 0.000) 4.001 1.176 ( 0.358 -2.161 0.000) 2.191 1.202 ( 1.114 -1.797 0.000) 2.114 1.223 ( -1.281 -0.020 0.000) 1.281 1.249 ( -0.286 -0.820 0.000) 0.868 1.408 ( -1.326 5.184 0.000) 5.351 1.429 ( -1.752 2.015 0.000) 2.670 1.456 ( -0.132 1.199 0.000) 1.206 1.469 ( 0.041 5.852 0.000) 5.852 1.503 ( 1.384 2.602 0.000) 2.947 1.561 ( 1.057 2.348 0.000) 2.575 1.678 ( 2.307 1.590 0.000) 2.802 1.712 ( 0.808 -0.694 0.000) 1.065 1.728 ( -0.117 3.857 0.000) 3.858 1.770 ( 4.475 0.583 0.000) 4.513 1.776 ( -5.320 1.326 0.000) 5.483 1.901 ( 0.742 -4.670 0.000) 4.728 1.908 ( 0.807 -1.969 0.000) 2.128 1.971 ( -0.648 9.736 0.000) 9.757 1.977 ( 1.146 -2.086 0.000) 2.381 2.092 ( 0.468 4.233 0.000) 4.258 2.163 ( -6.966 0.717 0.000) 7.002 2.202 ( -5.641 -1.370 0.000) 5.805 2.318 ( 4.931 -4.426 0.000) 6.626 2.386 ( 1.516 -6.033 0.000) 6.220 2.471 ( 2.547 -2.393 0.000) 3.495 2.546 ( -0.286 -5.274 0.000) 5.281 2.635 ( -3.602 -2.130 0.000) 4.184 2.652 ( -3.294 -3.351 0.000) 4.699 2.833 ( 1.390 3.795 0.000) 4.042 2.879 ( -0.865 1.646 0.000) 1.859 2.908 ( 2.177 2.048 0.000) 2.989 2.959 ( 0.114 3.790 0.000) 3.792 3.141 ( 4.250 2.959 0.000) 5.179 3.178 ( 2.402 1.269 0.000) 2.716 3.230 ( 0.665 8.496 0.000) 8.522 3.266 ( -0.447 2.431 0.000) 2.472 3.335 ( 6.708 0.483 0.000) 6.726 3.348 ( 5.831 0.246 0.000) 5.836 3.458 ( 1.817 4.908 0.000) 5.234 3.461 ( 0.978 3.294 0.000) 3.436 3.898 ( -3.106 3.064 0.000) 4.363 3.959 ( -3.093 4.560 0.000) 5.510 4.000 ( -2.271 2.755 0.000) 3.570 4.019 ( -0.255 -1.822 0.000) 1.840 4.127 ( -4.925 2.178 0.000) 5.385 4.134 ( -0.483 3.530 0.000) 3.563 4.161 ( -5.970 4.486 0.000) 7.468 4.186 ( -2.194 -0.742 0.000) 2.317 4.269 ( -0.967 -0.420 0.000) 1.054 4.281 ( -1.800 0.415 0.000) 1.847 4.316 ( -1.304 -1.394 0.000) 1.909 4.339 ( 0.324 -1.652 0.000) 1.683 4.422 ( 0.312 1.009 0.000) 1.056 4.482 ( -0.829 0.732 0.000) 1.106 4.493 ( 0.971 2.141 0.000) 2.351 4.521 ( 0.828 -0.201 0.000) 0.852 4.533 ( 1.509 0.941 0.000) 1.779 4.553 ( -0.883 3.995 0.000) 4.091 4.563 ( -0.323 2.097 0.000) 2.122 4.604 ( 1.263 2.049 0.000) 2.406 4.634 ( 1.448 -0.386 0.000) 1.498 4.704 ( 2.220 -1.528 0.000) 2.695 4.738 ( 0.359 -0.649 0.000) 0.742 4.747 ( 5.640 1.049 0.000) 5.737 4.839 ( -0.124 0.323 0.000) 0.346 4.844 ( -2.143 0.069 0.000) 2.144 4.910 ( 1.009 -1.711 0.000) 1.986 4.925 ( -3.496 -1.152 0.000) 3.681 4.956 ( 0.855 -0.075 0.000) 0.858 4.966 ( -1.668 -1.916 0.000) 2.541 4.999 ( -1.309 -0.059 0.000) 1.310 5.011 ( 0.468 -3.424 0.000) 3.456 5.094 ( 2.912 -2.237 0.000) 3.672 5.181 ( 1.071 -2.431 0.000) 2.656 5.220 ( 1.443 -8.457 0.000) 8.579 5.259 ( -2.039 -5.117 0.000) 5.509 5.706 ( 0.229 -0.448 0.000) 0.503 5.721 ( -0.409 -0.435 0.000) 0.597 5.740 ( 0.585 -1.904 0.000) 1.992 5.765 ( -0.330 -2.636 0.000) 2.657 ======================= Grid point 27 (18/42) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -7.516 0.175 0.000) 7.518 0.719 ( 7.516 0.175 0.000) 7.518 0.838 ( -6.498 -2.655 0.000) 7.019 0.838 ( 6.498 -2.655 0.000) 7.019 1.193 ( -1.400 -0.440 0.000) 1.467 1.193 ( 1.400 -0.440 0.000) 1.467 1.231 ( -1.384 -1.629 0.000) 2.137 1.231 ( 1.384 -1.629 0.000) 2.137 1.394 ( -0.603 3.449 0.000) 3.501 1.394 ( 0.603 3.449 0.000) 3.501 1.475 ( -0.499 3.606 0.000) 3.640 1.475 ( 0.499 3.606 0.000) 3.640 1.544 ( -2.124 1.065 0.000) 2.376 1.544 ( 2.124 1.065 0.000) 2.376 1.685 ( -1.230 6.523 0.000) 6.638 1.685 ( 1.230 6.523 0.000) 6.638 1.738 ( -0.773 0.095 0.000) 0.779 1.738 ( 0.773 0.095 0.000) 0.779 1.879 ( -4.291 -3.838 0.000) 5.757 1.879 ( 4.291 -3.838 0.000) 5.757 1.939 ( -2.414 3.456 0.000) 4.216 1.939 ( 2.414 3.456 0.000) 4.216 2.036 ( -4.965 -0.502 0.000) 4.990 2.036 ( 4.965 -0.502 0.000) 4.990 2.107 ( -2.386 1.723 0.000) 2.943 2.107 ( 2.386 1.723 0.000) 2.943 2.393 ( -1.438 -6.953 0.000) 7.100 2.393 ( 1.438 -6.953 0.000) 7.100 2.547 ( -4.552 -2.069 0.000) 5.000 2.547 ( 4.552 -2.069 0.000) 5.000 2.574 ( -3.393 -3.408 0.000) 4.809 2.574 ( 3.393 -3.408 0.000) 4.809 2.859 ( -1.120 2.357 0.000) 2.610 2.859 ( 1.120 2.357 0.000) 2.610 2.946 ( -1.355 1.474 0.000) 2.003 2.946 ( 1.355 1.474 0.000) 2.003 3.208 ( -0.931 3.618 0.000) 3.735 3.208 ( 0.931 3.618 0.000) 3.735 3.245 ( -1.082 6.450 0.000) 6.541 3.245 ( 1.082 6.451 0.000) 6.541 3.426 ( -0.092 1.401 0.000) 1.404 3.426 ( 0.092 1.401 0.000) 1.404 3.487 ( -0.283 4.521 0.000) 4.530 3.487 ( 0.283 4.521 0.000) 4.530 3.886 ( -3.132 1.771 0.000) 3.598 3.886 ( 3.132 1.771 0.000) 3.598 3.961 ( -2.285 -0.637 0.000) 2.372 3.961 ( 2.285 -0.637 0.000) 2.372 4.091 ( -0.725 4.871 0.000) 4.924 4.091 ( 0.725 4.871 0.000) 4.924 4.151 ( -1.395 1.492 0.000) 2.042 4.151 ( 1.395 1.492 0.000) 2.042 4.257 ( -0.361 -0.038 0.000) 0.363 4.257 ( 0.361 -0.038 0.000) 0.363 4.320 ( -1.192 -2.986 0.000) 3.215 4.320 ( 1.192 -2.986 0.000) 3.215 4.453 ( -1.958 1.430 0.000) 2.425 4.453 ( 1.958 1.430 0.000) 2.425 4.519 ( -1.492 2.185 0.000) 2.646 4.519 ( 1.492 2.185 0.000) 2.646 4.539 ( -0.490 1.605 0.000) 1.678 4.539 ( 0.490 1.605 0.000) 1.678 4.587 ( -2.106 1.535 0.000) 2.606 4.587 ( 2.106 1.535 0.000) 2.606 4.683 ( -3.622 -0.116 0.000) 3.624 4.683 ( 3.622 -0.116 0.000) 3.624 4.804 ( -5.447 -2.825 0.000) 6.136 4.804 ( 5.447 -2.825 0.000) 6.136 4.830 ( -0.750 1.817 0.000) 1.966 4.830 ( 0.750 1.817 0.000) 1.966 4.884 ( -3.471 -0.612 0.000) 3.524 4.884 ( 3.471 -0.612 0.000) 3.524 4.956 ( -0.224 -0.444 0.000) 0.497 4.956 ( 0.224 -0.444 0.000) 0.497 5.001 ( -1.137 -2.435 0.000) 2.687 5.001 ( 1.137 -2.435 0.000) 2.687 5.168 ( -3.237 -2.103 0.000) 3.860 5.168 ( 3.237 -2.103 0.000) 3.860 5.232 ( -0.033 -6.508 0.000) 6.508 5.232 ( 0.033 -6.508 0.000) 6.508 5.712 ( -0.419 -0.384 0.000) 0.568 5.712 ( 0.419 -0.384 0.000) 0.568 5.754 ( -0.698 -2.272 0.000) 2.377 5.754 ( 0.698 -2.272 0.000) 2.377 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 -4.069 0.000) 4.069 0.572 ( 0.000 4.069 0.000) 4.069 0.946 ( 0.000 -0.203 0.000) 0.203 0.946 ( 0.000 0.203 0.000) 0.203 1.147 ( 0.000 -1.370 0.000) 1.370 1.147 ( 0.000 1.370 0.000) 1.370 1.241 ( 0.000 -0.402 0.000) 0.402 1.241 ( 0.000 0.402 0.000) 0.402 1.488 ( 0.000 -1.858 0.000) 1.858 1.488 ( 0.000 1.858 0.000) 1.858 1.528 ( 0.000 -1.123 0.000) 1.123 1.528 ( 0.000 1.123 0.000) 1.123 1.530 ( 0.000 -1.571 0.000) 1.571 1.530 ( 0.000 1.571 0.000) 1.571 1.632 ( 0.000 -8.486 0.000) 8.486 1.632 ( 0.000 8.486 0.000) 8.486 1.755 ( 0.000 -0.398 0.000) 0.398 1.755 ( 0.000 0.398 0.000) 0.398 1.840 ( 0.000 -4.679 0.000) 4.679 1.840 ( 0.000 4.679 0.000) 4.679 1.918 ( 0.000 -1.758 0.000) 1.758 1.918 ( 0.000 1.758 0.000) 1.758 2.185 ( 0.000 -9.208 0.000) 9.208 2.185 ( 0.000 9.208 0.000) 9.208 2.197 ( 0.000 -3.983 0.000) 3.983 2.197 ( 0.000 3.983 0.000) 3.983 2.280 ( 0.000 -0.138 0.000) 0.138 2.280 ( 0.000 0.138 0.000) 0.138 2.442 ( 0.000 -3.162 0.000) 3.162 2.442 ( 0.000 3.162 0.000) 3.162 2.640 ( 0.000 -0.334 0.000) 0.334 2.640 ( 0.000 0.334 0.000) 0.334 2.881 ( 0.000 -1.781 0.000) 1.781 2.881 ( 0.000 1.781 0.000) 1.781 2.937 ( 0.000 -3.291 0.000) 3.291 2.937 ( 0.000 3.291 0.000) 3.291 3.147 ( 0.000 -3.673 0.000) 3.673 3.147 ( 0.000 3.673 0.000) 3.673 3.205 ( 0.000 -4.438 0.000) 4.438 3.205 ( 0.000 4.438 0.000) 4.438 3.419 ( 0.000 -5.423 0.000) 5.423 3.419 ( 0.000 5.423 0.000) 5.423 3.427 ( 0.000 -6.329 0.000) 6.329 3.427 ( 0.000 6.329 0.000) 6.329 3.987 ( 0.000 -1.032 0.000) 1.032 3.987 ( 0.000 1.032 0.000) 1.032 4.072 ( 0.000 -1.970 0.000) 1.970 4.072 ( 0.000 1.970 0.000) 1.970 4.211 ( 0.000 -3.550 0.000) 3.550 4.211 ( 0.000 3.550 0.000) 3.550 4.220 ( 0.000 -7.115 0.000) 7.115 4.220 ( 0.000 7.115 0.000) 7.115 4.281 ( 0.000 -1.975 0.000) 1.975 4.281 ( 0.000 1.975 0.000) 1.975 4.344 ( 0.000 -3.065 0.000) 3.065 4.344 ( 0.000 3.065 0.000) 3.065 4.475 ( 0.000 -2.760 0.000) 2.760 4.475 ( 0.000 2.760 0.000) 2.760 4.503 ( 0.000 -1.091 0.000) 1.091 4.503 ( 0.000 1.091 0.000) 1.091 4.571 ( 0.000 -5.478 0.000) 5.478 4.571 ( 0.000 5.478 0.000) 5.478 4.602 ( 0.000 -1.510 0.000) 1.510 4.602 ( 0.000 1.510 0.000) 1.510 4.665 ( 0.000 -2.093 0.000) 2.093 4.665 ( 0.000 2.093 0.000) 2.093 4.666 ( 0.000 -3.904 0.000) 3.904 4.666 ( 0.000 3.904 0.000) 3.904 4.832 ( 0.000 -1.080 0.000) 1.080 4.832 ( 0.000 1.080 0.000) 1.080 4.933 ( 0.000 -1.849 0.000) 1.849 4.933 ( 0.000 1.849 0.000) 1.849 4.984 ( 0.000 -1.963 0.000) 1.963 4.984 ( 0.000 1.963 0.000) 1.963 4.989 ( 0.000 -2.871 0.000) 2.871 4.989 ( 0.000 2.871 0.000) 2.871 5.027 ( 0.000 -1.523 0.000) 1.523 5.027 ( 0.000 1.523 0.000) 1.523 5.191 ( 0.000 -3.212 0.000) 3.212 5.191 ( 0.000 3.212 0.000) 3.212 5.707 ( 0.000 -0.787 0.000) 0.787 5.707 ( 0.000 0.787 0.000) 0.787 5.730 ( 0.000 -0.946 0.000) 0.946 5.730 ( 0.000 0.946 0.000) 0.946 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 5.371 -3.922 0.000) 6.651 0.630 ( 5.371 3.922 0.000) 6.651 0.891 ( -4.918 -2.569 0.000) 5.548 0.891 ( -4.918 2.569 0.000) 5.548 1.164 ( 1.463 -1.108 0.000) 1.835 1.164 ( 1.463 1.108 0.000) 1.835 1.229 ( -1.114 -0.793 0.000) 1.367 1.229 ( -1.114 0.793 0.000) 1.367 1.456 ( -1.119 -0.644 0.000) 1.291 1.456 ( -1.119 0.644 0.000) 1.291 1.508 ( -2.152 -3.394 0.000) 4.018 1.508 ( -2.152 3.394 0.000) 4.018 1.589 ( 3.772 -4.958 0.000) 6.230 1.589 ( 3.772 4.958 0.000) 6.230 1.645 ( 0.881 -8.054 0.000) 8.102 1.645 ( 0.881 8.054 0.000) 8.102 1.768 ( 1.311 -1.781 0.000) 2.211 1.768 ( 1.311 1.781 0.000) 2.211 1.842 ( -0.468 -4.837 0.000) 4.859 1.842 ( -0.468 4.837 0.000) 4.859 1.911 ( 1.019 -3.422 0.000) 3.571 1.911 ( 1.019 3.422 0.000) 3.571 2.143 ( -5.744 -4.222 0.000) 7.129 2.143 ( -5.744 4.222 0.000) 7.129 2.219 ( 1.327 -5.750 0.000) 5.901 2.219 ( 1.327 5.750 0.000) 5.901 2.236 ( -1.403 -6.168 0.000) 6.326 2.236 ( -1.403 6.168 0.000) 6.326 2.461 ( 2.061 -2.008 0.000) 2.878 2.461 ( 2.061 2.008 0.000) 2.878 2.605 ( -3.104 -0.451 0.000) 3.137 2.605 ( -3.104 0.451 0.000) 3.137 2.896 ( 0.884 -2.168 0.000) 2.341 2.896 ( 0.884 2.168 0.000) 2.341 2.926 ( -0.820 -3.189 0.000) 3.292 2.926 ( -0.820 3.189 0.000) 3.292 3.221 ( 5.489 -4.089 0.000) 6.845 3.221 ( 5.489 4.089 0.000) 6.845 3.254 ( 3.369 -3.979 0.000) 5.214 3.254 ( 3.369 3.979 0.000) 5.214 3.438 ( 2.227 -4.918 0.000) 5.399 3.438 ( 2.227 4.918 0.000) 5.399 3.453 ( 2.590 -5.564 0.000) 6.138 3.453 ( 2.590 5.564 0.000) 6.138 3.964 ( -2.361 -3.126 0.000) 3.918 3.964 ( -2.361 3.126 0.000) 3.918 4.022 ( -4.997 -1.224 0.000) 