----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:50:49]------------------------- 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 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.956487399687404 3.438979603634130 2.122519149999997 b -5.956487399687393 3.438979603634130 2.122519149999997 c 0.000000000000006 -6.877959207268270 2.122519149999997 Atomic positions (fractional): *1 B 0.62882686117275 0.75000000000000 0.87117313882725 10.811 2 B 0.37117313882725 0.25000000000000 0.12882686117275 10.811 3 B 0.12882686117275 0.37117313882725 0.25000000000000 10.811 4 B 0.25000000000000 0.12882686117275 0.37117313882725 10.811 5 B 0.87117313882725 0.62882686117275 0.75000000000000 10.811 6 B 0.75000000000000 0.87117313882725 0.62882686117275 10.811 *7 O 0.75000000000000 0.63340411791129 0.86659588208871 15.999 8 O 0.63340411791129 0.86659588208871 0.75000000000000 15.999 9 O 0.13340411791129 0.25000000000000 0.36659588208871 15.999 10 O 0.86659588208871 0.75000000000000 0.63340411791129 15.999 11 O 0.25000000000000 0.36659588208871 0.13340411791129 15.999 12 O 0.36659588208871 0.13340411791130 0.25000000000000 15.999 *13 O 0.75000000000000 0.98165281117822 0.51834718882178 15.999 14 O 0.98165281117822 0.51834718882178 0.75000000000000 15.999 15 O 0.51834718882178 0.75000000000000 0.98165281117822 15.999 16 O 0.25000000000000 0.01834718882178 0.48165281117822 15.999 17 O 0.01834718882178 0.48165281117822 0.25000000000000 15.999 18 O 0.48165281117822 0.25000000000000 0.01834718882178 15.999 *19 Na 0.68769597946671 0.25000000000000 0.81230402053329 22.990 20 Na 0.81230402053329 0.68769597946671 0.25000000000000 22.990 21 Na 0.25000000000000 0.81230402053329 0.68769597946671 22.990 22 Na 0.31230402053329 0.75000000000000 0.18769597946671 22.990 23 Na 0.18769597946671 0.31230402053329 0.75000000000000 22.990 24 Na 0.75000000000000 0.18769597946671 0.31230402053329 22.990 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.912974799374798 0.000000000000000 0.000000000000000 b -5.956487399687399 10.316938810902400 0.000000000000000 c 0.000000000000000 0.000000000000000 6.367557449999999 Atomic positions (fractional): *1 B 0.87882686117275 0.87882686117275 0.75000000000000 10.811 > 1 2 B 0.45450647216059 0.78783980549392 0.91666666666667 10.811 > 2 3 B 0.87882686117275 0.00000000000000 0.25000000000000 10.811 > 3 4 B 0.66666666666667 0.21216019450608 0.58333333333333 10.811 > 4 5 B 0.45450647216059 0.66666666666667 0.41666666666667 10.811 > 5 6 B 0.66666666666667 0.45450647216059 0.08333333333333 10.811 > 6 7 B 0.54549352783941 0.21216019450608 0.08333333333333 10.811 > 1 8 B 0.12117313882725 0.12117313882725 0.25000000000000 10.811 > 2 9 B 0.54549352783941 0.33333333333333 0.58333333333333 10.811 > 3 10 B 0.33333333333333 0.54549352783941 0.91666666666667 10.811 > 4 11 B 0.12117313882725 0.00000000000000 0.75000000000000 10.811 > 5 12 B 0.33333333333333 0.78783980549392 0.41666666666667 10.811 > 6 13 B 0.21216019450608 0.54549352783941 0.41666666666667 10.811 > 1 14 B 0.78783980549392 0.45450647216059 0.58333333333333 10.811 > 2 15 B 0.21216019450608 0.66666666666667 0.91666666666667 10.811 > 3 16 B 0.00000000000000 0.87882686117275 0.25000000000000 10.811 > 4 17 B 0.78783980549392 0.33333333333333 0.08333333333333 10.811 > 5 18 B 0.00000000000000 0.12117313882725 0.75000000000000 10.811 > 6 *19 O 0.66666666666667 0.21673745124463 0.08333333333333 15.999 > 7 20 O 0.88340411791129 0.00000000000000 0.75000000000000 15.999 > 8 21 O 0.88340411791129 0.88340411791129 0.25000000000000 15.999 > 9 22 O 0.44992921542204 0.78326254875537 0.41666666666667 15.999 > 10 23 O 0.66666666666667 0.44992921542204 0.58333333333333 15.999 > 11 24 O 0.44992921542204 0.66666666666667 0.91666666666667 15.999 > 12 *25 O 0.66666666666667 0.56498614451156 0.08333333333333 15.999 > 13 26 O 0.56498614451156 0.66666666666667 0.41666666666667 15.999 > 14 27 O 0.76834718882178 0.76834718882178 0.75000000000000 15.999 > 15 28 O 0.66666666666667 0.10168052215511 0.58333333333333 15.999 > 16 29 O 0.76834718882178 0.00000000000000 0.25000000000000 15.999 > 17 30 O 0.56498614451156 0.89831947784489 0.91666666666667 15.999 > 18 31 O 0.33333333333333 0.55007078457796 0.41666666666667 15.999 > 7 32 O 0.55007078457796 0.33333333333333 0.08333333333333 15.999 > 8 33 O 0.55007078457796 0.21673745124463 0.58333333333333 15.999 > 9 34 O 0.11659588208871 0.11659588208871 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.78326254875537 0.91666666666667 15.999 > 11 36 O 0.11659588208871 0.00000000000000 0.25000000000000 15.999 > 12 37 O 0.33333333333333 0.89831947784489 0.41666666666667 15.999 > 13 38 O 0.23165281117822 0.00000000000000 0.75000000000000 15.999 > 14 39 O 0.43501385548844 0.10168052215511 0.08333333333333 15.999 > 15 40 O 0.33333333333333 0.43501385548844 0.91666666666667 15.999 > 16 41 O 0.43501385548844 0.33333333333333 0.58333333333333 15.999 > 17 42 O 0.23165281117822 0.23165281117822 0.25000000000000 15.999 > 18 43 O 0.00000000000000 0.88340411791129 0.75000000000000 15.999 > 7 44 O 0.21673745124463 0.66666666666667 0.41666666666667 15.999 > 8 45 O 0.21673745124463 0.55007078457796 0.91666666666667 15.999 > 9 46 O 0.78326254875537 0.44992921542204 0.08333333333333 15.999 > 10 47 O 0.00000000000000 0.11659588208871 0.25000000000000 15.999 > 11 48 O 0.78326254875537 0.33333333333333 0.58333333333333 15.999 > 12 49 O 0.00000000000000 0.23165281117822 0.75000000000000 15.999 > 13 50 O 0.89831947784489 0.33333333333333 0.08333333333333 15.999 > 14 51 O 0.10168052215511 0.43501385548844 0.41666666666667 15.999 > 15 52 O 0.00000000000000 0.76834718882178 0.25000000000000 15.999 > 16 53 O 0.10168052215511 0.66666666666667 0.91666666666667 15.999 > 17 54 O 0.89831947784489 0.56498614451156 0.58333333333333 15.999 > 18 *55 Na 0.77102931280004 0.10436264613338 0.91666666666667 22.990 > 19 56 Na 0.56230402053329 0.00000000000000 0.25000000000000 22.990 > 20 57 Na 0.66666666666667 0.89563735386662 0.58333333333333 22.990 > 21 58 Na 0.56230402053329 0.56230402053329 0.75000000000000 22.990 > 22 59 Na 0.77102931280004 0.66666666666667 0.41666666666667 22.990 > 23 60 Na 0.66666666666667 0.77102931280004 0.08333333333333 22.990 > 24 61 Na 0.43769597946671 0.43769597946671 0.25000000000000 22.990 > 19 62 Na 0.22897068719996 0.33333333333333 0.58333333333333 22.990 > 20 63 Na 0.33333333333333 0.22897068719996 0.91666666666667 22.990 > 21 64 Na 0.22897068719996 0.89563735386662 0.08333333333333 22.990 > 22 65 Na 0.43769597946671 0.00000000000000 0.75000000000000 22.990 > 23 66 Na 0.33333333333333 0.10436264613338 0.41666666666667 22.990 > 24 67 Na 0.10436264613338 0.77102931280004 0.58333333333333 22.990 > 19 68 Na 0.89563735386662 0.66666666666667 0.91666666666667 22.990 > 20 69 Na 0.00000000000000 0.56230402053329 0.25000000000000 22.990 > 21 70 Na 0.89563735386662 0.22897068719996 0.41666666666667 22.990 > 22 71 Na 0.10436264613338 0.33333333333333 0.08333333333333 22.990 > 23 72 Na 0.00000000000000 0.43769597946671 0.75000000000000 22.990 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.912974799374798 0.000000000000000 0.000000000000000 b -5.956487399687399 10.316938810902400 0.000000000000000 c 0.000000000000000 0.000000000000000 12.735114899999997 Atomic positions (fractional): *1 B 0.87882686117275 0.87882686117275 0.37500000000000 10.811 > 1 2 B 0.87882686117275 0.87882686117275 0.87500000000000 10.811 > 1 3 B 0.45450647216059 0.78783980549392 0.45833333333333 10.811 > 2 4 B 0.45450647216059 0.78783980549392 0.95833333333333 10.811 > 2 5 B 0.87882686117275 0.00000000000000 0.12500000000000 10.811 > 3 6 B 0.87882686117275 0.00000000000000 0.62500000000000 10.811 > 3 7 B 0.66666666666667 0.21216019450608 0.29166666666667 10.811 > 4 8 B 0.66666666666667 0.21216019450608 0.79166666666667 10.811 > 4 9 B 0.45450647216059 0.66666666666667 0.20833333333333 10.811 > 5 10 B 0.45450647216059 0.66666666666667 0.70833333333333 10.811 > 5 11 B 0.66666666666667 0.45450647216059 0.04166666666667 10.811 > 6 12 B 0.66666666666667 0.45450647216059 0.54166666666667 10.811 > 6 13 B 0.54549352783941 0.21216019450608 0.04166666666667 10.811 > 1 14 B 0.54549352783941 0.21216019450608 0.54166666666667 10.811 > 1 15 B 0.12117313882725 0.12117313882725 0.12500000000000 10.811 > 2 16 B 0.12117313882725 0.12117313882725 0.62500000000000 10.811 > 2 17 B 0.54549352783941 0.33333333333333 0.29166666666667 10.811 > 3 18 B 0.54549352783941 0.33333333333333 0.79166666666667 10.811 > 3 19 B 0.33333333333333 0.54549352783941 0.45833333333333 10.811 > 4 20 B 0.33333333333333 0.54549352783941 0.95833333333333 10.811 > 4 21 B 0.12117313882725 0.00000000000000 0.37500000000000 10.811 > 5 22 B 0.12117313882725 0.00000000000000 0.87500000000000 10.811 > 5 23 B 0.33333333333333 0.78783980549392 0.20833333333333 10.811 > 6 24 B 0.33333333333333 0.78783980549392 0.70833333333333 10.811 > 6 25 B 0.21216019450608 0.54549352783941 0.20833333333333 10.811 > 1 26 B 0.21216019450608 0.54549352783941 0.70833333333333 10.811 > 1 27 B 0.78783980549392 0.45450647216059 0.29166666666667 10.811 > 2 28 B 0.78783980549392 0.45450647216059 0.79166666666667 10.811 > 2 29 B 0.21216019450608 0.66666666666667 0.45833333333333 10.811 > 3 30 B 0.21216019450608 0.66666666666667 0.95833333333333 10.811 > 3 31 B 0.00000000000000 0.87882686117275 0.12500000000000 10.811 > 4 32 B 0.00000000000000 0.87882686117275 0.62500000000000 10.811 > 4 33 B 0.78783980549392 0.33333333333333 0.04166666666667 10.811 > 5 34 B 0.78783980549392 0.33333333333333 0.54166666666667 10.811 > 5 35 B 0.00000000000000 0.12117313882725 0.37500000000000 10.811 > 6 36 B 0.00000000000000 0.12117313882725 0.87500000000000 10.811 > 6 *37 O 0.66666666666667 0.21673745124463 0.04166666666667 15.999 > 7 38 O 0.66666666666667 0.21673745124463 0.54166666666667 15.999 > 7 39 O 0.88340411791129 0.00000000000000 0.37500000000000 15.999 > 8 40 O 0.88340411791129 0.00000000000000 0.87500000000000 15.999 > 8 41 O 0.88340411791129 0.88340411791129 0.12500000000000 15.999 > 9 42 O 0.88340411791129 0.88340411791129 0.62500000000000 15.999 > 9 43 O 0.44992921542204 0.78326254875537 0.20833333333333 15.999 > 10 44 O 0.44992921542204 0.78326254875537 0.70833333333333 15.999 > 10 45 O 0.66666666666667 0.44992921542204 0.29166666666667 15.999 > 11 46 O 0.66666666666667 0.44992921542204 0.79166666666667 15.999 > 11 47 O 0.44992921542204 0.66666666666667 0.45833333333333 15.999 > 12 48 O 0.44992921542204 0.66666666666667 0.95833333333333 15.999 > 12 *49 O 0.66666666666667 0.56498614451156 0.04166666666667 15.999 > 13 50 O 0.66666666666667 0.56498614451156 0.54166666666667 15.999 > 13 51 O 0.56498614451156 0.66666666666667 0.20833333333333 15.999 > 14 52 O 0.56498614451156 0.66666666666667 0.70833333333333 15.999 > 14 53 O 0.76834718882178 0.76834718882178 0.37500000000000 15.999 > 15 54 O 0.76834718882178 0.76834718882178 0.87500000000000 15.999 > 15 55 O 0.66666666666667 0.10168052215511 0.29166666666667 15.999 > 16 56 O 0.66666666666667 0.10168052215511 0.79166666666667 15.999 > 16 57 O 0.76834718882178 0.00000000000000 0.12500000000000 15.999 > 17 58 O 0.76834718882178 0.00000000000000 0.62500000000000 15.999 > 17 59 O 0.56498614451156 0.89831947784489 0.45833333333333 15.999 > 18 60 O 0.56498614451156 0.89831947784489 0.95833333333333 15.999 > 18 61 O 0.33333333333333 0.55007078457796 0.20833333333333 15.999 > 7 62 O 0.33333333333333 0.55007078457796 0.70833333333333 15.999 > 7 63 O 0.55007078457796 0.33333333333333 0.04166666666667 15.999 > 8 64 O 0.55007078457796 0.33333333333333 0.54166666666667 15.999 > 8 65 O 0.55007078457796 0.21673745124463 0.29166666666667 15.999 > 9 66 O 0.55007078457796 0.21673745124463 0.79166666666667 15.999 > 9 67 O 0.11659588208871 0.11659588208871 0.37500000000000 15.999 > 10 68 O 0.11659588208871 0.11659588208871 0.87500000000000 15.999 > 10 69 O 0.33333333333333 0.78326254875537 0.45833333333333 15.999 > 11 70 O 0.33333333333333 0.78326254875537 0.95833333333333 15.999 > 11 71 O 0.11659588208871 0.00000000000000 0.12500000000000 15.999 > 12 72 O 0.11659588208871 0.00000000000000 0.62500000000000 15.999 > 12 73 O 0.33333333333333 0.89831947784489 0.20833333333333 15.999 > 13 74 O 0.33333333333333 0.89831947784489 0.70833333333333 15.999 > 13 75 O 0.23165281117822 0.00000000000000 0.37500000000000 15.999 > 14 76 O 0.23165281117822 0.00000000000000 0.87500000000000 15.999 > 14 77 O 0.43501385548844 0.10168052215511 0.04166666666667 15.999 > 15 78 O 0.43501385548844 0.10168052215511 0.54166666666667 15.999 > 15 79 O 0.33333333333333 0.43501385548844 0.45833333333333 15.999 > 16 80 O 0.33333333333333 0.43501385548844 0.95833333333333 15.999 > 16 81 O 0.43501385548844 0.33333333333333 0.29166666666667 15.999 > 17 82 O 0.43501385548844 0.33333333333333 0.79166666666667 15.999 > 17 83 O 0.23165281117822 0.23165281117822 0.12500000000000 15.999 > 18 84 O 0.23165281117822 0.23165281117822 0.62500000000000 15.999 > 18 85 O 0.00000000000000 0.88340411791129 0.37500000000000 15.999 > 7 86 O 0.00000000000000 0.88340411791129 0.87500000000000 15.999 > 7 87 O 0.21673745124463 0.66666666666667 0.20833333333333 15.999 > 8 88 O 0.21673745124463 0.66666666666667 0.70833333333333 15.999 > 8 89 O 0.21673745124463 0.55007078457796 0.45833333333333 15.999 > 9 90 O 0.21673745124463 0.55007078457796 0.95833333333333 15.999 > 9 91 O 0.78326254875537 0.44992921542204 0.04166666666667 15.999 > 10 92 O 0.78326254875537 0.44992921542204 0.54166666666667 15.999 > 10 93 O 0.00000000000000 0.11659588208871 0.12500000000000 15.999 > 11 94 O 0.00000000000000 0.11659588208871 0.62500000000000 15.999 > 11 95 O 0.78326254875537 0.33333333333333 0.29166666666667 15.999 > 12 96 O 0.78326254875537 0.33333333333333 0.79166666666667 15.999 > 12 97 O 0.00000000000000 0.23165281117822 0.37500000000000 15.999 > 13 98 O 0.00000000000000 0.23165281117822 0.87500000000000 15.999 > 13 99 O 0.89831947784489 0.33333333333333 0.04166666666667 15.999 > 14 100 O 0.89831947784489 0.33333333333333 0.54166666666667 15.999 > 14 101 O 0.10168052215511 0.43501385548844 0.20833333333333 15.999 > 15 102 O 0.10168052215511 0.43501385548844 0.70833333333333 15.999 > 15 103 O 0.00000000000000 0.76834718882178 0.12500000000000 15.999 > 16 104 O 0.00000000000000 0.76834718882178 0.62500000000000 15.999 > 16 105 O 0.10168052215511 0.66666666666667 0.45833333333333 15.999 > 17 106 O 0.10168052215511 0.66666666666667 0.95833333333333 15.999 > 17 107 O 0.89831947784489 0.56498614451156 0.29166666666667 15.999 > 18 108 O 0.89831947784489 0.56498614451156 0.79166666666667 15.999 > 18 *109 Na 0.77102931280004 0.10436264613338 0.45833333333333 22.990 > 19 110 Na 0.77102931280004 0.10436264613338 0.95833333333333 22.990 > 19 111 Na 0.56230402053329 0.00000000000000 0.12500000000000 22.990 > 20 112 Na 0.56230402053329 0.00000000000000 0.62500000000000 22.990 > 20 113 Na 0.66666666666667 0.89563735386662 0.29166666666667 22.990 > 21 114 Na 0.66666666666667 0.89563735386662 0.79166666666667 22.990 > 21 115 Na 0.56230402053329 0.56230402053329 0.37500000000000 22.990 > 22 116 Na 0.56230402053329 0.56230402053329 0.87500000000000 22.990 > 22 117 Na 0.77102931280004 0.66666666666667 0.20833333333333 22.990 > 23 118 Na 0.77102931280004 0.66666666666667 0.70833333333333 22.990 > 23 119 Na 0.66666666666667 0.77102931280004 0.04166666666667 22.990 > 24 120 Na 0.66666666666667 0.77102931280004 0.54166666666667 22.990 > 24 121 Na 0.43769597946671 0.43769597946671 0.12500000000000 22.990 > 19 122 Na 0.43769597946671 0.43769597946671 0.62500000000000 22.990 > 19 123 Na 0.22897068719996 0.33333333333333 0.29166666666667 22.990 > 20 124 Na 0.22897068719996 0.33333333333333 0.79166666666667 22.990 > 20 125 Na 0.33333333333333 0.22897068719996 0.45833333333333 22.990 > 21 126 Na 0.33333333333333 0.22897068719996 0.95833333333333 22.990 > 21 127 Na 0.22897068719996 0.89563735386662 0.04166666666667 22.990 > 22 128 Na 0.22897068719996 0.89563735386662 0.54166666666667 22.990 > 22 129 Na 0.43769597946671 0.00000000000000 0.37500000000000 22.990 > 23 130 Na 0.43769597946671 0.00000000000000 0.87500000000000 22.990 > 23 131 Na 0.33333333333333 0.10436264613338 0.20833333333333 22.990 > 24 132 Na 0.33333333333333 0.10436264613338 0.70833333333333 22.990 > 24 133 Na 0.10436264613338 0.77102931280004 0.29166666666667 22.990 > 19 134 Na 0.10436264613338 0.77102931280004 0.79166666666667 22.990 > 19 135 Na 0.89563735386662 0.66666666666667 0.45833333333333 22.990 > 20 136 Na 0.89563735386662 0.66666666666667 0.95833333333333 22.990 > 20 137 Na 0.00000000000000 0.56230402053329 0.12500000000000 22.990 > 21 138 Na 0.00000000000000 0.56230402053329 0.62500000000000 22.990 > 21 139 Na 0.89563735386662 0.22897068719996 0.20833333333333 22.990 > 22 140 Na 0.89563735386662 0.22897068719996 0.70833333333333 22.990 > 22 141 Na 0.10436264613338 0.33333333333333 0.04166666666667 22.990 > 23 142 Na 0.10436264613338 0.33333333333333 0.54166666666667 22.990 > 23 143 Na 0.00000000000000 0.43769597946671 0.37500000000000 22.990 > 24 144 Na 0.00000000000000 0.43769597946671 0.87500000000000 22.990 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6234336 0.0000000 0.0000000 0.0000000 2.6234336 0.0000000 0.0000000 0.0000000 2.2349751 -------------------------- Born effective charges -------------------------- 1 B 2.2311021 0.3491972 -0.0093838 0.3491972 2.6343203 0.0054177 -0.0049888 0.0028803 0.7385788 2 B 2.2311021 0.3491972 -0.0093838 0.3491972 2.6343203 0.0054177 -0.0049888 0.0028803 0.7385788 3 B 2.8359294 -0.0000000 -0.0000000 0.0000000 2.0294930 -0.0108355 0.0000000 -0.0057606 0.7385788 4 B 2.2311021 -0.3491972 0.0093838 -0.3491972 2.6343203 0.0054177 0.0049888 0.0028803 0.7385788 5 B 2.8359294 -0.0000000 -0.0000000 0.0000000 2.0294930 -0.0108355 0.0000000 -0.0057606 0.7385788 6 B 2.2311021 -0.3491972 0.0093838 -0.3491972 2.6343203 0.0054177 0.0049888 0.0028803 0.7385788 7 O -2.1606878 -0.5307351 0.0173710 -0.5307351 -1.5478477 0.0100292 -0.0031571 -0.0018228 -0.7191712 8 O -1.2414276 -0.0000000 -0.0000000 0.0000000 -2.4671079 -0.0200583 0.0000000 0.0036455 -0.7191712 9 O -2.1606878 0.5307351 -0.0173710 0.5307351 -1.5478477 0.0100292 0.0031571 -0.0018228 -0.7191712 10 O -2.1606878 0.5307351 -0.0173710 0.5307351 -1.5478477 0.0100292 0.0031571 -0.0018228 -0.7191712 11 O -2.1606878 -0.5307351 0.0173710 -0.5307351 -1.5478477 0.0100292 -0.0031571 -0.0018228 -0.7191712 12 O -1.2414276 -0.0000000 -0.0000000 0.0000000 -2.4671079 -0.0200583 0.0000000 0.0036455 -0.7191712 13 O -1.4558621 0.4665839 0.0367231 0.4665839 -1.9946268 0.0212021 -0.0057287 -0.0033074 -1.0680214 14 O -2.2640091 0.0000000 -0.0000000 0.0000000 -1.1864797 -0.0424042 0.0000000 0.0066149 -1.0680214 15 O -1.4558621 -0.4665839 -0.0367231 -0.4665839 -1.9946268 0.0212021 0.0057287 -0.0033074 -1.0680214 16 O -1.4558621 0.4665839 0.0367231 0.4665839 -1.9946268 0.0212021 -0.0057287 -0.0033074 -1.0680214 17 O -2.2640091 0.0000000 -0.0000000 0.0000000 -1.1864797 -0.0424042 0.0000000 0.0066149 -1.0680214 18 O -1.4558621 -0.4665839 -0.0367231 -0.4665839 -1.9946268 0.0212021 0.0057287 -0.0033074 -1.0680214 19 Na 1.1886482 -0.0724815 0.0342268 -0.0724815 1.1049538 -0.0197609 -0.0006764 0.0003905 1.0486139 20 Na 1.0631066 0.0000000 0.0000000 0.0000000 1.2304954 0.0395217 0.0000000 -0.0007810 1.0486139 21 Na 1.1886482 0.0724815 -0.0342268 0.0724815 1.1049538 -0.0197609 0.0006764 0.0003905 1.0486139 22 Na 1.1886482 -0.0724815 0.0342268 -0.0724815 1.1049538 -0.0197609 -0.0006764 0.0003905 1.0486139 23 Na 1.0631066 0.0000000 0.0000000 0.0000000 1.2304954 0.0395217 0.0000000 -0.0007810 1.0486139 24 Na 1.1886482 0.0724815 -0.0342268 0.0724815 1.1049538 -0.0197609 0.0006764 0.0003905 1.0486139 ---------------------------------------------------------------------------- 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: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 12), data: (576, 20) @ (20, 12) |-- (76, 72), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 4), data: (628, 12) @ (12, 4) |-- (128, 124), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.015 Solver_block: 100 / 240 - Time: 2.246 Solver_block: 200 / 240 - Time: 2.291 Solver_block: 240 / 240 - Time: 0.985 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.563 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 12), data: (576, 20) @ (20, 12) |-- (76, 72), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 4), data: (628, 12) @ (12, 4) |-- (128, 124), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), 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 2026-01-07 19:51:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:51:08]------------------------- 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 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.956487399687404 3.438979603634130 2.122519149999997 b -5.956487399687393 3.438979603634130 2.122519149999997 c 0.000000000000006 -6.877959207268270 2.122519149999997 Atomic positions (fractional): 1 B 0.62882686117275 0.75000000000000 0.87117313882725 10.811 2 B 0.37117313882725 0.25000000000000 0.12882686117275 10.811 3 B 0.12882686117275 0.37117313882725 0.25000000000000 10.811 4 B 0.25000000000000 0.12882686117275 0.37117313882725 10.811 5 B 0.87117313882725 0.62882686117275 0.75000000000000 10.811 6 B 0.75000000000000 0.87117313882725 0.62882686117275 10.811 7 O 0.75000000000000 0.63340411791129 0.86659588208871 15.999 8 O 0.63340411791129 0.86659588208871 0.75000000000000 15.999 9 O 0.13340411791129 0.25000000000000 0.36659588208871 15.999 10 O 0.86659588208871 0.75000000000000 0.63340411791129 15.999 11 O 0.25000000000000 0.36659588208871 0.13340411791129 15.999 12 O 0.36659588208871 0.13340411791130 0.25000000000000 15.999 13 O 0.75000000000000 0.98165281117822 0.51834718882178 15.999 14 O 0.98165281117822 0.51834718882178 0.75000000000000 15.999 15 O 0.51834718882178 0.75000000000000 0.98165281117822 15.999 16 O 0.25000000000000 0.01834718882178 0.48165281117822 15.999 17 O 0.01834718882178 0.48165281117822 0.25000000000000 15.999 18 O 0.48165281117822 0.25000000000000 0.01834718882178 15.999 19 Na 0.68769597946671 0.25000000000000 0.81230402053329 22.990 20 Na 0.81230402053329 0.68769597946671 0.25000000000000 22.990 21 Na 0.25000000000000 0.81230402053329 0.68769597946671 22.990 22 Na 0.31230402053329 0.75000000000000 0.18769597946671 22.990 23 Na 0.18769597946671 0.31230402053329 0.75000000000000 22.990 24 Na 0.75000000000000 0.18769597946671 0.31230402053329 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.912974799374798 0.000000000000000 0.000000000000000 b -5.956487399687399 10.316938810902400 0.000000000000000 c 0.000000000000000 0.000000000000000 12.735114899999997 Atomic positions (fractional): 1 B 0.87882686117275 0.87882686117275 0.37500000000000 10.811 > 1 2 B 0.87882686117275 0.87882686117275 0.87500000000000 10.811 > 1 3 B 0.45450647216059 0.78783980549392 0.45833333333333 10.811 > 3 4 B 0.45450647216059 0.78783980549392 0.95833333333333 10.811 > 3 5 B 0.87882686117275 0.00000000000000 0.12500000000000 10.811 > 5 6 B 0.87882686117275 0.00000000000000 0.62500000000000 10.811 > 5 7 B 0.66666666666667 0.21216019450608 0.29166666666667 10.811 > 7 8 B 0.66666666666667 0.21216019450608 0.79166666666667 10.811 > 7 9 B 0.45450647216059 0.66666666666667 0.20833333333333 10.811 > 9 10 B 0.45450647216059 0.66666666666667 0.70833333333333 10.811 > 9 11 B 0.66666666666667 0.45450647216059 0.04166666666667 10.811 > 11 12 B 0.66666666666667 0.45450647216059 0.54166666666667 10.811 > 11 13 B 0.54549352783941 0.21216019450608 0.04166666666667 10.811 > 1 14 B 0.54549352783941 0.21216019450608 0.54166666666667 10.811 > 1 15 B 0.12117313882725 0.12117313882725 0.12500000000000 10.811 > 3 16 B 0.12117313882725 0.12117313882725 0.62500000000000 10.811 > 3 17 B 0.54549352783941 0.33333333333333 0.29166666666667 10.811 > 5 18 B 0.54549352783941 0.33333333333333 0.79166666666667 10.811 > 5 19 B 0.33333333333333 0.54549352783941 0.45833333333333 10.811 > 7 20 B 0.33333333333333 0.54549352783941 0.95833333333333 10.811 > 7 21 B 0.12117313882725 0.00000000000000 0.37500000000000 10.811 > 9 22 B 0.12117313882725 0.00000000000000 0.87500000000000 10.811 > 9 23 B 0.33333333333333 0.78783980549392 0.20833333333333 10.811 > 11 24 B 0.33333333333333 0.78783980549392 0.70833333333333 10.811 > 11 25 B 0.21216019450608 0.54549352783941 0.20833333333333 10.811 > 1 26 B 0.21216019450608 0.54549352783941 0.70833333333333 10.811 > 1 27 B 0.78783980549392 0.45450647216059 0.29166666666667 10.811 > 3 28 B 0.78783980549392 0.45450647216059 0.79166666666667 10.811 > 3 29 B 0.21216019450608 0.66666666666667 0.45833333333333 10.811 > 5 30 B 0.21216019450608 0.66666666666667 0.95833333333333 10.811 > 5 31 B 0.00000000000000 0.87882686117275 0.12500000000000 10.811 > 7 32 B 0.00000000000000 0.87882686117275 0.62500000000000 10.811 > 7 33 B 0.78783980549392 0.33333333333333 0.04166666666667 10.811 > 9 34 B 0.78783980549392 0.33333333333333 0.54166666666667 10.811 > 9 35 B 0.00000000000000 0.12117313882725 0.37500000000000 10.811 > 11 36 B 0.00000000000000 0.12117313882725 0.87500000000000 10.811 > 11 37 O 0.66666666666667 0.21673745124463 0.04166666666667 15.999 > 37 38 O 0.66666666666667 0.21673745124463 0.54166666666667 15.999 > 37 39 O 0.88340411791129 0.00000000000000 0.37500000000000 15.999 > 39 40 O 0.88340411791129 0.00000000000000 0.87500000000000 15.999 > 39 41 O 0.88340411791129 0.88340411791129 0.12500000000000 15.999 > 41 42 O 0.88340411791129 0.88340411791129 0.62500000000000 15.999 > 41 43 O 0.44992921542204 0.78326254875537 0.20833333333333 15.999 > 43 44 O 0.44992921542204 0.78326254875537 0.70833333333333 15.999 > 43 45 O 0.66666666666667 0.44992921542204 0.29166666666667 15.999 > 45 46 O 0.66666666666667 0.44992921542204 0.79166666666667 15.999 > 45 47 O 0.44992921542204 0.66666666666667 0.45833333333333 15.999 > 47 48 O 0.44992921542204 0.66666666666667 0.95833333333333 15.999 > 47 49 O 0.66666666666667 0.56498614451156 0.04166666666667 15.999 > 49 50 O 0.66666666666667 0.56498614451156 0.54166666666667 15.999 > 49 51 O 0.56498614451156 0.66666666666667 0.20833333333333 15.999 > 51 52 O 0.56498614451156 0.66666666666667 0.70833333333333 15.999 > 51 53 O 0.76834718882178 0.76834718882178 0.37500000000000 15.999 > 53 54 O 0.76834718882178 0.76834718882178 0.87500000000000 15.999 > 53 55 O 0.66666666666667 0.10168052215511 0.29166666666667 15.999 > 55 56 O 0.66666666666667 0.10168052215511 0.79166666666667 15.999 > 55 57 O 0.76834718882178 0.00000000000000 0.12500000000000 15.999 > 57 58 O 0.76834718882178 0.00000000000000 0.62500000000000 15.999 > 57 59 O 0.56498614451156 0.89831947784489 0.45833333333333 15.999 > 59 60 O 0.56498614451156 0.89831947784489 0.95833333333333 15.999 > 59 61 O 0.33333333333333 0.55007078457796 0.20833333333333 15.999 > 37 62 O 0.33333333333333 0.55007078457796 0.70833333333333 15.999 > 37 63 O 0.55007078457796 0.33333333333333 0.04166666666667 15.999 > 39 64 O 0.55007078457796 0.33333333333333 0.54166666666667 15.999 > 39 65 O 0.55007078457796 0.21673745124463 0.29166666666667 15.999 > 41 66 O 0.55007078457796 0.21673745124463 0.79166666666667 15.999 > 41 67 O 0.11659588208871 0.11659588208871 0.37500000000000 15.999 > 43 68 O 0.11659588208871 0.11659588208871 0.87500000000000 15.999 > 43 69 O 0.33333333333333 0.78326254875537 0.45833333333333 15.999 > 45 70 O 0.33333333333333 0.78326254875537 0.95833333333333 15.999 > 45 71 O 0.11659588208871 0.00000000000000 0.12500000000000 15.999 > 47 72 O 0.11659588208871 0.00000000000000 0.62500000000000 15.999 > 47 73 O 0.33333333333333 0.89831947784489 0.20833333333333 15.999 > 49 74 O 0.33333333333333 0.89831947784489 0.70833333333333 15.999 > 49 75 O 0.23165281117822 0.00000000000000 0.37500000000000 15.999 > 51 76 O 0.23165281117822 0.00000000000000 0.87500000000000 15.999 > 51 77 O 0.43501385548844 0.10168052215511 0.04166666666667 15.999 > 53 78 O 0.43501385548844 0.10168052215511 0.54166666666667 15.999 > 53 79 O 0.33333333333333 0.43501385548844 0.45833333333333 15.999 > 55 80 O 0.33333333333333 0.43501385548844 0.95833333333333 15.999 > 55 81 O 0.43501385548844 0.33333333333333 0.29166666666667 15.999 > 57 82 O 0.43501385548844 0.33333333333333 0.79166666666667 15.999 > 57 83 O 0.23165281117822 0.23165281117822 0.12500000000000 15.999 > 59 84 O 0.23165281117822 0.23165281117822 0.62500000000000 15.999 > 59 85 O 0.00000000000000 0.88340411791129 0.37500000000000 15.999 > 37 86 O 0.00000000000000 0.88340411791129 0.87500000000000 15.999 > 37 87 O 0.21673745124463 0.66666666666667 0.20833333333333 15.999 > 39 88 O 0.21673745124463 0.66666666666667 0.70833333333333 15.999 > 39 89 O 0.21673745124463 0.55007078457796 0.45833333333333 15.999 > 41 90 O 0.21673745124463 0.55007078457796 0.95833333333333 15.999 > 41 91 O 0.78326254875537 0.44992921542204 0.04166666666667 15.999 > 43 92 O 0.78326254875537 0.44992921542204 0.54166666666667 15.999 > 43 93 O 0.00000000000000 0.11659588208871 0.12500000000000 15.999 > 45 94 O 0.00000000000000 0.11659588208871 0.62500000000000 15.999 > 45 95 O 0.78326254875537 0.33333333333333 0.29166666666667 15.999 > 47 96 O 0.78326254875537 0.33333333333333 0.79166666666667 15.999 > 47 97 O 0.00000000000000 0.23165281117822 0.37500000000000 15.999 > 49 98 O 0.00000000000000 0.23165281117822 0.87500000000000 15.999 > 49 99 O 0.89831947784489 0.33333333333333 0.04166666666667 15.999 > 51 100 O 0.89831947784489 0.33333333333333 