----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:37:19]------------------------- 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 3 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.148481551909741 -2.930168689999999 0.000000000000000 b 6.148481551909741 2.930168689999999 0.000000000000000 c -1.965746474965198 0.000000000000000 9.719758337362723 Atomic positions (fractional): *1 Rb 0.23695676136361 0.76304323863639 0.25000000000000 85.468 2 Rb 0.76304323863639 0.23695676136361 0.75000000000000 85.468 *3 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 4 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 *5 Cl 0.32023952734966 0.80318974663588 0.92945246183568 35.453 *6 Cl 0.80481759604278 0.73039331254898 0.84902063081634 35.453 7 Cl 0.19681025336412 0.67976047265034 0.57054753816432 35.453 8 Cl 0.67976047265034 0.19681025336412 0.07054753816432 35.453 9 Cl 0.19518240395722 0.26960668745102 0.15097936918366 35.453 10 Cl 0.26960668745102 0.19518240395722 0.65097936918366 35.453 11 Cl 0.73039331254898 0.80481759604278 0.34902063081634 35.453 12 Cl 0.80318974663588 0.32023952734966 0.42945246183568 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.296963103819483 0.000000000000000 0.000000000000000 b 0.000000000000000 5.860337379999999 0.000000000000000 c -1.965746474965198 0.000000000000000 9.719758337362723 Atomic positions (fractional): *1 Rb 0.00000000000000 0.76304323863639 0.25000000000000 85.468 > 1 2 Rb 0.00000000000000 0.23695676136361 0.75000000000000 85.468 > 2 3 Rb 0.50000000000000 0.26304323863639 0.25000000000000 85.468 > 1 4 Rb 0.50000000000000 0.73695676136361 0.75000000000000 85.468 > 2 *5 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 3 6 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 4 7 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 3 8 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 4 *9 Cl 0.06171463699277 0.74147510964311 0.92945246183568 35.453 > 5 *10 Cl 0.26760545429588 0.46278785825310 0.84902063081634 35.453 > 6 11 Cl 0.43828536300723 0.24147510964311 0.57054753816432 35.453 > 7 12 Cl 0.43828536300723 0.75852489035689 0.07054753816432 35.453 > 8 13 Cl 0.23239454570412 0.03721214174690 0.15097936918366 35.453 > 9 14 Cl 0.23239454570412 0.96278785825310 0.65097936918366 35.453 > 10 15 Cl 0.26760545429588 0.53721214174690 0.34902063081634 35.453 > 11 16 Cl 0.06171463699277 0.25852489035689 0.42945246183568 35.453 > 12 17 Cl 0.56171463699277 0.24147510964311 0.92945246183568 35.453 > 5 18 Cl 0.76760545429588 0.96278785825310 0.84902063081634 35.453 > 6 19 Cl 0.93828536300723 0.74147510964311 0.57054753816432 35.453 > 7 20 Cl 0.93828536300723 0.25852489035689 0.07054753816432 35.453 > 8 21 Cl 0.73239454570412 0.53721214174690 0.15097936918366 35.453 > 9 22 Cl 0.73239454570412 0.46278785825310 0.65097936918366 35.453 > 10 23 Cl 0.76760545429588 0.03721214174690 0.34902063081634 35.453 > 11 24 Cl 0.56171463699277 0.75852489035689 0.42945246183568 35.453 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.296963103819483 0.000000000000000 0.000000000000000 b 0.000000000000000 17.581012139999999 0.000000000000000 c -3.931492949930396 0.000000000000000 19.439516674725446 Atomic positions (fractional): *1 Rb 0.00000000000000 0.25434774621213 0.12500000000000 85.468 > 1 2 Rb 0.00000000000000 0.58768107954546 0.12500000000000 85.468 > 1 3 Rb 0.00000000000000 0.92101441287880 0.12500000000000 85.468 > 1 4 Rb 0.00000000000000 0.25434774621213 0.62500000000000 85.468 > 1 5 Rb 0.00000000000000 0.58768107954546 0.62500000000000 85.468 > 1 6 Rb 0.00000000000000 0.92101441287880 0.62500000000000 85.468 > 1 7 Rb 0.00000000000000 0.07898558712120 0.37500000000000 85.468 > 2 8 Rb 0.00000000000000 0.41231892045454 0.37500000000000 85.468 > 2 9 Rb 0.00000000000000 0.74565225378787 0.37500000000000 85.468 > 2 10 Rb 0.00000000000000 0.07898558712120 0.87500000000000 85.468 > 2 11 Rb 0.00000000000000 0.41231892045454 0.87500000000000 85.468 > 2 12 Rb 0.00000000000000 0.74565225378787 0.87500000000000 85.468 > 2 13 Rb 0.50000000000000 0.08768107954546 0.12500000000000 85.468 > 1 14 Rb 0.50000000000000 0.42101441287880 0.12500000000000 85.468 > 1 15 Rb 0.50000000000000 0.75434774621213 0.12500000000000 85.468 > 1 16 Rb 0.50000000000000 0.08768107954546 0.62500000000000 85.468 > 1 17 Rb 0.50000000000000 0.42101441287880 0.62500000000000 85.468 > 1 18 Rb 0.50000000000000 0.75434774621213 0.62500000000000 85.468 > 1 19 Rb 0.50000000000000 0.24565225378787 0.37500000000000 85.468 > 2 20 Rb 0.50000000000000 0.57898558712120 0.37500000000000 85.468 > 2 21 Rb 0.50000000000000 0.91231892045454 0.37500000000000 85.468 > 2 22 Rb 0.50000000000000 0.24565225378787 0.87500000000000 85.468 > 2 23 Rb 0.50000000000000 0.57898558712120 0.87500000000000 85.468 > 2 24 Rb 0.50000000000000 0.91231892045454 0.87500000000000 85.468 > 2 *25 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 3 26 Au 0.25000000000000 0.58333333333333 0.00000000000000 196.967 > 3 27 Au 0.25000000000000 0.91666666666667 0.00000000000000 196.967 > 3 28 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 3 29 Au 0.25000000000000 0.58333333333333 0.50000000000000 196.967 > 3 30 Au 0.25000000000000 0.91666666666667 0.50000000000000 196.967 > 3 31 Au 0.25000000000000 0.08333333333333 0.25000000000000 196.967 > 4 32 Au 0.25000000000000 0.41666666666667 0.25000000000000 196.967 > 4 33 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 4 34 Au 0.25000000000000 0.08333333333333 0.75000000000000 196.967 > 4 35 Au 0.25000000000000 0.41666666666667 0.75000000000000 196.967 > 4 36 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 4 37 Au 0.75000000000000 0.08333333333333 0.00000000000000 196.967 > 3 38 Au 0.75000000000000 0.41666666666667 0.00000000000000 196.967 > 3 39 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 3 40 Au 0.75000000000000 0.08333333333333 0.50000000000000 196.967 > 3 41 Au 0.75000000000000 0.41666666666667 0.50000000000000 196.967 > 3 42 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 3 43 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 4 44 Au 0.75000000000000 0.58333333333333 0.25000000000000 196.967 > 4 45 Au 0.75000000000000 0.91666666666667 0.25000000000000 196.967 > 4 46 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 4 47 Au 0.75000000000000 0.58333333333333 0.75000000000000 196.967 > 4 48 Au 0.75000000000000 0.91666666666667 0.75000000000000 196.967 > 4 *49 Cl 0.06171463699277 0.24715836988104 0.46472623091784 35.453 > 5 50 Cl 0.06171463699277 0.58049170321437 0.46472623091784 35.453 > 5 51 Cl 0.06171463699277 0.91382503654770 0.46472623091784 35.453 > 5 52 Cl 0.06171463699277 0.24715836988104 0.96472623091784 35.453 > 5 53 Cl 0.06171463699277 0.58049170321437 0.96472623091784 35.453 > 5 54 Cl 0.06171463699277 0.91382503654770 0.96472623091784 35.453 > 5 *55 Cl 0.26760545429588 0.15426261941770 0.42451031540817 35.453 > 6 56 Cl 0.26760545429588 0.48759595275103 0.42451031540817 35.453 > 6 57 Cl 0.26760545429588 0.82092928608437 0.42451031540817 35.453 > 6 58 Cl 0.26760545429588 0.15426261941770 0.92451031540817 35.453 > 6 59 Cl 0.26760545429588 0.48759595275103 0.92451031540817 35.453 > 6 60 Cl 0.26760545429588 0.82092928608437 0.92451031540817 35.453 > 6 61 Cl 0.43828536300723 0.08049170321437 0.28527376908216 35.453 > 7 62 Cl 0.43828536300723 0.41382503654770 0.28527376908216 35.453 > 7 63 Cl 0.43828536300723 0.74715836988104 0.28527376908216 35.453 > 7 64 Cl 0.43828536300723 0.08049170321437 0.78527376908216 35.453 > 7 65 Cl 0.43828536300723 0.41382503654770 0.78527376908216 35.453 > 7 66 Cl 0.43828536300723 0.74715836988104 0.78527376908216 35.453 > 7 67 Cl 0.43828536300723 0.25284163011896 0.03527376908216 35.453 > 8 68 Cl 0.43828536300723 0.58617496345230 0.03527376908216 35.453 > 8 69 Cl 0.43828536300723 0.91950829678563 0.03527376908216 35.453 > 8 70 Cl 0.43828536300723 0.25284163011896 0.53527376908216 35.453 > 8 71 Cl 0.43828536300723 0.58617496345230 0.53527376908216 35.453 > 8 72 Cl 0.43828536300723 0.91950829678563 0.53527376908216 35.453 > 8 73 Cl 0.23239454570412 0.01240404724897 0.07548968459183 35.453 > 9 74 Cl 0.23239454570412 0.34573738058230 0.07548968459183 35.453 > 9 75 Cl 0.23239454570412 0.67907071391563 0.07548968459183 35.453 > 9 76 Cl 0.23239454570412 0.01240404724897 0.57548968459183 35.453 > 9 77 Cl 0.23239454570412 0.34573738058230 0.57548968459183 35.453 > 9 78 Cl 0.23239454570412 0.67907071391563 0.57548968459183 35.453 > 9 79 Cl 0.23239454570412 0.32092928608437 0.32548968459183 35.453 > 10 80 Cl 0.23239454570412 0.65426261941770 0.32548968459183 35.453 > 10 81 Cl 0.23239454570412 0.98759595275103 0.32548968459183 35.453 > 10 82 Cl 0.23239454570412 0.32092928608437 0.82548968459183 35.453 > 10 83 Cl 0.23239454570412 0.65426261941770 0.82548968459183 35.453 > 10 84 Cl 0.23239454570412 0.98759595275103 0.82548968459183 35.453 > 10 85 Cl 0.26760545429588 0.17907071391563 0.17451031540817 35.453 > 11 86 Cl 0.26760545429588 0.51240404724897 0.17451031540817 35.453 > 11 87 Cl 0.26760545429588 0.84573738058230 0.17451031540817 35.453 > 11 88 Cl 0.26760545429588 0.17907071391563 0.67451031540817 35.453 > 11 89 Cl 0.26760545429588 0.51240404724897 0.67451031540817 35.453 > 11 90 Cl 0.26760545429588 0.84573738058230 0.67451031540817 35.453 > 11 91 Cl 0.06171463699277 0.08617496345230 0.21472623091784 35.453 > 12 92 Cl 0.06171463699277 0.41950829678563 0.21472623091784 35.453 > 12 93 Cl 0.06171463699277 0.75284163011896 0.21472623091784 35.453 > 12 94 Cl 0.06171463699277 0.08617496345230 0.71472623091784 35.453 > 12 95 Cl 0.06171463699277 0.41950829678563 0.71472623091784 35.453 > 12 96 Cl 0.06171463699277 0.75284163011896 0.71472623091784 35.453 > 12 97 Cl 0.56171463699277 0.08049170321437 0.46472623091784 35.453 > 5 98 Cl 0.56171463699277 0.41382503654770 0.46472623091784 35.453 > 5 99 Cl 0.56171463699277 0.74715836988104 0.46472623091784 35.453 > 5 100 Cl 0.56171463699277 0.08049170321437 0.96472623091784 35.453 > 5 101 Cl 0.56171463699277 0.41382503654770 0.96472623091784 35.453 > 5 102 Cl 0.56171463699277 0.74715836988104 0.96472623091784 35.453 > 5 103 Cl 0.76760545429588 0.32092928608437 0.42451031540817 35.453 > 6 104 Cl 0.76760545429588 0.65426261941770 0.42451031540817 35.453 > 6 105 Cl 0.76760545429588 0.98759595275103 0.42451031540817 35.453 > 6 106 Cl 0.76760545429588 0.32092928608437 0.92451031540817 35.453 > 6 107 Cl 0.76760545429588 0.65426261941770 0.92451031540817 35.453 > 6 108 Cl 0.76760545429588 0.98759595275103 0.92451031540817 35.453 > 6 109 Cl 0.93828536300723 0.24715836988104 0.28527376908216 35.453 > 7 110 Cl 0.93828536300723 0.58049170321437 0.28527376908216 35.453 > 7 111 Cl 0.93828536300723 0.91382503654770 0.28527376908216 35.453 > 7 112 Cl 0.93828536300723 0.24715836988104 0.78527376908216 35.453 > 7 113 Cl 0.93828536300723 0.58049170321437 0.78527376908216 35.453 > 7 114 Cl 0.93828536300723 0.91382503654770 0.78527376908216 35.453 > 7 115 Cl 0.93828536300723 0.08617496345230 0.03527376908216 35.453 > 8 116 Cl 0.93828536300723 0.41950829678563 0.03527376908216 35.453 > 8 117 Cl 0.93828536300723 0.75284163011896 0.03527376908216 35.453 > 8 118 Cl 0.93828536300723 0.08617496345230 0.53527376908216 35.453 > 8 119 Cl 0.93828536300723 0.41950829678563 0.53527376908216 35.453 > 8 120 Cl 0.93828536300723 0.75284163011896 0.53527376908216 35.453 > 8 121 Cl 0.73239454570412 0.17907071391563 0.07548968459183 35.453 > 9 122 Cl 0.73239454570412 0.51240404724897 0.07548968459183 35.453 > 9 123 Cl 0.73239454570412 0.84573738058230 0.07548968459183 35.453 > 9 124 Cl 0.73239454570412 0.17907071391563 0.57548968459183 35.453 > 9 125 Cl 0.73239454570412 0.51240404724897 0.57548968459183 35.453 > 9 126 Cl 0.73239454570412 0.84573738058230 0.57548968459183 35.453 > 9 127 Cl 0.73239454570412 0.15426261941770 0.32548968459183 35.453 > 10 128 Cl 0.73239454570412 0.48759595275103 0.32548968459183 35.453 > 10 129 Cl 0.73239454570412 0.82092928608437 0.32548968459183 35.453 > 10 130 Cl 0.73239454570412 0.15426261941770 0.82548968459183 35.453 > 10 131 Cl 0.73239454570412 0.48759595275103 0.82548968459183 35.453 > 10 132 Cl 0.73239454570412 0.82092928608437 0.82548968459183 35.453 > 10 133 Cl 0.76760545429588 0.01240404724897 0.17451031540817 35.453 > 11 134 Cl 0.76760545429588 0.34573738058230 0.17451031540817 35.453 > 11 135 Cl 0.76760545429588 0.67907071391563 0.17451031540817 35.453 > 11 136 Cl 0.76760545429588 0.01240404724897 0.67451031540817 35.453 > 11 137 Cl 0.76760545429588 0.34573738058230 0.67451031540817 35.453 > 11 138 Cl 0.76760545429588 0.67907071391563 0.67451031540817 35.453 > 11 139 Cl 0.56171463699277 0.25284163011896 0.21472623091784 35.453 > 12 140 Cl 0.56171463699277 0.58617496345230 0.21472623091784 35.453 > 12 141 Cl 0.56171463699277 0.91950829678563 0.21472623091784 35.453 > 12 142 Cl 0.56171463699277 0.25284163011896 0.71472623091784 35.453 > 12 143 Cl 0.56171463699277 0.58617496345230 0.71472623091784 35.453 > 12 144 Cl 0.56171463699277 0.91950829678563 0.71472623091784 35.453 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6623097 0.0000000 0.1132450 0.0000000 3.1755571 0.0000000 0.1132457 0.0000000 3.3961710 -------------------------- Born effective charges -------------------------- 1 Rb 1.3249515 0.0000000 -0.0342422 0.0000000 1.2748768 0.0000000 -0.0211951 0.0000000 1.2765887 2 Rb 1.3249515 0.0000000 -0.0342422 0.0000000 1.2748768 0.0000000 -0.0211951 0.0000000 1.2765887 3 Au 1.7117160 -0.2537103 0.1400751 -0.2735317 0.8949168 0.3657329 0.1490348 0.7875159 1.1258172 4 Au 1.7117160 0.2537103 0.1400751 0.2735317 0.8949168 -0.3657329 0.1490348 -0.7875159 1.1258172 5 Cl -1.1514329 -0.1086702 -0.2604311 -0.0250106 -0.2825848 0.1435813 -0.2711870 0.1045146 -0.3937924 6 Cl -0.3669009 0.1270892 0.2075146 0.0923203 -0.8023120 -0.2164985 0.2072671 -0.3006198 -0.8074105 7 Cl -1.1514329 0.1086702 -0.2604311 0.0250106 -0.2825848 -0.1435813 -0.2711870 -0.1045146 -0.3937924 8 Cl -1.1514329 -0.1086702 -0.2604311 -0.0250106 -0.2825848 0.1435813 -0.2711870 0.1045146 -0.3937924 9 Cl -0.3669009 0.1270892 0.2075146 0.0923203 -0.8023120 -0.2164985 0.2072671 -0.3006198 -0.8074105 10 Cl -0.3669009 -0.1270892 0.2075146 -0.0923203 -0.8023120 0.2164985 0.2072671 0.3006198 -0.8074105 11 Cl -0.3669009 -0.1270892 0.2075146 -0.0923203 -0.8023120 0.2164985 0.2072671 0.3006198 -0.8074105 12 Cl -1.1514329 0.1086702 -0.2604311 0.0250106 -0.2825848 -0.1435813 -0.2711870 -0.1045146 -0.3937924 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 9972/9972 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2046 Number of blocks in projector: 2046 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: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 250 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 250 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 250 Use standard eigh solver. Tree of FC basis block matrices: - (2046, 2015), data: False |-- (250, 246), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (428, 422), data: True |-- (428, 422), data: True |-- (440, 433), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 400 - Time: 4.643 Solver_block: 200 / 400 - Time: 4.717 Solver_block: 300 / 400 - Time: 4.732 Solver_block: 400 / 400 - Time: 4.739 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 18.890 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 9972/9972 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2046 Number of blocks in projector: 2046 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: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 250 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 250 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 250 Use standard eigh solver. Tree of FC basis block matrices: - (2046, 2015), data: False |-- (250, 246), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (428, 422), data: True |-- (428, 422), data: True |-- (440, 433), 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 18:38:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:38:00]------------------------- 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 3 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.148481551909741 -2.930168689999999 0.000000000000000 b 6.148481551909741 2.930168689999999 0.000000000000000 c -1.965746474965198 0.000000000000000 9.719758337362723 Atomic positions (fractional): 1 Rb 0.23695676136361 0.76304323863639 0.25000000000000 85.468 2 Rb 0.76304323863639 0.23695676136361 0.75000000000000 85.468 3 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 4 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 5 Cl 0.32023952734966 0.80318974663588 0.92945246183568 35.453 6 Cl 0.80481759604278 0.73039331254898 0.84902063081634 35.453 7 Cl 0.19681025336412 0.67976047265034 0.57054753816432 35.453 8 Cl 0.67976047265034 0.19681025336412 0.07054753816432 35.453 9 Cl 0.19518240395722 0.26960668745102 0.15097936918366 35.453 10 Cl 0.26960668745102 0.19518240395722 0.65097936918366 35.453 11 Cl 0.73039331254898 0.80481759604278 0.34902063081634 35.453 12 Cl 0.80318974663588 0.32023952734966 0.42945246183568 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.296963103819483 0.000000000000000 0.000000000000000 b 0.000000000000000 17.581012139999999 0.000000000000000 c -3.931492949930396 0.000000000000000 19.439516674725446 Atomic positions (fractional): 1 Rb 0.00000000000000 0.25434774621213 0.12500000000000 85.468 > 1 2 Rb 0.00000000000000 0.58768107954546 0.12500000000000 85.468 > 1 3 Rb 0.00000000000000 0.92101441287880 0.12500000000000 85.468 > 1 4 Rb 0.00000000000000 0.25434774621213 0.62500000000000 85.468 > 1 5 Rb 0.00000000000000 0.58768107954546 0.62500000000000 85.468 > 1 6 Rb 0.00000000000000 0.92101441287880 0.62500000000000 85.468 > 1 7 Rb 0.00000000000000 0.07898558712120 0.37500000000000 85.468 > 7 8 Rb 0.00000000000000 0.41231892045454 0.37500000000000 85.468 > 7 9 Rb 0.00000000000000 0.74565225378787 0.37500000000000 85.468 > 7 10 Rb 0.00000000000000 0.07898558712120 0.87500000000000 85.468 > 7 11 Rb 0.00000000000000 0.41231892045454 0.87500000000000 85.468 > 7 12 Rb 0.00000000000000 0.74565225378787 0.87500000000000 85.468 > 7 13 Rb 0.50000000000000 0.08768107954546 0.12500000000000 85.468 > 1 14 Rb 0.50000000000000 0.42101441287880 0.12500000000000 85.468 > 1 15 Rb 0.50000000000000 0.75434774621213 0.12500000000000 85.468 > 1 16 Rb 0.50000000000000 0.08768107954546 0.62500000000000 85.468 > 1 17 Rb 0.50000000000000 0.42101441287880 0.62500000000000 85.468 > 1 18 Rb 0.50000000000000 0.75434774621213 0.62500000000000 85.468 > 1 19 Rb 0.50000000000000 0.24565225378787 0.37500000000000 85.468 > 7 20 Rb 0.50000000000000 0.57898558712120 0.37500000000000 85.468 > 7 21 Rb 0.50000000000000 0.91231892045454 0.37500000000000 85.468 > 7 22 Rb 0.50000000000000 0.24565225378787 0.87500000000000 85.468 > 7 23 Rb 0.50000000000000 0.57898558712120 0.87500000000000 85.468 > 7 24 Rb 0.50000000000000 0.91231892045454 0.87500000000000 85.468 > 7 25 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 25 26 Au 0.25000000000000 0.58333333333333 0.00000000000000 196.967 > 25 27 Au 0.25000000000000 0.91666666666667 0.00000000000000 196.967 > 25 28 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 25 29 Au 0.25000000000000 0.58333333333333 0.50000000000000 196.967 > 25 30 Au 0.25000000000000 0.91666666666667 0.50000000000000 196.967 > 25 31 Au 0.25000000000000 0.08333333333333 0.25000000000000 196.967 > 31 32 Au 0.25000000000000 0.41666666666667 0.25000000000000 196.967 > 31 33 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 31 34 Au 0.25000000000000 0.08333333333333 0.75000000000000 196.967 > 31 35 Au 0.25000000000000 0.41666666666667 0.75000000000000 196.967 > 31 36 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 31 37 Au 0.75000000000000 0.08333333333333 0.00000000000000 196.967 > 25 38 Au 0.75000000000000 0.41666666666667 0.00000000000000 196.967 > 25 39 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 25 40 Au 0.75000000000000 0.08333333333333 0.50000000000000 196.967 > 25 41 Au 0.75000000000000 0.41666666666667 0.50000000000000 196.967 > 25 42 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 25 43 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 31 44 Au 0.75000000000000 0.58333333333333 0.25000000000000 196.967 > 31 45 Au 0.75000000000000 0.91666666666667 0.25000000000000 196.967 > 31 46 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 31 47 Au 0.75000000000000 0.58333333333333 0.75000000000000 196.967 > 31 48 Au 0.75000000000000 0.91666666666667 0.75000000000000 196.967 > 31 49 Cl 0.06171463699277 0.24715836988104 0.46472623091784 35.453 > 49 50 Cl 0.06171463699277 0.58049170321437 0.46472623091784 35.453 > 49 51 Cl 0.06171463699277 0.91382503654770 0.46472623091784 35.453 > 49 52 Cl 0.06171463699277 0.24715836988104 0.96472623091784 35.453 > 49 53 Cl 0.06171463699277 0.58049170321437 0.96472623091784 35.453 > 49 54 Cl 0.06171463699277 0.91382503654770 0.96472623091784 35.453 > 49 55 Cl 0.26760545429588 0.15426261941770 0.42451031540817 35.453 > 55 56 Cl 0.26760545429588 0.48759595275103 0.42451031540817 35.453 > 55 57 Cl 0.26760545429588 0.82092928608437 0.42451031540817 35.453 > 55 58 Cl 0.26760545429588 0.15426261941770 0.92451031540817 35.453 > 55 59 Cl 0.26760545429588 0.48759595275103 0.92451031540817 35.453 > 55 60 Cl 0.26760545429588 0.82092928608437 0.92451031540817 35.453 > 55 61 Cl 0.43828536300723 0.08049170321437 0.28527376908216 35.453 > 61 62 Cl 0.43828536300723 0.41382503654770 0.28527376908216 35.453 > 61 63 Cl 0.43828536300723 0.74715836988104 0.28527376908216 35.453 > 61 64 Cl 0.43828536300723 0.08049170321437 0.78527376908216 35.453 > 61 65 Cl 0.43828536300723 0.41382503654770 0.78527376908216 35.453 > 61 66 Cl 0.43828536300723 0.74715836988104 0.78527376908216 35.453 > 61 67 Cl 0.43828536300723 0.25284163011896 0.03527376908216 35.453 > 67 68 Cl 0.43828536300723 0.58617496345230 0.03527376908216 35.453 > 67 69 Cl 0.43828536300723 0.91950829678563 0.03527376908216 35.453 > 67 70 Cl 0.43828536300723 0.25284163011896 0.53527376908216 35.453 > 67 71 Cl 0.43828536300723 0.58617496345230 0.53527376908216 35.453 > 67 72 Cl 0.43828536300723 0.91950829678563 0.53527376908216 35.453 > 67 73 Cl 0.23239454570412 0.01240404724897 0.07548968459183 35.453 > 73 74 Cl 0.23239454570412 0.34573738058230 0.07548968459183 35.453 > 73 75 Cl 0.23239454570412 0.67907071391563 0.07548968459183 35.453 > 73 76 Cl 0.23239454570412 0.01240404724897 0.57548968459183 35.453 > 73 77 Cl 0.23239454570412 0.34573738058230 0.57548968459183 35.453 > 73 78 Cl 0.23239454570412 0.67907071391563 0.57548968459183 35.453 > 73 79 Cl 0.23239454570412 0.32092928608437 0.32548968459183 35.453 > 79 80 Cl 0.23239454570412 0.65426261941770 0.32548968459183 35.453 > 79 81 Cl 0.23239454570412 0.98759595275103 0.32548968459183 35.453 > 79 82 Cl 0.23239454570412 0.32092928608437 0.82548968459183 35.453 > 79 83 Cl 0.23239454570412 0.65426261941770 0.82548968459183 35.453 > 79 84 Cl 0.23239454570412 0.98759595275103 0.82548968459183 35.453 > 79 85 Cl 0.26760545429588 0.17907071391563 0.17451031540817 35.453 > 85 86 Cl 0.26760545429588 0.51240404724897 0.17451031540817 35.453 > 85 87 Cl 0.26760545429588 0.84573738058230 0.17451031540817 35.453 > 85 88 Cl 0.26760545429588 0.17907071391563 0.67451031540817 35.453 > 85 89 Cl 0.26760545429588 0.51240404724897 0.67451031540817 35.453 > 85 90 Cl 0.26760545429588 0.84573738058230 0.67451031540817 35.453 > 85 91 Cl 0.06171463699277 0.08617496345230 0.21472623091784 35.453 > 91 92 Cl 0.06171463699277 0.41950829678563 0.21472623091784 35.453 > 91 93 Cl 0.06171463699277 0.75284163011896 0.21472623091784 35.453 > 91 94 Cl 0.06171463699277 0.08617496345230 0.71472623091784 35.453 > 91 95 Cl 0.06171463699277 0.41950829678563 0.71472623091784 35.453 > 91 96 Cl 0.06171463699277 0.75284163011896 0.71472623091784 35.453 > 91 97 Cl 0.56171463699277 0.08049170321437 0.46472623091784 35.453 > 49 98 Cl 0.56171463699277 0.41382503654770 0.46472623091784 35.453 > 49 99 Cl 0.56171463699277 0.74715836988104 0.46472623091784 35.453 > 49 100 Cl 0.56171463699277 0.08049170321437 0.96472623091784 35.453 > 49 101 Cl 0.56171463699277 0.41382503654770 0.96472623091784 35.453 > 49 102 Cl 0.56171463699277 0.74715836988104 0.96472623091784 35.453 > 49 103 Cl 0.76760545429588 0.32092928608437 0.42451031540817 35.453 > 55 104 Cl 0.76760545429588 0.65426261941770 0.42451031540817 35.453 > 55 105 Cl 0.76760545429588 0.98759595275103 0.42451031540817 35.453 > 55 106 Cl 0.76760545429588 0.32092928608437 0.92451031540817 35.453 > 55 107 Cl 0.76760545429588 0.65426261941770 0.92451031540817 35.453 > 55 108 Cl 0.76760545429588 0.98759595275103 0.92451031540817 35.453 > 55 109 Cl 0.93828536300723 0.24715836988104 0.28527376908216 35.453 > 61 110 Cl 0.93828536300723 0.58049170321437 0.28527376908216 35.453 > 61 111 Cl 0.93828536300723 0.91382503654770 0.28527376908216 35.453 > 61 112 Cl 0.93828536300723 0.24715836988104 0.78527376908216 35.453 > 61 113 Cl 0.93828536300723 0.58049170321437 0.78527376908216 35.453 > 61 114 Cl 0.93828536300723 0.91382503654770 0.78527376908216 35.453 > 61 115 Cl 0.93828536300723 0.08617496345230 0.03527376908216 35.453 > 67 116 Cl 0.93828536300723 0.41950829678563 0.03527376908216 35.453 > 67 117 Cl 0.93828536300723 0.75284163011896 0.03527376908216 35.453 > 67 118 Cl 0.93828536300723 0.08617496345230 0.53527376908216 35.453 > 67 119 Cl 0.93828536300723 0.41950829678563 0.53527376908216 