5.144 4.022 ( -4.997 1.224 0.000) 5.144 4.175 ( -1.809 -1.896 0.000) 2.621 4.175 ( -1.809 1.896 0.000) 2.621 4.214 ( -0.354 -3.667 0.000) 3.684 4.214 ( -0.354 3.667 0.000) 3.684 4.262 ( -4.515 -4.079 0.000) 6.085 4.262 ( -4.515 4.079 0.000) 6.085 4.294 ( -0.745 -1.515 0.000) 1.689 4.294 ( -0.745 1.515 0.000) 1.689 4.471 ( 0.639 -3.360 0.000) 3.420 4.471 ( 0.639 3.360 0.000) 3.420 4.507 ( 0.148 -1.325 0.000) 1.333 4.507 ( 0.148 1.325 0.000) 1.333 4.568 ( 0.392 -1.865 0.000) 1.906 4.568 ( 0.392 1.865 0.000) 1.906 4.622 ( 0.333 -1.064 0.000) 1.115 4.622 ( 0.333 1.064 0.000) 1.115 4.653 ( 0.583 -2.995 0.000) 3.052 4.653 ( 0.583 2.995 0.000) 3.052 4.751 ( 4.929 -1.339 0.000) 5.107 4.751 ( 4.929 1.339 0.000) 5.107 4.861 ( -4.804 -2.755 0.000) 5.538 4.861 ( -4.804 2.755 0.000) 5.538 4.862 ( 1.849 -2.270 0.000) 2.927 4.862 ( 1.849 2.270 0.000) 2.927 4.964 ( -0.426 -1.820 0.000) 1.869 4.964 ( -0.426 1.820 0.000) 1.869 4.979 ( -0.612 -1.631 0.000) 1.742 4.979 ( -0.612 1.631 0.000) 1.742 5.097 ( 3.432 -3.085 0.000) 4.615 5.097 ( 3.432 3.085 0.000) 4.615 5.179 ( -1.117 -2.290 0.000) 2.548 5.179 ( -1.117 2.290 0.000) 2.548 5.711 ( 0.348 -0.890 0.000) 0.955 5.711 ( 0.348 0.890 0.000) 0.955 5.727 ( -0.268 -1.031 0.000) 1.065 5.727 ( -0.268 1.031 0.000) 1.065 ======================= Grid point 34 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -7.089 -3.677 0.000) 7.986 0.764 ( 7.089 -3.677 0.000) 7.986 0.764 ( -7.089 3.677 0.000) 7.986 0.764 ( 7.089 3.677 0.000) 7.986 1.199 ( -1.785 -1.125 0.000) 2.110 1.199 ( 1.785 -1.125 0.000) 2.110 1.199 ( -1.785 1.125 0.000) 2.110 1.199 ( 1.785 1.125 0.000) 2.110 1.461 ( -1.676 -2.848 0.000) 3.305 1.461 ( 1.676 -2.848 0.000) 3.305 1.461 ( -1.676 2.848 0.000) 3.305 1.461 ( 1.676 2.848 0.000) 3.305 1.645 ( -1.303 -6.637 0.000) 6.764 1.645 ( 1.303 -6.637 0.000) 6.764 1.645 ( -1.303 6.637 0.000) 6.764 1.645 ( 1.303 6.637 0.000) 6.764 1.807 ( -2.331 -4.708 0.000) 5.253 1.807 ( 2.331 -4.708 0.000) 5.253 1.807 ( -2.331 4.708 0.000) 5.253 1.807 ( 2.331 4.708 0.000) 5.253 1.997 ( -6.770 -2.863 0.000) 7.351 1.997 ( -6.770 2.863 0.000) 7.351 1.997 ( 6.770 -2.863 0.000) 7.351 1.997 ( 6.770 2.863 0.000) 7.351 2.231 ( -0.017 -8.057 0.000) 8.057 2.231 ( 0.017 -8.057 0.000) 8.057 2.231 ( -0.017 8.057 0.000) 8.057 2.231 ( 0.017 8.057 0.000) 8.057 2.527 ( -4.100 -0.621 0.000) 4.147 2.527 ( -4.100 0.621 0.000) 4.147 2.527 ( 4.100 -0.621 0.000) 4.147 2.527 ( 4.100 0.621 0.000) 4.147 2.910 ( -0.667 -2.784 0.000) 2.862 2.910 ( 0.667 -2.784 0.000) 2.862 2.910 ( -0.667 2.784 0.000) 2.862 2.910 ( 0.667 2.784 0.000) 2.862 3.288 ( -0.532 -2.639 0.000) 2.692 3.288 ( 0.532 -2.639 0.000) 2.692 3.288 ( -0.532 2.639 0.000) 2.692 3.288 ( 0.532 2.639 0.000) 2.692 3.491 ( -0.820 -3.643 0.000) 3.734 3.491 ( 0.820 -3.643 0.000) 3.734 3.491 ( -0.820 3.643 0.000) 3.734 3.491 ( 0.820 3.643 0.000) 3.734 3.932 ( -1.436 -2.158 0.000) 2.592 3.932 ( 1.436 -2.158 0.000) 2.592 3.932 ( -1.436 2.158 0.000) 2.592 3.932 ( 1.436 2.158 0.000) 2.592 4.171 ( -1.377 -1.681 0.000) 2.173 4.171 ( 1.377 -1.681 0.000) 2.173 4.171 ( -1.377 1.681 0.000) 2.173 4.171 ( 1.377 1.681 0.000) 2.173 4.259 ( -1.811 -1.938 0.000) 2.652 4.259 ( 1.811 -1.938 0.000) 2.652 4.259 ( -1.811 1.938 0.000) 2.652 4.259 ( 1.811 1.938 0.000) 2.652 4.497 ( -1.222 -2.538 0.000) 2.817 4.497 ( 1.222 -2.538 0.000) 2.817 4.497 ( -1.222 2.538 0.000) 2.817 4.497 ( 1.222 2.538 0.000) 2.817 4.592 ( -1.842 -1.448 0.000) 2.343 4.592 ( 1.842 -1.448 0.000) 2.343 4.592 ( -1.842 1.448 0.000) 2.343 4.592 ( 1.842 1.448 0.000) 2.343 4.721 ( -4.761 -4.010 0.000) 6.224 4.721 ( 4.761 -4.010 0.000) 6.224 4.721 ( -4.761 4.010 0.000) 6.224 4.721 ( 4.761 4.010 0.000) 6.224 4.867 ( -1.925 -1.368 0.000) 2.362 4.867 ( 1.925 -1.368 0.000) 2.362 4.867 ( -1.925 1.368 0.000) 2.362 4.867 ( 1.925 1.368 0.000) 2.362 4.963 ( -0.511 -1.215 0.000) 1.318 4.963 ( 0.511 -1.215 0.000) 1.318 4.963 ( -0.511 1.215 0.000) 1.318 4.963 ( 0.511 1.215 0.000) 1.318 5.149 ( -1.819 -1.176 0.000) 2.166 5.149 ( 1.819 -1.176 0.000) 2.166 5.149 ( -1.819 1.176 0.000) 2.166 5.149 ( 1.819 1.176 0.000) 2.166 5.720 ( -0.444 -1.042 0.000) 1.133 5.720 ( 0.444 -1.042 0.000) 1.133 5.720 ( -0.444 1.042 0.000) 1.133 5.720 ( 0.444 1.042 0.000) 1.133 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 0.000 0.000 14.664) 14.664 0.451 ( 0.000 0.000 17.166) 17.166 0.630 ( 0.000 0.000 -7.730) 7.730 0.702 ( 0.000 0.000 -4.139) 4.139 0.753 ( 0.000 0.000 25.478) 25.478 0.806 ( 0.000 0.000 2.405) 2.405 0.869 ( 0.000 0.000 -2.030) 2.030 0.892 ( 0.000 0.000 8.056) 8.056 0.984 ( 0.000 0.000 3.557) 3.557 1.019 ( 0.000 0.000 2.683) 2.683 1.076 ( 0.000 0.000 -1.311) 1.311 1.076 ( 0.000 0.000 7.227) 7.227 1.111 ( 0.000 0.000 4.004) 4.004 1.115 ( 0.000 0.000 0.356) 0.356 1.166 ( 0.000 0.000 -6.758) 6.758 1.215 ( 0.000 0.000 -4.688) 4.688 1.263 ( 0.000 0.000 -4.558) 4.558 1.283 ( 0.000 0.000 -0.513) 0.513 1.335 ( 0.000 0.000 0.685) 0.685 1.528 ( 0.000 0.000 -7.869) 7.869 1.600 ( 0.000 0.000 3.454) 3.454 1.627 ( 0.000 0.000 1.064) 1.064 1.705 ( 0.000 0.000 -11.637) 11.637 1.717 ( 0.000 0.000 -0.262) 0.262 1.726 ( 0.000 0.000 -0.745) 0.745 1.778 ( 0.000 0.000 -8.043) 8.043 2.092 ( 0.000 0.000 -2.107) 2.107 2.195 ( 0.000 0.000 -8.104) 8.104 2.453 ( 0.000 0.000 1.693) 1.693 2.474 ( 0.000 0.000 -0.574) 0.574 2.540 ( 0.000 0.000 1.836) 1.836 2.585 ( 0.000 0.000 -0.107) 0.107 2.684 ( 0.000 0.000 -1.887) 1.887 2.767 ( 0.000 0.000 -5.625) 5.625 2.832 ( 0.000 0.000 4.258) 4.258 2.912 ( 0.000 0.000 -1.494) 1.494 2.995 ( 0.000 0.000 9.609) 9.609 3.029 ( 0.000 0.000 10.258) 10.258 3.103 ( 0.000 0.000 2.162) 2.162 3.161 ( 0.000 0.000 -5.087) 5.087 3.554 ( 0.000 0.000 1.072) 1.072 3.567 ( 0.000 0.000 3.999) 3.999 3.588 ( 0.000 0.000 -1.788) 1.788 3.624 ( 0.000 0.000 0.469) 0.469 3.631 ( 0.000 0.000 -0.017) 0.017 3.739 ( 0.000 0.000 -8.659) 8.659 3.896 ( 0.000 0.000 0.541) 0.541 3.905 ( 0.000 0.000 -0.414) 0.414 3.943 ( 0.000 0.000 0.432) 0.432 3.961 ( 0.000 0.000 -0.838) 0.838 3.981 ( 0.000 0.000 1.236) 1.236 4.001 ( 0.000 0.000 -0.774) 0.774 4.090 ( 0.000 0.000 1.501) 1.501 4.117 ( 0.000 0.000 2.041) 2.041 4.125 ( 0.000 0.000 -1.301) 1.301 4.144 ( 0.000 0.000 1.433) 1.433 4.176 ( 0.000 0.000 -1.133) 1.133 4.194 ( 0.000 0.000 -4.401) 4.401 4.267 ( 0.000 0.000 2.082) 2.082 4.312 ( 0.000 0.000 -1.349) 1.349 4.319 ( 0.000 0.000 -0.071) 0.071 4.325 ( 0.000 0.000 -0.665) 0.665 4.354 ( 0.000 0.000 2.350) 2.350 4.376 ( 0.000 0.000 0.799) 0.799 4.385 ( 0.000 0.000 -0.065) 0.065 4.418 ( 0.000 0.000 -2.490) 2.490 4.542 ( 0.000 0.000 6.849) 6.849 4.660 ( 0.000 0.000 -3.309) 3.309 4.751 ( 0.000 0.000 2.436) 2.436 4.810 ( 0.000 0.000 -2.379) 2.379 4.855 ( 0.000 0.000 0.298) 0.298 4.872 ( 0.000 0.000 -1.256) 1.256 5.157 ( 0.000 0.000 -0.828) 0.828 5.163 ( 0.000 0.000 -1.158) 1.158 5.286 ( 0.000 0.000 1.411) 1.411 5.334 ( 0.000 0.000 -2.509) 2.509 5.364 ( 0.000 0.000 4.676) 4.676 5.405 ( 0.000 0.000 0.216) 0.216 5.612 ( 0.000 0.000 0.275) 0.275 5.671 ( 0.000 0.000 -3.834) 3.834 6.006 ( 0.000 0.000 4.185) 4.185 6.102 ( 0.000 0.000 -3.379) 3.379 6.290 ( 0.000 0.000 6.029) 6.029 6.421 ( 0.000 0.000 -4.710) 4.710 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 5.541 0.000 13.358) 14.462 0.552 ( 13.863 0.000 9.161) 16.616 0.699 ( -1.059 0.000 -0.553) 1.195 0.728 ( 7.022 0.000 0.085) 7.023 0.802 ( 0.141 0.000 0.572) 0.589 0.851 ( 7.038 0.000 15.730) 17.232 0.858 ( -1.153 0.000 -2.192) 2.477 0.924 ( -2.887 0.000 10.154) 10.556 1.002 ( 6.348 0.000 3.480) 7.239 1.027 ( 0.798 0.000 2.776) 2.888 1.091 ( -0.124 0.000 6.751) 6.752 1.095 ( -1.877 0.000 2.099) 2.816 1.165 ( 0.226 0.000 -7.686) 7.689 1.190 ( 6.370 0.000 3.064) 7.069 1.202 ( -1.081 0.000 -5.455) 5.561 1.266 ( 6.134 0.000 0.582) 6.162 1.296 ( 11.918 0.000 -13.725) 18.177 1.333 ( 0.463 0.000 2.242) 2.289 1.453 ( 7.937 0.000 -2.857) 8.436 1.530 ( -0.149 0.000 -1.929) 1.934 1.609 ( 0.752 0.000 3.177) 3.265 1.629 ( 0.062 0.000 1.428) 1.429 1.716 ( -5.391 0.000 -7.949) 9.605 1.717 ( 0.017 0.000 -0.416) 0.416 1.724 ( -0.175 0.000 -0.776) 0.796 1.755 ( 4.309 0.000 -16.391) 16.948 1.935 ( -13.950 0.000 1.703) 14.054 2.136 ( -8.050 0.000 -12.927) 15.228 2.371 ( -2.820 0.000 -0.083) 2.821 2.416 ( -2.924 0.000 -3.759) 4.763 2.481 ( -3.821 0.000 1.274) 4.028 2.550 ( -4.336 0.000 -4.501) 6.250 2.649 ( 0.144 0.000 3.297) 3.300 2.751 ( -2.783 0.000 -2.228) 3.565 2.831 ( -0.163 0.000 -0.525) 0.550 2.867 ( -2.337 0.000 -0.517) 2.393 3.011 ( 1.885 0.000 10.843) 11.006 3.087 ( -0.088 0.000 9.383) 9.384 3.147 ( 5.505 0.000 3.469) 6.507 3.248 ( 4.341 0.000 -3.750) 5.736 3.563 ( 0.841 0.000 0.991) 1.300 3.578 ( 1.754 0.000 0.847) 1.948 3.594 ( 0.435 0.000 -1.532) 1.592 3.613 ( -0.967 0.000 0.575) 1.125 3.625 ( -0.594 0.000 -0.291) 0.662 3.648 ( -4.428 0.000 -2.257) 4.970 3.892 ( -4.371 0.000 4.399) 6.201 3.904 ( 0.723 0.000 0.285) 0.777 3.911 ( 0.613 0.000 -0.313) 0.689 3.936 ( -0.594 0.000 0.411) 0.723 3.952 ( -0.828 0.000 -0.644) 1.049 3.966 ( -3.649 0.000 -2.360) 4.346 4.098 ( 0.764 0.000 1.465) 1.652 4.129 ( -0.020 0.000 -0.246) 0.247 4.142 ( 0.120 0.000 0.395) 0.413 4.170 ( -0.574 0.000 -1.147) 1.282 4.200 ( 2.113 0.000 0.702) 2.227 4.256 ( -0.431 0.000 -2.539) 2.576 4.283 ( 3.927 0.000 0.892) 4.027 4.304 ( 1.844 0.000 0.572) 1.931 4.321 ( 0.199 0.000 -0.129) 0.237 4.326 ( 0.047 0.000 -0.576) 0.577 4.376 ( 0.038 0.000 0.672) 0.673 4.383 ( -0.208 0.000 0.037) 0.211 4.429 ( 6.216 0.000 -1.386) 6.369 4.440 ( 3.426 0.000 -1.652) 3.803 4.580 ( 2.691 0.000 6.473) 7.010 4.692 ( 1.548 0.000 -1.919) 2.466 4.713 ( -0.652 0.000 0.499) 0.821 4.762 ( -3.503 0.000 -3.441) 4.910 4.843 ( -0.795 0.000 3.968) 4.047 4.901 ( 0.294 0.000 -0.674) 0.735 5.105 ( -2.654 0.000 0.069) 2.655 5.131 ( -2.531 0.000 -1.499) 2.941 5.210 ( -4.740 0.000 0.674) 4.788 5.234 ( -4.081 0.000 -0.393) 4.100 5.470 ( 5.168 0.000 2.620) 5.794 5.491 ( 4.706 0.000 0.637) 4.749 5.619 ( -0.600 0.000 -1.567) 1.678 5.645 ( -2.121 0.000 -3.150) 3.798 6.042 ( 3.280 0.000 2.846) 4.343 6.118 ( 1.636 0.000 -2.819) 3.259 6.245 ( -3.713 0.000 3.219) 4.914 6.277 ( -8.934 0.000 2.326) 9.231 ======================= Grid point 67 (24/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -5.175 0.000 6.867) 8.598 0.634 ( 5.175 0.000 6.867) 8.598 0.774 ( -6.885 