0.54166666666667 15.999 > 51 101 O 0.10168052215511 0.43501385548844 0.20833333333333 15.999 > 53 102 O 0.10168052215511 0.43501385548844 0.70833333333333 15.999 > 53 103 O 0.00000000000000 0.76834718882178 0.12500000000000 15.999 > 55 104 O 0.00000000000000 0.76834718882178 0.62500000000000 15.999 > 55 105 O 0.10168052215511 0.66666666666667 0.45833333333333 15.999 > 57 106 O 0.10168052215511 0.66666666666667 0.95833333333333 15.999 > 57 107 O 0.89831947784489 0.56498614451156 0.29166666666667 15.999 > 59 108 O 0.89831947784489 0.56498614451156 0.79166666666667 15.999 > 59 109 Na 0.77102931280004 0.10436264613338 0.45833333333333 22.990 > 109 110 Na 0.77102931280004 0.10436264613338 0.95833333333333 22.990 > 109 111 Na 0.56230402053329 0.00000000000000 0.12500000000000 22.990 > 111 112 Na 0.56230402053329 0.00000000000000 0.62500000000000 22.990 > 111 113 Na 0.66666666666667 0.89563735386662 0.29166666666667 22.990 > 113 114 Na 0.66666666666667 0.89563735386662 0.79166666666667 22.990 > 113 115 Na 0.56230402053329 0.56230402053329 0.37500000000000 22.990 > 115 116 Na 0.56230402053329 0.56230402053329 0.87500000000000 22.990 > 115 117 Na 0.77102931280004 0.66666666666667 0.20833333333333 22.990 > 117 118 Na 0.77102931280004 0.66666666666667 0.70833333333333 22.990 > 117 119 Na 0.66666666666667 0.77102931280004 0.04166666666667 22.990 > 119 120 Na 0.66666666666667 0.77102931280004 0.54166666666667 22.990 > 119 121 Na 0.43769597946671 0.43769597946671 0.12500000000000 22.990 > 109 122 Na 0.43769597946671 0.43769597946671 0.62500000000000 22.990 > 109 123 Na 0.22897068719996 0.33333333333333 0.29166666666667 22.990 > 111 124 Na 0.22897068719996 0.33333333333333 0.79166666666667 22.990 > 111 125 Na 0.33333333333333 0.22897068719996 0.45833333333333 22.990 > 113 126 Na 0.33333333333333 0.22897068719996 0.95833333333333 22.990 > 113 127 Na 0.22897068719996 0.89563735386662 0.04166666666667 22.990 > 115 128 Na 0.22897068719996 0.89563735386662 0.54166666666667 22.990 > 115 129 Na 0.43769597946671 0.00000000000000 0.37500000000000 22.990 > 117 130 Na 0.43769597946671 0.00000000000000 0.87500000000000 22.990 > 117 131 Na 0.33333333333333 0.10436264613338 0.20833333333333 22.990 > 119 132 Na 0.33333333333333 0.10436264613338 0.70833333333333 22.990 > 119 133 Na 0.10436264613338 0.77102931280004 0.29166666666667 22.990 > 109 134 Na 0.10436264613338 0.77102931280004 0.79166666666667 22.990 > 109 135 Na 0.89563735386662 0.66666666666667 0.45833333333333 22.990 > 111 136 Na 0.89563735386662 0.66666666666667 0.95833333333333 22.990 > 111 137 Na 0.00000000000000 0.56230402053329 0.12500000000000 22.990 > 113 138 Na 0.00000000000000 0.56230402053329 0.62500000000000 22.990 > 113 139 Na 0.89563735386662 0.22897068719996 0.20833333333333 22.990 > 115 140 Na 0.89563735386662 0.22897068719996 0.70833333333333 22.990 > 115 141 Na 0.10436264613338 0.33333333333333 0.04166666666667 22.990 > 117 142 Na 0.10436264613338 0.33333333333333 0.54166666666667 22.990 > 117 143 Na 0.00000000000000 0.43769597946671 0.37500000000000 22.990 > 119 144 Na 0.00000000000000 0.43769597946671 0.87500000000000 22.990 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6234336 0.0000000 0.0000000 0.0000000 2.6234336 0.0000000 0.0000000 0.0000000 2.2349751 -------------------------- Born effective charges -------------------------- 1 B 2.2311021 0.3491972 -0.0093838 0.3491972 2.6343203 0.0054177 -0.0049888 0.0028803 0.7385788 2 B 2.2311021 0.3491972 -0.0093838 0.3491972 2.6343203 0.0054177 -0.0049888 0.0028803 0.7385788 3 B 2.8359294 -0.0000000 -0.0000000 0.0000000 2.0294930 -0.0108355 0.0000000 -0.0057606 0.7385788 4 B 2.2311021 -0.3491972 0.0093838 -0.3491972 2.6343203 0.0054177 0.0049888 0.0028803 0.7385788 5 B 2.8359294 -0.0000000 -0.0000000 0.0000000 2.0294930 -0.0108355 0.0000000 -0.0057606 0.7385788 6 B 2.2311021 -0.3491972 0.0093838 -0.3491972 2.6343203 0.0054177 0.0049888 0.0028803 0.7385788 7 O -2.1606878 -0.5307351 0.0173710 -0.5307351 -1.5478477 0.0100292 -0.0031571 -0.0018228 -0.7191712 8 O -1.2414276 -0.0000000 -0.0000000 0.0000000 -2.4671079 -0.0200583 0.0000000 0.0036455 -0.7191712 9 O -2.1606878 0.5307351 -0.0173710 0.5307351 -1.5478477 0.0100292 0.0031571 -0.0018228 -0.7191712 10 O -2.1606878 0.5307351 -0.0173710 0.5307351 -1.5478477 0.0100292 0.0031571 -0.0018228 -0.7191712 11 O -2.1606878 -0.5307351 0.0173710 -0.5307351 -1.5478477 0.0100292 -0.0031571 -0.0018228 -0.7191712 12 O -1.2414276 -0.0000000 -0.0000000 0.0000000 -2.4671079 -0.0200583 0.0000000 0.0036455 -0.7191712 13 O -1.4558621 0.4665839 0.0367231 0.4665839 -1.9946268 0.0212021 -0.0057287 -0.0033074 -1.0680214 14 O -2.2640091 0.0000000 -0.0000000 0.0000000 -1.1864797 -0.0424042 0.0000000 0.0066149 -1.0680214 15 O -1.4558621 -0.4665839 -0.0367231 -0.4665839 -1.9946268 0.0212021 0.0057287 -0.0033074 -1.0680214 16 O -1.4558621 0.4665839 0.0367231 0.4665839 -1.9946268 0.0212021 -0.0057287 -0.0033074 -1.0680214 17 O -2.2640091 0.0000000 -0.0000000 0.0000000 -1.1864797 -0.0424042 0.0000000 0.0066149 -1.0680214 18 O -1.4558621 -0.4665839 -0.0367231 -0.4665839 -1.9946268 0.0212021 0.0057287 -0.0033074 -1.0680214 19 Na 1.1886482 -0.0724815 0.0342268 -0.0724815 1.1049538 -0.0197609 -0.0006764 0.0003905 1.0486139 20 Na 1.0631066 0.0000000 0.0000000 0.0000000 1.2304954 0.0395217 0.0000000 -0.0007810 1.0486139 21 Na 1.1886482 0.0724815 -0.0342268 0.0724815 1.1049538 -0.0197609 0.0006764 0.0003905 1.0486139 22 Na 1.1886482 -0.0724815 0.0342268 -0.0724815 1.1049538 -0.0197609 -0.0006764 0.0003905 1.0486139 23 Na 1.0631066 0.0000000 0.0000000 0.0000000 1.2304954 0.0395217 0.0000000 -0.0007810 1.0486139 24 Na 1.1886482 0.0724815 -0.0342268 0.0724815 1.1049538 -0.0197609 0.0006764 0.0003905 1.0486139 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:51:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:51:31]------------------------- 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 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.956487399687404 3.438979603634130 2.122519149999997 b -5.956487399687393 3.438979603634130 2.122519149999997 c 0.000000000000006 -6.877959207268270 2.122519149999997 Atomic positions (fractional): 1 B 0.62882686117275 0.75000000000000 0.87117313882725 10.811 2 B 0.37117313882725 0.25000000000000 0.12882686117275 10.811 3 B 0.12882686117275 0.37117313882725 0.25000000000000 10.811 4 B 0.25000000000000 0.12882686117275 0.37117313882725 10.811 5 B 0.87117313882725 0.62882686117275 0.75000000000000 10.811 6 B 0.75000000000000 0.87117313882725 0.62882686117275 10.811 7 O 0.75000000000000 0.63340411791129 0.86659588208871 15.999 8 O 0.63340411791129 0.86659588208871 0.75000000000000 15.999 9 O 0.13340411791129 0.25000000000000 0.36659588208871 15.999 10 O 0.86659588208871 0.75000000000000 0.63340411791129 15.999 11 O 0.25000000000000 0.36659588208871 0.13340411791129 15.999 12 O 0.36659588208871 0.13340411791130 0.25000000000000 15.999 13 O 0.75000000000000 0.98165281117822 0.51834718882178 15.999 14 O 0.98165281117822 0.51834718882178 0.75000000000000 15.999 15 O 0.51834718882178 0.75000000000000 0.98165281117822 15.999 16 O 0.25000000000000 0.01834718882178 0.48165281117822 15.999 17 O 0.01834718882178 0.48165281117822 0.25000000000000 15.999 18 O 0.48165281117822 0.25000000000000 0.01834718882178 15.999 19 Na 0.68769597946671 0.25000000000000 0.81230402053329 22.990 20 Na 0.81230402053329 0.68769597946671 0.25000000000000 22.990 21 Na 0.25000000000000 0.81230402053329 0.68769597946671 22.990 22 Na 0.31230402053329 0.75000000000000 0.18769597946671 22.990 23 Na 0.18769597946671 0.31230402053329 0.75000000000000 22.990 24 Na 0.75000000000000 0.18769597946671 0.31230402053329 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.912974799374798 0.000000000000000 0.000000000000000 b -5.956487399687399 10.316938810902400 0.000000000000000 c 0.000000000000000 0.000000000000000 12.735114899999997 Atomic positions (fractional): 1 B 0.87882686117275 0.87882686117275 0.37500000000000 10.811 > 1 2 B 0.87882686117275 0.87882686117275 0.87500000000000 10.811 > 1 3 B 0.45450647216059 0.78783980549392 0.45833333333333 10.811 > 3 4 B 0.45450647216059 0.78783980549392 0.95833333333333 10.811 > 3 5 B 0.87882686117275 0.00000000000000 0.12500000000000 10.811 > 5 6 B 0.87882686117275 0.00000000000000 0.62500000000000 10.811 > 5 7 B 0.66666666666667 0.21216019450608 0.29166666666667 10.811 > 7 8 B 0.66666666666667 0.21216019450608 0.79166666666667 10.811 > 7 9 B 0.45450647216059 0.66666666666667 0.20833333333333 10.811 > 9 10 B 0.45450647216059 0.66666666666667 0.70833333333333 10.811 > 9 11 B 0.66666666666667 0.45450647216059 0.04166666666667 10.811 > 11 12 B 0.66666666666667 0.45450647216059 0.54166666666667 10.811 > 11 13 B 0.54549352783941 0.21216019450608 0.04166666666667 10.811 > 1 14 B 0.54549352783941 0.21216019450608 0.54166666666667 10.811 > 1 15 B 0.12117313882725 0.12117313882725 0.12500000000000 10.811 > 3 16 B 0.12117313882725 0.12117313882725 0.62500000000000 10.811 > 3 17 B 0.54549352783941 0.33333333333333 0.29166666666667 10.811 > 5 18 B 0.54549352783941 0.33333333333333 0.79166666666667 10.811 > 5 19 B 0.33333333333333 0.54549352783941 0.45833333333333 10.811 > 7 20 B 0.33333333333333 0.54549352783941 0.95833333333333 10.811 > 7 21 B 0.12117313882725 0.00000000000000 0.37500000000000 10.811 > 9 22 B 0.12117313882725 0.00000000000000 0.87500000000000 10.811 > 9 23 B 0.33333333333333 0.78783980549392 0.20833333333333 10.811 > 11 24 B 0.33333333333333 0.78783980549392 0.70833333333333 10.811 > 11 25 B 0.21216019450608 0.54549352783941 0.20833333333333 10.811 > 1 26 B 0.21216019450608 0.54549352783941 0.70833333333333 10.811 > 1 27 B 0.78783980549392 0.45450647216059 0.29166666666667 10.811 > 3 28 B 0.78783980549392 0.45450647216059 0.79166666666667 10.811 > 3 29 B 0.21216019450608 0.66666666666667 0.45833333333333 10.811 > 5 30 B 0.21216019450608 0.66666666666667 0.95833333333333 10.811 > 5 31 B 0.00000000000000 0.87882686117275 0.12500000000000 10.811 > 7 32 B 0.00000000000000 0.87882686117275 0.62500000000000 10.811 > 7 33 B 0.78783980549392 0.33333333333333 0.04166666666667 10.811 > 9 34 B 0.78783980549392 0.33333333333333 0.54166666666667 10.811 > 9 35 B 0.00000000000000 0.12117313882725 0.37500000000000 10.811 > 11 36 B 0.00000000000000 0.12117313882725 0.87500000000000 10.811 > 11 37 O 0.66666666666667 0.21673745124463 0.04166666666667 15.999 > 37 38 O 0.66666666666667 0.21673745124463 0.54166666666667 15.999 > 37 39 O 0.88340411791129 0.00000000000000 0.37500000000000 15.999 > 39 40 O 0.88340411791129 0.00000000000000 0.87500000000000 15.999 > 39 41 O 0.88340411791129 0.88340411791129 0.12500000000000 15.999 > 41 42 O 0.88340411791129 0.88340411791129 0.62500000000000 15.999 > 41 43 O 0.44992921542204 0.78326254875537 0.20833333333333 15.999 > 43 44 O 0.44992921542204 0.78326254875537 0.70833333333333 15.999 > 43 45 O 0.66666666666667 0.44992921542204 0.29166666666667 15.999 > 45 46 O 0.66666666666667 0.44992921542204 0.79166666666667 15.999 > 45 47 O 0.44992921542204 0.66666666666667 0.45833333333333 15.999 > 47 48 O 0.44992921542204 0.66666666666667 0.95833333333333 15.999 > 47 49 O 0.66666666666667 0.56498614451156 0.04166666666667 15.999 > 49 50 O 0.66666666666667 0.56498614451156 0.54166666666667 15.999 > 49 51 O 0.56498614451156 0.66666666666667 0.20833333333333 15.999 > 51 52 O 0.56498614451156 0.66666666666667 0.70833333333333 15.999 > 51 53 O 0.76834718882178 0.76834718882178 0.37500000000000 15.999 > 53 54 O 0.76834718882178 0.76834718882178 0.87500000000000 15.999 > 53 55 O 0.66666666666667 0.10168052215511 0.29166666666667 15.999 > 55 56 O 0.66666666666667 0.10168052215511 0.79166666666667 15.999 > 55 57 O 0.76834718882178 0.00000000000000 0.12500000000000 15.999 > 57 58 O 0.76834718882178 0.00000000000000 0.62500000000000 15.999 > 57 59 O 0.56498614451156 0.89831947784489 0.45833333333333 15.999 > 59 60 O 0.56498614451156 0.89831947784489 0.95833333333333 15.999 > 59 61 O 0.33333333333333 0.55007078457796 0.20833333333333 15.999 > 37 62 O 0.33333333333333 0.55007078457796 0.70833333333333 15.999 > 37 63 O 0.55007078457796 0.33333333333333 0.04166666666667 15.999 > 39 64 O 0.55007078457796 0.33333333333333 0.54166666666667 15.999 > 39 65 O 0.55007078457796 0.21673745124463 0.29166666666667 15.999 > 41 66 O 0.55007078457796 0.21673745124463 0.79166666666667 15.999 > 41 67 O 0.11659588208871 0.11659588208871 0.37500000000000 15.999 > 43 68 O 0.11659588208871 0.11659588208871 0.87500000000000 15.999 > 43 69 O 0.33333333333333 0.78326254875537 0.45833333333333 15.999 > 45 70 O 0.33333333333333 0.78326254875537 0.95833333333333 15.999 > 45 71 O 0.11659588208871 0.00000000000000 0.12500000000000 15.999 > 47 72 O 0.11659588208871 0.00000000000000 0.62500000000000 15.999 > 47 73 O 0.33333333333333 0.89831947784489 0.20833333333333 15.999 > 49 74 O 0.33333333333333 0.89831947784489 0.70833333333333 15.999 > 49 75 O 0.23165281117822 0.00000000000000 0.37500000000000 15.999 > 51 76 O 0.23165281117822 0.00000000000000 0.87500000000000 15.999 > 51 77 O 0.43501385548844 0.10168052215511 0.04166666666667 15.999 > 53 78 O 0.43501385548844 0.10168052215511 0.54166666666667 15.999 > 53 79 O 0.33333333333333 0.43501385548844 0.45833333333333 15.999 > 55 80 O 0.33333333333333 0.43501385548844 0.95833333333333 15.999 > 55 81 O 0.43501385548844 0.33333333333333 0.29166666666667 15.999 > 57 82 O 0.43501385548844 0.33333333333333 0.79166666666667 15.999 > 57 83 O 0.23165281117822 0.23165281117822 0.12500000000000 15.999 > 59 84 O 0.23165281117822 0.23165281117822 0.62500000000000 15.999 > 59 85 O 0.00000000000000 0.88340411791129 0.37500000000000 15.999 > 37 86 O 0.00000000000000 0.88340411791129 0.87500000000000 15.999 > 37 87 O 0.21673745124463 0.66666666666667 0.20833333333333 15.999 > 39 88 O 0.21673745124463 0.66666666666667 0.70833333333333 15.999 > 39 89 O 0.21673745124463 0.55007078457796 0.45833333333333 15.999 > 41 90 O 0.21673745124463 0.55007078457796 0.95833333333333 15.999 > 41 91 O 0.78326254875537 0.44992921542204 0.04166666666667 15.999 > 43 92 O 0.78326254875537 0.44992921542204 0.54166666666667 15.999 > 43 93 O 0.00000000000000 0.11659588208871 0.12500000000000 15.999 > 45 94 O 0.00000000000000 0.11659588208871 0.62500000000000 15.999 > 45 95 O 0.78326254875537 0.33333333333333 0.29166666666667 15.999 > 47 96 O 0.78326254875537 0.33333333333333 0.79166666666667 15.999 > 47 97 O 0.00000000000000 0.23165281117822 0.37500000000000 15.999 > 49 98 O 0.00000000000000 0.23165281117822 0.87500000000000 15.999 > 49 99 O 0.89831947784489 0.33333333333333 0.04166666666667 15.999 > 51 100 O 0.89831947784489 0.33333333333333 0.54166666666667 15.999 > 51 101 O 0.10168052215511 0.43501385548844 0.20833333333333 15.999 > 53 102 O 0.10168052215511 0.43501385548844 0.70833333333333 15.999 > 53 103 O 0.00000000000000 0.76834718882178 0.12500000000000 15.999 > 55 104 O 0.00000000000000 0.76834718882178 0.62500000000000 15.999 > 55 105 O 0.10168052215511 0.66666666666667 0.45833333333333 15.999 > 57 106 O 0.10168052215511 0.66666666666667 0.95833333333333 15.999 > 57 107 O 0.89831947784489 0.56498614451156 0.29166666666667 15.999 > 59 108 O 0.89831947784489 0.56498614451156 0.79166666666667 15.999 > 59 109 Na 0.77102931280004 0.10436264613338 0.45833333333333 22.990 > 109 110 Na 0.77102931280004 0.10436264613338 0.95833333333333 22.990 > 109 111 Na 0.56230402053329 0.00000000000000 0.12500000000000 22.990 > 111 112 Na 0.56230402053329 0.00000000000000 0.62500000000000 22.990 > 111 113 Na 0.66666666666667 0.89563735386662 0.29166666666667 22.990 > 113 114 Na 0.66666666666667 0.89563735386662 0.79166666666667 22.990 > 113 115 Na 0.56230402053329 0.56230402053329 0.37500000000000 22.990 > 115 116 Na 0.56230402053329 0.56230402053329 0.87500000000000 22.990 > 115 117 Na 0.77102931280004 0.66666666666667 0.20833333333333 22.990 > 117 118 Na 0.77102931280004 0.66666666666667 0.70833333333333 22.990 > 117 119 Na 0.66666666666667 0.77102931280004 0.04166666666667 22.990 > 119 120 Na 0.66666666666667 0.77102931280004 0.54166666666667 22.990 > 119 121 Na 0.43769597946671 0.43769597946671 0.12500000000000 22.990 > 109 122 Na 0.43769597946671 0.43769597946671 0.62500000000000 22.990 > 109 123 Na 0.22897068719996 0.33333333333333 0.29166666666667 22.990 > 111 124 Na 0.22897068719996 0.33333333333333 0.79166666666667 22.990 > 111 125 Na 0.33333333333333 0.22897068719996 0.45833333333333 22.990 > 113 126 Na 0.33333333333333 0.22897068719996 0.95833333333333 22.990 > 113 127 Na 0.22897068719996 0.89563735386662 0.04166666666667 22.990 > 115 128 Na 0.22897068719996 0.89563735386662 0.54166666666667 22.990 > 115 129 Na 0.43769597946671 0.00000000000000 0.37500000000000 22.990 > 117 130 Na 0.43769597946671 0.00000000000000 0.87500000000000 22.990 > 117 131 Na 0.33333333333333 0.10436264613338 0.20833333333333 22.990 > 119 132 Na 0.33333333333333 0.10436264613338 0.70833333333333 22.990 > 119 133 Na 0.10436264613338 0.77102931280004 0.29166666666667 22.990 > 109 134 Na 0.10436264613338 0.77102931280004 0.79166666666667 22.990 > 109 135 Na 0.89563735386662 0.66666666666667 0.45833333333333 22.990 > 111 136 Na 0.89563735386662 0.66666666666667 0.95833333333333 22.990 > 111 137 Na 0.00000000000000 0.56230402053329 0.12500000000000 22.990 > 113 138 Na 0.00000000000000 0.56230402053329 0.62500000000000 22.990 > 113 139 Na 0.89563735386662 0.22897068719996 0.20833333333333 22.990 > 115 140 Na 0.89563735386662 0.22897068719996 0.70833333333333 22.990 > 115 141 Na 0.10436264613338 0.33333333333333 0.04166666666667 22.990 > 117 142 Na 0.10436264613338 0.33333333333333 0.54166666666667 22.990 > 117 143 Na 0.00000000000000 0.43769597946671 0.37500000000000 22.990 > 119 144 Na 0.00000000000000 0.43769597946671 0.87500000000000 22.990 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6234336 0.0000000 0.0000000 0.0000000 2.6234336 0.0000000 0.0000000 0.0000000 2.2349751 -------------------------- Born effective charges -------------------------- 1 B 2.2311021 0.3491972 -0.0093838 0.3491972 2.6343203 0.0054177 -0.0049888 0.0028803 0.7385788 2 B 2.2311021 0.3491972 -0.0093838 0.3491972 2.6343203 0.0054177 -0.0049888 0.0028803 0.7385788 3 B 2.8359294 -0.0000000 -0.0000000 0.0000000 2.0294930 -0.0108355 0.0000000 -0.0057606 0.7385788 4 B 2.2311021 -0.3491972 0.0093838 -0.3491972 2.6343203 0.0054177 0.0049888 0.0028803 0.7385788 5 B 2.8359294 -0.0000000 -0.0000000 0.0000000 2.0294930 -0.0108355 0.0000000 -0.0057606 0.7385788 6 B 2.2311021 -0.3491972 0.0093838 -0.3491972 2.6343203 0.0054177 0.0049888 0.0028803 0.7385788 7 O -2.1606878 -0.5307351 0.0173710 -0.5307351 -1.5478477 0.0100292 -0.0031571 -0.0018228 -0.7191712 8 O -1.2414276 -0.0000000 -0.0000000 0.0000000 -2.4671079 -0.0200583 0.0000000 0.0036455 -0.7191712 9 O -2.1606878 0.5307351 -0.0173710 0.5307351 -1.5478477 0.0100292 0.0031571 -0.0018228 -0.7191712 10 O -2.1606878 0.5307351 -0.0173710 0.5307351 -1.5478477 0.0100292 0.0031571 -0.0018228 -0.7191712 11 O -2.1606878 -0.5307351 0.0173710 -0.5307351 -1.5478477 0.0100292 -0.0031571 -0.0018228 -0.7191712 12 O -1.2414276 -0.0000000 -0.0000000 0.0000000 -2.4671079 -0.0200583 0.0000000 0.0036455 -0.7191712 13 O -1.4558621 0.4665839 0.0367231 0.4665839 -1.9946268 0.0212021 -0.0057287 -0.0033074 -1.0680214 14 O -2.2640091 0.0000000 -0.0000000 0.0000000 -1.1864797 -0.0424042 0.0000000 0.0066149 -1.0680214 15 O -1.4558621 -0.4665839 -0.0367231 -0.4665839 -1.9946268 0.0212021 0.0057287 -0.0033074 -1.0680214 16 O -1.4558621 0.4665839 0.0367231 0.4665839 -1.9946268 0.0212021 -0.0057287 -0.0033074 -1.0680214 17 O -2.2640091 0.0000000 -0.0000000 0.0000000 -1.1864797 -0.0424042 0.0000000 0.0066149 -1.0680214 18 O -1.4558621 -0.4665839 -0.0367231 -0.4665839 -1.9946268 0.0212021 0.0057287 -0.0033074 -1.0680214 19 Na 1.1886482 -0.0724815 0.0342268 -0.0724815 1.1049538 -0.0197609 -0.0006764 0.0003905 1.0486139 20 Na 1.0631066 0.0000000 0.0000000 0.0000000 1.2304954 0.0395217 0.0000000 -0.0007810 1.0486139 21 Na 1.1886482 0.0724815 -0.0342268 0.0724815 1.1049538 -0.0197609 0.0006764 0.0003905 1.0486139 22 Na 1.1886482 -0.0724815 0.0342268 -0.0724815 1.1049538 -0.0197609 -0.0006764 0.0003905 1.0486139 23 Na 1.0631066 0.0000000 0.0000000 0.0000000 1.2304954 0.0395217 0.0000000 -0.0007810 1.0486139 24 Na 1.1886482 0.0724815 -0.0342268 0.0724815 1.1049538 -0.0197609 0.0006764 0.0003905 1.0486139 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (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 9 ] 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: 0.65, Number of G-points: 303, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/85) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 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 1.554 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 0.000 0.000) 0.000 6.188 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.638 ( 0.000 0.000 0.000) 0.000 6.638 ( 0.000 0.000 0.000) 0.000 6.767 ( 0.000 0.000 0.000) 0.000 6.767 ( 0.000 0.000 0.000) 0.000 6.877 ( 0.000 0.000 0.000) 0.000 6.877 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 11.242 ( 0.000 0.000 0.000) 0.000 11.242 ( 0.000 0.000 0.000) 0.000 13.681 ( 0.000 0.000 0.000) 0.000 13.681 ( 0.000 0.000 0.000) 0.000 13.832 ( 0.000 0.000 0.000) 0.000 13.832 ( 0.000 0.000 0.000) 0.000 17.576 ( 0.000 0.000 0.000) 0.000 17.580 ( 0.000 0.000 0.000) 0.000 18.222 ( 0.000 0.000 0.000) 0.000 18.267 ( 0.000 0.000 0.000) 0.000 19.539 ( 0.000 0.000 0.000) 0.000 19.539 ( 0.000 0.000 0.000) 0.000 19.978 ( 0.000 0.000 0.000) 0.000 20.319 ( 0.000 0.000 0.000) 0.000 20.319 ( 0.000 0.000 0.000) 0.000 21.559 ( 0.000 0.000 0.000) 0.000 22.348 ( 0.000 0.000 0.000) 0.000 22.358 ( 0.000 0.000 0.000) 0.000 28.092 ( 0.000 0.000 0.000) 0.000 28.092 ( 0.000 0.000 0.000) 0.000 28.380 ( 0.000 0.000 0.000) 0.000 28.380 ( 0.000 0.000 0.000) 0.000 32.843 ( 0.000 0.000 0.000) 0.000 32.845 ( 0.000 0.000 0.000) 0.000 35.737 ( 0.000 0.000 0.000) 0.000 35.737 ( 0.000 0.000 0.000) 0.000 36.727 ( 0.000 0.000 0.000) 0.000 36.727 ( 0.000 0.000 0.000) 0.000 42.696 ( 0.000 0.000 0.000) 0.000 42.696 ( 0.000 0.000 0.000) 0.000 43.283 ( 0.000 0.000 0.000) 0.000 43.283 ( 0.000 0.000 0.000) 0.000 46.298 ( 0.000 0.000 0.000) 0.000 46.343 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/85) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 16.005 9.241 20.302) 27.454 0.666 ( 28.773 16.612 16.879) 37.266 0.960 ( 29.417 16.984 32.699) 47.149 1.820 ( 4.994 2.883 11.007) 12.426 2.703 ( 0.828 0.478 3.267) 3.404 3.075 ( 0.331 0.191 6.384) 6.395 3.473 ( -3.946 -2.278 -1.232) 4.720 3.644 ( 12.762 7.368 -12.462) 19.299 3.751 ( 1.221 0.705 -4.952) 5.149 3.761 ( 1.760 1.016 -3.642) 4.171 3.871 ( -2.362 -1.364 1.732) 3.230 3.967 ( 4.302 2.484 4.841) 6.936 4.118 ( -3.661 -2.114 -3.939) 5.778 4.121 ( -3.239 -1.870 -0.214) 3.747 4.201 ( -4.301 -2.483 4.078) 6.426 4.240 ( 0.786 0.454 -2.169) 2.352 4.295 ( 3.171 1.831 4.172) 5.550 4.680 ( -1.287 -0.743 -5.289) 5.493 4.718 ( -0.816 -0.471 1.919) 2.137 5.207 ( 1.422 0.821 -0.980) 1.913 5.237 ( 4.499 2.598 -2.585) 5.803 5.497 ( -3.006 -1.736 3.436) 4.884 5.534 ( -2.429 -1.402 0.516) 2.851 5.609 ( 3.729 2.153 2.940) 5.214 5.837 ( -3.846 -2.220 2.539) 5.115 5.878 ( -3.376 -1.949 -6.969) 7.985 6.294 ( -2.888 -1.667 10.095) 10.631 6.493 ( -2.028 -1.171 -8.764) 9.071 6.537 ( 1.604 0.926 -8.324) 8.528 6.673 ( -17.756 -10.251 10.393) 22.986 6.850 ( -0.140 -0.081 -2.236) 2.241 6.878 ( 0.460 0.266 7.599) 7.618 6.896 ( 4.269 2.465 6.879) 8.463 7.198 ( -0.915 -0.528 -0.802) 1.326 7.219 ( 1.866 1.078 -0.262) 2.171 8.373 ( 6.355 3.669 -9.668) 12.137 10.582 ( 0.601 0.347 -0.370) 0.787 10.627 ( 5.189 2.996 -2.629) 6.543 11.219 ( -3.057 -1.765 -0.343) 3.547 11.228 ( -0.987 -0.570 -0.860) 1.427 13.680 ( -0.449 -0.259 0.180) 0.548 13.692 ( 0.937 0.541 0.508) 1.196 13.823 ( -0.551 -0.318 -0.527) 0.827 13.841 ( 0.779 0.450 0.329) 0.958 17.582 ( 1.170 0.676 -0.369) 1.401 17.586 ( -0.561 -0.324 1.018) 1.207 18.221 ( -0.187 -0.108 0.064) 0.225 18.258 ( -0.850 -0.491 -0.319) 1.032 19.564 ( -0.029 -0.017 2.887) 2.887 19.566 ( 0.150 0.087 2.993) 2.998 20.296 ( -0.214 -0.124 -2.435) 2.448 20.300 ( 0.150 0.086 -2.220) 2.226 20.870 ( -51.180 -29.549 37.803) 70.154 21.544 ( 0.054 0.031 -1.809) 1.810 22.348 ( 0.058 0.033 -0.113) 0.131 22.358 ( -0.188 -0.109 0.099) 0.239 28.096 ( -0.433 -0.250 0.776) 0.923 28.117 ( 1.672 0.965 0.330) 1.958 28.372 ( -0.115 -0.066 -0.876) 0.886 28.372 ( 0.002 0.001 -0.941) 0.941 32.843 ( -0.003 -0.001 -0.028) 0.028 32.844 ( -0.041 -0.024 -0.020) 0.051 35.770 ( -0.763 -0.440 4.281) 4.371 35.783 ( -0.260 -0.150 5.343) 5.352 36.705 ( 2.324 1.342 -4.263) 5.037 37.297 ( 55.344 31.953 -45.527) 78.465 42.693 ( 0.399 0.230 -0.472) 0.660 43.208 ( 10.561 6.097 -14.237) 18.746 43.355 ( 4.986 2.879 4.329) 7.203 43.630 ( 86.961 50.207 -53.713) 113.877 46.272 ( -2.813 -1.624 -0.856) 3.359 46.322 ( 0.579 0.334 -2.850) 2.927 ======================= Grid point 2 (3/85) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 13.452 7.767 20.510) 25.728 1.292 ( 26.469 15.282 15.220) 34.143 1.834 ( 22.885 13.213 28.018) 38.514 2.163 ( 16.286 9.403 12.959) 22.838 2.797 ( 1.893 1.093 4.912) 5.376 3.183 ( -5.789 -3.342 6.047) 9.014 3.404 ( -1.974 -1.140 -0.305) 2.300 3.553 ( 2.381 1.375 -8.167) 8.618 3.643 ( -1.913 -1.105 -6.396) 6.767 3.703 ( 3.114 1.798 -6.163) 7.136 3.914 ( 0.995 0.575 4.185) 4.340 3.975 ( -8.560 -4.942 -2.150) 10.115 4.079 ( -4.697 -2.712 0.600) 5.457 4.100 ( 2.368 1.367 3.479) 4.425 4.223 ( 2.276 1.314 -1.438) 2.996 4.246 ( -2.551 -1.473 6.838) 7.446 4.386 ( 2.015 1.163 1.975) 3.052 4.604 ( 5.005 2.890 -5.079) 7.694 4.765 ( 4.009 2.314 1.449) 4.850 5.200 ( 4.690 2.707 -4.003) 6.734 5.233 ( 4.018 2.320 -3.874) 6.044 5.485 ( -5.155 -2.976 -1.413) 6.117 5.533 ( -0.643 -0.371 2.232) 2.353 5.700 ( 3.175 1.833 1.835) 4.100 5.702 ( -8.845 -5.106 -3.850) 10.914 5.828 ( -5.332 -3.078 2.564) 6.669 6.317 ( -3.930 -2.269 -3.819) 5.931 6.339 ( -0.531 -0.307 -6.454) 6.483 6.523 ( 0.959 0.554 6.156) 6.255 6.615 ( -8.501 -4.908 2.084) 10.035 6.792 ( 0.007 0.004 -3.672) 3.672 7.003 ( 0.131 0.075 6.155) 6.157 7.064 ( 3.997 2.308 4.820) 6.674 7.160 ( -1.283 -0.741 -2.098) 2.568 7.270 ( 7.688 4.439 0.420) 8.887 8.245 ( -5.843 -3.373 -5.175) 8.503 10.587 ( 1.401 0.809 -0.459) 1.682 10.652 ( 3.992 2.305 -1.174) 4.757 11.160 ( -5.213 -3.010 -0.351) 6.030 11.189 ( -1.687 -0.974 -1.569) 2.501 13.679 ( -0.609 -0.352 0.516) 0.872 13.720 ( 1.693 0.977 0.651) 2.060 13.802 ( -0.873 -0.504 -0.685) 1.219 13.857 ( 0.801 0.462 0.306) 0.974 17.593 ( 2.278 1.315 -0.845) 2.763 17.600 ( -1.238 -0.715 1.786) 2.288 18.219 ( -0.368 -0.213 0.071) 0.431 18.238 ( -1.124 -0.649 -0.432) 1.368 19.637 ( 0.027 0.016 5.401) 5.402 19.644 ( 0.277 0.160 5.520) 5.530 20.231 ( -0.241 -0.139 -4.527) 4.536 20.244 ( 0.140 0.081 -4.404) 4.407 20.909 ( -24.428 -14.104 20.703) 34.989 21.493 ( 0.204 0.118 -4.309) 4.315 22.346 ( 0.144 0.083 -0.201) 0.260 22.357 ( -0.380 -0.220 0.142) 0.461 28.111 ( -0.527 -0.304 1.657) 1.765 28.153 ( 1.376 0.795 1.403) 2.120 28.347 ( -0.052 -0.030 -1.855) 1.856 28.348 ( -0.152 -0.088 -1.520) 1.530 32.842 ( -0.027 -0.016 -0.050) 0.059 32.843 ( -0.094 -0.054 -0.042) 0.116 35.865 ( -1.572 -0.908 8.146) 8.346 35.915 ( -0.789 -0.456 10.384) 10.424 36.635 ( 3.894 2.248 -8.110) 9.273 37.145 ( 24.749 14.289 -28.746) 40.534 42.698 ( 1.124 0.649 0.128) 1.304 43.085 ( 5.224 3.016 -10.726) 12.305 43.538 ( 7.700 4.445 6.852) 11.225 43.787 ( 38.872 22.443 -18.631) 48.599 46.204 ( -5.200 -3.002 -0.968) 6.082 46.260 ( 1.094 0.632 -5.378) 5.524 ======================= Grid point 3 (4/85) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 11.565 6.677 20.127) 24.154 1.846 ( 22.838 13.186 12.769) 29.300 2.379 ( 11.583 6.688 10.536) 17.027 2.703 ( 15.645 9.033 21.722) 28.253 2.833 ( -2.892 -1.670 -5.760) 6.658 3.119 ( -8.707 -5.027 4.861) 11.168 3.429 ( -0.750 -0.433 -6.657) 6.713 3.440 ( 0.586 0.338 0.952) 1.168 3.516 ( 0.022 0.013 -5.680) 5.680 3.632 ( 2.746 1.585 -5.763) 6.578 3.881 ( -8.324 -4.806 4.624) 10.666 4.010 ( -2.624 -1.515 1.294) 3.294 4.064 ( 4.914 2.837 4.938) 7.522 4.147 ( 1.684 0.972 0.129) 1.949 4.231 ( -0.551 -0.318 0.166) 0.658 4.354 ( -1.674 -0.967 6.756) 7.027 4.414 ( 3.172 1.831 -1.896) 4.124 4.616 ( 6.766 3.906 -3.451) 8.541 4.866 ( 6.057 3.497 2.591) 7.458 5.191 ( 6.893 3.980 -5.055) 9.429 5.213 ( 1.251 0.722 -1.597) 2.154 5.354 ( -6.851 -3.955 -4.364) 9.035 5.510 ( -12.989 -7.499 -2.884) 15.273 5.522 ( -1.952 -1.127 -2.178) 3.134 5.751 ( 2.368 1.367 0.538) 2.787 5.805 ( -3.687 -2.128 1.692) 4.581 6.196 ( -3.185 -1.839 -3.467) 5.054 6.246 ( -1.023 -0.591 -4.206) 4.369 6.567 ( -2.630 -1.518 1.519) 3.395 6.662 ( -1.134 -0.655 9.091) 9.185 6.733 ( 0.110 0.064 -3.212) 3.215 7.069 ( -2.711 -1.565 -0.752) 3.220 7.116 ( 1.208 0.698 0.903) 1.662 7.147 ( 2.145 1.239 1.140) 2.727 7.429 ( 13.634 7.871 1.420) 15.807 8.057 ( -12.090 -6.980 -3.191) 14.321 10.604 ( 2.275 1.314 -0.085) 2.629 10.677 ( 2.632 1.520 -0.963) 3.189 11.091 ( -5.174 -2.987 0.327) 5.984 11.135 ( -1.774 -1.024 -2.015) 2.873 13.684 ( -0.521 -0.301 0.942) 1.118 13.741 ( 1.080 0.624 -0.890) 1.532 13.792 ( 0.113 0.065 0.791) 0.802 13.866 ( 0.175 0.101 -0.147) 0.250 17.608 ( 2.974 1.717 -1.316) 3.678 17.615 ( -2.030 -1.172 2.146) 3.178 18.214 ( -0.464 -0.268 0.038) 0.537 18.219 ( -0.753 -0.435 -0.324) 0.928 19.749 ( 0.159 0.092 7.180) 7.182 19.759 ( 0.230 0.133 7.098) 7.103 20.135 ( -0.088 -0.051 -6.095) 6.096 20.151 ( -0.026 -0.015 -6.331) 6.331 20.989 ( -13.894 -8.022 15.800) 22.518 21.397 ( 0.942 0.544 -7.496) 7.574 22.345 ( 0.282 0.163 -0.229) 0.398 22.353 ( -0.527 -0.304 0.140) 0.624 28.141 ( -0.319 -0.184 2.453) 2.480 28.195 ( 0.873 0.504 1.654) 1.937 28.308 ( -0.052 -0.030 -2.497) 2.498 28.317 ( -0.092 -0.053 -1.772) 1.775 32.841 ( -0.049 -0.028 -0.053) 0.077 32.841 ( -0.108 -0.063 -0.044) 0.133 36.010 ( -2.469 -1.426 11.133) 11.493 36.119 ( -1.937 -1.119 14.798) 14.966 36.519 ( 4.375 2.526 -11.032) 12.134 36.919 ( 13.768 7.949 -24.245) 28.993 42.728 ( 1.622 0.937 1.389) 2.332 42.969 ( 1.463 0.844 -7.326) 7.518 43.759 ( 6.820 3.938 7.353) 10.774 43.928 ( 21.141 12.206 -8.533) 25.860 46.122 ( -6.510 -3.759 0.335) 7.525 46.170 ( 1.990 1.149 -6.775) 7.154 ======================= Grid point 4 (5/85) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 10.911 6.299 18.481) 22.367 2.288 ( 15.867 9.161 9.102) 20.458 2.528 ( -3.994 -2.306 -0.148) 4.614 2.531 ( -8.271 -4.775 -16.261) 18.859 3.094 ( 3.784 2.185 7.345) 8.547 3.165 ( -5.712 -3.298 5.434) 8.546 3.408 ( -0.172 -0.099 -1.677) 1.688 3.414 ( 4.037 2.331 4.891) 6.756 3.438 ( 1.550 0.895 -4.689) 5.019 3.560 ( 0.363 0.209 -6.173) 6.187 3.924 ( -5.648 -3.261 8.476) 10.695 3.977 ( 2.261 1.305 -3.342) 4.241 4.160 ( 3.746 2.163 -2.154) 4.832 4.191 ( -4.441 -2.564 0.423) 5.146 4.313 ( 9.365 5.407 9.771) 14.574 4.412 ( -4.082 -2.356 4.138) 6.272 4.419 ( 5.629 3.250 -3.678) 7.469 4.567 ( -3.382 -1.952 -6.796) 7.837 5.000 ( 6.197 3.578 4.120) 8.257 5.170 ( -8.123 -4.690 -4.549) 10.425 5.200 ( 8.150 4.705 -4.639) 10.491 5.223 ( -1.959 -1.131 0.680) 2.362 5.352 ( -5.823 -3.362 2.055) 7.031 5.423 ( -3.023 -1.745 -4.619) 5.790 5.784 ( 0.517 0.299 0.989) 1.155 5.796 ( -0.473 -0.273 0.029) 0.547 6.133 ( -3.827 -2.210 1.412) 4.640 6.158 ( 0.752 0.434 -4.638) 4.719 6.605 ( 0.665 0.384 3.338) 3.425 6.674 ( -0.703 -0.406 -3.159) 3.262 6.813 ( 0.280 0.162 8.595) 8.601 6.961 ( -1.660 -0.958 -6.628) 6.900 7.164 ( -0.203 -0.117 2.140) 2.153 7.176 ( 1.578 0.911 -0.486) 1.886 7.632 ( 15.422 8.904 0.934) 17.833 7.844 ( -15.084 -8.709 -1.604) 17.491 10.639 ( 2.370 1.368 0.630) 2.808 10.674 ( -0.340 -0.196 -1.080) 1.149 11.058 ( -2.252 -1.300 1.473) 2.989 11.082 ( -0.677 -0.391 -2.073) 2.216 13.699 ( -0.290 -0.168 1.338) 1.379 13.722 ( 0.151 0.087 -1.566) 1.575 13.824 ( 1.134 0.655 1.289) 1.838 13.855 ( -0.670 -0.387 -0.787) 1.104 17.619 ( 3.135 1.810 -1.765) 4.027 17.622 ( -2.757 -1.592 2.095) 3.811 18.210 ( -0.166 -0.096 -0.111) 0.222 18.210 ( -0.290 -0.167 0.006) 0.335 19.885 ( 0.267 0.154 7.909) 7.915 19.890 ( 0.015 0.009 7.525) 7.525 20.019 ( 0.033 0.019 -7.077) 7.077 20.026 ( -0.187 -0.108 -7.605) 7.608 21.113 ( -7.286 -4.207 13.288) 15.728 21.261 ( 3.079 1.777 -10.687) 11.263 22.346 ( 0.448 0.259 -0.195) 0.553 22.349 ( -0.554 -0.320 0.150) 0.657 28.186 ( -0.016 -0.009 2.712) 2.712 28.220 ( 0.025 0.015 -0.247) 0.249 28.271 ( 0.279 0.161 -0.964) 1.016 28.286 ( -0.143 -0.082 -1.554) 1.563 32.839 ( -0.046 -0.026 -0.017) 0.055 32.839 ( -0.029 -0.017 -0.025) 0.042 36.184 ( -3.447 -1.990 12.796) 13.401 36.355 ( 3.605 2.082 -5.503) 6.900 36.382 ( -3.724 -2.150 11.327) 12.116 36.652 ( 7.971 4.602 -21.562) 23.445 42.786 ( 1.517 0.876 2.964) 3.443 42.868 ( -0.594 -0.343 -4.863) 4.911 43.935 ( 1.273 0.735 6.280) 6.450 43.994 ( 8.587 4.958 -5.622) 11.398 46.071 ( -5.965 -3.444 3.140) 7.570 46.090 ( 3.866 2.232 -5.970) 7.455 ======================= Grid point 10 (6/85) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 0.000 18.346 21.437) 28.216 0.965 ( -0.000 13.350 21.761) 25.530 1.612 ( -0.000 20.800 36.705) 42.189 2.027 ( 0.000 10.791 12.289) 16.354 2.778 ( -0.000 1.166 5.056) 5.189 3.235 ( -0.000 -0.803 11.140) 11.169 3.477 ( -0.000 -2.757 -2.495) 3.718 3.477 ( 0.000 -1.912 -4.138) 4.559 3.657 ( 0.000 1.250 -6.347) 6.468 3.672 ( 0.000 5.417 -7.050) 8.891 3.912 ( -0.000 -8.222 4.733) 9.487 4.043 ( -0.000 -5.758 1.836) 6.043 4.079 ( 0.000 3.069 1.297) 3.332 4.161 ( 0.000 2.942 2.448) 3.827 4.185 ( 0.000 2.271 -3.604) 4.260 4.291 ( -0.000 -2.663 4.928) 5.601 4.360 ( 0.000 3.050 3.478) 4.626 4.538 ( 0.000 0.423 -9.570) 9.579 4.727 ( 0.000 1.845 -0.232) 1.859 5.156 ( 0.000 2.524 -4.239) 4.933 5.183 ( 0.000 3.919 -2.638) 4.724 5.529 ( -0.000 -4.044 1.025) 4.172 5.569 ( -0.000 -0.970 2.286) 2.483 5.645 ( 0.000 2.719 0.664) 2.798 5.770 ( 0.000 -3.377 -5.043) 6.069 5.916 ( -0.000 -5.739 6.182) 8.435 6.346 ( 0.000 0.009 -6.219) 6.219 6.349 ( 0.000 -0.789 -10.346) 10.376 6.500 ( -0.000 -0.637 9.815) 9.835 6.748 ( -0.000 -5.979 -1.009) 6.063 6.758 ( 0.000 -1.656 -4.721) 5.003 7.005 ( -0.000 1.740 6.637) 6.861 7.019 ( -0.000 3.443 5.387) 6.393 7.184 ( 0.000 0.511 -2.368) 2.423 7.191 ( 0.000 2.257 -2.240) 3.180 8.277 ( -0.000 -3.954 -1.743) 4.321 10.579 ( 0.000 0.845 -1.081) 1.372 10.603 ( 0.000 2.695 0.402) 2.725 11.196 ( -0.000 -3.612 -1.402) 3.874 11.224 ( 0.000 -0.141 -0.976) 0.986 13.695 ( 0.000 0.123 0.684) 0.695 13.695 ( 0.000 0.363 0.660) 0.753 13.814 ( -0.000 -1.451 -0.471) 1.526 13.847 ( 0.000 1.587 0.281) 1.612 17.571 ( 0.000 1.249 -0.797) 1.482 17.612 ( -0.000 -0.632 1.899) 2.001 18.222 ( -0.000 -0.333 0.092) 0.346 18.252 ( -0.000 -1.232 -0.432) 1.305 19.638 ( -0.000 0.076 5.388) 5.388 19.639 ( -0.000 0.186 5.409) 5.412 20.234 ( 0.000 -0.359 -4.536) 4.550 20.242 ( 0.000 0.301 -4.413) 4.424 21.228 ( -0.000 -27.548 10.616) 29.523 21.491 ( 0.000 0.108 -4.410) 4.411 22.345 ( 0.000 0.013 -0.191) 0.191 22.360 ( -0.000 -0.213 0.153) 0.262 28.126 ( 0.000 0.484 1.581) 1.653 28.126 ( 0.000 0.536 1.551) 1.641 28.348 ( 0.000 -0.176 -1.744) 1.753 28.349 ( 0.000 -0.052 -1.622) 1.623 32.842 ( 0.000 0.006 -0.045) 0.046 32.844 ( -0.000 -0.040 -0.033) 0.052 35.879 ( -0.000 -2.747 8.730) 9.152 35.925 ( -0.000 2.003 9.984) 10.183 36.587 ( 0.000 1.794 -8.177) 8.371 36.798 ( 0.000 33.760 -18.912) 38.696 42.696 ( 0.000 2.558 -0.366) 2.584 42.898 ( 0.000 35.945 -13.157) 38.277 43.428 ( -0.000 1.854 7.096) 7.335 43.473 ( 0.000 8.033 7.050) 10.688 46.250 ( 0.000 0.374 -5.282) 5.295 46.254 ( -0.000 -3.160 -1.131) 3.356 ======================= Grid point 11 (7/85) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 6.485 14.525 20.759) 26.153 1.462 ( 12.645 10.074 19.146) 25.059 2.257 ( 2.552 23.157 15.161) 27.796 2.444 ( 8.625 9.557 28.426) 31.205 2.869 ( -0.553 0.313 3.318) 3.379 3.298 ( -8.567 -7.230 -2.976) 11.599 3.377 ( 1.765 -7.540 -1.665) 7.921 3.461 ( 1.949 0.591 1.224) 2.376 3.553 ( -2.043 2.644 -3.670) 4.963 3.589 ( 1.147 5.952 -6.703) 9.037 3.965 ( -1.431 -9.123 3.064) 9.730 3.998 ( 2.100 -6.591 3.905) 7.943 4.084 ( -4.095 1.377 -1.078) 4.452 4.174 ( -5.030 3.365 0.574) 6.079 4.243 ( 0.889 3.999 2.869) 5.001 4.369 ( -0.155 0.239 5.548) 5.555 4.405 ( -0.852 2.724 0.018) 2.854 4.443 ( 8.717 4.268 -5.890) 11.353 4.764 ( 3.881 3.378 1.370) 5.325 5.104 ( 2.223 3.388 -4.507) 6.061 5.171 ( 1.982 4.715 -2.582) 5.729 5.479 ( -4.378 -6.064 -1.768) 7.685 5.570 ( -4.130 -0.560 -0.558) 4.205 5.666 ( -2.000 -6.342 -1.968) 6.935 5.675 ( 4.787 -1.477 0.195) 5.014 5.954 ( -10.415 -4.534 4.582) 12.248 6.183 ( 4.004 -4.172 -6.669) 8.827 6.266 ( -0.745 3.243 -4.346) 5.473 6.619 ( -1.482 -4.602 0.939) 4.925 6.682 ( -1.919 0.684 4.025) 4.512 6.721 ( 1.244 -0.044 -1.221) 1.744 7.099 ( 0.412 1.510 -0.789) 1.753 7.111 ( -1.417 1.266 2.500) 3.140 7.117 ( 0.400 2.047 -2.030) 2.911 7.212 ( 8.095 6.018 -0.621) 10.106 8.200 ( -3.516 -9.398 -1.382) 10.129 10.568 ( 1.326 0.116 -0.940) 1.630 10.636 ( 1.153 3.768 0.434) 3.964 11.140 ( -0.834 -5.115 -1.581) 5.418 11.190 ( -2.473 -0.106 -1.319) 2.805 13.698 ( -1.032 -0.294 0.946) 1.431 13.721 ( 1.079 0.998 0.355) 1.512 13.796 ( -0.198 -1.490 -0.130) 1.509 13.862 ( 0.142 1.677 0.176) 1.692 17.568 ( 1.144 1.751 -1.163) 2.393 17.643 ( -0.816 -1.003 2.422) 2.746 18.220 ( -0.159 -0.612 0.059) 0.635 18.233 ( -0.511 -1.330 -0.516) 1.516 19.748 ( -0.059 0.189 7.097) 7.100 19.753 ( 0.345 0.256 7.048) 7.062 20.137 ( -0.072 -0.316 -6.214) 6.223 20.150 ( 0.046 0.262 -6.265) 6.270 21.229 ( -8.873 -15.427 9.667) 20.253 21.386 ( 0.278 0.243 -8.045) 8.053 22.341 ( 0.078 0.066 -0.260) 0.279 22.360 ( -0.209 -0.309 0.140) 0.398 28.152 ( -0.838 0.207 2.280) 2.438 28.173 ( 1.330 0.605 1.982) 2.462 28.309 ( -0.130 -0.294 -2.474) 2.495 28.317 ( 0.091 0.050 -2.040) 2.043 32.841 ( -0.028 0.000 -0.050) 0.057 32.843 ( -0.062 -0.061 -0.047) 0.099 36.040 ( -0.715 -3.643 11.910) 12.475 36.146 ( -1.000 2.670 14.262) 14.544 36.448 ( 3.057 1.535 -10.390) 10.938 36.669 ( 9.133 19.049 -19.100) 28.480 42.712 ( 0.104 4.708 0.250) 4.716 42.894 ( 4.809 18.231 -8.881) 20.842 43.617 ( 7.471 2.014 8.234) 11.299 43.681 ( 3.449 6.878 9.461) 12.195 46.145 ( 0.603 0.378 -7.041) 7.077 46.207 ( -2.400 -4.279 -0.264) 4.914 ======================= Grid point 12 (8/85) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 7.735 10.880 18.860) 23.106 1.945 ( 15.392 6.287 15.571) 22.779 2.551 ( -0.841 12.250 7.130) 14.199 2.731 ( -11.096 -5.918 -9.438) 15.723 3.052 ( 3.295 8.986 18.439) 20.775 3.186 ( 5.924 -8.130 -1.954) 10.247 3.315 ( 3.452 -2.602 1.541) 4.589 3.450 ( -1.918 3.252 -1.892) 4.223 3.512 ( -5.364 8.157 -2.602) 10.104 3.550 ( -3.589 3.364 -1.433) 5.123 3.913 ( 2.235 -6.416 -2.981) 7.420 4.026 ( -4.163 -5.493 2.290) 7.263 4.127 ( 0.062 2.230 -0.536) 2.295 4.167 ( 3.275 -0.397 7.899) 8.560 4.307 ( -1.804 2.264 2.568) 3.870 4.348 ( -2.186 3.054 -3.704) 5.275 4.458 ( 0.281 2.115 1.342) 2.520 4.526 ( 6.345 3.448 1.744) 7.429 4.878 ( 6.182 3.893 3.639) 8.162 5.084 ( 3.777 3.727 -3.006) 6.099 5.181 ( 3.144 5.199 -2.419) 6.540 5.343 ( -8.426 -6.025 -1.647) 10.489 5.480 ( -3.235 -4.741 -3.598) 6.774 5.556 ( -9.053 -8.823 1.113) 12.690 5.746 ( 2.961 -0.641 2.769) 4.104 5.838 ( -5.630 -2.463 -3.415) 7.031 6.137 ( 1.702 -0.262 -5.278) 5.552 6.200 ( -2.638 -4.232 1.110) 5.109 6.604 ( -0.663 0.046 1.951) 2.061 6.673 ( 0.712 1.198 -2.978) 3.288 6.809 ( -0.310 -0.059 6.624) 6.631 6.978 ( -0.452 0.863 -8.879) 8.932 7.131 ( 4.054 2.393 -1.605) 4.974 7.173 ( -0.868 1.486 2.842) 3.323 7.349 ( 12.979 6.808 -0.025) 14.656 8.064 ( -8.161 -11.064 -1.437) 13.823 10.577 ( 3.673 -0.090 -0.610) 3.724 10.671 ( -0.074 3.819 0.420) 3.843 11.080 ( -0.273 -4.830 -1.333) 5.018 11.137 ( -3.737 -0.172 -1.141) 3.912 13.706 ( -0.181 -0.740 0.658) 1.007 13.725 ( -0.657 0.276 -0.331) 0.786 13.805 ( 1.095 0.033 1.043) 1.512 13.868 ( -0.740 1.349 -0.203) 1.552 17.570 ( 1.972 1.987 -1.477) 3.166 17.667 ( -1.843 -1.426 2.484) 3.406 18.214 ( -0.267 -1.001 -0.329) 1.087 18.215 ( -0.231 -0.788 -0.077) 0.825 19.881 ( 0.126 0.263 7.801) 7.807 19.887 ( 0.295 0.201 7.584) 7.593 20.018 ( 0.122 -0.200 -7.211) 7.215 20.029 ( -0.120 0.168 -7.563) 7.566 21.219 ( 1.406 0.629 -12.091) 12.189 21.256 ( -7.061 -8.239 9.299) 14.290 22.339 ( 0.250 0.164 -0.263) 0.398 22.358 ( -0.374 -0.362 0.109) 0.532 28.190 ( -0.482 0.097 2.626) 2.672 28.217 ( 0.424 0.280 1.129) 1.238 28.263 ( 0.359 -0.101 -2.102) 2.135 28.284 ( 0.306 0.172 -1.906) 1.938 32.840 ( -0.054 -0.006 -0.038) 0.066 32.841 ( -0.084 -0.067 -0.046) 0.117 36.228 ( -0.004 -3.372 9.928) 10.484 36.286 ( 1.594 1.619 -7.243) 7.591 36.440 ( -0.715 1.973 14.983) 15.130 36.499 ( 6.247 10.666 -16.295) 20.453 42.760 ( 1.176 5.937 1.296) 6.189 42.865 ( 0.648 10.189 -5.890) 11.787 43.834 ( 7.071 0.968 6.591) 9.715 43.917 ( 0.888 2.973 11.759) 12.161 46.032 ( 2.147 0.836 -7.248) 7.606 46.166 ( -3.826 -4.606 1.970) 6.303 ======================= Grid point 13 (9/85) ======================= q-point: (-0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -0.994 -1.874 -4.680) 5.138 2.329 ( 10.745 4.965 9.277) 15.039 2.371 ( -5.429 -1.446 0.451) 5.636 2.584 ( -9.208 -6.782 3.354) 11.918 3.084 ( 4.517 3.401 -5.615) 7.969 3.298 ( -6.248 2.183 3.287) 7.390 3.393 ( 0.489 2.720 -2.706) 3.868 3.426 ( -4.695 3.410 -3.961) 7.026 3.507 ( -2.743 5.969 2.322) 6.967 3.559 ( -1.770 5.601 9.496) 11.166 3.825 ( 2.977 -2.041 -7.669) 8.476 3.995 ( 1.228 -6.362 0.414) 6.492 4.159 ( -0.842 2.282 1.936) 3.109 4.248 ( 1.142 3.431 -4.124) 5.484 4.295 ( 0.129 2.480 -1.598) 2.953 4.415 ( 4.898 -5.238 6.413) 9.620 4.466 ( -3.445 -0.773 -0.001) 3.531 4.571 ( -4.621 2.214 3.394) 6.146 5.025 ( 6.028 4.089 2.726) 7.777 5.097 ( -1.832 -1.502 -2.393) 3.368 5.149 ( 1.762 4.798 0.159) 5.113 5.312 ( -1.333 -2.162 4.749) 5.386 5.372 ( -2.724 -3.590 -1.347) 4.703 5.458 ( -10.162 -4.575 3.082) 11.563 5.765 ( 1.951 -2.704 -1.554) 3.679 5.789 ( 0.278 -1.435 0.185) 1.474 6.057 ( 4.162 0.794 -3.669) 5.605 6.195 ( -3.587 -3.176 2.862) 5.581 6.622 ( -0.978 0.977 -3.366) 3.639 6.654 ( 1.001 1.818 2.004) 2.885 6.808 ( 0.888 0.844 -10.547) 10.617 6.919 ( 2.476 1.253 4.127) 4.973 7.151 ( 1.944 1.485 -1.146) 2.701 7.204 ( -1.406 0.795 1.084) 1.945 7.527 ( 17.612 5.848 0.408) 18.562 7.886 ( -11.161 -10.721 -1.832) 15.584 10.613 ( 5.322 -0.663 -0.219) 5.368 10.685 ( -2.383 2.362 0.706) 3.429 11.040 ( 0.708 -1.479 -1.933) 2.534 11.095 ( -2.377 -0.589 0.611) 2.524 13.694 ( 0.441 -1.010 -1.230) 1.652 13.730 ( -0.958 -0.068 1.674) 1.930 13.838 ( 1.088 0.750 0.774) 1.532 13.855 ( -1.860 1.009 -0.466) 2.167 17.573 ( 2.336 1.891 -1.700) 3.453 17.677 ( -2.842 -1.761 2.145) 3.973 18.204 ( 0.250 -0.528 -0.237) 0.631 18.210 ( -0.076 -0.772 0.050) 0.778 19.886 ( 0.259 -0.159 -7.686) 7.692 19.891 ( -0.235 0.161 -7.873) 7.878 20.019 ( 0.088 0.035 7.126) 7.126 20.022 ( 0.260 0.265 7.526) 7.535 21.006 ( 4.058 1.500 -15.604) 16.193 21.329 ( -3.880 -3.748 8.269) 9.873 22.339 ( 0.455 0.261 -0.210) 0.564 22.354 ( -0.430 -0.342 0.122) 0.563 28.189 ( -0.370 -0.227 -2.769) 2.803 28.222 ( -0.209 0.036 0.478) 0.523 28.270 ( 0.389 0.137 0.540) 0.679 28.278 ( 0.753 0.387 1.573) 1.786 32.839 ( -0.031 -0.002 -0.022) 0.038 32.839 ( -0.029 -0.025 -0.003) 0.039 36.113 ( 3.967 0.679 -11.835) 12.501 36.282 ( 5.019 7.708 -17.012) 19.339 36.439 ( -3.723 -4.380 13.806) 14.955 36.766 ( -4.159 1.071 21.212) 21.642 42.812 ( -0.707 5.921 -3.402) 6.865 42.849 ( 0.686 7.254 2.153) 7.598 43.951 ( -0.402 -2.000 2.953) 3.589 44.127 ( -5.260 -2.598 14.345) 15.498 45.962 ( 5.154 2.038 -5.059) 7.504 46.166 ( -3.840 -3.868 4.837) 7.287 ======================= Grid point 14 (10/85) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -14.948 -3.329 -18.257) 23.829 2.166 ( -11.978 -22.775 -9.910) 27.575 2.531 ( 2.253 0.494 1.186) 2.593 2.773 ( 1.207 2.793 13.191) 13.538 2.999 ( -8.568 6.046 -10.211) 14.636 3.105 ( -15.767 12.807 -7.968) 21.820 3.372 ( 1.609 -6.385 2.029) 6.890 3.483 ( 4.984 0.652 3.975) 6.409 3.543 ( -4.658 3.822 1.652) 6.248 3.678 ( -1.493 1.891 3.335) 4.114 3.727 ( 2.994 1.116 -2.993) 4.378 3.974 ( 1.059 5.379 -3.673) 6.599 4.162 ( -4.206 -8.903 -3.829) 10.565 4.176 ( -1.225 -2.577 0.667) 2.930 4.260 ( 2.111 0.521 -4.253) 4.777 4.376 ( -9.246 2.617 0.960) 9.657 4.457 ( 0.252 -4.252 -0.308) 4.271 4.663 ( 0.628 1.078 3.331) 3.557 4.974 ( -5.385 -2.949 -2.997) 6.832 5.151 ( 5.847 3.891 3.422) 7.812 5.290 ( -0.667 -2.550 5.450) 6.054 5.323 ( 4.179 1.501 3.657) 5.752 5.366 ( -8.127 0.144 3.987) 9.053 5.483 ( 2.270 1.124 3.697) 4.482 5.741 ( 2.261 -2.625 -2.554) 4.304 5.782 ( 0.688 -0.767 0.188) 1.047 6.112 ( 5.100 -1.063 3.617) 6.342 6.213 ( 1.529 3.308 0.972) 3.771 6.548 ( -0.214 -0.954 -4.415) 4.522 6.629 ( 1.925 2.989 -8.885) 9.570 6.724 ( 0.983 0.843 1.259) 1.805 7.007 ( 3.874 2.358 0.907) 4.625 7.137 ( -0.773 0.596 -1.273) 1.604 7.193 ( -2.580 0.635 -0.613) 2.726 7.676 ( -11.187 -9.539 -2.934) 14.992 7.758 ( 18.321 3.376 2.834) 18.844 10.635 ( 1.078 -1.078 -0.540) 1.617 10.699 ( -0.731 -0.111 2.160) 2.283 11.011 ( 2.160 0.777 -2.071) 3.092 11.114 ( 0.538 1.120 1.896) 2.267 13.673 ( 0.758 -1.086 -0.988) 1.652 13.755 ( -0.542 -0.148 1.884) 1.966 13.820 ( -2.725 0.793 -0.983) 3.004 13.865 ( 0.369 0.739 0.432) 0.933 17.573 ( 2.233 1.500 -1.750) 3.209 17.670 ( -3.489 -1.826 1.583) 4.244 18.204 ( 0.622 -0.235 -0.089) 0.671 18.209 ( 0.315 -0.476 0.248) 0.622 19.752 ( -0.105 -0.080 -7.289) 7.290 19.760 ( 0.111 0.056 -7.204) 7.205 20.134 ( 0.014 -0.018 6.032) 6.032 20.148 ( 0.224 0.179 6.349) 6.356 20.777 ( 8.353 2.788 -18.395) 20.394 21.421 ( -1.544 -1.228 6.368) 6.667 22.342 ( 0.588 0.293 -0.154) 0.674 22.351 ( -0.379 -0.257 0.171) 0.489 28.139 ( -0.004 0.035 -2.592) 2.592 28.205 ( -0.224 -0.174 -1.503) 1.529 28.305 ( 0.286 -0.077 2.282) 2.301 28.314 ( 0.272 0.405 1.770) 1.836 32.839 ( 0.065 -0.010 0.012) 0.067 32.840 ( 0.030 0.056 0.039) 0.074 35.954 ( 3.389 -0.275 -10.265) 10.814 36.075 ( 2.616 5.101 -14.293) 15.400 36.608 ( -4.841 -3.992 12.270) 13.782 37.109 ( -6.383 0.017 23.182) 24.045 42.768 ( -2.565 4.165 -2.284) 5.399 42.957 ( 1.972 7.421 3.664) 8.508 43.903 ( -8.322 -5.315 -1.192) 9.946 44.295 ( -15.560 -8.190 19.900) 26.556 45.981 ( 7.966 3.041 -1.614) 8.679 46.218 ( -3.047 -2.501 6.516) 7.616 ======================= Grid point 15 (11/85) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -16.205 -0.645 -19.108) 25.063 1.693 ( -16.230 -28.217 -12.399) 34.833 2.398 ( -26.362 10.377 -9.856) 29.996 2.544 ( -23.222 -11.408 -10.287) 27.843 2.867 ( -6.867 3.273 -4.715) 8.950 3.096 ( 0.094 8.812 2.890) 9.274 3.385 ( 1.087 -3.759 -0.420) 3.936 3.577 ( -0.831 0.584 6.966) 7.040 3.589 ( 3.935 -0.810 4.215) 5.823 3.759 ( 10.325 2.146 0.167) 10.547 3.779 ( -3.983 3.350 6.173) 8.075 3.958 ( -0.398 5.520 -3.434) 6.513 4.014 ( -1.384 -7.270 -1.159) 7.491 4.134 ( -1.268 -1.296 -1.634) 2.441 4.199 ( 2.478 -0.944 -6.128) 6.678 4.335 ( -9.037 2.253 2.261) 9.584 4.414 ( -0.290 -2.120 -2.574) 3.347 4.671 ( -1.447 -1.899 -0.155) 2.392 4.860 ( -5.520 -2.655 -2.484) 6.610 5.277 ( -0.045 -1.416 3.990) 4.234 5.316 ( -6.032 -1.433 4.852) 7.873 5.389 ( 3.616 1.863 3.040) 5.078 5.496 ( 7.405 0.959 2.734) 7.951 5.543 ( 1.051 3.016 0.927) 3.326 5.718 ( 2.385 -2.815 -0.841) 3.784 5.775 ( 0.085 2.115 -1.483) 2.584 6.226 ( 5.209 0.894 1.843) 5.597 6.290 ( 5.431 4.681 1.441) 7.314 6.464 ( 4.396 -3.643 -4.725) 7.411 6.549 ( -0.005 3.860 -3.047) 4.917 6.773 ( 1.645 -0.231 2.479) 2.985 7.012 ( 0.039 3.102 -4.248) 5.261 7.132 ( -1.787 -0.140 -0.544) 1.873 7.148 ( -1.543 1.421 -0.281) 2.116 7.456 ( -11.197 -7.632 -3.972) 14.121 8.016 ( 18.219 0.758 5.066) 18.925 10.622 ( -1.514 -0.474 0.133) 1.592 10.719 ( -2.458 -2.415 2.162) 4.068 11.033 ( 6.732 1.456 -0.873) 6.942 11.168 ( 0.897 2.740 1.927) 3.468 13.663 ( 1.223 -1.230 -0.572) 1.826 13.770 ( -3.347 0.275 0.368) 3.379 13.792 ( -0.287 0.535 0.636) 0.879 13.869 ( -0.350 0.352 -0.259) 0.560 17.570 ( 1.837 0.955 -1.508) 2.562 17.650 ( -3.577 -1.533 0.971) 4.010 18.209 ( 0.701 -0.034 -0.030) 0.703 18.220 ( 0.753 -0.178 0.601) 0.980 19.638 ( -0.050 -0.014 -5.510) 5.510 19.646 ( 0.063 -0.020 -5.737) 5.738 20.228 ( 0.118 0.036 4.502) 4.504 20.245 ( 0.076 0.047 4.391) 4.392 20.548 ( 13.295 3.799 -21.844) 25.852 21.499 ( -0.463 -0.196 3.981) 4.012 22.347 ( 0.586 0.232 -0.120) 0.641 22.350 ( -0.285 -0.150 0.188) 0.373 28.103 ( 0.357 0.336 -1.785) 1.851 28.172 ( -0.688 -0.515 -1.453) 1.688 28.341 ( 0.442 -0.126 1.546) 1.613 28.349 ( -0.090 0.357 1.814) 1.851 32.841 ( 0.130 -0.006 0.034) 0.135 32.842 ( 0.059 0.083 0.053) 0.115 35.823 ( 2.787 -1.032 -7.435) 8.007 35.898 ( 0.989 3.494 -10.311) 10.932 36.726 ( -5.533 -3.212 8.882) 10.946 37.454 ( -8.555 -0.955 24.823) 26.273 42.734 ( -2.619 2.741 -0.959) 3.910 43.085 ( 2.614 7.399 3.704) 8.677 43.725 ( -12.193 -6.420 -3.644) 14.254 44.488 ( -28.717 -12.224 34.295) 46.370 46.070 ( 8.592 2.855 0.580) 9.073 46.294 ( -2.534 -1.380 5.867) 6.539 ======================= Grid point 16 (12/85) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -18.689 -0.020 -18.647) 26.401 1.164 ( -21.685 -23.654 -10.566) 33.784 1.806 ( -51.698 2.972 -12.610) 53.297 2.178 ( -26.710 -4.451 -4.704) 27.484 2.737 ( -3.854 0.831 -4.019) 5.630 3.094 ( -2.218 0.884 -3.448) 4.194 3.409 ( 1.928 2.552 1.657) 3.602 3.695 ( 1.426 0.348 5.895) 6.075 3.742 ( 3.395 -2.446 7.588) 8.665 3.817 ( -0.827 0.728 1.805) 2.115 3.871 ( -0.490 -2.421 2.254) 3.344 3.952 ( 6.518 -1.755 0.837) 6.802 4.033 ( 3.910 2.868 1.502) 5.077 4.094 ( -0.362 1.817 -3.774) 4.204 4.121 ( 3.090 2.333 -1.825) 4.280 4.306 ( -3.411 -0.911 -1.026) 3.677 4.353 ( -6.304 -0.058 1.754) 6.543 4.659 ( 0.581 -1.490 0.884) 1.827 4.752 ( -4.061 -0.544 -4.237) 5.895 5.250 ( -2.390 -2.238 -2.880) 4.360 5.345 ( -6.389 -2.124 3.752) 7.708 5.429 ( 4.090 -1.796 -3.407) 5.618 5.523 ( -1.083 3.894 1.971) 4.497 5.676 ( -2.837 -0.721 -2.827) 4.070 5.686 ( 9.600 2.846 2.143) 10.240 5.812 ( 3.799 0.867 4.065) 5.631 6.206 ( 5.809 1.255 -9.048) 10.825 6.374 ( 9.332 3.458 -6.479) 11.876 6.487 ( 2.919 -3.280 6.397) 7.759 6.566 ( -0.016 2.145 3.192) 3.846 6.823 ( 1.135 -2.266 1.411) 2.901 6.936 ( -3.005 3.746 -3.927) 6.203 7.020 ( -7.981 -1.095 -4.688) 9.321 7.184 ( 0.651 1.424 1.329) 2.054 7.285 ( -5.462 -3.546 -2.265) 6.894 8.274 ( 15.445 -0.939 6.492) 16.780 10.611 ( -1.809 0.298 0.411) 1.879 10.712 ( -3.691 -2.602 2.406) 5.117 11.106 ( 8.205 0.744 0.013) 8.239 11.219 ( 0.222 2.739 1.516) 3.139 13.662 ( 1.508 -1.189 -0.259) 1.937 13.737 ( -3.838 0.871 0.022) 3.935 13.816 ( 0.134 0.084 1.273) 1.283 13.855 ( -0.715 0.013 -0.745) 1.032 17.567 ( 1.380 0.422 -0.906) 1.704 17.624 ( -3.114 -0.923 0.390) 3.271 18.214 ( 0.555 0.038 -0.029) 0.557 18.241 ( 0.875 -0.003 0.919) 1.269 19.563 ( 0.095 -0.045 -2.983) 2.985 19.567 ( 0.041 0.043 -3.244) 3.244 20.276 ( 14.261 2.781 -26.488) 30.211 20.292 ( 0.346 0.153 2.186) 2.219 20.302 ( 0.197 -0.017 1.680) 1.692 21.546 ( -0.174 0.015 1.774) 1.783 22.350 ( -0.192 -0.065 0.128) 0.240 22.351 ( 0.468 0.121 -0.078) 0.489 28.087 ( 0.569 0.458 -0.798) 1.082 28.140 ( -0.928 -0.585 -0.827) 1.374 28.366 ( 0.416 -0.038 0.857) 0.953 28.375 ( -0.221 0.150 1.056) 1.089 32.842 ( 0.104 -0.007 0.026) 0.108 32.843 ( 0.057 0.052 0.033) 0.084 35.741 ( 2.221 -1.182 -3.830) 4.582 35.779 ( 0.187 2.169 -5.499) 5.914 36.778 ( -5.357 -1.884 4.549) 7.276 37.812 ( -7.491 -0.751 25.388) 26.481 42.716 ( -1.930 1.412 -0.056) 2.392 43.201 ( 3.029 5.598 2.068) 6.692 43.513 ( -11.920 -4.783 -3.322) 13.266 44.933 ( -35.936 -10.093 62.208) 72.547 46.173 ( 7.261 1.741 0.973) 7.529 46.350 ( -2.476 -0.709 3.708) 4.515 ======================= Grid point 17 (13/85) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -24.287 -0.000 0.000) 24.287 0.735 ( -31.440 -0.000 0.000) 31.440 1.151 ( -60.567 -0.000 0.000) 60.567 1.839 ( -28.568 -0.000 0.000) 28.568 2.681 ( -1.277 -0.000 0.000) 1.277 3.032 ( -2.327 -0.000 0.000) 2.327 3.464 ( 3.830 0.000 -0.000) 3.830 3.772 ( 1.176 0.000 -0.000) 1.176 3.799 ( -1.565 -0.000 0.000) 1.565 3.865 ( 2.547 0.000 -0.000) 2.547 3.871 ( 0.854 0.000 -0.000) 0.854 4.017 ( 4.875 0.000 -0.000) 4.875 4.086 ( 6.746 0.000 -0.000) 6.746 4.137 ( 2.662 0.000 -0.000) 2.662 4.182 ( 3.989 0.000 -0.000) 3.989 4.230 ( -1.440 -0.000 0.000) 1.440 4.370 ( -9.441 -0.000 0.000) 9.441 4.605 ( -3.825 -0.000 0.000) 3.825 4.695 ( 3.456 0.000 -0.000) 3.456 5.150 ( -2.066 -0.000 0.000) 2.066 5.308 ( -6.814 -0.000 0.000) 6.814 5.422 ( 3.127 0.000 -0.000) 3.127 5.572 ( -3.145 -0.000 0.000) 3.145 5.581 ( -2.522 -0.000 0.000) 2.522 5.775 ( 6.353 0.000 -0.000) 6.353 5.941 ( 4.525 0.000 -0.000) 4.525 6.138 ( 4.784 0.000 -0.000) 4.784 6.325 ( 3.616 0.000 -0.000) 3.616 6.601 ( 3.645 0.000 -0.000) 3.645 6.629 ( 0.998 0.000 -0.000) 0.998 6.796 ( -2.579 -0.000 0.000) 2.579 6.862 ( -7.399 -0.000 0.000) 7.399 6.901 ( -3.740 -0.000 0.000) 3.740 7.207 ( 0.367 0.000 -0.000) 0.367 7.229 ( -1.837 -0.000 0.000) 1.837 8.493 ( 13.603 0.000 -0.000) 13.603 10.600 ( -1.692 -0.000 0.000) 1.692 10.712 ( -1.687 -0.000 0.000) 1.687 11.179 ( 6.472 0.000 -0.000) 6.472 11.245 ( -0.184 -0.000 0.000) 0.184 13.669 ( 1.262 0.000 -0.000) 1.262 13.710 ( -2.948 -0.000 0.000) 2.948 13.834 ( -0.259 -0.000 0.000) 0.259 13.836 ( -0.313 -0.000 0.000) 0.313 17.571 ( 0.973 0.000 -0.000) 0.973 17.598 ( -2.306 -0.000 0.000) 2.306 18.218 ( 0.367 0.000 -0.000) 0.367 18.260 ( 0.666 0.000 -0.000) 0.666 19.536 ( 0.231 0.000 -0.000) 0.231 19.539 ( -0.034 -0.000 0.000) 0.034 19.980 ( -0.138 -0.000 0.000) 0.138 20.317 ( 0.112 0.000 -0.000) 0.112 20.318 ( 0.015 0.000 -0.000) 0.015 21.560 ( -0.112 -0.000 0.000) 0.112 22.350 ( -0.146 -0.000 0.000) 0.146 22.355 ( 0.345 0.000 -0.000) 0.345 28.087 ( 0.507 0.000 -0.000) 0.507 28.124 ( -0.613 -0.000 0.000) 0.613 28.377 ( 0.307 0.000 -0.000) 0.307 28.382 ( -0.224 -0.000 0.000) 0.224 32.843 ( 0.030 0.000 -0.000) 0.030 32.844 ( 0.055 0.000 -0.000) 0.055 35.722 ( 1.608 0.000 -0.000) 1.608 35.737 ( 0.014 0.000 -0.000) 0.014 36.767 ( -4.135 -0.000 0.000) 4.135 38.109 ( 3.856 0.000 -0.000) 3.856 42.706 ( -1.127 -0.000 0.000) 1.127 43.261 ( 2.327 0.000 -0.000) 2.327 43.367 ( -8.822 -0.000 0.000) 8.822 45.696 ( 3.260 0.000 -0.000) 3.260 46.247 ( 5.046 0.000 -0.000) 5.046 46.366 ( -2.315 -0.000 0.000) 2.315 ======================= Grid point 20 (14/85) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -0.000 7.301 18.431) 19.825 1.852 ( 0.000 15.593 19.148) 24.694 2.564 ( 0.000 20.185 9.131) 22.154 2.892 ( -0.000 -5.792 -1.417) 5.963 2.944 ( -0.000 3.615 19.464) 19.797 3.158 ( 0.000 0.045 -5.436) 5.437 3.259 ( -0.000 -10.314 -3.122) 10.776 3.470 ( 0.000 1.199 0.985) 1.552 3.503 ( 0.000 4.300 -5.994) 7.377 3.646 ( 0.000 7.618 4.534) 8.866 3.892 ( -0.000 -6.507 -3.574) 7.423 4.071 ( -0.000 -8.130 4.927) 9.506 4.126 ( -0.000 1.060 3.166) 3.339 4.260 ( 0.000 0.779 -0.782) 1.104 4.271 ( 0.000 1.601 1.135) 1.962 4.301 ( 0.000 10.392 -3.229) 10.882 4.454 ( 0.000 2.889 1.189) 3.124 4.475 ( -0.000 1.532 5.752) 5.953 4.810 ( 0.000 4.150 4.513) 6.131 5.051 ( 0.000 4.002 -2.605) 4.776 5.144 ( 0.000 6.846 -3.100) 7.515 5.435 ( -0.000 -7.461 -1.581) 7.626 5.520 ( -0.000 -6.484 -4.044) 7.642 5.620 ( -0.000 -7.716 1.332) 7.830 5.705 ( -0.000 1.314 4.981) 5.152 5.947 ( 0.000 -5.768 -10.253) 11.764 6.103 ( 0.000 1.385 -1.784) 2.258 6.223 ( -0.000 -7.015 3.611) 7.890 6.618 ( -0.000 -0.733 1.216) 1.420 6.661 ( 0.000 1.427 -2.036) 2.486 6.823 ( -0.000 0.090 6.246) 6.246 6.997 ( 0.000 2.082 -9.627) 9.850 7.037 ( 0.000 4.324 -6.534) 7.835 7.193 ( -0.000 1.642 2.582) 3.059 7.223 ( 0.000 5.525 1.861) 5.830 8.141 ( -0.000 -11.992 -1.030) 12.036 10.538 ( 0.000 -0.785 -1.278) 1.499 10.674 ( 0.000 5.843 1.119) 5.949 11.082 ( -0.000 -5.920 -1.853) 6.203 11.176 ( 0.000 -0.708 -1.368) 1.541 13.706 ( -0.000 -0.898 -0.396) 0.981 13.738 ( 0.000 1.404 1.137) 1.806 13.790 ( -0.000 -1.527 0.598) 1.640 13.876 ( 0.000 2.201 0.152) 2.207 17.551 ( 0.000 2.104 -1.380) 2.516 17.685 ( -0.000 -1.380 2.645) 2.983 18.217 ( -0.000 -1.428 -0.591) 1.546 18.217 ( -0.000 -1.036 0.031) 1.037 19.881 ( -0.000 0.303 7.725) 7.731 19.882 ( -0.000 0.325 7.665) 7.672 20.016 ( 0.000 -0.322 -7.302) 7.309 20.031 ( 0.000 0.286 -7.522) 7.528 21.206 ( 0.000 0.292 -12.509) 12.513 21.331 ( -0.000 -10.505 6.853) 12.543 22.337 ( 0.000 0.112 -0.294) 0.314 22.362 ( -0.000 -0.378 0.096) 0.390 28.202 ( -0.000 0.503 2.292) 2.347 28.205 ( -0.000 0.288 2.330) 2.347 28.261 ( 0.000 -0.490 -2.769) 2.812 28.280 ( 0.000 0.303 -2.148) 2.169 32.841 ( 0.000 0.017 -0.040) 0.044 32.842 ( -0.000 -0.093 -0.059) 0.110 36.203 ( 0.000 0.431 -2.132) 2.175 36.295 ( -0.000 -3.191 4.716) 5.695 36.397 ( 0.000 13.200 -8.426) 15.660 36.479 ( -0.000 4.683 9.964) 11.010 42.747 ( 0.000 7.768 0.123) 7.769 42.857 ( 0.000 16.400 -5.241) 17.217 43.763 ( -0.000 -2.235 11.411) 11.628 43.908 ( -0.000 3.814 14.140) 14.645 46.012 ( 0.000 0.332 -7.813) 7.820 46.203 ( -0.000 -5.056 1.640) 5.315 ======================= Grid point 21 (15/85) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( 5.704 4.792 14.233) 16.064 2.231 ( 2.476 6.660 13.124) 14.924 2.648 ( -15.965 -6.097 -9.944) 19.772 2.736 ( -5.727 3.482 2.980) 7.335 2.944 ( 11.315 0.189 -7.159) 13.391 3.205 ( 4.891 -5.663 0.792) 7.525 3.387 ( 0.777 3.629 -0.672) 3.771 3.490 ( 1.639 6.635 10.419) 12.461 3.510 ( -0.840 2.748 1.525) 3.253 3.719 ( -5.069 12.963 0.705) 13.937 3.803 ( 0.817 -2.880 -3.121) 4.325 3.997 ( -3.996 -2.873 -4.655) 6.774 4.186 ( -1.353 2.904 2.331) 3.962 4.232 ( -5.228 5.499 -2.392) 7.955 4.321 ( 3.934 -7.166 6.642) 10.533 4.355 ( 0.946 -0.118 -1.145) 1.490 4.500 ( -0.600 4.811 3.452) 5.951 4.589 ( 1.649 1.972 4.545) 5.222 4.957 ( 1.314 4.879 7.263) 8.848 5.061 ( 2.178 3.356 1.010) 4.126 5.131 ( 1.825 6.895 -3.836) 8.099 5.363 ( -3.278 -7.078 1.167) 7.887 5.422 ( -1.814 -7.458 -1.185) 7.767 5.626 ( -4.447 -6.096 4.180) 8.626 5.739 ( 0.074 -5.125 -7.177) 8.820 5.804 ( -1.914 -0.326 4.555) 4.952 5.979 ( 3.674 0.509 -9.138) 9.862 6.288 ( -4.856 -8.642 6.619) 11.920 6.640 ( -0.906 2.942 -1.955) 3.647 6.649 ( -0.478 1.761 1.647) 2.458 6.797 ( -0.724 2.262 -12.490) 12.714 6.882 ( 1.495 1.865 -0.242) 2.402 7.041 ( 9.320 2.173 -0.315) 9.575 7.222 ( -0.459 1.127 0.665) 1.386 7.293 ( 4.892 4.579 0.031) 6.701 8.031 ( -4.063 -11.842 -2.075) 12.690 10.524 ( 2.989 -1.057 -1.191) 3.386 10.725 ( -1.441 6.341 1.395) 6.650 11.022 ( 0.759 -5.427 -1.648) 5.722 11.142 ( -1.650 -0.831 -0.860) 2.038 13.685 ( 0.325 -1.783 -1.192) 2.169 13.758 ( -1.600 0.962 1.391) 2.328 13.810 ( 1.540 -0.048 1.175) 1.938 13.885 ( -1.022 2.098 0.004) 2.333 17.542 ( 0.896 2.167 -1.479) 2.772 17.716 ( -1.138 -1.786 2.411) 3.209 18.201 ( 0.083 -1.031 -0.464) 1.133 18.211 ( -0.064 -1.280 0.061) 1.283 19.881 ( 0.160 -0.195 -7.701) 7.705 19.895 ( -0.104 0.218 -7.972) 7.976 20.016 ( 0.122 0.284 7.258) 7.264 20.019 ( 0.085 0.255 7.440) 7.444 20.958 ( 1.169 0.392 -16.429) 16.475 21.388 ( -1.906 -5.543 6.026) 8.407 22.333 ( 0.166 0.208 -0.259) 0.371 22.360 ( -0.177 -0.392 0.078) 0.437 28.197 ( -0.327 -0.635 -2.875) 2.963 28.228 ( -0.315 0.075 -0.254) 0.412 28.260 ( 0.492 0.533 1.537) 1.700 28.263 ( 0.550 0.654 1.324) 1.576 32.840 ( -0.028 -0.093 -0.062) 0.116 32.840 ( -0.029 -0.001 -0.026) 0.038 36.050 ( 2.214 1.908 -11.434) 11.802 36.214 ( 1.941 9.771 -14.963) 17.976 