35.453 > 67 120 Cl 0.93828536300723 0.75284163011896 0.53527376908216 35.453 > 67 121 Cl 0.73239454570412 0.17907071391563 0.07548968459183 35.453 > 73 122 Cl 0.73239454570412 0.51240404724897 0.07548968459183 35.453 > 73 123 Cl 0.73239454570412 0.84573738058230 0.07548968459183 35.453 > 73 124 Cl 0.73239454570412 0.17907071391563 0.57548968459183 35.453 > 73 125 Cl 0.73239454570412 0.51240404724897 0.57548968459183 35.453 > 73 126 Cl 0.73239454570412 0.84573738058230 0.57548968459183 35.453 > 73 127 Cl 0.73239454570412 0.15426261941770 0.32548968459183 35.453 > 79 128 Cl 0.73239454570412 0.48759595275103 0.32548968459183 35.453 > 79 129 Cl 0.73239454570412 0.82092928608437 0.32548968459183 35.453 > 79 130 Cl 0.73239454570412 0.15426261941770 0.82548968459183 35.453 > 79 131 Cl 0.73239454570412 0.48759595275103 0.82548968459183 35.453 > 79 132 Cl 0.73239454570412 0.82092928608437 0.82548968459183 35.453 > 79 133 Cl 0.76760545429588 0.01240404724897 0.17451031540817 35.453 > 85 134 Cl 0.76760545429588 0.34573738058230 0.17451031540817 35.453 > 85 135 Cl 0.76760545429588 0.67907071391563 0.17451031540817 35.453 > 85 136 Cl 0.76760545429588 0.01240404724897 0.67451031540817 35.453 > 85 137 Cl 0.76760545429588 0.34573738058230 0.67451031540817 35.453 > 85 138 Cl 0.76760545429588 0.67907071391563 0.67451031540817 35.453 > 85 139 Cl 0.56171463699277 0.25284163011896 0.21472623091784 35.453 > 91 140 Cl 0.56171463699277 0.58617496345230 0.21472623091784 35.453 > 91 141 Cl 0.56171463699277 0.91950829678563 0.21472623091784 35.453 > 91 142 Cl 0.56171463699277 0.25284163011896 0.71472623091784 35.453 > 91 143 Cl 0.56171463699277 0.58617496345230 0.71472623091784 35.453 > 91 144 Cl 0.56171463699277 0.91950829678563 0.71472623091784 35.453 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6623097 0.0000000 0.1132450 0.0000000 3.1755571 0.0000000 0.1132457 0.0000000 3.3961710 -------------------------- Born effective charges -------------------------- 1 Rb 1.3249515 0.0000000 -0.0342422 0.0000000 1.2748768 0.0000000 -0.0211951 0.0000000 1.2765887 2 Rb 1.3249515 0.0000000 -0.0342422 0.0000000 1.2748768 0.0000000 -0.0211951 0.0000000 1.2765887 3 Au 1.7117160 -0.2537103 0.1400751 -0.2735317 0.8949168 0.3657329 0.1490348 0.7875159 1.1258172 4 Au 1.7117160 0.2537103 0.1400751 0.2735317 0.8949168 -0.3657329 0.1490348 -0.7875159 1.1258172 5 Cl -1.1514329 -0.1086702 -0.2604311 -0.0250106 -0.2825848 0.1435813 -0.2711870 0.1045146 -0.3937924 6 Cl -0.3669009 0.1270892 0.2075146 0.0923203 -0.8023120 -0.2164985 0.2072671 -0.3006198 -0.8074105 7 Cl -1.1514329 0.1086702 -0.2604311 0.0250106 -0.2825848 -0.1435813 -0.2711870 -0.1045146 -0.3937924 8 Cl -1.1514329 -0.1086702 -0.2604311 -0.0250106 -0.2825848 0.1435813 -0.2711870 0.1045146 -0.3937924 9 Cl -0.3669009 0.1270892 0.2075146 0.0923203 -0.8023120 -0.2164985 0.2072671 -0.3006198 -0.8074105 10 Cl -0.3669009 -0.1270892 0.2075146 -0.0923203 -0.8023120 0.2164985 0.2072671 0.3006198 -0.8074105 11 Cl -0.3669009 -0.1270892 0.2075146 -0.0923203 -0.8023120 0.2164985 0.2072671 0.3006198 -0.8074105 12 Cl -1.1514329 0.1086702 -0.2604311 0.0250106 -0.2825848 -0.1435813 -0.2711870 -0.1045146 -0.3937924 ---------------------------------------------------------------------------- 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] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098] 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] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098] Computing fc3[ 55, 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] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:38:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:38:26]------------------------- 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 3 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.148481551909741 -2.930168689999999 0.000000000000000 b 6.148481551909741 2.930168689999999 0.000000000000000 c -1.965746474965198 0.000000000000000 9.719758337362723 Atomic positions (fractional): 1 Rb 0.23695676136361 0.76304323863639 0.25000000000000 85.468 2 Rb 0.76304323863639 0.23695676136361 0.75000000000000 85.468 3 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 4 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 5 Cl 0.32023952734966 0.80318974663588 0.92945246183568 35.453 6 Cl 0.80481759604278 0.73039331254898 0.84902063081634 35.453 7 Cl 0.19681025336412 0.67976047265034 0.57054753816432 35.453 8 Cl 0.67976047265034 0.19681025336412 0.07054753816432 35.453 9 Cl 0.19518240395722 0.26960668745102 0.15097936918366 35.453 10 Cl 0.26960668745102 0.19518240395722 0.65097936918366 35.453 11 Cl 0.73039331254898 0.80481759604278 0.34902063081634 35.453 12 Cl 0.80318974663588 0.32023952734966 0.42945246183568 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.296963103819483 0.000000000000000 0.000000000000000 b 0.000000000000000 17.581012139999999 0.000000000000000 c -3.931492949930396 0.000000000000000 19.439516674725446 Atomic positions (fractional): 1 Rb 0.00000000000000 0.25434774621213 0.12500000000000 85.468 > 1 2 Rb 0.00000000000000 0.58768107954546 0.12500000000000 85.468 > 1 3 Rb 0.00000000000000 0.92101441287880 0.12500000000000 85.468 > 1 4 Rb 0.00000000000000 0.25434774621213 0.62500000000000 85.468 > 1 5 Rb 0.00000000000000 0.58768107954546 0.62500000000000 85.468 > 1 6 Rb 0.00000000000000 0.92101441287880 0.62500000000000 85.468 > 1 7 Rb 0.00000000000000 0.07898558712120 0.37500000000000 85.468 > 7 8 Rb 0.00000000000000 0.41231892045454 0.37500000000000 85.468 > 7 9 Rb 0.00000000000000 0.74565225378787 0.37500000000000 85.468 > 7 10 Rb 0.00000000000000 0.07898558712120 0.87500000000000 85.468 > 7 11 Rb 0.00000000000000 0.41231892045454 0.87500000000000 85.468 > 7 12 Rb 0.00000000000000 0.74565225378787 0.87500000000000 85.468 > 7 13 Rb 0.50000000000000 0.08768107954546 0.12500000000000 85.468 > 1 14 Rb 0.50000000000000 0.42101441287880 0.12500000000000 85.468 > 1 15 Rb 0.50000000000000 0.75434774621213 0.12500000000000 85.468 > 1 16 Rb 0.50000000000000 0.08768107954546 0.62500000000000 85.468 > 1 17 Rb 0.50000000000000 0.42101441287880 0.62500000000000 85.468 > 1 18 Rb 0.50000000000000 0.75434774621213 0.62500000000000 85.468 > 1 19 Rb 0.50000000000000 0.24565225378787 0.37500000000000 85.468 > 7 20 Rb 0.50000000000000 0.57898558712120 0.37500000000000 85.468 > 7 21 Rb 0.50000000000000 0.91231892045454 0.37500000000000 85.468 > 7 22 Rb 0.50000000000000 0.24565225378787 0.87500000000000 85.468 > 7 23 Rb 0.50000000000000 0.57898558712120 0.87500000000000 85.468 > 7 24 Rb 0.50000000000000 0.91231892045454 0.87500000000000 85.468 > 7 25 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 25 26 Au 0.25000000000000 0.58333333333333 0.00000000000000 196.967 > 25 27 Au 0.25000000000000 0.91666666666667 0.00000000000000 196.967 > 25 28 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 25 29 Au 0.25000000000000 0.58333333333333 0.50000000000000 196.967 > 25 30 Au 0.25000000000000 0.91666666666667 0.50000000000000 196.967 > 25 31 Au 0.25000000000000 0.08333333333333 0.25000000000000 196.967 > 31 32 Au 0.25000000000000 0.41666666666667 0.25000000000000 196.967 > 31 33 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 31 34 Au 0.25000000000000 0.08333333333333 0.75000000000000 196.967 > 31 35 Au 0.25000000000000 0.41666666666667 0.75000000000000 196.967 > 31 36 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 31 37 Au 0.75000000000000 0.08333333333333 0.00000000000000 196.967 > 25 38 Au 0.75000000000000 0.41666666666667 0.00000000000000 196.967 > 25 39 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 25 40 Au 0.75000000000000 0.08333333333333 0.50000000000000 196.967 > 25 41 Au 0.75000000000000 0.41666666666667 0.50000000000000 196.967 > 25 42 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 25 43 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 31 44 Au 0.75000000000000 0.58333333333333 0.25000000000000 196.967 > 31 45 Au 0.75000000000000 0.91666666666667 0.25000000000000 196.967 > 31 46 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 31 47 Au 0.75000000000000 0.58333333333333 0.75000000000000 196.967 > 31 48 Au 0.75000000000000 0.91666666666667 0.75000000000000 196.967 > 31 49 Cl 0.06171463699277 0.24715836988104 0.46472623091784 35.453 > 49 50 Cl 0.06171463699277 0.58049170321437 0.46472623091784 35.453 > 49 51 Cl 0.06171463699277 0.91382503654770 0.46472623091784 35.453 > 49 52 Cl 0.06171463699277 0.24715836988104 0.96472623091784 35.453 > 49 53 Cl 0.06171463699277 0.58049170321437 0.96472623091784 35.453 > 49 54 Cl 0.06171463699277 0.91382503654770 0.96472623091784 35.453 > 49 55 Cl 0.26760545429588 0.15426261941770 0.42451031540817 35.453 > 55 56 Cl 0.26760545429588 0.48759595275103 0.42451031540817 35.453 > 55 57 Cl 0.26760545429588 0.82092928608437 0.42451031540817 35.453 > 55 58 Cl 0.26760545429588 0.15426261941770 0.92451031540817 35.453 > 55 59 Cl 0.26760545429588 0.48759595275103 0.92451031540817 35.453 > 55 60 Cl 0.26760545429588 0.82092928608437 0.92451031540817 35.453 > 55 61 Cl 0.43828536300723 0.08049170321437 0.28527376908216 35.453 > 61 62 Cl 0.43828536300723 0.41382503654770 0.28527376908216 35.453 > 61 63 Cl 0.43828536300723 0.74715836988104 0.28527376908216 35.453 > 61 64 Cl 0.43828536300723 0.08049170321437 0.78527376908216 35.453 > 61 65 Cl 0.43828536300723 0.41382503654770 0.78527376908216 35.453 > 61 66 Cl 0.43828536300723 0.74715836988104 0.78527376908216 35.453 > 61 67 Cl 0.43828536300723 0.25284163011896 0.03527376908216 35.453 > 67 68 Cl 0.43828536300723 0.58617496345230 0.03527376908216 35.453 > 67 69 Cl 0.43828536300723 0.91950829678563 0.03527376908216 35.453 > 67 70 Cl 0.43828536300723 0.25284163011896 0.53527376908216 35.453 > 67 71 Cl 0.43828536300723 0.58617496345230 0.53527376908216 35.453 > 67 72 Cl 0.43828536300723 0.91950829678563 0.53527376908216 35.453 > 67 73 Cl 0.23239454570412 0.01240404724897 0.07548968459183 35.453 > 73 74 Cl 0.23239454570412 0.34573738058230 0.07548968459183 35.453 > 73 75 Cl 0.23239454570412 0.67907071391563 0.07548968459183 35.453 > 73 76 Cl 0.23239454570412 0.01240404724897 0.57548968459183 35.453 > 73 77 Cl 0.23239454570412 0.34573738058230 0.57548968459183 35.453 > 73 78 Cl 0.23239454570412 0.67907071391563 0.57548968459183 35.453 > 73 79 Cl 0.23239454570412 0.32092928608437 0.32548968459183 35.453 > 79 80 Cl 0.23239454570412 0.65426261941770 0.32548968459183 35.453 > 79 81 Cl 0.23239454570412 0.98759595275103 0.32548968459183 35.453 > 79 82 Cl 0.23239454570412 0.32092928608437 0.82548968459183 35.453 > 79 83 Cl 0.23239454570412 0.65426261941770 0.82548968459183 35.453 > 79 84 Cl 0.23239454570412 0.98759595275103 0.82548968459183 35.453 > 79 85 Cl 0.26760545429588 0.17907071391563 0.17451031540817 35.453 > 85 86 Cl 0.26760545429588 0.51240404724897 0.17451031540817 35.453 > 85 87 Cl 0.26760545429588 0.84573738058230 0.17451031540817 35.453 > 85 88 Cl 0.26760545429588 0.17907071391563 0.67451031540817 35.453 > 85 89 Cl 0.26760545429588 0.51240404724897 0.67451031540817 35.453 > 85 90 Cl 0.26760545429588 0.84573738058230 0.67451031540817 35.453 > 85 91 Cl 0.06171463699277 0.08617496345230 0.21472623091784 35.453 > 91 92 Cl 0.06171463699277 0.41950829678563 0.21472623091784 35.453 > 91 93 Cl 0.06171463699277 0.75284163011896 0.21472623091784 35.453 > 91 94 Cl 0.06171463699277 0.08617496345230 0.71472623091784 35.453 > 91 95 Cl 0.06171463699277 0.41950829678563 0.71472623091784 35.453 > 91 96 Cl 0.06171463699277 0.75284163011896 0.71472623091784 35.453 > 91 97 Cl 0.56171463699277 0.08049170321437 0.46472623091784 35.453 > 49 98 Cl 0.56171463699277 0.41382503654770 0.46472623091784 35.453 > 49 99 Cl 0.56171463699277 0.74715836988104 0.46472623091784 35.453 > 49 100 Cl 0.56171463699277 0.08049170321437 0.96472623091784 35.453 > 49 101 Cl 0.56171463699277 0.41382503654770 0.96472623091784 35.453 > 49 102 Cl 0.56171463699277 0.74715836988104 0.96472623091784 35.453 > 49 103 Cl 0.76760545429588 0.32092928608437 0.42451031540817 35.453 > 55 104 Cl 0.76760545429588 0.65426261941770 0.42451031540817 35.453 > 55 105 Cl 0.76760545429588 0.98759595275103 0.42451031540817 35.453 > 55 106 Cl 0.76760545429588 0.32092928608437 0.92451031540817 35.453 > 55 107 Cl 0.76760545429588 0.65426261941770 0.92451031540817 35.453 > 55 108 Cl 0.76760545429588 0.98759595275103 0.92451031540817 35.453 > 55 109 Cl 0.93828536300723 0.24715836988104 0.28527376908216 35.453 > 61 110 Cl 0.93828536300723 0.58049170321437 0.28527376908216 35.453 > 61 111 Cl 0.93828536300723 0.91382503654770 0.28527376908216 35.453 > 61 112 Cl 0.93828536300723 0.24715836988104 0.78527376908216 35.453 > 61 113 Cl 0.93828536300723 0.58049170321437 0.78527376908216 35.453 > 61 114 Cl 0.93828536300723 0.91382503654770 0.78527376908216 35.453 > 61 115 Cl 0.93828536300723 0.08617496345230 0.03527376908216 35.453 > 67 116 Cl 0.93828536300723 0.41950829678563 0.03527376908216 35.453 > 67 117 Cl 0.93828536300723 0.75284163011896 0.03527376908216 35.453 > 67 118 Cl 0.93828536300723 0.08617496345230 0.53527376908216 35.453 > 67 119 Cl 0.93828536300723 0.41950829678563 0.53527376908216 35.453 > 67 120 Cl 0.93828536300723 0.75284163011896 0.53527376908216 35.453 > 67 121 Cl 0.73239454570412 0.17907071391563 0.07548968459183 35.453 > 73 122 Cl 0.73239454570412 0.51240404724897 0.07548968459183 35.453 > 73 123 Cl 0.73239454570412 0.84573738058230 0.07548968459183 35.453 > 73 124 Cl 0.73239454570412 0.17907071391563 0.57548968459183 35.453 > 73 125 Cl 0.73239454570412 0.51240404724897 0.57548968459183 35.453 > 73 126 Cl 0.73239454570412 0.84573738058230 0.57548968459183 35.453 > 73 127 Cl 0.73239454570412 0.15426261941770 0.32548968459183 35.453 > 79 128 Cl 0.73239454570412 0.48759595275103 0.32548968459183 35.453 > 79 129 Cl 0.73239454570412 0.82092928608437 0.32548968459183 35.453 > 79 130 Cl 0.73239454570412 0.15426261941770 0.82548968459183 35.453 > 79 131 Cl 0.73239454570412 0.48759595275103 0.82548968459183 35.453 > 79 132 Cl 0.73239454570412 0.82092928608437 0.82548968459183 35.453 > 79 133 Cl 0.76760545429588 0.01240404724897 0.17451031540817 35.453 > 85 134 Cl 0.76760545429588 0.34573738058230 0.17451031540817 35.453 > 85 135 Cl 0.76760545429588 0.67907071391563 0.17451031540817 35.453 > 85 136 Cl 0.76760545429588 0.01240404724897 0.67451031540817 35.453 > 85 137 Cl 0.76760545429588 0.34573738058230 0.67451031540817 35.453 > 85 138 Cl 0.76760545429588 0.67907071391563 0.67451031540817 35.453 > 85 139 Cl 0.56171463699277 0.25284163011896 0.21472623091784 35.453 > 91 140 Cl 0.56171463699277 0.58617496345230 0.21472623091784 35.453 > 91 141 Cl 0.56171463699277 0.91950829678563 0.21472623091784 35.453 > 91 142 Cl 0.56171463699277 0.25284163011896 0.71472623091784 35.453 > 91 143 Cl 0.56171463699277 0.58617496345230 0.71472623091784 35.453 > 91 144 Cl 0.56171463699277 0.91950829678563 0.71472623091784 35.453 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6623097 0.0000000 0.1132450 0.0000000 3.1755571 0.0000000 0.1132457 0.0000000 3.3961710 -------------------------- Born effective charges -------------------------- 1 Rb 1.3249515 0.0000000 -0.0342422 0.0000000 1.2748768 0.0000000 -0.0211951 0.0000000 1.2765887 2 Rb 1.3249515 0.0000000 -0.0342422 0.0000000 1.2748768 0.0000000 -0.0211951 0.0000000 1.2765887 3 Au 1.7117160 -0.2537103 0.1400751 -0.2735317 0.8949168 0.3657329 0.1490348 0.7875159 1.1258172 4 Au 1.7117160 0.2537103 0.1400751 0.2735317 0.8949168 -0.3657329 0.1490348 -0.7875159 1.1258172 5 Cl -1.1514329 -0.1086702 -0.2604311 -0.0250106 -0.2825848 0.1435813 -0.2711870 0.1045146 -0.3937924 6 Cl -0.3669009 0.1270892 0.2075146 0.0923203 -0.8023120 -0.2164985 0.2072671 -0.3006198 -0.8074105 7 Cl -1.1514329 0.1086702 -0.2604311 0.0250106 -0.2825848 -0.1435813 -0.2711870 -0.1045146 -0.3937924 8 Cl -1.1514329 -0.1086702 -0.2604311 -0.0250106 -0.2825848 0.1435813 -0.2711870 0.1045146 -0.3937924 9 Cl -0.3669009 0.1270892 0.2075146 0.0923203 -0.8023120 -0.2164985 0.2072671 -0.3006198 -0.8074105 10 Cl -0.3669009 -0.1270892 0.2075146 -0.0923203 -0.8023120 0.2164985 0.2072671 0.3006198 -0.8074105 11 Cl -0.3669009 -0.1270892 0.2075146 -0.0923203 -0.8023120 0.2164985 0.2072671 0.3006198 -0.8074105 12 Cl -1.1514329 0.1086702 -0.2604311 0.0250106 -0.2825848 -0.1435813 -0.2711870 -0.1045146 -0.3937924 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (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 ... [ 9 9 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 297, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/115) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 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 0.853 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.854 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 5.018 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 9.340 ( 0.000 0.000 0.000) 0.000 9.359 ( 0.000 0.000 0.000) 0.000 10.081 ( 0.000 0.000 0.000) 0.000 10.083 ( 0.000 0.000 0.000) 0.000 10.420 ( 0.000 0.000 0.000) 0.000 10.450 ( 0.000 0.000 0.000) 0.000 10.475 ( 0.000 0.000 0.000) 0.000 10.630 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/115) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 7.547 -7.054 1.698) 10.469 0.261 ( 3.455 -11.710 1.393) 12.288 0.383 ( 7.502 -15.690 1.449) 17.452 0.859 ( 0.145 -0.761 -0.824) 1.131 1.094 ( 0.220 5.912 -2.858) 6.570 1.229 ( -0.138 4.600 4.644) 6.538 1.265 ( 0.476 -2.607 -0.869) 2.789 1.456 ( -2.731 -6.082 2.899) 7.270 1.553 ( 3.314 2.360 -2.118) 4.587 1.554 ( 5.826 3.098 3.688) 7.559 1.817 ( -6.467 1.537 3.033) 7.306 1.899 ( 1.167 5.394 -1.087) 5.625 2.088 ( 0.372 3.741 0.212) 3.766 2.154 ( -4.966 -0.942 -8.591) 9.967 2.179 ( 0.537 2.020 -0.425) 2.133 2.339 ( -1.182 1.772 1.148) 2.419 2.610 ( 0.183 1.847 2.873) 3.421 2.861 ( -2.193 0.538 -1.371) 2.641 3.061 ( 1.229 -3.532 0.681) 3.801 3.219 ( 0.339 -2.181 -0.418) 2.247 4.207 ( 0.411 -0.970 0.069) 1.055 4.380 ( -4.266 -2.121 -1.854) 5.112 4.844 ( -0.451 0.612 0.132) 0.771 4.885 ( 0.204 0.680 -0.274) 0.761 4.905 ( -0.014 -0.288 0.093) 0.303 4.932 ( -0.176 -0.811 -0.009) 0.830 5.023 ( 0.945 0.003 0.019) 0.945 5.060 ( -0.345 0.109 -0.237) 0.432 9.339 ( 0.117 0.098 -0.026) 0.155 9.356 ( -0.850 -0.105 0.004) 0.857 10.074 ( -0.989 0.069 -0.338) 1.047 10.082 ( 0.241 0.203 0.090) 0.327 10.424 ( 0.110 -0.260 -0.345) 0.446 10.479 ( -0.050 -1.434 -0.328) 1.472 10.616 ( 5.259 2.684 1.431) 6.075 10.641 ( 2.923 2.134 0.705) 3.687 ======================= Grid point 2 (3/115) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 5.715 -6.067 1.639) 8.495 0.504 ( 4.472 -9.658 1.030) 10.693 0.706 ( 5.658 -10.043 2.133) 11.723 0.893 ( 1.242 -2.944 -0.738) 3.279 0.991 ( 1.886 4.626 -3.214) 5.940 1.148 ( -1.395 3.288 4.513) 5.755 1.301 ( 1.788 0.156 -1.031) 2.069 1.467 ( 0.255 3.012 0.833) 3.135 1.546 ( 2.155 2.256 2.384) 3.926 1.613 ( -0.500 -6.219 -2.500) 6.721 1.704 ( -5.849 4.312 3.614) 8.115 1.801 ( -0.184 4.578 -0.629) 4.625 1.983 ( -0.147 7.029 -0.557) 7.053 2.095 ( -7.538 -0.420 -6.436) 9.921 2.127 ( 1.464 3.406 -1.528) 4.009 2.321 ( 0.262 0.071 1.852) 1.872 2.554 ( -2.575 3.563 2.578) 5.096 2.844 ( 0.308 0.045 -0.328) 0.452 3.139 ( 0.050 -3.424 0.683) 3.492 3.269 ( 0.759 -2.422 -0.578) 2.603 4.233 ( 0.051 -1.326 0.472) 1.408 4.378 ( -1.300 -0.648 -1.283) 1.938 4.832 ( -0.001 0.332 0.156) 0.367 4.874 ( 0.712 0.862 -0.227) 1.141 4.907 ( -1.569 -0.624 -0.029) 1.689 4.939 ( -0.148 -0.030 0.113) 0.188 5.030 ( 0.398 0.237 0.128) 0.481 5.061 ( 0.758 -0.391 -0.230) 0.883 9.336 ( -0.374 0.178 -0.036) 0.416 9.352 ( -0.559 -0.244 -0.017) 0.610 10.063 ( -1.223 -0.087 -0.447) 1.305 10.080 ( 0.400 0.406 0.107) 0.580 10.431 ( -0.163 -0.542 0.005) 0.566 10.505 ( -0.145 -1.101 -0.035) 1.111 10.612 ( 5.274 2.833 1.651) 6.211 10.634 ( -0.031 -0.152 -1.072) 1.083 ======================= Grid point 3 (4/115) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 2.713 -3.271 1.931) 4.668 0.691 ( 5.165 -4.521 1.040) 6.942 0.825 ( 1.374 -1.017 -0.627) 1.821 0.939 ( 1.057 -1.108 5.514) 5.723 1.007 ( 3.146 -1.301 -5.499) 6.467 1.146 ( 0.612 -3.151 0.659) 3.277 1.274 ( 1.254 3.615 -0.599) 3.873 1.422 ( 2.424 2.243 0.429) 3.331 1.522 ( -1.337 0.041 2.387) 2.736 1.582 ( -2.300 3.876 1.307) 4.693 1.674 ( -4.533 1.229 -0.008) 4.697 1.761 ( 1.093 -1.445 -1.264) 2.209 1.855 ( -2.383 3.026 -0.556) 3.892 2.032 ( -4.596 0.147 -1.374) 4.799 2.080 ( 1.687 2.726 -4.214) 5.295 2.326 ( -0.073 0.526 1.887) 1.960 2.457 ( -3.293 3.177 1.209) 4.733 2.853 ( 1.453 0.238 0.420) 1.531 3.187 ( -0.774 -1.967 0.691) 2.224 3.315 ( 0.951 -1.623 -0.622) 1.982 4.255 ( -0.435 -0.979 0.507) 1.186 4.377 ( 0.042 -0.074 -0.994) 0.998 4.832 ( 0.541 -0.065 0.173) 0.572 4.866 ( 0.856 0.659 -0.196) 1.098 4.899 ( -2.225 -0.331 -0.091) 2.252 4.935 ( -0.086 0.242 0.240) 0.352 5.023 ( -0.334 0.369 -0.072) 0.503 5.083 ( 1.379 -0.614 -0.022) 1.509 9.328 ( -0.597 0.124 0.037) 0.611 9.355 ( -0.011 -0.278 -0.108) 0.298 10.056 ( -0.998 -0.324 -0.391) 1.119 10.074 ( 0.441 0.607 0.092) 0.756 10.442 ( -0.079 -0.798 0.267) 0.845 10.509 ( -1.005 0.050 -0.206) 1.028 10.618 ( 4.688 1.648 1.578) 5.214 10.638 ( -0.606 -0.711 -1.327) 1.623 ======================= Grid point 4 (5/115) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.400 -0.350 1.574) 1.661 0.776 ( 2.980 -1.001 1.443) 3.459 0.827 ( -0.472 0.429 -1.640) 1.760 1.014 ( 1.331 -0.565 1.276) 1.928 1.040 ( 2.286 -4.189 -1.391) 4.971 1.152 ( -1.907 2.711 -0.727) 3.393 1.225 ( 0.104 1.330 -0.248) 1.357 1.441 ( 2.969 -0.411 0.434) 3.029 1.508 ( -0.170 2.422 0.155) 2.433 1.572 ( -0.909 -4.788 4.641) 6.730 1.587 ( -3.447 1.775 -0.420) 3.900 1.705 ( 1.115 5.379 -4.400) 7.038 1.904 ( -3.312 -6.474 1.908) 7.518 2.000 ( 0.891 1.876 0.749) 2.208 2.030 ( 0.153 2.318 -3.666) 4.340 2.294 ( -1.095 1.515 0.670) 1.986 2.413 ( -0.568 0.237 0.506) 0.797 2.857 ( 0.617 0.288 0.183) 0.705 3.206 ( -0.417 -0.618 0.337) 0.818 3.342 ( 0.423 -0.542 -0.296) 0.748 4.264 ( -0.289 -0.331 0.232) 0.497 4.378 ( 0.214 0.031 -0.403) 0.457 4.841 ( 0.411 -0.152 0.112) 0.453 4.865 ( 1.216 0.278 -0.142) 1.255 4.882 ( -1.952 -0.017 -0.015) 1.952 4.931 ( -0.027 0.084 0.117) 0.147 5.015 ( -0.165 0.142 -0.045) 0.222 5.101 ( 0.570 -0.254 0.007) 0.624 9.323 ( -0.210 0.023 0.037) 0.215 9.359 ( 0.028 -0.115 -0.073) 0.139 10.056 ( -0.572 -0.446 -0.210) 0.755 10.066 ( 0.376 0.570 0.086) 0.689 10.460 ( 0.197 -0.770 0.365) 0.874 10.493 ( -0.677 0.589 -0.315) 0.951 10.632 ( 2.521 0.778 1.071) 2.848 10.642 ( -1.017 -0.633 -0.993) 1.556 ======================= Grid point 10 (6/115) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 10.843 -0.000 -1.880) 11.004 0.191 ( 10.258 -0.000 2.255) 10.503 0.370 ( 18.552 -0.000 6.279) 19.586 0.852 ( 0.440 -0.000 -1.792) 1.845 1.163 ( -0.991 0.000 -6.655) 6.728 1.206 ( -0.100 0.000 -0.664) 0.672 1.338 ( -3.813 0.000 3.510) 5.183 1.347 ( 3.579 -0.000 9.449) 10.104 1.603 ( 3.838 -0.000 -4.737) 6.096 1.670 ( -7.086 0.000 14.224) 15.892 1.801 ( -3.951 0.000 -4.226) 5.785 1.924 ( -3.013 0.000 -0.638) 3.080 2.052 ( -0.694 0.000 -8.956) 8.983 2.128 ( 0.549 -0.000 0.655) 0.855 2.230 ( 2.880 -0.000 -2.770) 3.996 2.337 ( -3.860 0.000 1.485) 4.136 2.633 ( 0.176 -0.000 4.257) 4.261 2.816 ( -5.435 0.000 -3.613) 6.526 3.049 ( 2.467 -0.000 0.642) 2.549 3.199 ( 0.652 -0.000 -0.960) 1.161 4.209 ( 1.458 -0.000 -1.738) 2.269 4.279 ( 0.137 -0.000 0.112) 0.177 4.844 ( -0.790 0.000 0.329) 0.856 4.879 ( -1.269 0.000 -0.189) 1.283 4.912 ( 0.052 -0.000 -0.447) 0.450 4.930 ( 1.668 -0.000 0.006) 1.668 5.034 ( 1.280 -0.000 0.092) 1.283 5.055 ( -0.681 0.000 -0.382) 0.780 9.342 ( 0.223 -0.000 0.035) 0.226 9.356 ( -0.502 0.000 0.566) 0.756 10.072 ( -0.824 0.000 -0.405) 0.918 10.087 ( 0.306 -0.000 0.460) 0.552 10.422 ( 0.041 -0.000 -1.242) 1.243 10.450 ( -0.172 0.000 0.457) 0.488 10.625 ( -0.131 0.000 -1.533) 1.538 10.806 ( 0.681 -0.000 1.110) 1.302 ======================= Grid point 11 (7/115) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 8.763 -5.644 -0.112) 10.424 0.378 ( 8.196 -8.568 1.841) 11.999 0.614 ( 14.194 -7.352 4.818) 16.696 0.863 ( 1.050 -1.141 -2.761) 3.167 1.084 ( 0.661 4.121 -5.072) 6.569 1.229 ( -3.013 3.737 6.132) 7.787 1.278 ( 1.665 -2.104 -0.150) 2.687 1.450 ( 0.889 -3.576 5.986) 7.030 1.593 ( -2.036 2.158 0.212) 2.975 1.615 ( -0.309 1.829 2.077) 2.785 1.719 ( -2.277 2.969 -1.657) 4.092 1.880 ( -3.702 2.239 -2.615) 5.055 2.001 ( -4.633 1.633 -6.157) 7.877 2.095 ( -0.006 4.338 -0.216) 4.344 2.196 ( -0.482 3.577 -0.409) 3.633 2.312 ( -2.137 -0.767 1.721) 2.849 2.609 ( -1.625 3.226 2.593) 4.446 2.796 ( -3.706 -2.969 -1.125) 4.880 3.094 ( 1.776 -2.234 0.494) 2.896 3.228 ( 0.870 -2.250 -0.977) 2.603 4.221 ( 1.041 -0.403 0.111) 1.122 4.323 ( -1.216 -2.998 -1.055) 3.403 4.836 ( -0.283 0.204 0.268) 0.440 4.873 ( -1.318 -0.513 -0.174) 1.425 4.902 ( -0.118 0.686 -0.329) 0.770 4.944 ( 0.974 0.141 0.121) 0.992 5.039 ( 0.013 0.435 -0.076) 0.442 5.059 ( 1.007 -0.635 -0.099) 1.194 9.340 ( -0.226 0.592 -0.039) 0.635 9.347 ( -0.177 0.014 0.506) 0.536 10.055 ( -0.985 0.442 -0.505) 1.192 10.090 ( 0.419 0.174 0.364) 0.581 10.421 ( -0.235 -0.222 -0.327) 0.460 10.471 ( -0.772 -1.789 0.069) 1.950 10.622 ( 0.031 -0.139 -1.826) 1.831 10.753 ( 4.271 4.968 1.405) 6.700 ======================= Grid point 12 (8/115) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 7.245 -3.189 1.167) 8.001 0.618 ( 7.500 -8.426 0.350) 11.286 0.826 ( 4.898 -2.194 1.861) 5.680 0.943 ( 4.520 -5.278 1.083) 7.033 1.019 ( 2.985 3.215 -4.502) 6.286 1.138 ( -1.582 2.685 5.891) 6.664 1.330 ( 1.945 -0.182 -1.818) 2.668 1.489 ( 0.144 1.738 3.281) 3.716 1.518 ( -6.588 1.509 4.293) 8.007 1.604 ( 0.142 -1.880 -1.716) 2.550 1.636 ( -0.722 4.186 0.208) 4.253 1.799 ( -0.695 3.067 -1.873) 3.660 1.910 ( -7.294 1.076 -5.068) 8.947 1.969 ( -2.392 5.452 -2.333) 6.394 2.143 ( 0.703 2.116 -0.191) 2.238 2.318 ( -1.752 -0.923 2.042) 2.844 2.516 ( -1.675 4.458 0.357) 4.776 2.825 ( -2.883 -2.431 0.891) 3.875 3.154 ( 1.427 -2.239 0.456) 2.694 3.282 ( 0.871 -2.496 -0.677) 2.729 4.240 ( 0.627 -0.682 0.350) 0.991 4.356 ( -0.671 -1.621 -0.992) 2.015 4.835 ( 0.341 -0.065 0.230) 0.416 4.869 ( -1.527 -0.377 -0.050) 1.574 4.888 ( 0.013 0.574 -0.266) 0.633 4.943 ( 0.330 0.456 0.190) 0.595 5.027 ( -0.191 0.469 -0.220) 0.552 5.084 ( 1.337 -0.644 0.070) 1.486 9.327 ( -0.407 0.309 0.109) 0.523 9.350 ( 0.082 -0.225 0.087) 0.255 10.042 ( -0.909 -0.070 -0.521) 1.050 10.089 ( 0.455 0.419 0.239) 0.663 10.426 ( -0.298 -0.670 0.057) 0.735 10.489 ( -1.304 -1.024 -0.069) 1.659 10.623 ( -0.086 -0.176 -1.693) 1.704 10.718 ( 4.571 3.473 1.407) 5.910 ======================= Grid point 13 (9/115) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 5.191 0.272 1.518) 5.415 0.792 ( 4.732 -2.132 -0.280) 5.198 0.861 ( 3.124 0.892 -0.185) 3.254 0.990 ( 2.327 -1.187 5.021) 5.660 1.023 ( 0.734 0.217 -3.748) 3.825 1.163 ( 0.530 -0.788 0.245) 0.981 1.289 ( 1.200 4.511 -1.670) 4.957 1.455 ( -4.935 -0.641 4.042) 6.411 1.480 ( -0.283 -1.680 2.309) 2.870 1.567 ( 1.650 2.821 -0.501) 3.307 1.617 ( -1.262 2.271 -1.273) 2.893 1.766 ( -4.533 -1.789 4.839) 6.867 1.807 ( 1.409 3.492 -5.482) 6.650 1.913 ( -6.134 -3.575 -3.886) 8.093 2.113 ( 2.190 2.684 -1.220) 3.673 2.312 ( -1.910 0.270 1.822) 2.653 2.439 ( 0.753 2.648 0.073) 2.754 2.829 ( -4.264 -1.317 0.575) 4.499 3.202 ( 1.984 -1.098 0.646) 2.357 3.326 ( 0.392 -1.448 -0.554) 1.599 4.258 ( 0.725 -0.524 0.340) 0.957 4.370 ( -0.527 -0.633 -0.714) 1.090 4.842 ( 0.342 -0.098 0.155) 0.388 4.859 ( -1.661 -0.156 0.096) 1.671 4.883 ( 0.740 0.155 -0.206) 0.784 4.937 ( 0.169 0.359 0.068) 0.403 5.019 ( 0.231 0.364 -0.108) 0.444 5.102 ( 0.496 -0.254 0.068) 0.561 9.322 ( 0.010 0.003 0.093) 0.094 9.355 ( 0.013 -0.235 -0.036) 0.238 10.039 ( -0.657 -0.479 -0.391) 0.902 10.083 ( 0.450 0.621 0.172) 0.786 10.442 ( -0.041 -1.111 0.295) 1.150 10.488 ( -1.195 -0.189 -0.208) 1.228 10.618 ( -0.771 0.005 -1.454) 1.646 10.702 ( 3.555 2.467 1.291) 4.515 ======================= Grid point 14 (10/115) ======================= q-point: ( 0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 3.303 2.574 0.435) 4.210 0.790 ( -0.567 2.258 -0.865) 2.484 0.863 ( 3.142 1.885 1.528) 3.970 1.009 ( -0.844 0.667 -2.914) 3.106 1.095 ( 1.423 -0.296 2.161) 2.604 1.107 ( -0.811 -0.400 -1.029) 1.370 1.235 ( 0.954 1.823 0.042) 2.058 1.419 ( -4.557 0.327 0.240) 4.575 1.512 ( -0.390 2.663 2.654) 3.780 1.568 ( -0.573 -4.770 2.865) 5.594 1.606 ( 4.779 -0.415 -1.060) 4.913 1.678 ( -2.435 3.625 -3.152) 5.386 1.874 ( -0.897 -5.378 2.157) 5.863 1.951 ( -3.797 -5.580 -2.874) 7.335 2.060 ( 2.506 5.179 -0.838) 5.814 2.297 ( 0.282 0.167 0.949) 1.004 2.427 ( 2.479 0.531 -0.202) 2.543 2.809 ( -5.426 -1.472 0.132) 5.624 3.232 ( 2.620 0.260 0.336) 2.654 3.340 ( -0.486 -0.238 -0.210) 0.580 4.274 ( 1.225 -0.085 0.109) 1.233 4.370 ( -0.965 -0.214 -0.177) 1.004 4.839 ( -0.861 0.187 -0.121) 0.889 4.851 ( -0.685 -0.139 0.286) 0.756 4.896 ( 1.615 -0.377 -0.057) 1.660 4.934 ( 0.229 0.171 -0.097) 0.301 5.018 ( 0.574 0.180 -0.012) 0.601 5.101 ( -0.632 0.263 0.047) 0.686 9.325 ( 0.444 -0.047 0.036) 0.448 9.358 ( -0.139 -0.120 0.019) 0.185 10.046 ( -0.398 -0.713 -0.236) 0.849 10.076 ( 0.522 0.599 0.231) 0.828 10.462 ( -0.051 -0.448 -0.013) 0.451 10.482 ( -0.304 -0.555 0.058) 0.636 10.601 ( -1.852 0.296 -1.292) 2.278 10.688 ( 2.141 1.981 1.112) 3.121 ======================= Grid point 15 (11/115) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 1.173 3.189 -2.136) 4.014 0.721 ( -2.066 3.462 -0.855) 4.121 0.851 ( 1.036 1.745 1.588) 2.577 0.976 ( -0.940 1.876 -3.594) 4.162 1.005 ( -2.947 2.525 3.354) 5.129 1.181 ( 1.101 -1.002 1.292) 1.971 1.231 ( 0.456 0.389 -0.828) 1.023 1.375 ( -2.996 -0.266 0.006) 3.008 1.512 ( 0.109 -1.782 1.100) 2.097 1.557 ( -0.662 1.622 -2.938) 3.421 1.673 ( 3.209 -2.414 -2.973) 4.996 1.701 ( 1.132 -4.508 5.416) 7.137 1.951 ( -1.480 3.471 -1.160) 3.948 1.963 ( 1.058 -1.887 0.154) 2.169 2.040 ( 0.130 -4.386 1.172) 4.541 2.307 ( -0.429 -0.617 -0.243) 0.790 2.461 ( 5.130 -0.697 -0.508) 5.202 2.794 ( -5.304 -2.180 -0.098) 5.736 3.238 ( 2.585 1.655 -0.339) 3.088 3.328 ( -1.199 0.655 0.358) 1.412 4.280 ( 1.383 0.805 -0.364) 1.641 4.366 ( -1.094 -0.601 0.534) 1.358 4.827 ( -0.787 0.078 -0.104) 0.798 4.850 ( -0.446 -0.263 0.173) 0.546 4.921 ( 1.957 -0.354 0.050) 1.990 4.934 ( 0.216 0.062 -0.165) 0.279 5.022 ( 0.561 -0.017 -0.018) 0.562 5.082 ( -1.406 0.612 0.051) 1.534 9.332 ( 0.712 -0.070 -0.081) 0.720 9.357 ( -0.217 0.005 0.183) 0.284 10.057 ( -0.236 -0.711 -0.168) 0.767 10.072 ( 0.683 0.333 0.359) 0.840 10.455 ( -0.155 0.570 -0.301) 0.663 10.505 ( 0.543 -1.132 0.282) 1.287 10.570 ( -2.879 0.459 -1.192) 3.149 10.670 ( 0.968 1.594 0.897) 2.069 ======================= Grid point 16 (12/115) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -1.340 6.496 -1.267) 6.753 0.621 ( -1.964 5.477 -0.583) 5.847 0.811 ( -0.349 3.809 0.139) 3.827 0.920 ( 0.817 0.744 -3.851) 4.006 0.965 ( -2.816 2.464 4.504) 5.855 1.138 ( -0.128 2.924 -0.500) 2.969 1.251 ( -0.896 -2.980 -0.120) 3.114 1.399 ( -0.374 -2.976 0.064) 3.000 1.517 ( -0.456 0.213 -0.454) 0.678 1.608 ( 0.776 -5.648 -0.851) 5.764 1.747 ( 2.210 -2.996 -1.397) 3.976 1.778 ( 2.295 4.921 3.417) 6.416 1.859 ( -1.394 -3.458 -1.635) 4.071 2.042 ( -0.730 -4.343 0.365) 4.419 2.127 ( 2.153 -3.083 2.693) 4.626 2.305 ( -1.117 -0.304 -1.055) 1.566 2.530 ( 3.741 -1.666 -0.892) 4.191 2.800 ( -2.960 -2.525 0.014) 3.891 3.209 ( 1.194 3.241 -0.436) 3.481 3.300 ( -0.752 1.373 0.389) 1.613 4.264 ( 0.479 1.641 -0.346) 1.744 4.378 ( -0.101 -1.009 0.597) 1.177 4.824 ( -0.267 -0.278 -0.081) 0.394 4.854 ( -0.365 -0.542 0.102) 0.661 4.930 ( 0.563 0.501 -0.056) 0.756 4.944 ( 1.087 -0.220 0.025) 1.109 5.024 ( -0.218 0.053 -0.115) 0.252 5.061 ( -0.810 0.329 0.120) 0.882 9.338 ( 0.349 0.029 -0.114) 0.368 9.358 ( 0.202 -0.125 0.218) 0.322 10.067 ( -0.129 -0.561 -0.138) 0.593 10.076 ( 0.689 0.061 0.361) 0.780 10.443 ( 0.024 0.603 -0.100) 0.612 10.517 ( -0.687 0.773 -0.143) 1.044 10.543 ( -1.722 -1.071 -0.689) 2.142 10.651 ( 0.294 1.062 0.571) 1.241 ======================= Grid point 17 (13/115) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 0.000 8.527 -0.000) 8.527 0.461 ( 0.000 10.122 -0.000) 10.122 0.648 ( 0.000 13.184 -0.000) 13.184 0.887 ( 0.000 2.519 -0.000) 2.519 0.977 ( -0.000 -5.558 0.000) 5.558 1.153 ( -0.000 -3.213 0.000) 3.213 1.283 ( -0.000 -0.441 0.000) 0.441 1.466 ( -0.000 -3.990 0.000) 3.990 1.510 ( -0.000 -0.057 0.000) 0.057 1.624 ( 0.000 8.665 -0.000) 8.665 1.750 ( -0.000 -7.787 0.000) 7.787 1.816 ( -0.000 -2.603 0.000) 2.603 1.981 ( -0.000 -6.906 0.000) 6.906 2.110 ( -0.000 -3.306 0.000) 3.306 2.189 ( -0.000 -1.508 0.000) 1.508 2.310 ( -0.000 -1.108 0.000) 1.108 2.574 ( -0.000 -1.616 0.000) 1.616 2.837 ( -0.000 -2.383 0.000) 2.383 3.139 ( 0.000 4.450 -0.000) 4.450 3.263 ( 0.000 2.259 -0.000) 2.259 4.232 ( 0.000 1.687 -0.000) 1.687 4.398 ( -0.000 -0.755 0.000) 0.755 4.832 ( -0.000 -0.643 0.000) 0.643 4.866 ( -0.000 -0.867 0.000) 0.867 4.920 ( 0.000 0.804 -0.000) 0.804 4.947 ( 0.000 0.446 -0.000) 0.446 5.019 ( 0.000 0.095 -0.000) 0.095 5.058 ( -0.000 -0.189 0.000) 0.189 9.338 ( 0.000 0.011 -0.000) 0.011 9.363 ( -0.000 -0.042 0.000) 0.042 10.075 ( -0.000 -0.395 0.000) 0.395 10.080 ( -0.000 -0.028 0.000) 0.028 10.432 ( 0.000 0.546 -0.000) 0.546 10.491 ( 0.000 0.852 -0.000) 0.852 10.557 ( -0.000 -0.954 0.000) 0.954 10.639 ( 0.000 0.421 -0.000) 0.421 ======================= Grid point 20 (14/115) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 11.597 -0.000 -1.006) 11.641 0.389 ( 10.702 -0.000 2.202) 10.927 0.704 ( 15.615 -0.000 5.478) 16.548 0.853 ( 0.531 -0.000 -3.966) 4.001 1.132 ( 0.263 -0.000 -5.842) 5.848 1.191 ( -1.552 0.000 2.025) 2.551 1.305 ( -1.143 0.000 4.141) 4.296 1.456 ( 4.059 -0.000 9.235) 10.088 1.550 ( -9.975 0.000 5.868) 11.573 1.622 ( -2.592 0.000 -5.506) 6.085 1.721 ( 0.619 -0.000 -7.488) 7.514 1.856 ( -3.454 0.000 -0.726) 3.530 2.025 ( -0.204 0.000 -2.547) 2.556 2.133 ( -0.344 0.000 -0.349) 0.490 2.245 ( -0.886 0.000 -1.121) 1.429 2.254 ( -5.857 0.000 3.212) 6.679 2.653 ( -0.278 0.000 6.019) 6.026 2.699 ( -5.028 0.000 -4.729) 6.902 3.088 ( 1.654 -0.000 0.137) 1.660 3.210 ( 0.983 -0.000 -1.406) 1.715 4.233 ( 1.587 -0.000 -0.431) 1.644 4.283 ( 0.219 -0.000 0.083) 0.235 4.836 ( -0.191 0.000 0.527) 0.560 4.856 ( -1.050 0.000 -0.384) 1.118 4.904 ( -0.691 0.000 -0.313) 0.759 4.955 ( 0.561 -0.000 0.029) 0.562 5.044 ( -0.052 0.000 -0.579) 0.581 5.063 ( 1.693 -0.000 0.410) 1.742 9.346 ( 0.151 -0.000 -0.193) 0.245 9.346 ( -0.854 0.000 0.831) 1.192 10.050 ( -1.285 0.000 -0.697) 1.462 10.095 ( 0.320 -0.000 0.590) 0.671 10.417 ( -0.154 0.000 -0.889) 0.903 10.444 ( -0.703 0.000 0.621) 0.938 10.620 ( 0.451 -0.000 -1.940) 1.992 10.828 ( 1.355 -0.000 0.461) 1.431 ======================= Grid point 21 (15/115) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 10.169 -4.016 -0.757) 10.959 0.555 ( 10.309 -5.983 2.219) 12.124 0.842 ( 3.663 -0.664 -0.933) 3.838 0.896 ( 8.192 -4.346 1.399) 9.378 1.092 ( 1.923 2.585 -2.843) 4.297 1.190 ( -2.477 1.429 3.676) 4.657 1.311 ( 0.704 -1.521 2.381) 2.912 1.450 ( -10.706 0.624 3.937) 11.424 1.509 ( 1.468 -0.421 6.076) 6.265 1.605 ( -2.712 -1.735 -4.396) 5.449 1.703 ( 1.480 2.686 -4.706) 5.617 1.784 ( -2.408 3.462 -2.679) 4.996 1.962 ( -0.202 5.314 -1.318) 5.479 2.068 ( -2.872 5.908 -1.487) 6.735 2.169 ( -1.987 1.283 1.457) 2.778 2.268 ( -3.756 -2.115 1.493) 4.562 2.582 ( -1.205 3.824 -0.725) 4.074 2.733 ( -3.427 -3.810 1.597) 5.368 3.124 ( 1.448 -2.165 0.012) 2.605 3.241 ( 0.921 -2.301 -0.974) 2.663 4.243 ( 1.308 0.038 0.060) 1.310 4.311 ( -0.204 -2.107 -0.391) 2.153 4.837 ( 0.297 -0.061 0.395) 0.498 4.850 ( -1.069 -0.273 -0.177) 1.117 4.893 ( -0.609 0.280 -0.188) 0.696 4.952 ( -0.416 0.269 -0.080) 0.501 5.039 ( 0.701 0.567 -0.323) 0.958 5.085 ( 1.377 -0.521 0.228) 1.490 9.333 ( -0.589 0.556 0.566) 0.988 9.347 ( 0.062 -0.136 -0.172) 0.228 10.034 ( -1.054 0.198 -0.648) 1.253 10.098 ( 0.274 0.130 0.383) 0.488 10.415 ( -0.273 -0.209 -0.311) 0.463 10.453 ( -1.135 -1.301 0.127) 1.731 10.621 ( 0.586 0.079 -1.614) 1.719 10.814 ( 2.335 2.604 0.652) 3.558 ======================= Grid point 22 (16/115) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 8.856 -1.168 0.807) 8.969 0.765 ( 8.387 -5.861 -0.858) 10.268 0.871 ( 1.206 -1.465 -1.835) 2.640 1.031 ( 2.065 0.116 6.130) 6.470 1.065 ( 3.083 2.298 -2.764) 4.735 1.158 ( 2.484 -0.136 2.647) 3.632 1.340 ( -4.816 -2.054 2.567) 5.832 1.366 ( -5.118 0.578 1.601) 5.393 1.501 ( -2.681 2.120 -1.002) 3.562 1.594 ( -0.640 -0.000 -0.962) 1.156 1.643 ( 0.344 2.267 -1.003) 2.503 1.742 ( -0.244 -1.214 -1.912) 2.278 1.829 ( -2.958 7.068 1.300) 7.771 1.924 ( -0.971 5.287 -3.513) 6.422 2.150 ( 0.196 0.418 -0.314) 0.558 2.273 ( -3.587 -1.782 1.848) 4.411 2.509 ( 1.148 3.397 -0.940) 3.707 2.751 ( -5.232 -1.959 1.137) 5.702 3.187 ( 1.793 -2.585 0.271) 3.158 3.293 ( 0.535 -2.266 -0.499) 2.382 4.259 ( 1.346 -0.417 0.191) 1.422 4.342 ( -0.724 -1.519 -0.523) 1.762 4.841 ( -0.606 -0.068 -0.250) 0.659 4.847 ( -0.054 -0.166 0.558) 0.585 4.886 ( -0.045 -0.025 -0.124) 0.134 4.942 ( -0.637 0.178 -0.191) 0.688 5.035 ( 1.161 0.663 -0.091) 1.340 5.102 ( 0.504 -0.221 0.119) 0.563 9.323 ( -0.126 0.108 0.298) 0.341 9.351 ( 0.069 -0.212 -0.144) 0.265 10.026 ( -0.670 -0.248 -0.471) 0.856 10.096 ( 0.263 0.353 0.180) 0.476 10.422 ( -0.140 -0.841 0.062) 0.854 10.464 ( -1.276 -0.966 -0.094) 1.603 10.618 ( 0.174 0.436 -1.205) 1.293 10.785 ( 2.514 2.835 0.784) 3.869 ======================= Grid point 23 (17/115) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 6.759 3.187 1.195) 7.567 0.835 ( 0.941 1.951 -1.090) 2.425 0.922 ( 1.842 0.313 0.648) 1.978 1.032 ( 2.542 1.935 -3.879) 5.025 1.061 ( 3.854 -2.341 3.373) 5.631 1.139 ( -3.289 2.915 0.786) 4.464 1.303 ( -0.770 3.369 -1.426) 3.739 1.352 ( -5.319 -1.567 4.038) 6.859 1.485 ( 0.819 -3.880 -0.005) 3.966 1.577 ( -1.007 1.872 -0.106) 2.128 1.646 ( 2.909 -0.267 -2.407) 3.785 1.681 ( -4.625 2.755 3.511) 6.427 1.796 ( -1.789 -4.392 -2.533) 5.376 1.845 ( 0.259 1.876 -1.300) 2.297 2.142 ( 1.328 1.607 -0.794) 2.231 2.280 ( -2.009 -1.354 1.257) 2.729 2.479 ( 3.727 1.783 -0.491) 4.161 2.725 ( -6.699 -1.181 0.385) 6.813 3.246 ( 2.232 -1.551 0.531) 2.770 3.325 ( -0.282 -0.916 -0.429) 1.050 4.282 ( 1.667 -0.467 0.271) 1.752 4.352 ( -1.284 -0.577 -0.439) 1.475 4.832 ( -0.892 0.107 -0.099) 0.904 4.849 ( -0.005 0.081 0.327) 0.337 4.896 ( 0.809 -0.639 -0.020) 1.030 4.935 ( -0.426 -0.056 -0.216) 0.481 5.035 ( 1.376 0.619 0.008) 1.509 5.101 ( -0.570 0.294 0.067) 0.645 9.326 ( 0.281 -0.255 0.133) 0.402 9.355 ( -0.046 -0.104 -0.077) 0.138 10.029 ( -0.345 -0.622 -0.250) 0.754 10.090 ( 0.271 0.506 0.113) 0.585 10.444 ( 0.176 -1.330 0.203) 1.357 10.467 ( -0.946 -0.512 -0.153) 1.087 10.602 ( -0.499 0.946 -0.874) 1.381 10.753 ( 1.727 2.682 0.678) 3.261 ======================= Grid point 24 (18/115) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 2.325 5.469 0.080) 5.943 0.785 ( 0.503 3.675 -0.680) 3.771 0.903 ( 0.355 1.939 1.174) 2.295 0.986 ( -0.334 2.340 -1.557) 2.831 1.048 ( -2.178 2.785 -0.004) 3.535 1.175 ( 3.501 -1.703 0.778) 3.970 1.253 ( 1.009 0.940 -1.011) 1.710 1.331 ( -4.475 -1.199 1.279) 4.806 1.521 ( 0.694 1.857 2.364) 3.085 1.553 ( -1.427 -0.493 -1.065) 1.847 1.623 ( -1.330 -1.314 -1.759) 2.567 1.710 ( 4.927 -0.254 2.053) 5.344 1.840 ( -3.696 -5.197 -1.399) 6.529 1.902 ( -0.263 -6.212 -0.384) 6.230 2.095 ( 1.247 4.605 -0.095) 4.772 2.291 ( -0.781 -0.793 0.335) 1.162 2.504 ( 4.904 0.168 -0.345) 4.919 2.696 ( -5.818 -2.271 0.177) 6.248 3.283 ( 2.570 0.184 0.245) 2.588 3.322 ( -1.523 0.148 -0.182) 1.541 4.305 ( 2.022 0.099 0.036) 2.025 4.343 ( -1.841 -0.376 -0.043) 1.880 4.823 ( -0.509 0.143 -0.037) 0.530 4.847 ( -0.097 0.073 0.121) 0.171 4.920 ( 0.928 -0.869 0.044) 1.272 4.934 ( -0.196 -0.181 -0.141) 0.301 5.036 ( 1.152 0.558 -0.004) 1.280 5.083 ( -1.136 0.670 0.040) 1.320 9.335 ( 0.482 -0.237 0.015) 0.537 9.354 ( -0.254 -0.024 0.025) 0.256 10.040 ( -0.136 -0.767 -0.090) 0.784 10.084 ( 0.259 0.389 0.116) 0.481 10.459 ( -0.132 0.060 -0.131) 0.195 10.481 ( 0.002 -1.607 0.145) 1.614 10.571 ( -0.844 1.392 -0.533) 1.714 10.717 ( 0.719 2.371 0.407) 2.511 ======================= Grid point 25 (19/115) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 4.797 -0.000) 4.797 0.700 ( 0.000 4.698 -0.000) 4.698 0.865 ( 0.000 2.399 -0.000) 2.399 0.964 ( -0.000 -0.355 0.000) 0.355 0.976 ( 0.000 3.966 -0.000) 3.966 1.199 ( -0.000 -1.474 0.000) 1.474 1.227 ( 0.000 4.193 -0.000) 4.193 1.349 ( -0.000 -2.345 0.000) 2.345 1.520 ( 0.000 0.121 -0.000) 0.121 1.539 ( -0.000 -1.505 0.000) 1.505 1.677 ( -0.000 -4.104 0.000) 4.104 1.755 ( -0.000 -2.761 0.000) 2.761 1.912 ( -0.000 -1.033 0.000) 1.033 1.982 ( 0.000 1.062 -0.000) 1.062 2.048 ( -0.000 -4.379 0.000) 4.379 2.296 ( -0.000 -0.178 0.000) 0.178 2.533 ( -0.000 -0.455 0.000) 0.455 2.723 ( -0.000 -3.330 0.000) 3.330 3.271 ( 0.000 2.436 -0.000) 2.436 3.310 ( 0.000 0.180 -0.000) 0.180 4.297 ( 0.000 1.496 -0.000) 1.496 4.353 ( -0.000 -1.376 0.000) 1.376 4.819 ( -0.000 -0.031 0.000) 0.031 4.847 ( -0.000 -0.132 0.000) 0.132 4.935 ( -0.000 -0.011 0.000) 0.011 4.941 ( -0.000 -0.704 0.000) 0.704 5.031 ( 0.000 0.534 -0.000) 0.534 5.064 ( 0.000 0.544 -0.000) 0.544 9.341 ( -0.000 -0.005 0.000) 0.005 9.354 ( -0.000 -0.198 0.000) 0.198 10.054 ( -0.000 -0.707 0.000) 0.707 10.081 ( 0.000 0.129 -0.000) 0.129 10.453 ( 0.000 0.453 -0.000) 0.453 10.512 ( -0.000 -1.464 0.000) 1.464 10.538 ( 0.000 1.513 -0.000) 1.513 10.680 ( 0.000 1.803 -0.000) 1.803 ======================= Grid point 30 (20/115) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 10.998 -0.000 2.372) 11.251 0.596 ( 12.324 -0.000 -0.405) 12.331 0.835 ( -0.641 0.000 -4.071) 4.121 0.952 ( 9.132 -0.000 3.563) 9.803 1.136 ( 2.457 -0.000 -3.250) 4.075 1.176 ( -1.445 0.000 3.843) 4.106 1.288 ( -4.359 0.000 1.256) 4.536 1.351 ( -12.342 0.000 2.327) 12.560 1.531 ( -1.227 0.000 -2.748) 3.010 1.559 ( 2.575 -0.000 7.212) 7.658 1.750 ( 3.557 -0.000 -7.737) 8.515 1.815 ( -0.421 0.000 0.297) 0.515 2.018 ( -0.017 0.000 -1.100) 1.100 2.104 ( -2.529 0.000 -1.968) 3.205 2.168 ( -4.591 0.000 4.763) 6.616 2.185 ( -4.987 0.000 -1.332) 5.162 2.617 ( -2.205 0.000 -3.654) 4.268 2.664 ( -0.645 0.000 4.806) 4.849 3.111 ( 0.882 -0.000 -0.125) 0.891 3.222 ( 0.866 -0.000 -1.136) 1.429 4.258 ( 1.180 -0.000 -0.092) 1.183 4.287 ( 0.220 -0.000 0.001) 0.220 4.839 ( -0.658 0.000 -0.344) 0.743 4.841 ( 0.480 -0.000 0.633) 0.794 4.889 ( -0.777 0.000 -0.100) 0.783 4.945 ( -1.278 0.000 -0.309) 1.315 5.054 ( 1.084 -0.000 -0.301) 1.125 5.092 ( 1.339 -0.000 0.287) 1.369 9.333 ( -0.846 0.000 0.688) 1.090 9.345 ( -0.030 0.000 -0.402) 0.403 10.025 ( -1.134 0.000 -0.676) 1.320 10.101 ( 0.128 -0.000 0.373) 0.395 10.411 ( -0.165 0.000 -0.671) 0.691 10.430 ( -0.890 0.000 0.393) 0.973 10.627 ( 0.863 -0.000 -1.212) 1.488 10.854 ( 1.256 -0.000 0.303) 1.292 ======================= Grid point 31 (21/115) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 10.219 -2.460 0.127) 10.511 0.754 ( 10.199 -3.984 0.522) 10.962 0.841 ( 0.837 -1.726 -1.899) 2.699 1.042 ( 3.681 -2.275 2.086) 4.804 1.119 ( -0.328 2.504 1.006) 2.719 1.188 ( 1.908 -0.372 0.992) 2.182 1.234 ( -8.994 -0.802 2.801) 9.455 1.286 ( -8.898 -3.484 -1.865) 9.736 1.514 ( 1.536 2.156 1.022) 2.838 1.588 ( -0.116 -0.045 1.083) 1.090 1.716 ( 1.154 4.784 -3.709) 6.162 1.800 ( 3.783 2.017 0.993) 4.401 1.947 ( -1.594 6.558 -0.229) 6.753 2.003 ( -2.684 4.961 -2.072) 6.009 2.142 ( -1.265 -0.452 -0.094) 1.346 2.190 ( -4.783 -3.220 1.525) 5.964 2.571 ( 0.451 2.243 -1.506) 2.739 2.683 ( -2.716 -1.287 2.066) 3.647 3.145 ( 0.801 -2.644 -0.078) 2.763 3.252 ( 0.580 -2.259 -0.565) 2.399 4.266 ( 1.174 -0.101 0.038) 1.179 4.306 ( -0.330 -1.431 -0.161) 1.477 4.834 ( -0.530 -0.010 -0.224) 0.575 4.849 ( 0.565 -0.092 0.558) 0.799 4.883 ( -0.389 -0.082 -0.047) 0.400 4.932 ( -1.263 -0.052 -0.368) 1.316 5.058 ( 1.129 0.455 -0.110) 1.222 5.104 ( 0.658 -0.053 0.152) 0.678 9.324 ( -0.453 0.186 0.425) 0.649 9.347 ( -0.014 -0.238 -0.303) 0.385 10.016 ( -0.713 -0.103 -0.468) 0.859 10.102 ( 0.079 0.085 0.184) 0.218 10.410 ( -0.068 -0.285 -0.196) 0.353 10.434 ( -0.880 -0.952 0.025) 1.296 10.629 ( 0.594 0.394 -0.772) 1.051 10.847 ( 1.205 1.707 0.321) 2.114 ======================= Grid point 32 (22/115) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 3.693 -0.750 -0.423) 3.792 0.865 ( 5.000 -0.280 -0.342) 5.019 0.927 ( 3.887 -1.773 -0.964) 4.380 1.063 ( 1.479 0.710 2.854) 3.292 1.103 ( 1.541 0.033 -0.145) 1.548 1.156 ( -4.474 1.824 0.673) 4.878 1.213 ( -6.794 -2.587 1.272) 7.380 1.347 ( 1.143 -6.866 1.258) 7.073 1.453 ( -0.930 4.409 -2.368) 5.091 1.569 ( -1.251 0.539 -0.776) 1.567 1.631 ( -0.288 2.391 -0.688) 2.505 1.779 ( -2.099 7.975 2.112) 8.513 1.816 ( 4.966 1.758 1.232) 5.410 1.894 ( -1.786 4.076 -2.996) 5.364 2.149 ( 0.008 -0.830 -0.723) 1.101 2.221 ( -2.195 -2.976 1.115) 3.863 2.544 ( 2.513 1.707 -0.596) 3.096 2.663 ( -4.156 0.131 0.608) 4.203 3.212 ( 0.753 -3.311 0.115) 3.398 3.298 ( 0.153 -1.907 -0.188) 1.923 4.286 ( 1.262 -0.643 0.150) 1.424 4.324 ( -0.928 -1.059 -0.249) 1.430 4.828 ( -0.373 0.099 -0.075) 0.393 4.852 ( 0.113 0.137 0.257) 0.312 4.889 ( 0.336 -0.622 0.033) 0.708 4.925 ( -0.744 -0.234 -0.244) 0.817 5.058 ( 0.994 0.529 -0.006) 1.126 5.103 ( -0.186 0.375 0.056) 0.422 9.323 ( -0.037 -0.195 0.153) 0.250 9.352 ( 0.022 -0.236 -0.116) 0.264 10.016 ( -0.267 -0.444 -0.197) 0.555 10.099 ( 0.072 0.274 0.055) 0.289 10.423 ( 0.123 -0.991 0.051) 1.000 10.446 ( -0.659 -0.910 -0.075) 1.126 10.618 ( 0.117 0.944 -0.401) 1.033 10.816 ( 0.802 2.500 0.257) 2.638 ======================= Grid point 33 (23/115) ======================= q-point: ( 0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 5.839 -0.000) 5.839 0.840 ( 0.000 1.704 -0.000) 1.704 0.927 ( 0.000 0.928 -0.000) 0.928 1.063 ( 0.000 4.614 -0.000) 4.614 1.078 ( 0.000 2.043 -0.000) 2.043 1.154 ( -0.000 -3.553 0.000) 3.553 1.223 ( -0.000 -2.654 0.000) 2.654 1.341 ( 0.000 4.313 -0.000) 4.313 1.504 ( -0.000 -4.912 0.000) 4.912 1.561 ( -0.000 -0.236 0.000) 0.236 1.635 ( 0.000 5.471 -0.000) 5.471 1.665 ( -0.000 -6.697 0.000) 6.697 1.789 ( 0.000 3.650 -0.000) 3.650 1.844 ( -0.000 -0.614 0.000) 0.614 2.153 ( 0.000 1.000 -0.000) 1.000 2.261 ( -0.000 -1.998 0.000) 1.998 2.540 ( 0.000 0.778 -0.000) 0.778 2.635 ( -0.000 -0.500 0.000) 0.500 3.272 ( -0.000 -2.355 0.000) 2.355 3.318 ( -0.000 -0.190 0.000) 0.190 4.309 ( -0.000 -0.933 0.000) 0.933 4.328 ( -0.000 -0.050 0.000) 0.050 4.824 ( 0.000 0.169 -0.000) 0.169 4.849 ( 0.000 0.184 -0.000) 0.184 4.907 ( -0.000 -0.918 0.000) 0.918 4.927 ( -0.000 -0.315 0.000) 0.315 5.054 ( 0.000 0.576 -0.000) 0.576 5.090 ( 0.000 0.709 -0.000) 0.709 9.330 ( -0.000 -0.461 0.000) 0.461 9.354 ( 0.000 0.010 -0.000) 0.010 10.026 ( -0.000 -0.692 0.000) 0.692 10.093 ( 0.000 0.425 -0.000) 0.425 10.449 ( -0.000 -1.605 0.000) 1.605 10.455 ( -0.000 -0.445 0.000) 0.445 10.596 ( 0.000 1.388 -0.000) 1.388 10.770 ( 0.000 2.718 -0.000) 2.718 ======================= Grid point 41 (24/115) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 4.337 -0.000 0.189) 4.341 0.812 ( 10.707 -0.000 -0.426) 10.715 0.837 ( 4.423 -0.000 0.704) 4.479 1.036 ( -0.354 0.000 1.377) 1.422 1.116 ( -7.607 0.000 -1.358) 7.727 1.138 ( -8.305 0.000 -1.116) 8.379 1.193 ( -1.587 0.000 0.499) 1.664 1.202 ( 2.309 -0.000 1.188) 2.597 1.573 ( 3.002 -0.000 1.711) 3.456 1.592 ( -0.231 0.000 1.719) 1.735 1.768 ( 0.957 -0.000 -4.785) 4.880 1.852 ( 2.850 -0.000 2.102) 3.541 2.013 ( -0.308 0.000 -0.606) 0.679 2.048 ( -2.213 0.000 0.007) 2.213 2.083 ( -4.204 0.000 -1.561) 4.484 2.127 ( -1.437 0.000 1.577) 2.134 2.587 ( -0.434 0.000 -1.241) 1.315 2.667 ( -0.324 0.000 1.774) 1.804 3.120 ( 0.276 -0.000 -0.082) 0.288 3.231 ( 0.343 -0.000 -0.417) 0.540 4.273 ( 0.427 -0.000 -0.014) 0.428 4.290 ( 0.097 -0.000 -0.015) 0.098 4.830 ( -0.222 0.000 -0.137) 0.261 4.854 ( 0.554 -0.000 0.407) 0.687 4.878 ( -0.326 0.000 -0.010) 0.326 4.920 ( -0.969 0.000 -0.314) 1.018 5.069 ( 0.527 -0.000 -0.074) 0.532 5.110 ( 0.500 -0.000 0.097) 0.509 9.323 ( -0.361 0.000 0.259) 0.444 9.343 ( -0.049 0.000 -0.215) 0.221 10.008 ( -0.445 0.000 -0.280) 0.526 10.103 ( 0.011 -0.000 0.106) 0.106 10.407 ( -0.067 0.000 -0.258) 0.267 10.419 ( -0.380 0.000 0.123) 0.399 10.637 ( 0.414 -0.000 -0.358) 0.548 10.871 ( 0.504 -0.000 0.120) 0.518 ======================= Grid point 42 (25/115) ======================= q-point: ( 0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.000 -1.426 0.000) 1.426 0.891 ( -0.000 -1.618 0.000) 1.618 0.906 ( -0.000 -2.516 0.000) 2.516 1.053 ( -0.000 -2.855 0.000) 2.855 1.073 ( -0.000 -0.352 0.000) 0.352 1.132 ( -0.000 -2.900 0.000) 2.900 1.171 ( 0.000 1.741 -0.000) 1.741 1.237 ( -0.000 -3.048 0.000) 3.048 1.547 ( 0.000 4.028 -0.000) 4.028 1.583 ( 0.000 1.154 -0.000) 1.154 1.717 ( 0.000 4.847 -0.000) 4.847 1.863 ( 0.000 0.496 -0.000) 0.496 1.921 ( 0.000 7.450 -0.000) 7.450 1.967 ( 0.000 4.377 -0.000) 4.377 2.129 ( -0.000 -0.766 0.000) 0.766 2.141 ( -0.000 -4.191 0.000) 4.191 2.576 ( 0.000 0.780 -0.000) 0.780 2.659 ( 0.000 0.773 -0.000) 0.773 3.152 ( -0.000 -2.886 0.000) 2.886 3.256 ( -0.000 -2.225 0.000) 2.225 4.280 ( -0.000 -0.503 0.000) 0.503 4.300 ( -0.000 -0.902 0.000) 0.902 4.828 ( 0.000 0.065 -0.000) 0.065 4.856 ( 0.000 0.131 -0.000) 0.131 4.880 ( -0.000 -0.406 0.000) 0.406 4.917 ( -0.000 -0.173 0.000) 0.173 5.069 ( 0.000 0.227 -0.000) 0.227 5.110 ( 0.000 0.276 -0.000) 0.276 9.321 ( 0.000 0.020 -0.000) 0.020 9.346 ( -0.000 -0.295 0.000) 0.295 10.008 ( -0.000 -0.214 0.000) 0.214 10.103 ( 0.000 0.062 -0.000) 0.062 10.410 ( -0.000 -0.401 0.000) 0.401 10.425 ( -0.000 -0.768 0.000) 0.768 10.633 ( 0.000 0.536 -0.000) 0.536 10.859 ( 0.000 1.499 -0.000) 1.499 ======================= Grid point 85 (26/115) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 6.597 -0.000 10.215) 12.160 0.252 ( -0.522 0.000 12.274) 12.285 0.374 ( -2.839 0.000 17.397) 17.627 0.781 ( -0.655 0.000 -6.224) 6.259 1.035 ( -1.151 0.000 -10.410) 10.473 1.225 ( -0.478 0.000 -2.449) 2.495 1.308 ( 2.307 -0.000 -1.586) 2.799 1.434 ( 4.260 -0.000 8.103) 9.155 1.586 ( 13.191 -0.000 -3.074) 13.544 1.630 ( -4.908 0.000 4.413) 6.600 1.813 ( -3.986 0.000 -3.238) 5.135 1.910 ( 1.651 -0.000 -3.582) 3.944 2.132 ( 0.541 -0.000 0.984) 1.123 2.138 ( -6.156 0.000 0.687) 6.194 2.213 ( -4.878 0.000 1.810) 5.203 2.355 ( 2.146 -0.000 -1.495) 2.615 2.644 ( 4.396 -0.000 2.061) 4.856 2.853 ( -4.143 0.000 -2.792) 4.996 3.044 ( 1.609 -0.000 2.693) 3.137 3.185 ( -0.947 0.000 -0.894) 1.302 4.284 ( 0.095 -0.000 0.610) 0.617 4.319 ( -4.616 0.000 -0.144) 4.619 4.857 ( 0.412 -0.000 0.312) 0.517 4.890 ( -0.799 0.000 -0.426) 0.905 4.898 ( 0.568 -0.000 0.186) 0.598 4.910 ( -0.080 0.000 -0.110) 0.136 5.028 ( -0.163 0.000 0.138) 0.213 5.058 ( -0.328 0.000 -0.475) 0.577 9.342 ( 0.075 -0.000 0.184) 0.199 9.357 ( -0.069 0.000 -0.174) 0.187 10.076 ( -1.226 0.000 -0.358) 1.277 10.078 ( 0.706 -0.000 -0.417) 0.820 10.462 ( 0.375 -0.000 1.032) 1.098 10.463 ( -2.920 0.000 0.998) 3.086 10.618 ( 7.545 -0.000 -0.668) 7.574 10.622 ( -1.804 0.000 -0.738) 1.949 ======================= Grid point 86 (27/115) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 3.058 -3.918 6.789) 8.414 0.354 ( 7.493 -4.918 7.390) 11.617 0.588 ( 3.685 -11.808 12.279) 17.429 0.774 ( -0.301 -1.017 -6.621) 6.705 0.953 ( 0.489 