0.000 7.101) 9.891 0.774 ( 6.885 0.000 7.101) 9.891 0.825 ( -1.797 0.000 -2.126) 2.784 0.825 ( 1.797 0.000 -2.126) 2.784 0.886 ( -2.733 0.000 9.096) 9.497 0.886 ( 2.733 0.000 9.096) 9.497 1.053 ( -1.823 0.000 2.889) 3.416 1.053 ( 1.823 0.000 2.889) 3.416 1.117 ( -1.166 0.000 2.173) 2.466 1.117 ( 1.166 0.000 2.173) 2.466 1.179 ( -1.044 0.000 -6.969) 7.046 1.179 ( 1.044 0.000 -6.969) 7.046 1.309 ( -4.642 0.000 4.146) 6.224 1.309 ( 4.642 0.000 4.146) 6.224 1.428 ( -7.644 0.000 0.899) 7.697 1.428 ( 7.644 0.000 0.899) 7.697 1.513 ( -10.852 0.000 -3.349) 11.357 1.513 ( 10.852 0.000 -3.349) 11.357 1.624 ( -0.616 0.000 2.375) 2.454 1.624 ( 0.616 0.000 2.375) 2.454 1.648 ( -9.056 0.000 -1.873) 9.248 1.648 ( 9.056 0.000 -1.873) 9.248 1.720 ( -0.222 0.000 -0.717) 0.750 1.720 ( 0.222 0.000 -0.717) 0.750 1.922 ( -9.774 0.000 -18.028) 20.507 1.922 ( 9.774 0.000 -18.028) 20.507 2.382 ( -2.007 0.000 -3.389) 3.939 2.382 ( 2.007 0.000 -3.389) 3.939 2.456 ( -3.119 0.000 -3.496) 4.685 2.456 ( 3.119 0.000 -3.496) 4.685 2.687 ( -2.914 0.000 1.541) 3.297 2.687 ( 2.914 0.000 1.541) 3.297 2.833 ( -0.895 0.000 -0.763) 1.176 2.833 ( 0.895 0.000 -0.763) 1.176 3.054 ( -2.225 0.000 10.657) 10.887 3.054 ( 2.225 0.000 10.657) 10.887 3.252 ( -3.527 0.000 0.678) 3.591 3.252 ( 3.527 0.000 0.678) 3.591 3.585 ( -1.247 0.000 0.669) 1.415 3.585 ( 1.247 0.000 0.669) 1.415 3.610 ( -0.721 0.000 -0.796) 1.074 3.610 ( 0.721 0.000 -0.796) 1.074 3.612 ( -1.584 0.000 1.842) 2.429 3.612 ( 1.584 0.000 1.842) 2.429 3.876 ( -3.493 0.000 -2.141) 4.097 3.876 ( 3.493 0.000 -2.141) 4.097 3.920 ( -0.651 0.000 -0.064) 0.654 3.920 ( 0.651 0.000 -0.064) 0.654 3.932 ( -0.971 0.000 -0.058) 0.973 3.932 ( 0.971 0.000 -0.058) 0.973 4.116 ( -0.923 0.000 1.304) 1.597 4.116 ( 0.923 0.000 1.304) 1.597 4.155 ( -0.858 0.000 -1.083) 1.382 4.155 ( 0.858 0.000 -1.083) 1.382 4.226 ( -1.227 0.000 1.096) 1.645 4.226 ( 1.227 0.000 1.096) 1.645 4.325 ( -0.132 0.000 -0.331) 0.356 4.325 ( 0.132 0.000 -0.331) 0.356 4.330 ( -0.378 0.000 -0.325) 0.498 4.330 ( 0.378 0.000 -0.325) 0.498 4.378 ( -0.196 0.000 0.336) 0.389 4.378 ( 0.196 0.000 0.336) 0.389 4.515 ( -2.645 0.000 0.305) 2.663 4.515 ( 2.645 0.000 0.305) 2.663 4.639 ( -5.570 0.000 -0.607) 5.603 4.639 ( 5.570 0.000 -0.607) 5.603 4.741 ( -2.532 0.000 0.188) 2.539 4.741 ( 2.532 0.000 0.188) 2.539 4.849 ( -3.604 0.000 -0.709) 3.673 4.849 ( 3.604 0.000 -0.709) 3.673 5.102 ( -1.834 0.000 0.893) 2.040 5.102 ( 1.834 0.000 0.893) 2.040 5.164 ( -2.064 0.000 0.039) 2.064 5.164 ( 2.064 0.000 0.039) 2.064 5.546 ( -1.276 0.000 0.669) 1.441 5.546 ( 1.276 0.000 0.669) 1.441 5.601 ( -1.361 0.000 -1.257) 1.853 5.601 ( 1.361 0.000 -1.257) 1.853 6.130 ( -5.207 0.000 2.401) 5.734 6.130 ( 5.207 0.000 2.401) 5.734 6.171 ( -3.010 0.000 -0.580) 3.065 6.171 ( 3.010 0.000 -0.580) 3.065 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.000 8.096 10.083) 12.931 0.593 ( 0.000 10.812 11.855) 16.044 0.681 ( 0.000 4.471 -7.170) 8.450 0.841 ( 0.000 4.886 -2.834) 5.648 0.864 ( 0.000 7.312 2.396) 7.694 0.915 ( 0.000 4.771 0.963) 4.867 0.971 ( 0.000 9.894 4.813) 11.003 0.980 ( 0.000 9.997 0.674) 10.020 0.985 ( 0.000 2.622 1.731) 3.142 1.062 ( 0.000 0.507 -2.446) 2.498 1.108 ( 0.000 7.931 7.388) 10.839 1.112 ( 0.000 3.144 2.657) 4.116 1.218 ( 0.000 5.563 -1.106) 5.672 1.243 ( 0.000 2.470 -0.368) 2.497 1.252 ( 0.000 4.702 -1.475) 4.928 1.257 ( 0.000 14.136 3.026) 14.457 1.304 ( 0.000 3.699 0.859) 3.798 1.322 ( 0.000 0.453 2.304) 2.349 1.350 ( 0.000 7.210 -6.853) 9.947 1.565 ( 0.000 2.747 1.723) 3.242 1.677 ( 0.000 2.086 1.955) 2.859 1.711 ( 0.000 8.985 3.789) 9.751 1.755 ( 0.000 7.412 -13.985) 15.827 1.760 ( 0.000 8.639 -1.193) 8.721 1.876 ( 0.000 12.574 -3.310) 13.002 1.935 ( 0.000 11.269 -6.410) 12.964 2.078 ( 0.000 -0.119 0.322) 0.344 2.193 ( 0.000 0.179 -7.159) 7.162 2.375 ( 0.000 -5.684 3.289) 6.567 2.413 ( 0.000 -2.880 -0.576) 2.937 2.523 ( 0.000 -1.515 2.013) 2.519 2.567 ( 0.000 -0.832 1.868) 2.045 2.646 ( 0.000 -2.397 -1.228) 2.693 2.744 ( 0.000 -2.138 -5.479) 5.881 2.779 ( 0.000 -2.926 2.504) 3.851 2.845 ( 0.000 -5.047 -2.083) 5.460 2.930 ( 0.000 -3.043 8.641) 9.162 2.959 ( 0.000 -5.866 9.639) 11.284 3.054 ( 0.000 -4.146 0.544) 4.182 3.120 ( 0.000 -3.213 -7.129) 7.820 3.480 ( 0.000 -4.547 2.417) 5.149 3.506 ( 0.000 -3.505 1.909) 3.991 3.627 ( 0.000 -0.316 -1.152) 1.194 3.670 ( 0.000 -1.741 -4.797) 5.103 3.699 ( 0.000 4.846 0.773) 4.907 3.719 ( 0.000 3.944 -1.290) 4.149 3.830 ( 0.000 -1.827 3.225) 3.707 3.850 ( 0.000 0.557 1.660) 1.751 4.002 ( 0.000 8.413 -1.462) 8.539 4.003 ( 0.000 6.527 -1.413) 6.678 4.089 ( 0.000 -0.995 1.654) 1.931 4.121 ( 0.000 2.871 2.912) 4.090 4.138 ( 0.000 0.968 -1.211) 1.551 4.140 ( 0.000 2.368 -0.475) 2.415 4.181 ( 0.000 3.931 -1.333) 4.151 4.204 ( 0.000 2.084 -2.152) 2.996 4.215 ( 0.000 6.205 0.763) 6.251 4.272 ( 0.000 3.746 -4.203) 5.630 4.296 ( 0.000 1.235 1.468) 1.918 4.323 ( 0.000 1.761 -0.786) 1.929 4.385 ( 0.000 4.902 1.693) 5.186 4.426 ( 0.000 8.385 0.884) 8.431 4.432 ( 0.000 3.204 -2.337) 3.966 4.453 ( 0.000 9.051 -1.221) 9.133 4.464 ( 0.000 6.348 0.325) 6.356 4.478 ( 0.000 6.427 -2.065) 6.750 4.531 ( 0.000 -0.819 5.922) 5.979 4.650 ( 0.000 -0.650 -4.050) 4.102 4.759 ( 0.000 0.736 2.278) 2.394 4.813 ( 0.000 0.223 -2.004) 2.017 4.847 ( 0.000 -0.497 0.117) 0.510 4.862 ( 0.000 -0.805 -1.065) 1.335 5.139 ( 0.000 -1.627 -0.809) 1.817 5.143 ( 0.000 -1.880 -0.887) 2.078 5.254 ( 0.000 -2.788 0.635) 2.860 5.306 ( 0.000 -3.697 -3.545) 5.122 5.313 ( 0.000 -4.729 4.399) 6.459 5.357 ( 0.000 -3.487 0.765) 3.570 5.622 ( 0.000 -4.095 -1.627) 4.407 5.639 ( 0.000 1.675 -4.224) 4.544 5.975 ( 0.000 -2.863 4.031) 4.944 6.066 ( 0.000 -3.325 -3.273) 4.666 6.213 ( 0.000 -6.776 3.780) 7.759 6.251 ( 0.000 -11.612 2.615) 11.903 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 9.429 2.841 7.213) 12.207 0.646 ( 5.029 8.749 10.128) 14.297 0.737 ( 3.691 2.302 -4.597) 6.328 0.849 ( -0.647 10.843 -0.811) 10.892 0.890 ( 0.334 3.575 4.018) 5.389 0.944 ( 2.213 5.475 -1.656) 6.133 0.966 ( -1.655 6.320 2.642) 7.047 0.986 ( 1.481 5.722 0.700) 5.952 1.001 ( 3.334 8.198 4.001) 9.713 1.089 ( 3.031 1.647 1.354) 3.706 1.120 ( -0.317 3.353 0.890) 3.483 1.187 ( 0.871 2.968 2.045) 3.708 1.215 ( -0.651 3.966 0.196) 4.024 1.226 ( 0.915 3.729 -1.855) 4.264 1.241 ( 4.569 2.294 0.558) 5.143 1.309 ( -1.262 4.972 -5.780) 7.728 1.340 ( 2.119 2.470 3.599) 4.852 1.358 ( 7.279 9.039 1.220) 11.670 1.460 ( 7.969 3.003 0.041) 8.516 1.541 ( -2.393 1.138 3.254) 4.196 1.660 ( -2.286 1.766 0.453) 2.924 1.726 ( 1.331 9.445 0.363) 9.545 1.758 ( -0.109 8.900 -0.299) 8.905 1.790 ( 2.818 6.625 -9.906) 12.245 1.871 ( -1.043 11.018 -4.078) 11.795 1.922 ( -0.204 12.155 -6.822) 13.940 1.943 ( -11.251 2.854 3.377) 12.089 2.140 ( -6.093 1.649 -11.118) 12.785 2.358 ( -0.264 -0.752 -0.362) 0.875 2.381 ( -0.669 -1.650 -1.863) 2.577 2.468 ( -3.441 -1.048 1.784) 4.015 2.549 ( -4.745 -0.187 -5.039) 6.924 2.624 ( 0.845 -2.004 3.867) 4.436 2.730 ( -2.731 -1.827 -2.547) 4.157 2.778 ( 0.923 -4.024 0.123) 4.131 2.826 ( -1.460 -3.140 -1.481) 3.766 2.934 ( 1.380 -5.407 10.356) 11.763 2.999 ( 0.343 -6.185 9.766) 11.565 3.077 ( 2.846 -4.690 0.346) 5.497 3.144 ( 1.189 -5.232 -4.037) 6.714 3.481 ( 0.540 -4.525 0.425) 4.577 3.510 ( -0.053 -3.926 -0.343) 3.941 3.615 ( -0.583 -1.795 -1.234) 2.255 3.640 ( -0.780 -0.813 -1.763) 2.093 3.732 ( 2.008 6.944 0.220) 7.232 3.740 ( 1.581 3.697 -0.780) 4.096 3.819 ( -1.114 -0.998 2.672) 3.062 3.834 ( -1.487 1.323 1.433) 2.452 4.004 ( 0.280 6.813 -1.355) 6.952 4.004 ( 0.172 6.868 -1.213) 6.977 4.093 ( -0.828 3.728 -0.002) 3.819 4.105 ( -1.577 4.560 -0.435) 4.844 4.149 ( 0.938 3.116 0.862) 3.367 4.152 ( 0.282 0.285 0.222) 0.458 4.167 ( 0.247 2.418 -1.414) 2.812 4.191 ( -1.148 2.994 -1.610) 3.588 4.234 ( 0.872 4.209 1.400) 4.520 4.274 ( -0.852 1.718 -1.287) 2.309 4.315 ( 1.177 2.502 1.218) 3.021 4.330 ( 0.435 3.337 -0.093) 3.366 4.405 ( 2.055 4.211 0.595) 4.723 4.416 ( -0.270 6.216 0.212) 6.226 4.425 ( -0.838 7.050 -0.247) 7.104 4.451 ( 0.646 4.017 -1.275) 4.264 4.469 ( 1.020 4.822 0.847) 5.001 4.496 ( 1.834 4.367 -2.137) 5.197 4.580 ( 3.963 0.340 5.274) 6.606 4.681 ( 1.791 -0.704 -2.705) 3.320 4.727 ( -0.559 1.620 0.746) 1.869 4.778 ( -2.618 1.827 -3.543) 4.769 4.842 ( -0.658 -0.020 3.509) 3.570 4.894 ( 0.500 -0.525 -0.716) 1.019 5.089 ( -2.482 -1.474 0.018) 2.887 5.108 ( -2.528 -2.154 -1.249) 3.549 5.184 ( -4.452 -2.317 0.771) 5.078 5.205 ( -3.958 -2.774 -0.003) 4.833 5.427 ( 4.807 -5.806 0.415) 7.549 5.437 ( 4.864 -3.267 0.465) 5.878 5.595 ( -2.185 -3.998 -0.836) 4.633 5.621 ( -1.883 0.122 -3.288) 3.791 6.001 ( 2.422 -3.700 3.226) 5.473 6.078 ( 1.188 -3.740 -2.777) 4.807 6.174 ( -5.194 -7.825 3.398) 9.987 6.180 ( -3.160 -6.139 1.936) 7.171 ======================= Grid point 72 (27/42) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -4.030 2.027 3.081) 5.462 0.726 ( 4.030 2.027 3.081) 5.462 0.781 ( -5.748 6.660 6.464) 10.916 0.781 ( 5.748 6.660 6.464) 10.916 0.911 ( -2.572 7.455 1.530) 8.033 0.911 ( 2.572 7.455 1.530) 8.033 0.987 ( -1.412 6.806 -0.625) 6.979 0.987 ( 1.412 6.806 -0.625) 6.979 1.089 ( -3.185 2.296 0.296) 3.938 1.089 ( 3.185 2.296 0.296) 3.938 1.174 ( -3.172 4.269 2.650) 5.941 1.174 ( 3.172 4.269 2.650) 5.941 1.220 ( -2.237 3.310 -1.187) 4.168 1.220 ( 2.237 3.310 -1.187) 4.168 1.286 ( -1.178 -2.461 -4.398) 5.176 1.286 ( 1.178 -2.461 -4.398) 5.176 1.436 ( -6.060 1.754 4.468) 7.731 1.436 ( 6.060 1.754 4.468) 7.731 1.540 ( -9.504 5.298 0.708) 10.904 1.540 ( 9.504 5.298 0.708) 10.904 1.660 ( -10.539 3.686 3.749) 11.778 1.660 ( 10.539 3.686 3.749) 11.778 1.759 ( -1.375 9.261 -0.789) 9.396 1.759 ( 1.375 9.261 -0.789) 9.396 1.848 ( -1.987 9.702 -1.740) 10.055 1.848 ( 1.987 9.702 -1.740) 10.055 1.993 ( -6.555 8.444 -14.317) 17.867 1.993 ( 6.555 8.444 -14.317) 17.867 2.385 ( -1.607 0.905 -2.507) 3.113 2.385 ( 1.607 0.905 -2.507) 3.113 2.441 ( -3.636 -1.312 -2.369) 4.533 2.441 ( 3.636 -1.312 -2.369) 4.533 2.667 ( -2.878 -1.653 1.555) 3.665 2.667 ( 2.878 -1.653 1.555) 3.665 2.798 ( -1.155 -3.208 -1.691) 3.806 2.798 ( 1.155 -3.208 -1.691) 3.806 2.972 ( -2.055 -5.867 10.710) 12.383 2.972 ( 2.055 -5.867 10.710) 12.383 3.137 ( -2.049 -6.167 -0.643) 6.530 3.137 ( 2.049 -6.167 -0.643) 6.530 3.499 ( -0.924 -4.562 -1.359) 4.849 3.499 ( 