36.489 ( -1.462 -5.738 14.785) 15.927 36.813 ( -1.125 4.030 20.118) 20.548 42.801 ( 0.796 9.380 -0.098) 9.414 42.858 ( -0.751 12.284 -2.854) 12.634 43.951 ( 0.177 -4.772 11.014) 12.005 44.189 ( -1.561 0.832 16.943) 17.035 45.894 ( 1.956 1.099 -6.626) 6.996 46.219 ( -1.591 -4.909 4.306) 6.721 ======================= Grid point 22 (16/85) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( -13.364 -7.683 -13.301) 20.360 2.338 ( -6.086 -13.429 -6.872) 16.267 2.423 ( 3.794 -1.600 5.495) 6.866 2.807 ( -4.194 5.730 13.384) 15.151 2.980 ( 4.944 10.396 -3.795) 12.121 3.250 ( 12.623 -3.170 -4.042) 13.628 3.358 ( 0.330 -2.009 0.020) 2.036 3.494 ( -11.674 4.681 0.812) 12.604 3.632 ( -3.305 5.581 1.321) 6.619 3.688 ( -1.221 2.332 -3.646) 4.497 3.855 ( -11.438 14.109 5.797) 19.066 3.933 ( 5.062 -0.097 -0.091) 5.064 4.126 ( 0.479 5.992 -7.109) 9.310 4.233 ( -3.189 -0.024 2.554) 4.086 4.277 ( -4.097 -2.987 -3.697) 6.276 4.402 ( 3.962 -8.221 1.224) 9.208 4.554 ( -5.450 -0.531 3.373) 6.431 4.669 ( -1.491 0.672 3.253) 3.641 5.054 ( -1.812 -0.123 -4.181) 4.558 5.088 ( 0.275 2.960 6.089) 6.776 5.229 ( 3.787 3.562 7.439) 9.076 5.356 ( -3.037 -5.137 2.684) 6.544 5.412 ( 1.960 -0.356 5.065) 5.443 5.532 ( -4.902 -2.662 -3.568) 6.621 5.715 ( -0.685 -1.646 -5.552) 5.831 5.751 ( 2.113 -3.830 3.608) 5.670 6.020 ( 4.554 -1.664 5.475) 7.313 6.243 ( -5.330 -1.598 -1.405) 5.739 6.538 ( 1.141 1.515 -12.004) 12.153 6.629 ( -2.077 3.564 -3.268) 5.263 6.703 ( 1.133 2.769 0.261) 3.003 6.924 ( 5.161 1.712 0.304) 5.446 7.128 ( 2.821 0.844 0.745) 3.038 7.228 ( -0.510 1.247 -0.230) 1.367 7.393 ( 15.482 0.794 0.354) 15.506 7.867 ( -7.215 -10.516 -3.659) 13.268 10.542 ( 5.929 -1.268 -0.808) 6.116 10.754 ( -3.781 3.543 1.668) 5.443 10.984 ( 1.664 -2.051 -1.926) 3.269 11.121 ( -1.101 -0.100 0.807) 1.369 13.657 ( 0.819 -2.038 -1.291) 2.547 13.774 ( -1.488 0.435 1.736) 2.327 13.845 ( 1.132 0.855 0.791) 1.624 13.879 ( -2.418 1.747 -0.098) 2.985 17.538 ( 1.405 1.869 -1.437) 2.745 17.727 ( -2.323 -2.004 1.835) 3.575 18.193 ( 0.450 -0.526 -0.233) 0.730 18.206 ( 0.049 -1.195 0.237) 1.219 19.750 ( 0.258 -0.140 -7.299) 7.305 19.759 ( -0.085 0.177 -7.350) 7.353 20.135 ( -0.039 0.118 6.055) 6.056 20.143 ( 0.275 0.219 6.335) 6.344 20.672 ( 3.227 0.640 -18.619) 18.907 21.449 ( -1.321 -2.098 5.025) 5.604 22.333 ( 0.371 0.276 -0.181) 0.497 22.358 ( -0.269 -0.331 0.114) 0.441 28.141 ( -0.178 -0.449 -2.746) 2.788 28.206 ( 0.073 0.155 -1.561) 1.571 28.298 ( 0.322 0.213 2.033) 2.069 28.308 ( 0.359 0.671 2.151) 2.282 32.838 ( 0.029 -0.098 -0.047) 0.112 32.840 ( -0.010 0.030 0.003) 0.032 35.893 ( 2.809 0.731 -9.930) 10.345 36.032 ( 1.723 6.542 -12.678) 14.370 36.686 ( -3.207 -5.227 13.298) 14.644 37.177 ( -1.688 3.689 20.453) 20.851 42.818 ( -2.550 8.320 -2.216) 8.980 42.914 ( 2.353 10.114 1.106) 10.443 44.053 ( -7.112 -6.513 6.823) 11.813 44.476 ( -4.371 -3.243 20.192) 20.912 45.852 ( 5.224 2.715 -2.836) 6.535 46.272 ( -2.361 -3.839 6.429) 7.852 ======================= Grid point 23 (17/85) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -18.061 -1.501 -15.731) 23.998 1.955 ( -12.282 -24.786 -11.099) 29.806 2.496 ( 3.064 -2.512 -1.509) 4.240 2.959 ( -0.946 4.040 -0.493) 4.178 3.023 ( -13.506 5.461 4.125) 15.141 3.209 ( -0.716 3.262 -5.783) 6.678 3.382 ( -4.946 1.684 5.420) 7.529 3.451 ( 1.615 2.674 1.033) 3.290 3.622 ( -3.285 2.283 1.543) 4.288 3.675 ( -0.124 2.998 0.907) 3.135 3.898 ( -9.123 7.479 1.601) 11.905 3.943 ( -0.049 10.062 -0.866) 10.099 4.099 ( 0.581 -7.368 -0.799) 7.434 4.148 ( -0.369 -0.743 -5.988) 6.045 4.203 ( -7.825 -1.236 0.187) 7.924 4.375 ( 3.376 -6.757 -2.442) 7.938 4.530 ( -8.992 -1.849 3.923) 9.983 4.671 ( -1.356 1.192 -1.329) 2.242 4.954 ( -4.129 -3.106 -2.704) 5.832 5.229 ( 2.252 -0.449 6.680) 7.064 5.377 ( -1.532 -3.112 4.616) 5.774 5.383 ( 3.070 0.068 4.056) 5.088 5.428 ( -2.243 -0.184 -1.928) 2.963 5.536 ( 0.941 3.041 3.392) 4.651 5.642 ( 4.738 -1.144 -2.202) 5.348 5.805 ( -2.990 -1.467 1.892) 3.831 6.118 ( 5.849 1.674 0.202) 6.087 6.211 ( 0.796 2.199 -1.133) 2.599 6.381 ( 5.721 -1.222 -6.610) 8.827 6.577 ( -3.145 2.333 -1.611) 4.234 6.743 ( 1.375 2.690 1.349) 3.308 6.978 ( 3.506 2.295 -0.986) 4.305 7.144 ( -0.737 2.237 0.734) 2.467 7.204 ( -2.700 1.833 -1.841) 3.747 7.594 ( 17.365 -4.866 1.322) 18.082 7.669 ( -3.094 -7.257 -3.807) 8.759 10.583 ( 6.034 -1.215 -0.517) 6.176 10.763 ( -3.410 -0.291 2.519) 4.249 10.957 ( 1.730 0.471 -2.315) 2.928 11.154 ( 0.589 2.045 2.168) 3.038 13.636 ( 1.418 -1.946 -0.989) 2.603 13.795 ( -0.962 0.203 1.815) 2.064 13.852 ( -3.773 1.854 0.089) 4.204 13.869 ( 0.185 0.497 0.003) 0.530 17.537 ( 1.549 1.285 -1.211) 2.349 17.716 ( -3.225 -1.804 1.126) 3.863 18.195 ( 0.717 -0.172 -0.042) 0.739 18.210 ( 0.377 -0.822 0.584) 1.077 19.636 ( 0.263 -0.113 -5.751) 5.758 19.645 ( 0.010 0.148 -5.727) 5.729 20.227 ( -0.024 0.057 4.434) 4.435 20.242 ( 0.253 0.101 4.431) 4.440 20.387 ( 4.956 0.792 -18.664) 19.328 21.510 ( -0.571 -0.390 3.466) 3.534 22.336 ( 0.521 0.253 -0.113) 0.590 22.356 ( -0.283 -0.220 0.151) 0.389 28.097 ( 0.199 -0.107 -1.980) 1.993 28.180 ( -0.211 -0.065 -1.340) 1.358 28.333 ( 0.415 0.034 1.457) 1.515 28.349 ( 0.079 0.573 1.900) 1.986 32.838 ( 0.125 -0.064 -0.016) 0.141 32.841 ( 0.057 0.055 0.028) 0.083 35.769 ( 2.767 -0.285 -7.221) 7.738 35.880 ( 0.864 4.205 -9.297) 10.241 36.827 ( -4.875 -3.981 9.780) 11.630 37.527 ( -0.802 2.757 18.703) 18.922 42.792 ( -3.548 5.494 -1.455) 6.700 43.021 ( 3.936 8.861 1.618) 9.830 43.981 ( -14.772 -6.993 1.490) 16.412 44.800 ( -5.767 -5.520 25.821) 27.027 45.916 ( 6.951 3.517 1.192) 7.881 46.347 ( -2.880 -2.415 6.526) 7.531 ======================= Grid point 24 (18/85) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -21.197 1.113 -13.431) 25.118 1.516 ( -16.960 -19.744 -8.169) 27.280 2.440 ( -1.962 -1.220 -3.201) 3.948 2.729 ( -43.353 0.207 -2.922) 43.451 2.901 ( -8.085 3.567 -2.950) 9.317 3.158 ( -2.181 0.058 -2.135) 3.053 3.437 ( -5.312 6.009 2.439) 8.383 3.597 ( 8.552 2.383 6.171) 10.812 3.681 ( 1.081 -1.046 4.716) 4.951 3.744 ( 3.505 2.355 3.476) 5.469 3.879 ( -0.905 6.447 -1.477) 6.675 3.974 ( -3.141 -13.693 -0.122) 14.049 4.016 ( -5.019 9.757 1.852) 11.127 4.047 ( 2.006 0.345 -6.373) 6.690 4.133 ( -3.955 -2.818 -0.153) 4.859 4.303 ( 1.532 -5.407 -4.279) 7.063 4.539 ( -10.148 1.575 7.422) 12.671 4.645 ( 1.057 0.816 -1.536) 2.035 4.840 ( -5.126 -2.657 -4.272) 7.182 5.284 ( -1.166 -2.037 -3.993) 4.631 5.351 ( 4.237 -1.448 -0.305) 4.488 5.446 ( -1.515 -1.831 1.464) 2.791 5.488 ( 3.341 0.771 3.962) 5.240 5.584 ( -0.167 1.780 2.669) 3.212 5.706 ( 2.365 -0.513 4.479) 5.091 5.773 ( -2.613 2.284 -1.123) 3.648 6.097 ( 5.536 1.390 -9.745) 11.293 6.219 ( 7.491 3.237 -2.958) 8.680 6.427 ( 3.223 -2.031 5.039) 6.317 6.560 ( 0.456 -0.910 0.964) 1.402 6.808 ( 0.782 1.934 3.160) 3.786 6.965 ( 0.017 2.597 -3.658) 4.486 7.143 ( -4.461 1.304 -1.894) 5.018 7.186 ( -1.355 3.131 2.918) 4.490 7.420 ( -8.303 -7.118 -5.918) 12.435 7.879 ( 25.124 -2.546 2.977) 25.428 10.614 ( 2.798 -0.429 -0.181) 2.837 10.771 ( -2.947 -2.029 2.128) 4.163 10.961 ( 5.681 1.044 -1.203) 5.900 11.212 ( 0.740 2.501 1.871) 3.210 13.629 ( 1.846 -1.397 -0.536) 2.376 13.820 ( -0.884 0.394 1.285) 1.608 13.822 ( -4.469 0.952 0.633) 4.613 13.865 ( -0.324 0.264 -0.704) 0.819 17.539 ( 1.496 0.599 -0.737) 1.772 17.689 ( -3.664 -1.104 0.468) 3.855 18.201 ( 0.771 -0.013 0.002) 0.771 18.225 ( 0.809 -0.344 0.871) 1.238 19.558 ( 0.365 -0.103 -3.319) 3.341 19.567 ( -0.031 0.132 -3.115) 3.118 20.130 ( 3.708 0.389 -15.298) 15.746 20.289 ( 0.102 0.085 2.511) 2.515 20.301 ( 0.118 -0.020 2.104) 2.108 21.550 ( -0.267 0.057 1.680) 1.702 22.341 ( 0.572 0.142 -0.062) 0.592 22.355 ( -0.264 -0.099 0.117) 0.306 28.076 ( 0.594 0.150 -0.953) 1.133 28.155 ( -0.676 -0.253 -0.853) 1.117 28.357 ( 0.492 0.011 0.813) 0.951 28.378 ( -0.122 0.297 1.097) 1.143 32.839 ( 0.189 -0.027 0.005) 0.191 32.842 ( 0.090 0.048 0.029) 0.106 35.694 ( 2.592 -0.668 -3.774) 4.627 35.775 ( 0.177 2.215 -5.022) 5.491 36.889 ( -6.050 -2.152 5.048) 8.168 37.833 ( 2.339 1.606 13.608) 13.900 42.764 ( -3.262 2.658 -0.583) 4.248 43.128 ( 4.631 5.786 1.163) 7.502 43.792 ( -17.594 -4.976 -0.997) 18.311 45.223 ( -0.539 -3.810 28.105) 28.368 46.036 ( 6.279 2.637 2.981) 7.434 46.408 ( -3.401 -1.203 4.651) 5.886 ======================= Grid point 25 (19/85) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -24.245 -0.000 0.000) 24.245 1.202 ( -20.823 -0.000 0.000) 20.823 2.231 ( -54.073 -0.000 0.000) 54.073 2.341 ( -14.456 -0.000 0.000) 14.456 2.777 ( -11.824 -0.000 0.000) 11.824 3.100 ( -4.469 -0.000 0.000) 4.469 3.437 ( -2.240 -0.000 0.000) 2.240 3.738 ( 2.012 0.000 -0.000) 2.012 3.759 ( 8.675 0.000 -0.000) 8.675 3.823 ( 0.199 0.000 -0.000) 0.199 3.877 ( -1.567 -0.000 0.000) 1.567 3.919 ( 5.549 0.000 -0.000) 5.549 3.986 ( 0.815 0.000 -0.000) 0.815 4.095 ( 1.707 0.000 -0.000) 1.707 4.099 ( 2.263 0.000 -0.000) 2.263 4.239 ( 0.434 0.000 -0.000) 0.434 4.576 ( -12.305 -0.000 0.000) 12.305 4.646 ( 0.705 0.000 -0.000) 0.705 4.691 ( -3.034 -0.000 0.000) 3.034 5.195 ( -2.218 -0.000 0.000) 2.218 5.369 ( 2.315 0.000 -0.000) 2.315 5.424 ( -4.728 -0.000 0.000) 4.728 5.603 ( 8.123 0.000 -0.000) 8.123 5.615 ( -0.945 -0.000 0.000) 0.945 5.680 ( -5.285 -0.000 0.000) 5.285 5.850 ( 4.622 0.000 -0.000) 4.622 6.031 ( 6.311 0.000 -0.000) 6.311 6.244 ( 4.885 0.000 -0.000) 4.885 6.519 ( 4.368 0.000 -0.000) 4.368 6.592 ( 3.203 0.000 -0.000) 3.203 6.855 ( -3.578 -0.000 0.000) 3.578 6.907 ( 0.206 0.000 -0.000) 0.206 7.070 ( -8.975 -0.000 0.000) 8.975 7.217 ( -2.964 -0.000 0.000) 2.964 7.273 ( -2.686 -0.000 0.000) 2.686 8.136 ( 23.850 0.000 -0.000) 23.850 10.625 ( -0.050 -0.000 0.000) 0.050 10.756 ( -2.957 -0.000 0.000) 2.957 11.026 ( 8.760 0.000 -0.000) 8.760 11.244 ( 0.417 0.000 -0.000) 0.417 13.638 ( 1.917 0.000 -0.000) 1.917 13.784 ( -4.653 -0.000 0.000) 4.653 13.840 ( -0.368 -0.000 0.000) 0.368 13.845 ( -0.662 -0.000 0.000) 0.662 17.547 ( 1.426 0.000 -0.000) 1.426 17.656 ( -3.630 -0.000 0.000) 3.630 18.208 ( 0.688 0.000 -0.000) 0.688 18.244 ( 1.049 0.000 -0.000) 1.049 19.531 ( 0.339 0.000 -0.000) 0.339 19.540 ( -0.036 -0.000 0.000) 0.036 19.983 ( -0.199 -0.000 0.000) 0.199 20.314 ( 0.202 0.000 -0.000) 0.202 20.318 ( 0.009 0.000 -0.000) 0.009 21.563 ( -0.207 -0.000 0.000) 0.207 22.346 ( 0.549 0.000 -0.000) 0.549 22.353 ( -0.240 -0.000 0.000) 0.240 28.075 ( 0.756 0.000 -0.000) 0.756 28.139 ( -0.857 -0.000 0.000) 0.857 28.369 ( 0.497 0.000 -0.000) 0.497 28.387 ( -0.232 -0.000 0.000) 0.232 32.841 ( 0.176 0.000 -0.000) 0.176 32.843 ( 0.070 0.000 -0.000) 0.070 35.682 ( 2.446 0.000 -0.000) 2.446 35.737 ( -0.025 -0.000 0.000) 0.025 36.869 ( -6.279 -0.000 0.000) 6.279 38.016 ( 5.757 0.000 -0.000) 5.757 42.740 ( -2.488 -0.000 0.000) 2.488 43.198 ( 4.313 0.000 -0.000) 4.313 43.603 ( -16.232 -0.000 0.000) 16.232 45.584 ( 9.440 0.000 -0.000) 9.440 46.136 ( 5.925 0.000 -0.000) 5.925 46.421 ( -3.334 -0.000 0.000) 3.334 ======================= Grid point 30 (20/85) ======================= q-point: ( 0.33 -0.67 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -0.000 -16.250 -4.167) 16.776 2.332 ( -0.000 1.923 6.470) 6.750 2.492 ( 0.000 -7.423 -13.505) 15.410 2.829 ( 0.000 10.363 8.884) 13.649 2.933 ( 0.000 10.417 1.331) 10.501 3.098 ( -0.000 -5.425 -3.670) 6.550 3.354 ( -0.000 -0.716 -0.573) 0.917 3.593 ( -0.000 1.797 4.641) 4.977 3.657 ( 0.000 4.343 -0.637) 4.390 3.736 ( 0.000 5.569 -4.092) 6.910 3.793 ( -0.000 0.935 7.103) 7.165 3.971 ( 0.000 11.657 -4.415) 12.465 4.193 ( 0.000 3.477 -2.860) 4.503 4.310 ( -0.000 -9.665 2.964) 10.109 4.325 ( 0.000 2.228 -3.021) 3.754 4.341 ( -0.000 -1.495 2.881) 3.246 4.599 ( 0.000 6.156 4.161) 7.430 4.670 ( -0.000 0.592 5.233) 5.266 5.040 ( 0.000 3.811 -3.881) 5.439 5.113 ( -0.000 1.934 5.310) 5.651 5.177 ( -0.000 4.939 7.694) 9.143 5.384 ( -0.000 -4.547 4.217) 6.202 5.409 ( -0.000 -6.550 2.853) 7.145 5.561 ( 0.000 -3.884 -7.683) 8.609 5.726 ( -0.000 -4.708 -0.479) 4.732 5.751 ( 0.000 -0.510 -4.223) 4.254 5.965 ( -0.000 -1.425 9.986) 10.087 6.328 ( -0.000 -4.899 -2.481) 5.491 6.548 ( 0.000 3.307 -15.892) 16.232 6.662 ( 0.000 3.681 -0.426) 3.705 6.686 ( 0.000 2.557 0.358) 2.582 6.836 ( 0.000 1.986 -0.430) 2.032 7.048 ( -0.000 -2.582 4.554) 5.235 7.213 ( 0.000 0.547 -1.634) 1.723 7.292 ( 0.000 3.610 -1.145) 3.787 7.936 ( -0.000 -10.984 -3.898) 11.656 10.480 ( -0.000 -1.171 -1.280) 1.735 10.799 ( 0.000 7.241 1.549) 7.405 10.960 ( -0.000 -5.675 -1.354) 5.834 11.135 ( -0.000 -0.526 -0.026) 0.526 13.649 ( -0.000 -2.246 -1.406) 2.650 13.798 ( 0.000 1.585 1.261) 2.026 13.823 ( -0.000 -0.265 1.410) 1.434 13.904 ( 0.000 2.185 0.142) 2.190 17.524 ( 0.000 2.038 -1.325) 2.431 17.750 ( -0.000 -2.081 1.938) 2.844 18.189 ( -0.000 -0.640 -0.311) 0.712 18.206 ( -0.000 -1.456 0.227) 1.474 19.747 ( 0.000 -0.142 -7.294) 7.296 19.760 ( 0.000 0.176 -7.405) 7.407 20.135 ( -0.000 0.278 6.101) 6.107 20.140 ( -0.000 0.159 6.307) 6.309 20.644 ( 0.000 0.103 -18.540) 18.541 21.463 ( -0.000 -2.522 4.387) 5.060 22.330 ( 0.000 0.265 -0.197) 0.331 22.360 ( -0.000 -0.359 0.090) 0.371 28.143 ( 0.000 -0.760 -2.835) 2.935 28.204 ( 0.000 0.347 -1.634) 1.670 28.295 ( -0.000 0.404 1.944) 1.986 28.304 ( -0.000 0.768 2.405) 2.524 32.838 ( -0.000 -0.151 -0.074) 0.168 32.840 ( 0.000 0.020 -0.021) 0.029 35.864 ( 0.000 1.863 -9.778) 9.954 36.016 ( 0.000 6.535 -11.877) 13.556 36.717 ( -0.000 -5.784 13.717) 14.886 37.191 ( -0.000 4.839 19.307) 19.904 42.852 ( 0.000 10.163 -0.102) 10.163 42.881 ( 0.000 10.524 -1.848) 10.685 44.130 ( -0.000 -7.306 11.976) 14.028 44.504 ( -0.000 -1.188 17.343) 17.384 45.801 ( 0.000 2.705 -3.171) 4.168 46.296 ( -0.000 -4.360 6.414) 7.756 ======================= Grid point 32 (21/85) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -11.017 -12.377 -10.097) 19.404 2.132 ( -5.733 -12.160 -12.789) 18.555 2.445 ( 1.542 -1.495 0.203) 2.158 2.902 ( 6.037 0.620 -6.952) 9.228 3.020 ( 5.198 2.245 2.285) 6.106 3.191 ( -2.751 9.835 11.715) 15.541 3.377 ( 0.739 0.340 2.897) 3.009 3.605 ( -4.836 0.145 -0.274) 4.846 3.658 ( -0.432 -1.062 1.478) 1.871 3.713 ( -2.681 7.131 -0.082) 7.619 3.940 ( -0.099 6.662 1.186) 6.767 3.993 ( 5.413 8.882 -0.071) 10.402 4.120 ( -8.320 2.123 -2.155) 8.853 4.189 ( -1.499 -8.658 -5.071) 10.145 4.331 ( -1.453 -3.003 -2.777) 4.341 4.347 ( -1.628 2.645 2.893) 4.244 4.637 ( -8.363 4.363 0.722) 9.461 4.770 ( -2.380 -0.333 4.773) 5.344 4.989 ( 0.416 -2.673 -1.664) 3.176 5.227 ( -1.654 -1.227 7.051) 7.346 5.308 ( 3.842 -0.193 3.730) 5.358 5.407 ( 0.203 -2.057 -4.048) 4.545 5.432 ( 0.278 -1.403 1.728) 2.243 5.520 ( 0.030 1.529 4.535) 4.786 5.566 ( 2.897 -1.235 -3.540) 4.738 5.855 ( -1.088 -0.808 6.839) 6.972 6.089 ( -3.617 -1.156 -0.748) 3.871 6.229 ( 4.045 -1.714 0.649) 4.441 6.280 ( -1.018 1.937 -14.067) 14.236 6.653 ( -4.365 3.820 -1.297) 5.944 6.715 ( 2.084 5.219 -0.354) 5.631 6.899 ( 4.117 -1.004 2.787) 5.072 7.134 ( 3.938 -1.125 3.212) 5.205 7.208 ( 3.642 0.521 -0.298) 3.691 7.283 ( 4.215 -0.155 -2.069) 4.698 7.778 ( -3.376 -9.850 -5.968) 12.002 10.472 ( 3.904 -1.049 -0.921) 4.146 10.835 ( -3.567 2.986 1.216) 4.808 10.925 ( 2.055 -2.159 -1.375) 3.283 11.148 ( 0.070 0.904 1.535) 1.783 13.616 ( 0.607 -2.014 -1.196) 2.420 13.818 ( -1.294 0.746 1.331) 2.000 13.852 ( 1.035 0.342 0.839) 1.376 13.911 ( -1.732 1.921 0.260) 2.600 17.516 ( 0.593 1.537 -1.030) 1.943 17.760 ( -1.293 -1.970 1.234) 2.660 18.184 ( 0.318 -0.218 -0.091) 0.396 18.205 ( 0.121 -1.209 0.458) 1.299 19.631 ( 0.168 -0.105 -5.807) 5.811 19.645 ( -0.026 0.146 -5.724) 5.726 20.228 ( -0.063 0.156 4.309) 4.312 20.237 ( 0.175 0.081 4.518) 4.522 20.334 ( 1.187 -0.019 -16.991) 17.032 21.518 ( -0.271 -0.585 3.038) 3.106 22.329 ( 0.206 0.260 -0.116) 0.352 22.360 ( -0.119 -0.261 0.119) 0.311 28.095 ( 0.053 -0.551 -2.145) 2.215 28.182 ( -0.017 0.318 -1.193) 1.235 28.327 ( 0.166 0.155 1.435) 1.453 28.347 ( 0.085 0.783 1.973) 2.124 32.836 ( 0.057 -0.133 -0.059) 0.156 32.840 ( 0.019 0.018 -0.011) 0.029 35.730 ( 1.179 1.056 -7.076) 7.251 35.868 ( 0.342 4.035 -8.444) 9.365 36.893 ( -1.933 -4.593 10.365) 11.501 37.525 ( 0.349 4.071 15.758) 16.279 42.864 ( -4.109 7.425 -1.060) 8.552 42.944 ( 4.276 8.520 0.051) 9.532 44.233 ( -9.930 -6.953 8.068) 14.562 44.780 ( 4.447 -3.608 14.463) 15.555 45.832 ( 2.062 4.548 3.115) 5.885 46.388 ( -1.246 -3.061 6.813) 7.572 ======================= Grid point 33 (22/85) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -18.776 -1.343 -9.271) 20.983 1.791 ( -11.786 -14.687 -7.342) 20.212 2.419 ( 1.800 -2.386 -2.456) 3.869 2.870 ( 9.834 0.598 -5.051) 11.071 3.099 ( 5.142 -0.274 0.416) 5.166 3.320 ( -17.120 3.751 6.493) 18.690 3.458 ( 0.042 -0.213 1.553) 1.568 3.602 ( -2.574 5.488 5.742) 8.350 3.693 ( -2.171 0.961 3.747) 4.436 3.719 ( -0.950 3.331 0.357) 3.482 3.933 ( -4.242 12.158 -3.737) 13.408 4.010 ( -1.501 -3.854 -4.376) 6.022 4.027 ( -2.382 -4.803 -0.695) 5.406 4.093 ( -2.180 -1.497 -0.711) 2.738 4.237 ( -0.019 -1.517 -3.413) 3.736 4.405 ( -9.585 3.921 4.200) 11.175 4.566 ( -2.384 0.627 -1.675) 2.980 4.755 ( -7.779 -1.043 1.812) 8.055 4.950 ( -7.019 -4.785 1.713) 8.666 5.276 ( 2.784 -2.309 -4.114) 5.478 5.303 ( -0.474 -0.149 -0.548) 0.740 5.364 ( 4.435 -1.586 -1.483) 4.938 5.521 ( 0.979 -1.524 5.863) 6.137 5.571 ( 0.915 1.107 3.090) 3.408 5.654 ( 1.680 0.657 5.030) 5.344 5.869 ( -6.323 1.533 -0.356) 6.516 5.999 ( 4.780 2.487 -9.047) 10.531 6.101 ( 5.073 1.737 -5.702) 7.827 6.373 ( 2.068 -2.629 8.372) 9.016 6.584 ( -3.726 -0.551 -2.937) 4.776 6.772 ( 3.640 5.197 0.937) 6.414 6.951 ( 0.964 0.015 0.123) 0.972 7.191 ( -1.336 2.026 -1.439) 2.822 7.225 ( -1.755 5.742 3.772) 7.090 7.400 ( 22.013 -5.251 1.568) 22.685 7.567 ( -5.088 -8.823 -7.316) 12.540 10.507 ( 6.687 -0.708 -0.407) 6.737 10.830 ( -3.236 -0.804 1.587) 3.693 10.909 ( 1.088 0.572 -1.735) 2.126 11.194 ( 1.006 1.730 1.776) 2.676 13.599 ( 1.222 -1.272 -0.675) 1.888 13.834 ( -0.855 0.307 1.276) 1.567 13.866 ( 0.192 0.198 -0.160) 0.319 13.901 ( -3.304 1.287 0.360) 3.564 17.516 ( 0.932 0.780 -0.596) 1.354 17.749 ( -2.455 -1.229 0.541) 2.798 18.188 ( 0.590 -0.021 0.010) 0.590 18.212 ( 0.542 -0.627 0.563) 1.002 19.552 ( 0.263 -0.073 -3.303) 3.314 19.567 ( -0.020 0.107 -3.111) 3.113 20.091 ( 0.975 -0.071 -11.276) 11.318 20.288 ( 0.040 0.096 2.347) 2.349 20.299 ( 0.117 0.007 2.264) 2.267 21.555 ( -0.215 0.062 1.553) 1.569 22.332 ( 0.383 0.158 -0.052) 0.417 22.359 ( -0.185 -0.129 0.097) 0.246 28.066 ( 0.375 -0.200 -1.108) 1.187 28.165 ( -0.349 0.091 -0.677) 0.768 28.349 ( 0.327 0.041 0.764) 0.832 28.379 ( 0.012 0.468 1.136) 1.229 32.836 ( 0.150 -0.069 -0.026) 0.167 32.840 ( 0.083 0.021 0.004) 0.086 35.652 ( 1.726 0.227 -3.712) 4.100 35.773 ( 0.106 1.994 -4.498) 4.921 36.986 ( -3.927 -2.482 5.473) 7.179 37.780 ( 2.556 2.260 9.594) 10.183 42.837 ( -4.533 3.630 -0.658) 5.845 43.033 ( 5.447 5.214 0.396) 7.551 44.146 ( -19.225 -4.474 2.226) 19.863 45.075 ( 13.608 -3.041 11.140) 17.847 45.961 ( 2.023 3.579 5.560) 6.915 46.463 ( -2.249 -1.521 4.679) 5.410 ======================= Grid point 34 (23/85) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -23.041 -0.000 0.000) 23.041 1.548 ( -16.101 -0.000 0.000) 16.101 2.402 ( 1.524 0.000 -0.000) 1.524 2.901 ( 3.896 0.000 -0.000) 3.896 3.108 ( -37.743 -0.000 0.000) 37.743 3.130 ( 2.131 0.000 -0.000) 2.131 3.472 ( 2.344 0.000 -0.000) 2.344 3.683 ( -1.862 -0.000 0.000) 1.862 3.714 ( 0.405 0.000 -0.000) 0.405 3.817 ( 5.036 0.000 -0.000) 5.036 3.855 ( -6.723 -0.000 0.000) 6.723 3.924 ( -3.185 -0.000 0.000) 3.185 3.974 ( 1.872 0.000 -0.000) 1.872 4.077 ( 0.027 0.000 -0.000) 0.027 4.218 ( 1.599 0.000 -0.000) 1.599 4.270 ( -20.767 -0.000 0.000) 20.767 4.596 ( 5.371 0.000 -0.000) 5.371 4.744 ( -2.480 -0.000 0.000) 2.480 4.828 ( -14.795 -0.000 0.000) 14.795 5.212 ( 0.866 0.000 -0.000) 0.866 5.342 ( 0.451 0.000 -0.000) 0.451 5.380 ( 8.437 0.000 -0.000) 8.437 5.549 ( -3.957 -0.000 0.000) 3.957 5.611 ( 1.767 0.000 -0.000) 1.767 5.780 ( 2.741 0.000 -0.000) 2.741 5.814 ( -7.018 -0.000 0.000) 7.018 5.910 ( 6.544 0.000 -0.000) 6.544 6.136 ( 6.692 0.000 -0.000) 6.692 6.480 ( -1.215 -0.000 0.000) 1.215 6.518 ( 3.970 0.000 -0.000) 3.970 6.857 ( 5.141 0.000 -0.000) 5.141 6.922 ( -3.329 -0.000 0.000) 3.329 7.159 ( -2.224 -0.000 0.000) 2.224 7.321 ( -2.230 -0.000 0.000) 2.230 7.347 ( -8.343 -0.000 0.000) 8.343 7.645 ( 27.199 0.000 -0.000) 27.199 10.566 ( 6.406 0.000 -0.000) 6.406 10.816 ( -3.171 -0.000 0.000) 3.171 10.909 ( 2.924 0.000 -0.000) 2.924 11.228 ( 1.209 0.000 -0.000) 1.209 13.603 ( 1.667 0.000 -0.000) 1.667 13.847 ( -0.295 -0.000 0.000) 0.295 13.854 ( -1.128 -0.000 0.000) 1.128 13.875 ( -3.869 -0.000 0.000) 3.869 17.522 ( 1.187 0.000 -0.000) 1.187 17.723 ( -3.290 -0.000 0.000) 3.290 18.194 ( 0.737 0.000 -0.000) 0.737 18.224 ( 0.963 0.000 -0.000) 0.963 19.525 ( 0.284 0.000 -0.000) 0.284 19.540 ( -0.014 -0.000 0.000) 0.014 19.986 ( -0.164 -0.000 0.000) 0.164 20.310 ( 0.208 0.000 -0.000) 0.208 20.318 ( -0.008 -0.000 0.000) 0.008 21.567 ( -0.218 -0.000 0.000) 0.218 22.336 ( 0.502 0.000 -0.000) 0.502 22.358 ( -0.228 -0.000 0.000) 0.228 28.061 ( 0.648 0.000 -0.000) 0.648 28.154 ( -0.674 -0.000 0.000) 0.674 28.360 ( 0.463 0.000 -0.000) 0.463 28.390 ( -0.087 -0.000 0.000) 0.087 32.837 ( 0.208 0.000 -0.000) 0.208 32.841 ( 0.115 0.000 -0.000) 0.115 35.638 ( 2.137 0.000 -0.000) 2.137 35.738 ( -0.064 -0.000 0.000) 0.064 36.983 ( -5.461 -0.000 0.000) 5.461 37.912 ( 4.918 0.000 -0.000) 4.918 42.800 ( -4.021 -0.000 0.000) 4.021 43.105 ( 5.610 0.000 -0.000) 5.610 43.955 ( -20.837 -0.000 0.000) 20.837 45.332 ( 17.144 0.000 -0.000) 17.144 46.052 ( 2.891 0.000 -0.000) 2.891 46.481 ( -2.766 -0.000 0.000) 2.766 ======================= Grid point 41 (24/85) ======================= q-point: ( 0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( -0.000 -12.649 -5.055) 13.621 1.919 ( 0.000 -2.504 -9.654) 9.974 2.401 ( -0.000 -2.149 -2.266) 3.123 2.722 ( 0.000 -1.173 -6.325) 6.432 3.047 ( 0.000 1.398 1.678) 2.184 3.423 ( 0.000 1.609 2.020) 2.582 3.493 ( -0.000 7.185 12.326) 14.268 3.615 ( -0.000 -1.888 0.761) 2.036 3.701 ( -0.000 -0.136 2.910) 2.913 3.756 ( 0.000 5.809 -1.094) 5.911 3.956 ( 0.000 10.208 -4.563) 11.181 4.047 ( -0.000 -11.143 -3.786) 11.768 4.056 ( -0.000 3.373 4.759) 5.833 4.139 ( -0.000 -0.526 -0.257) 0.586 4.278 ( 0.000 -0.547 -4.829) 4.860 4.341 ( -0.000 -2.093 -0.427) 2.136 4.764 ( 0.000 4.292 -3.972) 5.848 4.794 ( 0.000 4.486 2.779) 5.277 5.047 ( -0.000 -6.911 9.529) 11.771 5.254 ( -0.000 -3.432 -3.800) 5.121 5.273 ( 0.000 1.824 -4.462) 4.820 5.357 ( 0.000 1.103 -0.277) 1.138 5.443 ( -0.000 -0.748 4.044) 4.113 5.588 ( -0.000 -2.480 7.785) 8.170 5.632 ( 0.000 2.496 3.245) 4.094 5.948 ( 0.000 1.795 -4.097) 4.473 5.991 ( 0.000 0.456 -10.377) 10.387 6.001 ( 0.000 0.943 -4.289) 4.392 6.366 ( -0.000 -4.484 10.738) 11.636 6.669 ( 0.000 3.959 -4.819) 6.237 6.692 ( 0.000 4.674 -1.472) 4.900 6.932 ( -0.000 -2.295 3.256) 3.984 7.137 ( -0.000 -4.928 2.802) 5.669 7.223 ( 0.000 0.662 -3.104) 3.173 7.244 ( 0.000 6.328 4.273) 7.636 7.621 ( -0.000 -9.197 -7.604) 11.933 10.435 ( -0.000 -0.576 -0.568) 0.808 10.881 ( -0.000 -2.413 -0.490) 2.462 10.884 ( 0.000 2.371 0.124) 2.374 11.183 ( 0.000 1.294 1.592) 2.051 13.587 ( -0.000 -1.194 -0.714) 1.391 13.845 ( 0.000 0.550 0.557) 0.783 13.861 ( -0.000 0.009 0.663) 0.663 13.934 ( 0.000 1.255 0.318) 1.294 17.507 ( 0.000 0.859 -0.542) 1.016 17.773 ( -0.000 -1.273 0.571) 1.395 18.182 ( -0.000 -0.010 0.016) 0.019 18.207 ( -0.000 -0.748 0.415) 0.855 19.550 ( 0.000 -0.063 -3.261) 3.262 19.568 ( 0.000 0.094 -3.121) 3.123 20.083 ( 0.000 -0.172 -10.335) 10.336 20.287 ( -0.000 0.107 2.229) 2.232 20.297 ( -0.000 0.015 2.381) 2.381 21.557 ( -0.000 0.055 1.491) 1.492 22.328 ( 0.000 0.164 -0.051) 0.171 22.361 ( -0.000 -0.140 0.088) 0.166 28.063 ( 0.000 -0.351 -1.173) 1.224 28.168 ( 0.000 0.240 -0.586) 0.633 28.346 ( -0.000 0.044 0.740) 0.742 28.379 ( -0.000 0.551 1.157) 1.282 32.834 ( -0.000 -0.090 -0.040) 0.098 32.839 ( 0.000 0.004 -0.012) 0.013 35.635 ( 0.000 0.645 -3.671) 3.727 35.772 ( 0.000 1.888 -4.275) 4.674 37.024 ( -0.000 -2.652 5.640) 6.233 37.754 ( -0.000 2.489 8.547) 8.902 42.930 ( 0.000 4.140 -0.308) 4.151 42.931 ( 0.000 4.764 -0.242) 4.770 44.392 ( -0.000 -4.268 5.711) 7.130 44.876 ( -0.000 -2.832 4.436) 5.263 45.945 ( -0.000 3.862 6.138) 7.252 46.485 ( -0.000 -1.620 4.562) 4.841 ======================= Grid point 43 (25/85) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -12.156 -0.000 0.000) 12.156 1.780 ( -8.222 -0.000 0.000) 8.222 2.375 ( 0.901 0.000 -0.000) 0.901 2.714 ( 10.258 0.000 -0.000) 10.258 3.076 ( 2.286 0.000 -0.000) 2.286 3.447 ( 0.139 0.000 -0.000) 0.139 3.562 ( -11.309 -0.000 0.000) 11.309 3.689 ( 0.431 0.000 -0.000) 0.431 3.696 ( 3.014 0.000 -0.000) 3.014 3.770 ( -0.903 -0.000 0.000) 0.903 3.925 ( 0.755 0.000 -0.000) 0.755 3.978 ( -1.806 -0.000 0.000) 1.806 4.089 ( -13.130 -0.000 0.000) 13.130 4.100 ( -1.880 -0.000 0.000) 1.880 4.192 ( 0.729 0.000 -0.000) 0.729 4.404 ( 11.319 0.000 -0.000) 11.319 4.681 ( -12.715 -0.000 0.000) 12.715 4.795 ( -4.629 -0.000 0.000) 4.629 5.110 ( -12.999 -0.000 0.000) 12.999 5.179 ( 1.047 0.000 -0.000) 1.047 5.243 ( 6.471 0.000 -0.000) 6.471 5.352 ( -1.373 -0.000 0.000) 1.373 5.526 ( 6.895 0.000 -0.000) 6.895 5.634 ( -4.202 -0.000 0.000) 4.202 5.750 ( 0.634 0.000 -0.000) 0.634 5.793 ( 5.107 0.000 -0.000) 5.107 5.896 ( -0.928 -0.000 0.000) 0.928 6.036 ( 2.396 0.000 -0.000) 2.396 6.483 ( -0.441 -0.000 0.000) 0.441 6.559 ( -5.981 -0.000 0.000) 5.981 6.735 ( 6.869 0.000 -0.000) 6.869 6.959 ( -0.048 -0.000 0.000) 0.048 7.187 ( -0.843 -0.000 0.000) 0.843 7.218 ( 14.402 0.000 -0.000) 14.402 7.351 ( -0.817 -0.000 0.000) 0.817 7.461 ( -3.296 -0.000 0.000) 3.296 10.449 ( 4.168 0.000 -0.000) 4.168 10.863 ( -1.516 -0.000 0.000) 1.516 10.891 ( 0.048 0.000 -0.000) 0.048 11.206 ( 0.802 0.000 -0.000) 0.802 13.581 ( 0.653 0.000 -0.000) 0.653 13.851 ( -0.109 -0.000 0.000) 0.109 13.866 ( -0.316 -0.000 0.000) 0.316 13.932 ( -1.743 -0.000 0.000) 1.743 17.506 ( 0.451 0.000 -0.000) 0.451 17.768 ( -1.325 -0.000 0.000) 1.325 18.184 ( 0.317 0.000 -0.000) 0.317 18.211 ( 0.404 0.000 -0.000) 0.404 19.521 ( 0.109 0.000 -0.000) 0.109 19.540 ( -0.001 -0.000 0.000) 0.001 19.989 ( -0.062 -0.000 0.000) 0.062 20.307 ( 0.090 0.000 -0.000) 0.090 20.318 ( -0.007 -0.000 0.000) 0.007 21.570 ( -0.095 -0.000 0.000) 0.095 22.329 ( 0.203 0.000 -0.000) 0.203 22.361 ( -0.094 -0.000 0.000) 0.094 28.052 ( 0.253 0.000 -0.000) 0.253 28.162 ( -0.246 -0.000 0.000) 0.246 28.354 ( 0.190 0.000 -0.000) 0.190 28.391 ( -0.003 -0.000 0.000) 0.003 32.834 ( 0.094 0.000 -0.000) 0.094 32.840 ( 0.059 0.000 -0.000) 0.059 35.609 ( 0.841 0.000 -0.000) 0.841 35.739 ( -0.035 -0.000 0.000) 0.035 37.057 ( -2.141 -0.000 0.000) 2.141 37.846 ( 1.905 0.000 -0.000) 1.905 42.888 ( -5.336 -0.000 0.000) 5.336 42.995 ( 5.959 0.000 -0.000) 5.959 44.337 ( -17.224 -0.000 0.000) 17.224 44.993 ( 16.206 0.000 -0.000) 16.206 46.021 ( 0.696 0.000 -0.000) 0.696 46.517 ( -1.057 -0.000 0.000) 1.057 ======================= Grid point 95 (26/85) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -0.000 0.000 23.346) 23.346 1.270 ( -0.000 0.000 23.346) 23.346 2.050 ( -0.000 0.000 20.859) 20.859 2.326 ( -0.000 0.000 29.362) 29.362 2.873 ( -0.000 0.000 6.364) 6.364 3.446 ( 0.000 -0.000 -3.811) 3.811 3.446 ( 0.000 -0.000 -3.811) 3.811 3.457 ( -0.000 0.000 12.125) 12.125 3.513 ( 0.000 -0.000 -7.670) 7.670 3.513 ( 0.000 -0.000 -7.670) 7.670 4.080 ( 0.000 -0.000 -6.207) 6.207 4.096 ( 0.000 -0.000 6.054) 6.054 4.096 ( -0.000 0.000 6.054) 6.054 4.138 ( -0.000 -0.000 1.478) 1.478 4.138 ( 0.000 -0.000 1.478) 1.478 4.336 ( 0.000 -0.000 -10.983) 10.983 4.394 ( -0.000 -0.000 3.613) 3.613 4.394 ( -0.000 -0.000 3.613) 3.613 4.714 ( -0.000 0.000 0.630) 0.630 5.089 ( 0.000 -0.000 -3.572) 3.572 5.089 ( 0.000 0.000 -3.572) 3.572 5.594 ( -0.000 0.000 3.181) 3.181 5.609 ( 0.000 -0.000 -0.830) 0.830 5.609 ( 0.000 -0.000 -0.830) 0.830 5.712 ( 0.000 -0.000 -3.014) 3.014 6.110 ( -0.000 0.000 10.877) 10.877 6.197 ( 0.000 0.000 -8.210) 8.210 6.197 ( 0.000 0.000 -8.210) 8.210 6.678 ( -0.000 0.000 9.133) 9.133 6.695 ( 0.000 -0.000 -4.242) 4.242 6.695 ( 0.000 -0.000 -4.242) 4.242 7.086 ( -0.000 -0.000 0.392) 0.392 7.086 ( 0.000 -0.000 0.392) 0.392 7.115 ( 0.000 0.000 -1.670) 1.670 7.115 ( 0.000 0.000 -1.670) 1.670 8.293 ( 0.000 -0.000 -0.427) 0.427 10.579 ( 0.000 0.000 -0.153) 0.153 10.579 ( 0.000 0.000 -0.153) 0.153 11.196 ( 0.000 -0.000 -1.587) 1.587 11.196 ( 0.000 -0.000 -1.587) 1.587 13.707 ( -0.000 0.000 0.800) 0.800 13.707 ( -0.000 0.000 0.800) 0.800 13.829 ( 0.000 -0.000 -0.032) 0.032 13.829 ( 0.000 0.000 -0.032) 0.032 17.548 ( 0.000 -0.000 -1.108) 1.108 17.655 ( -0.000 0.000 2.545) 2.545 18.226 ( -0.000 0.000 0.121) 0.121 18.248 ( 0.000 -0.000 -0.724) 0.724 19.747 ( -0.000 0.000 7.035) 7.035 19.747 ( -0.000 0.000 7.035) 7.035 20.144 ( 0.000 -0.000 -6.252) 6.252 20.144 ( 0.000 -0.000 -6.252) 6.252 21.383 ( 0.000 -0.000 -8.152) 8.152 21.432 ( -0.000 0.000 1.974) 1.974 22.341 ( 0.000 -0.000 -0.281) 0.281 22.364 ( -0.000 0.000 0.141) 0.141 28.157 ( -0.000 0.000 2.214) 2.214 28.157 ( -0.000 0.000 2.214) 2.214 28.315 ( 0.000 -0.000 -2.298) 2.298 28.315 ( 0.000 -0.000 -2.298) 2.298 32.841 ( 0.000 -0.000 -0.049) 0.049 32.844 ( 0.000 -0.000 -0.037) 0.037 36.100 ( -0.000 0.000 12.707) 12.707 36.100 ( -0.000 0.000 12.707) 12.707 36.422 ( 0.000 -0.000 -9.713) 9.713 36.422 ( 0.000 -0.000 -9.713) 9.713 42.672 ( 0.000 0.000 -0.351) 0.351 42.672 ( 0.000 0.000 -0.351) 0.351 43.596 ( -0.000 0.000 11.451) 11.451 43.596 ( -0.000 0.000 11.451) 11.451 46.140 ( 0.000 -0.000 -7.069) 7.069 46.254 ( 0.000 -0.000 -0.504) 0.504 ======================= Grid point 96 (27/85) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 7.269 4.197 21.773) 23.335 1.719 ( 