4.464 -8.851) 9.925 1.271 ( -0.702 -3.618 0.804) 3.772 1.313 ( 2.326 1.192 -1.532) 3.030 1.497 ( 2.819 -1.322 5.537) 6.353 1.567 ( -3.695 2.369 3.519) 5.626 1.596 ( 6.586 5.300 -1.690) 8.621 1.843 ( 1.995 -2.744 -5.901) 6.807 1.870 ( -0.345 4.400 -2.525) 5.085 1.997 ( -12.141 3.470 1.961) 12.779 2.101 ( 0.062 3.986 0.822) 4.070 2.179 ( -0.966 1.538 0.195) 1.826 2.352 ( 0.402 0.961 -0.577) 1.191 2.670 ( 0.298 1.734 2.580) 3.123 2.820 ( -1.461 -0.839 -2.376) 2.913 3.092 ( 1.175 -2.688 2.099) 3.607 3.200 ( -0.220 -2.170 -1.387) 2.585 4.247 ( -0.550 0.457 2.504) 2.604 4.337 ( -2.732 -2.166 -1.716) 3.886 4.848 ( -0.460 0.679 0.297) 0.873 4.879 ( 0.463 0.652 -0.298) 0.854 4.904 ( -0.723 -0.576 -0.062) 0.927 4.929 ( 0.580 -0.875 -0.129) 1.057 5.030 ( 0.811 0.051 0.441) 0.925 5.051 ( -0.550 0.076 -0.598) 0.816 9.344 ( -0.513 -0.090 0.240) 0.573 9.357 ( -0.127 -0.065 0.032) 0.146 10.063 ( -1.476 -0.045 -0.590) 1.590 10.085 ( 0.542 0.041 -0.053) 0.546 10.441 ( -0.640 0.225 1.532) 1.676 10.484 ( 0.228 -1.147 0.625) 1.326 10.604 ( -1.052 -0.050 -1.358) 1.718 10.643 ( 6.519 3.320 -0.710) 7.350 ======================= Grid point 87 (28/115) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 4.444 -7.523 1.053) 8.801 0.532 ( 5.156 -6.536 3.443) 9.009 0.781 ( 2.609 -0.351 -1.285) 2.929 0.805 ( 3.865 -1.267 -6.903) 8.012 0.944 ( 2.437 -6.987 3.906) 8.367 1.266 ( 0.754 4.615 4.454) 6.458 1.329 ( -0.932 -0.987 2.579) 2.914 1.469 ( 0.118 3.550 -0.228) 3.559 1.554 ( 3.013 3.210 -1.466) 4.640 1.586 ( -0.321 -2.455 0.607) 2.549 1.753 ( 0.170 6.041 -1.283) 6.179 1.837 ( -8.284 2.533 5.031) 10.018 1.888 ( -1.093 -1.961 -8.809) 9.091 1.997 ( -1.283 5.628 1.041) 5.865 2.124 ( -1.253 3.024 -0.069) 3.274 2.347 ( 0.663 0.037 -0.176) 0.687 2.588 ( -5.547 3.665 0.631) 6.678 2.846 ( 2.709 -0.464 0.411) 2.779 3.157 ( -0.440 -3.120 0.884) 3.273 3.249 ( 0.883 -2.688 -1.169) 3.062 4.253 ( -0.409 -0.663 1.255) 1.477 4.343 ( -0.739 -0.762 -1.778) 2.071 4.836 ( -0.089 0.302 0.188) 0.367 4.871 ( 0.935 0.824 -0.002) 1.247 4.905 ( -1.761 -0.661 -0.157) 1.887 4.942 ( 0.084 -0.106 0.136) 0.192 5.031 ( -0.306 0.348 -0.148) 0.486 5.057 ( 1.335 -0.560 -0.120) 1.453 9.337 ( -0.897 0.064 0.080) 0.903 9.356 ( -0.004 0.108 0.361) 0.377 10.052 ( -1.267 -0.243 -0.479) 1.377 10.084 ( 0.388 0.434 0.190) 0.613 10.441 ( -0.375 -0.402 0.914) 1.067 10.503 ( -0.294 -0.569 -0.262) 0.692 10.600 ( -0.715 -0.625 -1.715) 1.961 10.638 ( 5.537 2.602 0.627) 6.149 ======================= Grid point 88 (29/115) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 1.771 -4.179 1.297) 4.721 0.699 ( 4.121 -5.738 -0.126) 7.066 0.778 ( 3.241 1.062 -3.599) 4.958 0.865 ( 2.905 -3.936 -4.684) 6.772 1.110 ( 1.737 -1.688 6.972) 7.380 1.179 ( -0.066 2.844 2.906) 4.067 1.297 ( -1.522 3.531 2.485) 4.578 1.425 ( 3.526 2.541 -0.481) 4.373 1.506 ( -0.704 2.327 -2.686) 3.623 1.572 ( -0.668 1.410 -2.864) 3.261 1.681 ( 0.330 3.686 -1.868) 4.145 1.763 ( -4.962 -0.336 4.880) 6.968 1.900 ( -0.706 -1.264 1.251) 1.913 1.928 ( -2.343 -1.440 -3.294) 4.291 2.055 ( -0.276 3.146 -0.172) 3.163 2.351 ( 0.521 0.431 -0.473) 0.825 2.462 ( -5.435 3.769 -0.242) 6.618 2.868 ( 2.112 0.608 0.827) 2.348 3.199 ( -1.031 -1.886 0.252) 2.164 3.305 ( 1.050 -2.217 -0.233) 2.464 4.262 ( -0.687 -0.583 0.107) 0.907 4.351 ( 0.600 -0.439 -1.213) 1.423 4.836 ( 0.446 -0.079 0.142) 0.474 4.865 ( 1.051 0.703 0.166) 1.275 4.897 ( -2.154 -0.405 -0.082) 2.194 4.938 ( -0.285 0.301 0.012) 0.415 5.020 ( -0.426 0.264 -0.148) 0.522 5.083 ( 1.512 -0.612 -0.017) 1.631 9.328 ( -0.625 0.141 -0.025) 0.641 9.355 ( 0.076 0.055 0.111) 0.145 10.048 ( -0.912 -0.476 -0.264) 1.062 10.078 ( 0.364 0.623 0.177) 0.743 10.452 ( -0.152 -0.739 0.560) 0.939 10.498 ( -0.761 0.335 -0.835) 1.178 10.606 ( -0.649 -0.842 -1.568) 1.895 10.648 ( 4.357 1.415 1.136) 4.720 ======================= Grid point 89 (30/115) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -0.991 0.491 1.106) 1.564 0.781 ( -0.322 -0.808 -1.145) 1.438 0.820 ( 3.838 -1.738 1.145) 4.366 0.966 ( 1.202 -4.126 -2.120) 4.792 1.089 ( 0.172 -0.693 2.388) 2.493 1.155 ( -1.677 3.808 1.175) 4.323 1.220 ( 0.769 1.928 -0.227) 2.088 1.424 ( 0.682 1.238 -1.736) 2.239 1.471 ( 3.490 0.988 -3.993) 5.394 1.536 ( -1.863 2.889 -1.849) 3.903 1.603 ( 0.126 1.773 -1.023) 2.051 1.772 ( -1.471 -2.233 7.723) 8.172 1.931 ( -1.056 -0.931 0.077) 1.410 1.953 ( -0.161 -1.855 -2.875) 3.425 2.019 ( -0.933 -0.955 1.368) 1.911 2.319 ( -0.665 2.397 0.930) 2.656 2.381 ( -1.119 1.099 -2.916) 3.311 2.868 ( 0.562 0.597 0.699) 1.078 3.211 ( -0.431 -0.161 0.082) 0.467 3.345 ( 0.347 -1.189 0.574) 1.365 4.262 ( -0.295 0.039 -0.406) 0.504 4.365 ( 0.555 -0.571 -0.648) 1.026 4.843 ( 0.244 -0.047 0.042) 0.252 4.867 ( 1.596 0.312 0.243) 1.644 4.882 ( -2.033 -0.186 0.156) 2.047 4.929 ( -0.254 0.221 -0.315) 0.460 5.014 ( -0.131 0.052 -0.011) 0.142 5.101 ( 0.620 -0.224 -0.016) 0.660 9.321 ( -0.174 0.122 -0.144) 0.257 9.356 ( 0.133 -0.075 -0.148) 0.213 10.051 ( -0.545 -0.561 -0.164) 0.799 10.070 ( 0.429 0.508 0.252) 0.711 10.462 ( -0.188 -0.107 -0.190) 0.288 10.484 ( -0.131 0.081 -0.375) 0.406 10.610 ( -1.443 -0.797 -1.374) 2.146 10.661 ( 2.701 0.880 1.074) 3.037 ======================= Grid point 90 (31/115) ======================= q-point: (-0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -1.621 2.140 0.492) 2.730 0.754 ( -2.548 1.681 -0.478) 3.090 0.852 ( 0.149 1.599 0.475) 1.675 0.958 ( -2.287 4.372 -1.994) 5.322 1.110 ( -1.475 -1.968 3.450) 4.237 1.167 ( 2.142 -3.822 0.319) 4.393 1.228 ( 0.181 -2.246 0.058) 2.254 1.409 ( -2.129 -0.695 -2.264) 3.185 1.456 ( 3.126 3.557 -4.063) 6.240 1.487 ( 0.358 -0.773 -2.157) 2.319 1.597 ( 0.805 -1.023 0.318) 1.340 1.841 ( 0.407 -3.418 5.494) 6.483 1.883 ( 1.870 5.392 1.783) 5.979 1.975 ( -1.465 -2.145 -1.655) 3.080 2.080 ( -1.088 -4.500 0.924) 4.721 2.297 ( 1.376 0.635 -0.196) 1.528 2.366 ( 1.831 -0.084 -2.860) 3.397 2.863 ( -0.948 -0.057 0.590) 1.118 3.201 ( 0.497 1.149 -0.074) 1.254 3.354 ( -0.457 0.409 0.710) 0.938 4.255 ( 0.224 0.548 -0.543) 0.804 4.378 ( 0.054 -0.512 -0.399) 0.651 4.839 ( -0.416 0.247 -0.015) 0.484 4.872 ( -1.435 -0.372 0.390) 1.533 4.883 ( 2.161 0.022 0.134) 2.165 4.926 ( 0.047 -0.006 -0.425) 0.428 5.016 ( 0.124 -0.187 0.014) 0.224 5.101 ( -0.518 0.282 -0.021) 0.590 9.320 ( 0.219 -0.032 -0.171) 0.280 9.359 ( 0.129 -0.034 -0.092) 0.162 10.056 ( -0.004 -0.174 -0.168) 0.242 10.070 ( 0.296 -0.057 0.341) 0.455 10.451 ( -0.120 0.606 -0.387) 0.729 10.493 ( 0.704 -0.440 -0.211) 0.857 10.603 ( -2.815 -0.732 -1.305) 3.188 10.665 ( 1.113 0.650 0.946) 1.599 ======================= Grid point 91 (32/115) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -2.696 2.521 0.223) 3.698 0.664 ( -4.733 6.373 -1.355) 8.053 0.760 ( -1.460 1.958 -4.892) 5.468 0.881 ( -0.889 2.098 -0.646) 2.369 1.136 ( 0.213 -0.807 3.537) 3.634 1.160 ( -4.427 5.837 4.480) 8.587 1.305 ( -2.494 -5.002 1.551) 5.801 1.413 ( -0.569 -1.613 -0.846) 1.908 1.441 ( 5.375 -1.880 -3.335) 6.599 1.560 ( 0.098 -4.031 -1.556) 4.322 1.666 ( 2.382 -5.125 -0.850) 5.716 1.770 ( 3.061 7.904 0.600) 8.497 1.926 ( -3.378 -5.066 4.056) 7.316 2.026 ( 1.587 -3.621 -0.442) 3.978 2.138 ( 0.632 -1.654 0.448) 1.826 2.295 ( 0.851 0.320 -2.180) 2.362 2.423 ( 5.209 -2.266 -0.833) 5.741 2.856 ( -1.772 -0.494 0.622) 1.942 3.177 ( 0.943 2.119 -0.168) 2.326 3.324 ( -0.978 1.983 0.167) 2.218 4.245 ( 0.400 0.720 -0.357) 0.898 4.384 ( 0.022 -0.194 -0.438) 0.480 4.831 ( -0.404 0.121 0.026) 0.423 4.872 ( -1.150 -0.714 0.316) 1.390 4.900 ( 2.143 0.369 -0.008) 2.174 4.930 ( 0.432 -0.275 -0.187) 0.545 5.022 ( 0.156 -0.339 -0.091) 0.385 5.084 ( -1.273 0.593 -0.011) 1.404 9.327 ( 0.565 -0.261 -0.061) 0.625 9.359 ( 0.194 0.172 0.213) 0.336 10.059 ( 0.516 -0.041 -0.058) 0.521 10.076 ( 0.161 -0.232 0.187) 0.339 10.442 ( 0.189 0.330 0.281) 0.473 10.506 ( 1.055 -0.031 -0.496) 1.166 10.584 ( -4.278 -0.979 -1.525) 4.646 10.661 ( -0.140 0.423 0.810) 0.925 ======================= Grid point 92 (33/115) ======================= q-point: (-0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -4.749 5.833 1.849) 7.746 0.444 ( -4.122 10.192 -2.146) 11.201 0.750 ( -2.963 1.800 1.668) 3.847 0.847 ( -1.225 -0.229 -4.060) 4.247 0.973 ( -3.667 5.504 -0.337) 6.622 1.184 ( 1.527 -2.216 5.138) 5.800 1.337 ( -1.920 -0.311 1.379) 2.384 1.439 ( 1.641 0.047 -1.647) 2.326 1.520 ( 0.289 -0.637 0.704) 0.992 1.641 ( 4.330 -4.088 -2.544) 6.476 1.659 ( -1.290 2.795 1.810) 3.571 1.808 ( 0.711 -6.790 -0.500) 6.846 2.008 ( -1.773 -5.772 1.631) 6.254 2.117 ( 0.243 -4.355 -0.730) 4.422 2.163 ( 2.264 0.171 -0.134) 2.275 2.298 ( 1.370 -0.133 -2.010) 2.436 2.514 ( 5.518 -1.993 -0.008) 5.867 2.858 ( -1.301 -1.174 0.805) 1.929 3.133 ( 0.392 3.307 0.143) 3.334 3.270 ( -1.043 2.537 -0.512) 2.790 4.235 ( 0.214 0.455 0.582) 0.769 4.385 ( 0.655 0.259 -0.728) 1.013 4.831 ( 0.150 -0.276 0.066) 0.321 4.878 ( -1.074 -0.907 0.105) 1.410 4.906 ( 1.503 0.636 -0.073) 1.633 4.938 ( 0.381 0.030 0.046) 0.385 5.027 ( -0.384 -0.165 -0.193) 0.460 5.063 ( -0.775 0.296 -0.033) 0.830 9.338 ( 0.541 -0.313 0.074) 0.629 9.358 ( 0.570 0.362 0.446) 0.809 10.067 ( 0.790 -0.130 -0.054) 0.803 10.080 ( 0.227 -0.040 0.058) 0.238 10.442 ( 0.145 0.040 0.959) 0.971 10.508 ( 0.392 0.614 0.320) 0.796 10.565 ( -4.508 -1.781 -2.515) 5.460 10.651 ( -0.974 0.156 0.522) 1.116 ======================= Grid point 93 (34/115) ======================= q-point: (-0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( -4.978 5.053 4.990) 8.672 0.251 ( -2.316 6.008 6.292) 9.003 0.566 ( -5.158 12.029 12.408) 18.035 0.808 ( -1.060 1.033 -5.037) 5.250 0.990 ( -0.798 -5.869 -9.612) 11.290 1.258 ( 1.792 -2.407 4.777) 5.642 1.294 ( -0.198 3.624 -2.303) 4.299 1.414 ( 4.130 3.672 2.348) 6.005 1.510 ( 0.681 -0.099 -0.306) 0.753 1.639 ( -5.099 -2.420 4.315) 7.104 1.776 ( 4.712 -4.293 -1.971) 6.672 1.900 ( -0.636 -2.454 -1.684) 3.044 2.096 ( -0.097 -3.377 0.964) 3.513 2.150 ( -1.672 -0.806 -3.384) 3.860 2.203 ( -1.740 -3.339 1.760) 4.156 2.323 ( 3.105 -0.837 -2.315) 3.962 2.594 ( 5.262 -0.954 1.317) 5.507 2.872 ( -1.851 -1.296 -0.577) 2.332 3.068 ( 0.103 3.311 1.303) 3.560 3.216 ( -0.991 1.879 -0.714) 2.241 4.242 ( -0.019 -1.217 2.090) 2.419 4.377 ( 0.751 1.456 -1.695) 2.357 4.844 ( 0.710 -0.561 0.147) 0.917 4.885 ( -0.844 -0.807 -0.248) 1.194 4.903 ( 0.510 0.621 0.075) 0.807 4.929 ( -0.397 0.861 -0.120) 0.955 5.025 ( -0.324 -0.263 0.045) 0.419 5.059 ( -0.099 -0.073 -0.302) 0.326 9.344 ( 0.104 0.051 0.211) 0.241 9.358 ( 0.758 0.345 0.080) 0.837 10.076 ( 0.624 0.012 -0.433) 0.760 10.082 ( 0.163 0.092 0.040) 0.191 10.448 ( -0.180 -0.521 1.351) 1.459 10.493 ( -1.488 0.395 0.651) 1.672 10.565 ( -1.480 -1.666 -1.478) 2.674 10.639 ( -1.465 0.032 -0.085) 1.468 ======================= Grid point 95 (35/115) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 3.080 -0.000 10.673) 11.109 0.341 ( 5.111 -0.000 9.895) 11.137 0.555 ( 13.737 -0.000 10.730) 17.431 0.752 ( 0.320 -0.000 -6.941) 6.948 0.993 ( 0.502 -0.000 -9.081) 9.095 1.214 ( 0.457 -0.000 -1.647) 1.709 1.347 ( 2.587 -0.000 -1.209) 2.856 1.531 ( 3.717 -0.000 7.680) 8.532 1.569 ( -3.034 0.000 2.264) 3.786 1.698 ( -6.685 0.000 -5.563) 8.697 1.769 ( 5.320 -0.000 -8.739) 10.231 1.925 ( -5.557 0.000 3.417) 6.523 1.938 ( -5.505 0.000 2.051) 5.875 2.140 ( -0.149 0.000 0.347) 0.378 2.197 ( 1.004 -0.000 -1.057) 1.458 2.351 ( -2.012 0.000 -0.053) 2.013 2.727 ( 2.957 -0.000 4.629) 5.493 2.743 ( -6.539 0.000 -3.908) 7.618 3.087 ( 1.608 -0.000 2.688) 3.132 3.171 ( -0.038 0.000 -1.725) 1.725 4.247 ( -2.014 0.000 2.508) 3.217 4.288 ( -0.005 0.000 0.727) 0.727 4.854 ( -0.607 0.000 0.593) 0.849 4.870 ( -1.209 0.000 -0.649) 1.373 4.906 ( 0.128 -0.000 0.112) 0.170 4.929 ( 1.735 -0.000 -0.154) 1.741 5.040 ( 1.261 -0.000 0.398) 1.323 5.044 ( -0.847 0.000 -0.664) 1.076 9.343 ( -0.030 0.000 0.068) 0.074 9.355 ( 0.024 -0.000 -0.335) 0.336 10.050 ( -1.065 0.000 -1.071) 1.510 10.090 ( 0.633 -0.000 -0.062) 0.636 10.441 ( -1.144 0.000 1.732) 2.076 10.473 ( 0.125 -0.000 1.716) 1.720 10.589 ( -0.874 0.000 -1.879) 2.072 10.743 ( 5.426 -0.000 -3.553) 6.486 ======================= Grid point 96 (36/115) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 7.360 -2.936 4.618) 9.171 0.496 ( 6.038 -4.629 6.175) 9.798 0.757 ( 1.177 -1.218 -5.933) 6.170 0.781 ( 11.389 -7.481 8.848) 16.247 0.949 ( 2.389 3.045 -7.549) 8.483 1.264 ( -0.042 -3.771 -0.607) 3.820 1.349 ( 1.480 2.180 2.197) 3.431 1.523 ( -0.574 2.281 -0.788) 2.481 1.574 ( 1.620 0.027 5.356) 5.596 1.635 ( -2.152 -0.115 -4.298) 4.808 1.758 ( -3.446 2.708 -7.532) 8.715 1.795 ( -11.617 1.261 8.259) 14.309 1.912 ( 2.778 3.593 -2.157) 5.028 2.093 ( -1.394 4.551 -0.091) 4.760 2.178 ( 0.559 2.484 -1.113) 2.779 2.337 ( -1.787 -0.698 0.319) 1.945 2.610 ( -5.193 4.151 -1.867) 6.905 2.817 ( -0.437 -3.554 2.344) 4.280 3.116 ( 0.906 -1.432 1.435) 2.220 3.201 ( 0.920 -2.742 -1.358) 3.195 4.244 ( -0.314 -0.184 1.557) 1.599 4.309 ( -0.301 -1.686 -0.246) 1.730 4.841 ( -0.243 0.437 0.157) 0.524 4.870 ( -1.241 -0.768 -0.080) 1.462 4.899 ( 0.099 0.692 0.150) 0.715 4.944 ( 0.818 -0.024 -0.103) 0.825 5.032 ( -0.529 0.300 -0.448) 0.755 5.059 ( 1.550 -0.514 0.111) 1.636 9.336 ( -0.230 0.422 -0.170) 0.509 9.356 ( -0.212 -0.099 0.233) 0.330 10.038 ( -0.993 0.029 -0.821) 1.289 10.094 ( 0.350 0.158 -0.042) 0.386 10.433 ( -0.852 -0.093 1.230) 1.499 10.484 ( -0.744 -0.815 1.076) 1.541 10.586 ( 0.277 -0.269 -1.636) 1.681 10.745 ( 4.595 2.939 -1.450) 5.644 ======================= Grid point 97 (37/115) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 7.063 -4.605 0.690) 8.460 0.641 ( 5.926 -4.458 1.658) 7.599 0.799 ( 2.117 -2.303 -3.313) 4.557 0.886 ( 5.878 3.556 -7.254) 9.991 1.051 ( 6.019 -7.569 7.219) 12.068 1.261 ( -3.603 3.587 4.592) 6.851 1.333 ( 1.616 1.147 1.892) 2.740 1.492 ( 2.005 1.137 -2.373) 3.308 1.570 ( -2.723 0.526 -1.135) 2.997 1.582 ( -0.610 6.284 -1.042) 6.399 1.668 ( -5.993 -3.726 -2.658) 7.541 1.722 ( -4.340 1.335 3.896) 5.983 1.867 ( 0.282 1.746 -0.923) 1.995 1.963 ( -3.113 5.954 2.290) 7.098 2.126 ( 0.836 2.989 -1.291) 3.362 2.342 ( -1.289 -0.890 -0.135) 1.572 2.489 ( -3.754 3.745 -2.258) 5.763 2.856 ( -2.542 -1.635 1.619) 3.429 3.163 ( 1.266 -2.135 0.309) 2.501 3.265 ( 1.068 -2.828 -0.786) 3.124 4.250 ( 0.085 -0.376 0.460) 0.600 4.336 ( 0.066 -1.254 -0.696) 1.436 4.838 ( 0.239 -0.046 -0.018) 0.244 4.870 ( -1.468 -0.483 0.130) 1.551 4.887 ( 0.349 0.662 0.309) 0.810 4.942 ( -0.112 0.372 -0.289) 0.485 5.023 ( -0.021 0.344 -0.165) 0.382 5.085 ( 1.392 -0.596 -0.002) 1.514 9.327 ( -0.178 0.246 -0.008) 0.304 9.355 ( -0.284 -0.034 0.293) 0.409 10.032 ( -0.807 -0.333 -0.345) 0.938 10.090 ( 0.231 0.399 -0.098) 0.471 10.436 ( -0.549 -0.649 0.735) 1.124 10.487 ( -1.205 -0.364 -0.066) 1.260 10.593 ( 0.624 -0.205 -1.018) 1.211 10.729 ( 4.095 2.618 -0.146) 4.862 ======================= Grid point 98 (38/115) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 4.966 -0.159 0.691) 5.017 0.765 ( 3.307 -2.351 -1.726) 4.409 0.843 ( 4.761 0.075 -2.007) 5.167 0.904 ( 3.107 -2.785 -4.090) 5.843 1.133 ( -1.694 3.536 5.545) 6.791 1.193 ( -0.446 1.038 1.928) 2.234 1.290 ( 0.897 3.981 1.331) 4.292 1.456 ( -2.090 2.505 -1.842) 3.746 1.508 ( 2.715 1.365 -1.602) 3.436 1.554 ( -0.075 -0.981 -2.088) 2.308 1.637 ( -4.808 2.921 2.833) 6.299 1.727 ( -0.445 -2.967 -0.071) 3.001 1.845 ( -4.373 -1.722 -1.553) 4.950 1.883 ( -1.627 -0.261 5.182) 5.437 2.086 ( 2.379 2.499 -1.089) 3.618 2.333 ( -2.282 0.297 -0.217) 2.311 2.406 ( 0.473 2.438 -2.607) 3.600 2.846 ( -4.670 -0.796 0.827) 4.809 3.211 ( 2.139 -1.065 0.128) 2.393 3.317 ( 0.345 -2.013 -0.147) 2.048 4.261 ( 0.684 -0.299 -0.135) 0.759 4.354 ( -0.111 -0.751 -0.679) 1.019 4.842 ( -0.045 -0.128 -0.117) 0.179 4.863 ( -1.281 -0.141 0.208) 1.305 4.885 ( 0.869 0.191 0.449) 0.997 4.933 ( -0.150 0.323 -0.498) 0.612 5.018 ( 0.409 0.316 0.028) 0.517 5.102 ( 0.494 -0.244 -0.037) 0.552 9.324 ( 0.126 0.122 0.018) 0.176 9.355 ( -0.142 -0.089 -0.013) 0.168 10.035 ( -0.513 -0.623 -0.018) 0.807 10.084 ( 0.279 0.494 -0.118) 0.579 10.449 ( -0.233 -0.949 0.327) 1.030 10.479 ( -0.916 -0.017 -0.501) 1.044 10.596 ( -0.025 0.151 -0.608) 0.626 10.717 ( 2.891 2.076 0.159) 3.563 ======================= Grid point 99 (39/115) ======================= q-point: ( 0.56 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 3.175 3.744 1.179) 5.048 0.770 ( -0.337 1.449 -0.528) 1.578 0.890 ( 3.013 0.408 0.289) 3.054 0.961 ( -0.905 -1.387 -1.211) 2.052 1.094 ( -0.970 0.971 -0.051) 1.373 1.141 ( 1.102 0.622 2.072) 2.428 1.242 ( 0.926 2.217 0.546) 2.464 1.391 ( -2.709 1.340 -2.435) 3.881 1.497 ( 1.183 2.598 -4.202) 5.080 1.545 ( 1.625 2.128 -2.291) 3.524 1.579 ( -1.750 -1.058 -0.360) 2.077 1.769 ( -1.664 -2.101 7.843) 8.288 1.881 ( -3.598 -4.908 -2.113) 6.442 1.931 ( -0.020 -4.514 1.603) 4.790 2.056 ( 2.573 3.465 0.667) 4.367 2.306 ( -1.288 0.247 -0.879) 1.579 2.395 ( 4.015 0.549 -2.088) 4.559 2.817 ( -5.802 -1.216 0.488) 5.948 3.238 ( 2.724 0.655 0.142) 2.806 3.344 ( -0.658 -0.905 0.548) 1.246 4.270 ( 1.258 0.293 -0.431) 1.362 4.362 ( -0.720 -0.656 -0.508) 1.099 4.838 ( -0.815 0.124 0.001) 0.824 4.856 ( -0.820 -0.090 0.183) 0.845 4.899 ( 1.606 -0.335 0.326) 1.672 4.928 ( 0.259 0.129 -0.456) 0.540 5.018 ( 0.618 0.198 0.051) 0.651 5.101 ( -0.648 0.260 -0.047) 0.700 9.324 ( 0.473 0.104 -0.143) 0.505 9.356 ( -0.116 -0.188 -0.183) 0.287 10.044 ( -0.252 -0.678 0.067) 0.726 10.078 ( 0.361 0.345 0.000) 0.499 10.457 ( -0.180 0.129 -0.437) 0.490 10.482 ( -0.063 -0.945 -0.104) 0.953 10.584 ( -1.030 0.566 -0.331) 1.221 10.701 ( 1.402 1.724 0.078) 2.223 ======================= Grid point 100 (40/115) ======================= q-point: (-0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 2.216 4.667 1.475) 5.372 0.715 ( -1.346 3.499 0.376) 3.767 0.849 ( -0.220 5.473 -1.763) 5.754 0.925 ( -1.163 3.141 -0.994) 3.494 1.081 ( -2.641 -2.777 3.611) 5.266 1.208 ( 2.158 -1.037 0.697) 2.493 1.222 ( -1.094 -0.866 0.439) 1.463 1.357 ( -2.276 -1.238 -1.605) 3.048 1.483 ( 1.383 1.719 -3.116) 3.818 1.502 ( 1.856 -1.044 -2.084) 2.980 1.626 ( 2.475 -2.716 -1.706) 4.051 1.804 ( -4.665 -3.752 2.723) 6.576 1.941 ( 0.359 3.902 1.574) 4.223 1.955 ( 1.753 -1.799 -0.426) 2.548 2.066 ( -0.645 -4.705 1.155) 4.888 2.295 ( -0.478 -0.139 -1.936) 1.999 2.453 ( 6.947 -1.183 0.320) 7.054 2.793 ( -5.875 -1.970 0.010) 6.197 3.237 ( 2.758 2.017 0.237) 3.425 3.339 ( -1.419 0.593 0.602) 1.652 4.269 ( 1.455 0.965 -0.542) 1.828 4.366 ( -1.097 -0.841 -0.567) 1.494 4.828 ( -0.655 0.087 0.168) 0.682 4.853 ( -0.718 -0.282 0.060) 0.774 4.922 ( 1.894 -0.240 0.102) 1.912 4.930 ( 0.448 -0.074 -0.168) 0.485 5.021 ( 0.553 0.055 -0.005) 0.556 5.082 ( -1.432 0.585 -0.059) 1.548 9.328 ( 0.687 -0.065 -0.197) 0.718 9.358 ( -0.186 -0.222 -0.100) 0.306 10.054 ( -0.023 -0.543 -0.042) 0.545 10.078 ( 0.329 0.044 0.121) 0.353 10.450 ( 0.145 0.320 -0.085) 0.362 10.502 ( 0.374 -0.934 -0.542) 1.142 10.556 ( -1.741 0.907 -0.025) 1.963 10.678 ( 0.074 1.352 -0.133) 1.360 ======================= Grid point 101 (41/115) ======================= q-point: (-0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.767 6.147 2.075) 6.533 0.612 ( -0.605 7.697 -0.090) 7.722 0.734 ( 0.667 2.377 -5.354) 5.895 0.862 ( -0.682 2.353 -2.146) 3.256 1.091 ( -4.298 5.878 5.471) 9.108 1.152 ( 0.311 -1.379 2.731) 3.075 1.284 ( -0.581 -3.495 2.454) 4.309 1.402 ( -0.401 -3.563 0.168) 3.590 1.501 ( 1.363 -0.801 -0.896) 1.817 1.568 ( 2.059 -5.305 -2.588) 6.252 1.718 ( 3.623 -3.388 -1.896) 5.310 1.785 ( -1.953 5.364 -2.293) 6.152 1.882 ( -1.042 -3.766 3.184) 5.040 2.025 ( -1.636 -3.780 -1.540) 4.397 2.140 ( -0.775 -2.857 0.336) 2.979 2.300 ( 1.013 -0.495 -1.285) 1.709 2.543 ( 5.946 -1.477 2.299) 6.544 2.792 ( -3.873 -2.751 -0.632) 4.792 3.210 ( 1.950 3.254 0.487) 3.824 3.302 ( -1.389 1.874 -0.216) 2.343 4.259 ( 1.043 1.212 -0.029) 1.600 4.372 ( -0.897 -0.920 -1.152) 1.725 4.826 ( -0.106 -0.238 0.268) 0.374 4.855 ( -0.633 -0.547 -0.071) 0.840 4.929 ( 0.802 0.440 0.002) 0.915 4.944 ( 0.904 -0.165 -0.004) 0.919 5.023 ( 0.062 0.106 0.035) 0.128 5.060 ( -1.040 0.307 -0.168) 1.098 9.337 ( 0.544 -0.214 0.031) 0.586 9.361 ( -0.183 -0.243 0.058) 0.309 10.065 ( 0.204 -0.466 -0.089) 0.517 10.081 ( -0.015 -0.110 0.045) 0.120 10.447 ( 0.128 0.258 0.512) 0.587 10.521 ( 1.000 -0.203 -0.119) 1.028 10.523 ( -1.557 0.470 -0.432) 1.683 10.652 ( -0.864 0.877 -0.465) 1.316 ======================= Grid point 102 (42/115) ======================= q-point: (-0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 0.846 8.287 2.288) 8.639 0.437 ( 3.172 9.911 1.835) 10.567 0.730 ( 0.443 2.738 1.744) 3.276 0.816 ( -0.419 1.350 -5.585) 5.761 0.928 ( -1.011 4.573 0.042) 4.684 1.229 ( 1.378 -3.544 4.753) 6.087 1.325 ( -0.200 -0.254 2.383) 2.405 1.464 ( 1.304 -2.362 0.115) 2.701 1.515 ( 0.323 -1.171 0.534) 1.327 1.617 ( -2.841 5.620 -0.053) 6.297 1.722 ( 3.849 -6.834 -1.943) 8.081 1.836 ( 2.445 -3.302 -0.274) 4.118 1.986 ( -1.770 -6.817 -0.053) 7.044 2.046 ( -5.492 -2.343 -3.768) 7.061 2.163 ( -2.110 -1.533 0.600) 2.676 2.324 ( 1.881 -0.741 -1.004) 2.257 2.619 ( 2.845 -1.733 3.646) 4.939 2.818 ( -1.149 -2.058 -1.731) 2.924 3.151 ( 0.807 4.153 1.144) 4.383 3.250 ( -0.552 2.392 -1.154) 2.713 4.247 ( 0.473 0.737 1.246) 1.523 4.375 ( -1.281 -0.319 -2.023) 2.416 4.836 ( 0.177 -0.620 0.341) 0.729 4.862 ( -0.245 -0.754 -0.289) 0.843 4.923 ( 0.062 0.763 0.234) 0.800 4.943 ( -0.045 0.567 -0.313) 0.649 5.023 ( 0.340 0.012 0.316) 0.464 5.053 ( -0.355 -0.137 -0.434) 0.577 9.345 ( 0.134 -0.166 0.493) 0.537 9.362 ( -0.478 -0.027 -0.106) 0.490 10.074 ( -0.208 -0.260 -0.192) 0.384 10.080 ( -0.364 -0.109 -0.095) 0.392 10.443 ( -0.310 0.185 1.008) 1.071 10.500 ( 0.192 0.925 0.404) 1.028 10.551 ( 2.634 -1.279 -0.139) 2.931 10.629 ( -1.360 0.400 -0.968) 1.717 ======================= Grid point 105 (43/115) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 7.405 -0.000 7.130) 10.280 0.493 ( 8.095 -0.000 6.737) 10.531 0.748 ( 1.678 -0.000 -4.832) 5.115 0.837 ( 12.849 -0.000 6.720) 14.500 0.988 ( 2.344 -0.000 -7.842) 8.185 1.234 ( 1.634 -0.000 -0.086) 1.637 1.381 ( -0.101 0.000 2.873) 2.874 1.516 ( -4.551 0.000 -4.414) 6.340 1.575 ( -1.169 0.000 -5.142) 5.273 1.596 ( -1.399 0.000 3.406) 3.682 1.712 ( -10.546 0.000 8.461) 13.520 1.788 ( 0.088 -0.000 -3.672) 3.673 1.973 ( 2.282 -0.000 -2.379) 3.296 2.122 ( -1.934 0.000 -0.711) 2.060 2.207 ( -0.270 0.000 -2.219) 2.235 2.298 ( -3.608 0.000 1.045) 3.756 2.612 ( -5.472 0.000 -3.961) 6.755 2.768 ( -0.652 0.000 4.866) 4.910 3.118 ( 0.862 -0.000 2.542) 2.684 3.175 ( 1.291 -0.000 -1.792) 2.209 4.248 ( 0.621 -0.000 1.334) 1.472 4.290 ( -0.054 0.000 0.535) 0.538 4.847 ( -0.992 0.000 -0.522) 1.122 4.849 ( -0.122 0.000 0.676) 0.687 4.904 ( -0.490 0.000 0.391) 0.627 4.951 ( 0.248 -0.000 -0.428) 0.495 5.033 ( 0.290 -0.000 -0.379) 0.478 5.068 ( 1.571 -0.000 0.099) 1.574 9.340 ( -0.253 0.000 -0.393) 0.468 9.352 ( -0.317 0.000 -0.083) 0.327 10.029 ( -0.923 0.000 -0.988) 1.352 10.097 ( 0.161 -0.000 -0.352) 0.387 10.426 ( -1.033 0.000 1.194) 1.579 10.469 ( -1.216 0.000 1.686) 2.079 10.590 ( 1.522 -0.000 -0.805) 1.722 10.803 ( 2.877 -0.000 -2.158) 3.597 ======================= Grid point 106 (44/115) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 9.617 -1.907 3.104) 10.284 0.636 ( 7.405 -3.456 3.374) 8.841 0.775 ( 2.636 -1.629 -2.237) 3.822 0.979 ( 3.527 1.275 -6.000) 7.075 1.007 ( 9.833 -4.313 5.005) 11.846 1.251 ( -2.006 -0.368 1.425) 2.488 1.371 ( -3.237 -0.732 1.683) 3.722 1.479 ( -2.384 0.162 -3.349) 4.114 1.523 ( -5.127 0.778 -1.302) 5.347 1.594 ( -3.390 -0.816 -0.113) 3.488 1.637 ( -3.387 1.669 -0.021) 3.776 1.762 ( 2.727 3.435 2.894) 5.254 1.943 ( 1.256 3.801 -0.814) 4.085 2.049 ( -3.184 5.045 -0.173) 5.968 2.163 ( -2.118 1.864 -1.465) 3.179 2.294 ( -3.123 -1.890 0.624) 3.703 2.529 ( -1.733 3.176 -3.253) 4.866 2.789 ( -3.691 -2.121 2.660) 5.020 3.141 ( 1.189 -1.416 1.379) 2.306 3.219 ( 1.340 -2.770 -0.952) 3.221 4.253 ( 0.761 0.167 0.702) 1.049 4.308 ( -0.027 -1.465 0.132) 1.471 4.838 ( -0.365 0.008 -0.326) 0.490 4.854 ( -0.308 -0.316 0.475) 0.649 4.896 ( -0.481 0.284 0.524) 0.765 4.944 ( -0.768 0.199 -0.616) 1.004 5.035 ( 1.036 0.425 -0.063) 1.121 5.087 ( 1.308 -0.426 -0.053) 1.376 9.333 ( -0.047 0.345 -0.324) 0.476 9.350 ( -0.562 -0.158 0.171) 0.608 10.020 ( -0.722 -0.107 -0.515) 0.893 10.096 ( 0.037 0.108 -0.528) 0.540 10.422 ( -0.694 -0.307 0.856) 1.144 10.466 ( -1.473 -0.544 0.921) 1.820 10.604 ( 1.714 0.161 0.061) 1.722 10.804 ( 2.654 1.839 -1.371) 3.507 ======================= Grid point 107 (45/115) ======================= q-point: ( 0.44 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 8.771 -2.054 0.610) 9.029 0.750 ( 5.511 -2.623 -1.021) 6.189 0.845 ( 3.982 -2.255 0.259) 4.584 0.962 ( 5.282 3.281 -6.665) 9.115 1.149 ( 0.392 -1.526 4.307) 4.587 1.208 ( -2.776 1.480 1.365) 3.429 1.365 ( -1.402 -0.605 0.758) 1.705 1.438 ( -3.403 0.250 -1.977) 3.944 1.472 ( -7.887 -1.271 4.300) 9.073 1.554 ( -0.057 1.007 -3.139) 3.297 1.628 ( 0.509 -0.798 -0.135) 0.956 1.713 ( 1.737 4.169 0.368) 4.531 1.876 ( 0.254 4.092 -0.901) 4.198 1.919 ( -2.435 4.340 6.048) 7.832 2.115 ( -1.290 0.751 -2.810) 3.182 2.298 ( -3.072 -1.231 0.152) 3.313 2.467 ( 2.199 2.859 -2.584) 4.437 2.776 ( -6.125 -1.049 0.919) 6.282 3.197 ( 1.846 -2.484 0.600) 3.153 3.278 ( 0.728 -2.421 -0.775) 2.644 4.264 ( 1.240 -0.290 0.181) 1.286 4.332 ( -0.445 -1.142 -0.319) 1.266 4.836 ( -0.544 -0.166 -0.289) 0.638 4.857 ( -0.136 -0.040 0.338) 0.366 4.891 ( -0.034 0.017 0.559) 0.561 4.933 ( -0.705 0.092 -0.619) 0.942 5.035 ( 1.310 0.605 0.096) 1.446 5.101 ( 0.442 -0.207 -0.123) 0.504 9.328 ( 0.105 0.159 0.122) 0.226 9.350 ( -0.297 -0.235 -0.029) 0.380 10.020 ( -0.404 -0.471 -0.008) 0.620 10.092 ( 0.091 0.245 -0.548) 0.608 10.429 ( -0.334 -0.832 0.551) 