0.924 -4.562 -1.359) 4.849 3.625 ( -0.937 -1.998 -1.098) 2.465 3.625 ( 0.937 -1.998 -1.098) 2.465 3.768 ( -0.230 6.339 0.542) 6.367 3.768 ( 0.230 6.339 0.542) 6.367 3.799 ( -0.768 0.842 1.575) 1.944 3.799 ( 0.768 0.842 1.575) 1.944 4.010 ( -0.062 5.678 -1.226) 5.810 4.010 ( 0.062 5.678 -1.226) 5.810 4.074 ( -0.224 7.908 -1.602) 8.072 4.074 ( 0.224 7.908 -1.602) 8.072 4.163 ( -0.807 2.689 0.244) 2.818 4.163 ( 0.807 2.689 0.244) 2.818 4.172 ( -0.733 0.963 -0.374) 1.267 4.172 ( 0.733 0.963 -0.374) 1.267 4.247 ( -1.103 3.203 1.243) 3.609 4.247 ( 1.103 3.203 1.243) 3.609 4.332 ( -0.416 2.815 0.819) 2.961 4.332 ( 0.416 2.815 0.819) 2.961 4.411 ( -0.167 6.914 -0.071) 6.916 4.411 ( 0.167 6.914 -0.071) 6.916 4.449 ( -0.928 4.267 0.113) 4.369 4.449 ( 0.928 4.267 0.113) 4.369 4.510 ( -1.790 -0.406 0.453) 1.891 4.510 ( 1.790 -0.406 0.453) 1.891 4.667 ( -3.613 1.579 0.723) 4.009 4.667 ( 3.613 1.579 0.723) 4.009 4.745 ( -0.478 1.712 -0.943) 2.012 4.745 ( 0.478 1.712 -0.943) 2.012 4.847 ( -3.328 -0.053 -0.723) 3.406 4.847 ( 3.328 -0.053 -0.723) 3.406 5.088 ( -1.647 -1.186 0.499) 2.090 5.088 ( 1.647 -1.186 0.499) 2.090 5.135 ( -2.001 -2.670 0.309) 3.351 5.135 ( 2.001 -2.670 0.309) 3.351 5.494 ( -0.983 -5.330 -0.769) 5.474 5.494 ( 0.983 -5.330 -0.769) 5.474 5.574 ( -1.642 -1.774 -0.377) 2.446 5.574 ( 1.642 -1.774 -0.377) 2.446 6.067 ( -3.966 -5.472 2.832) 7.327 6.067 ( 3.966 -5.472 2.832) 7.327 6.122 ( -2.318 -4.426 -0.988) 5.093 6.122 ( 2.318 -4.426 -0.988) 5.093 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 0.000 4.933 4.516) 6.687 0.717 ( 0.000 0.691 -4.874) 4.923 0.877 ( 0.000 12.536 4.352) 13.270 0.946 ( 0.000 7.899 0.778) 7.937 0.985 ( 0.000 0.723 2.367) 2.475 1.016 ( 0.000 5.715 1.408) 5.886 1.024 ( 0.000 5.507 -0.427) 5.524 1.083 ( 0.000 2.835 -5.806) 6.461 1.142 ( 0.000 7.432 0.643) 7.459 1.170 ( 0.000 5.641 -0.916) 5.715 1.230 ( 0.000 6.336 0.778) 6.384 1.270 ( 0.000 1.906 -2.120) 2.851 1.292 ( 0.000 1.732 -1.547) 2.322 1.317 ( 0.000 3.020 -1.270) 3.276 1.342 ( 0.000 6.433 0.778) 6.480 1.352 ( 0.000 7.626 2.109) 7.912 1.399 ( 0.000 2.544 -1.929) 3.193 1.455 ( 0.000 4.880 -5.942) 7.689 1.655 ( 0.000 6.043 5.613) 8.248 1.713 ( 0.000 23.256 8.961) 24.923 1.771 ( 0.000 7.135 1.679) 7.330 1.870 ( 0.000 4.676 4.218) 6.297 1.928 ( 0.000 3.722 -1.030) 3.861 2.013 ( 0.000 14.344 -10.527) 17.792 2.152 ( 0.000 8.475 -1.087) 8.544 2.153 ( 0.000 10.562 2.632) 10.885 2.166 ( 0.000 11.453 0.426) 11.460 2.238 ( 0.000 4.925 -1.801) 5.244 2.368 ( 0.000 6.096 1.412) 6.258 2.415 ( 0.000 4.969 -2.534) 5.578 2.486 ( 0.000 -1.357 2.463) 2.812 2.551 ( 0.000 -2.968 4.098) 5.060 2.601 ( 0.000 0.238 -5.893) 5.898 2.669 ( 0.000 -5.672 -4.996) 7.559 2.735 ( 0.000 -1.319 0.495) 1.409 2.750 ( 0.000 -3.547 -0.480) 3.579 2.841 ( 0.000 -4.241 6.660) 7.896 2.888 ( 0.000 -0.994 5.225) 5.319 2.971 ( 0.000 -2.614 -2.722) 3.774 3.050 ( 0.000 -3.000 -7.038) 7.651 3.420 ( 0.000 -1.269 2.461) 2.769 3.448 ( 0.000 -1.998 0.134) 2.002 3.558 ( 0.000 -4.815 -1.142) 4.948 3.574 ( 0.000 -5.635 -3.048) 6.406 3.778 ( 0.000 2.592 1.076) 2.807 3.811 ( 0.000 3.394 -1.443) 3.688 3.858 ( 0.000 2.449 3.120) 3.966 3.900 ( 0.000 2.893 -0.073) 2.894 4.073 ( 0.000 -0.023 0.483) 0.484 4.095 ( 0.000 -0.816 -0.836) 1.168 4.138 ( 0.000 4.327 0.947) 4.429 4.168 ( 0.000 4.429 2.729) 5.202 4.187 ( 0.000 5.314 -1.857) 5.629 4.232 ( 0.000 1.224 -1.782) 2.162 4.261 ( 0.000 3.655 -0.460) 3.684 4.266 ( 0.000 1.652 -0.638) 1.771 4.311 ( 0.000 5.810 0.402) 5.823 4.323 ( 0.000 4.133 -0.636) 4.181 4.359 ( 0.000 1.698 1.528) 2.284 4.368 ( 0.000 5.124 0.798) 5.185 4.447 ( 0.000 -1.186 1.409) 1.842 4.478 ( 0.000 -1.909 -1.232) 2.272 4.524 ( 0.000 3.369 4.614) 5.713 4.569 ( 0.000 5.426 -0.189) 5.430 4.581 ( 0.000 4.603 0.349) 4.616 4.605 ( 0.000 3.532 0.438) 3.559 4.626 ( 0.000 6.984 -0.579) 7.008 4.667 ( 0.000 3.136 -4.473) 5.463 4.776 ( 0.000 1.029 2.096) 2.335 4.812 ( 0.000 0.048 -0.473) 0.475 4.853 ( 0.000 0.293 -0.164) 0.335 4.854 ( 0.000 1.124 -0.692) 1.320 5.097 ( 0.000 -2.190 -0.533) 2.254 5.099 ( 0.000 -1.935 -0.534) 2.007 5.169 ( 0.000 -8.085 -0.004) 8.085 5.180 ( 0.000 -4.995 0.063) 4.995 5.204 ( 0.000 -3.797 1.171) 3.973 5.288 ( 0.000 -3.996 -4.630) 6.116 5.547 ( 0.000 -2.292 4.153) 4.744 5.652 ( 0.000 -0.759 -5.306) 5.360 5.900 ( 0.000 -4.101 3.205) 5.204 5.969 ( 0.000 -6.202 -1.748) 6.444 6.039 ( 0.000 -8.354 2.031) 8.598 6.048 ( 0.000 -8.489 0.957) 8.542 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 4.569 3.700 3.606) 6.897 0.741 ( 2.865 1.221 -4.820) 5.738 0.910 ( 2.702 11.513 4.640) 12.704 0.948 ( -1.059 0.804 3.393) 3.644 0.993 ( 0.889 4.435 0.199) 4.528 1.049 ( 2.480 6.444 -1.280) 7.022 1.074 ( 0.366 1.199 -0.961) 1.579 1.090 ( 2.847 4.248 -2.266) 5.593 1.150 ( -1.170 5.066 0.593) 5.233 1.157 ( 1.891 6.338 -1.080) 6.701 1.225 ( -1.372 3.785 -0.451) 4.051 1.250 ( -0.550 6.630 -0.524) 6.673 1.279 ( -1.334 3.258 0.723) 3.594 1.311 ( -1.338 2.014 0.284) 2.434 1.331 ( -0.351 7.084 0.102) 7.094 1.383 ( 2.859 2.806 0.304) 4.017 1.403 ( -2.919 5.105 -4.667) 7.508 1.469 ( 4.712 1.569 -4.376) 6.619 1.602 ( -4.823 3.782 5.677) 8.354 1.722 ( -3.424 4.512 -2.524) 6.201 1.785 ( 4.684 21.146 10.684) 24.151 1.894 ( 2.147 5.580 3.064) 6.718 1.930 ( 0.185 6.114 0.247) 6.122 2.011 ( -1.565 12.179 -5.195) 13.333 2.091 ( -2.269 13.635 -0.660) 13.838 2.118 ( -2.041 10.034 -1.617) 10.366 2.190 ( 1.608 11.451 0.614) 11.580 2.271 ( 0.747 10.865 -4.025) 11.611 2.374 ( 1.026 3.269 1.624) 3.792 2.406 ( -0.284 2.627 1.392) 2.987 2.463 ( -1.086 2.797 -0.722) 3.086 2.528 ( -5.272 -2.334 -2.353) 6.227 2.595 ( 2.443 0.184 0.624) 2.528 2.680 ( -0.471 -2.540 -4.452) 5.147 2.713 ( -0.891 -1.976 1.187) 2.471 2.751 ( -0.659 -3.345 -1.699) 3.810 2.846 ( 0.899 -3.360 6.408) 7.291 2.893 ( -0.211 -3.033 4.785) 5.670 2.994 ( 2.299 -2.451 -2.070) 3.947 3.059 ( 0.290 -3.097 -5.641) 6.441 3.416 ( -0.174 -1.623 1.058) 1.945 3.446 ( -0.596 -2.064 -1.015) 2.376 3.533 ( -1.108 -4.803 -0.152) 4.931 3.557 ( -1.194 -5.061 -1.399) 5.385 3.797 ( 1.670 1.898 0.992) 2.716 3.828 ( 1.826 2.703 -1.646) 3.654 3.870 ( -0.026 3.483 1.803) 3.922 3.902 ( -0.497 3.491 -0.367) 3.546 4.081 ( 0.879 -1.669 0.392) 1.926 4.094 ( 0.193 -0.944 -0.337) 1.021 4.135 ( -0.534 4.400 0.816) 4.507 4.162 ( -1.219 5.405 -0.349) 5.551 4.176 ( -0.164 1.035 1.522) 1.848 4.217 ( -1.159 0.677 -1.424) 1.957 4.250 ( -0.263 4.400 0.388) 4.424 4.276 ( -0.303 3.838 -1.593) 4.166 4.327 ( 0.615 4.560 0.839) 4.677 4.335 ( 1.454 4.144 -0.052) 4.392 4.371 ( 1.636 1.786 1.009) 2.624 4.378 ( 1.256 3.698 0.381) 3.924 4.456 ( 1.095 -0.365 1.281) 1.724 4.486 ( 0.637 -0.993 -0.772) 1.410 4.525 ( -0.342 2.230 3.559) 4.214 4.551 ( -1.714 2.998 0.193) 3.459 4.578 ( -0.416 6.404 1.163) 6.522 4.596 ( -1.398 6.320 0.713) 6.512 4.635 ( 1.886 4.180 -0.865) 4.666 4.687 ( 1.767 1.810 -4.426) 5.098 4.781 ( 1.356 3.058 1.169) 3.543 4.826 ( -0.040 2.006 -2.108) 2.910 4.848 ( 0.291 0.760 1.936) 2.100 4.889 ( 0.966 0.271 -1.224) 1.583 5.051 ( -2.699 -2.829 -0.113) 3.912 5.057 ( -1.843 -1.423 -0.482) 2.378 5.122 ( -2.691 -4.145 0.518) 4.969 5.139 ( -3.118 -2.239 -0.684) 3.899 5.281 ( 4.256 -7.132 1.204) 8.392 5.337 ( 2.963 -6.046 -3.685) 7.675 5.529 ( -1.044 -1.713 3.816) 4.312 5.618 ( -3.053 -0.748 -4.229) 5.269 5.908 ( 0.890 -4.835 3.040) 5.780 5.965 ( -0.576 -7.154 -0.193) 7.179 6.014 ( -1.562 -6.499 0.804) 6.732 6.033 ( -1.288 -7.674 -0.014) 7.781 ======================= Grid point 77 (30/42) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -4.048 2.271 0.006) 4.642 0.756 ( 4.048 2.271 0.006) 4.642 0.933 ( -2.002 2.748 3.317) 4.750 0.933 ( 2.002 2.748 3.317) 4.750 1.026 ( -4.363 4.671 0.821) 6.444 1.026 ( 4.363 4.671 0.821) 6.444 1.101 ( -1.926 4.178 -2.856) 5.415 1.101 ( 1.926 4.178 -2.856) 5.415 1.183 ( -2.864 4.873 0.382) 5.666 1.183 ( 2.864 4.873 0.382) 5.666 1.217 ( -2.798 4.051 -0.198) 4.928 1.217 ( 2.798 4.051 -0.198) 4.928 1.275 ( -2.056 2.373 -1.194) 3.359 1.275 ( 2.056 2.373 -1.194) 3.359 1.338 ( -1.501 6.725 -1.439) 7.039 1.338 ( 1.501 6.725 -1.439) 7.039 1.476 ( -5.688 2.092 2.956) 6.743 1.476 ( 5.688 2.092 2.956) 6.743 1.606 ( -6.705 0.940 -3.883) 7.805 1.606 ( 6.705 0.940 -3.883) 7.805 1.893 ( -4.177 15.469 6.184) 17.175 1.893 ( 4.177 15.469 6.184) 17.175 1.950 ( -2.336 8.276 1.178) 8.680 1.950 ( 2.336 8.276 1.178) 8.680 2.088 ( -1.161 13.473 -1.749) 13.635 2.088 ( 1.161 13.473 -1.749) 13.635 2.244 ( -2.978 13.033 -3.574) 13.838 2.244 ( 2.978 13.033 -3.574) 13.838 2.409 ( -3.022 -1.466 0.586) 3.410 2.409 ( 3.022 -1.466 0.586) 3.410 2.443 ( -1.042 4.807 -1.048) 5.029 2.443 ( 1.042 4.807 -1.048) 5.029 2.642 ( -2.193 0.243 -0.440) 2.250 2.642 ( 2.193 0.243 -0.440) 2.250 2.725 ( -1.465 -3.233 -1.579) 3.885 2.725 ( 1.465 -3.233 -1.579) 3.885 2.874 ( -1.477 -3.280 5.279) 6.388 2.874 ( 1.477 -3.280 5.279) 6.388 3.043 ( -1.899 -2.825 -3.039) 4.563 3.043 ( 1.899 -2.825 -3.039) 4.563 3.424 ( -1.022 -2.498 -1.099) 2.914 3.424 ( 1.022 -2.498 -1.099) 2.914 3.535 ( -0.866 -4.633 0.184) 4.716 3.535 ( 0.866 -4.633 0.184) 4.716 3.842 ( -2.359 2.777 0.993) 3.777 3.842 ( 2.359 2.777 0.993) 3.777 3.871 ( -2.141 2.804 -1.462) 3.819 3.871 ( 2.141 2.804 -1.462) 3.819 4.100 ( -0.428 -2.165 0.047) 2.208 4.100 ( 0.428 -2.165 0.047) 2.208 4.130 ( -1.022 5.139 0.275) 5.247 4.130 ( 1.022 5.139 0.275) 5.247 4.190 ( -1.212 -0.786 1.001) 1.757 4.190 ( 1.212 -0.786 1.001) 1.757 4.259 ( -0.957 5.086 -0.765) 5.232 4.259 ( 0.957 5.086 -0.765) 5.232 4.338 ( -0.558 4.865 0.606) 4.934 4.338 ( 0.558 4.865 0.606) 4.934 4.403 ( -0.183 2.111 0.253) 2.134 4.403 ( 0.183 2.111 0.253) 2.134 4.499 ( -1.660 -0.444 0.901) 1.940 4.499 ( 1.660 -0.444 0.901) 1.940 4.508 ( -0.960 1.915 1.075) 2.396 4.508 ( 0.960 1.915 1.075) 2.396 4.572 ( -0.556 6.615 0.199) 6.641 4.572 ( 0.556 6.615 0.199) 6.641 4.692 ( -2.325 2.666 -1.209) 3.738 4.692 ( 2.325 2.666 -1.209) 3.738 4.816 ( -1.758 2.803 0.696) 3.381 4.816 ( 1.758 2.803 0.696) 3.381 4.857 ( -3.163 1.333 -1.745) 3.850 4.857 ( 3.163 1.333 -1.745) 3.850 5.058 ( -2.238 -2.477 0.307) 3.353 5.058 ( 2.238 -2.477 0.307) 3.353 5.075 ( -2.258 -1.528 -0.283) 2.741 5.075 ( 2.258 -1.528 -0.283) 2.741 5.350 ( -2.014 -7.444 -0.186) 7.714 5.350 ( 2.014 -7.444 -0.186) 7.714 5.548 ( -3.070 -0.864 -0.658) 3.257 5.548 ( 3.070 -0.864 -0.658) 