8.339 4.814 19.942) 22.145 2.371 ( 5.285 3.051 13.099) 14.451 2.893 ( 4.798 2.770 28.083) 28.624 2.936 ( -8.332 -4.811 1.179) 9.693 3.267 ( -1.187 -0.685 -6.241) 6.390 3.362 ( 0.120 0.069 -7.602) 7.604 3.419 ( 1.120 0.647 -3.130) 3.386 3.450 ( 1.470 0.849 -3.112) 3.544 3.584 ( -5.155 -2.976 4.041) 7.195 3.956 ( -0.736 -0.425 -6.926) 6.978 4.114 ( -2.566 -1.481 3.312) 4.444 4.148 ( -0.149 -0.086 -0.620) 0.644 4.150 ( -3.197 -1.846 -1.875) 4.140 4.229 ( 2.812 1.624 6.454) 7.225 4.318 ( 10.691 6.173 0.711) 12.366 4.417 ( -4.435 -2.561 1.909) 5.466 4.468 ( 0.840 0.485 4.580) 4.681 4.776 ( 3.666 2.117 4.092) 5.888 5.023 ( 0.943 0.545 -2.584) 2.804 5.074 ( 4.551 2.627 -3.218) 6.162 5.516 ( -7.601 -4.388 -1.163) 8.853 5.566 ( -3.557 -2.054 -1.607) 4.411 5.683 ( -1.210 -0.699 0.197) 1.411 5.696 ( 4.017 2.319 3.320) 5.704 5.979 ( -8.061 -4.654 -7.390) 11.885 6.093 ( 3.214 1.856 -8.336) 9.125 6.300 ( -4.169 -2.407 10.726) 11.757 6.623 ( -1.312 -0.757 -1.202) 1.934 6.649 ( 0.960 0.554 -2.840) 3.049 6.816 ( -0.547 -0.316 6.316) 6.348 6.959 ( 0.618 0.357 -10.255) 10.280 7.013 ( 7.296 4.212 -7.512) 11.287 7.166 ( -0.164 -0.095 3.187) 3.193 7.193 ( 3.680 2.124 2.623) 4.993 8.242 ( -4.997 -2.885 -1.818) 6.050 10.562 ( 0.041 0.024 -0.366) 0.369 10.606 ( 2.580 1.490 0.019) 2.979 11.147 ( -1.821 -1.052 -2.018) 2.914 11.166 ( -1.172 -0.677 -1.445) 1.980 13.720 ( -0.375 -0.217 1.113) 1.194 13.721 ( 0.051 0.029 0.243) 0.250 13.813 ( -0.944 -0.545 0.389) 1.157 13.847 ( 1.185 0.684 -0.062) 1.369 17.533 ( 1.057 0.610 -1.298) 1.782 17.697 ( -0.894 -0.516 2.795) 2.979 18.226 ( -0.310 -0.179 0.077) 0.366 18.230 ( -0.538 -0.311 -0.857) 1.059 19.877 ( 0.066 0.038 7.720) 7.720 19.880 ( 0.305 0.176 7.654) 7.662 20.021 ( -0.184 -0.106 -7.334) 7.337 20.026 ( 0.186 0.108 -7.507) 7.510 21.204 ( 0.374 0.216 -12.524) 12.531 21.427 ( -5.846 -3.375 3.325) 7.525 22.336 ( 0.068 0.040 -0.325) 0.334 22.365 ( -0.200 -0.116 0.087) 0.247 28.194 ( -0.311 -0.180 2.569) 2.594 28.205 ( 0.720 0.416 2.247) 2.396 28.266 ( -0.346 -0.200 -2.749) 2.777 28.276 ( 0.452 0.261 -2.411) 2.466 32.841 ( -0.014 -0.008 -0.039) 0.042 32.843 ( -0.064 -0.037 -0.040) 0.084 36.222 ( 2.250 1.299 -9.167) 9.528 36.235 ( 5.215 3.011 -6.185) 8.632 36.352 ( -1.642 -0.948 8.439) 8.649 36.424 ( 2.013 1.162 15.068) 15.246 42.686 ( 2.187 1.263 0.534) 2.581 42.707 ( 5.490 3.169 -1.520) 6.519 43.802 ( -0.440 -0.254 13.007) 13.017 43.858 ( 2.735 1.579 14.816) 15.149 46.009 ( 0.630 0.364 -8.010) 8.043 46.245 ( -2.252 -1.300 1.289) 2.903 ======================= Grid point 97 (28/85) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 9.287 5.362 14.911) 18.366 2.167 ( 7.983 4.609 18.185) 20.388 2.617 ( 2.879 1.662 8.267) 8.911 2.629 ( -17.820 -10.288 -11.879) 23.759 3.186 ( -4.088 -2.360 -7.510) 8.871 3.315 ( 6.234 3.599 2.710) 7.692 3.317 ( 3.399 1.963 8.918) 9.744 3.410 ( -4.324 -2.497 -0.817) 5.060 3.476 ( 4.161 2.403 8.373) 9.654 3.487 ( -5.386 -3.110 -4.070) 7.432 3.825 ( -0.431 -0.249 -7.407) 7.424 4.077 ( -2.905 -1.677 -3.454) 4.815 4.081 ( 5.539 3.198 -8.435) 10.586 4.168 ( -0.622 -0.359 4.166) 4.227 4.369 ( -4.244 -2.450 1.170) 5.038 4.428 ( 0.625 0.361 10.525) 10.550 4.448 ( 3.465 2.001 2.612) 4.778 4.564 ( 1.856 1.072 3.885) 4.437 4.922 ( 3.855 2.226 5.588) 7.144 5.045 ( 4.173 2.409 2.646) 5.497 5.079 ( 4.604 2.658 -3.364) 6.291 5.414 ( -8.006 -4.622 1.830) 9.424 5.480 ( -5.373 -3.102 -1.378) 6.355 5.652 ( -8.502 -4.908 0.778) 9.848 5.787 ( -1.759 -1.016 -4.253) 4.713 5.794 ( 0.664 0.383 2.314) 2.438 5.987 ( 4.436 2.561 -6.696) 8.431 6.343 ( -10.859 -6.269 4.256) 13.241 6.611 ( 0.546 0.315 -2.537) 2.614 6.622 ( 0.938 0.542 0.561) 1.220 6.769 ( 2.425 1.400 -13.042) 13.339 6.875 ( 2.573 1.485 0.805) 3.078 7.069 ( 7.965 4.599 0.593) 9.216 7.205 ( -0.209 -0.121 1.459) 1.478 7.292 ( 8.803 5.082 0.865) 10.201 8.112 ( -8.741 -5.046 -3.156) 10.575 10.575 ( 2.552 1.473 0.184) 2.952 10.637 ( 2.201 1.271 -0.089) 2.543 11.083 ( -2.264 -1.307 -2.308) 3.488 11.127 ( -1.747 -1.008 -0.667) 2.124 13.712 ( -0.858 -0.495 -0.534) 1.126 13.737 ( -0.405 -0.234 1.458) 1.531 13.825 ( 0.453 0.262 1.065) 1.186 13.852 ( 0.113 0.066 -0.387) 0.409 17.528 ( 1.812 1.046 -1.367) 2.499 17.727 ( -2.061 -1.190 2.583) 3.512 18.210 ( -0.266 -0.153 -0.753) 0.813 18.221 ( -0.511 -0.295 0.043) 0.592 19.885 ( 0.058 0.033 -7.663) 7.663 19.891 ( 0.014 0.008 -7.989) 7.989 20.015 ( 0.243 0.140 7.233) 7.238 20.016 ( 0.279 0.161 7.468) 7.475 20.961 ( 1.480 0.854 -16.346) 16.436 21.427 ( -4.684 -2.704 4.368) 6.951 22.332 ( 0.258 0.149 -0.286) 0.412 22.363 ( -0.347 -0.200 0.060) 0.405 28.201 ( -0.821 -0.474 -2.679) 2.842 28.225 ( -0.255 -0.147 0.039) 0.297 28.257 ( 0.926 0.534 0.487) 1.175 28.260 ( 1.015 0.586 1.750) 2.106 32.840 ( -0.037 -0.022 -0.020) 0.048 32.841 ( -0.090 -0.052 -0.031) 0.109 36.067 ( 2.578 1.488 -10.753) 11.157 36.114 ( 7.224 4.171 -13.633) 15.982 36.544 ( -5.178 -2.990 15.191) 16.326 36.760 ( 1.499 0.866 19.550) 19.626 42.734 ( 3.462 1.999 -1.806) 4.387 42.744 ( 3.984 2.300 1.671) 4.894 44.001 ( -3.128 -1.806 11.147) 11.718 44.165 ( 0.338 0.195 17.783) 17.787 45.893 ( 2.791 1.612 -7.146) 7.839 46.252 ( -3.556 -2.053 3.853) 5.631 ======================= Grid point 98 (29/85) ======================= q-point: (-0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -16.847 -9.726 -15.169) 24.668 2.448 ( -2.635 -1.522 4.331) 5.293 2.495 ( 4.192 2.420 9.850) 10.976 2.759 ( -0.739 -0.427 11.024) 11.057 3.005 ( -2.550 -1.472 -7.293) 7.864 3.188 ( -14.594 -8.426 -7.492) 18.442 3.424 ( 2.268 1.310 3.151) 4.098 3.429 ( 3.327 1.921 2.198) 4.426 3.482 ( 2.605 1.504 3.113) 4.328 3.639 ( 1.897 1.095 -4.722) 5.205 3.702 ( -1.108 -0.640 1.887) 2.279 3.951 ( -2.256 -1.303 -6.263) 6.783 4.085 ( 11.981 6.917 -3.576) 14.289 4.213 ( -1.596 -0.922 1.889) 2.640 4.295 ( -4.881 -2.818 -2.167) 6.038 4.486 ( -2.381 -1.375 1.379) 3.076 4.596 ( -7.970 -4.601 3.119) 9.717 4.601 ( 2.861 1.652 4.157) 5.310 5.045 ( -1.292 -0.746 -2.985) 3.337 5.060 ( 3.145 1.816 7.342) 8.191 5.219 ( 4.754 2.745 8.555) 10.165 5.400 ( -6.062 -3.500 0.897) 7.057 5.422 ( -0.550 -0.318 4.944) 4.985 5.518 ( -6.839 -3.948 -2.458) 8.270 5.736 ( 0.831 0.480 -6.132) 6.207 5.794 ( 0.150 0.087 2.997) 3.002 6.060 ( 4.014 2.318 5.959) 7.550 6.217 ( -5.338 -3.082 -4.816) 7.823 6.549 ( 4.060 2.344 -12.755) 13.589 6.571 ( -0.919 -0.531 -2.037) 2.297 6.678 ( 3.169 1.829 -0.657) 3.717 6.936 ( 3.777 2.181 1.028) 4.481 7.130 ( 0.845 0.488 -0.167) 0.990 7.208 ( -0.834 -0.482 -0.406) 1.045 7.484 ( 15.341 8.857 3.590) 18.074 7.921 ( -10.905 -6.296 -4.510) 13.375 10.635 ( 4.567 2.637 1.572) 5.503 10.652 ( 0.675 0.390 -0.262) 0.822 11.014 ( -1.813 -1.047 -2.556) 3.304 11.110 ( -0.480 -0.277 0.437) 0.706 13.691 ( -0.897 -0.518 -0.407) 1.113 13.760 ( -0.292 -0.168 1.662) 1.695 13.836 ( -1.164 -0.672 -0.719) 1.525 13.851 ( 0.700 0.404 0.848) 1.171 17.529 ( 2.101 1.213 -1.298) 2.752 17.734 ( -3.183 -1.838 2.001) 4.184 18.199 ( 0.319 0.184 -0.526) 0.642 18.217 ( -0.438 -0.253 0.149) 0.528 19.755 ( -0.084 -0.049 -7.363) 7.363 19.755 ( 0.252 0.145 -7.274) 7.279 20.134 ( 0.084 0.048 6.041) 6.042 20.143 ( 0.344 0.199 6.382) 6.394 20.683 ( 3.411 1.969 -18.615) 19.027 21.461 ( -2.311 -1.334 4.288) 5.051 22.333 ( 0.466 0.269 -0.193) 0.571 22.359 ( -0.391 -0.225 0.088) 0.460 28.144 ( -0.557 -0.322 -2.645) 2.722 28.204 ( 0.280 0.162 -1.644) 1.676 28.299 ( 0.565 0.326 2.304) 2.394 28.302 ( 0.699 0.404 1.676) 1.861 32.839 ( -0.020 -0.012 0.010) 0.025 32.840 ( -0.038 -0.022 -0.003) 0.044 35.922 ( 2.235 1.290 -9.153) 9.509 35.963 ( 5.350 3.089 -12.399) 13.853 36.726 ( -6.289 -3.631 13.422) 15.260 37.127 ( 0.872 0.503 20.506) 20.531 42.735 ( 1.082 0.625 -1.090) 1.658 42.840 ( 5.124 2.958 2.739) 6.520 44.076 ( -9.518 -5.495 5.857) 12.454 44.481 ( -4.936 -2.850 21.790) 22.524 45.851 ( 6.604 3.813 -3.952) 8.588 46.292 ( -3.829 -2.211 5.903) 7.375 ======================= Grid point 99 (30/85) ======================= q-point: (-0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -17.534 -10.123 -15.908) 25.749 2.253 ( -20.204 -11.665 -5.505) 23.971 2.578 ( -11.938 -6.893 -0.592) 13.798 2.853 ( -0.743 -0.429 -6.095) 6.155 2.857 ( -14.968 -8.642 -4.832) 17.946 3.006 ( 0.573 0.331 11.294) 11.313 3.448 ( -2.470 -1.426 -4.082) 4.979 3.527 ( 4.292 2.478 3.532) 6.086 3.565 ( 10.788 6.228 -2.718) 12.750 3.582 ( 1.001 0.578 5.863) 5.976 3.787 ( -1.346 -0.777 5.693) 5.901 3.850 ( 1.950 1.126 -4.231) 4.793 4.144 ( 4.581 2.645 -4.909) 7.217 4.180 ( -5.966 -3.445 -0.236) 6.893 4.199 ( -1.850 -1.068 -2.349) 3.176 4.448 ( -2.949 -1.703 -1.759) 3.833 4.509 ( -14.077 -8.127 4.691) 16.918 4.646 ( 3.563 2.057 -2.174) 4.653 4.959 ( -4.966 -2.867 -2.271) 6.167 5.248 ( 2.168 1.252 8.423) 8.787 5.387 ( -1.136 -0.656 4.970) 5.140 5.408 ( -4.586 -2.648 -1.871) 5.616 5.415 ( 2.307 1.332 7.215) 7.692 5.511 ( 1.529 0.883 1.686) 2.442 5.685 ( 3.669 2.118 -2.501) 4.920 5.796 ( -3.023 -1.745 -2.372) 4.221 6.146 ( 6.528 3.769 -2.184) 7.848 6.177 ( 2.058 1.188 -0.127) 2.379 6.436 ( 5.421 3.130 -4.542) 7.734 6.525 ( -1.726 -0.997 -0.690) 2.109 6.723 ( 4.212 2.432 0.726) 4.918 6.970 ( 1.780 1.028 -2.090) 2.932 7.127 ( 0.387 0.224 0.374) 0.583 7.172 ( -1.687 -0.974 -1.767) 2.630 7.688 ( -11.731 -6.773 -5.867) 14.762 7.761 ( 16.541 9.550 4.570) 19.639 10.647 ( -0.779 -0.449 0.005) 0.899 10.731 ( 3.173 1.832 3.150) 4.831 10.959 ( 1.306 0.754 -2.687) 3.081 11.129 ( 1.170 0.675 1.062) 1.718 13.679 ( -0.600 -0.346 0.157) 0.710 13.786 ( 0.039 0.022 1.093) 1.094 13.802 ( -2.263 -1.307 -0.242) 2.625 13.866 ( 0.236 0.136 0.174) 0.323 17.534 ( 1.953 1.128 -1.055) 2.490 17.718 ( -3.862 -2.230 1.244) 4.630 18.199 ( 0.715 0.413 -0.328) 0.888 18.218 ( -0.044 -0.025 0.465) 0.468 19.639 ( -0.054 -0.031 -5.584) 5.585 19.643 ( 0.290 0.168 -5.881) 5.890 20.226 ( 0.051 0.030 4.442) 4.443 20.242 ( 0.249 0.144 4.458) 4.467 20.406 ( 5.192 2.998 -19.175) 20.091 21.510 ( -0.742 -0.428 3.240) 3.351 22.337 ( 0.578 0.334 -0.106) 0.676 22.356 ( -0.347 -0.200 0.122) 0.418 28.100 ( -0.116 -0.067 -1.870) 1.875 28.179 ( 0.012 0.007 -1.485) 1.485 28.336 ( 0.522 0.301 1.321) 1.452 28.342 ( 0.420 0.243 1.883) 1.945 32.840 ( 0.041 0.024 0.043) 0.064 32.840 ( 0.044 0.025 0.025) 0.056 35.809 ( 1.527 0.881 -6.325) 6.566 35.824 ( 3.528 2.037 -9.521) 10.356 36.847 ( -6.956 -4.016 9.677) 12.576 37.489 ( 0.917 0.529 19.542) 19.570 42.728 ( -0.482 -0.279 -0.023) 0.558 42.962 ( 5.630 3.250 3.468) 7.368 43.973 ( -14.674 -8.472 0.280) 16.946 44.821 ( -10.070 -5.814 28.686) 30.953 45.914 ( 9.271 5.353 -0.735) 10.730 46.353 ( -3.637 -2.100 6.039) 7.355 ======================= Grid point 100 (31/85) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -18.787 -10.847 -12.136) 24.858 1.841 ( -28.629 -16.529 -5.814) 33.565 2.174 ( -27.629 -15.952 -10.174) 33.487 2.663 ( -23.287 -13.445 4.256) 27.224 2.746 ( -1.446 -0.835 -3.834) 4.181 3.115 ( -2.567 -1.482 1.835) 3.486 3.373 ( 0.753 0.435 -0.992) 1.319 3.623 ( 4.788 2.764 0.986) 5.616 3.729 ( 12.030 6.945 2.373) 14.092 3.739 ( 2.422 1.399 9.019) 9.443 3.843 ( 3.711 2.143 -1.673) 4.600 3.847 ( -0.363 -0.209 2.995) 3.024 4.067 ( 1.566 0.904 -6.341) 6.593 4.093 ( -6.342 -3.662 0.816) 7.369 4.141 ( -3.180 -1.836 -1.074) 3.826 4.359 ( -2.592 -1.497 -4.168) 5.131 4.462 ( -10.207 -5.893 7.793) 14.129 4.648 ( 2.402 1.387 -1.323) 3.073 4.837 ( -5.948 -3.434 -4.328) 8.118 5.313 ( -2.572 -1.485 -4.959) 5.780 5.375 ( 1.850 1.068 2.554) 3.329 5.471 ( -2.090 -1.207 -4.149) 4.800 5.485 ( 0.155 0.090 6.289) 6.292 5.563 ( 2.644 1.526 5.605) 6.383 5.711 ( -1.459 -0.842 -2.851) 3.312 5.745 ( 4.277 2.470 3.768) 6.212 6.116 ( 5.162 2.980 -9.192) 10.955 6.223 ( 8.257 4.767 -2.494) 9.855 6.490 ( 3.115 1.799 1.847) 4.044 6.538 ( -0.793 -0.458 4.677) 4.765 6.816 ( 3.576 2.064 3.715) 5.555 6.910 ( -0.672 -0.388 -4.554) 4.619 7.106 ( -3.640 -2.102 -2.180) 4.735 7.160 ( 1.021 0.589 1.707) 2.074 7.441 ( -10.123 -5.845 -5.928) 13.107 8.039 ( 17.306 9.992 2.766) 20.174 10.638 ( -1.499 -0.865 0.571) 1.823 10.780 ( -2.739 -1.581 1.556) 3.524 10.988 ( 7.849 4.531 -0.355) 9.070 11.168 ( 1.956 1.129 0.979) 2.462 13.681 ( -0.383 -0.221 0.685) 0.816 13.757 ( -2.115 -1.221 -0.854) 2.588 13.817 ( -0.344 -0.199 1.748) 1.792 13.862 ( -0.309 -0.178 -0.590) 0.689 17.541 ( 1.573 0.908 -0.578) 1.906 17.684 ( -3.883 -2.242 0.475) 4.509 18.204 ( 0.794 0.459 -0.210) 0.941 18.232 ( 0.494 0.285 0.737) 0.932 19.563 ( 0.282 0.163 -3.514) 3.529 19.564 ( 0.007 0.004 -2.926) 2.926 20.147 ( 4.193 2.421 -16.914) 17.593 20.289 ( 0.130 0.075 2.540) 2.544 20.302 ( 0.102 0.059 2.094) 2.097 21.549 ( -0.208 -0.120 1.700) 1.716 22.343 ( 0.559 0.323 -0.043) 0.647 22.354 ( -0.269 -0.155 0.089) 0.323 28.078 ( 0.317 0.183 -0.763) 0.847 28.153 ( -0.432 -0.249 -1.094) 1.203 28.361 ( 0.463 0.267 0.798) 0.961 28.372 ( 0.212 0.122 1.031) 1.060 32.841 ( 0.082 0.047 0.037) 0.102 32.841 ( 0.084 0.048 0.045) 0.107 35.726 ( 2.351 1.358 -5.651) 6.270 35.744 ( 0.741 0.428 -2.621) 2.757 36.887 ( -6.912 -3.991 4.800) 9.313 37.821 ( 2.778 1.604 15.282) 15.615 42.726 ( -1.328 -0.766 1.033) 1.848 43.094 ( 5.237 3.024 3.626) 7.051 43.756 ( -15.668 -9.046 -2.411) 18.252 45.259 ( -7.883 -4.551 34.163) 35.355 46.032 ( 9.377 5.414 0.352) 10.834 46.401 ( -3.452 -1.993 4.287) 5.854 ======================= Grid point 101 (32/85) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -21.510 -12.419 1.546) 24.885 1.373 ( -33.845 -19.540 -2.055) 39.135 1.670 ( -32.804 -18.939 -1.802) 37.922 2.382 ( -35.513 -20.503 6.542) 41.525 2.697 ( -1.498 -0.865 0.427) 1.782 3.075 ( -3.462 -1.999 0.376) 4.015 3.412 ( 2.775 1.602 1.719) 3.636 3.678 ( 5.135 2.965 -2.606) 6.477 3.796 ( 1.293 0.747 -2.087) 2.566 3.851 ( 0.403 0.232 0.048) 0.467 3.906 ( 1.966 1.135 -6.567) 6.949 3.927 ( 5.311 3.067 6.036) 8.605 4.033 ( 6.570 3.793 2.440) 7.970 4.069 ( 0.913 0.527 -1.467) 1.807 4.142 ( -0.107 -0.062 4.814) 4.816 4.252 ( -1.729 -0.998 -4.465) 4.891 4.503 ( -9.195 -5.309 3.968) 11.334 4.661 ( 1.475 0.851 -0.475) 1.768 4.672 ( -4.537 -2.619 -1.028) 5.339 5.189 ( -2.688 -1.552 -2.191) 3.799 5.369 ( -2.634 -1.521 -1.650) 3.460 5.412 ( 0.103 0.060 -0.700) 0.711 5.596 ( -2.097 -1.211 6.422) 6.863 5.634 ( -2.486 -1.435 -3.452) 4.489 5.671 ( 6.384 3.686 0.975) 7.436 5.873 ( 4.409 2.546 0.104) 5.092 6.063 ( 5.160 2.979 -0.164) 5.961 6.264 ( 4.500 2.598 0.544) 5.225 6.542 ( 3.768 2.175 -1.513) 4.606 6.620 ( 1.826 1.054 0.552) 2.180 6.841 ( -3.109 -1.795 1.563) 3.915 6.883 ( 0.955 0.552 -1.381) 1.767 7.012 ( -8.616 -4.974 1.874) 10.123 7.196 ( 0.621 0.359 1.022) 1.249 7.275 ( -3.882 -2.241 -2.345) 5.059 8.263 ( 17.185 9.922 -2.810) 20.042 10.630 ( -1.911 -1.103 0.935) 2.396 10.742 ( -2.361 -1.363 -1.872) 3.307 11.098 ( 7.424 4.286 0.849) 8.614 11.205 ( 1.856 1.072 0.462) 2.193 13.688 ( -0.332 -0.192 0.502) 0.632 13.720 ( -1.912 -1.104 -0.363) 2.237 13.840 ( -0.440 -0.254 1.360) 1.451 13.841 ( -0.398 -0.230 -1.171) 1.258 17.554 ( 1.189 0.686 0.146) 1.381 17.641 ( -3.290 -1.899 -0.176) 3.803 18.210 ( 0.686 0.396 -0.119) 0.801 18.249 ( 0.855 0.494 -0.165) 1.001 19.533 ( 0.255 0.147 -0.130) 0.322 19.539 ( -0.003 -0.002 0.116) 0.117 19.982 ( -0.169 -0.098 0.074) 0.209 20.316 ( 0.127 0.073 0.322) 0.353 20.318 ( 0.050 0.029 -0.317) 0.322 21.562 ( -0.170 -0.098 0.065) 0.207 22.349 ( 0.458 0.264 0.023) 0.529 22.352 ( -0.194 -0.112 -0.024) 0.225 28.080 ( 0.500 0.289 0.350) 0.675 28.133 ( -0.570 -0.329 -0.416) 0.778 28.373 ( 0.372 0.215 0.021) 0.430 28.382 ( 0.022 0.013 -0.039) 0.046 32.843 ( 0.054 0.031 0.007) 0.063 32.843 ( 0.076 0.044 0.023) 0.091 35.693 ( 1.956 1.129 -1.103) 2.513 35.739 ( -0.008 -0.005 1.596) 1.597 36.845 ( -5.910 -3.412 -0.303) 6.831 38.038 ( 5.442 3.142 0.171) 6.286 42.730 ( -1.898 -1.096 1.567) 2.694 43.212 ( 3.568 2.060 3.446) 5.371 43.534 ( -12.872 -7.431 -1.797) 14.971 45.647 ( 4.139 2.390 -1.664) 5.061 46.144 ( 7.855 4.535 -0.053) 9.070 46.405 ( -2.786 -1.608 -0.371) 3.238 ======================= Grid point 102 (33/85) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -15.072 -8.702 19.362) 26.034 0.991 ( -32.834 -18.957 8.443) 38.842 1.411 ( -32.661 -18.857 21.212) 43.269 2.087 ( -29.464 -17.011 8.930) 35.174 2.718 ( -1.498 -0.865 3.647) 4.037 3.090 ( -1.588 -0.917 5.587) 5.880 3.471 ( 2.708 1.563 0.165) 3.131 3.607 ( 1.646 0.950 -10.637) 10.806 3.772 ( -1.137 -0.656 -4.286) 4.482 3.803 ( 5.059 2.921 -3.030) 6.581 3.839 ( -3.911 -2.258 -2.707) 5.265 3.987 ( 1.097 0.634 -2.968) 3.228 4.072 ( 4.060 2.344 0.504) 4.716 4.122 ( 1.015 0.586 2.619) 2.869 4.201 ( -0.029 -0.017 1.425) 1.425 4.285 ( 1.937 1.118 6.395) 6.775 4.299 ( -7.578 -4.375 -4.462) 9.822 4.646 ( 1.544 0.892 -3.971) 4.353 4.735 ( -2.092 -1.208 3.359) 4.137 5.221 ( -1.022 -0.590 3.442) 3.639 5.275 ( -4.467 -2.579 -3.670) 6.330 5.451 ( 3.934 2.271 2.279) 5.082 5.554 ( -1.868 -1.079 -1.100) 2.422 5.645 ( -3.246 -1.874 3.458) 5.100 5.768 ( 7.529 4.347 0.007) 8.694 5.838 ( 3.086 1.782 -5.107) 6.227 6.246 ( 4.616 2.665 9.740) 11.103 6.445 ( 8.901 5.139 4.620) 11.269 6.501 ( 0.444 0.256 -5.815) 5.837 6.575 ( 2.566 1.481 -0.704) 3.045 6.820 ( 0.185 0.107 -3.882) 3.888 6.909 ( -2.884 -1.665 7.953) 8.622 6.988 ( -6.322 -3.650 4.878) 8.780 7.207 ( -0.008 -0.005 -0.225) 0.225 7.232 ( -1.786 -1.031 -0.138) 2.066 8.317 ( 9.206 5.315 -9.686) 14.381 10.620 ( -2.265 -1.308 0.859) 2.753 10.652 ( -2.776 -1.602 -4.231) 5.308 11.172 ( 4.741 2.737 -1.193) 5.603 11.227 ( 1.152 0.665 -0.247) 1.352 13.687 ( -0.350 -0.202 0.199) 0.451 13.699 ( -1.276 -0.737 0.190) 1.486 13.818 ( 0.257 0.148 -1.091) 1.130 13.851 ( -0.854 -0.493 0.830) 1.289 17.577 ( 0.880 0.508 1.031) 1.447 17.601 ( -2.159 -1.246 -0.406) 2.526 18.216 ( 0.511 0.295 -0.008) 0.590 18.246 ( 0.974 0.562 -0.815) 1.389 19.564 ( 0.111 0.064 3.037) 3.039 19.566 ( -0.091 -0.053 3.024) 3.026 20.293 ( 0.181 0.105 -2.517) 2.526 20.301 ( -0.042 -0.024 -2.099) 2.100 20.418 ( 22.986 13.271 34.982) 43.911 21.545 ( -0.160 -0.092 -1.786) 1.795 22.349 ( -0.124 -0.071 -0.143) 0.202 22.355 ( 0.331 0.191 0.100) 0.395 28.099 ( 0.278 0.160 1.193) 1.235 28.124 ( -0.745 -0.430 0.208) 0.885 28.369 ( 0.235 0.136 -0.907) 0.946 28.372 ( -0.050 -0.029 -0.992) 0.994 32.843 ( 0.011 0.007 -0.024) 0.027 32.844 ( 0.049 0.028 -0.015) 0.058 35.741 ( 2.107 1.216 3.824) 4.532 35.800 ( -0.783 -0.452 5.943) 6.012 36.737 ( -3.980 -2.298 -4.809) 6.652 37.725 ( -17.169 -9.913 -34.076) 39.424 42.725 ( -2.568 -1.483 0.826) 3.078 43.295 ( 0.520 0.300 2.356) 2.431 43.403 ( -7.324 -4.228 1.916) 8.671 44.540 ( -55.442 -32.009 -81.173) 103.380 46.220 ( 5.491 3.170 -0.807) 6.391 46.333 ( -1.297 -0.749 -3.315) 3.638 ======================= Grid point 105 (34/85) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -0.000 2.851 18.334) 18.555 2.082 ( -0.000 7.137 20.222) 21.445 2.588 ( 0.000 7.421 9.782) 12.279 2.968 ( -0.000 -13.051 -2.896) 13.368 2.981 ( -0.000 -11.817 -14.333) 18.576 3.279 ( 0.000 5.788 -2.484) 6.298 3.309 ( -0.000 3.178 17.477) 17.763 3.432 ( 0.000 5.861 1.755) 6.118 3.433 ( 0.000 1.128 1.426) 1.818 3.610 ( -0.000 -3.700 -2.544) 4.490 3.834 ( 0.000 -0.994 -6.178) 6.257 4.070 ( 0.000 -1.370 -7.237) 7.366 4.124 ( 0.000 4.469 -1.872) 4.846 4.148 ( 0.000 6.321 -0.327) 6.330 4.343 ( -0.000 -2.906 5.253) 6.003 4.394 ( -0.000 2.029 8.885) 9.114 4.465 ( -0.000 -3.511 1.496) 3.817 4.543 ( -0.000 2.678 4.624) 5.344 4.887 ( -0.000 2.656 8.930) 9.316 5.000 ( 0.000 1.938 0.192) 1.948 5.024 ( 0.000 4.355 -2.102) 4.836 5.508 ( -0.000 -7.067 0.021) 7.067 5.541 ( -0.000 -4.430 -1.026) 4.547 5.712 ( -0.000 -2.097 3.571) 4.141 5.779 ( -0.000 2.123 5.630) 6.017 5.837 ( 0.000 -4.492 -8.515) 9.627 5.925 ( 0.000 3.338 -10.419) 10.941 6.494 ( -0.000 -12.142 8.591) 14.874 6.609 ( 0.000 0.842 -2.138) 2.298 6.625 ( 0.000 1.894 0.227) 1.907 6.764 ( 0.000 2.713 -13.715) 13.981 6.796 ( 0.000 6.452 -7.924) 10.219 6.950 ( -0.000 2.379 5.793) 6.262 7.213 ( -0.000 0.530 0.909) 1.052 7.218 ( 0.000 1.939 1.422) 2.404 8.195 ( -0.000 -5.470 -3.561) 6.527 10.541 ( -0.000 -2.629 -0.575) 2.691 10.621 ( 0.000 5.904 0.324) 5.913 11.102 ( -0.000 -3.957 -1.991) 4.430 11.148 ( 0.000 0.922 -1.601) 1.848 13.718 ( -0.000 -1.988 -0.012) 1.988 13.745 ( 0.000 1.083 1.153) 1.582 13.818 ( -0.000 -1.286 0.739) 1.484 13.853 ( 0.000 2.194 0.034) 2.195 17.510 ( 0.000 1.038 -1.239) 1.617 17.747 ( -0.000 -1.087 2.773) 2.978 18.213 ( 0.000 -0.402 -1.046) 1.120 18.227 ( -0.000 -0.517 0.059) 0.521 19.885 ( 0.000 -0.284 -7.768) 7.773 19.891 ( 0.000 0.308 -7.924) 7.930 20.012 ( -0.000 0.124 7.349) 7.350 20.013 ( -0.000 0.259 7.404) 7.409 20.948 ( 0.000 0.292 -16.538) 16.541 21.476 ( -0.000 -3.335 2.324) 4.065 22.330 ( 0.000 0.101 -0.327) 0.342 22.366 ( -0.000 -0.197 0.036) 0.200 28.213 ( 0.000 -1.003 -2.688) 2.869 28.228 ( 0.000 0.110 -1.537) 1.541 28.246 ( -0.000 0.866 1.561) 1.785 28.247 ( -0.000 0.626 2.194) 2.282 32.840 ( 0.000 -0.003 -0.018) 0.018 32.842 ( -0.000 -0.084 -0.039) 0.093 36.018 ( 0.000 0.283 -10.624) 10.628 36.064 ( 0.000 6.452 -11.238) 12.958 36.603 ( -0.000 -6.839 16.210) 17.593 36.735 ( -0.000 5.632 18.353) 19.197 42.694 ( 0.000 3.155 0.737) 3.240 42.711 ( 0.000 5.385 0.387) 5.399 44.041 ( -0.000 -5.687 15.219) 16.247 44.150 ( -0.000 4.178 17.655) 18.142 45.866 ( 0.000 0.978 -8.110) 8.169 46.287 ( -0.000 -2.240 3.535) 4.185 ======================= Grid point 106 (35/85) ======================= q-point: (-0.67 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 0.411 -1.895 10.142) 10.326 2.431 ( -1.813 -1.858 10.887) 11.192 2.553 ( -13.062 -5.947 -6.038) 15.571 2.762 ( 0.022 6.974 6.198) 9.330 2.902 ( 12.271 -12.577 -7.583) 19.138 3.277 ( 4.619 -8.710 -1.403) 9.959 3.420 ( -0.564 -3.214 2.693) 4.231 3.480 ( -3.952 11.542 -2.662) 12.487 3.528 ( -7.450 1.973 2.728) 8.175 3.596 ( 3.001 4.277 3.254) 6.155 3.774 ( -1.820 3.208 2.371) 4.385 3.928 ( -0.488 -0.817 -5.150) 5.238 4.048 ( -7.768 6.202 -5.477) 11.348 4.221 ( 1.637 3.741 2.060) 4.574 4.366 ( -2.468 -2.582 -2.436) 4.324 4.459 ( 4.750 -0.052 -0.085) 4.752 4.553 ( 2.003 -1.667 5.394) 5.991 4.647 ( 1.233 2.965 4.808) 5.782 5.011 ( 2.148 0.896 1.170) 2.605 5.052 ( -1.666 3.141 6.291) 7.227 5.131 ( 4.257 3.545 9.218) 10.755 5.471 ( -3.029 -6.195 2.054) 7.195 5.501 ( -3.693 -5.524 1.685) 6.855 5.621 ( -2.596 -3.884 -8.002) 9.265 5.733 ( -1.030 0.801 -9.772) 9.858 5.784 ( 0.456 -1.584 4.055) 4.377 5.977 ( 3.828 1.924 9.662) 10.569 6.372 ( -7.675 -4.614 -9.066) 12.743 6.486 ( 1.584 2.525 -15.621) 15.903 6.598 ( -1.899 2.283 -2.028) 3.595 6.629 ( 1.715 3.292 -1.220) 3.907 6.859 ( 4.299 0.750 3.947) 5.884 7.094 ( 2.882 0.095 5.829) 6.503 7.215 ( 0.568 0.224 -0.698) 0.927 7.263 ( 5.398 2.855 1.124) 6.209 8.065 ( -4.065 -6.646 -5.307) 9.426 10.533 ( 3.610 -2.883 -0.319) 4.631 10.665 ( -0.595 7.642 0.651) 7.693 11.041 ( -0.707 -4.058 -2.090) 4.619 11.125 ( -0.764 0.941 -0.989) 1.564 13.699 ( -0.049 -3.131 -0.399) 3.156 13.771 ( -0.654 1.226 1.413) 1.981 13.833 ( 0.667 -0.436 1.015) 1.290 13.861 ( -0.851 2.020 -0.028) 2.192 17.501 ( 0.824 1.250 -1.009) 1.806 17.778 ( -1.296 -1.824 2.298) 3.207 18.194 ( 0.167 -0.011 -0.943) 0.957 18.223 ( -0.212 -0.695 0.089) 0.732 19.751 ( 0.149 -0.185 -7.321) 7.325 19.757 ( -0.056 0.242 -7.391) 7.395 20.132 ( 0.042 0.111 6.166) 6.167 20.137 ( 0.189 0.278 6.347) 6.356 20.644 ( 0.942 0.487 -18.490) 18.520 21.496 ( -1.120 -1.896 2.512) 3.341 22.326 ( 0.175 0.209 -0.237) 0.362 22.364 ( -0.160 -0.235 0.033) 0.287 28.156 ( -0.532 -0.940 -2.675) 2.885 28.197 ( 0.384 0.664 -1.983) 2.126 28.288 ( 0.358 0.470 2.144) 2.224 28.292 ( 0.343 0.740 2.075) 2.230 32.840 ( -0.030 -0.017 -0.001) 0.035 32.841 ( -0.026 -0.120 -0.033) 0.127 35.859 ( 2.655 -0.009 -9.183) 9.559 35.916 ( 0.735 5.661 -9.739) 11.288 36.821 ( -3.201 -7.323 14.584) 16.630 37.098 ( 1.436 5.936 18.294) 19.286 42.730 ( -0.408 3.915 0.697) 3.998 42.768 ( 2.525 5.036 1.822) 5.921 44.233 ( -6.032 -7.850 12.820) 16.197 44.500 ( 1.426 1.803 19.580) 19.715 45.759 ( 2.719 3.320 -6.058) 7.424 46.346 ( -1.595 -2.576 5.518) 6.295 ======================= Grid point 107 (36/85) ======================= q-point: (-0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -20.645 -10.468 -13.171) 26.632 2.470 ( -5.311 -18.338 -0.840) 19.110 2.595 ( 3.340 -15.443 4.945) 16.555 2.850 ( 2.505 5.217 -0.982) 5.870 2.994 ( 1.516 3.813 12.968) 13.602 3.192 ( 1.804 -6.036 -6.204) 8.842 3.428 ( -10.492 8.981 -0.127) 13.812 3.441 ( 1.452 -3.710 0.958) 4.097 3.554 ( -4.219 9.224 -1.470) 10.249 3.603 ( -3.206 3.587 2.686) 5.510 3.845 ( -3.226 4.164 3.118) 6.121 3.875 ( -7.045 3.556 -3.000) 8.443 4.000 ( 8.066 4.530 0.971) 9.302 4.242 ( -1.800 -2.113 -3.974) 4.847 4.256 ( -3.194 0.005 -0.787) 3.290 4.461 ( 1.207 -4.369 -1.570) 4.797 4.591 ( 1.036 -0.694 -0.983) 1.587 4.739 ( -4.110 -0.263 4.215) 5.893 5.023 ( -2.066 -2.232 0.751) 3.133 5.223 ( 0.461 0.494 9.684) 9.708 5.335 ( 3.838 1.581 7.151) 8.268 5.432 ( 1.115 -0.135 -5.413) 5.529 5.468 ( -4.305 -4.232 2.964) 6.725 5.516 ( -1.981 -1.375 1.319) 2.749 5.611 ( 3.787 -0.103 -3.284) 5.014 5.848 ( -1.508 -0.036 1.817) 2.361 6.087 ( -0.942 -1.852 -7.491) 7.774 6.184 ( -3.289 3.650 -3.034) 5.774 6.305 ( 7.979 1.966 -3.020) 8.755 6.565 ( -2.098 1.934 -1.062) 3.045 6.646 ( 3.503 4.830 -1.847) 6.246 6.942 ( 1.161 -0.582 2.113) 2.480 7.128 ( -0.806 0.305 -0.230) 0.892 7.197 ( -0.697 0.993 -1.877) 2.235 7.449 ( 15.146 -0.043 5.656) 16.168 7.869 ( -7.035 -7.059 -6.829) 12.082 10.566 ( 7.128 -3.947 0.261) 8.152 10.715 ( -1.417 8.407 1.323) 8.628 10.973 ( -1.289 -2.828 -2.445) 3.954 11.119 ( 0.024 1.729 0.056) 1.730 13.676 ( 0.588 -3.650 -0.218) 3.704 13.796 ( -0.897 1.093 1.507) 2.067 13.847 ( -1.540 0.986 0.271) 1.848 13.862 ( -0.336 0.720 0.337) 0.862 17.503 ( 1.257 1.164 -0.653) 1.833 17.781 ( -2.606 -2.436 1.485) 3.864 18.185 ( 0.639 0.499 -0.681) 1.059 18.220 ( -0.121 -0.586 0.216) 0.636 19.636 ( 0.280 -0.148 -5.814) 5.823 19.641 ( -0.055 0.250 -5.728) 5.734 20.226 ( -0.008 0.057 4.434) 4.434 20.237 ( 0.285 0.217 4.514) 4.528 20.344 ( 1.823 0.695 -17.296) 17.406 21.524 ( -0.665 -0.643 2.365) 2.540 22.327 ( 0.378 0.291 -0.111) 0.490 22.362 ( -0.241 -0.215 0.053) 0.327 28.105 ( -0.396 -0.700 -2.002) 2.158 28.174 ( 0.397 0.632 -1.490) 1.667 28.326 ( 0.446 0.331 1.430) 1.534 28.334 ( 0.424 0.882 1.775) 2.027 32.839 ( 0.013 -0.120 -0.009) 0.121 32.840 ( -0.002 -0.011 0.016) 0.019 35.745 ( 3.184 -0.344 -6.895) 7.603 35.802 ( 0.523 4.217 -6.886) 8.092 36.966 ( -5.232 -6.862 10.675) 13.726 37.449 ( 2.598 5.433 15.864) 16.968 42.751 ( -1.903 2.633 1.094) 3.428 42.871 ( 4.258 4.976 3.041) 7.221 44.255 ( -14.763 -9.504 5.941) 18.536 44.874 ( 3.386 -2.064 20.677) 21.054 45.761 ( 6.128 7.135 -1.687) 9.556 46.415 ( -2.600 -2.364 5.869) 6.840 ======================= Grid point 108 (37/85) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -22.240 -9.672 -8.554) 25.716 2.167 ( -12.176 -35.849 -4.376) 38.112 2.557 ( -1.418 -13.655 -1.166) 13.778 2.884 ( -4.038 5.074 -0.226) 6.489 3.031 ( -24.410 3.346 1.806) 24.705 3.175 ( -0.655 -0.618 2.603) 2.754 3.375 ( -4.519 5.199 0.294) 6.894 3.493 ( 4.391 2.635 3.740) 6.341 3.576 ( 2.843 13.177 -0.420) 13.487 3.700 ( 1.825 -0.495 5.869) 6.166 3.794 ( 0.490 0.880 -1.677) 1.957 3.903 ( -3.833 6.178 1.496) 7.422 4.042 ( 1.225 -0.307 -4.508) 4.681 4.162 ( 0.209 -2.875 -0.607) 2.946 4.210 ( -4.437 -0.924 -1.265) 4.706 4.407 ( -2.656 -5.339 -0.892) 6.029 4.584 ( 2.670 -0.233 -0.208) 2.688 4.705 ( -11.718 -4.401 4.123) 13.179 4.962 ( -7.918 -4.928 -0.937) 9.373 5.319 ( 1.507 -0.836 0.059) 1.724 5.328 ( 2.199 -0.517 -5.258) 5.723 5.429 ( 4.203 -0.649 0.160) 4.256 5.527 ( -3.292 0.388 -0.320) 3.330 5.580 ( 0.623 -2.759 9.963) 10.357 5.662 ( 3.557 1.309 4.240) 5.687 5.769 ( -5.523 3.003 -2.631) 6.815 6.015 ( 5.936 1.858 -9.997) 11.774 6.083 ( 5.708 5.620 -2.904) 8.521 6.427 ( 2.440 -1.292 3.674) 4.596 6.557 ( -0.843 1.678 0.528) 1.951 6.719 ( 6.166 4.481 2.695) 8.085 6.938 ( -1.923 0.656 -1.343) 2.436 7.148 ( 0.235 1.804 2.129) 2.800 7.156 ( -1.753 0.949 -1.689) 2.613 7.622 ( -7.056 -7.407 -7.095) 12.450 7.687 ( 17.332 0.154 1.914) 17.438 10.614 ( 5.694 -4.228 0.472) 7.108 10.785 ( 0.848 5.236 2.554) 5.887 10.906 ( -0.344 -0.195 -3.003) 3.028 11.145 ( 0.856 3.540 0.589) 3.689 13.664 ( 1.485 -4.184 0.133) 4.442 13.813 ( -2.348 2.466 0.589) 3.456 13.836 ( -2.368 0.439 1.013) 2.613 13.866 ( -0.098 -0.063 -0.187) 0.220 17.513 ( 1.340 0.841 -0.190) 1.593 17.756 ( -3.523 -2.623 0.571) 4.429 18.186 ( 0.953 0.797 -0.452) 1.322 18.224 ( 0.386 -0.176 0.269) 0.502 19.557 ( 0.326 -0.078 -3.387) 3.403 19.564 ( -0.028 0.205 -3.062) 3.069 20.100 ( 1.313 0.441 -12.106) 12.185 20.287 ( 0.062 0.054 2.476) 2.477 20.299 ( 0.189 0.125 2.181) 2.193 21.553 ( -0.282 -0.126 1.530) 1.561 22.332 ( 0.509 0.293 -0.011) 0.588 22.360 ( -0.254 -0.154 0.031) 0.299 28.074 ( 0.055 -0.378 -0.939) 1.014 28.157 ( -0.022 0.416 -1.008) 1.091 28.351 ( 0.505 0.232 0.772) 0.951 28.367 ( 0.320 0.852 1.002) 1.353 32.839 ( 0.115 -0.112 0.010) 0.161 32.841 ( 0.044 0.037 0.038) 0.069 35.675 ( 2.665 -0.089 -4.105) 4.895 35.737 ( 0.287 2.191 -2.823) 3.585 37.017 ( -6.514 -5.950 5.402) 10.345 37.744 ( 4.574 4.916 10.469) 12.437 42.764 ( -2.768 0.823 1.911) 3.463 43.000 ( 4.917 4.248 3.814) 7.535 44.087 ( -19.308 -9.750 0.064) 21.630 45.252 ( 8.081 -3.850 17.366) 19.537 45.870 ( 6.595 9.870 1.225) 11.934 46.465 ( -3.076 -1.838 3.926) 5.316 ======================= Grid point 109 (38/85) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -23.547 -9.303 2.205) 25.414 1.773 ( -15.930 -39.327 -0.909) 42.441 2.384 ( -24.188 1.492 -1.422) 24.276 2.759 ( -18.823 -2.720 1.759) 19.100 2.920 ( -13.497 -6.435 4.731) 15.683 3.147 ( -2.577 -1.494 -0.557) 3.030 3.408 ( -3.318 7.737 2.011) 8.655 3.596 ( 4.048 6.088 -0.086) 7.311 3.707 ( 5.904 3.827 1.000) 7.106 3.792 ( 2.700 -0.450 -1.466) 3.105 3.821 ( 4.355 