1.052 10.464 ( -1.239 -0.457 0.068) 1.322 10.610 ( 1.088 0.667 0.464) 1.358 10.783 ( 2.180 2.323 -0.864) 3.300 ======================= Grid point 108 (46/115) ======================= q-point: ( 0.56 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 6.391 2.461 0.763) 6.891 0.808 ( 2.111 1.400 -1.153) 2.783 0.914 ( 3.054 -1.122 -1.528) 3.594 0.940 ( 2.329 0.879 -3.526) 4.317 1.125 ( -0.540 1.826 1.384) 2.354 1.159 ( -2.323 0.687 1.016) 2.626 1.323 ( 0.329 4.064 2.444) 4.754 1.376 ( -5.900 0.855 -1.132) 6.069 1.508 ( -0.011 -2.422 0.850) 2.567 1.557 ( -0.229 -1.081 -2.436) 2.675 1.587 ( -1.253 5.015 -1.307) 5.332 1.713 ( -1.107 -5.943 1.525) 6.234 1.797 ( -0.673 3.098 1.414) 3.471 1.895 ( 0.504 -0.392 5.245) 5.284 2.107 ( 0.812 -0.148 -2.197) 2.347 2.285 ( -2.493 -0.243 -1.104) 2.738 2.454 ( 5.179 1.557 -1.587) 5.636 2.733 ( -7.269 -0.981 0.304) 7.341 3.257 ( 2.267 -1.508 0.328) 2.742 3.316 ( -0.360 -1.404 -0.334) 1.488 4.284 ( 1.761 -0.265 -0.134) 1.786 4.340 ( -1.080 -0.600 -0.497) 1.332 4.831 ( -0.699 0.007 -0.038) 0.700 4.853 ( -0.379 0.167 0.024) 0.415 4.901 ( 0.773 -0.561 0.411) 1.040 4.928 ( -0.222 -0.146 -0.416) 0.493 5.036 ( 1.412 0.631 0.121) 1.551 5.100 ( -0.654 0.272 -0.154) 0.725 9.329 ( 0.325 -0.043 0.113) 0.347 9.351 ( -0.141 -0.120 -0.223) 0.290 10.029 ( -0.148 -0.696 0.272) 0.762 10.087 ( 0.151 0.323 -0.456) 0.579 10.448 ( 0.027 -0.996 0.102) 1.002 10.463 ( -0.782 -0.506 -0.249) 0.964 10.599 ( 0.357 1.205 0.671) 1.424 10.752 ( 1.148 2.394 -0.778) 2.767 ======================= Grid point 109 (47/115) ======================= q-point: (-0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 2.218 5.081 2.700) 6.166 0.778 ( 1.891 3.014 0.097) 3.560 0.911 ( -1.506 1.790 -0.676) 2.435 0.938 ( 0.428 0.576 -2.239) 2.351 1.074 ( -0.758 2.326 2.095) 3.221 1.202 ( 4.353 -2.425 0.323) 4.993 1.245 ( -1.351 3.643 1.197) 4.065 1.317 ( -4.176 0.183 -2.025) 4.645 1.497 ( -1.495 1.641 -3.083) 3.799 1.527 ( 1.055 0.623 -2.189) 2.509 1.581 ( 1.568 -2.781 -1.630) 3.585 1.742 ( -3.440 0.623 -1.349) 3.747 1.863 ( 1.314 -6.076 5.707) 8.439 1.943 ( -0.061 -3.972 3.096) 5.036 2.088 ( 0.942 3.576 -0.466) 3.727 2.272 ( -1.197 -0.921 -2.325) 2.773 2.497 ( 6.528 -0.401 -0.032) 6.540 2.694 ( -6.694 -1.949 -0.358) 6.981 3.290 ( 2.623 0.510 0.312) 2.690 3.324 ( -1.794 -0.565 0.395) 1.922 4.300 ( 2.103 0.512 -0.439) 2.209 4.337 ( -1.725 -0.653 -0.483) 1.907 4.824 ( -0.435 0.084 0.174) 0.476 4.847 ( -0.351 0.060 -0.141) 0.383 4.922 ( 0.823 -0.788 0.190) 1.155 4.931 ( 0.098 -0.252 -0.160) 0.314 5.037 ( 1.242 0.600 0.144) 1.387 5.081 ( -1.285 0.633 -0.199) 1.446 9.334 ( 0.528 -0.043 -0.120) 0.543 9.351 ( -0.302 -0.135 -0.296) 0.443 10.043 ( 0.007 -0.692 0.292) 0.751 10.082 ( 0.046 0.213 -0.339) 0.403 10.455 ( 0.189 0.042 -0.196) 0.275 10.479 ( -0.228 -1.430 -0.341) 1.488 10.576 ( 0.142 1.571 0.946) 1.839 10.712 ( 0.003 2.201 -0.915) 2.384 ======================= Grid point 110 (48/115) ======================= q-point: (-0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 2.131 5.362 3.724) 6.867 0.714 ( 0.670 4.638 1.134) 4.821 0.833 ( -0.793 5.142 -2.337) 5.703 0.903 ( 0.249 2.785 -2.902) 4.030 1.059 ( -1.180 -1.547 4.462) 4.868 1.190 ( -1.793 1.110 -0.369) 2.141 1.253 ( 1.478 0.415 1.699) 2.290 1.326 ( -0.112 -3.940 -1.803) 4.335 1.480 ( -0.482 -1.533 -2.382) 2.873 1.535 ( 2.424 -0.096 -1.157) 2.688 1.672 ( 2.142 -4.298 -0.932) 4.892 1.718 ( -3.254 -2.486 -2.868) 4.999 1.936 ( -1.095 -0.750 1.753) 2.199 1.986 ( 0.800 4.315 0.507) 4.418 2.060 ( -0.890 -4.455 1.643) 4.831 2.290 ( 0.929 -1.345 -1.155) 2.001 2.552 ( -0.054 -1.184 1.925) 2.260 2.709 ( 0.273 -3.294 -1.352) 3.571 3.280 ( 0.775 2.319 0.826) 2.581 3.311 ( -0.992 0.472 0.091) 1.102 4.294 ( 0.853 1.374 -0.190) 1.628 4.341 ( -0.782 -1.092 -1.068) 1.715 4.823 ( 0.045 -0.077 0.320) 0.332 4.845 ( -0.148 -0.158 -0.176) 0.279 4.936 ( 0.194 -0.077 0.070) 0.220 4.941 ( -0.108 -0.606 -0.053) 0.618 5.033 ( 0.133 0.537 0.265) 0.614 5.060 ( -0.128 0.547 -0.324) 0.649 9.339 ( 0.342 -0.089 -0.107) 0.369 9.351 ( -0.396 -0.291 -0.288) 0.569 10.056 ( 0.166 -0.604 0.193) 0.656 10.077 ( -0.388 0.057 -0.307) 0.498 10.455 ( 0.303 0.261 0.228) 0.460 10.501 ( -0.177 -1.167 -0.905) 1.487 10.553 ( 1.200 1.437 1.412) 2.345 10.668 ( -0.825 1.730 -1.175) 2.248 ======================= Grid point 111 (49/115) ======================= q-point: (-0.11 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 1.712 7.179 2.777) 7.886 0.635 ( 2.512 6.718 0.928) 7.232 0.744 ( 2.455 1.487 -4.967) 5.736 0.846 ( 0.693 2.776 -4.495) 5.328 1.066 ( -0.514 4.981 6.212) 7.979 1.168 ( 0.200 -2.888 3.023) 4.186 1.296 ( 0.275 -2.934 3.500) 4.575 1.397 ( 0.054 -3.778 -0.292) 3.790 1.511 ( 0.664 -0.539 -1.136) 1.422 1.588 ( 0.599 -4.864 -2.587) 5.542 1.702 ( -2.413 0.356 -3.165) 3.996 1.794 ( 1.584 -3.804 1.938) 4.553 1.888 ( 0.268 0.106 0.520) 0.594 1.973 ( -2.146 -0.952 -3.789) 4.457 2.102 ( -3.477 -2.047 0.918) 4.138 2.327 ( 1.958 -0.833 -0.345) 2.156 2.566 ( -4.945 -3.069 2.383) 6.289 2.792 ( 4.568 -2.234 -0.673) 5.129 3.226 ( -1.110 3.179 0.989) 3.510 3.288 ( 0.554 1.841 -0.710) 2.050 4.272 ( -0.044 1.219 0.493) 1.315 4.352 ( -0.359 -0.628 -1.822) 1.961 4.829 ( 0.241 -0.288 0.359) 0.520 4.851 ( 0.360 -0.506 -0.166) 0.643 4.931 ( -1.008 0.500 0.004) 1.125 4.943 ( -0.507 -0.192 -0.000) 0.542 5.027 ( -0.103 -0.032 0.163) 0.195 5.056 ( 1.029 0.462 -0.290) 1.164 9.342 ( -0.472 -0.176 0.208) 0.545 9.353 ( -0.163 -0.236 -0.183) 0.341 10.067 ( -0.532 -0.017 -0.264) 0.595 10.072 ( -0.194 -0.414 0.080) 0.464 10.450 ( 0.019 0.472 0.611) 0.772 10.511 ( -0.282 -0.151 -0.936) 0.989 10.564 ( 3.698 -0.291 1.515) 4.007 10.629 ( -1.112 1.115 -1.496) 2.172 ======================= Grid point 115 (50/115) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 9.781 -0.000 4.148) 10.625 0.668 ( 8.272 -0.000 2.805) 8.734 0.783 ( 3.764 -0.000 1.042) 3.905 1.001 ( 2.985 -0.000 -2.417) 3.841 1.059 ( 7.744 -0.000 -1.184) 7.834 1.236 ( -2.987 0.000 1.067) 3.171 1.277 ( -8.872 0.000 -1.779) 9.049 1.444 ( -12.872 0.000 6.112) 14.250 1.513 ( 4.672 -0.000 0.417) 4.691 1.588 ( 3.732 -0.000 -7.323) 8.219 1.617 ( -3.536 0.000 -2.496) 4.328 1.832 ( 3.454 -0.000 2.610) 4.329 1.995 ( 0.939 -0.000 -1.215) 1.535 2.071 ( -2.993 0.000 -1.058) 3.175 2.150 ( -4.746 0.000 -1.603) 5.009 2.239 ( -3.375 0.000 2.075) 3.962 2.543 ( -0.483 0.000 -3.428) 3.462 2.742 ( -3.367 0.000 2.602) 4.256 3.138 ( 0.342 -0.000 2.519) 2.542 3.200 ( 1.762 -0.000 -0.894) 1.976 4.266 ( 0.829 -0.000 0.739) 1.110 4.291 ( 0.058 -0.000 0.336) 0.341 4.832 ( -0.490 0.000 -0.363) 0.610 4.854 ( 0.308 -0.000 0.503) 0.590 4.894 ( -0.707 0.000 0.637) 0.951 4.934 ( -1.337 0.000 -0.677) 1.499 5.051 ( 1.343 -0.000 0.053) 1.345 5.094 ( 1.197 -0.000 -0.159) 1.207 9.335 ( -0.001 0.000 -0.640) 0.640 9.342 ( -0.771 0.000 0.281) 0.821 10.012 ( -0.568 0.000 -0.358) 0.671 10.095 ( -0.056 0.000 -0.861) 0.862 10.415 ( -0.469 0.000 0.843) 0.965 10.449 ( -1.387 0.000 1.267) 1.878 10.624 ( 1.815 -0.000 1.008) 2.076 10.837 ( 1.747 -0.000 -1.704) 2.441 ======================= Grid point 116 (51/115) ======================= q-point: ( 0.44 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 8.938 -1.082 1.376) 9.108 0.758 ( 5.694 -1.646 -0.240) 5.932 0.861 ( 6.426 -1.762 3.618) 7.582 1.026 ( 3.623 -0.009 -4.698) 5.933 1.132 ( 0.543 -1.288 1.386) 1.968 1.203 ( -5.547 -4.002 -1.796) 7.072 1.213 ( -6.292 0.784 -1.381) 6.490 1.354 ( -10.070 -1.130 6.888) 12.253 1.523 ( 2.369 2.943 0.124) 3.780 1.563 ( -1.117 1.137 -3.653) 3.986 1.637 ( 4.676 -0.852 -4.291) 6.403 1.824 ( 1.413 4.102 1.348) 4.543 1.950 ( -0.244 3.782 -0.501) 3.823 1.998 ( -1.858 4.235 2.506) 5.260 2.100 ( -3.120 0.603 -2.250) 3.894 2.239 ( -3.040 -1.962 1.714) 4.004 2.527 ( 2.132 1.480 -2.372) 3.516 2.715 ( -4.748 -0.209 0.737) 4.810 3.164 ( 0.589 -1.980 1.737) 2.699 3.239 ( 1.171 -2.250 -0.607) 2.608 4.272 ( 1.026 -0.013 0.447) 1.119 4.305 ( -0.320 -1.074 0.127) 1.128 4.829 ( -0.272 -0.066 -0.233) 0.364 4.857 ( 0.090 0.004 0.188) 0.208 4.889 ( -0.406 -0.043 0.655) 0.771 4.923 ( -0.983 -0.099 -0.516) 1.114 5.058 ( 1.237 0.401 0.146) 1.308 5.103 ( 0.547 -0.032 -0.247) 0.601 9.331 ( -0.265 0.187 0.097) 0.338 9.341 ( -0.178 -0.373 -0.166) 0.445 10.010 ( -0.219 -0.242 0.064) 0.333 10.093 ( -0.006 0.001 -0.947) 0.947 10.417 ( -0.161 -0.337 0.729) 0.819 10.445 ( -1.128 -0.446 0.810) 1.459 10.636 ( 1.254 0.560 1.426) 1.979 10.834 ( 1.278 1.426 -1.568) 2.475 ======================= Grid point 117 (52/115) ======================= q-point: ( 0.56 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 3.754 -1.148 -0.262) 3.934 0.857 ( 6.914 -0.521 -0.059) 6.934 0.925 ( 2.841 0.315 0.523) 2.905 1.014 ( 1.894 3.328 -4.502) 5.910 1.125 ( -3.592 -1.599 -1.079) 4.077 1.133 ( -2.668 0.913 -1.623) 3.254 1.245 ( -7.578 -3.074 1.221) 8.269 1.383 ( -2.538 -5.335 2.641) 6.472 1.468 ( 0.871 1.843 1.306) 2.421 1.549 ( 2.006 0.657 0.041) 2.111 1.653 ( 1.115 2.609 2.639) 3.876 1.716 ( -1.172 5.373 -3.654) 6.602 1.869 ( -0.941 4.121 -0.181) 4.231 1.938 ( 1.382 2.735 7.037) 7.675 2.079 ( -0.307 -1.337 -4.877) 5.066 2.250 ( -2.127 -1.190 0.484) 2.485 2.526 ( 4.278 1.274 -0.951) 4.564 2.666 ( -5.498 0.285 -0.300) 5.514 3.222 ( 0.475 -3.032 0.833) 3.180 3.287 ( 0.573 -1.834 -0.851) 2.101 4.290 ( 1.225 -0.559 0.219) 1.364 4.318 ( -0.724 -0.751 -0.293) 1.084 4.827 ( -0.159 0.026 -0.026) 0.163 4.853 ( -0.404 0.198 -0.190) 0.489 4.895 ( 0.165 -0.541 0.497) 0.753 4.920 ( -0.221 -0.262 -0.248) 0.423 5.060 ( 1.038 0.515 0.198) 1.176 5.101 ( -0.310 0.365 -0.318) 0.575 9.328 ( -0.261 -0.130 0.331) 0.441 9.348 ( 0.192 -0.253 -0.260) 0.410 10.017 ( 0.066 -0.524 0.404) 0.665 10.091 ( 0.064 0.118 -0.849) 0.860 10.428 ( -0.050 -0.843 0.455) 0.960 10.447 ( -0.577 -0.516 0.174) 0.793 10.630 ( 0.693 1.158 1.535) 2.044 10.803 ( 0.542 2.278 -1.477) 2.769 ======================= Grid point 118 (53/115) ======================= q-point: (-0.33 -0.67 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -1.980 5.320 -0.138) 5.678 0.844 ( 1.733 1.149 0.409) 2.119 0.911 ( -1.476 0.924 -1.496) 2.296 1.000 ( 5.804 2.497 -2.551) 6.814 1.096 ( -1.958 -0.449 -0.957) 2.225 1.167 ( -1.425 -3.431 -0.780) 3.796 1.229 ( -3.199 -1.194 1.434) 3.703 1.363 ( 0.745 4.823 2.402) 5.439 1.509 ( -1.156 -1.345 -0.414) 1.821 1.553 ( 0.855 0.613 -0.644) 1.233 1.563 ( 0.297 3.574 -3.025) 4.692 1.706 ( -0.646 -1.943 1.148) 2.347 1.809 ( 1.083 -0.991 2.882) 3.235 1.922 ( -0.208 0.983 6.063) 6.145 2.116 ( 1.549 -1.301 -3.314) 3.883 2.244 ( -1.124 -0.250 -1.960) 2.273 2.544 ( 1.265 0.522 0.501) 1.457 2.625 ( -0.879 -0.491 -0.934) 1.374 3.275 ( -0.939 -2.267 0.347) 2.478 3.314 ( 0.842 -0.633 -0.405) 1.128 4.306 ( -0.970 -0.690 -0.169) 1.202 4.325 ( 1.217 -0.032 -0.381) 1.275 4.825 ( 0.087 0.128 0.145) 0.212 4.846 ( -0.283 0.133 -0.331) 0.455 4.910 ( -0.229 -0.822 0.246) 0.888 4.927 ( 0.452 -0.326 -0.055) 0.560 5.056 ( -0.060 0.572 0.268) 0.635 5.086 ( -0.013 0.685 -0.387) 0.787 9.331 ( -0.231 -0.333 0.125) 0.424 9.351 ( 0.212 0.084 -0.283) 0.364 10.031 ( 0.167 -0.651 0.517) 0.848 10.086 ( -0.003 0.284 -0.669) 0.727 10.448 ( -0.415 -1.289 -0.048) 1.355 10.454 ( 0.400 -0.389 -0.106) 0.568 10.613 ( 0.625 1.521 1.615) 2.305 10.754 ( -0.448 2.597 -1.518) 3.041 ======================= Grid point 119 (54/115) ======================= q-point: (-0.22 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -3.419 2.104 2.592) 4.779 0.801 ( -0.558 3.258 0.741) 3.388 0.875 ( -0.961 2.049 -1.398) 2.660 0.981 ( 4.598 3.770 -1.444) 6.119 1.082 ( 0.484 1.513 2.464) 2.931 1.179 ( -5.589 -1.432 0.889) 5.838 1.253 ( -0.865 1.466 -2.789) 3.267 1.297 ( 4.777 -0.570 0.517) 4.839 1.453 ( -1.187 1.512 -3.368) 3.878 1.551 ( 0.628 -1.034 -0.958) 1.543 1.624 ( 2.664 -1.950 -1.568) 3.655 1.670 ( -1.533 -0.350 -2.280) 2.769 1.906 ( -0.575 -0.787 5.365) 5.453 1.959 ( 1.236 -6.064 3.850) 7.289 2.089 ( -0.399 4.196 -0.617) 4.260 2.261 ( 0.982 -1.985 -2.683) 3.479 2.507 ( -6.211 0.003 0.080) 6.211 2.689 ( 6.870 -2.259 -0.472) 7.247 3.282 ( -2.889 -0.376 0.173) 2.919 3.330 ( 1.581 0.265 0.494) 1.677 4.299 ( -1.994 -0.233 -0.466) 2.061 4.338 ( 2.029 0.242 -0.451) 2.093 4.826 ( 0.543 0.086 0.267) 0.611 4.843 ( -0.020 -0.018 -0.285) 0.286 4.921 ( -0.829 -0.799 0.119) 1.157 4.936 ( 0.171 -0.171 -0.035) 0.244 5.037 ( -1.329 0.549 0.161) 1.447 5.079 ( 1.299 0.644 -0.233) 1.469 9.334 ( -0.535 -0.242 -0.131) 0.602 9.350 ( 0.367 0.101 -0.308) 0.490 10.046 ( 0.210 -0.660 0.433) 0.817 10.077 ( -0.296 0.356 -0.491) 0.674 10.460 ( 0.199 -0.236 -0.036) 0.311 10.473 ( 0.002 -1.207 -0.516) 1.313 10.596 ( 1.418 1.373 1.735) 2.627 10.696 ( -1.223 2.329 -1.626) 3.092 ======================= Grid point 120 (55/115) ======================= q-point: (-0.11 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -2.448 2.875 3.049) 4.854 0.744 ( 2.651 3.335 1.277) 4.448 0.806 ( -0.880 3.338 -2.270) 4.131 0.932 ( 3.247 4.748 -2.778) 6.388 1.071 ( 0.376 -0.371 4.629) 4.659 1.166 ( -0.632 -0.491 -0.048) 0.802 1.242 ( -2.290 -2.821 -0.038) 3.634 1.364 ( 4.248 -0.765 -0.643) 4.364 1.462 ( -0.054 -3.149 -3.271) 4.541 1.574 ( 1.603 1.188 -1.131) 2.294 1.613 ( -3.484 -3.847 -3.106) 6.048 1.748 ( 2.072 -2.520 3.393) 4.707 1.923 ( 0.342 -1.433 -1.529) 2.124 1.979 ( -1.800 4.887 0.645) 5.248 2.046 ( -1.343 -1.125 1.694) 2.437 2.313 ( 1.370 -2.401 -0.467) 2.804 2.461 ( -6.541 -1.725 -0.188) 6.767 2.797 ( 6.137 -2.370 0.158) 6.580 3.247 ( -2.919 1.118 0.388) 3.150 3.328 ( 1.250 1.337 0.422) 1.878 4.281 ( -1.444 0.339 -0.259) 1.506 4.349 ( 1.391 0.152 -0.960) 1.697 4.832 ( 0.726 0.055 0.301) 0.787 4.847 ( 0.503 -0.352 -0.114) 0.625 4.920 ( -1.888 -0.152 -0.016) 1.894 4.936 ( -0.266 -0.126 0.022) 0.295 5.022 ( -0.727 0.028 0.007) 0.727 5.081 ( 1.551 0.609 -0.092) 1.669 9.331 ( -0.749 -0.197 -0.139) 0.787 9.353 ( 0.354 -0.016 -0.224) 0.419 10.061 ( 0.235 -0.668 0.275) 0.759 10.065 ( -0.632 0.420 -0.320) 0.824 10.461 ( 0.227 0.372 0.309) 0.534 10.492 ( -0.418 -0.985 -0.927) 1.416 10.601 ( 3.012 0.362 1.717) 3.486 10.643 ( -1.314 1.626 -1.687) 2.686 ======================= Grid point 125 (56/115) ======================= q-point: ( 0.44 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 3.595 -0.000 0.232) 3.603 0.823 ( 8.214 -0.000 1.615) 8.371 0.898 ( 3.322 -0.000 4.294) 5.429 1.037 ( 1.740 -0.000 -2.721) 3.230 1.090 ( -5.290 0.000 -0.362) 5.302 1.100 ( -2.550 0.000 -1.887) 3.172 1.206 ( -2.630 0.000 0.456) 2.670 1.281 ( -6.401 0.000 6.597) 9.192 1.551 ( -1.853 0.000 -4.867) 5.208 1.554 ( 0.027 -0.000 -3.075) 3.075 1.688 ( 8.921 -0.000 -3.662) 9.643 1.858 ( -2.348 0.000 -2.714) 3.588 2.007 ( 1.202 -0.000 0.286) 1.236 2.017 ( -2.452 0.000 -0.738) 2.560 2.085 ( -0.740 0.000 2.354) 2.468 2.194 ( -2.562 0.000 2.961) 3.916 2.554 ( 2.267 -0.000 -1.773) 2.878 2.678 ( -3.794 0.000 -0.554) 3.834 3.149 ( -0.144 0.000 2.517) 2.521 3.226 ( 1.174 -0.000 -0.097) 1.178 4.279 ( 0.282 -0.000 0.549) 0.617 4.293 ( 0.049 -0.000 0.280) 0.284 4.827 ( 0.075 -0.000 -0.119) 0.141 4.857 ( -0.256 0.000 -0.173) 0.309 4.885 ( -0.443 0.000 0.696) 0.825 4.914 ( -0.278 0.000 -0.228) 0.360 5.071 ( 0.633 -0.000 0.217) 0.669 5.107 ( 0.377 -0.000 -0.353) 0.516 9.329 ( -0.774 0.000 0.303) 0.831 9.337 ( 0.443 -0.000 -0.393) 0.592 10.008 ( 0.104 -0.000 0.291) 0.309 10.091 ( 0.001 -0.000 -1.179) 1.179 10.416 ( 0.125 -0.000 0.910) 0.919 10.433 ( -0.838 0.000 1.037) 1.333 10.654 ( 0.787 -0.000 1.957) 2.110 10.853 ( 0.645 -0.000 -1.846) 1.955 ======================= Grid point 126 (57/115) ======================= q-point: (-0.44 -0.56 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 2.290 -1.203 1.189) 2.847 0.880 ( -0.440 -0.967 -0.434) 1.147 0.920 ( -3.454 -3.085 1.116) 4.764 1.040 ( -0.648 1.968 -1.871) 2.792 1.054 ( 0.184 -1.234 -1.411) 1.883 1.125 ( -0.764 0.249 -1.784) 1.957 1.197 ( 2.687 -1.147 2.846) 4.078 1.267 ( -3.266 -3.193 3.974) 6.054 1.496 ( -2.487 2.054 -4.458) 5.503 1.569 ( 1.546 -1.336 0.050) 2.044 1.737 ( 5.977 2.448 -3.529) 7.360 1.787 ( -3.648 3.983 -1.266) 5.547 1.938 ( -0.494 4.018 -0.424) 4.071 2.013 ( 0.782 1.840 1.697) 2.623 2.073 ( 1.381 1.535 0.554) 2.138 2.205 ( -1.479 -1.938 2.331) 3.373 2.570 ( 2.532 0.559 -0.398) 2.623 2.639 ( -2.701 0.426 -1.790) 3.269 3.173 ( -0.330 -2.140 1.786) 2.807 3.254 ( 0.605 -1.797 -0.277) 1.917 4.285 ( -0.200 -0.381 0.448) 0.621 4.301 ( 0.195 -0.709 0.094) 0.741 4.829 ( 0.290 0.042 0.059) 0.299 4.851 ( -0.640 0.086 -0.470) 0.798 4.887 ( -0.196 -0.312 0.580) 0.687 4.917 ( 0.597 -0.141 -0.021) 0.614 5.072 ( 0.062 0.234 0.279) 0.369 5.105 ( -0.091 0.273 -0.432) 0.519 9.323 ( -0.523 -0.037 0.196) 0.560 9.344 ( 0.450 -0.315 -0.163) 0.573 10.013 ( 0.400 -0.240 0.529) 0.705 10.089 ( 0.034 -0.072 -1.194) 1.197 10.420 ( 0.063 -0.158 0.870) 0.887 10.434 ( -0.188 -0.508 0.690) 0.877 10.656 ( 0.308 0.644 2.126) 2.243 10.839 ( -0.012 1.422 -1.924) 2.393 ======================= Grid point 127 (58/115) ======================= q-point: (-0.33 -0.56 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -6.874 0.469 -0.168) 6.892 0.874 ( 0.313 -0.775 0.597) 1.027 0.949 ( -3.561 0.096 0.704) 3.632 0.961 ( -5.054 -0.113 -4.874) 7.022 1.088 ( 4.527 0.593 -2.469) 5.191 1.126 ( 2.334 -0.453 -1.877) 3.029 1.214 ( -0.835 -0.812 2.779) 3.014 1.366 ( 0.771 -4.973 2.113) 5.458 1.463 ( 0.250 -0.883 -2.522) 2.683 1.623 ( 3.806 1.122 2.290) 4.581 1.646 ( -3.126 6.403 0.504) 7.143 1.707 ( 2.510 1.189 0.624) 2.846 1.842 ( -1.470 5.080 1.237) 5.431 1.978 ( 0.528 2.779 3.577) 4.560 2.092 ( 3.127 -1.577 -3.666) 5.070 2.227 ( -0.504 -0.837 0.040) 0.978 2.545 ( -3.046 1.742 -0.528) 3.548 2.646 ( 4.712 -0.608 -0.710) 4.804 3.218 ( -1.212 -2.625 0.633) 2.960 3.294 ( 0.426 -1.887 -0.599) 2.025 4.284 ( -1.432 -0.322 0.059) 1.469 4.326 ( 1.305 -1.012 -0.068) 1.653 4.831 ( 0.492 0.117 0.171) 0.534 4.844 ( -0.354 0.024 -0.482) 0.599 4.894 ( -0.311 -0.512 0.418) 0.731 4.928 ( 0.851 -0.178 -0.062) 0.871 5.061 ( -1.080 0.584 0.238) 1.250 5.099 ( 0.273 0.318 -0.384) 0.568 9.322 ( -0.367 -0.275 0.121) 0.474 9.352 ( 0.264 -0.125 -0.074) 0.301 10.024 ( 0.451 -0.406 0.642) 0.884 10.088 ( 0.013 0.069 -1.010) 1.012 10.427 ( -0.202 -0.594 0.464) 0.781 10.449 ( 0.650 -0.637 0.189) 0.929 10.645 ( 0.242 1.066 2.121) 2.386 10.793 ( -1.014 2.457 -1.977) 3.313 ======================= Grid point 128 (59/115) ======================= q-point: (-0.22 -0.56 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -7.012 2.900 -0.124) 7.589 0.834 ( -1.811 2.723 -1.178) 3.476 0.903 ( -0.305 1.358 -0.447) 1.462 0.986 ( -7.752 -6.377 -4.196) 10.879 1.084 ( 1.919 1.097 1.599) 2.728 1.147 ( 3.114 1.567 0.883) 3.596 1.271 ( 3.557 -2.788 -2.057) 4.966 1.379 ( -0.846 5.843 4.309) 7.309 1.484 ( -1.165 -1.152 -0.616) 1.750 1.542 ( 0.629 3.968 -3.723) 5.477 1.611 ( 3.665 -2.310 -0.229) 4.338 1.679 ( -1.989 3.892 -0.153) 4.373 1.871 ( 4.076 -5.651 4.242) 8.157 1.933 ( -0.609 2.724 5.952) 6.574 2.129 ( 0.522 0.273 -2.111) 2.192 2.239 ( 1.541 -0.877 -2.768) 3.287 2.470 ( -4.785 1.941 -1.204) 5.302 2.722 ( 6.967 -1.445 0.141) 7.117 3.239 ( -2.636 -1.363 -0.094) 2.969 3.330 ( 0.644 -1.367 0.021) 1.511 4.275 ( -1.698 -0.294 -0.321) 1.753 4.354 ( 1.584 -0.406 -0.199) 1.647 4.835 ( 0.948 0.063 0.180) 0.967 4.842 ( -0.059 -0.011 -0.321) 0.327 4.900 ( -0.662 -0.543 0.332) 0.918 4.935 ( 0.221 -0.018 -0.214) 0.308 5.036 ( -1.388 0.652 0.134) 1.540 5.097 ( 0.667 0.233 -0.205) 0.736 9.324 ( -0.387 -0.237 -0.023) 0.455 9.354 ( 0.180 0.045 -0.118) 0.220 10.038 ( 0.376 -0.510 0.581) 0.860 10.082 ( -0.137 0.366 -0.678) 0.782 10.441 ( -0.238 -0.991 -0.053) 1.021 10.467 ( 0.972 -0.448 -0.133) 1.078 10.632 ( 0.765 1.035 1.994) 2.373 10.725 ( -2.030 2.639 -1.980) 3.874 ======================= Grid point 129 (60/115) ======================= q-point: (-0.11 -0.56 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -4.877 -0.162 1.256) 5.039 0.792 ( -0.925 0.378 -0.449) 1.096 0.853 ( -0.933 2.601 0.437) 2.797 1.019 ( -2.081 -0.906 -2.442) 3.334 1.099 ( 0.825 -0.887 2.872) 3.117 1.130 ( 1.077 2.481 0.988) 2.879 1.230 ( -0.600 3.835 -0.768) 3.957 1.390 ( 5.183 -2.321 -1.666) 5.918 1.433 ( 0.160 1.858 -3.586) 4.042 1.523 ( -2.802 -1.429 -1.525) 3.495 1.600 ( -1.002 1.063 -0.925) 1.729 1.748 ( 6.239 -3.166 0.633) 7.025 1.892 ( -2.312 0.129 5.219) 5.710 1.990 ( 0.356 -1.811 0.559) 1.929 2.084 ( -0.065 3.430 1.323) 3.677 2.275 ( 1.097 -1.716 -1.455) 2.503 2.399 ( -3.987 0.377 -2.414) 4.677 2.813 ( 5.614 -1.685 0.470) 5.880 3.227 ( -2.833 -0.289 -0.049) 2.848 3.351 ( 0.520 -0.106 0.651) 0.840 4.266 ( -1.234 -0.299 -0.496) 1.363 4.367 ( 1.238 0.333 -0.398) 1.343 4.841 ( 0.266 0.077 0.006) 0.277 4.848 ( 1.327 -0.203 0.090) 1.345 4.900 ( -1.521 -0.220 0.269) 1.560 4.932 ( -0.433 0.066 -0.319) 0.542 5.018 ( -0.575 0.247 0.059) 0.628 5.099 ( 0.711 0.212 -0.076) 0.746 9.323 ( -0.420 -0.063 -0.169) 0.457 9.356 ( 0.280 0.014 -0.187) 0.337 10.052 ( 0.300 -0.553 0.332) 0.712 10.070 ( -0.284 0.543 -0.263) 0.666 10.457 ( -0.296 -0.871 -0.447) 1.023 10.480 ( 0.728 -0.086 -0.129) 0.744 10.633 ( 1.698 0.384 1.628) 2.384 10.657 ( -2.209 1.884 -1.764) 3.398 ======================= Grid point 135 (61/115) ======================= q-point: (-0.44 -0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -8.285 0.000 1.168) 8.367 0.819 ( -8.968 0.000 -0.143) 8.970 0.865 ( 1.366 -0.000 2.357) 2.724 1.034 ( -0.312 0.000 1.021) 1.068 1.108 ( 0.410 -0.000 -1.847) 1.892 1.138 ( 4.859 -0.000 -1.390) 5.054 1.210 ( 3.808 -0.000 1.898) 4.254 1.216 ( -1.086 0.000 3.266) 3.442 1.496 ( -3.094 0.000 -6.535) 7.230 1.541 ( 0.743 -0.000 0.155) 0.759 1.777 ( -2.456 0.000 -5.497) 6.020 1.834 ( 7.185 -0.000 -1.130) 7.273 1.982 ( -0.378 0.000 -2.220) 2.252 2.028 ( 0.625 -0.000 0.776) 0.996 2.134 ( 3.680 -0.000 3.226) 4.894 2.169 ( -1.492 0.000 3.106) 3.446 2.605 ( 3.597 -0.000 0.726) 3.670 2.609 ( -2.833 0.000 -3.493) 4.498 3.150 ( -0.770 0.000 2.371) 2.493 3.240 ( 0.322 -0.000 0.307) 0.445 4.280 ( -0.413 0.000 0.596) 0.725 4.294 ( -0.152 0.000 0.259) 0.300 4.833 ( 0.559 -0.000 0.217) 0.600 4.843 ( -0.835 0.000 -0.598) 1.027 4.885 ( 0.145 -0.000 0.581) 0.599 4.924 ( 1.129 -0.000 0.006) 1.129 5.074 ( -0.387 0.000 0.366) 0.532 5.104 ( -0.617 0.000 -0.510) 0.801 9.319 ( -0.332 0.000 -0.121) 0.354 9.345 ( 0.486 -0.000 -0.009) 0.486 10.017 ( 0.733 -0.000 0.605) 0.950 10.086 ( 0.004 -0.000 -1.405) 1.405 10.425 ( 0.476 -0.000 1.302) 1.387 10.427 ( -0.121 0.000 0.752) 0.761 10.667 ( -0.168 0.000 2.433) 2.438 10.847 ( -0.455 0.000 -2.184) 2.231 ======================= Grid point 136 (62/115) ======================= q-point: (-0.33 -0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -10.589 -2.413 0.559) 10.875 0.758 ( -10.010 -3.000 -0.209) 10.452 0.893 ( 1.112 -0.394 2.047) 2.363 1.027 ( -4.277 0.881 0.609) 4.409 1.078 ( -0.131 -0.637 -1.323) 1.474 1.147 ( 1.288 0.671 -1.907) 2.397 1.229 ( 5.187 1.500 1.602) 5.633 1.303 ( 2.411 -3.444 0.152) 4.207 1.438 ( -1.859 -0.412 -5.736) 6.044 1.617 ( 3.974 -4.178 4.178) 7.121 1.714 ( -0.657 4.169 -4.705) 6.320 1.825 ( 1.497 5.428 3.456) 6.606 1.953 ( 2.753 4.465 -1.239) 5.390 2.021 ( 1.217 0.893 -1.637) 2.227 2.120 ( 1.465 1.970 1.871) 3.087 2.207 ( 1.233 -1.503 1.158) 2.263 2.559 ( -1.769 1.875 -2.858) 3.849 2.663 ( 4.342 -1.643 0.656) 4.689 3.164 ( -1.274 -1.806 1.554) 2.702 3.258 ( -0.055 -1.631 -0.043) 1.633 4.271 ( -1.182 0.192 0.433) 1.273 4.311 ( 0.487 -1.453 0.238) 1.551 4.836 ( -0.275 -0.030 -0.405) 0.490 4.840 ( 0.454 -0.053 0.200) 0.499 4.889 ( 0.312 -0.073 0.499) 0.593 4.935 ( 1.108 0.010 -0.158) 1.119 5.063 ( -1.061 0.595 0.322) 1.258 5.098 ( -0.637 -0.180 -0.439) 0.794 9.316 ( -0.113 -0.051 -0.256) 0.284 9.351 ( 0.236 -0.182 0.097) 0.313 10.027 ( 0.790 -0.091 0.613) 1.004 10.085 ( -0.008 -0.135 -1.362) 1.369 10.424 ( 0.084 0.128 0.917) 0.930 10.444 ( 0.753 -0.712 0.770) 1.291 10.664 ( -0.319 0.486 2.489) 2.556 10.819 ( -1.304 1.738 -2.378) 3.221 ======================= Grid point 137 (63/115) ======================= q-point: (-0.22 -0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -9.126 -0.865 -0.168) 9.168 0.759 ( -9.736 -6.624 -2.127) 11.967 0.879 ( -2.656 1.700 -1.165) 3.362 0.940 ( -0.587 4.392 -2.420) 5.049 1.097 ( -0.077 0.002 1.401) 1.403 1.159 ( -5.233 -4.931 3.196) 7.868 1.257 ( 9.125 1.212 -3.311) 9.782 1.400 ( 0.583 -3.772 2.247) 4.429 1.460 ( -0.019 -2.191 -3.734) 4.330 1.599 ( -0.245 5.268 -2.662) 5.907 1.675 ( 0.086 4.103 4.226) 5.890 1.781 ( 3.031 3.949 1.690) 5.258 1.865 ( 4.854 1.683 3.438) 6.181 2.003 ( 1.246 3.048 2.715) 4.268 2.121 ( 0.684 -0.640 -2.128) 2.325 2.239 ( 2.159 -0.559 -1.438) 2.654 2.490 ( -1.882 3.271 -2.613) 4.590 2.746 ( 5.512 -2.067 0.698) 5.928 3.187 ( -2.199 -1.753 0.300) 2.829 3.295 ( -0.098 -2.264 -0.320) 2.289 4.257 ( -1.404 -0.027 0.038) 1.405 4.349 ( 1.102 -1.461 0.053) 1.831 4.835 ( -0.191 -0.236 -0.445) 0.539 4.848 ( 1.033 0.018 0.358) 1.094 4.893 ( 0.084 -0.016 0.472) 0.480 4.939 ( 0.311 0.258 -0.394) 0.565 5.039 ( -1.084 0.751 0.177) 1.330 5.098 ( -0.404 -0.316 -0.219) 0.558 9.318 ( 0.006 -0.197 -0.093) 0.217 9.354 ( -0.046 -0.054 0.096) 0.119 10.037 ( 0.614 -0.210 0.577) 0.869 10.084 ( -0.047 0.062 -0.981) 0.984 10.428 ( 0.110 -0.350 0.579) 0.686 10.467 ( 1.166 -0.655 0.087) 1.340 10.655 ( -0.047 0.619 2.260) 2.344 10.751 ( -2.797 2.805 -2.425) 4.645 ======================= Grid point 138 (64/115) ======================= q-point: (-0.11 -0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -5.630 0.464 -0.053) 5.649 0.774 ( -5.270 -0.182 -1.354) 5.444 0.824 ( -4.589 -3.700 -4.413) 7.364 0.903 ( -1.318 -1.800 -1.007) 2.448 1.113 ( 0.866 -0.527 3.312) 3.463 1.195 ( -0.339 -0.213 3.038) 3.064 1.332 ( 3.334 2.049 -1.676) 4.257 1.360 ( -0.598 1.326 0.250) 1.476 1.451 ( -2.116 0.643 -1.480) 2.661 1.554 ( 1.292 4.016 -1.851) 4.607 