3.257 5.937 ( -1.791 -6.594 2.668) 7.335 5.937 ( 1.791 -6.594 2.668) 7.335 6.008 ( -0.854 -6.118 -1.300) 6.313 6.008 ( 0.854 -6.118 -1.300) 6.313 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 1.239 1.058) 1.629 0.683 ( 0.000 -3.314 -0.480) 3.348 0.986 ( 0.000 0.209 2.201) 2.211 1.035 ( 0.000 -0.075 -1.522) 1.524 1.090 ( 0.000 7.395 1.416) 7.530 1.162 ( 0.000 4.446 -1.710) 4.764 1.169 ( 0.000 7.295 -1.574) 7.463 1.174 ( 0.000 7.045 0.496) 7.063 1.252 ( 0.000 3.296 -1.365) 3.567 1.258 ( 0.000 4.016 -1.647) 4.341 1.311 ( 0.000 2.978 3.016) 4.239 1.328 ( 0.000 3.857 1.025) 3.991 1.360 ( 0.000 4.142 -0.916) 4.242 1.391 ( 0.000 5.278 -1.824) 5.585 1.437 ( 0.000 3.206 -1.543) 3.558 1.450 ( 0.000 4.131 -3.259) 5.262 1.537 ( 0.000 8.830 0.900) 8.875 1.582 ( 0.000 7.679 -2.727) 8.149 1.753 ( 0.000 3.416 4.463) 5.620 1.837 ( 0.000 -0.393 -2.479) 2.510 1.891 ( 0.000 -1.454 1.900) 2.393 1.921 ( 0.000 -0.376 -0.490) 0.618 2.195 ( 0.000 16.806 3.527) 17.172 2.224 ( 0.000 0.887 4.816) 4.897 2.235 ( 0.000 3.835 -0.297) 3.847 2.324 ( 0.000 3.184 -0.002) 3.184 2.360 ( 0.000 -1.147 4.030) 4.190 2.388 ( 0.000 10.834 4.486) 11.725 2.442 ( 0.000 -6.297 -3.567) 7.237 2.461 ( 0.000 3.134 0.420) 3.162 2.562 ( 0.000 8.689 1.756) 8.865 2.562 ( 0.000 8.092 1.690) 8.267 2.631 ( 0.000 3.379 -0.664) 3.444 2.649 ( 0.000 2.315 -2.518) 3.420 2.719 ( 0.000 0.157 -0.711) 0.728 2.723 ( 0.000 1.104 -0.489) 1.207 2.830 ( 0.000 5.732 -3.208) 6.569 2.876 ( 0.000 0.635 -6.426) 6.457 3.039 ( 0.000 9.706 0.248) 9.709 3.041 ( 0.000 3.758 -0.503) 3.792 3.408 ( 0.000 -0.871 2.224) 2.389 3.414 ( 0.000 -1.840 -0.093) 1.843 3.448 ( 0.000 -6.145 -1.402) 6.303 3.457 ( 0.000 -5.854 -0.809) 5.910 3.828 ( 0.000 2.969 1.157) 3.186 3.863 ( 0.000 1.859 -1.388) 2.320 3.892 ( 0.000 1.077 2.958) 3.149 3.945 ( 0.000 1.703 -1.018) 1.984 4.079 ( 0.000 -0.196 -0.755) 0.780 4.093 ( 0.000 1.743 -1.681) 2.422 4.198 ( 0.000 0.445 1.695) 1.753 4.214 ( 0.000 1.330 0.561) 1.443 4.228 ( 0.000 -0.213 1.853) 1.865 4.278 ( 0.000 1.891 -2.405) 3.060 4.294 ( 0.000 1.596 -0.353) 1.635 4.299 ( 0.000 1.002 -1.049) 1.451 4.398 ( 0.000 0.391 1.499) 1.549 4.403 ( 0.000 2.334 1.311) 2.677 4.423 ( 0.000 -0.786 -0.765) 1.097 4.427 ( 0.000 2.973 -0.411) 3.001 4.437 ( 0.000 4.327 1.677) 4.641 4.465 ( 0.000 3.942 -0.660) 3.997 4.567 ( 0.000 -1.174 1.066) 1.585 4.584 ( 0.000 -2.933 -0.325) 2.951 4.629 ( 0.000 1.470 2.334) 2.758 4.660 ( 0.000 2.770 -0.067) 2.771 4.728 ( 0.000 3.157 -0.096) 3.159 4.756 ( 0.000 3.006 -1.506) 3.362 4.798 ( 0.000 1.147 -0.109) 1.152 4.821 ( 0.000 0.067 -1.028) 1.030 4.879 ( 0.000 1.050 0.518) 1.171 4.881 ( 0.000 2.266 0.362) 2.295 5.012 ( 0.000 -5.382 1.335) 5.545 5.040 ( 0.000 -3.691 -0.644) 3.747 5.092 ( 0.000 -2.314 1.975) 3.042 5.095 ( 0.000 0.483 0.428) 0.645 5.171 ( 0.000 -0.414 -3.716) 3.739 5.198 ( 0.000 -4.246 -5.023) 6.577 5.516 ( 0.000 -1.847 5.175) 5.494 5.598 ( 0.000 -4.807 -2.063) 5.231 5.818 ( 0.000 -3.589 1.657) 3.953 5.830 ( 0.000 -5.989 0.954) 6.064 5.887 ( 0.000 -6.731 0.126) 6.733 5.908 ( 0.000 -5.034 -1.693) 5.311 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 3.967 1.669 0.842) 4.386 0.726 ( 4.471 -2.711 -1.015) 5.326 0.944 ( -4.125 0.072 1.900) 4.542 0.986 ( -4.745 -2.472 -1.121) 5.467 1.107 ( 1.567 6.443 0.798) 6.679 1.165 ( -0.184 3.350 -1.229) 3.573 1.172 ( 0.403 6.120 -0.058) 6.133 1.183 ( 0.947 4.835 -2.404) 5.482 1.268 ( 1.034 5.237 1.207) 5.472 1.279 ( 1.527 5.285 -0.339) 5.512 1.301 ( -1.087 3.449 0.583) 3.663 1.312 ( -0.381 2.345 1.804) 2.983 1.344 ( -0.717 3.000 -0.538) 3.131 1.372 ( -2.536 4.327 -3.383) 6.050 1.452 ( 2.774 3.837 -0.474) 4.758 1.479 ( 1.338 6.243 -1.656) 6.596 1.546 ( 0.396 8.055 -0.578) 8.085 1.563 ( -1.106 7.831 -2.095) 8.182 1.665 ( -5.584 2.932 3.392) 7.161 1.760 ( -6.046 1.249 -3.670) 7.182 1.952 ( 4.085 0.083 2.199) 4.640 1.980 ( 4.597 -0.733 -0.094) 4.656 2.179 ( -2.920 6.356 2.591) 7.460 2.183 ( -2.886 4.864 2.427) 6.154 2.241 ( 1.659 2.305 3.160) 4.249 2.341 ( -1.431 2.883 -2.521) 4.088 2.371 ( 1.518 3.538 4.984) 6.298 2.428 ( 3.293 9.141 4.391) 10.662 2.440 ( 1.666 1.549 0.753) 2.396 2.460 ( -1.444 4.497 5.122) 6.967 2.525 ( 0.284 7.998 -3.565) 8.761 2.607 ( -0.567 6.485 -2.411) 6.942 2.626 ( 2.077 -0.155 1.319) 2.465 2.687 ( 0.916 1.775 -2.428) 3.144 2.710 ( -0.480 1.155 -0.743) 1.455 2.722 ( 0.003 2.797 -1.454) 3.153 2.842 ( 1.512 5.837 -2.635) 6.581 2.886 ( 0.656 3.447 -5.558) 6.573 3.043 ( 0.306 7.627 0.293) 7.638 3.050 ( 0.564 4.158 -0.636) 4.244 3.400 ( -0.534 -0.751 0.530) 1.063 3.414 ( -1.467 -2.417 -0.912) 2.970 3.440 ( 1.022 -3.720 0.947) 3.972 3.459 ( 0.014 -4.502 -0.281) 4.511 3.832 ( 1.101 2.010 1.063) 2.526 3.860 ( 0.814 0.707 -0.842) 1.368 3.928 ( 1.330 2.014 0.989) 2.608 3.955 ( 0.231 1.811 -0.502) 1.893 4.045 ( -2.461 -1.235 0.027) 2.753 4.072 ( -1.805 0.365 -2.030) 2.741 4.157 ( -2.655 -1.596 1.722) 3.544 4.175 ( -2.488 -2.522 -0.071) 3.544 4.230 ( -0.523 2.242 2.258) 3.225 4.260 ( -1.920 3.298 0.240) 3.824 4.294 ( 0.834 0.366 -0.580) 1.080 4.323 ( 1.450 1.017 -2.289) 2.894 4.394 ( 0.041 1.345 1.361) 1.914 4.412 ( -0.113 1.286 0.113) 1.296 4.417 ( 0.102 2.263 0.445) 2.308 4.432 ( 0.845 1.402 -0.103) 1.641 4.452 ( 0.168 2.582 0.006) 2.587 4.473 ( 2.601 1.965 -0.202) 3.266 4.548 ( -1.482 -0.536 1.840) 2.422 4.579 ( -1.503 0.328 0.571) 1.640 4.669 ( 2.690 1.978 1.897) 3.840 4.693 ( 1.992 2.847 0.020) 3.475 4.700 ( -1.311 2.471 -0.720) 2.888 4.741 ( 0.122 2.142 -2.640) 3.402 4.821 ( 2.285 0.577 1.784) 2.956 4.857 ( -0.509 1.249 0.415) 1.411 4.876 ( 1.485 1.693 -0.933) 2.438 4.904 ( 0.440 0.961 -1.610) 1.925 4.997 ( -1.569 -2.617 0.224) 3.060 5.013 ( -0.901 -3.906 -1.637) 4.330 5.052 ( -1.783 -1.741 1.563) 2.942 5.104 ( -0.649 -1.116 -1.598) 2.054 5.191 ( 1.829 -1.970 -0.004) 2.688 5.231 ( 2.351 -3.003 -2.381) 4.496 5.503 ( -0.763 -1.952 4.130) 4.631 5.572 ( -2.421 -4.282 -1.790) 5.235 5.816 ( -0.112 -3.879 1.638) 4.212 5.825 ( -0.423 -5.520 1.143) 5.653 5.885 ( -0.072 -6.251 -0.349) 6.261 5.899 ( -0.711 -4.908 -1.564) 5.200 ======================= Grid point 82 (33/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -4.905 2.904 0.288) 5.708 0.815 ( 4.905 2.904 0.288) 5.708 0.862 ( -5.189 -5.642 -0.537) 7.684 0.862 ( 5.189 -5.642 -0.537) 7.684 1.144 ( -1.749 4.228 -0.057) 4.576 1.144 ( 1.749 4.228 -0.057) 4.576 1.187 ( -0.745 3.870 -0.955) 4.055 1.187 ( 0.745 3.870 -0.955) 4.055 1.289 ( -0.611 4.824 1.391) 5.058 1.289 ( 0.611 4.824 1.391) 5.058 1.312 ( -1.416 2.932 0.015) 3.256 1.312 ( 1.416 2.932 0.015) 3.256 1.325 ( -1.771 4.641 -0.714) 5.019 1.325 ( 1.771 4.641 -0.714) 5.019 1.498 ( -0.525 7.696 -1.421) 7.844 1.498 ( 0.525 7.696 -1.421) 7.844 1.545 ( -3.159 4.946 0.839) 5.928 1.545 ( 3.159 4.946 0.839) 5.928 1.639 ( -4.679 3.175 -3.342) 6.568 1.639 ( 4.679 3.175 -3.342) 6.568 2.035 ( -2.336 1.861 1.401) 3.299 2.035 ( 2.336 1.861 1.401) 3.299 2.127 ( -1.905 1.700 2.174) 3.353 2.127 ( 1.905 1.700 2.174) 3.353 2.292 ( -2.868 -0.207 0.997) 3.043 2.292 ( 2.868 -0.207 0.997) 3.043 2.402 ( -1.655 6.070 6.011) 8.702 2.402 ( 1.655 6.070 6.011) 8.702 2.478 ( -1.107 10.425 1.221) 10.555 2.478 ( 1.107 10.425 1.221) 10.555 2.568 ( -3.391 6.144 -2.198) 7.354 2.568 ( 3.391 6.144 -2.198) 7.354 2.666 ( -1.843 -1.309 -0.377) 2.292 2.666 ( 1.843 -1.309 -0.377) 2.292 2.717 ( -0.566 3.277 -2.477) 4.146 2.717 ( 0.566 3.277 -2.477) 4.146 2.881 ( -1.511 6.386 -3.425) 7.402 2.881 ( 1.511 6.386 -3.425) 7.402 3.051 ( -0.446 4.708 -0.460) 4.752 3.051 ( 0.446 4.708 -0.460) 4.752 3.392 ( -0.203 -0.956 -0.478) 1.088 3.392 ( 0.203 -0.956 -0.478) 1.088 3.459 ( -0.376 -3.076 0.886) 3.223 3.459 ( 0.376 -3.076 0.886) 3.223 3.877 ( -1.960 1.029 0.438) 2.256 3.877 ( 1.960 1.029 0.438) 2.256 3.924 ( -1.908 2.285 -1.028) 3.150 3.924 ( 1.908 2.285 -1.028) 3.150 4.038 ( -1.503 -2.945 0.304) 3.320 4.038 ( 1.503 -2.945 0.304) 3.320 4.137 ( -0.848 -3.048 -0.315) 3.179 4.137 ( 0.848 -3.048 -0.315) 3.179 4.227 ( -0.743 3.178 2.586) 4.164 4.227 ( 0.743 3.178 2.586) 4.164 4.320 ( -1.243 1.003 -1.789) 2.398 4.320 ( 1.243 1.003 -1.789) 2.398 4.405 ( -0.595 0.916 0.413) 1.168 4.405 ( 0.595 0.916 0.413) 1.168 4.427 ( -0.759 1.877 -0.994) 2.256 4.427 ( 0.759 1.877 -0.994) 2.256 4.499 ( -3.215 0.615 2.365) 4.038 4.499 ( 3.215 0.615 2.365) 4.038 4.536 ( -2.887 1.545 0.083) 3.275 4.536 ( 2.887 1.545 0.083) 3.275 4.671 ( -0.484 2.945 0.685) 3.062 4.671 ( 0.484 2.945 0.685) 3.062 4.764 ( -0.946 2.777 -1.470) 3.282 4.764 ( 0.946 2.777 -1.470) 3.282 4.839 ( -2.380 0.011 0.336) 2.403 4.839 ( 2.380 0.011 0.336) 2.403 4.881 ( -1.814 0.705 -1.463) 2.435 4.881 ( 1.814 0.705 -1.463) 2.435 5.006 ( -2.351 -1.852 1.617) 3.402 5.006 ( 2.351 -1.852 1.617) 3.402 5.058 ( -3.326 -1.605 -3.065) 4.799 5.058 ( 3.326 -1.605 -3.065) 4.799 5.240 ( -1.834 -2.406 1.375) 3.323 5.240 ( 1.834 -2.406 1.375) 3.323 5.516 ( -2.302 -2.988 0.221) 3.778 5.516 ( 2.302 -2.988 0.221) 3.778 5.817 ( -0.273 -4.593 1.475) 4.831 5.817 ( 0.273 -4.593 1.475) 4.831 5.887 ( -0.335 -5.332 -1.121) 5.459 5.887 ( 0.335 -5.332 -1.121) 5.459 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.000 -3.607 2.217) 4.234 0.661 ( 0.000 -1.201 -2.259) 2.558 0.984 ( 0.000 -0.541 1.711) 1.794 1.013 ( 0.000 -1.677 -0.403) 1.725 1.191 ( 0.000 2.324 -0.068) 2.325 1.204 ( 0.000 0.653 -1.193) 1.360 1.240 ( 0.000 0.210 0.370) 0.425 1.248 ( 0.000 1.030 -0.264) 1.063 1.333 ( 0.000 4.205 -0.376) 4.222 1.352 ( 0.000 4.948 -1.455) 5.157 1.400 ( 0.000 2.988 1.584) 3.382 1.422 ( 0.000 2.617 2.428) 3.570 1.430 ( 0.000 5.990 1.893) 6.282 1.508 ( 0.000 3.981 -2.444) 4.672 1.510 ( 0.000 2.348 -3.265) 4.022 1.537 ( 0.000 7.161 -3.833) 8.123 1.718 ( 0.000 6.684 2.365) 7.090 1.759 ( 0.000 8.672 -1.321) 8.772 1.787 ( 0.000 -2.256 2.325) 3.239 1.808 ( 0.000 2.907 3.589) 4.618 1.867 ( 0.000 0.404 -2.099) 2.138 1.932 ( 0.000 0.302 -3.590) 3.602 2.137 ( 0.000 -5.453 5.476) 7.728 2.140 ( 0.000 -8.463 0.873) 8.508 2.197 ( 0.000 -7.594 -2.022) 7.858 2.277 ( 0.000 -4.527 -1.698) 4.835 2.435 ( 0.000 0.171 4.343) 4.346 2.447 ( 0.000 3.184 2.827) 4.257 2.512 ( 0.000 -2.332 0.231) 2.343 2.604 ( 0.000 4.489 -5.582) 7.163 2.657 ( 0.000 7.752 3.528) 8.517 2.664 ( 0.000 5.353 2.598) 5.951 2.725 ( 0.000 0.173 0.500) 0.529 2.730 ( 0.000 0.873 -0.929) 1.274 2.758 ( 0.000 8.428 -2.773) 8.872 2.774 ( 0.000 5.876 -3.709) 6.949 3.005 ( 0.000 10.760 0.142) 10.761 3.031 ( 0.000 9.870 -1.204) 9.943 3.207 ( 0.000 8.273 2.793) 8.732 3.250 ( 0.000 5.101 -1.129) 5.225 3.289 ( 0.000 -7.242 -0.566) 7.264 3.312 ( 0.000 -7.186 -1.765) 7.400 3.378 ( 0.000 0.705 1.967) 2.090 3.389 ( 0.000 -0.271 1.028) 1.063 3.908 ( 0.000 3.171 0.747) 3.258 3.911 ( 0.000 4.493 0.742) 4.554 3.927 ( 0.000 3.027 2.734) 4.079 3.985 ( 0.000 2.077 -1.407) 2.508 4.092 ( 0.000 1.437 -0.124) 1.442 4.139 ( 0.000 2.538 -4.344) 5.031 4.179 ( 0.000 0.334 1.060) 1.112 4.241 ( 0.000 1.674 -3.030) 3.461 4.253 ( 0.000 1.119 2.663) 2.889 4.296 ( 0.000 1.058 -0.840) 1.351 4.304 ( 0.000 -0.849 1.541) 1.759 4.322 ( 0.000 0.954 -0.563) 1.108 4.415 ( 0.000 0.747 -0.493) 0.895 4.424 ( 0.000 1.799 -0.775) 1.959 4.446 ( 0.000 2.147 -0.763) 2.278 4.467 ( 0.000 -0.021 -2.064) 2.064 4.520 ( 0.000 1.839 1.418) 2.323 4.521 ( 0.000 -0.952 0.974) 1.362 4.532 ( 0.000 2.168 1.479) 2.625 4.547 ( 0.000 0.461 -0.801) 0.925 4.654 ( 0.000 0.843 4.065) 4.151 4.692 ( 0.000 0.614 0.850) 1.049 4.760 ( 0.000 0.162 1.629) 1.637 4.764 ( 0.000 -1.071 0.674) 1.265 4.809 ( 0.000 -0.907 -2.519) 2.678 4.827 ( 0.000 0.761 -3.589) 3.669 4.896 ( 0.000 0.726 1.581) 1.739 4.925 ( 0.000 1.561 -1.330) 2.051 4.944 ( 0.000 -1.551 0.477) 1.622 4.972 ( 0.000 -2.424 -0.726) 2.530 5.063 ( 0.000 -1.154 1.770) 2.113 5.087 ( 0.000 -2.262 0.008) 2.262 5.125 ( 0.000 -2.660 -2.077) 3.375 5.147 ( 0.000 -2.379 -3.742) 4.434 5.436 ( 0.000 -5.975 2.696) 6.555 5.454 ( 0.000 -8.620 1.182) 8.701 5.745 ( 0.000 -2.524 0.979) 2.708 5.761 ( 0.000 -1.897 0.245) 1.913 5.782 ( 0.000 -3.455 0.622) 3.511 5.819 ( 0.000 -3.603 -1.726) 3.995 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 4.277 -3.510 1.797) 5.817 0.703 ( 3.784 -1.420 -2.508) 4.756 0.934 ( -4.746 -1.382 1.850) 5.277 0.962 ( -4.517 -0.253 -0.496) 4.551 1.190 ( 0.113 1.701 -0.052) 1.705 1.208 ( 0.378 0.641 -1.215) 1.425 1.230 ( -0.868 0.449 0.552) 1.123 1.247 ( -0.226 1.145 -0.596) 1.311 1.328 ( -0.643 2.575 -0.107) 2.656 1.337 ( -0.939 3.416 -0.518) 3.580 1.390 ( -0.189 4.232 0.394) 4.254 1.405 ( -1.345 2.987 -0.374) 3.297 1.452 ( 1.333 7.496 1.312) 7.726 1.483 ( 0.132 4.514 -0.422) 4.535 1.537 ( 1.871 5.454 -0.097) 5.766 1.590 ( 3.234 4.659 -3.432) 6.629 1.710 ( -1.751 4.877 2.792) 5.886 1.728 ( -3.426 6.995 1.139) 7.872 1.756 ( -0.898 7.589 -0.901) 7.694 1.799 ( -3.221 2.407 -2.702) 4.845 1.896 ( 4.673 -3.976 1.536) 6.325 1.945 ( 2.942 -2.412 -1.650) 4.147 2.114 ( -2.926 -7.517 1.668) 8.237 2.145 ( -1.244 -4.881 0.083) 5.037 2.165 ( -1.652 -5.574 3.023) 6.553 2.252 ( -2.705 -5.234 -1.484) 6.075 2.461 ( 2.439 1.143 3.920) 4.756 2.482 ( 2.792 0.365 2.317) 3.647 2.529 ( 2.204 -1.949 -0.330) 2.961 2.578 ( -1.325 -1.484 -3.193) 3.762 2.665 ( -0.055 7.764 1.847) 7.980 2.688 ( -1.094 4.310 0.319) 4.458 2.705 ( -0.389 2.421 0.864) 2.600 2.731 ( 1.691 5.612 0.253) 5.866 2.781 ( 0.249 3.974 -4.469) 5.986 2.786 ( 1.771 8.172 -2.587) 8.753 3.038 ( 2.744 10.585 0.675) 10.956 3.064 ( 2.314 9.956 -1.142) 10.285 3.193 ( -0.789 5.039 2.296) 5.594 3.232 ( -1.910 4.605 -0.729) 5.038 3.322 ( 3.423 -1.883 0.619) 3.956 3.356 ( 2.999 -2.512 -1.702) 4.266 3.389 ( 0.997 0.104 1.532) 1.831 3.402 ( 1.119 -0.622 0.534) 1.387 3.875 ( -1.362 1.668 1.074) 2.406 3.884 ( -1.011 2.391 0.445) 2.634 3.965 ( 2.299 2.778 1.847) 4.052 4.000 ( 0.334 2.708 -0.858) 2.860 4.064 ( -4.403 2.700 -0.139) 5.167 4.100 ( -5.626 0.582 -1.677) 5.900 4.127 ( -2.210 0.445 -1.394) 2.651 4.133 ( -4.352 -0.472 0.282) 4.387 4.260 ( -0.647 1.045 1.313) 1.798 4.288 ( -0.478 -0.247 0.843) 1.000 4.304 ( 0.240 0.832 -1.692) 1.901 4.336 ( 0.853 0.411 -1.743) 1.983 4.407 ( 0.473 0.984 0.554) 1.224 4.441 ( 0.050 1.903 -2.356) 3.029 4.456 ( 0.535 1.519 0.042) 1.611 4.472 ( -0.172 1.007 -1.220) 1.591 4.498 ( -0.538 1.831 2.000) 2.765 4.527 ( 1.162 2.601 0.103) 2.850 4.533 ( 0.120 -0.259 2.671) 2.686 4.591 ( 0.976 0.992 -0.560) 1.500 4.680 ( 3.505 -0.443 2.678) 4.433 4.717 ( -1.578 -0.444 0.284) 1.664 4.732 ( 2.155 1.039 0.310) 2.413 4.768 ( -1.354 0.842 -1.668) 2.308 4.821 ( 2.635 -0.449 1.746) 3.193 4.865 ( -0.215 -0.728 0.251) 0.800 4.894 ( 1.200 0.122 -1.348) 1.809 4.923 ( -2.886 -0.072 -2.337) 3.715 4.942 ( -0.239 -1.741 -1.427) 2.264 4.944 ( 0.843 -1.834 -1.177) 2.337 5.030 ( -1.940 -0.669 1.682) 2.653 5.072 ( -1.435 -2.498 -1.845) 3.421 5.154 ( 2.907 -1.852 1.219) 3.656 5.196 ( 2.807 -1.988 -2.269) 4.121 5.420 ( -1.282 -6.042 2.624) 6.711 5.440 ( -1.340 -8.029 0.907) 8.190 5.746 ( 0.169 -2.330 1.051) 2.562 5.759 ( -0.251 -1.771 0.769) 1.947 5.785 ( 0.340 -3.530 -0.163) 3.550 5.812 ( -0.632 -3.459 -1.626) 3.874 ======================= Grid point 87 (36/42) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -3.029 -4.145 -0.584) 5.167 0.750 ( 3.029 -4.145 -0.584) 5.167 0.866 ( -2.323 1.098 0.501) 2.618 0.866 ( 2.323 1.098 0.501) 2.618 1.200 ( -0.878 1.312 0.498) 1.655 1.200 ( 0.878 1.312 0.498) 1.655 1.232 ( -0.955 0.498 -1.205) 1.616 1.232 ( 0.955 0.498 -1.205) 1.616 1.323 ( -0.293 1.969 -0.089) 1.993 1.323 ( 0.293 1.969 -0.089) 1.993 1.393 ( -0.595 4.030 0.316) 4.086 1.393 ( 0.595 4.030 0.316) 4.086 1.471 ( -0.616 7.473 -0.358) 7.507 1.471 ( 0.616 7.473 -0.358) 7.507 1.616 ( -4.767 3.972 1.459) 6.375 1.616 ( 4.767 3.972 1.459) 6.375 1.662 ( -3.354 5.387 -0.741) 6.389 1.662 ( 3.354 5.387 -0.741) 6.389 1.754 ( -0.910 7.161 -1.892) 7.463 1.754 ( 0.910 7.161 -1.892) 7.463 2.015 ( -5.640 -4.809 0.891) 7.465 2.015 ( 5.640 -4.809 0.891) 7.465 2.047 ( -5.773 -5.509 -0.175) 7.982 2.047 ( 5.773 -5.509 -0.175) 7.982 2.192 ( -2.592 -4.823 1.825) 5.771 2.192 ( 2.592 -4.823 1.825) 5.771 2.498 ( -1.449 1.014 1.121) 2.094 2.498 ( 1.449 1.014 1.121) 2.094 2.591 ( -1.979 -2.188 0.443) 2.983 2.591 ( 1.979 -2.188 0.443) 2.983 2.635 ( -1.771 -0.170 -0.155) 1.786 2.635 ( 1.771 -0.170 -0.155) 1.786 2.734 ( -1.712 7.699 -0.237) 7.891 2.734 ( 1.712 7.699 -0.237) 7.891 2.800 ( -0.804 7.187 -2.709) 7.722 2.800 ( 0.804 7.187 -2.709) 7.722 3.084 ( -0.987 9.891 -0.020) 9.940 3.084 ( 0.987 9.891 -0.020) 9.940 3.194 ( -1.270 5.089 1.059) 5.351 3.194 ( 1.270 5.089 1.059) 5.351 3.383 ( -1.594 1.190 -0.012) 1.989 3.383 ( 1.594 1.190 -0.012) 1.989 3.409 ( -0.989 -0.221 0.303) 1.058 3.409 ( 0.989 -0.221 0.303) 1.058 3.888 ( -1.376 -0.023 1.040) 1.725 3.888 ( 1.376 -0.023 1.040) 1.725 3.966 ( -1.669 1.011 -0.510) 2.017 3.966 ( 1.669 1.011 -0.510) 2.017 4.009 ( -1.997 1.541 0.613) 2.596 4.009 ( 1.997 1.541 0.613) 2.596 4.108 ( -0.223 0.846 -1.689) 1.902 4.108 ( 0.223 0.846 -1.689) 1.902 4.263 ( -0.990 0.805 2.431) 2.746 4.263 ( 0.990 0.805 2.431) 2.746 4.328 ( -1.268 -0.058 -2.992) 3.250 4.328 ( 1.268 -0.058 -2.992) 3.250 4.428 ( -1.058 1.837 -0.454) 2.168 4.428 ( 1.058 1.837 -0.454) 2.168 4.464 ( -0.431 1.232 -0.808) 1.535 4.464 ( 0.431 1.232 -0.808) 1.535 4.515 ( -1.578 0.769 3.227) 3.674 4.515 ( 1.578 0.769 3.227) 3.674 4.572 ( -2.370 1.844 -0.574) 3.057 4.572 ( 2.370 1.844 -0.574) 3.057 4.704 ( -1.098 0.439 1.950) 2.281 4.704 ( 1.098 0.439 1.950) 2.281 4.786 ( -1.603 -0.205 -2.509) 2.984 4.786 ( 1.603 -0.205 -2.509) 2.984 4.824 ( -3.085 -0.973 -0.216) 3.242 4.824 ( 3.085 -0.973 -0.216) 3.242 4.895 ( -1.287 0.283 -0.371) 1.369 4.895 ( 1.287 0.283 -0.371) 1.369 4.966 ( -1.744 -1.999 0.138) 2.657 4.966 ( 1.744 -1.999 0.138) 2.657 5.024 ( -2.706 -1.298 -1.506) 3.358 5.024 ( 2.706 -1.298 -1.506) 3.358 5.213 ( -1.702 -1.589 0.485) 2.378 5.213 ( 1.702 -1.589 0.485) 2.378 5.411 ( -0.891 -6.875 1.322) 7.057 5.411 ( 0.891 -6.875 1.322) 7.057 5.752 ( -0.374 -1.988 1.136) 2.320 5.752 ( 0.374 -1.988 1.136) 2.320 5.797 ( -0.786 -3.367 -1.157) 3.646 5.797 ( 0.786 -3.367 -1.157) 3.646 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 -0.766 2.471) 2.587 0.622 ( 0.000 -2.328 -2.830) 3.664 0.964 ( 0.000 -1.184 0.859) 1.463 0.972 ( 0.000 -1.996 0.292) 2.017 1.172 ( 0.000 -2.516 0.471) 2.560 1.187 ( 0.000 -2.150 -0.685) 2.256 1.247 ( 0.000 -0.580 0.306) 0.656 1.249 ( 0.000 -0.057 0.204) 0.212 1.432 ( 0.000 5.848 0.684) 5.888 1.443 ( 0.000 2.616 0.348) 2.640 1.464 ( 0.000 4.012 -1.114) 4.164 1.473 ( 0.000 2.316 1.168) 2.594 1.495 ( 0.000 1.520 -1.656) 2.247 1.531 ( 0.000 0.953 -2.564) 2.735 1.604 ( 0.000 3.241 3.568) 4.820 1.679 ( 0.000 5.570 -2.355) 6.047 1.755 ( 0.000 -0.183 1.965) 1.973 1.765 ( 0.000 -0.961 2.309) 2.501 1.821 ( 0.000 -4.261 -2.431) 4.906 1.846 ( 0.000 0.072 -2.826) 2.827 1.952 ( 0.000 1.048 0.343) 1.103 1.959 ( 0.000 2.150 0.704) 2.262 1.993 ( 0.000 -1.482 -1.156) 1.880 2.080 ( 0.000 -1.549 -4.816) 5.059 2.099 ( 0.000 2.950 5.394) 6.148 2.237 ( 0.000 0.842 -3.796) 3.888 2.393 ( 0.000 -2.447 2.954) 3.836 2.420 ( 0.000 -4.041 0.738) 4.107 2.484 ( 0.000 -0.113 5.542) 5.543 2.569 ( 0.000 -3.050 -0.346) 3.069 2.698 ( 0.000 -2.683 1.199) 2.938 2.708 ( 0.000 -2.865 1.188) 3.101 2.800 ( 0.000 4.603 0.371) 4.618 2.824 ( 0.000 4.820 -2.181) 5.290 2.871 ( 0.000 2.850 -1.468) 3.206 2.907 ( 0.000 4.078 -3.933) 5.666 3.100 ( 0.000 -1.145 0.986) 1.511 3.130 ( 0.000 -3.240 -1.504) 3.572 3.198 ( 0.000 -0.972 -0.387) 1.046 3.216 ( 0.000 -0.965 -2.116) 2.326 3.284 ( 0.000 6.565 2.284) 6.951 3.312 ( 0.000 5.402 0.077) 5.403 3.466 ( 0.000 4.110 1.451) 4.358 3.475 ( 0.000 3.232 0.855) 3.343 3.985 ( 0.000 2.944 2.758) 4.034 4.002 ( 0.000 5.132 1.158) 5.261 4.015 ( 0.000 0.800 0.437) 0.911 4.018 ( 0.000 4.080 0.486) 4.108 4.136 ( 0.000 2.556 -1.251) 2.845 4.180 ( 0.000 1.239 -5.117) 5.265 4.221 ( 0.000 2.569 4.026) 4.776 4.269 ( 0.000 -0.188 1.298) 1.312 4.288 ( 0.000 1.885 2.381) 3.037 4.296 ( 0.000 2.412 -2.148) 3.230 4.302 ( 0.000 -0.675 -1.974) 2.086 4.333 ( 0.000 0.915 -0.749) 1.183 4.433 ( 0.000 0.708 1.124) 1.328 4.475 ( 0.000 -0.398 -0.964) 1.043 4.478 ( 0.000 0.420 -1.031) 1.113 4.492 ( 0.000 0.551 1.175) 1.297 4.492 ( 0.000 3.479 -3.180) 4.713 4.519 ( 0.000 0.474 -0.764) 0.899 4.579 ( 0.000 1.735 0.677) 1.862 4.587 ( 0.000 1.558 -0.442) 1.619 4.668 ( 0.000 0.473 3.976) 4.004 4.696 ( 0.000 -0.121 2.056) 2.059 4.728 ( 0.000 -2.206 0.277) 2.224 4.747 ( 0.000 -1.287 2.771) 3.055 4.786 ( 0.000 -1.097 -3.931) 4.081 4.822 ( 0.000 -1.168 -3.507) 3.697 4.908 ( 0.000 0.345 -0.096) 0.358 4.928 ( 0.000 -0.783 -1.263) 1.486 4.946 ( 0.000 1.849 0.285) 1.871 4.957 ( 0.000 0.327 -0.990) 1.042 5.017 ( 0.000 -3.690 0.791) 3.774 