2.093 4.578) 6.656 3.904 ( 0.201 2.789 -4.604) 5.386 3.960 ( 0.612 4.855 -1.364) 5.080 4.119 ( -4.403 -6.805 0.710) 8.136 4.169 ( -2.388 -1.913 2.094) 3.707 4.302 ( -5.293 -6.122 -2.523) 8.477 4.630 ( 2.170 0.209 1.526) 2.661 4.703 ( -9.736 -2.670 8.636) 13.286 4.768 ( -7.954 -4.395 -8.186) 12.230 5.229 ( -0.893 -1.755 -1.708) 2.607 5.370 ( 1.782 -1.431 -0.249) 2.298 5.431 ( 2.046 0.626 -1.582) 2.661 5.504 ( 3.083 3.632 -0.861) 4.841 5.650 ( -0.124 -3.518 0.092) 3.522 5.732 ( -6.562 1.237 2.150) 7.015 5.794 ( 3.430 1.856 0.208) 3.905 5.957 ( 6.026 1.771 1.207) 6.396 6.164 ( 6.332 3.510 1.594) 7.414 6.472 ( 2.933 1.558 -0.652) 3.384 6.560 ( 3.993 0.687 -3.407) 5.294 6.844 ( 3.504 3.236 1.950) 5.153 6.904 ( -3.247 -0.856 1.100) 3.533 7.136 ( -3.416 -0.552 2.328) 4.171 7.204 ( -2.047 3.526 3.169) 5.164 7.381 ( -7.319 -5.963 -6.497) 11.460 7.886 ( 21.966 2.863 -2.399) 22.281 10.641 ( 2.019 -2.991 0.853) 3.708 10.796 ( -3.198 -1.173 -1.694) 3.805 10.930 ( 8.158 3.437 0.403) 8.861 11.185 ( 0.968 4.736 0.141) 4.836 13.662 ( 2.010 -4.453 0.323) 4.896 13.795 ( -4.746 3.380 -0.059) 5.827 13.848 ( -0.463 -0.483 0.174) 0.692 13.852 ( -0.779 -0.106 0.303) 0.842 17.530 ( 1.278 0.446 0.392) 1.409 17.711 ( -3.872 -2.233 -0.205) 4.475 18.194 ( 1.014 0.814 -0.311) 1.337 18.231 ( 0.971 0.321 -0.406) 1.100 19.528 ( 0.275 0.020 -0.095) 0.292 19.539 ( 0.017 0.093 0.097) 0.135 19.985 ( -0.182 -0.070 -0.032) 0.198 20.313 ( 0.201 -0.009 0.225) 0.302 20.317 ( 0.029 0.119 -0.206) 0.239 21.566 ( -0.244 -0.118 0.147) 0.309 22.339 ( 0.547 0.224 0.055) 0.594 22.356 ( -0.237 -0.084 -0.061) 0.259 28.070 ( 0.527 -0.177 0.243) 0.607 28.144 ( -0.522 0.268 -0.378) 0.698 28.364 ( 0.574 0.117 0.002) 0.586 28.382 ( 0.070 0.685 -0.035) 0.689 32.840 ( 0.172 -0.088 0.014) 0.194 32.842 ( 0.069 0.052 0.030) 0.092 35.655 ( 1.989 0.512 -0.635) 2.150 35.737 ( 0.272 0.194 1.770) 1.801 36.970 ( -6.965 -4.560 -0.214) 8.328 37.924 ( 6.254 4.098 0.215) 7.480 42.776 ( -3.117 -1.142 2.707) 4.283 43.134 ( 4.740 2.180 4.155) 6.670 43.834 ( -18.991 -7.668 -2.014) 20.580 45.507 ( 11.835 -2.477 -1.341) 12.166 45.999 ( 6.371 9.368 -0.254) 11.332 46.461 ( -2.999 -1.053 -0.826) 3.284 ======================= Grid point 110 (39/85) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -21.726 -5.137 13.902) 26.299 1.470 ( -19.007 -31.220 7.847) 37.383 2.135 ( -39.995 8.913 7.781) 41.709 2.622 ( -16.140 -20.705 5.753) 26.875 2.830 ( -15.588 -0.301 4.570) 16.247 3.134 ( -3.000 -0.412 3.198) 4.404 3.440 ( -1.935 0.908 0.940) 2.335 3.605 ( -1.062 5.698 -5.222) 7.802 3.700 ( 6.175 0.738 -7.483) 9.730 3.771 ( 1.240 0.301 -3.219) 3.463 3.816 ( 4.491 3.123 -2.705) 6.103 3.956 ( 2.919 -1.563 0.904) 3.432 4.047 ( -5.068 -3.302 1.043) 6.138 4.066 ( 4.638 5.046 2.909) 7.445 4.183 ( 0.533 -7.163 2.173) 7.505 4.262 ( 0.504 1.912 4.847) 5.235 4.482 ( -10.853 -3.334 -7.103) 13.392 4.649 ( -1.121 -0.230 -0.385) 1.207 4.791 ( -3.255 -0.976 4.279) 5.464 5.253 ( -2.008 -0.213 4.399) 4.841 5.350 ( -1.063 0.591 -1.721) 2.107 5.399 ( -0.368 0.791 -1.246) 1.521 5.572 ( 6.140 -1.188 -2.552) 6.754 5.607 ( 2.839 1.200 -1.652) 3.497 5.695 ( -0.751 0.713 -1.947) 2.205 5.787 ( 0.840 -0.060 -0.639) 1.057 6.150 ( 5.027 1.204 10.005) 11.262 6.305 ( 6.437 1.686 6.021) 8.974 6.451 ( 4.414 -1.659 -6.170) 7.765 6.537 ( 2.221 3.832 -2.547) 5.109 6.814 ( 0.194 1.030 -4.906) 5.017 6.974 ( -2.428 -0.453 7.037) 7.457 7.129 ( -7.401 -4.107 3.023) 8.988 7.211 ( -1.803 -1.060 -1.018) 2.326 7.279 ( -3.263 2.262 1.807) 4.362 8.030 ( 20.222 6.217 -6.617) 22.167 10.650 ( -0.443 -2.813 0.760) 2.948 10.715 ( -3.566 0.766 -3.120) 4.800 11.031 ( 8.938 1.023 -0.084) 8.996 11.209 ( 0.974 3.167 -0.978) 3.454 13.665 ( 1.794 -3.492 0.559) 3.966 13.765 ( -4.682 2.475 -0.205) 5.300 13.819 ( -0.396 -0.242 -1.543) 1.611 13.866 ( -0.701 -0.448 1.168) 1.434 17.556 ( 1.261 0.138 1.081) 1.667 17.658 ( -3.644 -1.320 -0.607) 3.922 18.202 ( 0.943 0.658 -0.191) 1.166 18.227 ( 1.046 0.543 -1.239) 1.710 19.560 ( 0.290 0.122 3.235) 3.251 19.568 ( -0.028 -0.028 3.118) 3.118 20.171 ( 6.522 1.861 19.045) 20.217 20.291 ( 0.127 -0.017 -2.578) 2.582 20.301 ( 0.075 0.078 -2.010) 2.013 21.550 ( -0.288 -0.166 -1.716) 1.748 22.346 ( 0.528 0.133 0.106) 0.555 22.352 ( -0.213 -0.024 -0.169) 0.273 28.088 ( 0.753 -0.376 1.209) 1.473 28.140 ( -0.851 0.473 0.481) 1.085 28.362 ( 0.524 0.022 -0.887) 1.031 28.374 ( -0.125 0.410 -1.055) 1.138 32.841 ( 0.147 -0.062 -0.005) 0.160 32.843 ( 0.053 0.023 -0.008) 0.058 35.701 ( 2.016 1.017 3.516) 4.178 35.807 ( 0.072 -1.207 6.401) 6.514 36.839 ( -6.429 -2.685 -5.173) 8.678 37.844 ( 0.418 0.947 -16.929) 16.961 42.783 ( -3.606 -3.181 2.735) 5.532 43.246 ( 3.977 -2.449 3.635) 5.918 43.617 ( -15.136 -2.930 -0.283) 15.419 45.140 ( -13.397 -3.377 -43.871) 45.995 46.083 ( 8.305 4.219 -1.318) 9.407 46.372 ( -2.694 -0.380 -4.700) 5.431 ======================= Grid point 111 (40/85) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -16.118 3.980 19.066) 25.281 1.357 ( -21.931 -14.642 15.130) 30.402 2.115 ( -30.955 2.337 24.990) 39.852 2.408 ( -27.206 -17.950 7.655) 33.481 2.824 ( -5.368 0.167 4.792) 7.198 3.204 ( 1.709 -1.957 5.984) 6.524 3.389 ( 2.565 -3.222 -4.632) 6.198 3.508 ( -3.027 6.170 -5.337) 8.701 3.631 ( 4.356 -0.358 -6.008) 7.430 3.787 ( -3.098 -2.448 -3.191) 5.077 3.809 ( 0.951 3.134 0.014) 3.275 3.899 ( 7.822 4.032 -1.848) 8.992 4.082 ( 1.643 -1.753 1.834) 3.023 4.161 ( 2.704 -3.091 3.456) 5.367 4.231 ( 0.385 -2.237 3.589) 4.247 4.310 ( -6.385 -2.773 0.958) 7.027 4.389 ( -0.172 1.069 4.328) 4.461 4.585 ( -4.602 2.553 -4.638) 7.014 4.787 ( -4.470 0.152 0.821) 4.547 5.237 ( -4.991 -1.109 -3.403) 6.142 5.255 ( -4.046 0.015 -2.926) 4.993 5.446 ( 4.514 0.886 -0.028) 4.600 5.559 ( 1.367 -2.621 0.931) 3.099 5.625 ( 9.057 2.730 -3.940) 10.247 5.679 ( 0.252 1.856 -2.084) 2.802 5.830 ( 3.705 -1.129 3.916) 5.508 6.287 ( 5.568 -0.064 -6.592) 8.629 6.343 ( -0.101 0.947 -2.242) 2.436 6.475 ( 4.205 0.776 5.497) 6.964 6.612 ( 5.351 -0.977 4.745) 7.218 6.750 ( 0.342 2.957 -3.469) 4.571 7.051 ( -2.461 -2.398 5.375) 6.379 7.102 ( -5.148 -1.463 3.096) 6.183 7.181 ( 0.365 -2.313 -1.659) 2.869 7.276 ( -6.850 2.925 0.758) 7.487 8.115 ( 14.232 6.252 -4.935) 16.309 10.608 ( -2.299 -0.919 -2.000) 3.182 10.664 ( -3.302 0.105 0.343) 3.321 11.100 ( 6.998 1.302 -1.112) 7.204 11.206 ( 1.351 -0.132 -1.282) 1.867 13.679 ( 1.281 -1.732 0.919) 2.342 13.734 ( -3.307 1.028 0.141) 3.466 13.795 ( 0.525 0.261 -1.084) 1.232 13.871 ( -1.080 -0.710 0.662) 1.452 17.594 ( 1.315 -0.045 1.800) 2.230 17.610 ( -2.942 -0.435 -0.864) 3.097 18.212 ( 0.840 0.423 -0.050) 0.942 18.225 ( 1.469 0.623 -0.615) 1.710 19.638 ( -0.010 -0.097 5.499) 5.500 19.644 ( -0.202 0.100 5.544) 5.548 20.229 ( 0.223 0.069 -4.598) 4.603 20.245 ( -0.086 -0.044 -4.319) 4.320 20.733 ( 21.955 4.220 22.570) 31.768 21.495 ( -0.294 -0.054 -4.339) 4.349 22.347 ( -0.168 0.016 -0.222) 0.279 22.354 ( 0.475 0.054 0.144) 0.499 28.118 ( 0.582 -0.940 1.800) 2.113 28.150 ( -1.194 0.929 1.342) 2.022 28.343 ( 0.386 0.080 -1.750) 1.794 28.350 ( -0.096 0.103 -1.694) 1.700 32.842 ( 0.072 -0.037 -0.033) 0.087 32.843 ( 0.052 -0.016 -0.043) 0.069 35.829 ( 2.702 1.362 7.927) 8.484 35.947 ( -0.524 -2.074 10.819) 11.028 36.652 ( -4.968 -0.447 -8.757) 10.078 37.326 ( -19.277 -4.056 -28.147) 34.356 42.761 ( -4.563 -4.181 1.340) 6.332 43.255 ( -1.480 -12.187 -3.756) 12.838 43.544 ( -9.228 3.477 4.976) 11.045 44.003 ( -43.191 -1.320 -31.949) 53.739 46.155 ( 7.494 1.634 -0.899) 7.722 46.264 ( -1.204 0.226 -5.721) 5.851 ======================= Grid point 115 (41/85) ======================= q-point: ( 0.33 -0.67 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( -0.000 -11.007 -13.291) 17.256 2.474 ( -0.000 -24.434 -1.330) 24.470 2.520 ( -0.000 -8.269 5.522) 9.943 2.876 ( 0.000 4.078 5.598) 6.925 2.893 ( 0.000 7.184 5.309) 8.933 3.140 ( -0.000 -9.332 0.713) 9.359 3.430 ( -0.000 -5.530 0.932) 5.608 3.500 ( 0.000 17.319 -4.089) 17.795 3.613 ( 0.000 1.254 1.234) 1.759 3.670 ( -0.000 0.950 5.364) 5.447 3.866 ( 0.000 0.507 -2.227) 2.284 3.891 ( -0.000 3.304 6.853) 7.608 4.099 ( 0.000 6.143 -2.079) 6.486 4.245 ( 0.000 2.480 -2.697) 3.664 4.347 ( 0.000 0.021 -3.337) 3.337 4.390 ( 0.000 3.334 0.594) 3.386 4.582 ( 0.000 2.489 -0.038) 2.489 4.691 ( 0.000 4.216 -0.421) 4.237 5.053 ( -0.000 -4.864 6.329) 7.982 5.236 ( -0.000 1.680 10.283) 10.420 5.277 ( -0.000 1.593 6.846) 7.029 5.432 ( 0.000 -3.593 -7.703) 8.500 5.525 ( -0.000 -4.444 -5.483) 7.058 5.528 ( -0.000 -2.931 2.850) 4.088 5.568 ( -0.000 -1.449 -0.468) 1.523 5.857 ( -0.000 0.799 4.095) 4.173 6.152 ( -0.000 -1.121 0.410) 1.193 6.168 ( 0.000 2.152 -14.992) 15.146 6.248 ( 0.000 4.989 -2.545) 5.601 6.589 ( 0.000 4.642 -3.577) 5.861 6.606 ( 0.000 4.114 -1.488) 4.375 6.931 ( -0.000 -2.858 5.310) 6.030 7.171 ( 0.000 0.486 -2.573) 2.619 7.174 ( -0.000 -1.408 2.175) 2.591 7.284 ( -0.000 -3.232 5.483) 6.365 7.936 ( -0.000 -7.221 -7.159) 10.169 10.490 ( -0.000 -3.256 -0.374) 3.277 10.731 ( 0.000 9.268 1.014) 9.323 10.986 ( -0.000 -4.490 -1.915) 4.881 11.121 ( 0.000 2.187 -0.660) 2.284 13.669 ( -0.000 -4.393 -0.455) 4.416 13.808 ( 0.000 1.457 1.462) 2.064 13.848 ( -0.000 -0.229 1.098) 1.121 13.878 ( 0.000 2.507 0.046) 2.508 17.491 ( 0.000 1.187 -0.494) 1.285 17.807 ( -0.000 -2.549 1.572) 2.995 18.178 ( 0.000 0.594 -0.850) 1.037 18.222 ( -0.000 -0.817 0.103) 0.824 19.633 ( 0.000 -0.179 -5.801) 5.803 19.642 ( 0.000 0.247 -5.749) 5.754 20.226 ( -0.000 0.059 4.424) 4.424 20.233 ( -0.000 0.269 4.547) 4.555 20.328 ( 0.000 0.167 -16.711) 16.712 21.531 ( -0.000 -0.758 1.955) 2.097 22.324 ( 0.000 0.275 -0.120) 0.300 22.364 ( -0.000 -0.219 0.024) 0.220 28.110 ( 0.000 -1.205 -2.095) 2.417 28.169 ( 0.000 1.114 -1.469) 1.844 28.321 ( -0.000 0.406 1.526) 1.579 28.329 ( -0.000 1.139 1.724) 2.066 32.839 ( -0.000 -0.196 -0.038) 0.199 32.840 ( -0.000 -0.030 0.009) 0.032 35.713 ( 0.000 0.052 -6.244) 6.244 35.797 ( 0.000 4.271 -6.608) 7.868 37.019 ( -0.000 -9.099 11.211) 14.439 37.420 ( -0.000 8.105 14.512) 16.622 42.790 ( 0.000 4.757 2.165) 5.227 42.810 ( 0.000 4.338 2.224) 4.875 44.437 ( -0.000 -11.291 11.282) 15.961 44.795 ( -0.000 -0.654 14.055) 14.070 45.704 ( 0.000 8.652 -1.429) 8.769 46.440 ( -0.000 -2.400 5.705) 6.189 ======================= Grid point 117 (42/85) ======================= q-point: (-0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -16.997 -10.508 -7.875) 21.479 2.307 ( -0.766 -35.850 -1.347) 35.884 2.526 ( 1.566 -11.585 0.746) 11.714 2.808 ( 5.929 -5.078 -5.537) 9.571 3.043 ( 4.866 0.791 4.101) 6.412 3.314 ( -5.188 8.082 11.605) 15.064 3.428 ( 2.528 1.257 1.775) 3.335 3.524 ( -2.278 14.500 -2.162) 14.836 3.656 ( 0.458 -1.437 3.194) 3.532 3.720 ( -5.765 0.890 3.694) 6.905 3.829 ( -3.507 3.054 -3.235) 5.665 4.007 ( -0.986 4.049 1.363) 4.385 4.051 ( -9.533 6.089 0.674) 11.331 4.153 ( 0.133 -2.468 -3.788) 4.523 4.261 ( -2.260 1.969 -3.948) 4.957 4.437 ( -0.372 -5.146 3.121) 6.030 4.583 ( -3.580 3.676 -0.154) 5.134 4.756 ( 7.037 5.479 -0.944) 8.968 5.128 ( -6.870 -7.458 8.131) 12.997 5.278 ( 2.187 -0.475 -8.522) 8.811 5.302 ( 0.567 -1.016 -3.683) 3.863 5.361 ( 1.228 -1.827 0.951) 2.398 5.499 ( 4.512 -0.845 6.918) 8.303 5.583 ( -1.125 1.129 3.184) 3.561 5.628 ( 0.581 -1.934 5.238) 5.614 5.898 ( -6.978 3.581 -2.856) 8.347 5.925 ( 2.597 2.277 -9.874) 10.461 6.005 ( 4.036 4.642 -7.503) 9.702 6.424 ( -2.290 -2.918 9.351) 10.060 6.567 ( 1.394 4.604 -2.133) 5.262 6.602 ( 4.158 6.803 -2.566) 8.376 6.977 ( -1.762 -2.689 2.044) 3.810 7.150 ( -0.685 3.271 1.484) 3.657 7.173 ( -0.081 2.251 -1.572) 2.747 7.397 ( 9.476 -10.917 5.101) 15.330 7.744 ( -3.313 -7.461 -8.353) 11.680 10.491 ( 4.635 -3.575 0.103) 5.854 10.793 ( -0.731 8.116 1.046) 8.216 10.927 ( -0.856 -3.242 -2.040) 3.925 11.132 ( 0.418 4.068 -0.103) 4.090 13.642 ( 0.712 -4.665 -0.164) 4.722 13.835 ( -0.588 0.697 1.370) 1.646 13.864 ( 0.097 -0.094 0.587) 0.602 13.886 ( -1.684 2.839 0.072) 3.301 17.495 ( 0.518 0.811 0.072) 0.965 17.804 ( -1.404 -2.901 0.623) 3.283 18.172 ( 0.446 1.173 -0.636) 1.407 18.219 ( 0.140 -0.548 -0.071) 0.570 19.552 ( 0.128 -0.162 -3.274) 3.281 19.565 ( -0.009 0.247 -3.126) 3.135 20.086 ( 0.279 -0.024 -10.499) 10.502 20.286 ( 0.018 0.029 2.364) 2.365 20.296 ( 0.094 0.207 2.321) 2.332 21.558 ( -0.138 -0.162 1.366) 1.382 22.325 ( 0.205 0.278 0.002) 0.346 22.363 ( -0.105 -0.151 -0.011) 0.184 28.074 ( -0.027 -1.001 -1.142) 1.519 28.156 ( 0.069 1.104 -0.832) 1.384 28.344 ( 0.185 0.285 0.761) 0.833 28.362 ( 0.196 1.358 1.009) 1.703 32.838 ( 0.046 -0.211 -0.023) 0.217 32.840 ( 0.020 -0.038 0.018) 0.046 35.638 ( 1.106 -0.301 -3.022) 3.232 35.733 ( 0.129 2.757 -2.905) 4.007 37.109 ( -2.795 -8.382 5.915) 10.633 37.676 ( 2.169 7.511 8.516) 11.560 42.827 ( -3.867 2.531 2.671) 5.338 42.911 ( 4.569 3.615 3.388) 6.739 44.439 ( -15.919 -10.848 4.155) 19.707 45.017 ( 13.398 -5.248 7.006) 16.004 45.800 ( 1.493 13.540 3.208) 13.995 46.507 ( -1.184 -1.660 3.410) 3.974 ======================= Grid point 118 (43/85) ======================= q-point: (-0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -21.427 -8.772 1.888) 23.230 2.028 ( -10.602 -38.263 0.351) 39.706 2.486 ( 1.047 -11.753 1.292) 11.870 2.837 ( 11.718 -1.505 0.527) 11.826 3.118 ( 2.499 -1.777 0.619) 3.128 3.350 ( -16.987 5.024 1.037) 17.745 3.457 ( -5.180 0.751 -0.028) 5.235 3.631 ( 3.011 10.519 3.642) 11.532 3.687 ( -11.677 9.844 1.181) 15.318 3.725 ( 4.121 1.483 2.429) 5.008 3.786 ( -0.187 0.635 0.424) 0.786 3.937 ( -6.358 2.096 -4.501) 8.067 3.998 ( -4.383 4.844 -1.555) 6.715 4.147 ( -0.209 -5.445 0.742) 5.499 4.197 ( 0.007 0.489 -0.884) 1.011 4.469 ( -6.575 -2.254 3.580) 7.819 4.579 ( 0.429 -2.614 2.338) 3.533 4.776 ( -0.727 -0.766 0.322) 1.104 5.030 ( -14.262 -5.879 -4.720) 16.132 5.209 ( 1.559 -1.648 0.601) 2.346 5.289 ( 6.577 1.910 -0.979) 6.918 5.364 ( 0.648 -2.397 -1.143) 2.734 5.554 ( -3.555 3.027 -2.188) 5.156 5.626 ( 2.953 -3.860 1.415) 5.061 5.721 ( 2.529 4.170 -4.140) 6.397 5.843 ( 5.044 0.640 5.150) 7.238 5.861 ( -3.629 1.186 2.077) 4.346 6.041 ( 5.130 4.182 0.752) 6.661 6.463 ( -2.090 4.520 0.497) 5.005 6.500 ( 1.735 0.633 -7.202) 7.435 6.739 ( 7.467 3.173 3.825) 8.970 6.957 ( -2.164 -0.858 -0.320) 2.350 7.174 ( -1.419 0.408 1.880) 2.390 7.241 ( -1.234 7.153 5.484) 9.097 7.495 ( 8.090 -8.914 -2.629) 12.321 7.525 ( 2.805 -7.569 -5.519) 9.778 10.535 ( 7.333 -3.959 0.626) 8.357 10.844 ( -0.620 3.864 1.325) 4.131 10.863 ( -1.186 0.220 -2.557) 2.827 11.163 ( 1.227 5.368 -0.495) 5.529 13.628 ( 1.392 -4.410 0.312) 4.635 13.853 ( -0.472 -0.031 0.781) 0.913 13.863 ( -0.788 -0.087 -0.136) 0.805 13.881 ( -3.020 2.728 0.143) 4.072 17.510 ( 0.793 0.241 0.629) 1.040 17.774 ( -2.574 -2.557 -0.213) 3.635 18.176 ( 0.802 1.363 -0.489) 1.655 18.216 ( 0.630 0.071 -0.604) 0.876 19.523 ( 0.173 -0.095 -0.040) 0.201 19.539 ( 0.021 0.181 0.046) 0.188 19.988 ( -0.113 -0.050 -0.142) 0.188 20.309 ( 0.161 -0.039 0.122) 0.206 20.317 ( 0.005 0.174 -0.081) 0.192 21.570 ( -0.188 -0.153 0.201) 0.315 22.330 ( 0.372 0.198 0.079) 0.429 22.360 ( -0.165 -0.057 -0.096) 0.199 28.062 ( 0.332 -0.652 0.034) 0.732 28.151 ( -0.279 0.883 -0.222) 0.952 28.354 ( 0.379 0.198 -0.026) 0.429 28.379 ( 0.148 1.193 -0.012) 1.202 32.837 ( 0.136 -0.172 0.003) 0.219 32.841 ( 0.072 -0.023 0.027) 0.080 35.623 ( 1.247 -0.398 0.341) 1.352 35.731 ( 0.261 0.916 1.436) 1.723 37.084 ( -4.736 -6.417 -0.051) 7.975 37.822 ( 4.184 5.664 0.202) 7.045 42.846 ( -4.349 -0.577 3.378) 5.537 43.038 ( 5.396 1.372 4.095) 6.911 44.221 ( -21.533 -8.112 -1.431) 23.055 45.208 ( 18.947 -5.240 -1.019) 19.685 45.924 ( 2.058 12.653 -0.391) 12.826 46.508 ( -1.878 -0.622 -1.156) 2.291 ======================= Grid point 119 (44/85) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -22.129 -5.086 11.377) 25.397 1.777 ( -14.223 -30.514 6.953) 34.376 2.480 ( -1.165 -7.548 4.076) 8.657 2.967 ( 2.583 -2.003 5.189) 6.133 3.077 ( -22.147 1.160 -1.878) 22.256 3.150 ( -3.976 -0.417 0.802) 4.078 3.480 ( 2.068 1.191 0.759) 2.504 3.640 ( -4.880 4.277 -2.167) 6.842 3.681 ( -3.438 1.187 -3.283) 4.900 3.751 ( -0.607 2.187 -4.240) 4.809 3.783 ( -0.241 1.463 -2.307) 2.742 3.911 ( -0.820 4.782 5.885) 7.627 4.003 ( 0.555 8.690 0.601) 8.728 4.139 ( 0.059 -6.286 3.813) 7.353 4.229 ( -0.113 -0.117 3.396) 3.400 4.336 ( -16.204 -10.061 -0.709) 19.086 4.637 ( 1.851 -3.828 0.473) 4.278 4.696 ( -9.474 -3.009 -5.258) 11.246 4.852 ( -3.984 0.793 2.233) 4.635 5.274 ( 1.023 0.230 5.109) 5.215 5.313 ( 2.393 -1.213 -3.904) 4.737 5.383 ( 6.310 2.181 1.237) 6.790 5.470 ( -2.767 2.841 -4.836) 6.254 5.617 ( 1.102 -2.112 -2.053) 3.145 5.659 ( 2.043 1.824 -4.489) 5.258 5.838 ( -4.774 -1.024 -0.722) 4.936 6.067 ( 3.982 -0.196 11.550) 12.219 6.171 ( 8.133 0.434 4.741) 9.424 6.372 ( 3.841 1.316 -9.335) 10.180 6.508 ( -0.124 5.679 1.608) 5.903 6.803 ( 1.521 2.497 -3.825) 4.815 6.975 ( 1.871 -1.053 3.941) 4.488 7.200 ( -2.428 -1.941 3.154) 4.428 7.294 ( -3.455 -5.183 -5.088) 8.043 7.372 ( -6.793 6.818 5.938) 11.308 7.619 ( 22.016 -1.566 -3.818) 22.400 10.596 ( 6.512 -3.727 1.009) 7.571 10.782 ( -3.633 0.416 -2.923) 4.681 10.909 ( 3.088 3.244 1.155) 4.625 11.184 ( 1.658 4.140 -1.778) 4.801 13.631 ( 1.668 -3.490 0.840) 3.958 13.832 ( -0.982 -0.552 -1.415) 1.809 13.854 ( -4.265 2.303 -0.066) 4.847 13.875 ( -0.345 -0.476 0.813) 1.003 17.534 ( 1.021 -0.307 1.172) 1.584 17.726 ( -3.317 -1.551 -0.734) 3.735 18.184 ( 0.995 1.215 -0.386) 1.617 18.209 ( 0.874 0.656 -1.204) 1.626 19.554 ( 0.284 0.036 3.280) 3.293 19.568 ( 0.017 0.038 3.141) 3.142 20.101 ( 1.913 0.456 12.449) 12.603 20.289 ( 0.044 -0.063 -2.468) 2.469 20.299 ( 0.144 0.121 -2.111) 2.120 21.555 ( -0.296 -0.244 -1.616) 1.661 22.337 ( 0.484 0.080 0.117) 0.505 22.356 ( -0.204 0.034 -0.188) 0.280 28.074 ( 0.672 -0.467 1.149) 1.411 28.154 ( -0.609 0.757 0.520) 1.102 28.352 ( 0.477 0.140 -0.842) 0.977 28.376 ( 0.015 0.741 -1.096) 1.323 32.838 ( 0.186 -0.113 0.019) 0.218 32.842 ( 0.091 -0.022 0.009) 0.094 35.670 ( 1.283 -0.080 3.868) 4.076 35.800 ( 0.519 -1.057 6.172) 6.283 36.957 ( -5.726 -3.879 -5.491) 8.831 37.797 ( 3.356 3.033 -10.680) 11.598 42.858 ( -4.437 -3.939 4.000) 7.155 43.158 ( 5.339 -3.165 3.998) 7.383 43.951 ( -20.018 -3.358 -2.557) 20.458 45.171 ( 7.980 -2.002 -19.658) 21.311 45.954 ( 4.637 7.122 -4.200) 9.480 46.423 ( -2.555 0.405 -5.643) 6.208 ======================= Grid point 120 (45/85) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -19.370 3.836 15.359) 25.016 1.698 ( -15.409 -19.586 14.732) 28.950 2.520 ( -4.931 -2.685 6.874) 8.876 2.850 ( -23.779 -3.669 4.870) 24.549 2.990 ( -7.552 -1.649 2.809) 8.224 3.231 ( -0.808 1.361 5.270) 5.503 3.448 ( -8.637 -11.222 -6.668) 15.653 3.504 ( 6.512 1.759 -3.033) 7.396 3.591 ( -5.553 1.620 -2.034) 6.132 3.717 ( 2.636 -1.173 -1.363) 3.191 3.808 ( 0.278 13.092 0.629) 13.110 3.941 ( -7.227 -4.823 -2.694) 9.097 4.079 ( -1.862 -4.088 1.585) 4.763 4.119 ( -2.632 0.992 1.161) 3.043 4.217 ( 1.000 -4.594 6.187) 7.771 4.337 ( 3.521 1.052 4.500) 5.810 4.469 ( -8.022 -2.209 -3.200) 8.915 4.670 ( -3.143 0.288 0.015) 3.156 4.870 ( -4.013 1.756 1.949) 4.794 5.265 ( 2.574 -1.027 -3.123) 4.175 5.330 ( -1.113 1.405 -3.557) 3.983 5.390 ( -0.248 -0.455 -0.832) 0.980 5.432 ( 5.197 1.383 -2.725) 6.029 5.585 ( -0.482 -2.679 -1.267) 3.003 5.657 ( 2.944 1.612 -0.100) 3.358 5.774 ( 1.131 1.156 -1.954) 2.537 6.182 ( 5.068 0.095 -6.247) 8.044 6.310 ( 7.054 -4.401 1.021) 8.377 6.368 ( 2.365 3.909 8.000) 9.212 6.574 ( -0.042 1.505 4.221) 4.482 6.746 ( 0.055 2.376 -3.307) 4.072 7.053 ( 2.909 -2.359 2.604) 4.561 7.176 ( -2.432 -3.200 -1.785) 4.398 7.208 ( -3.688 -2.555 2.078) 4.945 7.430 ( -8.711 6.761 3.842) 11.677 7.769 ( 21.643 4.861 -3.667) 22.483 10.638 ( 1.630 -2.640 0.571) 3.155 10.705 ( -2.347 1.491 -2.370) 3.654 10.977 ( 4.615 2.124 0.695) 5.128 11.176 ( 1.867 1.096 -2.380) 3.217 13.651 ( 1.601 -2.036 1.309) 2.902 13.789 ( -1.184 -0.210 -1.941) 2.284 13.819 ( -4.209 1.046 0.050) 4.337 13.883 ( -0.133 -0.948 0.614) 1.137 17.568 ( 1.365 -0.655 1.694) 2.272 17.673 ( -3.523 -0.413 -1.041) 3.697 18.193 ( 1.051 0.919 -0.296) 1.427 18.202 ( 0.999 0.944 -0.874) 1.629 19.637 ( 0.188 0.059 5.700) 5.704 19.646 ( -0.033 -0.002 5.662) 5.662 20.227 ( 0.016 0.043 -4.565) 4.566 20.245 ( 0.165 -0.032 -4.294) 4.297 20.454 ( 9.094 1.160 20.246) 22.225 21.502 ( -0.435 -0.009 -4.171) 4.194 22.344 ( 0.552 -0.019 0.137) 0.569 22.351 ( -0.235 0.103 -0.229) 0.344 28.106 ( 0.666 -0.592 1.966) 2.158 28.168 ( -0.717 0.829 1.311) 1.709 28.335 ( 0.425 0.169 -1.652) 1.714 28.352 ( -0.039 0.254 -1.843) 1.861 32.840 ( 0.157 -0.070 0.008) 0.172 32.842 ( 0.066 -0.043 -0.033) 0.085 35.785 ( 1.927 0.455 7.567) 7.822 35.945 ( 0.642 -2.742 10.917) 11.274 36.756 ( -5.664 -1.203 -9.506) 11.130 37.521 ( -4.110 -0.004 -21.478) 21.868 42.854 ( -5.162 -6.710 3.701) 9.240 43.220 ( 3.624 -10.441 1.457) 11.147 43.764 ( -14.192 2.797 0.643) 14.479 44.608 ( -19.603 1.971 -33.453) 38.824 45.996 ( 8.687 2.338 -1.141) 9.068 46.294 ( -1.940 1.190 -6.800) 7.171 ======================= Grid point 121 (46/85) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -15.080 10.805 16.552) 24.862 1.762 ( -15.924 -7.528 17.514) 24.839 2.580 ( -4.624 -6.242 5.283) 9.395 2.772 ( -14.140 -2.669 8.379) 16.651 2.948 ( -12.969 -3.643 6.059) 14.771 3.211 ( -7.997 -8.435 0.433) 11.632 3.286 ( 2.838 4.919 -3.752) 6.807 3.516 ( -1.699 -0.445 -1.926) 2.606 3.552 ( 0.115 -1.357 2.400) 2.760 3.702 ( -6.309 -5.719 -8.116) 11.764 3.784 ( 8.648 1.057 2.347) 9.023 3.936 ( 2.157 11.512 3.987) 12.372 4.067 ( 0.526 -3.665 0.464) 3.731 4.169 ( -0.121 -2.553 1.821) 3.139 4.280 ( -1.072 -3.928 2.673) 4.871 4.394 ( -1.821 -0.087 3.016) 3.525 4.437 ( -0.608 -2.429 2.064) 3.245 4.601 ( -7.213 4.152 -3.093) 8.879 4.870 ( -5.808 2.956 2.179) 6.872 5.214 ( -6.262 0.410 -5.091) 8.081 5.236 ( -0.266 -1.464 -0.987) 1.786 5.362 ( 3.667 -2.875 -3.217) 5.662 5.452 ( 11.085 -0.472 -3.054) 11.507 5.524 ( 2.413 -1.361 -4.346) 5.154 5.689 ( 0.250 4.319 1.460) 4.565 5.828 ( 5.666 -3.283 1.536) 6.726 6.118 ( 4.953 4.468 -5.244) 8.485 6.285 ( 1.047 -2.794 -4.823) 5.671 6.540 ( 2.320 0.908 5.040) 5.622 6.674 ( 0.695 -0.731 6.783) 6.858 6.722 ( 0.165 1.007 -1.466) 1.786 7.080 ( 2.962 -2.446 -2.471) 4.567 7.141 ( -2.157 -1.616 1.993) 3.352 7.178 ( -3.808 -1.258 0.131) 4.013 7.416 ( -11.577 7.576 1.136) 13.882 7.934 ( 18.113 3.418 -1.683) 18.509 10.605 ( -3.095 1.512 -1.419) 3.725 10.690 ( -0.607 -1.279 0.523) 1.510 11.037 ( 4.887 2.124 -0.190) 5.332 11.156 ( 2.240 -1.570 -1.861) 3.308 13.680 ( 1.133 -0.936 1.371) 2.010 13.747 ( -0.768 0.011 -1.573) 1.750 13.798 ( -2.319 0.651 0.641) 2.493 13.882 ( -0.483 -1.287 0.204) 1.390 17.612 ( 1.812 -0.789 2.152) 2.922 17.620 ( -3.294 0.302 -1.328) 3.565 18.203 ( 1.148 0.679 -0.143) 1.342 18.207 ( 1.132 0.727 -0.311) 1.381 19.751 ( -0.140 -0.082 7.222) 7.223 19.759 ( -0.166 0.131 7.132) 7.135 20.133 ( 0.089 0.150 -6.166) 6.169 20.152 ( 0.029 -0.159 -6.252) 6.255 20.912 ( 14.093 0.113 17.006) 22.087 21.396 ( -0.745 0.511 -7.688) 7.741 22.345 ( -0.255 0.133 -0.236) 0.372 22.351 ( 0.568 -0.085 0.140) 0.591 28.146 ( 0.355 -0.701 2.477) 2.599 28.193 ( -0.790 0.758 1.748) 2.063 28.304 ( 0.272 0.263 -2.460) 2.489 28.318 ( 0.006 0.027 -1.936) 1.936 32.840 ( 0.093 -0.052 -0.020) 0.109 32.841 ( 0.051 -0.057 -0.061) 0.098 35.976 ( 3.190 0.879 11.107) 11.590 36.161 ( 0.257 -3.715 15.177) 15.627 36.520 ( -4.546 1.166 -11.604) 12.517 37.015 ( -13.726 -1.066 -24.250) 27.886 42.814 ( -6.425 -6.331 2.171) 9.277 43.117 ( -4.452 -13.623 -6.186) 15.610 43.750 ( -7.423 5.138 6.126) 10.909 43.973 ( -21.710 6.678 -11.801) 25.596 46.080 ( 8.170 0.390 0.455) 8.192 46.165 ( -1.328 1.432 -7.093) 7.357 ======================= Grid point 126 (47/85) ======================= q-point: ( 0.44 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -0.000 -9.175 0.639) 9.197 2.124 ( -0.000 -38.611 2.747) 38.708 2.471 ( -0.000 -11.352 1.321) 11.428 2.668 ( -0.000 -1.205 -1.308) 1.778 3.084 ( -0.000 -2.324 1.851) 2.971 3.424 ( 0.000 2.594 0.770) 2.706 3.577 ( 0.000 12.967 -2.511) 13.208 3.604 ( 0.000 8.294 8.598) 11.947 3.649 ( -0.000 -3.305 -0.956) 3.440 3.791 ( -0.000 -0.963 2.215) 2.415 3.803 ( 0.000 4.378 -3.849) 5.829 4.069 ( 0.000 3.936 1.281) 4.139 4.074 ( -0.000 -4.197 -0.806) 4.274 4.167 ( -0.000 2.052 3.671) 4.206 4.200 ( 0.000 -0.514 -4.067) 4.100 4.434 ( -0.000 -10.510 2.080) 10.714 4.713 ( 0.000 14.193 -0.034) 14.194 4.721 ( -0.000 1.347 3.245) 3.513 5.105 ( 0.000 2.869 -10.287) 10.680 5.195 ( 0.000 0.562 -3.403) 3.449 5.278 ( -0.000 -5.634 6.667) 8.729 5.386 ( -0.000 -3.280 2.109) 3.899 5.527 ( -0.000 -4.596 0.076) 4.597 5.632 ( 0.000 2.731 1.070) 2.933 5.690 ( 0.000 5.337 -10.317) 11.615 5.779 ( -0.000 -0.326 8.724) 8.730 5.881 ( 0.000 1.681 -0.362) 1.720 6.011 ( 0.000 2.237 1.095) 2.491 6.489 ( 0.000 1.872 -8.722) 8.921 6.525 ( 0.000 13.604 -3.731) 14.107 6.618 ( -0.000 -4.199 8.841) 9.788 6.978 ( -0.000 -2.082 -1.571) 2.609 7.188 ( -0.000 0.334 2.231) 2.255 7.253 ( 0.000 8.638 5.661) 10.328 7.338 ( -0.000 -16.691 1.985) 16.809 7.570 ( -0.000 -7.392 -8.092) 10.960 10.455 ( -0.000 -3.106 0.483) 3.143 10.846 ( 0.000 5.718 0.525) 5.742 10.886 ( -0.000 -1.925 -1.576) 2.488 11.149 ( 0.000 5.586 -0.894) 5.657 13.615 ( -0.000 -4.282 0.322) 4.294 13.856 ( -0.000 -0.442 0.715) 0.840 13.870 ( -0.000 -0.273 0.129) 0.302 13.913 ( 0.000 3.069 0.077) 3.070 17.503 ( -0.000 0.163 0.727) 0.745 17.799 ( -0.000 -2.667 -0.218) 2.676 18.168 ( 0.000 1.635 -0.561) 1.729 18.209 ( 0.000 -0.074 -0.679) 0.683 19.522 ( -0.000 -0.139 -0.018) 0.140 19.538 ( 0.000 0.216 0.022) 0.217 19.989 ( 0.000 -0.044 -0.184) 0.189 20.307 ( -0.000 -0.041 0.099) 0.107 20.317 ( 0.000 0.192 -0.046) 0.197 21.572 ( -0.000 -0.171 0.218) 0.277 22.326 ( 0.000 0.190 0.088) 0.209 22.362 ( 0.000 -0.046 -0.110) 0.119 28.058 ( -0.000 -0.849 -0.063) 0.851 28.154 ( 0.000 1.141 -0.144) 1.150 28.351 ( 0.000 0.219 -0.042) 0.223 28.378 ( 0.000 1.416 0.003) 1.416 32.836 ( -0.000 -0.215 -0.004) 0.215 32.840 ( -0.000 -0.058 0.021) 0.062 35.611 ( -0.000 -0.828 0.832) 1.174 35.728 ( 0.000 1.319 1.221) 1.797 37.131 ( -0.000 -7.481 0.032) 7.481 37.781 ( 0.000 6.589 0.180) 6.591 42.930 ( -0.000 1.150 3.722) 3.895 42.944 ( -0.000 -0.471 3.875) 3.904 44.514 ( -0.000 -9.752 -0.694) 9.777 44.938 ( -0.000 -4.135 -1.380) 4.360 45.907 ( 0.000 13.237 -0.376) 13.242 46.526 ( 0.000 -0.463 -1.273) 1.354 ======================= Grid point 128 (48/85) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( -13.727 -6.036 9.860) 17.947 1.978 ( -6.174 -30.047 5.934) 31.244 2.466 ( 0.859 -9.378 4.111) 10.275 2.772 ( 11.043 -0.354 6.187) 12.663 3.074 ( 1.722 -0.982 -2.557) 3.235 3.444 ( -3.082 3.421 -1.145) 4.745 3.484 ( -6.400 -1.880 -4.147) 7.854 3.629 ( 3.567 -1.257 -2.343) 4.449 3.726 ( 2.132 -1.961 -2.426) 3.778 3.771 ( -2.803 8.152 0.684) 8.648 3.820 ( -1.269 6.091 0.865) 6.282 4.043 ( -9.492 0.748 1.645) 9.662 4.076 ( -5.797 5.016 0.742) 7.702 4.124 ( 0.981 -6.120 1.659) 6.416 4.239 ( -2.869 -0.969 4.546) 5.462 4.476 ( 8.713 -7.844 2.472) 11.981 4.677 ( -12.240 5.296 -1.335) 13.403 4.812 ( -1.847 -1.786 4.206) 4.929 4.938 ( -1.841 3.945 -9.932) 10.844 5.206 ( 3.539 3.943 -0.750) 5.351 5.308 ( -0.699 -1.842 2.401) 3.106 5.363 ( -4.889 -2.991 1.183) 5.852 5.511 ( 2.791 -2.463 -3.051) 4.813 5.536 ( 2.153 2.991 -6.585) 7.546 5.653 ( 0.439 0.163 -1.389) 1.466 5.932 ( -5.031 0.085 0.078) 5.033 5.992 ( 3.220 -0.685 9.700) 10.244 6.039 ( 5.668 2.337 7.117) 9.394 6.315 ( 1.485 2.288 -11.895) 12.204 6.545 ( -2.626 12.550 -0.226) 12.824 6.747 ( 3.708 -1.047 3.023) 4.897 6.939 ( 1.300 -0.457 -1.345) 1.925 7.226 ( 1.093 -2.427 1.442) 3.028 7.310 ( 7.445 -12.491 0.856) 14.567 7.330 ( -0.776 -2.640 -3.691) 4.604 7.473 ( -3.034 5.230 4.358) 7.453 10.474 ( 4.397 -2.858 1.010) 5.340 10.843 ( -2.529 0.485 -1.676) 3.072 10.884 ( 0.746 3.093 0.879) 3.301 11.155 ( 1.066 4.945 -2.320) 5.565 13.608 ( 0.664 -3.336 0.976) 3.538 13.852 ( -1.022 -0.831 -0.577) 1.438 13.869 ( 0.543 -0.601 0.157) 0.825 13.918 ( -1.841 2.121 -0.182) 2.815 17.521 ( 0.381 -0.605 1.251) 1.441 17.771 ( -1.330 -1.692 -0.803) 2.297 18.169 ( 0.437 1.659 -0.515) 1.791 18.197 ( 0.349 0.683 -1.094) 1.336 19.550 ( 0.114 -0.055 3.248) 3.250 19.567 ( 0.013 0.109 3.142) 3.144 20.082 ( 0.426 0.261 10.338) 10.350 20.289 ( -0.000 -0.102 -2.200) 2.202 20.296 ( 0.078 0.163 -2.361) 2.368 21.560 ( -0.128 -0.289 -1.539) 1.571 22.330 ( 0.196 0.051 0.127) 0.239 22.359 ( -0.085 0.076 -0.198) 0.229 28.065 ( 0.267 -0.483 1.099) 1.230 28.161 ( -0.214 0.888 0.487) 1.035 28.345 ( 0.189 0.210 -0.799) 0.847 28.375 ( 0.044 0.979 -1.125) 1.492 32.835 ( 0.085 -0.149 0.032) 0.175 32.840 ( 0.049 -0.052 0.025) 0.076 35.654 ( 0.400 -1.273 4.459) 4.654 35.792 ( 0.305 -0.450 5.652) 5.679 37.035 ( -2.294 -4.995 -5.684) 7.907 37.747 ( 1.574 4.093 -8.523) 9.585 42.949 ( -5.279 -3.904 4.391) 7.899 43.053 ( 5.717 -3.670 4.295) 8.037 44.316 ( -16.226 -4.998 -5.471) 17.838 44.936 ( 13.314 -1.845 -8.035) 15.660 45.908 ( 0.891 8.664 -6.057) 10.609 46.458 ( -1.012 0.966 -5.924) 6.087 ======================= Grid point 129 (49/85) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -14.044 -4.191 10.284) 17.904 1.954 ( -13.568 -13.743 15.789) 24.945 2.511 ( 1.883 -7.621 3.926) 8.777 2.979 ( 3.187 -0.347 1.329) 3.470 3.074 ( 10.764 1.100 2.810) 11.179 3.250 ( -10.089 -1.386 -6.254) 11.951 3.453 ( -1.244 -6.831 0.195) 6.946 3.587 ( -2.967 -4.594 -2.674) 6.088 3.646 ( 0.573 -0.668 -1.112) 1.418 3.753 ( -4.245 -3.333 -1.208) 5.531 3.873 ( -5.710 17.653 0.097) 18.553 4.012 ( -1.514 0.026 0.988) 1.808 4.091 ( -2.774 5.643 3.031) 6.981 4.198 ( 0.946 -7.289 7.884) 10.779 4.281 ( -0.437 -1.346 2.955) 3.276 4.404 ( -15.388 -9.178 -4.725) 18.530 4.588 ( -3.304 -1.362 -2.240) 4.218 4.701 ( -3.814 -0.243 -2.627) 4.638 4.934 ( -2.665 3.054 