1.641 ( 0.282 5.125 0.644) 5.173 1.701 ( 4.074 -5.237 -0.471) 6.652 1.935 ( -0.080 3.743 6.089) 7.148 1.978 ( 3.727 -1.244 2.119) 4.464 2.125 ( 0.132 0.554 -0.346) 0.666 2.269 ( 2.466 -0.657 -2.253) 3.404 2.401 ( -1.525 3.198 -3.000) 4.643 2.830 ( 4.177 -1.528 0.648) 4.495 3.191 ( -2.164 -1.025 -0.274) 2.410 3.334 ( -0.196 -1.786 0.189) 1.806 4.250 ( -0.832 -0.335 -0.370) 0.970 4.376 ( 0.881 -0.375 -0.198) 0.978 4.838 ( -0.260 -0.244 -0.200) 0.409 4.861 ( 1.736 -0.096 0.258) 1.758 4.890 ( -0.760 0.242 0.444) 0.913 4.931 ( -0.330 0.328 -0.518) 0.696 5.021 ( -0.244 0.432 0.082) 0.503 5.100 ( -0.399 -0.307 -0.081) 0.510 9.321 ( 0.050 0.018 -0.051) 0.073 9.356 ( 0.086 -0.134 0.036) 0.163 10.048 ( 0.545 -0.345 0.409) 0.764 10.077 ( -0.154 0.415 -0.405) 0.600 10.439 ( 0.045 -0.642 0.060) 0.646 10.487 ( 1.179 -0.256 -0.293) 1.242 10.651 ( 0.383 0.324 1.593) 1.670 10.666 ( -3.516 2.173 -1.952) 4.571 ======================= Grid point 145 (65/115) ======================= q-point: (-0.33 -0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -10.645 0.000 2.533) 10.942 0.633 ( -10.722 0.000 1.884) 10.887 0.903 ( 0.003 -0.000 1.317) 1.317 0.922 ( -11.945 0.000 1.931) 12.100 1.108 ( 2.170 -0.000 -2.062) 2.993 1.169 ( 2.472 -0.000 0.138) 2.476 1.255 ( 0.529 -0.000 -0.496) 0.725 1.349 ( 8.647 -0.000 1.081) 8.714 1.382 ( -5.036 0.000 -8.604) 9.970 1.622 ( 6.065 -0.000 5.551) 8.222 1.758 ( 2.054 -0.000 -5.265) 5.651 1.884 ( -2.240 0.000 4.780) 5.279 2.031 ( 7.458 -0.000 -7.580) 10.634 2.041 ( 0.631 -0.000 1.059) 1.233 2.160 ( -0.682 0.000 2.399) 2.494 2.209 ( 3.302 -0.000 1.295) 3.547 2.556 ( -1.131 0.000 -5.274) 5.394 2.689 ( 4.820 -0.000 3.223) 5.798 3.137 ( -1.626 0.000 1.930) 2.524 3.240 ( -0.430 0.000 0.424) 0.604 4.271 ( -0.768 0.000 1.017) 1.274 4.290 ( -0.332 0.000 0.190) 0.383 4.830 ( -0.359 0.000 -0.448) 0.574 4.847 ( 0.800 -0.000 0.468) 0.927 4.895 ( 0.758 -0.000 0.469) 0.891 4.945 ( 0.997 -0.000 -0.314) 1.045 5.063 ( -0.849 0.000 0.553) 1.013 5.083 ( -1.433 0.000 -0.644) 1.571 9.316 ( 0.284 -0.000 -0.704) 0.759 9.351 ( 0.051 -0.000 0.135) 0.144 10.036 ( 1.023 -0.000 0.458) 1.121 10.080 ( -0.083 0.000 -1.561) 1.563 10.433 ( 0.412 -0.000 0.466) 0.622 10.441 ( 0.582 -0.000 1.876) 1.965 10.668 ( -0.627 0.000 2.645) 2.718 10.820 ( -1.487 0.000 -2.876) 3.238 ======================= Grid point 146 (66/115) ======================= q-point: (-0.22 -0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -10.731 -2.619 1.451) 11.141 0.580 ( -9.781 -2.995 0.557) 10.244 0.839 ( -8.868 -1.947 1.849) 9.266 0.927 ( -5.147 -3.823 1.378) 6.557 1.080 ( 1.555 4.058 -4.549) 6.292 1.153 ( 0.316 3.457 2.192) 4.106 1.312 ( 1.431 -5.301 1.640) 5.730 1.344 ( 0.618 -1.394 -6.270) 6.453 1.417 ( 5.285 0.322 -1.045) 5.397 1.691 ( 0.840 2.270 -1.020) 2.626 1.733 ( 1.810 2.460 2.925) 4.229 1.857 ( 2.569 0.657 3.557) 4.437 1.995 ( 2.129 5.181 1.480) 5.794 2.080 ( 6.147 1.481 -4.231) 7.608 2.125 ( -1.023 1.962 1.532) 2.691 2.248 ( 2.503 -0.661 -0.484) 2.633 2.527 ( -0.097 1.744 -4.623) 4.942 2.757 ( 5.000 -1.602 2.800) 5.950 3.138 ( -2.225 -1.376 1.016) 2.806 3.252 ( -0.633 -1.660 0.017) 1.777 4.251 ( -1.119 0.643 0.708) 1.472 4.321 ( 0.626 -2.277 0.436) 2.401 4.829 ( -0.060 -0.164 -0.325) 0.369 4.857 ( 0.987 -0.099 0.419) 1.077 4.901 ( 0.654 0.267 0.487) 0.858 4.947 ( 0.187 0.350 -0.482) 0.624 5.045 ( -0.763 0.771 0.171) 1.098 5.079 ( -1.190 -0.746 -0.241) 1.425 9.318 ( 0.501 0.014 -0.538) 0.736 9.352 ( -0.201 -0.105 0.152) 0.273 10.043 ( 0.832 0.134 0.349) 0.912 10.080 ( 0.012 -0.246 -1.299) 1.322 10.431 ( 0.310 0.284 0.963) 1.051 10.463 ( 0.990 -0.892 0.966) 1.646 10.664 ( -0.613 0.259 2.428) 2.518 10.772 ( -2.941 2.544 -3.290) 5.094 ======================= Grid point 147 (67/115) ======================= q-point: (-0.11 -0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -7.386 -3.486 0.323) 8.174 0.580 ( -8.780 -7.143 -2.780) 11.655 0.813 ( -3.910 0.303 -0.253) 3.930 0.896 ( -2.480 3.105 -3.459) 5.269 1.055 ( -5.214 -6.678 0.742) 8.505 1.137 ( 1.344 0.619 5.093) 5.303 1.369 ( 0.031 -1.139 -0.618) 1.297 1.401 ( 3.116 1.076 -1.653) 3.688 1.471 ( 3.043 -1.274 -0.947) 3.432 1.606 ( 1.304 3.275 -2.326) 4.223 1.673 ( -1.538 1.841 4.056) 4.712 1.803 ( 0.358 8.251 -0.397) 8.269 2.017 ( 6.185 0.037 2.518) 6.678 2.032 ( 1.619 4.532 4.396) 6.518 2.124 ( 1.472 -0.499 -1.901) 2.455 2.277 ( 2.149 -0.427 -1.869) 2.880 2.465 ( 0.800 3.827 -3.664) 5.358 2.834 ( 3.284 -1.526 1.556) 3.941 3.148 ( -1.890 -1.670 -0.078) 2.523 3.287 ( -0.686 -2.507 -0.255) 2.612 4.238 ( -0.687 -0.108 0.160) 0.714 4.368 ( 1.085 -1.376 0.031) 1.752 4.831 ( -0.133 -0.129 -0.154) 0.241 4.873 ( 1.497 -0.331 0.244) 1.552 4.895 ( -0.261 0.653 0.444) 0.831 4.936 ( -0.180 0.494 -0.466) 0.702 5.030 ( -0.050 0.501 -0.038) 0.505 5.082 ( -1.117 -0.682 -0.048) 1.310 9.324 ( 0.700 -0.005 -0.037) 0.701 9.353 ( -0.119 -0.203 0.255) 0.347 10.051 ( 0.784 -0.106 0.349) 0.865 10.080 ( -0.020 0.088 -0.617) 0.623 10.434 ( 0.272 -0.155 0.749) 0.812 10.489 ( 1.269 -0.618 -0.034) 1.412 10.659 ( -0.564 0.245 1.629) 1.741 10.672 ( -4.800 2.887 -2.717) 6.225 ======================= Grid point 155 (68/115) ======================= q-point: (-0.22 -0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( -9.981 0.000 5.001) 11.164 0.455 ( -10.264 0.000 2.692) 10.611 0.675 ( -15.585 0.000 5.059) 16.385 0.869 ( -2.572 0.000 -2.418) 3.530 1.172 ( 4.710 -0.000 -2.151) 5.178 1.229 ( 2.031 -0.000 3.819) 4.326 1.239 ( -4.110 0.000 -11.252) 11.979 1.260 ( 0.001 -0.000 2.338) 2.338 1.495 ( 5.007 -0.000 -0.118) 5.009 1.730 ( 1.826 -0.000 4.892) 5.222 1.800 ( 4.680 -0.000 -5.498) 7.221 1.850 ( -1.862 0.000 4.647) 5.006 2.066 ( 1.845 -0.000 1.285) 2.248 2.117 ( 2.251 -0.000 -3.241) 3.946 2.187 ( 5.069 -0.000 -1.863) 5.401 2.257 ( 1.540 -0.000 0.535) 1.631 2.537 ( 1.209 -0.000 -4.653) 4.808 2.796 ( 5.162 -0.000 4.102) 6.593 3.103 ( -2.768 0.000 1.041) 2.958 3.228 ( -0.990 0.000 0.287) 1.031 4.268 ( 0.077 -0.000 2.264) 2.266 4.285 ( -0.292 0.000 0.151) 0.329 4.828 ( 0.363 -0.000 -0.200) 0.415 4.865 ( 0.900 -0.000 0.397) 0.984 4.912 ( 0.700 -0.000 0.435) 0.824 4.950 ( -0.488 0.000 -0.461) 0.671 5.052 ( -1.533 0.000 -0.651) 1.665 5.055 ( -0.128 0.000 0.472) 0.489 9.324 ( 0.882 -0.000 -0.867) 1.237 9.348 ( -0.346 0.000 0.064) 0.352 10.055 ( 0.982 -0.000 0.149) 0.993 10.073 ( -0.013 0.000 -1.462) 1.462 10.443 ( 0.493 -0.000 0.382) 0.624 10.460 ( 0.595 -0.000 2.538) 2.607 10.664 ( -0.875 0.000 2.261) 2.424 10.768 ( -3.015 0.000 -4.835) 5.698 ======================= Grid point 156 (69/115) ======================= q-point: (-0.11 -0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( -8.922 -3.225 3.466) 10.100 0.398 ( -10.609 -3.232 -0.073) 11.091 0.667 ( -10.177 -9.015 8.704) 16.144 0.855 ( -2.678 -1.535 -2.835) 4.191 1.050 ( -1.562 7.136 -9.149) 11.708 1.197 ( 2.472 2.496 5.287) 6.348 1.314 ( -0.839 -3.833 -2.150) 4.474 1.353 ( 2.480 -5.898 0.761) 6.444 1.509 ( 2.602 1.107 -1.825) 3.365 1.696 ( -0.615 3.483 1.397) 3.802 1.723 ( -0.986 5.552 1.137) 5.752 1.905 ( 0.689 1.399 0.022) 1.559 2.080 ( 4.708 0.588 1.372) 4.939 2.113 ( 0.573 0.869 1.124) 1.532 2.177 ( 4.812 4.290 -1.827) 6.700 2.283 ( 1.873 -0.564 -1.280) 2.337 2.528 ( 2.180 1.971 -3.491) 4.563 2.849 ( 3.466 -0.337 2.858) 4.505 3.094 ( -2.642 -1.714 0.297) 3.163 3.236 ( -1.025 -1.760 -0.180) 2.044 4.240 ( -0.500 1.032 1.359) 1.778 4.343 ( 1.839 -2.774 0.526) 3.370 4.832 ( 0.462 0.106 -0.086) 0.482 4.878 ( 1.135 -0.396 0.197) 1.218 4.908 ( -0.299 0.770 0.273) 0.870 4.940 ( -0.600 0.155 -0.265) 0.674 5.035 ( -0.554 0.275 -0.343) 0.708 5.061 ( -0.429 -0.485 0.105) 0.656 9.332 ( 1.209 -0.056 -0.237) 1.233 9.348 ( -0.229 -0.217 0.222) 0.386 10.060 ( 0.924 0.166 0.136) 0.949 10.077 ( 0.192 -0.310 -0.810) 0.888 10.441 ( 0.283 0.364 1.121) 1.212 10.485 ( 0.899 -1.004 1.254) 1.841 10.658 ( -1.143 0.178 1.483) 1.880 10.680 ( -5.620 3.537 -4.709) 8.140 ======================= Grid point 165 (70/115) ======================= q-point: (-0.11 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( -11.900 0.000 1.844) 12.042 0.286 ( -7.191 0.000 9.172) 11.655 0.454 ( -11.395 0.000 14.089) 18.120 0.818 ( -1.459 0.000 -4.344) 4.582 1.115 ( -3.614 0.000 -10.701) 11.295 1.229 ( 2.521 -0.000 -6.127) 6.626 1.275 ( 0.460 -0.000 4.765) 4.787 1.313 ( 4.307 -0.000 6.115) 7.480 1.518 ( -0.984 0.000 -1.669) 1.937 1.705 ( -4.803 0.000 4.596) 6.648 1.857 ( -0.335 0.000 0.822) 0.888 1.872 ( 4.444 -0.000 -4.567) 6.372 2.123 ( 0.086 -0.000 0.319) 0.331 2.123 ( 3.774 -0.000 0.298) 3.786 2.270 ( -0.492 0.000 1.116) 1.219 2.288 ( 5.891 -0.000 -3.354) 6.779 2.569 ( 3.482 -0.000 -1.506) 3.794 2.884 ( 2.242 -0.000 1.874) 2.922 3.048 ( -3.028 0.000 0.441) 3.059 3.208 ( -1.227 0.000 -0.145) 1.236 4.282 ( -0.053 0.000 0.304) 0.308 4.305 ( 3.083 -0.000 3.006) 4.305 4.841 ( 0.980 -0.000 0.014) 0.980 4.882 ( 0.926 -0.000 0.126) 0.934 4.913 ( -0.863 0.000 -0.058) 0.865 4.928 ( -1.429 0.000 -0.202) 1.444 5.032 ( -0.306 0.000 -0.306) 0.433 5.058 ( 0.254 -0.000 -0.040) 0.257 9.342 ( -0.238 0.000 0.062) 0.245 9.343 ( 1.360 -0.000 -0.183) 1.372 10.071 ( 0.330 -0.000 -1.027) 1.079 10.073 ( 0.943 -0.000 0.344) 1.004 10.452 ( 0.348 -0.000 0.601) 0.695 10.482 ( 0.864 -0.000 2.778) 2.909 10.651 ( -1.368 0.000 0.993) 1.690 10.658 ( -6.957 0.000 -7.283) 10.072 ======================= Grid point 166 (71/115) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 5.468 -0.000 9.736) 11.166 0.497 ( -1.621 0.000 10.397) 10.522 0.627 ( -0.804 0.000 -7.450) 7.493 0.666 ( -3.446 0.000 5.447) 6.446 0.854 ( 0.049 -0.000 -1.722) 1.723 1.044 ( 1.811 -0.000 -11.675) 11.814 1.383 ( -2.039 0.000 5.487) 5.853 1.495 ( 4.451 -0.000 -4.987) 6.685 1.593 ( 6.342 -0.000 6.827) 9.318 1.717 ( -4.871 0.000 -1.874) 5.219 1.731 ( -5.673 0.000 1.153) 5.789 1.823 ( 3.316 -0.000 -4.610) 5.679 2.149 ( -0.163 0.000 0.491) 0.517 2.150 ( 0.122 -0.000 0.347) 0.368 2.259 ( -6.138 0.000 2.541) 6.643 2.312 ( 4.596 -0.000 -2.505) 5.234 2.704 ( 6.270 -0.000 3.597) 7.228 2.783 ( -5.921 0.000 -3.835) 7.055 3.105 ( 1.705 -0.000 2.909) 3.372 3.156 ( -1.511 0.000 -1.989) 2.498 4.300 ( 0.553 -0.000 0.765) 0.944 4.313 ( -1.671 0.000 -0.474) 1.737 4.866 ( 0.751 -0.000 0.551) 0.932 4.879 ( -0.901 0.000 -0.626) 1.097 4.903 ( 0.222 -0.000 0.217) 0.310 4.907 ( -0.137 0.000 -0.168) 0.217 5.034 ( 0.512 -0.000 0.439) 0.674 5.045 ( -0.558 0.000 -0.647) 0.854 9.347 ( 0.111 -0.000 0.288) 0.309 9.353 ( -0.107 0.000 -0.282) 0.302 10.070 ( -1.651 0.000 -0.207) 1.664 10.070 ( 1.340 -0.000 -0.249) 1.363 10.483 ( 1.029 -0.000 0.783) 1.293 10.484 ( -1.407 0.000 0.732) 1.586 10.603 ( 4.633 -0.000 -0.500) 4.660 10.605 ( -3.507 0.000 -0.652) 3.567 ======================= Grid point 167 (72/115) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -0.485 2.318 9.856) 10.136 0.514 ( 4.312 -2.729 7.436) 9.019 0.612 ( 0.919 -1.135 -6.971) 7.123 0.680 ( 3.346 2.118 -8.537) 9.411 0.918 ( 0.958 -7.334 9.977) 12.420 1.124 ( 2.319 -6.671 -10.674) 12.799 1.375 ( -0.829 0.567 4.458) 4.570 1.512 ( 4.264 1.492 -5.223) 6.905 1.639 ( -0.513 1.149 3.972) 4.167 1.660 ( -3.645 2.409 4.342) 6.159 1.691 ( -1.877 -1.434 -3.806) 4.480 1.810 ( 3.395 3.636 -3.421) 6.038 2.086 ( -3.921 4.875 3.700) 7.268 2.115 ( -0.388 3.687 0.492) 3.740 2.186 ( -4.991 1.129 0.931) 5.201 2.319 ( 2.398 1.468 -2.451) 3.730 2.694 ( -6.703 1.625 -1.194) 7.000 2.795 ( 5.446 -1.518 0.945) 5.732 3.136 ( -0.297 -1.461 1.393) 2.040 3.167 ( 0.629 -2.342 -1.187) 2.700 4.290 ( -1.126 0.408 1.230) 1.717 4.311 ( -0.283 -0.398 -0.508) 0.705 4.853 ( -0.922 0.737 0.034) 1.181 4.874 ( 1.046 0.470 -0.037) 1.147 4.904 ( -1.093 -0.516 0.071) 1.211 4.928 ( 1.058 -0.893 -0.019) 1.385 5.036 ( -0.486 0.207 -0.294) 0.605 5.041 ( 0.641 -0.097 0.152) 0.666 9.347 ( -0.820 -0.103 0.063) 0.829 9.357 ( 0.260 -0.408 0.025) 0.485 10.056 ( -1.644 -0.201 -0.023) 1.656 10.082 ( 0.917 -0.059 -0.119) 0.926 10.471 ( -0.853 0.330 1.018) 1.368 10.496 ( 1.195 0.063 0.479) 1.289 10.573 ( -2.534 0.012 -1.508) 2.948 10.631 ( 5.075 1.410 -0.221) 5.272 ======================= Grid point 168 (73/115) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 2.141 -3.223 4.320) 5.800 0.587 ( 1.557 -2.337 -2.223) 3.581 0.659 ( 4.418 0.729 -6.118) 7.581 0.691 ( 4.508 -4.264 -0.953) 6.278 1.106 ( 2.428 -6.958 8.441) 11.205 1.256 ( 3.404 -5.264 -6.769) 9.226 1.357 ( -0.472 1.337 2.774) 3.116 1.486 ( -1.045 3.152 -3.465) 4.799 1.527 ( -1.959 6.212 2.357) 6.927 1.618 ( -3.190 2.332 -0.887) 4.050 1.683 ( -0.923 0.785 -0.406) 1.278 1.768 ( 3.555 2.169 -2.507) 4.861 1.977 ( -2.863 3.819 6.059) 7.713 2.029 ( 0.265 4.153 1.981) 4.609 2.120 ( -4.117 1.723 0.096) 4.464 2.309 ( 1.379 0.845 -3.166) 3.555 2.583 ( -8.540 2.284 -1.074) 8.905 2.858 ( 4.626 0.104 0.671) 4.675 3.164 ( -1.615 -2.501 -0.448) 3.010 3.235 ( 1.660 -3.255 0.144) 3.657 4.270 ( -1.635 0.237 -0.149) 1.659 4.322 ( 0.968 -0.388 0.389) 1.113 4.838 ( -0.324 0.239 -0.058) 0.407 4.873 ( 1.419 0.814 0.187) 1.647 4.903 ( -1.782 -0.637 0.007) 1.892 4.943 ( -0.045 -0.133 -0.026) 0.143 5.026 ( -0.537 0.216 -0.237) 0.626 5.057 ( 1.526 -0.490 0.130) 1.608 9.338 ( -0.958 0.121 0.035) 0.966 9.363 ( 0.045 0.072 0.222) 0.238 10.048 ( -1.196 -0.352 0.203) 1.263 10.085 ( 0.316 0.277 -0.074) 0.426 10.462 ( -0.708 -0.039 0.867) 1.120 10.497 ( 0.221 0.669 -0.134) 0.717 10.563 ( -0.307 -0.685 -1.766) 1.919 10.649 ( 4.425 1.237 0.448) 4.616 ======================= Grid point 169 (74/115) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 1.120 -3.472 -1.032) 3.791 0.685 ( 3.792 -5.449 -1.229) 6.752 0.698 ( 2.873 -2.623 -3.157) 5.010 0.823 ( 3.451 -5.285 0.511) 6.333 1.205 ( 1.466 -0.272 1.947) 2.452 1.258 ( -0.921 5.936 3.845) 7.132 1.348 ( -3.742 6.518 0.886) 7.568 1.387 ( 3.479 -1.753 -2.257) 4.502 1.443 ( -0.623 1.780 -3.198) 3.713 1.513 ( -0.474 4.798 -1.438) 5.031 1.654 ( 0.973 3.226 -0.402) 3.393 1.806 ( -1.412 -5.734 -1.792) 6.171 1.912 ( 0.770 2.541 4.805) 5.490 1.977 ( -1.196 2.370 2.149) 3.416 2.070 ( -2.132 0.211 2.713) 3.458 2.293 ( 0.372 1.091 -4.568) 4.711 2.460 ( -7.208 2.698 -0.269) 7.702 2.879 ( 2.646 0.981 0.103) 2.824 3.195 ( -1.299 -2.019 -0.581) 2.470 3.309 ( 1.091 -2.933 0.546) 3.176 4.256 ( -0.894 -0.064 -0.625) 1.093 4.341 ( 0.996 -0.475 0.403) 1.175 4.837 ( 0.235 -0.137 -0.099) 0.290 4.871 ( 1.403 0.779 0.314) 1.635 4.897 ( -1.890 -0.483 0.078) 1.952 4.935 ( -0.848 0.369 -0.285) 0.968 5.018 ( -0.269 0.166 -0.004) 0.316 5.083 ( 1.483 -0.593 0.004) 1.597 9.327 ( -0.571 0.303 -0.064) 0.649 9.358 ( -0.052 0.307 0.179) 0.360 10.048 ( -0.695 -0.393 0.218) 0.828 10.080 ( 0.091 0.401 0.018) 0.411 10.462 ( -0.540 -0.186 0.169) 0.596 10.482 ( -0.284 0.441 -0.317) 0.612 10.577 ( 0.478 -0.694 -1.136) 1.414 10.665 ( 3.128 0.750 0.566) 3.266 ======================= Grid point 170 (75/115) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -0.520 -0.440 -0.779) 1.035 0.766 ( 0.676 -2.430 -0.371) 2.550 0.835 ( 3.187 -4.977 0.443) 5.926 0.944 ( 1.352 -4.991 -0.335) 5.182 1.127 ( -2.881 4.624 1.440) 5.635 1.188 ( -1.180 4.763 1.724) 5.201 1.210 ( 2.005 2.327 -0.957) 3.217 1.379 ( -0.713 2.113 -2.027) 3.014 1.414 ( 1.904 1.686 -0.801) 2.667 1.484 ( 0.047 -0.040 -3.061) 3.062 1.597 ( 0.274 1.762 0.277) 1.804 1.890 ( 3.613 2.553 1.418) 4.646 1.910 ( -3.190 -3.549 -1.340) 4.957 1.962 ( -0.869 -4.188 4.743) 6.387 2.062 ( -1.140 0.513 2.825) 3.089 2.256 ( 0.087 1.873 -5.673) 5.975 2.369 ( -2.799 1.565 0.610) 3.264 2.879 ( 0.814 0.545 0.209) 1.001 3.209 ( -0.507 -0.459 -0.233) 0.722 3.359 ( 0.329 -1.373 0.594) 1.531 4.251 ( -0.222 0.028 -0.480) 0.529 4.357 ( 0.493 -0.451 -0.001) 0.668 4.842 ( 0.202 -0.096 -0.071) 0.235 4.872 ( 1.115 0.346 0.199) 1.184 4.889 ( -1.257 -0.241 0.377) 1.334 4.920 ( -0.570 0.267 -0.500) 0.803 5.015 ( -0.072 0.047 0.039) 0.094 5.101 ( 0.599 -0.234 -0.017) 0.643 9.318 ( -0.157 0.197 -0.132) 0.284 9.354 ( 0.044 0.086 -0.013) 0.097 10.050 ( -0.288 -0.273 0.030) 0.398 10.075 ( 0.138 0.198 0.154) 0.286 10.453 ( -0.378 0.374 -0.510) 0.737 10.481 ( 0.054 -0.268 0.116) 0.297 10.588 ( -0.242 -0.431 -0.705) 0.861 10.677 ( 1.530 0.417 0.433) 1.644 ======================= Grid point 171 (76/115) ======================= q-point: (-0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -1.114 1.930 1.409) 2.637 0.756 ( -1.896 2.394 0.534) 3.100 0.847 ( -1.978 5.604 -0.651) 5.978 0.941 ( -1.113 4.311 -0.027) 4.453 1.153 ( 3.272 -6.875 -0.993) 7.679 1.173 ( -1.746 -2.956 2.157) 4.054 1.221 ( 0.991 -2.815 -0.980) 3.141 1.369 ( -0.561 -1.691 -1.040) 2.063 1.416 ( 1.085 -1.691 -0.369) 2.042 1.448 ( -0.938 3.011 -0.648) 3.220 1.602 ( 0.245 -1.648 -0.020) 1.666 1.871 ( 4.654 4.190 1.152) 6.368 1.927 ( -3.713 -3.219 -1.774) 5.225 2.003 ( -1.914 1.233 2.978) 3.749 2.091 ( 0.478 -4.185 1.242) 4.392 2.220 ( 0.930 1.002 -4.612) 4.810 2.364 ( 3.238 -0.621 1.026) 3.453 2.875 ( -1.084 -0.239 0.501) 1.218 3.204 ( 0.569 1.044 0.261) 1.217 3.364 ( -0.399 0.916 0.162) 1.012 4.247 ( 0.175 0.342 -0.111) 0.400 4.365 ( -0.110 -0.231 -0.653) 0.702 4.840 ( -0.287 0.228 0.098) 0.380 4.875 ( -0.951 -0.471 -0.076) 1.064 4.890 ( 1.299 0.217 0.383) 1.372 4.917 ( 0.390 -0.134 -0.285) 0.501 5.015 ( 0.072 -0.126 -0.031) 0.149 5.101 ( -0.537 0.269 -0.006) 0.601 9.317 ( 0.186 -0.137 -0.069) 0.241 9.356 ( 0.119 -0.164 -0.142) 0.247 10.052 ( 0.042 -0.095 -0.162) 0.192 10.075 ( 0.226 -0.010 0.135) 0.263 10.447 ( 0.131 0.052 0.047) 0.148 10.487 ( 0.361 -0.072 -0.359) 0.514 10.585 ( -1.474 -0.137 -0.415) 1.537 10.678 ( -0.101 0.161 0.280) 0.338 ======================= Grid point 172 (77/115) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -1.798 2.420 1.957) 3.594 0.651 ( -3.769 8.220 0.637) 9.065 0.693 ( -2.783 2.619 -1.646) 4.161 0.855 ( -2.070 3.630 -1.835) 4.564 1.190 ( 0.132 -0.535 2.673) 2.729 1.279 ( -4.746 2.107 5.103) 7.280 1.312 ( 0.187 -5.391 -1.026) 5.491 1.381 ( 5.080 0.834 -0.353) 5.160 1.416 ( 0.511 -5.898 -0.622) 5.953 1.522 ( 0.402 -5.958 -1.647) 6.194 1.655 ( -0.050 -4.012 -0.284) 4.023 1.782 ( 1.077 6.904 0.620) 7.015 1.964 ( -3.719 -4.307 -0.139) 5.692 2.015 ( 1.292 -2.724 -1.658) 3.441 2.147 ( 1.339 -0.736 -0.909) 1.778 2.221 ( 1.252 -0.554 -1.299) 1.887 2.441 ( 7.242 -1.668 1.507) 7.583 2.872 ( -2.499 -0.998 0.729) 2.788 3.182 ( 1.232 2.230 0.529) 2.602 3.321 ( -1.020 2.728 -0.475) 2.951 4.244 ( 0.555 0.245 0.349) 0.700 4.362 ( -0.448 -0.007 -1.368) 1.440 4.833 ( -0.221 0.166 0.190) 0.335 4.875 ( -1.538 -0.800 -0.032) 1.734 4.899 ( 1.891 0.487 -0.087) 1.955 4.929 ( 1.004 -0.362 0.154) 1.079 5.020 ( 0.119 -0.220 -0.133) 0.283 5.083 ( -1.343 0.587 -0.024) 1.465 9.326 ( 0.537 -0.373 0.010) 0.653 9.361 ( 0.219 -0.183 -0.031) 0.287 10.055 ( 0.400 -0.018 -0.375) 0.549 10.079 ( 0.306 -0.077 0.096) 0.330 10.453 ( 0.425 -0.237 0.664) 0.823 10.491 ( 0.690 -0.172 -0.812) 1.079 10.565 ( -2.589 0.143 -0.139) 2.596 10.670 ( -1.551 -0.097 0.103) 1.558 ======================= Grid point 173 (78/115) ======================= q-point: (-0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -3.356 3.817 4.703) 6.925 0.493 ( -1.969 5.142 5.302) 7.644 0.665 ( -2.534 -2.717 -6.534) 7.517 0.763 ( -3.058 2.836 -4.564) 6.183 1.083 ( -4.443 9.122 8.616) 13.311 1.235 ( -0.041 1.007 -2.553) 2.745 1.374 ( -0.560 -1.014 3.349) 3.544 1.415 ( 2.106 -0.880 -0.482) 2.332 1.552 ( 3.080 0.146 1.887) 3.616 1.588 ( 3.834 -3.992 -2.124) 5.929 1.705 ( -3.836 -1.961 2.109) 4.796 1.767 ( -0.010 -5.972 -3.222) 6.786 2.033 ( -1.842 -5.475 0.242) 5.782 2.075 ( -1.278 -3.077 -2.166) 3.974 2.165 ( 5.256 0.408 -2.838) 5.987 2.247 ( -0.144 -1.368 0.940) 1.666 2.547 ( 8.589 -1.335 2.197) 8.965 2.867 ( -3.719 -1.155 -0.053) 3.895 3.145 ( 1.304 2.877 0.988) 3.310 3.251 ( -1.427 2.947 -1.102) 3.455 4.253 ( 0.930 -0.352 1.033) 1.433 4.354 ( -0.447 0.186 -1.982) 2.040 4.834 ( 0.351 -0.212 0.221) 0.466 4.877 ( -1.503 -0.842 -0.148) 1.729 4.904 ( 1.627 0.591 -0.106) 1.734 4.941 ( 0.362 0.086 0.177) 0.412 5.024 ( 0.058 -0.122 -0.064) 0.149 5.061 ( -1.156 0.366 -0.187) 1.227 9.339 ( 0.790 -0.249 0.005) 0.828 9.364 ( 0.236 0.171 0.121) 0.316 10.059 ( 0.829 0.121 -0.651) 1.061 10.083 ( 0.145 -0.061 0.148) 0.216 10.462 ( 0.453 -0.153 0.794) 0.927 10.509 ( 0.739 -1.228 -0.965) 1.728 10.535 ( -2.548 0.489 0.532) 2.649 10.655 ( -2.677 -0.326 -0.119) 2.699 ======================= Grid point 174 (79/115) ======================= q-point: (-0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 1.590 3.252 8.672) 9.398 0.446 ( -2.902 -2.026 11.252) 11.796 0.677 ( -2.489 1.722 -7.377) 7.974 0.701 ( -3.236 -2.965 -6.555) 7.889 0.900 ( -2.442 6.822 8.300) 11.018 1.139 ( 0.243 6.538 -9.865) 11.837 1.387 ( -1.919 -0.593 6.142) 6.462 1.457 ( 2.827 -1.234 -2.254) 3.821 1.543 ( 4.468 1.766 5.623) 7.396 1.719 ( 2.422 -3.488 -1.904) 4.654 1.731 ( -3.712 -3.514 2.894) 5.874 1.815 ( -2.250 -0.822 -6.160) 6.609 2.116 ( -0.629 -3.120 -0.083) 3.184 2.117 ( -0.323 -3.336 0.355) 3.370 2.233 ( 5.400 -2.214 -1.601) 6.052 2.271 ( -1.142 -1.692 0.465) 2.094 2.641 ( 7.483 -0.135 2.940) 8.041 2.839 ( -5.318 -0.323 -2.377) 5.834 3.108 ( 1.322 2.229 2.329) 3.484 3.190 ( -1.505 1.700 -1.723) 2.850 4.277 ( 0.914 -0.972 1.348) 1.896 4.337 ( -0.700 0.695 -1.933) 2.170 4.849 ( 1.000 -0.577 0.314) 1.197 4.878 ( -1.185 -0.663 -0.356) 1.404 4.905 ( 0.959 0.522 0.038) 1.092 4.928 ( -0.973 0.894 -0.035) 1.322 5.028 ( 0.348 -0.121 0.258) 0.450 5.050 ( -0.534 -0.026 -0.510) 0.739 9.347 ( 0.605 0.112 0.050) 0.617 9.358 ( 0.019 0.512 -0.023) 0.513 10.062 ( 1.187 0.278 -0.612) 1.365 10.082 ( -0.696 0.007 -0.050) 0.698 10.471 ( 0.525 -0.235 0.820) 1.001 10.502 ( -2.603 0.085 0.135) 2.608 10.553 ( 2.939 -1.295 0.184) 3.217 10.634 ( -3.374 -0.348 -0.337) 3.409 ======================= Grid point 176 (80/115) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.662 -0.000 -1.058) 1.248 0.529 ( 2.181 -0.000 8.162) 8.448 0.657 ( 4.159 -0.000 3.844) 5.664 0.704 ( 6.805 -0.000 -3.374) 7.595 0.881 ( 2.600 -0.000 4.933) 5.577 1.056 ( 4.396 -0.000 -11.590) 12.396 1.392 ( 1.330 -0.000 3.985) 4.201 1.549 ( 2.831 -0.000 -6.777) 7.344 1.578 ( -7.709 0.000 -5.815) 9.656 1.655 ( -5.214 0.000 5.055) 7.263 1.724 ( 5.230 -0.000 5.015) 7.246 1.868 ( 3.565 -0.000 -3.186) 4.781 2.079 ( -11.616 0.000 6.263) 13.197 2.139 ( -1.129 0.000 -0.449) 1.215 2.172 ( -0.363 0.000 -1.383) 1.430 2.336 ( -0.727 0.000 -1.339) 1.524 2.656 ( -6.404 0.000 -4.297) 7.712 2.816 ( 3.843 -0.000 3.889) 5.467 3.129 ( -0.294 0.000 -2.337) 2.356 3.145 ( 1.477 -0.000 2.711) 3.087 4.281 ( -1.394 0.000 0.838) 1.626 4.306 ( -0.220 0.000 0.961) 0.986 4.856 ( -1.152 0.000 -0.661) 1.328 4.867 ( -0.527 0.000 0.670) 0.852 4.913 ( 0.451 -0.000 0.451) 0.638 4.924 ( 1.572 -0.000 -0.301) 1.601 5.031 ( -0.644 0.000 -0.495) 0.812 5.048 ( 0.888 -0.000 0.346) 0.953 9.344 ( -0.547 0.000 0.011) 0.547 9.348 ( -0.034 0.000 -0.241) 0.244 10.039 ( -1.387 0.000 0.025) 1.387 10.087 ( 0.432 -0.000 -0.172) 0.465 10.467 ( -1.116 0.000 0.617) 1.275 10.515 ( 1.339 -0.000 2.213) 2.586 10.551 ( -1.070 0.000 -1.658) 1.973 10.691 ( 4.835 -0.000 -1.619) 5.099 ======================= Grid point 177 (81/115) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 3.729 0.400 2.990) 4.796 0.570 ( 3.005 -1.067 0.850) 3.300 0.693 ( 6.043 -0.433 3.067) 6.791 0.742 ( 6.103 2.859 -8.124) 10.556 1.008 ( 4.674 -7.597 9.328) 12.906 1.148 ( 4.507 -6.102 -9.379) 12.063 1.404 ( 2.272 1.445 3.209) 4.189 1.513 ( -7.932 -0.919 -7.545) 10.986 1.531 ( -2.288 1.612 -2.883) 4.018 1.588 ( -2.369 2.034 1.204) 3.346 1.759 ( 2.676 2.588 5.740) 6.841 1.863 ( 2.989 3.052 -2.326) 4.864 1.964 ( -10.393 0.845 7.291) 12.723 2.095 ( -1.659 2.808 0.382) 3.284 2.150 ( 0.099 2.205 -1.572) 2.710 2.320 ( -0.931 0.255 -1.811) 2.052 2.556 ( -6.569 2.791 -2.918) 7.710 2.866 ( 0.467 -1.544 1.980) 2.553 3.129 ( 0.739 -0.583 -0.723) 1.187 3.192 ( 1.343 -2.592 0.930) 3.063 4.266 ( -0.886 0.561 0.362) 1.109 4.316 ( 0.006 -0.875 0.932) 1.278 4.839 ( -0.523 0.341 -0.294) 0.690 4.873 ( -0.888 -0.675 0.285) 1.151 4.906 ( 0.709 0.887 0.462) 1.226 4.939 ( 0.134 -0.195 -0.311) 0.391 5.025 ( -0.122 0.134 -0.140) 0.229 5.061 ( 1.261 -0.410 0.071) 1.328 9.334 ( -0.589 0.183 -0.059) 0.619 9.357 ( -0.252 -0.508 -0.152) 0.586 10.032 ( -1.011 -0.308 0.279) 1.093 10.088 ( -0.130 0.013 -0.446) 0.465 10.456 ( -1.105 0.072 0.688) 1.304 10.508 ( -1.296 0.608 0.988) 1.740 10.563 ( 2.740 -0.095 -0.241) 2.752 10.714 ( 4.070 1.294 -1.384) 4.489 ======================= Grid point 178 (82/115) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 5.781 -1.483 0.971) 6.046 0.641 ( 4.889 -2.983 -1.250) 5.862 0.730 ( 6.173 2.069 -6.026) 8.871 0.782 ( 4.698 -2.721 1.698) 5.689 1.184 ( 2.581 -4.241 4.417) 6.645 1.286 ( 0.112 -4.086 -2.380) 4.730 1.377 ( 1.324 3.195 0.655) 3.520 1.409 ( -2.008 2.281 -4.636) 5.544 1.478 ( -4.734 0.361 -2.161) 5.216 1.568 ( -0.681 -0.049 -1.806) 1.931 1.686 ( -0.600 4.210 4.169) 5.955 1.805 ( 0.464 4.684 -0.008) 4.707 1.901 ( -6.247 -0.085 5.624) 8.406 2.039 ( -0.343 2.761 4.446) 5.244 2.094 ( -0.243 2.127 -1.523) 2.628 2.303 ( -0.382 0.614 -3.487) 3.561 2.445 ( -5.058 2.551 -1.756) 5.931 2.877 ( -2.838 -0.780 0.309) 2.959 3.161 ( 1.731 -1.546 -0.454) 2.364 3.259 ( 0.914 -3.105 0.341) 3.255 4.252 ( -0.066 0.263 -0.234) 0.358 4.335 ( 0.141 -0.809 0.675) 1.062 4.835 ( -0.052 -0.127 -0.253) 0.288 4.874 ( -1.211 -0.375 0.176) 1.279 4.899 ( 0.933 0.747 0.628) 1.350 4.932 ( -0.843 0.303 -0.584) 1.069 5.022 ( 0.303 0.292 0.118) 0.437 5.084 ( 1.239 -0.605 -0.074) 1.381 9.327 ( -0.270 0.127 -0.008) 0.299 9.359 ( -0.447 -0.089 0.023) 0.456 10.033 ( -0.645 -0.510 0.532) 0.979 10.084 ( -0.260 0.135 -0.523) 0.600 10.451 ( -0.792 -0.315 0.514) 0.995 10.486 ( -1.096 0.553 -0.031) 1.228 10.586 ( 2.562 0.301 0.446) 2.618 10.717 ( 3.098 1.514 -0.931) 3.572 ======================= Grid point 179 (83/115) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 5.617 0.001 -0.814) 5.676 0.742 ( 3.394 -1.622 -0.214) 3.768 0.776 ( 5.763 -3.567 -2.983) 7.405 0.878 ( 2.578 -3.450 0.370) 4.323 1.201 ( -4.684 4.230 0.227) 6.316 1.213 ( -2.049 1.138 0.589) 2.417 1.325 ( 0.707 4.974 1.528) 5.251 1.418 ( -1.390 2.768 -1.048) 3.270 1.457 ( 4.557 -1.908 -3.738) 6.195 1.504 ( -0.146 4.020 -0.962) 4.136 1.648 ( -2.396 3.848 -0.005) 4.533 1.767 ( -2.080 -4.570 -0.369) 5.034 1.883 ( -3.526 -2.485 5.899) 7.308 1.972 ( -0.260 3.545 2.842) 4.551 2.091 ( 0.781 -0.217 2.107) 2.258 2.275 ( -0.315 1.197 -4.906) 5.060 2.371 ( -1.286 1.652 -0.845) 2.258 2.855 ( -4.835 -0.760 0.027) 4.894 3.206 ( 2.434 -1.017 -0.595) 2.704 3.321 ( 0.095 -2.687 0.486) 2.732 4.254 ( 0.798 0.011 -0.463) 0.923 4.349 ( -0.217 -0.571 0.335) 0.697 4.839 ( -0.160 -0.283 -0.206) 0.385 4.867 ( -1.150 -0.049 0.105) 1.156 4.898 ( 1.004 0.307 0.755) 1.293 4.919 ( -0.368 0.228 -0.730) 0.849 5.020 ( 0.501 0.350 0.111) 0.621 5.100 ( 0.398 -0.288 -0.091) 0.500 9.323 ( 0.153 0.262 -0.079) 0.313 9.355 ( -0.335 0.050 0.035) 0.341 10.040 ( -0.285 -0.525 0.526) 0.796 10.078 ( -0.138 0.147 -0.402) 0.450 10.452 ( -0.446 -0.160 -0.178) 0.506 10.473 ( -0.665 -0.186 0.000) 0.691 10.596 ( 1.496 0.693 0.688) 1.787 10.710 ( 1.770 1.418 -0.813) 2.409 ======================= Grid point 180 (84/115) ======================= q-point: (-0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 4.898 2.547 0.500) 5.543 0.779 ( 0.579 0.254 1.065) 1.239 0.877 ( 1.059 -1.690 -0.891) 2.184 0.952 ( -0.608 -2.769 0.001) 2.835 1.104 ( 0.321 2.034 0.774) 2.200 1.175 ( -0.894 1.858 1.147) 2.359 1.237 ( 1.518 3.699 -1.505) 4.272 1.349 ( -1.988 1.537 -1.040) 2.720 1.431 ( 1.081 3.092 -1.754) 3.716 1.495 ( 1.369 0.905 -1.704) 2.366 1.576 ( -2.519 -0.213 -0.140) 2.532 1.801 ( -6.361 -3.348 -2.791) 7.711 1.938 ( 1.749 0.801 3.267) 3.791 1.986 ( 0.866 -6.028 5.732) 8.363 2.081 ( 0.564 2.879 1.208) 3.173 2.237 ( -0.534 0.906 -4.687) 4.804 2.375 ( 4.128 -0.995 -0.300) 4.256 2.824 ( -6.198 -1.272 0.184) 6.330 3.237 ( 2.982 0.306 -0.224) 3.006 3.357 ( -0.781 -1.111 0.506) 1.449 4.260 ( 1.289 0.302 -0.370) 1.375 4.354 ( -0.840 -0.372 -0.142) 0.930 4.838 ( -0.583 -0.051 0.046) 0.587 4.857 ( -1.110 -0.093 -0.088) 1.117 4.909 ( 1.409 -0.086 0.570) 1.522 4.917 ( 0.537 -0.067 -0.506) 0.741 5.019 ( 0.644 0.269 0.042) 0.699 5.099 ( -0.737 0.209 -0.076) 0.769 9.321 ( 0.472 0.189 -0.129) 0.524 9.352 ( -0.245 -0.100 -0.127) 0.294 10.048 ( -0.002 -0.354 0.301) 0.465 10.075 ( -0.045 -0.022 -0.259) 0.264 10.449 ( 0.053 0.032 -0.242) 0.250 10.479 ( -0.306 -0.677 -0.141) 0.757 10.590 ( 0.382 1.041 0.909) 1.434 10.692 ( 0.271 1.247 -0.879) 1.550 ======================= Grid point 181 (85/115) ======================= q-point: (-0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 4.005 5.009 2.852) 7.019 0.733 ( -0.746 4.066 1.230) 4.313 0.810 ( -1.282 7.661 -1.690) 7.949 0.910 ( -2.781 4.008 -0.766) 4.938 1.145 ( -1.615 -3.784 2.459) 4.793 1.216 ( 0.599 -2.993 0.259) 3.064 1.221 ( 2.036 -3.985 -1.369) 4.680 1.328 ( -2.648 -2.218 -0.578) 3.502 1.448 ( 2.817 -2.472 -2.043) 4.268 1.460 ( 1.246 2.809 0.748) 3.162 1.597 ( 0.365 -2.654 -1.187) 2.930 1.797 ( -7.507 -3.202 -1.683) 8.333 1.953 ( 2.629 1.881 0.217) 3.240 1.991 ( -0.654 3.111 0.852) 3.291 2.115 ( 0.923 -4.138 3.639) 5.588 2.226 ( 0.883 -0.097 -3.451) 3.564 2.470 ( 7.818 -2.675 0.703) 8.293 2.795 ( -7.075 -2.088 0.166) 7.379 3.245 ( 3.124 1.793 0.415) 3.626 3.347 ( -1.539 1.119 0.057) 1.903 4.263 ( 1.536 0.637 0.059) 1.664 4.348 ( -1.372 -0.255 -0.928) 1.676 4.833 ( -0.422 0.049 0.258) 0.497 4.852 ( -1.027 -0.362 -0.188) 1.105 4.922 ( 1.505 0.206 -0.115) 1.524 4.930 ( 0.921 -0.521 0.192) 1.076 5.022 ( 0.708 0.148 0.015) 0.723 5.081 ( -1.592 0.563 -0.088) 1.691 9.326 ( 0.691 -0.175 -0.041) 0.714 9.354 ( -0.290 -0.379 -0.258) 0.543 10.055 ( 0.257 -0.226 0.079) 0.351 10.077 ( -0.096 -0.188 -0.239) 0.319 10.453 ( 0.431 -0.208 0.382) 0.612 10.488 ( -0.052 -0.448 -0.752) 0.877 10.570 ( -0.152 1.276 1.281) 1.814 10.665 ( -1.122 0.966 -1.060) 1.821 ======================= Grid point 182 (86/115) ======================= q-point: (-0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 1.490 6.281 2.584) 6.953 0.634 ( 1.597 8.301 0.644) 8.478 0.647 ( -1.324 3.595 -0.815) 3.917 0.798 ( -2.981 4.167 -3.832) 6.398 1.191 ( -2.553 3.187 4.271) 5.909 1.213 ( -0.752 -2.677 1.403) 3.115 1.335 ( 1.016 -3.620 2.395) 4.459 1.398 ( -0.541 -3.640 -0.664) 3.739 1.488 ( 3.469 -4.730 -0.728) 5.911 1.516 ( 0.199 -4.132 -1.669) 4.461 1.672 ( 3.199 -3.208 -1.926) 4.923 1.745 ( -4.719 2.635 -0.906) 5.480 1.929 ( 0.219 -1.910 0.943) 2.141 1.993 ( -2.777 -2.121 -1.428) 3.775 2.182 ( 0.318 -1.747 2.788) 3.305 2.237 ( 2.089 -0.351 -3.393) 4.000 2.598 ( 8.563 -2.301 2.185) 9.132 2.779 ( -6.847 -2.716 -0.544) 7.386 3.226 ( 2.671 3.100 0.910) 4.192 3.291 ( -1.945 2.765 -0.724) 3.457 4.267 ( 1.576 0.438 0.923) 1.878 4.337 ( -1.538 -0.314 -1.939) 2.495 4.833 ( 0.165 -0.199 0.351) 0.436 4.851 ( -0.932 -0.541 -0.240) 1.104 4.930 ( 1.323 0.391 0.011) 1.380 4.944 ( 0.268 -0.117 0.014) 0.293 5.026 ( 0.664 0.105 0.178) 0.696 5.055 ( -1.500 0.396 -0.263) 1.574 9.339 ( 0.810 -0.440 0.151) 0.934 9.359 ( -0.478 -0.471 -0.243) 0.714 10.063 ( 0.566 -0.236 -0.068) 0.617 10.078 ( -0.430 -0.204 -0.247) 0.536 10.462 ( 0.229 -0.217 0.919) 0.971 10.493 ( -0.072 -0.333 -1.337) 1.380 10.551 ( 0.903 1.050 1.855) 2.315 10.633 ( -2.148 0.577 -1.340) 2.597 ======================= Grid point 183 (87/115) ======================= q-point: (-0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -0.248 3.970 6.342) 7.486 0.545 ( 3.960 5.768 6.710) 9.694 0.614 ( 0.340 -1.912 -8.455) 8.675 0.693 ( -1.788 3.353 -6.885) 7.864 1.061 ( -1.342 8.332 9.288) 12.549 1.231 ( 1.702 2.952 -5.955) 6.861 1.371 ( -1.681 -0.340 3.915) 4.274 1.447 ( 3.134 -2.066 -2.707) 4.628 1.581 ( -1.677 -5.139 5.600) 7.784 1.640 ( -2.664 -0.159 1.988) 3.328 1.678 ( 4.925 -5.223 -2.094) 7.478 1.747 ( -0.419 -0.927 -6.491) 6.570 2.004 ( -2.333 -5.383 1.831) 6.146 2.027 ( -1.237 -4.824 -0.220) 4.985 2.199 ( -3.562 -1.320 2.740) 4.684 2.269 ( 4.086 -0.759 -3.629) 5.517 2.699 ( 2.772 -1.284 3.829) 4.898 2.770 ( -2.175 -1.448 -2.954) 3.944 3.182 ( 1.124 3.491 1.732) 4.056 3.219 ( -0.979 2.807 -1.770) 3.460 4.279 ( 0.972 -0.136 1.927) 2.163 4.326 ( -1.370 -0.184 -2.493) 2.850 4.845 ( 0.249 -0.588 0.489) 0.804 4.855 ( -0.274 -0.628 -0.439) 0.814 4.929 ( 0.079 0.704 0.330) 0.781 4.936 ( -0.107 0.658 -0.348) 0.752 5.031 ( 0.613 -0.013 0.490) 0.785 5.042 ( -0.591 -0.054 -0.594) 0.840 9.353 ( 0.537 -0.182 0.318) 0.650 9.358 ( -0.704 -0.063 -0.199) 0.735 10.071 ( -0.554 -0.064 -0.005) 0.558 10.075 ( 0.244 -0.027 -0.315) 0.399 10.468 ( -0.321 -0.255 1.280) 1.344 10.492 ( -0.038 0.004 -0.973) 0.973 10.567 ( 3.528 -0.506 1.526) 3.877 10.601 ( -2.603 0.178 -1.597) 3.059 ======================= Grid point 186 (88/115) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 5.971 -0.000 -2.810) 6.599 0.606 ( 4.450 -0.000 5.512) 7.084 0.771 ( 5.512 -0.000 8.539) 10.164 0.806 ( 6.020 -0.000 -7.458) 9.584 0.984 ( 5.549 -0.000 5.993) 8.168 1.119 ( 6.709 -0.000 -10.001) 12.043 1.405 ( -9.010 0.000 -3.991) 9.855 1.453 ( 3.427 -0.000 2.137) 4.038 1.533 ( -1.489 0.000 -7.300) 7.450 1.572 ( -5.490 0.000 3.430) 6.474 1.807 ( -0.182 0.000 3.763) 3.767 1.867 ( -9.535 0.000 5.499) 11.007 1.931 ( 2.528 -0.000 -0.940) 2.697 2.104 ( -2.252 0.000 -0.929) 2.436 2.170 ( -0.268 0.000 -1.019) 1.054 2.299 ( -2.364 0.000 -0.753) 2.481 2.533 ( -4.859 0.000 -3.497) 5.987 2.843 ( -2.304 0.000 2.239) 3.213 3.141 ( 2.377 -0.000 -1.405) 2.761 3.176 ( 0.827 -0.000 2.664) 2.789 4.273 ( 0.039 -0.000 0.960) 0.960 4.301 ( -0.476 0.000 0.452) 0.657 4.836 ( -0.769 0.000 -0.510) 0.923 4.862 ( -0.263 0.000 0.529) 0.591 4.918 ( -0.234 0.000 0.889) 0.919 4.938 ( -0.201 0.000 -0.745) 0.771 5.030 ( 0.892 -0.000 0.138) 0.903 5.067 ( 1.188 -0.000 -0.148) 1.197 9.329 ( -0.748 0.000 -0.571) 0.941 9.349 ( 0.080 -0.000 -0.088) 0.119 10.022 ( -0.686 0.000 0.372) 0.780 10.084 ( -0.440 0.000 -0.842) 0.950 10.447 ( -1.159 0.000 0.684) 1.346 10.500 ( -1.850 0.000 0.851) 2.037 10.598 ( 3.875 -0.000 1.854) 4.296 10.756 ( 3.145 -0.000 -2.249) 3.866 ======================= Grid point 187 (89/115) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 7.200 -0.644 -0.591) 7.253 0.659 ( 6.131 -0.228 2.392) 6.585 0.816 ( 6.052 0.829 0.170) 6.111 0.829 ( 6.167 2.121 -1.345) 6.658 1.119 ( 3.792 -6.108 4.378) 8.418 1.208 ( 4.164 -4.444 -5.478) 8.191 1.326 ( -9.592 -1.173 -4.755) 10.770 1.445 ( -1.728 3.183 -2.292) 4.286 1.477 ( 1.389 1.736 0.141) 2.228 1.553 ( -1.949 -0.817 -2.473) 3.253 1.728 ( -9.955 1.317 7.691) 12.648 1.850 ( -0.364 0.936 2.714) 2.894 1.922 ( 1.782 2.961 -0.633) 3.513 2.064 ( -2.094 1.222 0.634) 2.506 2.133 ( -1.647 2.847 -0.309) 3.304 2.285 ( -2.010 -0.584 -1.476) 2.561 2.468 ( -1.378 2.464 -2.314) 3.650 2.823 ( -5.014 -0.766 0.479) 5.095 3.162 ( 2.439 -0.425 0.243) 2.488 3.215 ( 0.841 -2.359 0.870) 2.651 4.264 ( 0.489 0.731 0.320) 0.936 4.316 ( -0.297 -1.203 0.528) 1.347 4.830 ( -0.387 -0.092 -0.340) 0.523 4.862 ( -0.346 -0.141 0.262) 0.456 4.913 ( -0.343 0.321 0.986) 1.093 4.929 ( -0.853 0.190 -0.818) 1.197 5.037 ( 1.270 0.433 0.261) 1.367 5.083 ( 1.090 -0.485 -0.254) 1.220 9.325 ( -0.223 -0.140 -0.455) 0.526 9.351 ( -0.312 -0.182 0.051) 0.365 10.021 ( -0.402 -0.337 0.664) 0.846 10.079 ( -0.431 -0.094 -1.000) 1.093 10.440 ( -0.838 -0.105 0.666) 1.076 10.482 ( -1.534 0.279 0.501) 1.638 10.628 ( 3.264 0.714 2.297) 4.054 10.766 ( 2.408 1.096 -2.189) 3.434 ======================= Grid point 188 (90/115) ======================= q-point: ( 0.44 0.22 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 7.451 -0.749 -0.485) 7.504 0.744 ( 6.580 -1.938 1.051) 6.940 0.827 ( 6.586 2.103 -4.959) 8.508 0.875 ( 4.651 -0.308 1.755) 4.980 1.192 ( -3.292 -0.650 0.023) 3.355 1.202 ( -6.369 2.362 -1.759) 7.017 1.349 ( -4.374 -6.475 -0.280) 7.819 1.412 ( 2.701 1.846 -4.141) 5.277 1.460 ( 1.728 0.071 0.141) 1.735 1.532 ( -1.885 0.666 -2.507) 3.207 1.681 ( -1.498 -0.901 5.884) 6.138 1.775 ( -2.773 5.431 4.240) 7.427 1.867 ( 0.003 3.006 -0.020) 3.006 2.042 ( -3.554 1.489 -3.580) 5.260 2.054 ( -0.516 0.767 5.934) 6.005 2.268 ( -2.041 0.234 -3.052) 3.679 2.426 ( 3.269 2.436 -0.995) 4.197 2.783 ( -6.749 -0.814 -0.250) 6.802 3.204 ( 2.549 -1.473 -0.037) 2.944 3.270 ( 0.155 -2.683 0.132) 2.691 4.264 ( 1.293 0.159 -0.123) 1.309 4.332 ( -0.667 -0.849 0.378) 1.143 4.830 ( -0.291 -0.245 -0.184) 0.423 4.860 ( -0.573 0.056 -0.047) 0.578 4.906 ( -0.302 0.118 0.764) 0.831 4.919 ( -0.197 0.066 -0.529) 0.569 5.038 ( 1.344 0.648 0.161) 1.501 5.098 ( 0.292 -0.285 -0.212) 0.460 9.327 ( 0.291 -0.066 -0.200) 0.359 9.350 ( -0.478 -0.112 0.117) 0.504 10.029 ( -0.142 -0.556 0.864) 1.037 10.076 ( -0.270 -0.067 -0.938) 0.978 10.440 ( -0.442 -0.446 0.390) 0.739 10.466 ( -1.096 0.204 0.045) 1.115 10.637 ( 2.241 1.323 2.148) 3.374 10.753 ( 1.518 1.666 -1.990) 3.007 ======================= Grid point 189 (91/115) ======================= q-point: ( 0.56 0.22 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 7.321 1.221 -0.280) 7.427 0.805 ( 3.324 1.107 0.933) 3.626 0.860 ( 3.821 -0.812 -1.706) 4.262 0.915 ( 1.082 -0.862 -0.423) 1.446 1.126 ( -2.788 0.288 -0.455) 2.840 1.158 ( -3.161 -0.480 -1.152) 3.399 1.344 ( 0.822 4.318 -1.201) 4.557 1.366 ( -4.888 0.403 0.612) 4.943 1.496 ( 0.706 0.780 -1.787) 2.074 1.519 ( 2.197 -0.512 -0.354) 2.283 1.588 ( -2.851 7.872 1.536) 8.512 1.726 ( -2.148 0.815 -1.776) 2.904 1.878 ( -0.092 -5.565 6.383) 8.469 1.993 ( 1.826 1.769 2.161) 3.337 2.077 ( -2.305 -2.626 0.766) 3.577 2.226 ( -2.563 1.133 -4.431) 5.242 2.433 ( 6.870 1.363 -0.217) 7.007 2.735 ( -7.814 -1.085 -0.139) 7.891 3.255 ( 2.835 -1.199 -0.449) 3.111 3.316 ( -0.914 -2.278 0.337) 2.478 4.278 ( 1.877 0.039 -0.377) 1.914 4.336 ( -1.275 -0.451 0.160) 1.361 4.831 ( -0.398 -0.143 0.048) 0.425 4.850 ( -0.791 0.174 -0.271) 0.854 4.910 ( 0.450 -0.392 0.375) 0.705 4.921 ( 0.257 -0.190 -0.163) 0.359 5.039 ( 1.484 0.676 0.087) 1.633 5.096 ( -0.828 0.191 -0.176) 0.868 9.330 ( 0.549 0.179 -0.094) 0.585 9.348 ( -0.424 -0.050 -0.026) 0.428 10.041 ( 0.050 -0.535 0.798) 0.962 10.073 ( -0.152 -0.029 -0.781) 0.796 10.447 ( 0.008 -0.287 -0.182) 0.340 10.460 ( -0.729 -0.597 0.040) 0.943 10.628 ( 1.343 1.706 2.024) 2.969 10.724 ( 0.369 1.919 -1.893) 2.720 ======================= Grid point 190 (92/115) ======================= q-point: (-0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 6.378 3.954 2.168) 7.812 0.795 ( 0.605 1.746 2.253) 2.914 0.874 ( -0.150 0.968 -2.618) 2.796 0.909 ( -3.869 0.320 -0.415) 3.904 1.122 ( 0.333 0.133 2.425) 2.451 1.177 ( 1.245 -2.546 -1.977) 3.456 1.261 ( 1.951 5.405 -1.309) 5.894 1.291 ( -4.152 2.354 0.138) 4.775 1.457 ( 2.427 1.387 -1.856) 3.355 1.480 ( -3.154 0.294 0.212) 3.175 1.561 ( 2.544 -1.685 -0.330) 3.070 1.684 ( -5.185 -0.956 -3.175) 6.154 1.990 ( 1.985 1.502 3.341) 4.166 2.025 ( 0.779 -6.687 6.312) 9.228 2.074 ( -0.631 2.748 -1.018) 2.998 2.196 ( -1.518 -1.866 -4.673) 5.256 2.504 ( 8.803 -1.279 0.476) 8.908 2.684 ( -8.617 -1.651 -0.475) 8.787 3.293 ( 2.947 0.088 -0.043) 2.949 3.334 ( -1.990 -0.795 0.405) 2.181 4.291 ( 2.121 0.445 -0.311) 2.189 4.328 ( -1.836 -0.211 -0.253) 1.865 4.829 ( -0.275 -0.046 0.295) 0.405 4.841 ( -0.537 -0.002 -0.358) 0.646 4.926 ( 0.636 -0.591 0.080) 0.872 4.929 ( 0.317 -0.365 0.029) 0.484 5.040 ( 1.590 0.631 0.131) 1.716 5.076 ( -1.648 0.571 -0.195) 1.755 9.332 ( 0.672 0.117 -0.076) 0.686 9.345 ( -0.505 -0.116 -0.222) 0.564 10.052 ( 0.185 -0.382 0.550) 0.694 10.071 ( -0.205 -0.086 -0.601) 0.640 10.453 ( 0.463 -0.276 0.043) 0.541 10.470 ( -0.524 -0.911 -0.396) 1.123 10.608 ( 1.005 1.829 2.050) 2.925 10.682 ( -0.765 1.885 -1.901) 2.784 ======================= Grid point 191 (93/115) ======================= q-point: (-0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 2.753 6.879 2.986) 7.988 0.736 ( -0.374 5.686 0.688) 5.740 0.800 ( -0.058 5.991 -0.115) 5.992 0.841 ( -1.263 3.627 -3.081) 4.923 1.142 ( 0.054 -2.883 3.382) 4.444 1.185 ( -1.609 -0.444 -0.649) 1.791 1.273 ( 0.460 -3.465 0.359) 3.513 1.292 ( 0.530 -4.860 -1.395) 5.084 1.456 ( -2.007 -1.004 0.618) 2.328 1.495 ( 3.146 -0.256 -2.430) 3.984 1.647 ( 4.098 -3.796 -0.707) 5.630 1.662 ( -4.566 -2.567 -2.103) 5.644 1.968 ( -1.503 1.852 1.339) 2.736 1.988 ( 0.673 4.272 -0.502) 4.353 2.132 ( -1.519 -3.089 4.929) 6.012 2.233 ( 2.067 -2.042 -4.277) 5.171 2.608 ( -0.639 -2.606 3.172) 4.155 2.668 ( 0.608 -3.219 -2.535) 4.142 3.299 ( 1.360 1.891 0.822) 2.470 3.310 ( -1.495 1.170 -0.274) 1.918 4.296 ( 1.190 0.795 0.489) 1.512 4.315 ( -1.145 -0.228 -1.278) 1.731 4.831 ( 0.101 -0.161 0.442) 0.482 4.839 ( -0.163 -0.193 -0.353) 0.434 4.938 ( 0.308 -0.229 0.074) 0.391 4.939 ( -0.258 -0.404 -0.067) 0.484 5.041 ( 0.219 0.546 0.466) 0.751 5.051 ( -0.214 0.551 -0.499) 0.774 9.339 ( 0.501 -0.270 0.100) 0.577 9.344 ( -0.531 -0.375 -0.356) 0.741 10.061 ( 0.372 -0.349 0.338) 0.612 10.069 ( -0.504 -0.115 -0.418) 0.665 10.463 ( 0.403 -0.178 0.608) 0.751 10.480 ( -0.315 -0.670 -1.009) 1.251 10.591 ( 1.679 1.437 2.133) 3.072 10.635 ( -1.466 1.565 -1.991) 2.926 ======================= Grid point 192 (94/115) ======================= q-point: (-0.11 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -0.118 7.565 1.053) 7.639 0.633 ( 1.938 4.442 -2.908) 5.652 0.691 ( 0.370 5.024 1.063) 5.149 0.757 ( 2.512 5.132 -2.945) 6.428 1.175 ( -0.140 2.129 4.092) 4.615 1.234 ( 1.521 -3.887 1.696) 4.506 1.355 ( 0.490 -1.354 0.825) 1.659 1.390 ( -0.387 -7.132 0.314) 7.150 1.478 ( -1.975 -0.494 -1.354) 2.445 1.529 ( 0.123 -5.578 -2.287) 6.030 1.659 ( -2.420 -1.750 -0.790) 3.089 1.765 ( 6.371 -0.556 -2.799) 6.981 1.917 ( -3.519 -0.963 1.996) 4.159 1.964 ( 1.130 -0.814 1.244) 1.867 2.142 ( -4.904 -0.978 3.036) 5.850 2.279 ( 2.838 -1.021 -3.790) 4.844 2.609 ( -8.636 -3.231 1.193) 9.298 2.778 ( 7.533 -2.229 -0.491) 7.871 3.239 ( -2.628 2.856 -0.039) 3.881 3.279 ( 1.892 2.944 0.169) 3.504 4.284 ( -1.344 0.203 0.237) 1.380 4.316 ( 1.166 0.089 -0.852) 1.447 4.836 ( -0.173 -0.206 0.191) 0.330 4.848 ( 0.863 -0.545 -0.056) 1.022 4.930 ( -1.506 0.418 -0.046) 1.563 4.944 ( 0.024 -0.115 0.035) 0.122 5.029 ( -0.864 -0.023 -0.065) 0.867 5.052 ( 1.671 0.528 -0.020) 1.752 9.343 ( -0.996 -0.419 -0.145) 1.090 9.353 ( 0.508 -0.468 0.221) 0.725 10.063 ( -0.919 0.101 -0.075) 0.928 10.074 ( 0.459 -0.449 0.123) 0.654 10.467 ( -0.172 0.097 0.903) 0.925 10.487 ( -0.013 -0.444 -1.142) 1.226 10.592 ( -1.283 1.064 -1.891) 2.521 10.600 ( 3.168 0.225 1.667) 3.587 ======================= Grid point 196 (95/115) ======================= q-point: ( 0.33 0.33 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 7.012 -0.000 -1.229) 7.119 0.731 ( 7.263 -0.000 3.480) 8.054 0.879 ( 5.007 -0.000 -5.849) 7.700 0.914 ( 6.268 -0.000 9.359) 11.264 1.076 ( 2.214 -0.000 0.773) 2.346 1.186 ( -0.069 0.000 -5.549) 5.550 1.241 ( -4.669 0.000 -1.837) 5.017 1.458 ( -3.468 0.000 -6.794) 7.628 1.478 ( -1.374 0.000 -3.504) 3.764 1.538 ( 2.228 -0.000 2.567) 3.399 1.644 ( -11.542 0.000 8.460) 14.311 1.847 ( -1.746 0.000 -2.826) 3.322 1.977 ( 2.383 -0.000 -0.247) 2.395 2.060 ( -2.215 0.000 -0.148) 2.220 2.152 ( -1.155 0.000 1.964) 2.278 2.257 ( -1.998 0.000 -0.232) 2.011 2.482 ( 0.586 -0.000 -2.277) 2.351 2.768 ( -5.744 0.000 -0.027) 5.744 3.186 ( 2.536 -0.000 -0.533) 2.592 3.195 ( 0.255 -0.000 2.582) 2.594 4.282 ( 0.481 -0.000 0.687) 0.838 4.297 ( -0.074 0.000 0.106) 0.130 4.825 ( -0.216 0.000 -0.231) 0.316 4.860 ( -0.224 0.000 0.062) 0.233 4.912 ( -0.707 0.000 1.041) 1.259 4.920 ( -1.028 0.000 -0.692) 1.239 5.056 ( 1.473 -0.000 0.433) 1.535 5.087 ( 1.005 -0.000 -0.485) 1.116 9.320 ( 0.096 -0.000 -0.687) 0.694 9.347 ( -0.422 0.000 0.228) 0.480 10.017 ( -0.126 0.000 0.844) 0.853 10.072 ( -0.386 0.000 -1.243) 1.302 10.434 ( -0.525 0.000 0.745) 0.911 10.472 ( -1.493 0.000 0.723) 1.659 10.668 ( 2.605 -0.000 3.170) 4.103 10.790 ( 1.717 -0.000 -2.739) 3.233 ======================= Grid point 197 (96/115) ======================= q-point: ( 0.44 0.33 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 6.623 -0.954 -0.203) 6.694 0.802 ( 7.950 0.003 2.717) 8.401 0.903 ( 5.238 0.856 -5.306) 7.505 0.949 ( 4.594 2.173 3.871) 6.388 1.135 ( -9.343 -1.238 -2.246) 9.689 1.151 ( -1.884 -2.920 -0.367) 3.494 1.223 ( -0.697 -0.679 1.357) 1.670 1.413 ( -0.180 -0.872 -4.528) 4.615 1.497 ( -3.590 0.374 -0.834) 3.704 1.521 ( 3.459 1.027 -3.979) 5.371 1.608 ( -4.318 -2.967 7.903) 9.482 1.821 ( -3.681 -0.425 -2.853) 4.676 1.945 ( 0.751 4.553 0.807) 4.685 2.021 ( -1.872 2.071 -1.498) 3.168 2.122 ( 0.045 2.764 4.427) 5.220 2.246 ( -1.664 -0.315 -1.119) 2.030 2.487 ( 3.601 0.781 -1.110) 3.849 2.713 ( -6.516 -0.104 -0.769) 6.562 3.201 ( 1.298 -0.679 1.275) 1.942 3.230 ( 0.668 -1.807 -0.033) 1.927 4.280 ( 1.007 0.338 0.244) 1.089 4.310 ( -0.508 -0.878 0.249) 1.045 4.825 ( 0.043 -0.099 -0.057) 0.122 4.856 ( -0.581 0.065 -0.279) 0.648 4.906 ( -0.475 0.107 0.646) 0.809 4.914 ( -0.519 -0.170 -0.178) 0.574 5.064 ( 1.343 0.503 0.328) 1.471 5.095 ( 0.363 -0.143 -0.425) 0.576 9.326 ( 0.517 -0.307 -0.472) 0.765 9.344 ( -0.649 -0.111 0.317) 0.731 10.021 ( 0.098 -0.329 1.045) 1.100 10.068 ( -0.265 -0.182 -1.299) 1.338 10.433 ( -0.131 -0.106 0.661) 0.682 10.459 ( -1.184 0.151 0.439) 1.272 10.684 ( 1.741 0.969 3.143) 3.722 10.787 ( 1.047 1.078 -2.798) 3.176 ======================= Grid point 198 (97/115) ======================= q-point: ( 0.56 0.33 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 5.538 -0.979 0.601) 5.656 0.872 ( 4.692 0.549 1.272) 4.892 0.923 ( 5.128 2.481 -3.078) 6.475 0.936 ( 1.829 1.805 -0.459) 2.610 1.079 ( -6.985 -1.233 -1.434) 7.237 1.099 ( -4.411 -0.788 -2.054) 4.929 1.287 ( -1.658 -2.451 3.022) 4.229 1.405 ( -1.853 2.542 -3.309) 4.565 1.464 ( -1.599 -3.337 2.533) 4.484 1.533 ( 2.534 0.761 -4.290) 5.041 1.699 ( 1.231 -4.128 4.745) 6.409 1.754 ( -1.451 6.001 3.737) 7.217 1.863 ( -0.349 3.700 -0.165) 3.720 1.961 ( -2.353 -1.145 -5.652) 6.229 2.084 ( 1.005 2.689 6.290) 6.915 2.222 ( -1.553 0.958 -3.171) 3.658 2.516 ( 6.095 0.734 0.108) 6.140 2.654 ( -6.954 -0.189 -0.749) 6.997 3.241 ( 1.071 -2.047 0.722) 2.420 3.268 ( -0.043 -1.932 -0.685) 2.050 4.292 ( 1.619 -0.199 -0.063) 1.632 4.316 ( -1.216 -0.502 0.120) 1.321 4.828 ( 0.151 -0.043 0.132) 0.205 4.846 ( -0.767 0.166 -0.427) 0.893 4.907 ( 0.077 -0.319 0.522) 0.617 4.915 ( -0.065 -0.289 -0.186) 0.350 5.066 ( 1.343 0.595 0.254) 1.491 5.092 ( -0.658 0.269 -0.370) 0.801 9.334 ( 0.303 -0.119 0.096) 0.339 9.342 ( -0.294 -0.196 -0.087) 0.365 10.033 ( 0.210 -0.503 1.109) 1.235 10.068 ( -0.150 -0.187 -1.251) 1.274 10.438 ( 0.033 -0.382 0.410) 0.562 10.449 ( -0.626 -0.005 0.009) 0.626 10.677 ( 1.121 1.621 2.857) 3.471 10.759 ( 0.162 1.888 -2.679) 3.282 ======================= Grid point 199 (98/115) ======================= q-point: (-0.33 -0.67 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -2.092 3.083 2.551) 4.516 0.859 ( 0.570 0.550 1.112) 1.365 0.878 ( -0.472 1.203 -1.135) 1.720 0.934 ( 3.925 2.029 -4.217) 6.108 1.087 ( -2.116 -3.119 0.942) 3.885 1.126 ( 0.372 -3.036 -2.388) 3.881 1.284 ( -3.003 0.349 3.437) 4.578 1.358 ( 2.303 1.869 -3.208) 4.369 1.501 ( 0.162 1.269 0.400) 1.340 1.519 ( -1.456 1.998 -1.263) 2.776 1.596 ( 1.549 5.752 4.147) 7.258 1.680 ( -1.516 5.145 -3.184) 6.238 1.910 ( 1.038 -6.923 5.903) 9.157 2.025 ( -0.399 -5.574 -4.647) 7.268 2.057 ( 1.425 2.523 5.879) 6.555 2.173 ( -1.001 1.772 -4.806) 5.219 2.565 ( 1.877 0.045 1.458) 2.378 2.598 ( -1.633 -0.324 -1.604) 2.312 3.286 ( -1.456 -2.029 0.706) 2.595 3.302 ( 1.396 -1.468 -0.744) 2.158 4.306 ( -1.453 -0.266 0.205) 1.491 4.314 ( 1.607 -0.031 -0.544) 1.697 4.830 ( 0.235 0.059 0.307) 0.391 4.838 ( -0.353 0.057 -0.418) 0.550 4.916 ( -0.359 -0.603 0.383) 0.800 4.924 ( 0.491 -0.411 -0.273) 0.697 5.064 ( -0.045 0.582 0.507) 0.773 5.076 ( 0.002 0.629 -0.576) 0.852 9.335 ( -0.378 -0.050 0.311) 0.492 9.343 ( 0.367 0.131 -0.407) 0.563 10.046 ( 0.171 -0.455 0.944) 1.062 10.067 ( -0.067 -0.080 -1.042) 1.047 10.448 ( -0.504 -0.703 0.084) 0.869 10.451 ( 0.492 -0.363 -0.178) 0.637 10.657 ( 0.921 1.862 2.566) 3.302 10.711 ( -0.812 2.273 -2.506) 3.479 ======================= Grid point 200 (99/115) ======================= q-point: (-0.22 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -6.600 0.523 2.863) 7.213 0.812 ( -1.327 1.887 0.567) 2.375 0.850 ( 0.900 2.978 -0.905) 3.240 0.936 ( 5.433 2.024 -2.610) 6.358 1.131 ( -0.236 -2.263 2.238) 3.191 1.174 ( -1.770 -2.028 -2.374) 3.589 1.225 ( -1.952 5.081 1.607) 5.675 1.302 ( 2.962 2.728 -0.769) 4.100 1.420 ( -2.116 1.546 0.678) 2.708 1.522 ( 4.066 -0.503 -1.946) 4.536 1.578 ( -3.935 0.103 -2.201) 4.509 1.642 ( 4.669 -2.277 0.333) 5.205 2.009 ( -1.359 0.747 2.438) 2.890 2.034 ( -1.158 0.894 3.004) 3.341 2.084 ( 0.861 -1.559 1.368) 2.246 2.179 ( 2.252 -3.632 -4.784) 6.415 2.509 ( -9.009 -0.847 0.019) 9.049 2.681 ( 8.896 -1.896 -0.183) 9.098 3.288 ( -3.110 -0.434 0.341) 3.159 3.337 ( 1.858 -0.307 0.124) 1.887 4.290 ( -2.049 -0.005 -0.248) 2.064 4.329 ( 2.022 0.334 -0.328) 2.076 4.833 ( 0.573 0.003 0.402) 0.700 4.836 ( 0.076 -0.098 -0.331) 0.354 4.924 ( -0.717 -0.617 0.177) 0.963 4.933 ( -0.075 -0.297 -0.220) 0.377 5.041 ( -1.671 0.600 0.111) 1.779 5.075 ( 1.687 0.579 -0.120) 1.788 9.331 ( -0.687 -0.047 -0.051) 0.690 9.344 ( 0.558 0.071 -0.184) 0.592 10.057 ( 0.038 -0.402 0.512) 0.652 10.066 ( -0.036 0.043 -0.527) 0.530 10.457 ( -0.475 -0.721 -0.263) 0.903 10.466 ( 0.632 -0.501 -0.060) 0.809 10.638 ( 1.298 1.564 2.198) 2.994 10.654 ( -1.329 2.108 -2.254) 3.360 ======================= Grid point 201 (100/115) ======================= q-point: (-0.11 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -4.708 3.894 -0.868) 6.171 0.760 ( 0.641 4.204 -0.990) 4.366 0.780 ( 1.747 5.924 0.914) 6.243 0.901 ( 3.843 5.793 -0.244) 6.956 1.158 ( -0.816 -2.651 3.600) 4.545 1.173 ( 1.028 -1.225 0.289) 1.625 1.229 ( -3.015 -7.258 -0.874) 7.908 1.344 ( 3.969 -1.659 -1.638) 4.603 1.419 ( -1.816 -2.459 0.010) 3.057 1.518 ( -0.865 1.961 -3.750) 4.320 1.582 ( -0.363 -3.308 0.004) 3.328 1.776 ( 7.409 -4.385 0.237) 8.612 1.942 ( -1.664 4.548 1.954) 5.223 1.984 ( -1.334 1.817 0.284) 2.272 2.100 ( -3.156 0.031 3.363) 4.612 2.260 ( 1.898 -2.579 -4.400) 5.442 2.469 ( -8.216 -3.125 0.669) 8.816 2.799 ( 7.209 -2.336 -0.080) 7.578 3.251 ( -3.239 1.240 -0.075) 3.469 3.341 ( 1.450 1.585 0.595) 2.229 4.271 ( -1.633 0.130 -0.588) 1.740 4.337 ( 1.660 0.482 -0.001) 1.728 4.836 ( 0.324 0.088 0.016) 0.336 4.847 ( 1.033 -0.467 0.165) 1.146 4.920 ( -1.672 0.098 0.055) 1.676 4.934 ( -0.630 -0.392 -0.164) 0.760 5.022 ( -0.827 0.135 -0.015) 0.838 5.080 ( 1.673 0.576 -0.004) 1.769 9.327 ( -0.738 -0.259 -0.180) 0.802 9.350 ( 0.404 -0.246 0.049) 0.475 10.058 ( -0.537 0.092 -0.243) 0.596 10.069 ( 0.313 -0.344 0.398) 0.612 10.464 ( -0.486 -0.434 -0.369) 0.748 10.477 ( 0.294 -0.229 -0.029) 0.374 10.604 ( -0.982 1.494 -1.890) 2.602 10.637 ( 2.298 0.583 1.627) 2.875 ======================= Grid point 206 (101/115) ======================= q-point: ( 0.44 0.44 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 6.320 -0.000 1.064) 6.409 0.868 ( 4.445 -0.000 2.236) 4.976 0.939 ( 3.925 -0.000 -5.635) 6.867 0.980 ( -5.376 0.000 3.276) 6.295 1.074 ( -0.152 0.000 -0.777) 0.792 1.106 ( -0.987 0.000 1.093) 1.473 1.229 ( -0.194 0.000 2.753) 2.760 1.370 ( -4.060 0.000 -3.578) 5.411 1.492 ( 4.669 -0.000 -3.797) 6.018 1.508 ( -7.073 0.000 6.486) 9.597 1.601 ( 4.839 -0.000 -2.696) 5.540 1.746 ( -5.942 0.000 -6.944) 9.139 2.014 ( 1.682 -0.000 -0.070) 1.684 2.025 ( -1.824 0.000 0.955) 2.059 2.162 ( 0.909 -0.000 3.945) 4.049 2.227 ( -1.289 0.000 0.112) 1.294 2.526 ( 4.406 -0.000 -0.632) 