5.027 ( 0.000 -2.545 0.471) 2.588 5.074 ( 0.000 -2.253 -0.159) 2.259 5.093 ( 0.000 -1.609 -2.455) 2.935 5.271 ( 0.000 -8.283 2.641) 8.694 5.294 ( 0.000 -6.992 0.368) 7.001 5.713 ( 0.000 -0.762 0.715) 1.045 5.728 ( 0.000 -1.399 -0.496) 1.484 5.740 ( 0.000 -0.918 1.005) 1.361 5.761 ( 0.000 -2.062 -0.668) 2.167 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.25 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 4.595 -0.358 2.015) 5.031 0.668 ( 4.059 -1.658 -2.987) 5.305 0.899 ( -4.914 -1.728 2.144) 5.633 0.936 ( -3.939 -2.246 -0.957) 4.635 1.181 ( 0.627 -1.526 0.459) 1.712 1.194 ( 0.951 -1.521 -0.589) 1.888 1.232 ( -1.197 -0.344 0.682) 1.421 1.246 ( -0.680 -0.812 -0.398) 1.131 1.413 ( -0.965 4.813 0.014) 4.909 1.421 ( -1.499 4.889 -0.505) 5.139 1.475 ( -0.009 4.036 0.924) 4.140 1.486 ( 1.061 4.818 0.373) 4.947 1.510 ( 2.824 0.442 2.634) 3.887 1.576 ( 1.286 2.811 -0.118) 3.093 1.643 ( 3.969 -0.204 -1.815) 4.369 1.672 ( -0.297 5.427 -2.123) 5.835 1.752 ( -0.124 0.059 1.488) 1.495 1.779 ( 0.661 -1.752 1.230) 2.240 1.818 ( -1.092 -2.560 -0.103) 2.785 1.831 ( -1.867 2.096 -0.895) 2.946 1.894 ( -0.789 -2.564 -0.554) 2.739 1.942 ( -2.039 4.693 -3.396) 6.141 1.978 ( -1.793 -3.852 -0.036) 4.249 2.050 ( -3.184 -3.235 -6.166) 7.656 2.129 ( 2.060 3.970 5.615) 7.179 2.215 ( -1.859 2.168 -1.172) 3.087 2.418 ( 2.789 -3.165 4.227) 5.972 2.453 ( 2.507 -4.342 1.281) 5.175 2.484 ( 0.536 -0.891 2.847) 3.031 2.535 ( -1.816 -2.543 -0.849) 3.238 2.659 ( -3.700 -2.892 1.020) 4.806 2.661 ( -3.937 -3.191 0.752) 5.123 2.824 ( 1.319 3.837 0.260) 4.066 2.863 ( 0.232 3.048 -0.162) 3.061 2.865 ( 2.173 2.987 -2.674) 4.561 2.919 ( 0.485 2.417 -3.544) 4.318 3.149 ( 4.015 0.300 0.723) 4.090 3.166 ( 3.084 -0.623 -0.693) 3.222 3.221 ( 1.127 2.896 -0.301) 3.122 3.236 ( 0.720 1.435 -1.681) 2.324 3.353 ( 6.214 3.710 1.195) 7.335 3.364 ( 5.083 3.577 0.438) 6.231 3.475 ( 0.912 4.352 1.123) 4.586 3.483 ( 0.786 4.100 0.719) 4.237 3.926 ( -3.661 3.073 1.827) 5.117 3.949 ( -3.495 3.634 -0.362) 5.055 4.021 ( -2.319 0.891 1.319) 2.813 4.026 ( -1.121 -0.937 0.510) 1.548 4.114 ( -2.935 3.322 -0.946) 4.533 4.136 ( -3.957 3.691 -1.849) 5.719 4.170 ( -2.458 4.017 1.671) 4.997 4.189 ( -2.981 3.499 -1.040) 4.713 4.256 ( -0.265 -1.311 2.687) 3.002 4.297 ( -1.405 0.670 0.056) 1.558 4.309 ( -0.894 -0.568 -0.596) 1.215 4.325 ( -0.017 -1.229 -1.375) 1.844 4.439 ( 1.197 1.272 1.562) 2.343 4.468 ( 0.240 0.821 -1.230) 1.498 4.478 ( 0.316 0.393 -1.429) 1.515 4.503 ( 0.678 2.921 -2.877) 4.155 4.526 ( 0.337 1.313 1.465) 1.996 4.551 ( 0.479 1.189 1.267) 1.803 4.561 ( 0.125 0.731 0.112) 0.750 4.619 ( 2.553 1.318 -1.865) 3.425 4.662 ( 1.204 -0.866 2.358) 2.786 4.685 ( -2.125 -2.260 0.612) 3.162 4.749 ( 3.524 0.970 0.855) 3.754 4.786 ( -0.335 0.847 1.045) 1.386 4.804 ( 3.123 -0.661 -1.260) 3.432 4.841 ( -0.686 -1.056 -1.408) 1.889 4.889 ( 0.008 -0.831 -0.669) 1.066 4.901 ( -3.626 -0.928 -1.709) 4.115 4.928 ( -0.120 0.162 -0.386) 0.436 4.943 ( 0.067 0.193 -1.509) 1.523 5.004 ( -0.982 -2.679 0.306) 2.869 5.012 ( -1.223 -2.454 -0.232) 2.751 5.109 ( 3.271 -1.697 1.265) 3.896 5.144 ( 2.685 -2.254 -1.793) 3.938 5.269 ( -0.311 -7.797 1.964) 8.046 5.280 ( -1.278 -6.750 0.875) 6.925 5.716 ( 0.318 -0.724 0.798) 1.123 5.733 ( 0.356 -1.235 -0.404) 1.347 5.735 ( -0.275 -1.071 0.846) 1.392 5.757 ( -0.379 -1.958 -0.724) 2.122 ======================= Grid point 92 (39/42) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -3.321 0.438 -0.503) 3.388 0.709 ( 3.321 0.438 -0.503) 3.388 0.846 ( -2.820 -3.075 0.386) 4.190 0.846 ( 2.820 -3.075 0.386) 4.190 1.202 ( -1.419 -0.574 0.745) 1.702 1.202 ( 1.419 -0.574 0.745) 1.702 1.222 ( -1.447 -1.147 -0.718) 1.981 1.222 ( 1.447 -1.147 -0.718) 1.981 1.403 ( -0.385 5.505 0.798) 5.576 1.403 ( 0.385 5.505 0.798) 5.576 1.486 ( -0.879 4.878 -0.233) 4.962 1.486 ( 0.879 4.878 -0.233) 4.962 1.570 ( -2.007 1.017 2.202) 3.148 1.570 ( 2.007 1.017 2.202) 3.148 1.686 ( -2.001 2.632 0.015) 3.306 1.686 ( 2.001 2.632 0.015) 3.306 1.747 ( -1.108 1.647 0.412) 2.027 1.747 ( 1.108 1.647 0.412) 2.027 1.825 ( -1.681 -1.268 -3.335) 3.944 1.825 ( 1.681 -1.268 -3.335) 3.944 1.900 ( -0.998 -3.080 -0.890) 3.358 1.900 ( 0.998 -3.080 -0.890) 3.358 1.978 ( -2.824 -1.340 -3.238) 4.500 1.978 ( 2.824 -1.340 -3.238) 4.500 2.171 ( -2.239 3.800 2.895) 5.276 2.171 ( 2.239 3.800 2.895) 5.276 2.465 ( -0.934 -4.428 3.589) 5.776 2.465 ( 0.934 -4.428 3.589) 5.776 2.538 ( -1.096 -1.871 -0.371) 2.200 2.538 ( 1.096 -1.871 -0.371) 2.200 2.584 ( -0.428 -3.269 0.367) 3.317 2.584 ( 0.428 -3.269 0.367) 3.317 2.847 ( -0.980 3.086 -0.087) 3.239 2.847 ( 0.980 3.086 -0.087) 3.239 2.910 ( -1.355 1.357 -2.560) 3.199 2.910 ( 1.355 1.357 -2.560) 3.199 3.207 ( -0.466 1.318 0.259) 1.421 3.207 ( 0.466 1.318 0.259) 1.421 3.235 ( -0.534 3.809 -0.748) 3.918 3.235 ( 0.534 3.809 -0.748) 3.918 3.441 ( -0.089 3.813 0.825) 3.902 3.441 ( 0.089 3.813 0.825) 3.902 3.495 ( -0.363 4.824 0.380) 4.852 3.495 ( 0.363 4.824 0.380) 4.852 3.897 ( -1.645 1.261 0.577) 2.152 3.897 ( 1.645 1.261 0.577) 2.152 3.956 ( -1.430 -1.076 -0.173) 1.798 3.956 ( 1.430 -1.076 -0.173) 1.798 4.097 ( -0.792 5.327 0.187) 5.389 4.097 ( 0.792 5.327 0.187) 5.389 4.158 ( -0.590 3.220 0.293) 3.286 4.158 ( 0.590 3.220 0.293) 3.286 4.266 ( -1.174 -0.700 1.554) 2.070 4.266 ( 1.174 -0.700 1.554) 2.070 4.310 ( -0.775 -1.828 -1.310) 2.378 4.310 ( 0.775 -1.828 -1.310) 2.378 4.468 ( -0.837 1.424 0.105) 1.655 4.468 ( 0.837 1.424 0.105) 1.655 4.491 ( -1.016 2.135 -2.050) 3.129 4.491 ( 1.016 2.135 -2.050) 3.129 4.535 ( -1.091 1.230 2.682) 3.146 4.535 ( 1.091 1.230 2.682) 3.146 4.602 ( -2.713 0.466 -1.676) 3.223 4.602 ( 2.713 0.466 -1.676) 3.223 4.696 ( -1.963 -0.358 1.975) 2.807 4.696 ( 1.963 -0.358 1.975) 2.807 4.771 ( -3.826 -1.229 -2.280) 4.620 4.771 ( 3.826 -1.229 -2.280) 4.620 4.821 ( -1.606 0.925 -0.504) 1.921 4.821 ( 1.606 0.925 -0.504) 1.921 4.889 ( -1.313 -0.629 0.039) 1.457 4.889 ( 1.313 -0.629 0.039) 1.457 4.943 ( -0.919 -0.396 -0.331) 1.054 4.943 ( 0.919 -0.396 -0.331) 1.054 4.988 ( -0.666 -2.224 -0.666) 2.415 4.988 ( 0.666 -2.224 -0.666) 2.415 5.165 ( -1.305 -2.388 -0.137) 2.724 5.165 ( 1.305 -2.388 -0.137) 2.724 5.261 ( -0.030 -6.909 1.349) 7.040 5.261 ( 0.030 -6.909 1.349) 7.040 5.725 ( -0.505 -0.704 0.942) 1.280 5.725 ( 0.505 -0.704 0.942) 1.280 5.746 ( -0.642 -1.713 -0.702) 1.960 5.746 ( 0.642 -1.713 -0.702) 1.960 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 -2.051 0.105) 2.054 0.574 ( 0.000 2.051 0.105) 2.054 0.949 ( 0.000 -0.037 0.156) 0.161 0.949 ( 0.000 0.037 0.156) 0.161 1.147 ( 0.000 -0.648 0.024) 0.648 1.147 ( 0.000 0.648 0.024) 0.648 1.242 ( 0.000 -0.213 0.032) 0.215 1.242 ( 0.000 0.213 0.032) 0.215 1.477 ( 0.000 -0.859 -0.567) 1.030 1.477 ( 0.000 0.859 -0.567) 1.030 1.503 ( 0.000 -0.452 0.156) 0.478 1.503 ( 0.000 0.452 0.156) 0.478 1.587 ( 0.000 -3.191 1.818) 3.672 1.587 ( 0.000 3.191 1.818) 3.672 1.617 ( 0.000 -8.355 -1.160) 8.435 1.617 ( 0.000 8.355 -1.160) 8.435 1.766 ( 0.000 -0.209 0.626) 0.660 1.766 ( 0.000 0.209 0.626) 0.660 1.811 ( 0.000 -2.992 -1.806) 3.495 1.811 ( 0.000 2.992 -1.806) 3.495 1.935 ( 0.000 -0.884 2.368) 2.528 1.935 ( 0.000 0.884 2.368) 2.528 2.046 ( 0.000 -1.439 -6.519) 6.676 2.046 ( 0.000 1.439 -6.519) 6.676 2.237 ( 0.000 -4.734 2.555) 5.379 2.237 ( 0.000 4.734 2.555) 5.379 2.362 ( 0.000 -0.145 1.370) 1.378 2.362 ( 0.000 0.145 1.370) 1.378 2.506 ( 0.000 -2.816 4.052) 4.934 2.506 ( 0.000 2.816 4.052) 4.934 2.649 ( 0.000 -0.227 0.598) 0.640 2.649 ( 0.000 0.227 0.598) 0.640 2.857 ( 0.000 -0.951 -0.918) 1.322 2.857 ( 0.000 0.951 -0.918) 1.322 2.908 ( 0.000 -1.618 -2.296) 2.809 2.908 ( 0.000 1.618 -2.296) 2.809 3.131 ( 0.000 -2.680 -0.635) 2.754 3.131 ( 0.000 2.680 -0.635) 2.754 3.158 ( 0.000 -3.067 -2.384) 3.884 3.158 ( 0.000 3.067 -2.384) 3.884 3.420 ( 0.000 -0.047 0.611) 0.613 3.420 ( 0.000 0.047 0.611) 0.613 3.475 ( 0.000 -0.388 1.663) 1.708 3.475 ( 0.000 0.388 1.663) 1.708 4.017 ( 0.000 -0.441 1.688) 1.745 4.017 ( 0.000 0.441 1.688) 1.745 4.063 ( 0.000 -0.034 -0.375) 0.377 4.063 ( 0.000 0.034 -0.375) 0.377 4.186 ( 0.000 -1.129 -0.215) 1.150 4.186 ( 0.000 1.129 -0.215) 1.150 4.245 ( 0.000 -2.303 0.301) 2.322 4.245 ( 0.000 2.303 0.301) 2.322 4.319 ( 0.000 -2.904 1.328) 3.193 4.319 ( 0.000 2.904 1.328) 3.193 4.340 ( 0.000 -1.241 0.308) 1.279 4.340 ( 0.000 1.241 0.308) 1.279 4.437 ( 0.000 -1.934 -0.658) 2.042 4.437 ( 0.000 1.934 -0.658) 2.042 4.496 ( 0.000 -1.522 -1.990) 2.506 4.496 ( 0.000 1.522 -1.990) 2.506 4.546 ( 0.000 -1.205 -0.675) 1.381 4.546 ( 0.000 1.205 -0.675) 1.381 4.599 ( 0.000 -0.160 -1.349) 1.358 4.599 ( 0.000 0.160 -1.349) 1.358 4.678 ( 0.000 -0.911 3.435) 3.553 4.678 ( 0.000 0.911 3.435) 3.553 4.717 ( 0.000 -1.177 1.577) 1.968 4.717 ( 0.000 1.177 1.577) 1.968 4.786 ( 0.000 -1.506 -3.138) 3.480 4.786 ( 0.000 1.506 -3.138) 3.480 4.913 ( 0.000 -0.415 -1.771) 1.819 4.913 ( 0.000 0.415 -1.771) 1.819 4.965 ( 0.000 -1.080 0.925) 1.422 4.965 ( 0.000 1.080 0.925) 1.422 4.992 ( 0.000 -1.350 -0.794) 1.566 4.992 ( 0.000 1.350 -0.794) 1.566 5.063 ( 0.000 -1.904 1.388) 2.356 5.063 ( 0.000 1.904 1.388) 2.356 5.188 ( 0.000 -1.913 -0.147) 1.919 5.188 ( 0.000 1.913 -0.147) 1.919 5.710 ( 0.000 -0.389 0.136) 0.412 5.710 ( 0.000 0.389 0.136) 0.412 5.735 ( 0.000 -0.465 0.255) 0.531 5.735 ( 0.000 0.465 0.255) 0.531 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 5.233 -1.978 0.016) 5.594 0.630 ( 5.233 1.978 0.016) 5.594 0.891 ( -5.117 -1.324 -0.028) 5.286 0.891 ( -5.117 1.324 -0.028) 5.286 1.167 ( 1.536 -0.522 0.155) 1.629 1.167 ( 1.536 0.522 0.155) 1.629 1.230 ( -1.128 -0.411 0.026) 1.201 1.230 ( -1.128 0.411 0.026) 1.201 1.475 ( 0.799 -1.771 2.177) 2.918 1.475 ( 0.799 1.771 2.177) 2.918 1.542 ( 2.196 -2.319 -0.641) 3.257 1.542 ( 2.196 2.319 -0.641) 3.257 1.579 ( -0.615 -2.091 1.321) 2.549 1.579 ( -0.615 2.091 1.321) 2.549 1.628 ( 0.529 -7.364 -1.558) 7.546 1.628 ( 0.529 7.364 -1.558) 7.546 1.767 ( 0.377 -0.650 -0.016) 0.752 1.767 ( 0.377 0.650 -0.016) 0.752 1.819 ( 0.378 -2.941 -1.625) 3.381 1.819 ( 0.378 2.941 -1.625) 3.381 1.901 ( -1.851 -3.556 0.813) 4.090 1.901 ( -1.851 3.556 0.813) 4.090 2.003 ( -3.757 -1.989 -6.000) 7.354 2.003 ( -3.757 1.989 -6.000) 7.354 2.265 ( 2.392 -3.795 3.065) 5.433 2.265 ( 2.392 3.795 3.065) 5.433 2.364 ( -0.666 -1.105 3.322) 3.564 2.364 ( -0.666 1.105 3.322) 3.564 2.485 ( -0.251 -1.689 1.921) 2.570 2.485 ( -0.251 1.689 1.921) 2.570 2.613 ( -3.283 -0.100 0.508) 3.323 2.613 ( -3.283 0.100 0.508) 3.323 2.874 ( 1.029 -1.313 -1.013) 1.951 2.874 ( 1.029 1.313 -1.013) 1.951 2.901 ( -0.534 -1.844 -1.797) 2.629 2.901 ( -0.534 1.844 -1.797) 2.629 3.196 ( 4.816 -2.904 -1.020) 5.715 3.196 ( 4.816 2.904 -1.020) 5.715 3.211 ( 3.836 -2.896 -2.184) 5.279 3.211 ( 3.836 2.896 -2.184) 5.279 3.449 ( 3.050 -0.534 0.825) 3.205 3.449 ( 3.050 0.534 0.825) 3.205 3.496 ( 2.050 -0.785 1.636) 2.737 3.496 ( 2.050 0.785 1.636) 2.737 3.984 ( -3.355 -2.292 1.132) 4.218 3.984 ( -3.355 2.292 1.132) 4.218 4.009 ( -4.950 -1.555 -0.619) 5.225 4.009 ( -4.950 1.555 -0.619) 5.225 4.180 ( -0.373 -0.897 0.123) 0.979 4.180 ( -0.373 0.897 0.123) 0.979 4.226 ( -1.733 -0.381 0.441) 1.829 4.226 ( -1.733 0.381 0.441) 1.829 4.273 ( -2.912 -3.065 1.463) 4.474 4.273 ( -2.912 3.065 1.463) 4.474 4.296 ( -2.222 -1.156 -0.331) 2.527 4.296 ( -2.222 1.156 -0.331) 2.527 4.466 ( 1.969 -1.569 0.635) 2.597 4.466 ( 1.969 1.569 0.635) 2.597 4.506 ( 0.864 -1.944 -2.072) 2.970 4.506 ( 0.864 1.944 -2.072) 2.970 4.555 ( -0.126 -1.280 1.111) 1.700 4.555 ( -0.126 1.280 1.111) 1.700 4.599 ( 0.563 -2.864 -2.652) 3.944 4.599 ( 0.563 2.864 -2.652) 3.944 4.663 ( 0.143 -0.369 1.444) 1.497 4.663 ( 0.143 0.369 1.444) 1.497 4.775 ( 3.379 -1.349 1.422) 3.906 4.775 ( 3.379 1.349 1.422) 3.906 4.828 ( 2.058 -1.263 -1.638) 2.918 4.828 ( 2.058 1.263 -1.638) 2.918 4.867 ( -3.262 -0.493 -0.372) 3.320 4.867 ( -3.262 0.493 -0.372) 3.320 4.945 ( -0.665 -1.105 -0.535) 1.396 4.945 ( -0.665 1.105 -0.535) 1.396 4.971 ( -1.014 -1.286 -0.665) 1.768 4.971 ( -1.014 1.286 -0.665) 1.768 5.115 ( 2.885 -1.773 0.836) 3.488 5.115 ( 2.885 1.773 0.836) 3.488 5.180 ( -0.730 -1.428 0.094) 1.607 5.180 ( -0.730 1.428 0.094) 1.607 5.714 ( 0.380 -0.439 0.154) 0.601 5.714 ( 0.380 0.439 0.154) 0.601 5.732 ( -0.308 -0.508 0.232) 0.638 5.732 ( -0.308 0.508 0.232) 0.638 ======================= Grid point 99 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -5.805 -3.626 -0.110) 6.846 0.762 ( -2.873 -2.605 -0.110) 3.880 0.762 ( 2.873 2.605 -0.110) 3.880 0.762 ( 5.805 3.626 -0.110) 6.846 1.200 ( -1.616 -0.594 0.073) 1.724 1.200 ( -1.140 0.158 0.073) 1.153 1.200 ( 1.140 -0.158 0.073) 1.153 1.200 ( 1.616 0.594 0.072) 1.724 1.515 ( -2.805 -4.284 4.189) 6.616 1.515 ( 2.752 -4.276 4.189) 6.588 1.515 ( -2.752 4.276 4.189) 6.588 1.515 ( 2.805 4.284 4.189) 6.616 1.614 ( -2.092 -6.432 -2.989) 7.394 1.614 ( 2.085 -6.431 -2.989) 7.392 1.614 ( -2.085 6.431 -2.989) 7.392 1.614 ( 2.092 6.432 -2.989) 7.394 1.793 ( -2.155 -2.972 -1.001) 3.805 1.793 ( 2.152 -2.971 -1.001) 3.803 1.793 ( -2.152 2.971 -1.001) 3.803 1.793 ( 2.155 2.972 -1.001) 3.805 1.923 ( -3.037 -3.741 -2.914) 5.632 1.923 ( 1.483 -3.499 -2.914) 4.789 1.923 ( -1.483 3.499 -2.914) 4.789 1.923 ( 3.037 3.741 -2.914) 5.632 2.321 ( -1.243 -8.525 3.977) 9.489 2.321 ( 0.346 -8.504 3.977) 9.395 2.321 ( -0.346 8.504 3.977) 9.395 2.321 ( 1.243 8.525 3.977) 9.489 2.532 ( -3.661 -0.889 0.363) 3.785 2.532 ( -3.287 -0.375 0.363) 3.329 2.532 ( 3.287 0.375 0.363) 3.329 2.532 ( 3.661 0.889 0.363) 3.785 2.890 ( -0.568 -1.793 -1.256) 2.262 2.890 ( 0.565 -1.793 -1.256) 2.261 2.890 ( -0.565 1.793 -1.256) 2.261 2.890 ( 0.568 1.793 -1.256) 2.262 3.255 ( -0.271 -1.869 -1.585) 2.466 3.255 ( 0.271 -1.869 -1.585) 2.466 3.255 ( -0.271 1.869 -1.585) 2.466 3.255 ( 0.271 1.869 -1.585) 2.466 3.519 ( -0.974 -2.366 1.263) 2.853 3.519 ( -0.010 -2.316 1.263) 2.638 3.519 ( 0.010 2.316 1.263) 2.638 3.519 ( 0.974 2.366 1.263) 2.853 3.929 ( -0.514 -1.517 -0.126) 1.607 3.929 ( 0.503 -1.516 -0.126) 1.603 3.929 ( -0.503 1.516 -0.126) 1.603 3.929 ( 0.514 1.517 -0.126) 1.607 4.187 ( -0.781 -2.165 0.771) 2.427 4.187 ( 0.190 -2.132 0.771) 2.275 4.187 ( -0.190 2.132 0.771) 2.275 4.187 ( 0.781 2.165 0.771) 2.427 4.262 ( -0.642 -1.815 0.400) 1.966 4.262 ( 0.257 -1.791 0.400) 1.853 4.262 ( -0.257 1.791 0.400) 1.853 4.262 ( 0.642 1.815 0.400) 1.966 4.501 ( -1.201 -1.375 -0.171) 1.834 4.501 ( 0.530 -1.265 -0.171) 1.382 4.501 ( -0.530 1.265 -0.171) 1.382 4.501 ( 1.202 1.375 -0.171) 1.834 4.575 ( -1.939 -2.352 -0.671) 3.121 4.575 ( 1.748 -2.314 -0.671) 2.977 4.575 ( -1.748 2.314 -0.671) 2.977 4.575 ( 1.939 2.352 -0.671) 3.121 4.727 ( -4.189 -2.423 0.403) 4.856 4.727 ( -2.037 -1.587 0.403) 2.614 4.727 ( 2.037 1.587 0.403) 2.614 4.727 ( 4.189 2.423 0.403) 4.856 4.860 ( -0.840 -2.300 -0.364) 2.476 4.860 ( 0.729 -2.290 -0.364) 2.431 4.860 ( -0.729 2.290 -0.364) 2.431 4.860 ( 0.840 2.300 -0.364) 2.476 4.948 ( -0.720 -1.151 -0.846) 1.600 4.948 ( 0.085 -1.094 -0.846) 1.386 4.948 ( -0.085 1.094 -0.846) 1.386 4.948 ( 0.720 1.151 -0.846) 1.600 5.158 ( -0.851 -2.360 0.472) 2.553 5.158 ( 0.075 -2.321 0.472) 2.370 5.158 ( -0.075 2.321 0.472) 2.370 5.158 ( 0.851 2.360 0.472) 2.553 5.723 ( -0.484 -0.517 0.190) 0.733 5.723 ( 0.476 -0.515 0.190) 0.727 5.723 ( -0.476 0.515 0.190) 0.727 5.723 ( 0.484 0.517 0.190) 0.733 =================== 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 3/12096 10.0 10.177 20.042 14.491 0.000 0.000 0.000 3/12096 20.0 2.899 7.213 3.870 0.000 0.000 0.000 3/12096 30.0 1.671 4.498 2.139 0.000 0.000 0.000 3/12096 40.0 1.187 3.314 1.478 0.000 0.000 0.000 3/12096 50.0 0.933 2.646 1.134 0.000 0.000 0.000 3/12096 60.0 0.775 2.218 0.925 0.000 0.000 0.000 3/12096 70.0 0.668 1.918 0.783 0.000 0.000 0.000 3/12096 80.0 0.589 1.695 0.681 0.000 0.000 0.000 3/12096 90.0 0.527 1.521 0.603 0.000 0.000 0.000 3/12096 100.0 0.478 1.381 0.542 0.000 0.000 0.000 3/12096 110.0 0.438 1.265 0.492 0.000 0.000 0.000 3/12096 120.0 0.404 1.167 0.451 0.000 0.000 0.000 3/12096 130.0 0.375 1.084 0.417 0.000 0.000 0.000 3/12096 140.0 0.350 1.012 0.387 0.000 0.000 0.000 3/12096 150.0 0.328 0.949 0.362 0.000 0.000 0.000 3/12096 160.0 0.309 0.893 0.339 0.000 0.000 0.000 3/12096 170.0 0.292 0.844 0.320 0.000 0.000 0.000 3/12096 180.0 0.276 0.800 0.302 0.000 0.000 0.000 3/12096 190.0 0.262 0.760 0.286 0.000 0.000 0.000 3/12096 200.0 0.250 0.724 0.272 0.000 0.000 0.000 3/12096 210.0 0.238 0.691 0.259 0.000 0.000 0.000 3/12096 220.0 0.228 0.661 0.248 0.000 0.000 0.000 3/12096 230.0 0.219 0.633 0.237 0.000 0.000 0.000 3/12096 240.0 0.210 0.608 0.227 0.000 0.000 0.000 3/12096 250.0 0.202 0.585 0.218 0.000 0.000 0.000 3/12096 260.0 0.194 0.563 0.210 0.000 0.000 0.000 3/12096 270.0 0.187 0.543 0.202 0.000 0.000 0.000 3/12096 280.0 0.181 0.524 0.195 0.000 0.000 0.000 3/12096 290.0 0.175 0.507 0.189 0.000 0.000 0.000 3/12096 300.0 0.169 0.490 0.182 0.000 0.000 0.000 3/12096 310.0 0.164 0.475 0.177 0.000 0.000 0.000 3/12096 320.0 0.159 0.461 0.171 0.000 0.000 0.000 3/12096 330.0 0.154 0.447 0.166 0.000 0.000 0.000 3/12096 340.0 0.150 0.434 0.161 0.000 0.000 0.000 3/12096 350.0 0.145 0.422 0.157 0.000 0.000 0.000 3/12096 360.0 0.142 0.411 0.152 0.000 0.000 0.000 3/12096 370.0 0.138 0.400 0.148 0.000 0.000 0.000 3/12096 380.0 0.134 0.390 0.144 0.000 0.000 0.000 3/12096 390.0 0.131 0.380 0.141 0.000 0.000 0.000 3/12096 400.0 0.128 0.371 0.137 0.000 0.000 0.000 3/12096 410.0 0.125 0.362 0.134 0.000 0.000 0.000 3/12096 420.0 0.122 0.353 0.131 0.000 0.000 0.000 3/12096 430.0 0.119 0.345 0.128 0.000 0.000 0.000 3/12096 440.0 0.116 0.337 0.125 0.000 0.000 0.000 3/12096 450.0 0.114 0.330 0.122 0.000 0.000 0.000 3/12096 460.0 0.111 0.323 0.119 0.000 0.000 0.000 3/12096 470.0 0.109 0.316 0.117 0.000 0.000 0.000 3/12096 480.0 0.107 0.310 0.114 0.000 0.000 0.000 3/12096 490.0 0.105 0.304 0.112 0.000 0.000 0.000 3/12096 500.0 0.103 0.298 0.110 0.000 0.000 0.000 3/12096 510.0 0.101 0.292 0.108 0.000 0.000 0.000 3/12096 520.0 0.099 0.286 0.106 0.000 0.000 0.000 3/12096 530.0 0.097 0.281 0.104 0.000 0.000 0.000 3/12096 540.0 0.095 0.276 0.102 0.000 0.000 0.000 3/12096 550.0 0.093 0.271 0.100 0.000 0.000 0.000 3/12096 560.0 0.092 0.266 0.098 0.000 0.000 0.000 3/12096 570.0 0.090 0.262 0.096 0.000 0.000 0.000 3/12096 580.0 0.089 0.257 0.095 0.000 0.000 0.000 3/12096 590.0 0.087 0.253 0.093 0.000 0.000 0.000 3/12096 600.0 0.086 0.249 0.092 0.000 0.000 0.000 3/12096 610.0 0.084 0.245 0.090 0.000 0.000 0.000 3/12096 620.0 0.083 0.241 0.089 0.000 0.000 0.000 3/12096 630.0 0.082 0.237 0.087 0.000 0.000 0.000 3/12096 640.0 0.080 0.233 0.086 0.000 0.000 0.000 3/12096 650.0 0.079 0.230 0.085 0.000 0.000 0.000 3/12096 660.0 0.078 0.226 0.083 0.000 0.000 0.000 3/12096 670.0 0.077 0.223 0.082 0.000 0.000 0.000 3/12096 680.0 0.076 0.220 0.081 0.000 0.000 0.000 3/12096 690.0 0.075 0.217 0.080 0.000 0.000 0.000 3/12096 700.0 0.074 0.214 0.079 0.000 0.000 0.000 3/12096 710.0 0.073 0.211 0.078 0.000 0.000 0.000 3/12096 720.0 0.072 0.208 0.076 0.000 0.000 0.000 3/12096 730.0 0.071 0.205 0.075 0.000 0.000 0.000 3/12096 740.0 0.070 0.202 0.074 0.000 0.000 0.000 3/12096 750.0 0.069 0.200 0.073 0.000 0.000 0.000 3/12096 760.0 0.068 0.197 0.072 0.000 0.000 0.000 3/12096 770.0 0.067 0.194 0.072 0.000 0.000 0.000 3/12096 780.0 0.066 0.192 0.071 0.000 0.000 0.000 3/12096 790.0 0.065 0.190 0.070 0.000 0.000 0.000 3/12096 800.0 0.064 0.187 0.069 0.000 0.000 0.000 3/12096 810.0 0.064 0.185 0.068 0.000 0.000 0.000 3/12096 820.0 0.063 0.183 0.067 0.000 0.000 0.000 3/12096 830.0 0.062 0.180 0.066 0.000 0.000 0.000 3/12096 840.0 0.061 0.178 0.066 0.000 0.000 0.000 3/12096 850.0 0.061 0.176 0.065 0.000 0.000 0.000 3/12096 860.0 0.060 0.174 0.064 0.000 0.000 0.000 3/12096 870.0 0.059 0.172 0.063 0.000 0.000 0.000 3/12096 880.0 0.059 0.170 0.063 0.000 0.000 0.000 3/12096 890.0 0.058 0.168 0.062 0.000 0.000 0.000 3/12096 900.0 0.057 0.167 0.061 0.000 0.000 0.000 3/12096 910.0 0.057 0.165 0.061 0.000 0.000 0.000 3/12096 920.0 0.056 0.163 0.060 0.000 0.000 0.000 3/12096 930.0 0.055 0.161 0.059 0.000 0.000 0.000 3/12096 940.0 0.055 0.160 0.059 0.000 0.000 0.000 3/12096 950.0 0.054 0.158 0.058 0.000 0.000 0.000 3/12096 960.0 0.054 0.156 0.057 0.000 0.000 0.000 3/12096 970.0 0.053 0.155 0.057 0.000 0.000 0.000 3/12096 980.0 0.053 0.153 0.056 0.000 0.000 0.000 3/12096 990.0 0.052 0.152 0.056 0.000 0.000 0.000 3/12096 1000.0 0.052 0.150 0.055 0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m4123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:48:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|