4.451 2.654 ( -6.250 0.000 -1.547) 6.439 3.203 ( -0.366 0.000 2.315) 2.344 3.221 ( 1.478 -0.000 -0.544) 1.575 4.291 ( 0.198 -0.000 0.513) 0.550 4.298 ( 0.059 -0.000 0.040) 0.071 4.827 ( 0.411 -0.000 0.110) 0.425 4.849 ( -0.828 0.000 -0.485) 0.960 4.903 ( -0.648 0.000 0.898) 1.107 4.909 ( 0.162 -0.000 -0.366) 0.401 5.078 ( 0.698 -0.000 0.520) 0.870 5.097 ( 0.284 -0.000 -0.619) 0.681 9.328 ( 0.848 -0.000 -0.465) 0.967 9.336 ( -0.913 0.000 0.373) 0.986 10.022 ( 0.309 -0.000 1.142) 1.183 10.062 ( -0.215 0.000 -1.479) 1.494 10.435 ( 0.310 -0.000 0.745) 0.807 10.451 ( -1.030 0.000 0.539) 1.163 10.712 ( 0.913 -0.000 3.465) 3.584 10.800 ( 0.533 -0.000 -3.165) 3.210 ======================= Grid point 207 (102/115) ======================= q-point: (-0.44 -0.56 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 4.271 -0.504 1.811) 4.667 0.873 ( -4.149 -0.410 -0.647) 4.220 0.946 ( -7.791 -2.457 1.303) 8.273 0.989 ( 6.616 -0.751 -3.125) 7.355 1.034 ( 3.282 3.983 1.048) 5.266 1.077 ( -3.268 2.156 -2.602) 4.701 1.273 ( 3.202 -2.262 4.331) 5.842 1.365 ( -2.836 -3.124 -1.443) 4.459 1.416 ( -6.137 2.023 3.695) 7.444 1.579 ( 4.347 0.990 -8.558) 9.650 1.624 ( 2.407 -3.630 4.790) 6.474 1.744 ( -0.635 -3.649 -5.340) 6.499 1.951 ( -0.747 5.155 2.420) 5.744 1.999 ( -0.009 3.575 -1.704) 3.960 2.154 ( 1.309 2.267 4.510) 5.215 2.218 ( -0.971 0.182 -1.291) 1.626 2.570 ( 4.213 0.057 0.598) 4.255 2.597 ( -4.375 -0.111 -1.939) 4.787 3.212 ( -0.618 -1.124 1.825) 2.231 3.242 ( 0.797 -1.092 -0.983) 1.672 4.295 ( -0.289 -0.224 0.466) 0.593 4.302 ( 0.289 -0.353 -0.129) 0.474 4.832 ( 0.602 0.025 0.278) 0.663 4.840 ( -0.786 0.039 -0.500) 0.933 4.901 ( -0.417 -0.178 0.721) 0.852 4.913 ( 0.632 -0.118 -0.412) 0.763 5.081 ( 0.131 0.249 0.554) 0.621 5.094 ( -0.147 0.264 -0.644) 0.711 9.329 ( -0.827 -0.175 0.431) 0.948 9.339 ( 0.776 -0.292 -0.404) 0.922 10.031 ( 0.402 -0.277 1.172) 1.269 10.059 ( -0.149 -0.240 -1.555) 1.580 10.439 ( 0.203 0.120 0.746) 0.782 10.445 ( -0.262 -0.040 0.181) 0.321 10.715 ( 0.366 0.913 3.335) 3.477 10.784 ( -0.187 1.209 -3.210) 3.435 ======================= Grid point 208 (103/115) ======================= q-point: (-0.33 -0.56 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -7.071 0.381 0.207) 7.084 0.881 ( -3.487 -2.386 0.132) 4.227 0.893 ( -3.194 2.266 -1.263) 4.114 0.946 ( -3.403 2.872 -0.930) 4.549 1.064 ( 7.600 -0.078 0.682) 7.631 1.084 ( 2.910 -1.539 -1.563) 3.645 1.308 ( 0.005 0.964 5.179) 5.268 1.362 ( -0.332 -1.701 -3.518) 3.922 1.445 ( -0.807 -4.524 2.935) 5.452 1.543 ( 0.046 1.987 -4.634) 5.042 1.741 ( 0.816 2.717 3.540) 4.536 1.764 ( 2.112 0.679 1.806) 2.861 1.864 ( 0.732 2.763 2.007) 3.493 1.929 ( 1.043 -0.988 -5.544) 5.727 2.130 ( 1.413 2.457 4.881) 5.644 2.192 ( -0.284 1.342 -3.465) 3.727 2.528 ( -5.803 0.910 -0.911) 5.944 2.641 ( 6.876 -0.685 0.269) 6.915 3.235 ( -1.732 -1.752 0.915) 2.628 3.276 ( 0.884 -2.008 -1.002) 2.412 4.288 ( -1.624 -0.032 0.249) 1.644 4.322 ( 1.458 -0.682 -0.356) 1.649 4.833 ( -0.284 -0.005 -0.218) 0.358 4.838 ( 0.650 0.090 0.199) 0.686 4.904 ( -0.373 -0.346 0.498) 0.712 4.922 ( 0.643 -0.204 -0.479) 0.828 5.067 ( -1.422 0.673 0.213) 1.587 5.091 ( 0.693 0.204 -0.254) 0.765 9.328 ( -0.670 -0.268 0.417) 0.833 9.348 ( 0.553 -0.061 -0.347) 0.656 10.042 ( 0.253 -0.355 1.033) 1.121 10.062 ( 0.043 -0.299 -1.394) 1.427 10.438 ( -0.198 -0.124 0.449) 0.506 10.450 ( 0.690 -0.177 -0.078) 0.717 10.699 ( 0.185 1.438 2.953) 3.290 10.740 ( -1.187 2.123 -3.007) 3.867 ======================= Grid point 209 (104/115) ======================= q-point: (-0.22 -0.56 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -7.710 1.512 1.860) 8.074 0.812 ( -2.957 1.360 -0.475) 3.289 0.887 ( -4.377 -0.543 -2.672) 5.157 0.913 ( -1.582 -2.785 -0.956) 3.342 1.121 ( 4.821 0.469 1.598) 5.100 1.135 ( 1.706 -1.658 -0.843) 2.524 1.293 ( 1.236 1.696 2.922) 3.598 1.400 ( 2.466 2.568 -2.146) 4.157 1.477 ( -2.877 3.257 0.240) 4.353 1.506 ( 0.013 -2.070 0.486) 2.126 1.626 ( 0.969 5.863 -0.444) 5.960 1.674 ( 1.597 3.936 1.469) 4.494 1.951 ( 1.432 -4.343 2.775) 5.349 2.006 ( 0.479 -4.186 -2.221) 4.763 2.102 ( 0.927 2.143 2.119) 3.153 2.172 ( 2.680 0.406 -2.747) 3.859 2.443 ( -6.793 1.613 -1.089) 7.067 2.728 ( 7.718 -1.335 0.408) 7.843 3.244 ( -2.940 -1.238 0.504) 3.229 3.325 ( 0.964 -2.121 -0.448) 2.373 4.272 ( -1.821 -0.001 0.081) 1.823 4.345 ( 1.575 -0.306 -0.578) 1.706 4.834 ( 0.154 -0.201 -0.214) 0.332 4.843 ( 0.926 0.164 0.346) 1.002 4.908 ( -0.516 -0.405 0.368) 0.752 4.927 ( -0.131 -0.095 -0.513) 0.538 5.039 ( -1.480 0.697 0.081) 1.638 5.094 ( 0.846 0.160 -0.058) 0.863 9.326 ( -0.532 0.003 0.176) 0.560 9.350 ( 0.396 0.107 -0.209) 0.460 10.051 ( 0.003 -0.300 0.440) 0.533 10.065 ( 0.251 -0.129 -0.648) 0.706 10.442 ( -0.145 -0.384 0.178) 0.448 10.463 ( 0.849 -0.453 -0.230) 0.989 10.676 ( -1.314 2.026 -1.049) 2.633 10.680 ( -0.251 1.642 0.862) 1.872 ======================= Grid point 210 (105/115) ======================= q-point: (-0.11 -0.56 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -5.918 0.329 0.854) 5.989 0.788 ( -1.632 -0.457 0.133) 1.700 0.865 ( 0.272 0.777 0.490) 0.958 0.969 ( -1.004 -3.772 -1.839) 4.315 1.120 ( 0.191 2.131 -0.697) 2.250 1.171 ( 1.313 -0.456 2.322) 2.706 1.212 ( -0.364 6.680 -0.389) 6.701 1.354 ( 2.545 0.249 -1.490) 2.959 1.404 ( -0.035 2.360 0.645) 2.447 1.496 ( -3.534 -0.429 -1.103) 3.727 1.580 ( 2.270 1.038 -0.733) 2.601 1.755 ( 6.774 -4.596 1.202) 8.273 1.976 ( -1.875 0.972 -1.172) 2.416 2.025 ( -1.642 1.425 5.240) 5.673 2.092 ( -0.029 0.883 -0.943) 1.292 2.217 ( 2.211 -2.163 -3.483) 4.658 2.369 ( -4.949 -0.650 -0.075) 4.992 2.823 ( 6.093 -1.548 0.335) 6.296 3.231 ( -3.049 -0.250 0.303) 3.074 3.361 ( 0.696 -0.647 0.194) 0.969 4.258 ( -1.271 -0.056 -0.197) 1.287 4.357 ( 1.160 0.236 -0.429) 1.259 4.840 ( 0.280 -0.146 -0.088) 0.328 4.853 ( 1.428 -0.085 0.300) 1.462 4.907 ( -1.337 -0.017 0.406) 1.398 4.922 ( -0.700 -0.115 -0.575) 0.913 5.019 ( -0.624 0.301 0.022) 0.693 5.099 ( 0.777 0.177 0.001) 0.797 9.320 ( -0.438 0.079 -0.067) 0.450 9.352 ( 0.349 0.035 -0.103) 0.365 10.054 ( -0.182 -0.088 -0.211) 0.292 10.069 ( 0.305 -0.083 0.246) 0.401 10.449 ( -0.274 -0.460 -0.244) 0.588 10.478 ( 0.643 -0.280 -0.058) 0.703 10.618 ( -1.663 1.546 -1.765) 2.876 10.667 ( 0.924 0.728 1.499) 1.906 ======================= Grid point 216 (106/115) ======================= q-point: (-0.44 -0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -7.899 0.000 -0.910) 7.952 0.830 ( -7.912 0.000 4.209) 8.962 0.897 ( 1.709 -0.000 0.192) 1.719 1.033 ( 6.255 -0.000 -1.691) 6.480 1.074 ( -1.429 0.000 -0.960) 1.721 1.113 ( 1.474 -0.000 -0.267) 1.498 1.267 ( 1.542 -0.000 4.132) 4.411 1.308 ( -0.446 0.000 0.094) 0.456 1.383 ( -8.663 0.000 0.833) 8.703 1.602 ( 6.780 -0.000 4.969) 8.406 1.648 ( -1.449 0.000 -5.803) 5.981 1.703 ( 8.634 -0.000 -8.723) 12.273 1.997 ( -1.956 0.000 1.530) 2.483 2.037 ( 1.069 -0.000 -0.042) 1.070 2.199 ( 1.630 -0.000 2.624) 3.089 2.208 ( -1.017 0.000 0.023) 1.017 2.543 ( -4.910 0.000 -2.397) 5.464 2.624 ( 6.106 -0.000 1.190) 6.220 3.197 ( -1.208 0.000 1.828) 2.191 3.236 ( 0.490 -0.000 -0.813) 0.949 4.293 ( -0.207 0.000 0.520) 0.559 4.297 ( -0.185 0.000 -0.021) 0.186 4.832 ( -0.707 0.000 -0.420) 0.823 4.840 ( 0.848 -0.000 0.404) 0.940 4.898 ( -0.098 0.000 0.648) 0.655 4.919 ( 0.918 -0.000 -0.560) 1.076 5.084 ( -0.279 0.000 0.603) 0.665 5.091 ( -0.695 0.000 -0.670) 0.966 9.320 ( -0.868 0.000 0.251) 0.904 9.343 ( 0.803 -0.000 -0.260) 0.844 10.034 ( 0.543 -0.000 1.093) 1.220 10.052 ( -0.158 0.000 -1.692) 1.699 10.440 ( -0.363 0.000 0.277) 0.457 10.449 ( 0.915 -0.000 0.766) 1.193 10.730 ( -0.262 0.000 3.445) 3.455 10.786 ( -0.700 0.000 -3.519) 3.588 ======================= Grid point 217 (107/115) ======================= q-point: (-0.33 -0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -8.462 -1.161 -0.836) 8.582 0.763 ( -9.954 -0.706 3.947) 10.731 0.894 ( -1.998 0.552 -1.877) 2.797 1.008 ( -1.099 4.474 -1.760) 4.932 1.101 ( 3.754 -1.425 1.594) 4.321 1.135 ( 3.071 -0.598 0.624) 3.190 1.280 ( -1.121 -2.704 -2.286) 3.714 1.308 ( -3.883 0.657 3.762) 5.447 1.375 ( 1.937 -3.532 3.387) 5.263 1.596 ( 1.399 3.239 -5.643) 6.655 1.724 ( 5.946 -4.157 5.561) 9.141 1.790 ( 6.792 -1.525 -7.945) 10.563 1.940 ( -1.221 3.874 2.039) 4.545 2.003 ( 0.905 4.397 -0.380) 4.506 2.181 ( -0.653 1.608 1.468) 2.273 2.211 ( 1.400 0.791 0.058) 1.609 2.497 ( -3.763 0.487 -2.191) 4.381 2.689 ( 6.465 -0.576 1.436) 6.647 3.196 ( -1.835 -0.886 1.237) 2.383 3.247 ( 0.173 -1.143 -1.019) 1.541 4.280 ( -1.078 0.495 0.295) 1.223 4.313 ( 0.608 -1.138 -0.023) 1.291 4.828 ( -0.344 -0.102 -0.268) 0.448 4.848 ( 0.864 0.057 0.424) 0.964 4.901 ( 0.211 -0.030 0.551) 0.591 4.926 ( 0.820 0.016 -0.700) 1.079 5.068 ( -1.303 0.757 0.046) 1.508 5.090 ( -0.348 -0.368 -0.085) 0.514 9.317 ( -0.548 -0.319 0.288) 0.696 9.350 ( 0.470 -0.136 -0.230) 0.541 10.042 ( 0.325 -0.096 0.652) 0.735 10.053 ( 0.150 -0.409 -1.324) 1.394 10.438 ( 0.026 0.061 0.276) 0.284 10.459 ( 1.052 0.113 0.503) 1.172 10.724 ( -0.580 0.748 3.176) 3.314 10.756 ( -1.677 1.438 -3.535) 4.169 ======================= Grid point 218 (108/115) ======================= q-point: (-0.22 -0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -8.539 -0.094 1.413) 8.655 0.722 ( -9.237 -4.195 0.229) 10.148 0.833 ( -4.001 2.820 -2.966) 5.723 0.908 ( -2.980 2.012 -1.358) 3.843 1.143 ( 2.928 0.301 2.863) 4.106 1.196 ( 5.307 -1.589 -0.330) 5.549 1.287 ( -2.655 -0.481 6.106) 6.675 1.382 ( 2.856 -5.291 -2.835) 6.647 1.451 ( -0.727 -2.685 2.374) 3.657 1.529 ( 1.251 3.574 -3.116) 4.904 1.758 ( 0.204 6.437 1.017) 6.520 1.793 ( -0.113 5.011 0.580) 5.046 1.926 ( 4.991 -1.429 -1.786) 5.490 1.969 ( 5.125 -0.937 0.049) 5.210 2.140 ( -1.163 1.723 0.437) 2.124 2.209 ( 2.376 1.101 0.067) 2.620 2.435 ( -3.449 2.324 -1.908) 4.576 2.768 ( 6.488 -1.261 1.107) 6.702 3.197 ( -2.648 -1.105 0.536) 2.919 3.282 ( 0.130 -2.494 -0.822) 2.629 4.260 ( -1.381 0.334 0.211) 1.436 4.343 ( 1.076 -1.050 -0.517) 1.590 4.829 ( 0.028 -0.266 -0.125) 0.295 4.855 ( 0.965 0.068 0.338) 1.025 4.904 ( 0.238 0.027 0.554) 0.603 4.927 ( 0.034 0.241 -0.771) 0.809 5.041 ( -1.233 0.756 -0.009) 1.447 5.095 ( -0.253 -0.370 0.002) 0.448 9.321 ( -0.162 -0.273 0.314) 0.446 9.354 ( 0.213 -0.016 -0.152) 0.263 10.047 ( 0.096 -0.231 -0.120) 0.277 10.063 ( 0.468 -0.361 -0.398) 0.712 10.440 ( 0.279 -0.063 0.423) 0.511 10.467 ( 1.080 0.017 -0.069) 1.083 10.692 ( -2.843 2.164 -2.914) 4.611 10.706 ( -0.675 1.075 2.416) 2.729 ======================= Grid point 219 (109/115) ======================= q-point: (-0.11 -0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -6.069 0.221 1.457) 6.245 0.751 ( -5.152 -1.359 -0.831) 5.393 0.756 ( -5.158 -5.541 -1.328) 7.686 0.891 ( -1.528 -1.966 -0.649) 2.573 1.168 ( 1.465 -0.296 2.259) 2.709 1.228 ( 5.860 4.173 -0.498) 7.211 1.320 ( 1.012 -1.150 2.107) 2.605 1.393 ( -4.716 3.442 1.341) 5.990 1.423 ( -0.883 0.991 -0.940) 1.626 1.514 ( 0.925 4.512 -1.483) 4.838 1.649 ( 1.127 4.618 0.127) 4.755 1.729 ( 3.271 -2.787 2.371) 4.908 1.980 ( 1.922 0.011 -1.580) 2.489 2.013 ( -0.238 0.547 -1.085) 1.238 2.125 ( 1.410 0.373 1.301) 1.955 2.214 ( 1.291 0.273 -1.911) 2.322 2.361 ( -0.227 2.087 -0.286) 2.119 2.847 ( 4.545 -1.123 0.780) 4.746 3.193 ( -2.414 -1.033 0.453) 2.664 3.332 ( -0.034 -2.500 -0.404) 2.532 4.247 ( -0.898 -0.032 0.111) 0.905 4.364 ( 0.710 -0.312 -0.860) 1.158 4.836 ( -0.001 -0.330 0.033) 0.332 4.866 ( 1.510 -0.061 0.154) 1.519 4.901 ( -0.923 0.373 0.583) 1.154 4.918 ( -0.042 0.216 -0.674) 0.709 5.022 ( -0.409 0.420 -0.051) 0.588 5.099 ( -0.338 -0.329 0.021) 0.472 9.321 ( -0.038 0.198 0.083) 0.218 9.356 ( 0.304 0.027 -0.050) 0.309 10.051 ( 0.116 -0.147 -0.314) 0.365 10.071 ( 0.416 -0.115 0.079) 0.439 10.445 ( 0.242 -0.015 0.389) 0.458 10.478 ( 0.917 -0.279 -0.421) 1.047 10.623 ( -2.970 1.510 -1.842) 3.808 10.686 ( -0.480 0.757 1.465) 1.718 ======================= Grid point 226 (110/115) ======================= q-point: (-0.33 -0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -9.012 0.000 0.257) 9.015 0.686 ( -8.903 0.000 5.625) 10.531 0.873 ( -3.395 0.000 -3.150) 4.631 1.033 ( -9.261 0.000 7.190) 11.724 1.088 ( 1.734 -0.000 -0.574) 1.827 1.113 ( -0.181 0.000 -7.274) 7.276 1.232 ( -1.277 0.000 -2.224) 2.565 1.313 ( 2.071 -0.000 5.953) 6.303 1.410 ( 6.697 -0.000 3.322) 7.476 1.631 ( 1.402 -0.000 -6.080) 6.240 1.744 ( 5.703 -0.000 6.017) 8.290 1.839 ( 9.802 -0.000 -9.308) 13.518 1.962 ( -2.468 0.000 1.495) 2.886 2.056 ( 1.117 -0.000 0.369) 1.177 2.188 ( -1.072 0.000 -0.318) 1.118 2.238 ( 1.861 -0.000 1.359) 2.304 2.473 ( -1.438 0.000 -2.008) 2.470 2.745 ( 6.319 -0.000 2.073) 6.651 3.171 ( -2.368 0.000 1.143) 2.629 3.234 ( -0.302 0.000 -1.085) 1.126 4.291 ( -0.084 0.000 0.719) 0.723 4.291 ( -0.382 0.000 -0.149) 0.410 4.824 ( -0.094 0.000 -0.106) 0.142 4.856 ( 0.732 -0.000 0.347) 0.811 4.906 ( 0.739 -0.000 0.605) 0.955 4.933 ( 0.789 -0.000 -0.859) 1.167 5.068 ( -1.488 0.000 -0.696) 1.643 5.075 ( -0.839 0.000 0.617) 1.041 9.310 ( -0.131 0.000 0.160) 0.207 9.351 ( 0.165 -0.000 -0.122) 0.205 10.044 ( -0.015 0.000 -1.710) 1.710 10.049 ( 0.660 -0.000 0.893) 1.110 10.441 ( 0.333 -0.000 0.117) 0.353 10.472 ( 1.211 -0.000 0.840) 1.474 10.729 ( -1.114 0.000 3.099) 3.293 10.746 ( -2.414 0.000 -4.043) 4.709 ======================= Grid point 227 (111/115) ======================= q-point: (-0.22 -0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -8.998 -1.459 0.693) 9.142 0.606 ( -9.065 0.488 5.922) 10.839 0.822 ( -3.854 0.728 -3.530) 5.277 0.944 ( -4.849 5.624 -5.430) 9.199 1.047 ( -7.916 -6.682 6.939) 12.469 1.217 ( -1.096 -3.076 -2.273) 3.979 1.234 ( 5.544 -2.346 1.901) 6.313 1.379 ( 4.004 -2.033 3.866) 5.926 1.434 ( 3.344 2.367 2.260) 4.679 1.602 ( 1.717 3.176 -4.921) 6.104 1.822 ( 1.311 -0.744 3.729) 4.022 1.875 ( 2.674 3.308 -3.924) 5.787 1.953 ( 5.490 -0.638 -3.709) 6.656 2.040 ( 3.163 2.282 1.685) 4.249 2.159 ( -1.423 1.717 -0.420) 2.270 2.249 ( 1.888 0.863 1.165) 2.380 2.454 ( 0.275 1.528 -1.516) 2.170 2.808 ( 5.676 -0.529 1.790) 5.975 3.156 ( -2.917 -0.723 0.649) 3.075 3.240 ( -0.530 -1.385 -1.104) 1.848 4.264 ( -0.687 1.060 0.375) 1.317 4.324 ( 0.714 -1.699 -0.167) 1.851 4.826 ( 0.181 -0.143 0.028) 0.232 4.863 ( 0.739 -0.056 0.167) 0.760 4.913 ( 0.696 0.221 0.694) 1.008 4.933 ( 0.222 0.363 -0.892) 0.988 5.044 ( -1.187 0.665 -0.296) 1.393 5.078 ( -0.945 -0.698 0.162) 1.186 9.316 ( 0.414 -0.350 0.284) 0.612 9.353 ( -0.047 -0.153 -0.062) 0.171 10.043 ( 0.222 -0.167 -1.137) 1.170 10.061 ( 0.684 -0.344 0.443) 0.885 10.445 ( 0.550 0.036 0.247) 0.604 10.482 ( 1.276 0.275 0.584) 1.430 10.694 ( -3.788 1.661 -3.828) 5.636 10.717 ( -1.473 0.593 2.527) 2.985 ======================= Grid point 228 (112/115) ======================= q-point: (-0.11 -0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -6.777 -1.818 1.946) 7.281 0.571 ( -7.691 -4.426 3.324) 9.476 0.746 ( -3.879 3.206 -4.924) 7.041 0.835 ( -3.596 -0.756 -2.768) 4.600 1.146 ( -4.804 -7.011 6.511) 10.706 1.232 ( 0.654 -0.786 3.181) 3.341 1.337 ( 4.241 -0.805 -0.240) 4.324 1.400 ( -0.528 2.665 0.007) 2.717 1.469 ( 3.673 -1.166 0.107) 3.855 1.558 ( 1.849 0.756 -1.403) 2.441 1.750 ( -1.749 5.130 1.399) 5.597 1.780 ( -0.740 6.566 -0.780) 6.653 2.016 ( 6.507 0.405 -4.620) 7.990 2.055 ( 1.142 2.557 1.389) 3.126 2.127 ( 0.850 -0.868 -0.935) 1.533 2.239 ( 0.580 1.615 0.374) 1.756 2.423 ( 3.480 2.427 0.009) 4.243 2.867 ( 3.278 -0.618 1.257) 3.564 3.151 ( -2.124 -1.355 0.389) 2.550 3.274 ( -0.678 -2.813 -0.867) 3.021 4.245 ( -0.364 0.452 0.417) 0.715 4.356 ( 0.629 -0.899 -1.045) 1.515 4.831 ( 0.062 -0.170 0.113) 0.213 4.876 ( 1.291 -0.325 0.015) 1.331 4.904 ( -1.028 0.808 0.254) 1.332 4.927 ( 0.775 0.342 -0.247) 0.883 5.026 ( -0.324 0.386 -0.230) 0.554 5.082 ( -1.071 -0.655 0.042) 1.256 9.326 ( 0.557 0.012 0.130) 0.572 9.357 ( 0.264 -0.212 0.148) 0.370 10.049 ( 0.454 -0.241 -0.752) 0.911 10.073 ( 0.611 -0.197 0.303) 0.710 10.450 ( 0.549 0.036 0.555) 0.782 10.488 ( 1.245 0.325 -0.131) 1.293 10.615 ( -4.470 1.540 -2.283) 5.250 10.692 ( -1.673 0.706 1.436) 2.315 ======================= Grid point 236 (113/115) ======================= q-point: (-0.22 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -9.407 0.000 2.079) 9.634 0.563 ( -7.074 0.000 7.722) 10.472 0.789 ( -3.961 0.000 -4.347) 5.881 0.877 ( -10.586 0.000 11.663) 15.751 0.998 ( -4.991 0.000 -11.355) 12.403 1.094 ( 0.103 -0.000 -4.647) 4.649 1.313 ( 5.897 -0.000 4.305) 7.301 1.376 ( 1.432 -0.000 7.344) 7.482 1.495 ( 0.883 -0.000 -0.850) 1.226 1.672 ( 6.117 -0.000 -6.005) 8.572 1.817 ( 0.073 -0.000 3.077) 3.078 1.900 ( -2.861 0.000 0.131) 2.864 2.009 ( 10.196 -0.000 -5.903) 11.782 2.086 ( 1.958 -0.000 0.853) 2.135 2.170 ( -0.568 0.000 -0.688) 0.892 2.276 ( 1.721 -0.000 1.257) 2.131 2.488 ( 3.385 -0.000 0.229) 3.393 2.853 ( 4.408 -0.000 1.265) 4.586 3.120 ( -3.440 0.000 0.715) 3.513 3.218 ( -0.964 0.000 -1.307) 1.624 4.285 ( -0.145 0.000 -0.208) 0.254 4.300 ( 0.914 -0.000 0.723) 1.165 4.828 ( 0.561 -0.000 0.188) 0.591 4.869 ( 0.607 -0.000 -0.068) 0.611 4.923 ( 0.458 -0.000 0.662) 0.805 4.936 ( -0.152 0.000 -0.814) 0.828 5.038 ( -1.297 0.000 -0.587) 1.424 5.063 ( -0.640 0.000 0.307) 0.710 9.319 ( 1.013 -0.000 0.303) 1.058 9.349 ( -0.301 0.000 0.004) 0.301 10.041 ( 0.394 -0.000 -1.420) 1.474 10.066 ( 0.863 -0.000 0.818) 1.190 10.451 ( 0.720 -0.000 0.235) 0.757 10.498 ( 1.300 -0.000 0.996) 1.638 10.665 ( -4.723 0.000 -4.485) 6.514 10.711 ( -2.090 0.000 2.220) 3.049 ======================= Grid point 237 (114/115) ======================= q-point: (-0.11 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( -7.212 -2.478 3.964) 8.594 0.491 ( -6.303 1.386 8.780) 10.896 0.744 ( -2.993 0.010 -4.757) 5.621 0.818 ( -6.160 3.845 -5.802) 9.295 0.944 ( -5.694 -7.104 7.421) 11.746 1.178 ( -0.935 -6.181 -6.784) 9.225 1.353 ( 4.274 0.725 7.149) 8.361 1.422 ( 0.090 -0.943 3.082) 3.225 1.486 ( 1.771 -0.152 -0.697) 1.909 1.646 ( 4.821 5.300 -3.244) 7.865 1.800 ( -4.057 2.464 3.700) 6.019 1.867 ( -1.061 1.906 -3.871) 4.444 2.088 ( 8.615 0.374 -3.482) 9.300 2.103 ( 2.308 0.231 0.467) 2.366 2.136 ( -0.099 2.659 -1.838) 3.234 2.278 ( 0.525 1.478 1.569) 2.218 2.508 ( 5.578 1.805 1.274) 6.000 2.885 ( 1.397 -0.102 0.352) 1.444 3.106 ( -2.165 -1.355 0.982) 2.736 3.220 ( -1.164 -1.595 -1.299) 2.363 4.261 ( 0.257 1.281 0.670) 1.469 4.338 ( 0.893 -1.521 -0.905) 1.982 4.833 ( 0.588 0.147 0.215) 0.643 4.878 ( 0.901 -0.412 -0.163) 1.004 4.912 ( -1.056 0.918 0.013) 1.400 4.935 ( 0.191 -0.136 -0.032) 0.237 5.027 ( -0.395 0.116 -0.323) 0.523 5.062 ( -0.751 -0.397 -0.020) 0.850 9.332 ( 1.069 -0.096 0.105) 1.079 9.352 ( 0.137 -0.524 0.229) 0.588 10.048 ( 0.747 -0.319 -1.092) 1.361 10.077 ( 0.764 -0.138 0.597) 0.980 10.458 ( 0.694 0.085 0.464) 0.840 10.509 ( 1.433 0.337 0.830) 1.690 10.594 ( -5.369 1.497 -3.138) 6.396 10.687 ( -2.579 0.495 1.296) 2.929 ======================= Grid point 246 (115/115) ======================= q-point: (-0.11 -0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( -4.311 0.000 7.354) 8.525 0.498 ( -3.656 0.000 10.508) 11.125 0.702 ( -3.524 0.000 -6.430) 7.332 0.749 ( -8.313 0.000 11.074) 13.847 0.892 ( -2.408 0.000 -8.090) 8.441 1.067 ( 0.095 -0.000 -9.264) 9.264 1.401 ( -1.626 0.000 6.938) 7.126 1.436 ( 4.967 -0.000 3.971) 6.359 1.486 ( 1.247 -0.000 -0.716) 1.438 1.765 ( 5.428 -0.000 -5.448) 7.690 1.785 ( -3.765 0.000 2.574) 4.561 1.833 ( -4.246 0.000 -2.325) 4.841 2.128 ( 2.047 -0.000 0.423) 2.090 2.142 ( 1.652 -0.000 1.342) 2.128 2.198 ( 7.786 -0.000 -5.208) 9.367 2.302 ( -0.021 0.000 1.825) 1.825 2.581 ( 5.832 -0.000 2.527) 6.356 2.880 ( -2.259 0.000 -2.004) 3.020 3.078 ( -0.709 0.000 2.312) 2.418 3.190 ( -1.467 0.000 -1.562) 2.143 4.287 ( 0.458 -0.000 0.089) 0.467 4.322 ( 0.899 -0.000 -0.405) 0.986 4.845 ( 1.110 -0.000 0.373) 1.171 4.879 ( 0.653 -0.000 -0.427) 0.780 4.917 ( -1.228 0.000 0.359) 1.279 4.922 ( -0.999 0.000 -0.387) 1.072 5.026 ( 0.108 -0.000 -0.076) 0.132 5.055 ( -0.327 0.000 -0.299) 0.443 9.343 ( 1.223 -0.000 0.088) 1.226 9.344 ( -0.093 0.000 0.152) 0.178 10.050 ( 1.008 -0.000 -0.889) 1.344 10.082 ( 0.398 -0.000 0.369) 0.542 10.466 ( 0.733 -0.000 0.531) 0.905 10.520 ( -0.615 0.000 1.295) 1.433 10.566 ( -2.370 0.000 -2.771) 3.647 10.668 ( -3.221 0.000 0.817) 3.323 =================== 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 3/14580 10.0 15.510 10.309 9.735 -0.000 1.174 -0.000 3/14580 20.0 3.994 2.716 2.773 -0.000 0.102 -0.000 3/14580 30.0 2.155 1.489 1.558 -0.000 0.013 -0.000 3/14580 40.0 1.486 1.034 1.089 -0.000 -0.004 -0.000 3/14580 50.0 1.142 0.797 0.840 -0.000 -0.007 -0.000 3/14580 60.0 0.931 0.651 0.686 -0.000 -0.008 -0.000 3/14580 70.0 0.787 0.551 0.580 -0.000 -0.007 -0.000 3/14580 80.0 0.683 0.478 0.504 -0.000 -0.007 -0.000 3/14580 90.0 0.604 0.423 0.445 -0.000 -0.006 -0.000 3/14580 100.0 0.542 0.379 0.399 -0.000 -0.005 -0.000 3/14580 110.0 0.492 0.344 0.362 -0.000 -0.005 -0.000 3/14580 120.0 0.451 0.315 0.331 -0.000 -0.004 -0.000 3/14580 130.0 0.416 0.290 0.306 -0.000 -0.004 -0.000 3/14580 140.0 0.386 0.269 0.284 -0.000 -0.003 -0.000 3/14580 150.0 0.360 0.251 0.265 -0.000 -0.003 -0.000 3/14580 160.0 0.338 0.236 0.248 -0.000 -0.003 -0.000 3/14580 170.0 0.319 0.222 0.234 -0.000 -0.003 -0.000 3/14580 180.0 0.301 0.210 0.221 -0.000 -0.002 -0.000 3/14580 190.0 0.286 0.199 0.209 -0.000 -0.002 -0.000 3/14580 200.0 0.272 0.189 0.199 -0.000 -0.002 -0.000 3/14580 210.0 0.259 0.180 0.190 -0.000 -0.002 -0.000 3/14580 220.0 0.247 0.172 0.181 -0.000 -0.002 -0.000 3/14580 230.0 0.237 0.164 0.173 -0.000 -0.001 -0.000 3/14580 240.0 0.227 0.158 0.166 -0.000 -0.001 -0.000 3/14580 250.0 0.218 0.151 0.160 -0.000 -0.001 -0.000 3/14580 260.0 0.210 0.146 0.154 -0.000 -0.001 -0.000 3/14580 270.0 0.203 0.140 0.148 -0.000 -0.001 -0.000 3/14580 280.0 0.196 0.135 0.143 -0.000 -0.001 -0.000 3/14580 290.0 0.189 0.131 0.138 -0.000 -0.001 -0.000 3/14580 300.0 0.183 0.127 0.134 -0.000 -0.001 -0.000 3/14580 310.0 0.177 0.123 0.130 -0.000 -0.001 -0.000 3/14580 320.0 0.172 0.119 0.126 -0.000 -0.001 -0.000 3/14580 330.0 0.167 0.115 0.122 -0.000 -0.001 -0.000 3/14580 340.0 0.162 0.112 0.118 -0.000 -0.000 -0.000 3/14580 350.0 0.158 0.109 0.115 -0.000 -0.000 -0.000 3/14580 360.0 0.153 0.106 0.112 -0.000 -0.000 -0.000 3/14580 370.0 0.149 0.103 0.109 -0.000 -0.000 -0.000 3/14580 380.0 0.145 0.100 0.106 -0.000 -0.000 -0.000 3/14580 390.0 0.142 0.098 0.104 -0.000 -0.000 -0.000 3/14580 400.0 0.138 0.095 0.101 -0.000 -0.000 -0.000 3/14580 410.0 0.135 0.093 0.099 -0.000 -0.000 -0.000 3/14580 420.0 0.132 0.091 0.096 -0.000 -0.000 -0.000 3/14580 430.0 0.129 0.089 0.094 -0.000 -0.000 -0.000 3/14580 440.0 0.126 0.087 0.092 -0.000 -0.000 -0.000 3/14580 450.0 0.124 0.085 0.090 -0.000 -0.000 -0.000 3/14580 460.0 0.121 0.083 0.088 -0.000 -0.000 -0.000 3/14580 470.0 0.118 0.082 0.086 -0.000 -0.000 -0.000 3/14580 480.0 0.116 0.080 0.085 -0.000 0.000 -0.000 3/14580 490.0 0.114 0.078 0.083 -0.000 0.000 -0.000 3/14580 500.0 0.112 0.077 0.081 -0.000 0.000 -0.000 3/14580 510.0 0.109 0.075 0.080 -0.000 0.000 -0.000 3/14580 520.0 0.107 0.074 0.078 -0.000 0.000 -0.000 3/14580 530.0 0.105 0.072 0.077 -0.000 0.000 -0.000 3/14580 540.0 0.104 0.071 0.075 -0.000 0.000 -0.000 3/14580 550.0 0.102 0.070 0.074 -0.000 0.000 -0.000 3/14580 560.0 0.100 0.069 0.073 -0.000 0.000 -0.000 3/14580 570.0 0.098 0.067 0.072 -0.000 0.000 -0.000 3/14580 580.0 0.097 0.066 0.070 -0.000 0.000 -0.000 3/14580 590.0 0.095 0.065 0.069 -0.000 0.000 -0.000 3/14580 600.0 0.094 0.064 0.068 -0.000 0.000 -0.000 3/14580 610.0 0.092 0.063 0.067 -0.000 0.000 -0.000 3/14580 620.0 0.091 0.062 0.066 -0.000 0.000 -0.000 3/14580 630.0 0.089 0.061 0.065 -0.000 0.000 -0.000 3/14580 640.0 0.088 0.060 0.064 -0.000 0.000 -0.000 3/14580 650.0 0.087 0.059 0.063 -0.000 0.000 -0.000 3/14580 660.0 0.085 0.058 0.062 -0.000 0.000 -0.000 3/14580 670.0 0.084 0.058 0.061 -0.000 0.000 -0.000 3/14580 680.0 0.083 0.057 0.060 -0.000 0.000 -0.000 3/14580 690.0 0.082 0.056 0.059 -0.000 0.000 -0.000 3/14580 700.0 0.081 0.055 0.059 -0.000 0.000 -0.000 3/14580 710.0 0.080 0.054 0.058 -0.000 0.000 -0.000 3/14580 720.0 0.078 0.054 0.057 -0.000 0.000 -0.000 3/14580 730.0 0.077 0.053 0.056 -0.000 0.000 -0.000 3/14580 740.0 0.076 0.052 0.056 -0.000 0.000 -0.000 3/14580 750.0 0.075 0.052 0.055 -0.000 0.000 -0.000 3/14580 760.0 0.074 0.051 0.054 -0.000 0.000 -0.000 3/14580 770.0 0.074 0.050 0.053 -0.000 0.000 -0.000 3/14580 780.0 0.073 0.050 0.053 -0.000 0.000 -0.000 3/14580 790.0 0.072 0.049 0.052 -0.000 0.000 -0.000 3/14580 800.0 0.071 0.048 0.052 -0.000 0.000 -0.000 3/14580 810.0 0.070 0.048 0.051 -0.000 0.000 -0.000 3/14580 820.0 0.069 0.047 0.050 -0.000 0.000 -0.000 3/14580 830.0 0.068 0.047 0.050 -0.000 0.000 -0.000 3/14580 840.0 0.068 0.046 0.049 -0.000 0.000 -0.000 3/14580 850.0 0.067 0.046 0.049 -0.000 0.000 -0.000 3/14580 860.0 0.066 0.045 0.048 -0.000 0.000 -0.000 3/14580 870.0 0.065 0.045 0.047 -0.000 0.000 -0.000 3/14580 880.0 0.065 0.044 0.047 -0.000 0.000 -0.000 3/14580 890.0 0.064 0.044 0.046 -0.000 0.000 -0.000 3/14580 900.0 0.063 0.043 0.046 -0.000 0.000 -0.000 3/14580 910.0 0.063 0.043 0.045 -0.000 0.000 -0.000 3/14580 920.0 0.062 0.042 0.045 -0.000 0.000 -0.000 3/14580 930.0 0.061 0.042 0.045 -0.000 0.000 -0.000 3/14580 940.0 0.061 0.041 0.044 -0.000 0.000 -0.000 3/14580 950.0 0.060 0.041 0.044 -0.000 0.000 -0.000 3/14580 960.0 0.059 0.040 0.043 -0.000 0.000 -0.000 3/14580 970.0 0.059 0.040 0.043 -0.000 0.000 -0.000 3/14580 980.0 0.058 0.040 0.042 -0.000 0.000 -0.000 3/14580 990.0 0.058 0.039 0.042 -0.000 0.000 -0.000 3/14580 1000.0 0.057 0.039 0.041 -0.000 0.000 -0.000 3/14580 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:39:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|