4.032) 5.717 5.189 ( 2.640 2.709 -5.779) 6.907 5.340 ( 1.614 0.293 -0.772) 1.813 5.359 ( -0.404 0.537 -0.803) 1.047 5.447 ( -2.013 0.036 0.360) 2.045 5.562 ( 4.489 -0.635 1.601) 4.808 5.594 ( 1.827 -1.509 -3.977) 4.630 5.807 ( -3.538 1.677 -7.151) 8.153 6.092 ( 4.098 -0.366 -6.227) 7.464 6.206 ( 2.008 0.887 1.750) 2.808 6.313 ( 4.160 1.623 12.522) 13.295 6.599 ( -1.538 6.406 2.477) 7.038 6.748 ( -0.428 0.443 -2.479) 2.554 6.968 ( 5.161 -1.581 0.447) 5.416 7.208 ( 0.413 -4.301 -2.813) 5.156 7.255 ( 0.695 -2.082 -0.062) 2.196 7.383 ( 13.279 -3.878 1.464) 13.911 7.578 ( -5.354 9.104 4.981) 11.677 10.534 ( 6.700 -2.600 1.331) 7.309 10.781 ( -4.843 1.876 -2.229) 5.652 10.931 ( 1.673 2.097 1.589) 3.118 11.141 ( 1.669 2.850 -3.095) 4.527 13.624 ( 1.091 -2.096 1.546) 2.824 13.815 ( -1.680 -0.714 -1.571) 2.409 13.875 ( 0.997 -1.080 0.105) 1.473 13.897 ( -3.354 0.887 -0.268) 3.479 17.547 ( 0.813 -1.240 1.649) 2.218 17.730 ( -2.366 -0.471 -1.202) 2.695 18.175 ( 0.770 1.448 -0.411) 1.690 18.187 ( 0.529 1.273 -0.955) 1.677 19.632 ( 0.247 0.040 5.799) 5.805 19.646 ( -0.015 -0.003 5.704) 5.704 20.228 ( -0.167 -0.014 -4.416) 4.419 20.240 ( 0.309 -0.005 -4.361) 4.372 20.350 ( 2.974 0.553 17.550) 17.809 21.510 ( -0.344 0.083 -3.959) 3.975 22.335 ( 0.368 -0.071 0.142) 0.401 22.355 ( -0.170 0.186 -0.224) 0.338 28.095 ( 0.444 -0.243 2.078) 2.139 28.177 ( -0.314 0.661 1.150) 1.363 28.329 ( 0.263 0.212 -1.515) 1.552 28.351 ( 0.073 0.406 -1.994) 2.036 32.837 ( 0.133 -0.072 0.054) 0.161 32.841 ( 0.058 -0.053 0.005) 0.079 35.760 ( 0.787 -1.251 7.777) 7.916 35.928 ( 0.935 -2.578 10.313) 10.672 36.847 ( -3.699 -2.049 -10.129) 10.976 37.548 ( 0.048 1.267 -16.872) 16.920 42.950 ( -5.121 -8.102 4.964) 10.794 43.139 ( 4.792 -9.572 3.421) 11.238 44.050 ( -15.191 0.840 -5.407) 16.146 44.763 ( 0.925 1.552 -20.760) 20.838 45.868 ( 4.436 3.653 -3.311) 6.632 46.329 ( -1.534 2.361 -7.925) 8.410 ======================= Grid point 130 (50/85) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( -11.597 3.686 13.256) 17.994 2.056 ( -16.306 -5.036 16.914) 24.027 2.530 ( 5.881 -6.696 -1.682) 9.070 2.856 ( -4.201 -4.272 -10.111) 11.753 3.132 ( 0.144 -1.503 1.671) 2.252 3.327 ( 8.811 0.302 7.916) 11.849 3.387 ( -4.647 -4.367 2.118) 6.720 3.478 ( -9.090 -6.412 -1.394) 11.211 3.643 ( -4.810 -0.897 1.055) 5.005 3.682 ( 0.130 -1.977 0.021) 1.981 3.920 ( -0.125 13.108 -1.223) 13.166 3.936 ( -16.590 -11.953 -4.375) 20.910 4.090 ( -3.518 -2.587 1.973) 4.792 4.193 ( -2.577 2.680 2.149) 4.295 4.299 ( -1.253 -1.948 4.382) 4.956 4.353 ( 5.078 -0.181 1.186) 5.218 4.485 ( -5.238 -2.145 -0.551) 5.687 4.678 ( -0.619 -0.421 -1.768) 1.920 4.973 ( -5.396 3.664 2.954) 7.160 5.156 ( 4.861 -2.315 -1.474) 5.583 5.284 ( -1.975 0.453 -2.873) 3.515 5.309 ( 2.264 -1.915 -5.074) 5.877 5.437 ( -4.261 -0.681 -2.781) 5.133 5.484 ( 1.109 -1.409 -4.541) 4.882 5.676 ( 0.336 2.757 0.416) 2.808 5.725 ( 5.202 2.361 0.131) 5.714 6.019 ( 5.342 4.174 -5.101) 8.484 6.232 ( 2.757 -0.874 -3.001) 4.168 6.542 ( -0.993 0.825 9.372) 9.461 6.664 ( -0.348 -1.402 5.616) 5.798 6.720 ( 0.250 1.194 -1.043) 1.605 7.002 ( 5.107 -1.808 -1.659) 5.666 7.169 ( -0.333 -2.420 0.607) 2.517 7.239 ( -1.835 -1.345 -0.503) 2.330 7.552 ( 15.210 2.018 1.655) 15.432 7.627 ( -5.015 8.771 1.338) 10.192 10.607 ( 5.967 -2.222 1.403) 6.520 10.703 ( -4.868 2.449 -2.368) 5.941 10.988 ( 1.443 1.818 1.956) 3.035 11.114 ( 1.833 0.769 -2.856) 3.480 13.657 ( 1.226 -1.006 1.830) 2.422 13.764 ( -1.474 -0.305 -2.026) 2.524 13.863 ( -3.642 -0.059 0.157) 3.646 13.878 ( 0.824 -1.415 -0.085) 1.639 17.581 ( 1.434 -1.565 1.930) 2.869 17.681 ( -2.979 0.412 -1.550) 3.383 18.184 ( 0.861 1.257 -0.238) 1.542 18.189 ( 0.792 1.360 -0.408) 1.626 19.751 ( 0.195 0.059 7.299) 7.302 19.760 ( -0.093 -0.028 7.266) 7.267 20.134 ( -0.129 0.114 -6.131) 6.133 20.149 ( 0.272 -0.190 -6.230) 6.239 20.723 ( 6.547 0.266 18.601) 19.722 21.412 ( -0.888 1.139 -7.110) 7.255 22.341 ( 0.497 -0.139 0.154) 0.539 22.350 ( -0.266 0.255 -0.204) 0.421 28.139 ( 0.313 -0.249 2.684) 2.713 28.202 ( -0.279 0.486 1.582) 1.679 28.299 ( 0.172 0.317 -2.237) 2.265 28.316 ( 0.244 0.028 -2.142) 2.156 32.838 ( 0.100 -0.038 0.042) 0.115 32.841 ( 0.027 -0.060 -0.032) 0.073 35.928 ( 1.856 -0.769 10.709) 10.896 36.141 ( 1.627 -4.640 14.889) 15.680 36.604 ( -4.066 0.552 -12.665) 13.313 37.180 ( -4.936 -0.684 -22.166) 22.719 42.934 ( -6.036 -10.453 4.751) 12.972 43.133 ( 1.194 -14.659 -0.540) 14.717 43.896 ( -7.960 4.344 -0.723) 9.098 44.320 ( -13.113 5.247 -20.910) 25.233 45.926 ( 7.523 1.106 1.306) 7.715 46.193 ( -1.533 3.222 -7.508) 8.313 ======================= Grid point 131 (51/85) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -10.162 6.152 14.410) 18.675 2.181 ( -14.207 3.877 14.277) 20.511 2.512 ( 10.505 -5.349 -4.887) 12.761 2.590 ( 4.476 -9.076 -14.179) 17.420 3.202 ( -2.194 -0.457 5.610) 6.041 3.282 ( -10.023 -2.656 -4.464) 11.289 3.417 ( -10.261 -2.704 11.003) 15.286 3.488 ( -0.337 -6.421 3.521) 7.331 3.565 ( -3.199 -11.471 -2.122) 12.096 3.603 ( -5.620 -3.523 -7.204) 9.792 3.799 ( 4.591 4.782 5.855) 8.844 3.922 ( 4.119 4.069 -5.978) 8.322 4.187 ( -2.927 4.487 7.930) 9.570 4.226 ( -4.921 2.404 3.086) 6.286 4.281 ( -0.158 -5.760 -0.511) 5.784 4.377 ( 4.019 3.899 -4.372) 7.104 4.497 ( -1.748 -5.246 5.222) 7.605 4.589 ( -2.312 -2.091 -5.061) 5.944 4.998 ( -6.027 3.475 4.129) 8.090 5.147 ( 2.870 -1.735 -5.245) 6.226 5.225 ( -0.321 -1.779 1.480) 2.336 5.286 ( 0.802 -3.650 -4.779) 6.067 5.327 ( -0.438 0.887 1.293) 1.628 5.414 ( 4.063 -1.634 -3.802) 5.799 5.731 ( 2.271 3.529 2.075) 4.682 5.769 ( 3.035 2.010 -1.930) 4.121 6.082 ( 4.613 2.788 3.254) 6.296 6.159 ( 0.960 0.898 -6.545) 6.675 6.621 ( -1.997 -0.725 3.735) 4.297 6.687 ( -0.005 -1.391 -2.476) 2.840 6.809 ( -0.164 0.798 8.353) 8.393 6.960 ( 2.418 -1.073 -6.585) 7.096 7.183 ( -0.795 -1.214 1.712) 2.244 7.197 ( -2.319 -0.934 -0.744) 2.608 7.587 ( -11.863 11.458 -0.177) 16.494 7.757 ( 18.290 -0.965 0.163) 18.316 10.632 ( -3.887 2.883 -0.765) 4.900 10.673 ( 3.518 -1.990 0.375) 4.060 11.036 ( -0.095 2.344 1.130) 2.604 11.090 ( 2.799 -1.429 -1.845) 3.644 13.695 ( 0.692 -0.418 1.670) 1.856 13.720 ( -0.254 0.144 -1.813) 1.837 13.840 ( -2.797 0.088 0.762) 2.901 13.871 ( 0.532 -1.974 -0.358) 2.075 17.624 ( 2.218 -1.597 2.093) 3.443 17.626 ( -3.128 0.846 -1.767) 3.691 18.197 ( 0.782 1.034 -0.026) 1.297 18.199 ( 0.887 0.888 -0.134) 1.262 19.885 ( 0.001 0.057 7.813) 7.813 19.891 ( -0.220 -0.011 7.672) 7.675 20.017 ( -0.026 0.245 -7.194) 7.198 20.029 ( 0.139 -0.292 -7.511) 7.518 21.081 ( 7.481 -0.727 14.065) 15.947 21.250 ( -2.037 2.344 -11.137) 11.562 22.345 ( -0.369 0.272 -0.193) 0.497 22.348 ( 0.551 -0.172 0.147) 0.596 28.188 ( 0.054 -0.303 2.744) 2.761 28.222 ( -0.137 -0.070 -0.075) 0.171 28.266 ( -0.125 0.641 -1.021) 1.212 28.285 ( 0.273 0.082 -1.707) 1.731 32.839 ( 0.034 -0.037 0.011) 0.051 32.840 ( 0.018 -0.045 -0.047) 0.067 36.158 ( 3.576 -0.249 12.941) 13.429 36.348 ( -3.583 2.268 -12.845) 13.527 36.426 ( 2.027 -5.649 18.566) 19.512 36.716 ( -9.196 -0.771 -21.686) 23.568 42.890 ( -7.661 -7.929 3.354) 11.524 42.990 ( -3.941 -12.089 -4.863) 13.613 43.922 ( -1.652 2.471 5.658) 6.391 43.993 ( -7.285 4.328 -6.080) 10.429 46.040 ( 6.782 -0.160 3.339) 7.561 46.074 ( -2.213 3.399 -6.240) 7.442 ======================= Grid point 137 (52/85) ======================= q-point: (-0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( -0.000 -16.070 9.682) 18.761 2.140 ( -0.000 -2.487 14.032) 14.251 2.495 ( -0.000 -8.219 3.577) 8.964 2.855 ( -0.000 -0.363 8.997) 9.005 3.007 ( 0.000 1.809 -3.298) 3.762 3.356 ( 0.000 -6.008 -10.713) 12.283 3.457 ( -0.000 -5.644 1.386) 5.812 3.600 ( -0.000 0.062 1.636) 1.637 3.636 ( 0.000 -0.935 -3.479) 3.602 3.792 ( -0.000 -1.967 -2.029) 2.826 3.930 ( 0.000 19.085 1.868) 19.176 4.010 ( -0.000 -5.330 -4.597) 7.038 4.154 ( -0.000 1.640 2.479) 2.973 4.186 ( -0.000 -9.438 8.369) 12.614 4.352 ( -0.000 -0.680 3.509) 3.574 4.407 ( -0.000 -9.005 1.747) 9.173 4.710 ( 0.000 5.890 -5.235) 7.880 4.767 ( 0.000 3.450 -9.588) 10.190 4.959 ( -0.000 0.113 7.919) 7.920 5.176 ( 0.000 6.111 -5.516) 8.233 5.299 ( -0.000 -2.213 -0.424) 2.253 5.415 ( -0.000 -2.007 -2.715) 3.376 5.433 ( -0.000 -3.477 2.737) 4.425 5.508 ( 0.000 3.375 4.144) 5.344 5.568 ( 0.000 -2.979 -6.970) 7.580 5.845 ( 0.000 0.954 -8.994) 9.045 6.074 ( 0.000 3.096 -9.930) 10.402 6.187 ( -0.000 0.539 8.457) 8.474 6.269 ( -0.000 3.350 13.851) 14.250 6.597 ( 0.000 13.656 -2.360) 13.858 6.765 ( -0.000 -4.298 1.191) 4.460 6.905 ( -0.000 -1.298 -0.419) 1.364 7.120 ( -0.000 -7.970 -3.257) 8.610 7.245 ( -0.000 -3.866 -2.005) 4.355 7.328 ( -0.000 -5.388 4.649) 7.117 7.631 ( 0.000 9.578 5.192) 10.894 10.462 ( -0.000 -2.071 1.518) 2.568 10.851 ( 0.000 2.913 -0.552) 2.965 10.895 ( 0.000 0.405 0.171) 0.440 11.124 ( 0.000 3.977 -3.023) 4.996 13.614 ( -0.000 -2.102 1.618) 2.653 13.848 ( 0.000 -0.372 -1.121) 1.181 13.849 ( -0.000 -1.650 -0.394) 1.697 13.930 ( 0.000 0.770 -0.315) 0.832 17.539 ( -0.000 -1.482 1.645) 2.214 17.753 ( 0.000 -0.495 -1.267) 1.360 18.168 ( 0.000 1.673 -0.456) 1.734 18.182 ( 0.000 1.401 -0.936) 1.685 19.630 ( -0.000 -0.002 5.798) 5.798 19.646 ( -0.000 0.027 5.727) 5.727 20.231 ( 0.000 -0.190 -4.145) 4.149 20.235 ( 0.000 0.151 -4.563) 4.566 20.324 ( -0.000 0.478 16.677) 16.684 21.513 ( 0.000 0.134 -3.857) 3.860 22.331 ( -0.000 -0.089 0.146) 0.171 22.356 ( 0.000 0.220 -0.221) 0.312 28.090 ( -0.000 -0.094 2.117) 2.119 28.180 ( -0.000 0.589 1.063) 1.215 28.326 ( 0.000 0.211 -1.445) 1.460 28.350 ( 0.000 0.472 -2.072) 2.125 32.835 ( -0.000 -0.071 0.073) 0.102 32.840 ( -0.000 -0.048 0.030) 0.057 35.753 ( -0.000 -2.248 8.031) 8.339 35.918 ( -0.000 -2.234 9.863) 10.113 36.883 ( 0.000 -2.436 -10.369) 10.651 37.545 ( 0.000 1.649 -15.436) 15.524 43.042 ( -0.000 -8.416 4.278) 9.441 43.050 ( -0.000 -9.314 5.123) 10.630 44.231 ( 0.000 -1.030 -10.504) 10.554 44.708 ( 0.000 1.929 -12.140) 12.292 45.829 ( 0.000 4.200 -4.890) 6.446 46.344 ( 0.000 2.889 -8.365) 8.850 ======================= Grid point 139 (53/85) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( -3.979 -4.060 11.527) 12.853 2.332 ( -9.912 0.115 13.877) 17.054 2.452 ( 0.830 -7.471 -4.236) 8.628 2.972 ( -5.913 -3.413 -4.307) 8.073 3.032 ( 9.538 -3.619 4.075) 10.985 3.138 ( 3.512 -3.720 -2.912) 5.887 3.450 ( 0.148 -9.369 2.730) 9.760 3.584 ( -3.327 0.596 -1.356) 3.642 3.660 ( 1.161 1.187 3.117) 3.532 3.726 ( -2.444 -1.051 -2.195) 3.449 3.897 ( 2.491 -5.215 -5.244) 7.804 4.055 ( 1.530 16.126 0.126) 16.199 4.193 ( -4.408 -1.814 3.487) 5.906 4.244 ( -0.661 -14.190 2.432) 14.412 4.340 ( -2.505 -1.245 0.422) 2.829 4.375 ( -4.781 -5.331 -0.467) 7.176 4.609 ( -6.820 2.357 -3.403) 7.978 4.656 ( 1.352 1.537 -3.722) 4.248 5.067 ( -4.155 1.940 3.570) 5.811 5.114 ( 0.830 0.191 -0.722) 1.117 5.270 ( 1.832 -5.004 -3.202) 6.216 5.329 ( -2.853 0.333 -4.076) 4.986 5.401 ( 4.329 -3.327 -7.633) 9.384 5.513 ( -0.489 1.666 4.249) 4.591 5.648 ( 2.460 5.281 -0.649) 5.862 5.713 ( -3.284 2.017 0.617) 3.903 5.931 ( 3.466 4.616 -7.986) 9.854 6.237 ( -2.597 3.843 -2.461) 5.250 6.551 ( -0.836 1.089 14.112) 14.178 6.664 ( 2.715 4.931 2.411) 6.124 6.726 ( -1.818 -3.683 -0.832) 4.191 6.915 ( 3.211 -1.859 0.132) 3.713 7.082 ( 8.414 -2.734 -2.275) 9.135 7.230 ( 0.570 -0.794 0.696) 1.200 7.371 ( 1.441 -5.544 3.327) 6.624 7.737 ( -3.300 10.847 2.286) 11.566 10.500 ( 3.660 -1.652 1.780) 4.392 10.815 ( -6.467 2.101 -1.274) 6.918 10.929 ( 5.087 0.595 0.485) 5.144 11.102 ( -0.140 3.544 -1.819) 3.986 13.640 ( 0.527 -1.037 1.985) 2.301 13.802 ( -2.412 -0.814 -1.553) 2.982 13.847 ( 2.145 -1.486 -0.718) 2.706 13.918 ( -1.670 -0.239 -0.225) 1.702 17.562 ( 0.521 -2.131 1.842) 2.865 17.722 ( -1.196 0.455 -1.707) 2.133 18.172 ( 0.389 1.623 -0.258) 1.689 18.180 ( 0.232 1.821 -0.507) 1.905 19.746 ( 0.163 0.046 7.288) 7.290 19.762 ( -0.056 -0.033 7.381) 7.382 20.138 ( -0.266 -0.028 -6.131) 6.137 20.143 ( 0.335 -0.128 -6.201) 6.212 20.650 ( 1.741 0.390 18.617) 18.703 21.425 ( -0.417 1.671 -6.616) 6.836 22.334 ( 0.195 -0.165 0.169) 0.306 22.354 ( -0.113 0.338 -0.180) 0.400 28.135 ( 0.119 0.166 2.826) 2.834 28.205 ( -0.052 0.312 1.511) 1.544 28.297 ( 0.035 0.169 -1.968) 1.976 28.311 ( 0.204 0.074 -2.533) 2.543 32.837 ( 0.050 -0.006 0.091) 0.104 32.840 ( 0.000 -0.043 0.016) 0.046 35.907 ( 0.481 -2.761 10.801) 11.159 36.113 ( 1.009 -4.634 14.070) 14.848 36.659 ( -1.610 0.168 -13.283) 13.381 37.231 ( -1.063 -0.496 -20.106) 20.140 43.028 ( -3.691 -12.973 4.811) 14.320 43.098 ( 2.124 -14.276 3.909) 14.953 44.022 ( -4.362 3.199 -9.529) 10.958 44.455 ( -2.496 3.321 -17.706) 18.187 45.825 ( 2.858 1.792 1.310) 3.619 46.216 ( -0.691 4.688 -7.910) 9.221 ======================= Grid point 140 (54/85) ======================= q-point: (-0.22 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -1.884 -0.014 6.909) 7.161 2.302 ( 8.086 -7.287 -10.571) 15.173 2.464 ( -14.332 0.924 13.346) 19.606 2.665 ( -11.086 -7.585 -10.739) 17.198 3.159 ( 5.945 -5.635 6.338) 10.357 3.241 ( 10.505 0.917 -2.492) 10.835 3.474 ( 0.407 -6.835 4.880) 8.408 3.538 ( -2.607 -4.064 2.569) 5.469 3.633 ( -4.048 -6.375 -4.190) 8.637 3.733 ( -1.163 2.354 2.476) 3.609 3.811 ( 3.779 -0.893 -7.385) 8.344 3.964 ( -14.715 -9.361 -4.432) 17.994 4.180 ( 5.033 5.189 0.591) 7.254 4.254 ( -1.985 3.047 4.152) 5.519 4.272 ( 2.144 -2.400 -4.322) 5.388 4.370 ( -4.985 -1.582 0.938) 5.313 4.535 ( -3.462 -3.931 2.301) 5.721 4.624 ( 0.480 -1.403 -3.163) 3.493 5.060 ( 1.336 -4.472 -2.804) 5.445 5.095 ( -0.744 0.128 -0.217) 0.786 5.225 ( -1.187 -2.761 2.894) 4.172 5.280 ( -0.965 1.565 -0.832) 2.018 5.335 ( 2.383 -0.227 -2.788) 3.675 5.481 ( -7.184 3.256 -5.044) 9.362 5.672 ( 3.222 4.913 3.235) 6.707 5.747 ( -1.465 3.908 -1.629) 4.480 5.995 ( 4.757 3.513 6.368) 8.691 6.153 ( -0.836 4.888 -6.558) 8.222 6.663 ( -1.388 -1.282 2.056) 2.792 6.683 ( -0.570 -2.391 -1.157) 2.717 6.810 ( 0.055 0.438 9.788) 9.798 6.909 ( 2.149 0.024 -3.904) 4.456 7.147 ( 6.208 -1.757 1.516) 6.628 7.233 ( -0.941 -0.450 -0.677) 1.243 7.448 ( 11.214 -4.374 2.497) 12.293 7.769 ( -6.951 12.980 -0.213) 14.726 10.566 ( 5.481 -1.565 1.674) 5.941 10.735 ( -6.206 1.333 -1.678) 6.566 10.994 ( 4.969 0.873 0.739) 5.099 11.091 ( -2.137 3.194 -0.369) 3.861 13.678 ( 0.846 -0.439 1.973) 2.191 13.746 ( -2.320 -0.256 -1.847) 2.976 13.846 ( 2.089 -1.896 -0.678) 2.901 13.893 ( -2.431 -0.688 0.035) 2.527 17.591 ( 1.293 -2.389 1.872) 3.299 17.677 ( -2.075 0.945 -2.046) 3.064 18.183 ( 0.615 1.525 -0.006) 1.645 18.187 ( 0.369 1.742 -0.127) 1.786 19.881 ( 0.282 0.078 7.711) 7.716 19.895 ( -0.222 -0.066 7.910) 7.913 20.018 ( -0.106 0.104 -7.258) 7.259 20.025 ( 0.247 -0.316 -7.425) 7.436 20.983 ( 3.173 -0.070 16.095) 16.405 21.288 ( -1.758 4.103 -9.909) 10.868 22.339 ( 0.348 -0.182 0.193) 0.438 22.351 ( -0.263 0.397 -0.145) 0.498 28.188 ( -0.065 0.133 2.949) 2.953 28.226 ( -0.326 -0.064 -0.019) 0.333 28.266 ( 0.167 0.358 -0.948) 1.027 28.275 ( 0.708 -0.016 -1.962) 2.086 32.839 ( 0.023 0.007 0.073) 0.076 32.840 ( -0.044 -0.033 -0.006) 0.056 36.107 ( 1.777 -2.537 12.536) 12.913 36.378 ( 2.514 -7.122 17.256) 18.837 36.406 ( -2.265 1.992 -13.179) 13.520 36.835 ( -3.862 -1.472 -21.317) 21.714 42.998 ( -1.880 -14.642 2.612) 14.991 43.057 ( -5.202 -14.977 2.502) 16.051 43.906 ( 2.230 2.138 -3.454) 4.634 44.133 ( -6.073 3.519 -14.334) 15.960 45.929 ( 4.519 0.726 5.065) 6.826 46.113 ( -1.686 5.737 -5.779) 8.316 ======================= Grid point 148 (55/85) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -0.000 -8.957 -12.407) 15.302 2.289 ( -0.000 -4.482 3.733) 5.833 2.653 ( -0.000 5.066 11.513) 12.579 2.832 ( -0.000 -12.495 -3.840) 13.072 3.048 ( -0.000 -8.622 2.170) 8.891 3.097 ( 0.000 2.469 0.301) 2.488 3.465 ( -0.000 -2.898 3.844) 4.814 3.558 ( -0.000 -2.747 -2.136) 3.480 3.688 ( -0.000 -18.453 -7.896) 20.071 3.724 ( -0.000 2.173 3.211) 3.877 3.752 ( 0.000 5.698 -0.279) 5.705 4.050 ( 0.000 8.405 -8.031) 11.624 4.214 ( -0.000 -6.174 2.339) 6.602 4.251 ( 0.000 -1.162 -6.070) 6.180 4.278 ( -0.000 -2.107 3.243) 3.868 4.442 ( -0.000 -5.703 3.767) 6.835 4.581 ( 0.000 1.066 -4.204) 4.337 4.584 ( -0.000 -4.137 -2.138) 4.657 5.047 ( -0.000 -6.814 -9.005) 11.292 5.094 ( -0.000 -0.841 1.961) 2.134 5.246 ( -0.000 -6.409 6.087) 8.839 5.282 ( 0.000 2.817 -2.038) 3.477 5.324 ( 0.000 4.004 -0.718) 4.068 5.541 ( 0.000 5.996 -7.338) 9.476 5.646 ( 0.000 5.651 7.930) 9.737 5.792 ( 0.000 3.434 -6.843) 7.657 5.929 ( -0.000 3.862 12.225) 12.820 6.174 ( 0.000 7.958 -9.022) 12.030 6.667 ( 0.000 -0.235 -0.949) 0.977 6.699 ( -0.000 -3.018 -0.379) 3.042 6.824 ( -0.000 0.124 13.086) 13.086 6.888 ( 0.000 1.316 -3.016) 3.291 7.023 ( -0.000 -3.146 3.404) 4.635 7.238 ( -0.000 -0.646 0.413) 0.767 7.368 ( -0.000 -6.838 1.116) 6.928 7.835 ( 0.000 13.436 -0.144) 13.437 10.510 ( -0.000 -1.225 2.068) 2.403 10.830 ( -0.000 -4.464 -2.250) 4.999 10.911 ( 0.000 6.832 0.861) 6.886 11.114 ( 0.000 3.661 0.346) 3.678 13.670 ( -0.000 -0.395 2.021) 2.059 13.795 ( 0.000 0.024 -1.552) 1.553 13.800 ( -0.000 -2.364 -1.031) 2.579 13.918 ( -0.000 -0.982 -0.238) 1.010 17.578 ( -0.000 -2.743 1.819) 3.291 17.697 ( 0.000 0.977 -2.160) 2.371 18.177 ( 0.000 1.802 -0.005) 1.802 18.184 ( 0.000 2.026 -0.144) 2.031 19.878 ( -0.000 0.075 7.709) 7.709 19.898 ( -0.000 -0.065 7.975) 7.976 20.020 ( 0.000 0.015 -7.424) 7.424 20.021 ( 0.000 -0.327 -7.265) 7.272 20.955 ( -0.000 0.117 16.594) 16.595 21.306 ( 0.000 4.954 -9.296) 10.534 22.336 ( -0.000 -0.179 0.212) 0.278 22.354 ( 0.000 0.447 -0.127) 0.464 28.189 ( -0.000 0.403 3.078) 3.105 28.231 ( -0.000 -0.024 0.745) 0.746 28.262 ( 0.000 -0.003 -2.724) 2.724 28.267 ( 0.000 0.058 -1.091) 1.093 32.839 ( -0.000 0.038 0.102) 0.109 32.841 ( -0.000 -0.027 0.022) 0.035 36.091 ( -0.000 -4.027 12.496) 13.129 36.350 ( -0.000 -7.541 17.490) 19.047 36.428 ( 0.000 2.046 -14.361) 14.506 36.870 ( 0.000 -1.681 -20.850) 20.918 43.006 ( -0.000 -15.761 1.093) 15.799 43.120 ( -0.000 -18.116 7.934) 19.777 43.877 ( 0.000 3.638 -9.742) 10.399 44.192 ( 0.000 1.892 -15.654) 15.768 45.885 ( -0.000 1.212 5.788) 5.914 46.130 ( 0.000 6.718 -5.647) 8.776 ======================= Grid point 149 (56/85) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 6.379 -9.311 -15.713) 19.347 2.140 ( 0.233 -17.944 -12.471) 21.853 2.736 ( -13.779 -2.292 0.912) 13.998 2.780 ( -8.174 1.133 7.544) 11.181 3.077 ( 15.358 -8.168 -2.452) 17.567 3.139 ( 4.616 2.279 0.254) 5.154 3.381 ( 0.180 -16.212 -9.387) 18.735 3.521 ( 2.148 -5.709 -1.098) 6.197 3.587 ( -0.726 -7.407 8.077) 10.983 3.706 ( -3.160 -0.370 -5.718) 6.543 3.784 ( 0.446 4.592 0.703) 4.667 3.935 ( 0.021 6.455 -6.687) 9.294 4.138 ( -2.534 -0.308 -4.155) 4.876 4.210 ( -3.858 -2.843 1.269) 4.958 4.335 ( 3.173 1.272 1.302) 3.658 4.408 ( -5.694 -2.845 -0.323) 6.373 4.529 ( 0.210 -3.957 -2.872) 4.894 4.543 ( 4.754 -6.397 -0.361) 7.978 4.899 ( 3.350 -4.508 -4.902) 7.455 5.141 ( 0.767 -5.736 4.542) 7.356 5.247 ( 0.689 -3.048 -0.336) 3.143 5.331 ( -3.320 0.469 4.451) 5.573 5.379 ( -1.810 9.779 3.070) 10.409 5.482 ( -1.778 5.894 -1.513) 6.340 5.708 ( 0.493 1.851 -4.080) 4.507 5.817 ( -4.568 6.311 7.984) 11.156 6.060 ( 1.826 7.376 -7.234) 10.492 6.155 ( 0.200 2.477 10.350) 10.644 6.617 ( -0.086 -1.336 -3.691) 3.927 6.688 ( 0.822 -1.205 0.340) 1.497 6.806 ( -0.696 1.509 -6.258) 6.475 7.002 ( -2.398 0.139 8.417) 8.753 7.123 ( 5.400 -2.017 3.541) 6.765 7.219 ( -1.106 -2.201 -1.508) 2.888 7.363 ( 6.185 -7.165 0.307) 9.470 7.886 ( -3.565 16.274 -0.875) 16.683 10.553 ( 2.645 -1.289 2.041) 3.581 10.748 ( -3.203 -3.119 -1.926) 4.867 10.984 ( 2.467 5.997 1.043) 6.568 11.139 ( -1.618 2.834 1.171) 3.467 13.700 ( 0.131 -0.337 1.112) 1.170 13.744 ( -2.612 -0.367 -0.829) 2.765 13.798 ( 2.823 -1.430 -0.950) 3.304 13.902 ( -0.979 -1.290 -0.249) 1.639 17.597 ( 0.816 -2.926 1.633) 3.449 17.658 ( -0.993 1.158 -2.364) 2.813 18.190 ( 0.174 1.847 0.209) 1.866 18.194 ( 0.142 1.775 0.073) 1.782 19.885 ( 0.000 -0.122 -7.796) 7.797 19.888 ( 0.113 -0.282 -7.670) 7.676 20.013 ( 0.145 0.167 7.276) 7.279 20.033 ( -0.127 -0.097 7.512) 7.514 21.148 ( -2.220 9.295 -12.408) 15.662 21.214 ( 0.897 -0.209 12.402) 12.436 22.340 ( 0.156 -0.158 0.244) 0.330 22.354 ( -0.172 0.481 -0.122) 0.525 28.200 ( -0.913 -0.160 -2.524) 2.688 28.217 ( 0.658 -0.223 -1.561) 1.709 28.254 ( 0.419 0.476 2.359) 2.443 28.283 ( 0.165 0.126 1.854) 1.865 32.840 ( -0.036 0.038 0.067) 0.085 32.841 ( -0.043 -0.003 0.035) 0.056 36.181 ( -0.479 2.315 -12.506) 12.727 36.306 ( 0.801 -3.527 11.744) 12.288 36.499 ( -1.889 -2.059 -18.916) 19.121 36.646 ( 2.573 -10.880 20.743) 23.564 42.923 ( -0.723 -13.793 -1.113) 13.857 43.141 ( -6.115 -18.786 8.905) 21.670 43.775 ( 7.358 -0.743 -5.647) 9.305 43.956 ( -0.160 -1.986 -9.572) 9.777 46.018 ( 1.491 0.588 7.423) 7.594 46.090 ( -1.382 7.619 -2.697) 8.199 ======================= Grid point 158 (57/85) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 0.000 -11.600 -17.966) 21.385 1.778 ( -0.000 -25.997 -14.648) 29.840 2.595 ( 0.000 -15.050 -21.748) 26.448 2.726 ( -0.000 -24.747 -9.182) 26.395 2.886 ( -0.000 -2.631 -1.279) 2.925 3.216 ( 0.000 9.210 3.959) 10.025 3.312 ( -0.000 -6.651 7.410) 9.957 3.452 ( -0.000 -2.934 -2.218) 3.678 3.610 ( 0.000 -1.063 -3.807) 3.953 3.716 ( -0.000 -9.291 9.012) 12.944 3.821 ( 0.000 9.499 0.053) 9.499 3.844 ( 0.000 8.477 -6.824) 10.882 4.110 ( 0.000 -0.341 -0.652) 0.736 4.255 ( 0.000 3.065 -3.547) 4.688 4.283 ( -0.000 -3.042 -1.481) 3.383 4.394 ( 0.000 -2.973 -5.055) 5.865 4.440 ( -0.000 -4.359 0.779) 4.428 4.507 ( -0.000 -6.515 2.098) 6.845 4.806 ( -0.000 -4.074 -1.307) 4.279 5.181 ( -0.000 -6.909 4.762) 8.391 5.238 ( -0.000 -3.257 1.296) 3.506 5.416 ( 0.000 3.041 2.121) 3.708 5.504 ( 0.000 12.841 2.287) 13.043 5.563 ( -0.000 3.375 6.578) 7.393 5.636 ( 0.000 -0.496 -3.632) 3.666 5.932 ( 0.000 6.145 -7.872) 9.986 6.075 ( -0.000 6.066 11.709) 13.187 6.311 ( -0.000 -1.755 5.552) 5.823 6.552 ( 0.000 3.938 -4.330) 5.853 6.671 ( 0.000 2.309 -1.830) 2.946 6.718 ( 0.000 0.198 -3.692) 3.698 7.132 ( -0.000 0.643 2.765) 2.839 7.133 ( -0.000 -2.490 1.295) 2.807 7.171 ( -0.000 -4.630 -1.580) 4.892 7.282 ( -0.000 -7.465 -0.659) 7.494 7.989 ( 0.000 17.498 0.712) 17.513 10.572 ( -0.000 -1.531 2.338) 2.794 10.704 ( -0.000 -4.335 -1.798) 4.693 11.041 ( 0.000 7.586 1.796) 7.795 11.181 ( 0.000 2.278 1.152) 2.553 13.707 ( -0.000 -0.471 -0.192) 0.508 13.738 ( -0.000 -2.137 -0.919) 2.326 13.773 ( 0.000 0.960 0.605) 1.135 13.891 ( -0.000 -1.549 -0.534) 1.639 17.602 ( -0.000 -3.056 1.285) 3.315 17.628 ( 0.000 1.175 -2.313) 2.594 18.204 ( 0.000 1.454 0.082) 1.456 18.206 ( 0.000 1.983 0.451) 2.034 19.752 ( 0.000 -0.116 -7.194) 7.195 19.755 ( 0.000 -0.286 -7.109) 7.114 20.132 ( -0.000 0.239 6.248) 6.252 20.154 ( -0.000 -0.135 6.200) 6.202 20.987 ( 0.000 16.215 -15.753) 22.607 21.389 ( -0.000 -0.301 8.103) 8.108 22.343 ( -0.000 -0.129 0.260) 0.290 22.355 ( 0.000 0.489 -0.142) 0.509 28.164 ( 0.000 0.079 -2.469) 2.470 28.172 ( 0.000 -0.630 -1.861) 1.965 28.303 ( -0.000 0.490 2.563) 2.609 28.317 ( -0.000 0.066 1.970) 1.971 32.842 ( -0.000 0.008 0.035) 0.036 32.842 ( 0.000 0.050 0.063) 0.081 35.984 ( 0.000 3.180 -11.374) 11.810 36.194 ( 0.000 -1.982 -15.408) 15.535 36.489 ( -0.000 -4.910 11.586) 12.583 36.946 ( -0.000 -16.176 23.744) 28.730 42.838 ( -0.000 -10.373 -1.489) 10.479 43.253 ( -0.000 -20.309 11.351) 23.266 43.614 ( 0.000 -3.597 -5.800) 6.825 43.814 ( -0.000 -13.428 0.225) 13.430 46.116 ( 0.000 8.133 -0.261) 8.137 46.146 ( -0.000 -0.053 7.398) 7.398 ======================= Grid point 189 (58/85) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( -0.000 0.000 18.414) 18.414 2.371 ( -0.000 0.000 18.414) 18.414 2.697 ( -0.000 0.000 6.075) 6.075 2.857 ( 0.000 0.000 -14.075) 14.075 2.857 ( 0.000 0.000 -14.075) 14.075 3.179 ( -0.000 0.000 3.194) 3.194 3.488 ( -0.000 0.000 5.347) 5.347 3.488 ( -0.000 0.000 5.347) 5.347 3.526 ( -0.000 0.000 5.755) 5.755 3.644 ( -0.000 0.000 0.565) 0.565 3.760 ( 0.000 -0.000 -0.290) 0.290 3.990 ( 0.000 0.000 -4.814) 4.814 3.990 ( 0.000 0.000 -4.814) 4.814 4.104 ( 0.000 -0.000 -1.991) 1.991 4.397 ( 0.000 -0.000 -2.159) 2.159 4.397 ( 0.000 -0.000 -2.159) 2.159 4.596 ( 0.000 -0.000 4.345) 4.345 4.596 ( -0.000 0.000 4.345) 4.345 5.022 ( -0.000 0.000 4.880) 4.880 5.022 ( -0.000 0.000 4.880) 4.880 5.065 ( -0.000 0.000 11.549) 11.549 5.562 ( -0.000 -0.000 1.193) 1.193 5.562 ( -0.000 0.000 1.193) 1.193 5.701 ( 0.000 -0.000 -10.597) 10.597 5.701 ( 0.000 -0.000 -10.597) 10.597 5.794 ( -0.000 0.000 4.034) 4.034 5.928 ( -0.000 0.000 11.864) 11.864 6.453 ( 0.000 -0.000 -17.284) 17.284 6.453 ( 0.000 -0.000 -17.284) 17.284 6.595 ( 0.000 -0.000 -1.632) 1.632 6.595 ( 0.000 -0.000 -1.632) 1.632 6.829 ( -0.000 0.000 10.589) 10.589 7.078 ( -0.000 0.000 11.113) 11.113 7.212 ( 0.000 -0.000 -0.920) 0.920 7.212 ( 0.000 0.000 -0.920) 0.920 8.140 ( 0.000 -0.000 -5.942) 5.942 10.569 ( -0.000 0.000 -0.076) 0.076 10.569 ( 0.000 -0.000 -0.076) 0.076 11.101 ( -0.000 -0.000 -1.900) 1.900 11.101 ( 0.000 0.000 -1.900) 1.900 13.746 ( 0.000 -0.000 0.599) 0.599 13.746 ( 0.000 -0.000 0.599) 0.599 13.840 ( -0.000 0.000 0.572) 0.572 13.840 ( 0.000 -0.000 0.572) 0.572 17.486 ( 0.000 -0.000 -0.843) 0.843 17.800 ( -0.000 0.000 2.509) 2.509 18.193 ( 0.000 -0.000 -1.314) 1.314 18.230 ( -0.000 0.000 0.047) 0.047 19.753 ( 0.000 -0.000 -7.367) 7.367 19.753 ( 0.000 -0.000 -7.367) 7.367 20.132 ( -0.000 0.000 6.296) 6.296 20.132 ( -0.000 0.000 6.296) 6.296 20.637 ( 0.000 -0.000 -18.426) 18.426 21.519 ( -0.000 0.000 1.303) 1.303 22.324 ( 0.000 -0.000 -0.271) 0.271 22.367 ( -0.000 0.000 0.000) 0.000 28.178 ( 0.000 -0.000 -2.442) 2.442 28.178 ( 0.000 0.000 -2.442) 2.442 28.282 ( -0.000 0.000 2.157) 2.157 28.282 ( -0.000 0.000 2.157) 2.157 32.840 ( -0.000 0.000 0.008) 0.008 32.842 ( 0.000 -0.000 -0.031) 0.031 35.854 ( 0.000 0.000 -8.561) 8.561 35.854 ( 0.000 0.000 -8.561) 8.561 36.969 ( -0.000 0.000 16.280) 16.280 36.969 ( -0.000 0.000 16.280) 16.280 42.707 ( -0.000 0.000 2.070) 2.070 42.707 ( -0.000 0.000 2.070) 2.070 44.402 ( -0.000 0.000 17.451) 17.451 44.402 ( -0.000 0.000 17.451) 17.451 45.716 ( 0.000 -0.000 -7.910) 7.910 46.375 ( -0.000 0.000 5.164) 5.164 ======================= Grid point 190 (59/85) ======================= q-point: (-0.67 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( -19.301 -11.143 -11.202) 24.944 2.653 ( -2.329 -1.345 7.342) 7.819 2.687 ( -2.099 -1.212 14.909) 15.104 2.752 ( 6.747 3.895 -7.021) 10.488 2.865 ( 9.223 5.325 8.181) 13.430 3.256 ( 6.158 3.555 -0.016) 7.110 3.482 ( -3.511 -2.027 -2.375) 4.698 3.545 ( -14.039 -8.106 2.138) 16.352 3.556 ( -3.449 -1.991 -0.926) 4.089 3.599 ( -3.733 -2.155 6.453) 7.760 3.840 ( -2.212 -1.277 5.044) 5.654 3.883 ( 2.286 1.320 1.820) 3.206 3.911 ( -3.458 -1.996 -5.872) 7.101 4.203 ( 9.203 5.313 1.175) 10.691 4.298 ( -2.128 -1.228 -6.154) 6.626 4.392 ( 9.864 5.695 -3.630) 11.954 4.607 ( -1.318 -0.761 -0.428) 1.581 4.657 ( 4.157 2.400 -0.102) 4.801 5.108 ( -5.019 -2.898 8.451) 10.247 5.201 ( 1.571 0.907 11.159) 11.305 5.266 ( 3.268 1.887 8.620) 9.409 5.471 ( -3.368 -1.944 -8.888) 9.701 5.535 ( 0.787 0.454 -9.920) 9.962 5.577 ( -3.260 -1.882 1.181) 3.946 5.601 ( -1.555 -0.898 4.515) 4.860 5.844 ( 0.405 0.234 1.177) 1.267 6.140 ( -1.089 -0.629 -16.097) 16.146 6.153 ( 0.735 0.424 -11.611) 11.642 6.199 ( 3.997 2.308 10.183) 11.180 6.559 ( 0.148 0.085 -2.325) 2.331 6.568 ( 2.064 1.192 -3.326) 4.092 6.956 ( -0.835 -0.482 5.427) 5.512 7.156 ( -2.450 -1.415 -1.543) 3.223 7.186 ( 0.665 0.384 -2.573) 2.685 7.335 ( 4.139 2.390 11.407) 12.368 7.996 ( -3.640 -2.101 -7.666) 8.742 10.558 ( 1.315 0.759 0.370) 1.563 10.607 ( 2.677 1.546 0.194) 3.097 11.035 ( -2.744 -1.584 -2.260) 3.892 11.092 ( 1.527 0.882 -1.420) 2.264 13.727 ( -2.081 -1.202 0.268) 2.418 13.778 ( 1.109 0.640 0.879) 1.553 13.852 ( -0.247 -0.142 0.508) 0.583 13.854 ( 0.243 0.140 0.873) 0.917 17.481 ( 0.641 0.370 -0.286) 0.794 17.829 ( -1.436 -0.829 1.751) 2.412 18.172 ( 0.437 0.252 -1.236) 1.335 18.229 ( -0.271 -0.156 -0.001) 0.313 19.636 ( -0.020 -0.011 -5.805) 5.805 19.638 ( 0.101 0.058 -5.753) 5.754 20.226 ( -0.081 -0.047 4.510) 4.511 20.230 ( 0.276 0.159 4.547) 4.558 20.327 ( 0.390 0.225 -16.649) 16.655 21.538 ( -0.448 -0.259 1.446) 1.535 22.321 ( 0.177 0.102 -0.129) 0.241 22.366 ( -0.125 -0.072 -0.014) 0.145 28.125 ( -1.149 -0.663 -1.959) 2.366 28.155 ( 1.135 0.655 -1.731) 2.172 28.317 ( 0.277 0.160 1.535) 1.568 28.319 ( 0.492 0.284 1.652) 1.747 32.840 ( -0.027 -0.016 0.023) 0.039 32.841 ( -0.057 -0.033 -0.025) 0.070 35.726 ( 0.653 0.377 -6.119) 6.165 35.748 ( 1.612 0.931 -5.551) 5.855 37.127 ( -7.907 -4.565 11.895) 14.994 37.320 ( 7.003 4.043 13.744) 15.947 42.744 ( -0.589 -0.340 2.866) 2.946 42.781 ( 3.159 1.824 3.508) 5.061 44.542 ( -13.834 -7.987 11.732) 19.820 44.800 ( 7.624 4.402 17.364) 19.468 45.619 ( 4.637 2.677 -5.618) 7.761 46.460 ( -1.322 -0.763 5.258) 5.475 ======================= Grid point 191 (60/85) ======================= q-point: (-0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -21.866 -12.624 -7.150) 26.242 2.608 ( -11.727 -6.771 0.060) 13.541 2.742 ( 7.745 4.471 -3.480) 9.596 2.901 ( -5.360 -3.095 11.802) 13.327 3.154 ( 3.642 2.103 9.143) 10.064 3.276 ( -15.081 -8.707 -1.671) 17.495 3.358 ( -0.464 -0.268 0.883) 1.033 3.394 ( -5.062 -2.923 -2.682) 6.431 3.447 ( -1.538 -0.888 -0.505) 1.846 3.696 ( 0.225 0.130 5.351) 5.358 3.806 ( -1.429 -0.825 -1.854) 2.482 3.871 ( -0.064 -0.037 0.219) 0.231 4.006 ( 3.058 1.766 2.580) 4.374 4.175 ( -0.767 -0.443 -3.765) 3.867 4.227 ( 0.499 0.288 -2.455) 2.522 4.474 ( 1.302 0.752 1.454) 2.092 4.582 ( -1.043 -0.602 0.315) 1.245 4.743 ( 7.994 4.616 -0.336) 9.237 5.157 ( -11.010 -6.357 7.462) 14.741 5.295 ( 1.636 0.944 -9.137) 9.330 5.311 ( 0.039 0.023 -1.969) 1.969 5.397 ( 2.129 1.229 1.952) 3.139 5.537 ( 5.751 3.321 8.106) 10.479 5.545 ( -2.478 -1.431 -0.963) 3.020 5.691 ( -2.429 -1.403 8.386) 8.843 5.789 ( -2.611 -1.508 -6.391) 7.066 5.931 ( 4.674 2.698 -13.463) 14.505 5.964 ( 3.901 2.252 -4.032) 6.046 6.435 ( -1.191 -0.687 4.446) 4.654 6.527 ( 1.756 1.014 -2.522) 3.236 6.585 ( 6.698 3.867 4.735) 9.069 6.984 ( -4.087 -2.360 0.540) 4.751 7.129 ( 0.634 0.366 1.426) 1.603 7.145 ( 0.955 0.551 -2.861) 3.066 7.549 ( 4.714 2.722 6.270) 8.303 7.790 ( -6.423 -3.708 -8.616) 11.369 10.621 ( 6.177 3.566 1.308) 7.252 10.640 ( 1.626 0.939 0.487) 1.940 10.955 ( -3.148 -1.818 -2.706) 4.532 11.094 ( 2.138 1.235 -0.853) 2.612 13.711 ( -1.474 -0.851 0.504) 1.775 13.799 ( 0.111 0.064 0.511) 0.527 13.855 ( -1.021 -0.589 0.905) 1.486 13.867 ( -0.035 -0.020 0.369) 0.372 17.491 ( 0.894 0.516 0.309) 1.077 17.824 ( -2.821 -1.629 0.692) 3.331 18.163 ( 1.143 0.660 -0.954) 1.629 18.224 ( -0.090 -0.052 -0.221) 0.245 19.555 ( 0.044 0.025 -3.317) 3.317 19.561 ( 0.126 0.073 -3.099) 3.103 20.088 ( 0.305 0.176 -10.603) 10.609 20.286 ( -0.012 -0.007 2.448) 2.448 20.294 ( 0.254 0.147 2.278) 2.297 21.559 ( -0.258 -0.149 1.292) 1.325 22.324 ( 0.351 0.203 0.019) 0.406 22.364 ( -0.178 -0.103 -0.051) 0.212 28.085 ( -0.808 -0.466 -1.033) 1.392 28.144 ( 0.923 0.533 -1.051) 1.497 28.342 ( 0.403 0.233 0.802) 0.928 28.350 ( 0.805 0.465 0.898) 1.292 32.840 ( -0.033 -0.019 -0.013) 0.040 32.840 ( -0.023 -0.013 0.035) 0.044 35.654 ( 0.855 0.494 -3.240) 3.387 35.702 ( 1.551 0.895 -1.847) 2.573 37.182 ( -8.576 -4.951 6.078) 11.619 37.608 ( 7.451 4.302 8.510) 12.102 42.787 ( -1.760 -1.016 3.717) 4.237 42.902 ( 4.344 2.508 4.818) 6.956 44.452 ( -20.353 -11.751 3.075) 23.702 45.173 ( 8.735 5.043 12.755) 16.262 45.647 ( 9.849 5.686 -1.988) 11.545 46.515 ( -1.960 -1.131 2.974) 3.737 ======================= Grid point 192 (61/85) ======================= q-point: (-0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -22.387 -12.925 2.028) 25.930 2.405 ( -19.672 -11.358 -0.125) 22.716 2.796 ( -26.232 -15.145 0.271) 30.291 2.805 ( 0.017 0.010 4.007) 4.007 3.129 ( -8.605 -4.968 4.077) 10.741 3.181 ( -0.881 -0.509 -2.672) 2.859 3.313 ( -0.370 -0.213 -1.304) 1.372 3.452 ( 7.653 4.418 1.637) 8.987 3.587 ( 4.750 2.743 8.670) 10.260 3.781 ( 1.285 0.742 0.246) 1.504 3.794 ( 0.633 0.365 3.327) 3.406 3.828 ( 1.291 0.745 -4.754) 4.983 3.966 ( -2.528 -1.459 -5.285) 6.038 4.185 ( -0.614 -0.354 -1.648) 1.794 4.192 ( 0.784 0.453 2.797) 2.940 4.469 ( -7.326 -4.230 2.029) 8.700 4.616 ( 0.152 0.088 3.914) 3.918 4.784 ( -0.829 -0.479 1.370) 1.672 5.013 ( -14.459 -8.348 -5.578) 17.603 5.238 ( 0.618 0.357 0.204) 0.742 5.303 ( 5.761 3.326 -0.935) 6.718 5.426 ( 1.120 0.647 -1.818) 2.231 5.470 ( -2.032 -1.173 -3.806) 4.471 5.693 ( 5.637 3.255 -3.425) 7.355 5.699 ( -1.346 -0.777 -1.755) 2.344 5.808 ( -4.312 -2.489 7.852) 9.297 5.869 ( 4.771 2.755 3.896) 6.748 6.019 ( 8.311 4.798 1.718) 9.749 6.415 ( 2.987 1.725 -3.408) 4.849 6.496 ( 3.742 2.161 -6.070) 7.451 6.772 ( 2.935 1.695 4.198) 5.396 6.948 ( -2.525 -1.458 2.187) 3.644 7.143 ( 1.260 0.728 2.254) 2.683 7.184 ( -0.131 -0.075 3.285) 3.289 7.548 ( -8.092 -4.672 -8.193) 12.428 7.674 ( 8.441 4.873 -0.792) 9.778 10.666 ( 0.487 0.281 1.059) 1.199 10.745 ( 9.097 5.252 1.438) 10.602 10.862 ( -3.099 -1.789 -3.359) 4.907 11.114 ( 2.957 1.707 -0.600) 3.467 13.707 ( -0.861 -0.497 0.660) 1.194 13.795 ( -1.433 -0.827 0.056) 1.656 13.862 ( -0.663 -0.383 -0.564) 0.951 13.864 ( -0.776 -0.448 1.393) 1.657 17.512 ( 0.844 0.487 0.873) 1.308 17.786 ( -3.718 -2.147 -0.313) 4.305 18.166 ( 1.575 0.909 -0.681) 1.942 18.218 ( 0.540 0.312 -0.841) 1.046 19.525 ( 0.074 0.043 -0.089) 0.123 19.537 ( 0.150 0.086 0.095) 0.197 19.988 ( -0.131 -0.075 -0.187) 0.240 20.311 ( 0.113 0.065 0.285) 0.314 20.314 ( 0.120 0.069 -0.226) 0.265 21.571 ( -0.263 -0.152 0.282) 0.414 22.330 ( 0.448 0.259 0.111) 0.529 22.360 ( -0.179 -0.103 -0.134) 0.246 28.071 ( -0.227 -0.131 0.154) 0.304 28.140 ( 0.417 0.241 -0.427) 0.644 28.355 ( 0.514 0.297 0.004) 0.594 28.368 ( 0.773 0.446 -0.048) 0.893 32.840 ( 0.039 0.023 0.001) 0.045 32.841 ( 0.019 0.011 0.042) 0.048 35.635 ( 0.617 0.356 0.118) 0.722 35.723 ( 1.087 0.628 2.360) 2.673 37.126 ( -8.633 -4.984 -0.123) 9.969 37.785 ( 7.671 4.429 0.321) 8.864 42.830 ( -3.152 -1.820 4.709) 5.951 43.052 ( 4.406 2.544 5.901) 7.792 44.188 ( -21.343 -12.323 -2.174) 24.741 45.406 ( 9.026 5.211 -1.251) 10.497 45.764 ( 11.577 6.684 -0.694) 13.386 46.504 ( -2.036 -1.176 -1.624) 2.857 ======================= Grid point 193 (62/85) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -21.107 -12.186 10.411) 26.502 2.139 ( -25.998 -15.010 2.940) 30.163 2.492 ( -28.235 -16.301 7.188) 33.386 2.853 ( -6.381 -3.684 6.147) 9.596 3.051 ( -8.682 -5.013 -1.210) 10.098 3.155 ( -0.097 -0.056 0.331) 0.350 3.347 ( 6.705 3.871 0.802) 7.784 3.564 ( 4.349 2.511 1.526) 5.249 3.690 ( -2.382 -1.375 -1.590) 3.177 3.753 ( -1.897 -1.095 -2.003) 2.968 3.784 ( -0.884 -0.511 -5.934) 6.021 3.896 ( 8.447 4.877 2.677) 10.115 3.898 ( 4.129 2.384 3.436) 5.877 4.164 ( -2.830 -1.634 1.319) 3.523 4.264 ( -0.677 -0.391 5.955) 6.006 4.357 ( -12.695 -7.330 0.199) 14.660 4.665 ( -11.912 -6.878 -9.633) 16.793 4.676 ( -1.698 -0.980 2.592) 3.250 4.837 ( -2.266 -1.308 2.896) 3.903 5.278 ( -1.127 -0.650 4.213) 4.409 5.373 ( -0.760 -0.439 -2.274) 2.438 5.389 ( -0.832 -0.480 -2.862) 3.019 5.408 ( 10.953 6.324 -2.137) 12.827 5.643 ( -2.503 -1.445 -1.481) 3.247 5.650 ( 3.809 2.199 -4.971) 6.638 5.820 ( -3.362 -1.941 -0.406) 3.904 6.086 ( 3.424 1.977 11.737) 12.385 6.211 ( 6.322 3.650 7.197) 10.251 6.409 ( 6.591 3.805 -9.231) 11.964 6.424 ( 3.969 2.292 -1.229) 4.745 6.780 ( 1.169 0.675 -4.200) 4.412 7.005 ( -0.391 -0.226 5.442) 5.460 7.224 ( -1.623 -0.937 2.378) 3.028 7.243 ( -0.848 -0.490 6.822) 6.892 7.326 ( -7.225 -4.172 -5.531) 10.010 7.750 ( 13.492 7.789 -5.692) 16.586 10.689 ( -0.661 -0.382 1.703) 1.867 10.757 ( -3.339 -1.928 -3.753) 5.381 10.880 ( 9.826 5.673 -0.125) 11.347 11.143 ( 3.289 1.899 -0.679) 3.858 13.708 ( -0.719 -0.415 0.501) 0.970 13.773 ( -2.270 -1.310 0.252) 2.633 13.832 ( -1.018 -0.588 -1.457) 1.872 13.880 ( -0.589 -0.340 1.288) 1.456 17.542 ( 0.739 0.427 1.396) 1.636 17.726 ( -3.920 -2.263 -0.944) 4.624 18.176 ( 1.643 0.949 -0.470) 1.955 18.207 ( 1.022 0.590 -1.473) 1.887 19.555 ( 0.203 0.117 3.244) 3.253 19.567 ( 0.083 0.048 3.174) 3.176 20.107 ( 2.159 1.246 13.096) 13.331 20.290 ( 0.033 0.019 -2.605) 2.605 20.298 ( 0.173 0.100 -1.967) 1.977 21.556 ( -0.383 -0.221 -1.619) 1.678 22.338 ( 0.472 0.272 0.147) 0.565 22.355 ( -0.159 -0.092 -0.223) 0.289 28.085 ( 0.271 0.156 1.310) 1.347 28.141 ( -0.054 -0.031 0.317) 0.323 28.354 ( 0.542 0.313 -0.896) 1.093 28.366 ( 0.504 0.291 -1.000) 1.157 32.841 ( 0.082 0.047 0.001) 0.094 32.842 ( 0.044 0.025 0.021) 0.055 35.677 ( 0.688 0.397 3.849) 3.930 35.813 ( 0.393 0.227 6.868) 6.883 36.970 ( -7.946 -4.588 -5.636) 10.768 37.779 ( 5.132 2.963 -11.173) 12.647 42.871 ( -4.701 -2.714 5.442) 7.687 43.211 ( 3.311 1.912 6.673) 7.691 43.885 ( -18.108 -10.454 -3.408) 21.185 45.241 ( -0.520 -0.300 -26.896) 26.903 45.896 ( 11.170 6.449 -0.610) 12.912 46.407 ( -1.992 -1.150 -5.962) 6.390 ======================= Grid point 194 (63/85) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -17.002 -9.816 14.764) 24.564 1.895 ( -27.498 -15.876 8.278) 32.813 2.413 ( -21.625 -12.485 19.650) 31.775 2.878 ( -5.175 -2.988 4.964) 7.769 2.893 ( -14.069 -8.123 -0.015) 16.246 3.180 ( 2.048 1.183 0.845) 2.512 3.461 ( 1.423 0.822 2.922) 3.352 3.528 ( -9.474 -5.470 -3.678) 11.541 3.575 ( 0.819 0.473 -4.917) 5.007 3.724 ( 2.052 1.185 -0.233) 2.381 3.732 ( 6.794 3.923 -1.537) 7.994 3.947 ( -4.800 -2.771 -2.793) 6.206 4.101 ( 8.008 4.623 5.753) 10.890 4.104 ( -5.800 -3.348 0.831) 6.748 4.263 ( -2.777 -1.603 2.709) 4.198 4.380 ( -0.424 -0.245 7.233) 7.250 4.429 ( -6.562 -3.788 -3.005) 8.151 4.637 ( -4.704 -2.716 -2.458) 5.962 4.837 ( -2.792 -1.612 0.426) 3.252 5.284 ( -1.442 -0.832 -1.412) 2.183 5.309 ( -2.508 -1.448 -2.955) 4.137 5.398 ( 1.816 1.048 1.586) 2.629 5.455 ( 8.732 5.042 -6.082) 11.775 5.607 ( -2.074 -1.197 1.121) 2.644 5.652 ( 1.384 0.799 -3.056) 3.449 5.775 ( 4.064 2.346 0.235) 4.698 6.216 ( 4.851 2.801 -11.007) 12.350 6.316 ( 0.895 0.517 9.243) 9.300 6.441 ( 3.164 1.827 -0.970) 3.780 6.523 ( 6.378 3.682 8.143) 10.979 6.716 ( 0.787 0.455 -3.326) 3.448 7.092 ( -0.063 -0.036 4.209) 4.209 7.191 ( -4.850 -2.800 -1.399) 5.772 7.222 ( -2.673 -1.543 0.221) 3.094 7.312 ( -3.607 -2.083 3.652) 5.540 7.835 ( 16.174 9.338 -4.873) 19.302 10.652 ( -2.841 -1.640 -3.601) 4.871 10.706 ( -2.095 -1.210 2.021) 3.152 10.979 ( 8.255 4.766 -1.450) 9.641 11.168 ( 2.941 1.698 -0.908) 3.515 13.707 ( -0.793 -0.458 0.558) 1.072 13.751 ( -2.299 -1.327 0.613) 2.725 13.793 ( -0.474 -0.274 -1.675) 1.762 13.891 ( -0.813 -0.469 0.951) 1.336 17.580 ( 0.790 0.456 1.882) 2.092 17.661 ( -3.427 -1.979 -1.140) 4.118 18.190 ( 1.508 0.871 -0.268) 1.762 18.199 ( 1.383 0.798 -1.053) 1.913 19.637 ( 0.163 0.094 5.698) 5.701 19.645 ( -0.082 -0.047 5.602) 5.603 20.226 ( 0.087 0.050 -4.646) 4.648 20.246 ( 0.075 0.043 -4.223) 4.224 20.493 ( 9.824 5.672 20.923) 23.800 21.500 ( -0.366 -0.211 -4.392) 4.412 22.347 ( 0.462 0.267 0.156) 0.556 22.349 ( -0.137 -0.079 -0.259) 0.303 28.120 ( 0.383 0.221 2.129) 2.174 28.151 ( -0.345 -0.199 1.148) 1.215 28.336 ( 0.470 0.271 -1.829) 1.908 28.347 ( 0.231 0.133 -1.657) 1.678 32.842 ( 0.059 0.034 -0.014) 0.070 32.843 ( 0.034 0.020 -0.028) 0.048 35.790 ( 1.442 0.833 7.744) 7.921 35.972 ( -0.487 -0.281 11.399) 11.413 36.744 ( -6.438 -3.717 -9.604) 12.145 37.491 ( -4.124 -2.381 -22.618) 23.114 42.889 ( -7.190 -4.151 4.517) 9.452 43.352 ( 0.311 0.179 5.820) 5.831 43.658 ( -11.214 -6.475 -0.598) 12.963 44.473 ( -22.471 -12.974 -37.987) 46.003 46.016 ( 9.487 5.477 -0.435) 10.963 46.275 ( -0.793 -0.458 -6.878) 6.939 ======================= Grid point 199 (64/85) ======================= q-point: ( 0.33 -0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -0.000 -15.717 -7.460) 17.398 2.544 ( 0.000 4.016 -4.203) 5.813 2.717 ( -0.000 -10.718 1.856) 10.878 2.991 ( -0.000 0.820 12.251) 12.279 3.048 ( -0.000 -4.682 11.980) 12.863 3.247 ( 0.000 3.932 0.401) 3.953 3.411 ( 0.000 0.071 -4.341) 4.342 3.416 ( -0.000 -21.561 0.687) 21.572 3.690 ( -0.000 -0.932 3.899) 4.008 3.749 ( -0.000 -0.015 4.213) 4.213 3.834 ( 0.000 -1.186 -2.102) 2.414 3.961 ( 0.000 2.704 2.781) 3.879 3.994 ( 0.000 8.629 1.457) 8.751 4.177 ( 0.000 2.455 -2.024) 3.182 4.248 ( 0.000 2.434 -5.176) 5.720 4.256 ( 0.000 18.517 -0.920) 18.540 4.591 ( -0.000 -3.998 0.345) 4.013 4.643 ( 0.000 2.114 0.421) 2.156 5.277 ( -0.000 -5.614 6.762) 8.788 5.304 ( 0.000 -4.303 -7.609) 8.741 5.315 ( 0.000 -0.104 -6.277) 6.277 5.372 ( -0.000 0.273 5.209) 5.217 5.445 ( -0.000 4.878 6.972) 8.509 5.601 ( -0.000 -4.105 0.604) 4.149 5.681 ( -0.000 -2.017 3.514) 4.052 5.839 ( 0.000 5.631 -5.108) 7.603 5.884 ( 0.000 0.848 -8.342) 8.385 5.920 ( 0.000 3.168 -9.348) 9.870 6.476 ( 0.000 1.050 -6.115) 6.204 6.484 ( -0.000 -0.779 15.505) 15.525 6.512 ( 0.000 3.472 -3.061) 4.629 7.042 ( -0.000 -3.131 3.836) 4.952 7.113 ( 0.000 0.975 -3.212) 3.356 7.136 ( 0.000 2.507 -2.157) 3.307 7.507 ( -0.000 -5.354 9.404) 10.821 7.851 ( 0.000 -3.544 -8.914) 9.593 10.532 ( -0.000 -4.200 0.398) 4.219 10.646 ( 0.000 8.671 0.732) 8.702 10.992 ( -0.000 -3.788 -2.348) 4.456 11.068 ( 0.000 3.519 -1.689) 3.903 13.720 ( -0.000 -4.857 0.329) 4.868 13.803 ( 0.000 3.503 0.865) 3.608 13.866 ( -0.000 -0.125 0.788) 0.798 13.867 ( -0.000 0.312 0.609) 0.685 17.482 ( 0.000 0.429 0.509) 0.666 17.852 ( -0.000 -1.682 0.722) 1.831 18.151 ( 0.000 0.863 -1.180) 1.462 18.226 ( -0.000 -0.287 -0.390) 0.484 19.555 ( 0.000 -0.226 -3.232) 3.240 19.560 ( 0.000 0.283 -3.169) 3.181 20.085 ( 0.000 0.004 -10.206) 10.206 20.287 ( -0.000 -0.113 2.401) 2.403 20.291 ( -0.000 0.269 2.365) 2.380 21.561 ( -0.000 -0.146 1.167) 1.176 22.320 ( 0.000 0.172 0.026) 0.174 22.366 ( -0.000 -0.085 -0.084) 0.119 28.097 ( -0.000 -1.556 -1.130) 1.923 28.132 ( 0.000 1.651 -1.015) 1.938 28.339 ( -0.000 0.236 0.821) 0.854 28.341 ( 0.000 0.776 0.870) 1.166 32.840 ( -0.000 -0.113 -0.024) 0.116 32.841 ( -0.000 -0.036 0.026) 0.045 35.646 ( 0.000 -1.286 -2.258) 2.599 35.686 ( 0.000 2.641 -2.040) 3.337 37.287 ( -0.000 -10.843 6.617) 12.702 37.514 ( 0.000 10.267 7.630) 12.791 42.821 ( -0.000 0.623 4.577) 4.619 42.844 ( -0.000 1.640 4.836) 5.106 44.745 ( -0.000 -14.596 7.263) 16.304 44.986 ( -0.000 1.600 7.769) 7.932 45.556 ( 0.000 12.137 -2.335) 12.360 46.534 ( -0.000 -0.888 2.583) 2.731 ======================= Grid point 201 (65/85) ======================= q-point: (-0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -17.191 -13.477 1.250) 21.880 2.620 ( 6.368 -7.393 3.660) 10.421 2.654 ( -0.603 -6.793 1.196) 6.924 2.942 ( 0.611 -35.582 -1.640) 35.625 3.153 ( 1.981 -6.153 3.540) 7.370 3.341 ( -4.646 5.491 0.818) 7.239 3.370 ( 1.014 7.342 0.457) 7.425 3.480 ( 2.413 4.988 7.168) 9.060 3.697 ( -18.438 5.368 -0.339) 19.207 3.722 ( 1.992 -2.225 0.170) 2.991 3.810 ( -0.977 -1.274 1.973) 2.544 3.890 ( -12.722 10.471 -2.918) 16.734 4.039 ( -5.306 0.427 -0.087) 5.324 4.149 ( 3.078 0.349 1.678) 3.523 4.186 ( -0.070 1.301 -1.549) 2.025 4.493 ( 9.208 9.325 2.500) 13.341 4.604 ( 2.321 -5.097 3.177) 6.439 4.711 ( 4.146 3.575 3.265) 6.374 5.094 ( 0.091 -0.232 -11.696) 11.699 5.204 ( 4.187 1.327 -5.918) 7.370 5.341 ( -4.522 -5.722 4.126) 8.379 5.421 ( -3.658 -2.700 2.254) 5.074 5.552 ( -6.244 0.297 -0.456) 6.268 5.580 ( 5.248 5.530 -4.766) 8.991 5.688 ( 3.713 -4.426 -1.153) 5.891 5.785 ( 2.929 1.756 5.837) 6.763 5.862 ( 0.348 0.224 2.253) 2.291 5.935 ( -0.626 6.253 2.897) 6.920 6.372 ( 1.320 4.652 -7.092) 8.584 6.434 ( 2.381 4.497 -8.062) 9.533 6.732 ( 1.230 -5.775 10.414) 11.971 7.004 ( -2.655 -2.024 -1.844) 3.814 7.119 ( 0.830 6.403 1.528) 6.634 7.182 ( 0.472 0.710 4.329) 4.412 7.581 ( 1.956 -8.474 2.465) 9.039 7.657 ( -3.111 -4.699 -8.737) 10.397 10.546 ( 5.668 -4.705 0.867) 7.418 10.709 ( -0.479 9.959 1.024) 10.023 10.918 ( -2.184 -2.911 -2.728) 4.548 11.068 ( 1.708 4.251 -1.656) 4.872 13.702 ( 0.516 -5.264 0.577) 5.321 13.831 ( -1.353 3.629 0.692) 3.935 13.873 ( -0.464 -0.337 0.088) 0.580 13.876 ( -0.389 -0.135 0.718) 0.827 17.501 ( 0.322 0.237 1.202) 1.267 17.836 ( -1.474 -2.299 -0.379) 2.757 18.142 ( 0.755 1.478 -0.935) 1.904 18.212 ( 0.148 -0.072 -1.097) 1.109 19.525 ( 0.010 -0.191 -0.037) 0.194 19.534 ( 0.081 0.279 0.035) 0.293 19.990 ( -0.051 -0.050 -0.307) 0.315 20.309 ( 0.076 -0.068 0.151) 0.182 20.313 ( 0.029 0.216 -0.053) 0.225 21.575 ( -0.121 -0.169 0.348) 0.405 22.324 ( 0.186 0.204 0.144) 0.311 22.362 ( -0.073 -0.060 -0.182) 0.205 28.076 ( -0.222 -1.200 -0.080) 1.223 28.132 ( 0.325 1.448 -0.278) 1.510 28.348 ( 0.205 0.255 -0.027) 0.328 28.356 ( 0.382 1.102 -0.015) 1.167 32.839 ( 0.016 -0.142 -0.012) 0.144 32.841 ( 0.004 -0.039 0.026) 0.047 35.631 ( -0.059 -1.239 1.299) 1.796 35.703 ( 0.787 1.871 2.134) 2.945 37.262 ( -4.858 -9.533 0.067) 10.700 37.663 ( 4.416 8.752 0.295) 9.807 42.893 ( -3.427 -0.549 5.793) 6.753 42.973 ( 3.891 1.132 6.282) 7.476 44.598 ( -20.412 -13.338 -1.279) 24.417 45.132 ( 17.654 -5.467 -1.223) 18.522 45.638 ( 2.480 18.306 -1.107) 18.506 46.532 ( -0.784 -0.615 -2.100) 2.325 ======================= Grid point 202 (66/85) ======================= q-point: (-0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( -20.660 -11.040 8.976) 25.086 2.472 ( -13.318 -27.757 3.692) 31.007 2.738 ( 0.757 -27.521 4.765) 27.940 2.901 ( 13.521 0.310 5.422) 14.571 3.120 ( 1.148 -3.128 -4.025) 5.225 3.260 ( -13.467 4.963 -4.098) 14.926 3.442 ( -10.871 17.670 -1.140) 20.777 3.484 ( -4.607 0.862 3.431) 5.809 3.713 ( 0.921 -4.915 -0.023) 5.001 3.743 ( 2.367 9.431 5.058) 10.960 3.814 ( -2.144 -2.684 -0.047) 3.435 3.831 ( -3.170 3.892 0.197) 5.024 3.935 ( -9.088 1.599 -1.578) 9.361 4.181 ( 0.325 -0.594 1.697) 1.827 4.252 ( 1.436 -0.405 5.379) 5.582 4.543 ( -5.538 -2.812 0.879) 6.273 4.679 ( 2.911 -4.325 4.189) 6.688 4.815 ( -0.294 0.087 3.671) 3.684 4.886 ( -2.236 0.126 -12.092) 12.298 5.202 ( 9.187 4.311 -4.882) 11.262 5.324 ( -4.036 -2.898 3.298) 5.964 5.376 ( -2.188 -2.724 -0.184) 3.499 5.451 ( -4.298 2.127 -4.078) 6.295 5.572 ( 4.183 2.383 -3.226) 5.795 5.676 ( -0.447 -2.868 -0.512) 2.947 5.897 ( -4.331 -1.174 -1.682) 4.792 6.018 ( 3.888 1.827 12.802) 13.504 6.051 ( 8.506 3.996 7.610) 12.093 6.305 ( 4.012 2.578 -12.069) 12.976 6.352 ( 3.986 9.921 -2.398) 10.958 6.789 ( -1.837 -2.626 -0.143) 3.207 6.980 ( 2.325 -2.181 1.375) 3.471 7.232 ( -0.197 3.116 4.880) 5.793 7.262 ( -0.474 3.107 3.923) 5.027 7.459 ( -5.603 -4.853 -5.082) 8.988 7.565 ( 5.720 -6.426 -2.797) 9.046 10.606 ( 8.339 -5.619 1.218) 10.129 10.780 ( 0.541 9.406 0.777) 9.453 10.828 ( -3.698 -1.091 -3.003) 4.887 11.085 ( 2.898 4.510 -1.755) 5.641 13.694 ( 1.132 -5.233 0.855) 5.422 13.838 ( -3.255 3.483 0.351) 4.780 13.855 ( -1.303 -0.709 -0.862) 1.715 13.886 ( -0.013 -0.529 0.836) 0.990 17.531 ( 0.426 -0.094 1.715) 1.769 17.790 ( -2.633 -2.409 -1.153) 3.750 18.147 ( 1.320 1.709 -0.699) 2.270 18.192 ( 0.574 0.452 -1.602) 1.761 19.553 ( 0.091 -0.070 3.217) 3.219 19.565 ( 0.118 0.188 3.187) 3.195 20.082 ( 0.744 0.391 10.464) 10.497 20.290 ( -0.018 -0.021 -2.438) 2.438 20.295 ( 0.171 0.143 -2.103) 2.114 21.563 ( -0.281 -0.288 -1.526) 1.578 22.330 ( 0.328 0.187 0.185) 0.421 22.357 ( -0.112 -0.014 -0.269) 0.291 28.080 ( 0.230 -0.754 1.082) 1.339 28.141 ( -0.012 1.116 0.414) 1.190 28.344 ( 0.417 0.257 -0.865) 0.994 28.357 ( 0.421 1.066 -0.976) 1.505 32.839 ( 0.083 -0.119 0.007) 0.146 32.841 ( 0.037 -0.015 0.021) 0.045 35.675 ( -0.421 -1.058 4.760) 4.894 35.796 ( 1.174 0.633 6.708) 6.839 37.110 ( -6.312 -7.514 -5.950) 11.476 37.680 ( 4.817 6.313 -8.459) 11.602 42.957 ( -4.558 -2.853 6.929) 8.770 43.136 ( 4.477 -0.268 7.483) 8.724 44.266 ( -21.578 -10.781 -5.392) 24.717 45.131 ( 12.367 -4.083 -14.628) 19.586 45.728 ( 5.572 13.979 -2.435) 15.245 46.439 ( -1.292 -0.106 -6.805) 6.928 ======================= Grid point 203 (67/85) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -20.595 -8.246 12.069) 25.255 2.283 ( -15.254 -29.387 8.582) 34.204 2.714 ( -2.764 -17.532 7.767) 19.373 2.994 ( -0.382 -2.657 -5.229) 5.878 3.074 ( -14.747 4.730 1.829) 15.595 3.179 ( 4.776 1.341 5.215) 7.197 3.391 ( -8.005 14.084 -0.999) 16.231 3.560 ( 4.159 4.522 0.621) 6.175 3.667 ( -5.864 -8.473 -3.348) 10.835 3.701 ( -0.872 -0.963 -1.079) 1.688 3.767 ( -5.920 -2.059 -1.532) 6.452 3.942 ( 6.590 8.665 5.587) 12.236 3.963 ( -0.319 3.263 4.751) 5.772 4.225 ( -2.200 -0.721 3.646) 4.319 4.365 ( 1.189 -4.009 7.101) 8.241 4.434 ( -12.223 -10.086 -0.712) 15.863 4.576 ( -9.700 -3.474 -8.913) 13.623 4.719 ( -2.503 -2.721 0.426) 3.722 4.871 ( -1.158 1.296 1.416) 2.241 5.209 ( 10.010 3.070 -5.895) 12.016 5.325 ( -3.080 -0.804 -1.009) 3.339 5.376 ( 1.525 0.133 0.632) 1.656 5.407 ( -2.371 0.920 1.227) 2.823 5.596 ( 4.386 1.847 1.691) 5.051 5.636 ( -0.633 -2.768 -1.588) 3.253 5.754 ( -2.385 1.080 -8.381) 8.780 6.124 ( 4.820 1.652 -12.415) 13.420 6.286 ( 9.352 -2.086 5.156) 10.881 6.299 ( 2.660 2.035 10.313) 10.844 6.451 ( 3.287 12.060 4.694) 13.352 6.728 ( -2.419 -0.422 -1.890) 3.099 7.039 ( 4.925 -0.943 1.260) 5.170 7.249 ( -1.588 -1.502 -3.282) 3.944 7.277 ( -2.085 -1.584 0.669) 2.702 7.414 ( -6.197 2.498 5.183) 8.456 7.565 ( 11.058 -0.717 -2.747) 11.417 10.671 ( 6.418 -5.734 1.484) 8.733 10.723 ( -3.833 -0.254 -3.411) 5.137 10.860 ( 2.186 8.498 0.536) 8.791 11.106 ( 3.634 3.589 -1.869) 5.439 13.696 ( 1.186 -4.599 1.151) 4.887 13.811 ( -1.909 -0.665 -1.617) 2.589 13.826 ( -4.039 2.537 0.262) 4.777 13.897 ( 0.197 -0.724 0.732) 1.048 17.567 ( 0.547 -0.372 2.054) 2.158 17.726 ( -3.252 -1.980 -1.484) 4.086 18.159 ( 1.587 1.589 -0.488) 2.298 18.176 ( 0.972 0.944 -1.342) 1.906 19.634 ( 0.193 0.048 5.780) 5.784 19.645 ( 0.043 0.061 5.696) 5.696 20.226 ( -0.103 0.031 -4.573) 4.574 20.242 ( 0.265 0.058 -4.217) 4.225 20.366 ( 4.223 1.772 18.057) 18.629 21.508 ( -0.389 -0.198 -4.410) 4.432 22.338 ( 0.429 0.150 0.176) 0.487 22.351 ( -0.138 0.032 -0.290) 0.323 28.109 ( 0.672 -0.547 2.059) 2.234 28.158 ( -0.371 0.932 1.169) 1.540 28.327 ( 0.440 0.298 -1.723) 1.803 28.342 ( 0.343 0.709 -1.731) 1.902 32.840 ( 0.121 -0.082 0.017) 0.148 32.842 ( 0.043 -0.002 -0.009) 0.044 35.779 ( -0.245 -0.773 8.146) 8.187 35.965 ( 1.116 -0.604 11.382) 11.453 36.870 ( -6.398 -5.414 -10.373) 13.336 37.509 ( 1.195 3.013 -17.496) 17.793 43.014 ( -6.027 -5.727 7.474) 11.180 43.303 ( 4.041 -4.032 7.844) 9.701 43.935 ( -17.442 -5.951 -5.222) 19.155 44.750 ( -6.588 -3.317 -28.836) 29.765 45.829 ( 9.310 7.559 -0.429) 12.000 46.291 ( -0.846 0.760 -8.533) 8.608 ======================= Grid point 204 (68/85) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( -16.775 -3.765 14.279) 22.349 2.170 ( -18.193 -19.417 11.333) 28.921 2.747 ( 1.039 -16.372 6.065) 17.491 2.884 ( -1.610 -3.027 -3.283) 4.747 3.053 ( -8.065 4.554 4.357) 10.236 3.181 ( -12.774 10.628 -1.782) 16.713 3.474 ( 4.284 -2.140 -0.729) 4.844 3.533 ( -0.721 -6.894 3.435) 7.736 3.572 ( -6.838 1.716 -0.230) 7.054 3.704 ( 1.789 3.783 0.259) 4.193 3.760 ( 0.815 2.179 5.282) 5.771 3.956 ( -14.893 -9.098 -3.100) 17.726 4.125 ( -3.357 -3.758 -1.446) 5.242 4.150 ( 5.496 3.888 4.990) 8.380 4.317 ( -0.609 -1.926 2.074) 2.895 4.426 ( -0.758 -5.132 1.033) 5.290 4.499 ( -2.230 -1.697 4.443) 5.253 4.639 ( -6.952 0.131 -2.470) 7.379 4.880 ( -3.833 1.277 2.022) 4.518 5.241 ( 5.800 -0.835 -0.960) 5.938 5.273 ( -0.853 0.007 -1.835) 2.023 5.334 ( -0.416 -0.697 -4.264) 4.340 5.412 ( -1.785 0.041 -0.554) 1.870 5.520 ( 1.238 -0.590 -8.424) 8.535 5.644 ( 0.030 1.115 1.026) 1.516 5.782 ( 9.109 0.459 4.560) 10.197 5.982 ( 5.084 5.808 -9.887) 12.543 6.284 ( 4.849 0.177 -7.752) 9.145 6.519 ( -0.131 0.529 9.589) 9.604 6.639 ( 1.394 3.975 5.797) 7.166 6.708 ( 0.235 0.063 1.640) 1.658 7.077 ( 4.915 -1.370 -2.392) 5.635 7.180 ( -2.289 0.009 -1.394) 2.680 7.242 ( -2.776 -1.905 -0.724) 3.443 7.426 ( -8.174 2.076 1.979) 8.662 7.686 ( 15.567 4.849 0.645) 16.317 10.621 ( -3.896 0.289 -2.888) 4.859 10.727 ( 3.189 -4.586 1.884) 5.895 10.930 ( 3.281 6.827 -0.293) 7.580 11.125 ( 3.909 1.710 -1.653) 4.576 13.706 ( 0.646 -3.142 1.256) 3.444 13.761 ( -0.915 -0.947 -1.777) 2.212 13.807 ( -3.966 1.957 0.579) 4.461 13.905 ( -0.034 -1.029 0.507) 1.147 17.609 ( 0.894 -0.438 2.255) 2.465 17.660 ( -3.286 -1.317 -1.587) 3.879 18.175 ( 1.548 1.160 -0.415) 1.978 18.177 ( 1.489 1.377 -0.445) 2.076 19.751 ( 0.121 0.036 7.298) 7.299 19.759 ( -0.139 -0.022 7.210) 7.212 20.131 ( -0.039 0.111 -6.238) 6.239 20.154 ( 0.153 -0.055 -6.152) 6.154 20.771 ( 8.618 3.117 18.365) 20.525 21.395 ( -0.440 0.210 -8.123) 8.138 22.345 ( -0.095 0.053 -0.214) 0.240 22.346 ( 0.420 0.126 0.107) 0.451 28.154 ( 0.721 -0.720 2.591) 2.785 28.185 ( -0.607 0.912 1.830) 2.133 28.295 ( 0.350 0.367 -2.532) 2.582 28.314 ( 0.275 0.346 -2.003) 2.051 32.841 ( 0.089 -0.064 0.003) 0.110 32.842 ( 0.024 -0.004 -0.056) 0.061 35.949 ( 0.870 -0.161 11.225) 11.260 36.204 ( 0.575 -1.753 15.757) 15.864 36.586 ( -5.552 -3.204 -12.677) 14.206 37.132 ( -6.023 -0.956 -22.802) 23.604 43.020 ( -9.637 -8.541 5.165) 13.874 43.387 ( 0.018 -13.945 1.714) 14.050 43.753 ( -9.787 3.072 1.337) 10.345 44.122 ( -17.901 -1.779 -20.574) 27.329 45.958 ( 9.293 4.430 1.266) 10.373 46.147 ( 0.025 1.542 -8.228) 8.372 ======================= Grid point 210 (69/85) ======================= q-point: ( 0.44 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -0.000 -13.064 8.516) 15.594 2.656 ( -0.000 -12.545 4.061) 13.186 2.667 ( -0.000 -40.527 6.540) 41.052 2.694 ( -0.000 -1.547 2.383) 2.841 3.104 ( -0.000 -4.347 -4.535) 6.282 3.402 ( 0.000 4.943 -0.129) 4.945 3.424 ( 0.000 7.701 -0.658) 7.729 3.540 ( 0.000 11.383 -3.182) 11.820 3.697 ( -0.000 -7.011 2.863) 7.573 3.754 ( -0.000 -0.525 1.244) 1.350 3.834 ( -0.000 -1.358 0.277) 1.386 4.032 ( 0.000 4.813 0.426) 4.832 4.138 ( 0.000 2.315 -0.658) 2.406 4.140 ( -0.000 -1.685 4.724) 5.015 4.232 ( -0.000 2.672 5.269) 5.907 4.512 ( 0.000 17.676 -1.626) 17.750 4.607 ( -0.000 -9.915 3.873) 10.645 4.799 ( 0.000 2.846 3.646) 4.625 4.898 ( 0.000 -0.851 -8.403) 8.446 5.104 ( 0.000 5.670 -4.889) 7.487 5.349 ( -0.000 -2.239 0.111) 2.242 5.448 ( 0.000 4.135 -5.419) 6.816 5.498 ( -0.000 -2.719 2.068) 3.416 5.552 ( -0.000 -3.822 -4.407) 5.833 5.655 ( -0.000 -3.949 1.852) 4.362 5.945 ( -0.000 1.751 9.815) 9.970 5.967 ( -0.000 2.092 12.381) 12.557 5.974 ( 0.000 0.583 -3.860) 3.904 6.259 ( 0.000 3.939 -12.705) 13.302 6.306 ( 0.000 13.743 -4.060) 14.331 6.818 ( -0.000 -7.742 5.021) 9.228 6.948 ( 0.000 -1.552 -2.917) 3.304 7.245 ( 0.000 9.811 4.653) 10.858 7.252 ( -0.000 -1.038 3.183) 3.348 7.514 ( -0.000 -4.593 -5.147) 6.898 7.520 ( -0.000 -13.580 -0.539) 13.591 10.513 ( -0.000 -4.475 1.272) 4.652 10.781 ( 0.000 8.764 1.071) 8.829 10.870 ( -0.000 -1.982 -2.502) 3.192 11.051 ( 0.000 6.013 -2.602) 6.552 13.682 ( -0.000 -5.642 0.997) 5.730 13.867 ( 0.000 2.316 0.630) 2.400 13.873 ( -0.000 -0.611 -0.326) 0.692 13.884 ( 0.000 0.714 0.123) 0.725 17.527 ( -0.000 -0.294 1.850) 1.873 17.815 ( -0.000 -2.473 -1.225) 2.760 18.134 ( 0.000 2.094 -0.783) 2.236 18.187 ( 0.000 0.329 -1.644) 1.676 19.552 ( -0.000 -0.191 3.209) 3.215 19.564 ( -0.000 0.288 3.177) 3.190 20.076 ( -0.000 0.235 9.761) 9.764 20.290 ( 0.000 -0.056 -2.126) 2.127 20.293 ( 0.000 0.186 -2.400) 2.408 21.566 ( 0.000 -0.318 -1.488) 1.521 22.327 ( 0.000 0.157 0.200) 0.255 22.359 ( 0.000 0.018 -0.286) 0.287 28.077 ( -0.000 -1.151 0.940) 1.486 28.141 ( 0.000 1.610 0.491) 1.683 28.340 ( 0.000 0.282 -0.846) 0.891 28.353 ( 0.000 1.372 -0.971) 1.681 32.838 ( -0.000 -0.186 0.006) 0.186 32.841 ( -0.000 -0.050 0.019) 0.053 35.682 ( -0.000 -2.172 5.423) 5.841 35.782 ( -0.000 1.362 6.358) 6.502 37.175 ( -0.000 -10.150 -6.094) 11.839 37.628 ( 0.000 8.942 -7.630) 11.755 43.030 ( -0.000 -1.461 7.366) 7.509 43.063 ( -0.000 -2.382 7.612) 7.976 44.566 ( -0.000 -13.253 -7.886) 15.422 44.911 ( 0.000 -4.356 -7.843) 8.972 45.682 ( 0.000 17.362 -4.038) 17.825 46.452 ( 0.000 0.325 -7.096) 7.103 ======================= Grid point 212 (70/85) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( -15.185 -9.151 11.563) 21.166 2.474 ( -3.859 -35.593 6.190) 36.333 2.686 ( 1.606 -14.331 5.087) 15.292 2.926 ( 9.611 -1.213 9.695) 13.706 2.994 ( 2.686 -0.432 -5.281) 5.940 3.304 ( -10.230 4.420 -5.463) 12.411 3.470 ( 6.046 3.585 -1.297) 7.148 3.596 ( -2.181 17.926 -0.664) 18.071 3.712 ( 0.553 -7.301 -3.698) 8.202 3.738 ( 0.099 -10.774 6.705) 12.691 3.810 ( -1.720 0.249 -2.115) 2.738 4.021 ( -5.856 5.109 0.940) 7.828 4.055 ( -15.095 3.739 2.527) 15.756 4.250 ( -1.114 -0.988 6.840) 7.000 4.347 ( 0.282 -0.806 6.333) 6.390 4.554 ( -1.043 3.037 -3.621) 4.840 4.641 ( 7.019 -9.615 3.036) 12.285 4.694 ( 0.433 4.448 -11.315) 12.165 4.935 ( -3.908 1.124 6.171) 7.390 5.070 ( 3.833 7.970 -5.547) 10.440 5.350 ( 0.708 -2.564 1.343) 2.979 5.425 ( -6.467 -4.122 -0.695) 7.700 5.444 ( -1.163 2.664 1.640) 3.337 5.525 ( 2.996 -1.019 0.555) 3.213 5.623 ( 1.837 -3.738 -3.932) 5.728 5.819 ( -3.025 0.549 -9.913) 10.378 6.039 ( 3.228 2.557 -13.196) 13.823 6.168 ( 1.634 1.805 5.353) 5.881 6.236 ( 4.325 3.089 14.687) 15.619 6.375 ( 3.446 14.473 2.302) 15.054 6.805 ( -5.112 -3.517 0.121) 6.207 6.941 ( 5.139 -1.499 -0.206) 5.357 7.249 ( 1.422 -3.103 -2.852) 4.448 7.280 ( 0.263 0.702 -3.227) 3.313 7.467 ( 0.818 -10.175 2.198) 10.441 7.502 ( -2.630 3.357 4.587) 6.264 10.539 ( 4.805 -4.526 1.649) 6.804 10.801 ( -3.750 0.633 -2.292) 4.440 10.849 ( 0.668 6.498 1.095) 6.624 11.044 ( 2.403 5.761 -3.139) 6.987 13.678 ( 0.568 -5.052 1.486) 5.297 13.846 ( -1.785 -0.992 -1.100) 2.319 13.882 ( 0.561 -0.175 0.259) 0.643 13.889 ( -1.326 2.049 0.055) 2.441 17.560 ( 0.182 -0.912 2.210) 2.398 17.771 ( -1.302 -2.047 -1.682) 2.953 18.137 ( 0.696 2.209 -0.604) 2.394 18.164 ( 0.337 1.023 -1.459) 1.813 19.631 ( 0.083 -0.095 5.784) 5.786 19.644 ( 0.042 0.185 5.741) 5.744 20.230 ( -0.284 0.051 -4.439) 4.449 20.236 ( 0.353 0.026 -4.266) 4.281 20.319 ( 1.104 0.771 16.597) 16.652 21.513 ( -0.171 -0.188 -4.399) 4.406 22.332 ( 0.175 0.084 0.194) 0.274 22.353 ( -0.059 0.110 -0.308) 0.332 28.099 ( 0.294 -0.731 1.954) 2.107 28.163 ( -0.123 1.316 1.148) 1.751 28.322 ( 0.143 0.352 -1.549) 1.595 28.336 ( 0.207 1.136 -1.859) 2.188 32.838 ( 0.058 -0.154 0.037) 0.168 32.841 ( 0.028 -0.033 0.010) 0.044 35.792 ( -0.704 -2.571 8.890) 9.281 35.940 ( 1.054 -0.041 10.877) 10.928 36.961 ( -2.790 -7.826 -10.907) 13.711 37.480 ( 1.177 6.202 -14.930) 16.210 43.117 ( -5.055 -5.787 8.546) 11.492 43.218 ( 4.743 -5.677 8.621) 11.360 44.250 ( -13.478 -8.489 -10.510) 19.083 44.736 ( 5.503 -1.882 -17.203) 18.160 45.709 ( 3.182 11.149 -2.245) 11.809 46.303 ( -0.357 1.749 -9.764) 9.926 ======================= Grid point 213 (71/85) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( -17.645 -6.121 11.168) 21.761 2.431 ( -8.601 -23.969 11.995) 28.149 2.661 ( 4.959 -14.998 -2.496) 15.993 2.947 ( -3.748 -1.504 0.487) 4.068 3.121 ( -5.088 3.642 -5.173) 8.119 3.206 ( 12.915 -1.773 6.434) 14.537 3.499 ( -1.740 1.109 -1.238) 2.406 3.573 ( -2.284 2.226 -3.557) 4.778 3.659 ( -5.471 8.167 0.567) 9.846 3.720 ( -2.903 -0.904 -2.407) 3.878 3.819 ( -2.467 -7.498 7.676) 11.011 4.044 ( 1.818 -0.440 2.819) 3.383 4.064 ( -4.011 10.402 3.709) 11.749 4.316 ( -4.675 -1.068 3.417) 5.888 4.399 ( -10.173 -10.152 -8.348) 16.621 4.430 ( 0.222 -5.740 2.173) 6.141 4.534 ( -1.644 0.426 0.367) 1.737 4.693 ( 2.473 -3.052 -0.894) 4.028 4.960 ( -5.331 3.576 2.417) 6.859 5.109 ( 4.006 3.102 1.879) 5.404 5.319 ( -4.128 -2.539 -2.850) 5.622 5.358 ( 0.154 -4.374 -0.385) 4.394 5.471 ( -2.580 0.042 -0.831) 2.710 5.508 ( 0.806 -2.649 -6.339) 6.918 5.631 ( 6.601 2.005 1.855) 7.144 5.650 ( -1.706 1.859 -3.308) 4.161 5.885 ( 5.079 5.759 -9.157) 11.950 6.185 ( 3.953 3.373 -6.397) 8.242 6.519 ( 0.690 2.397 11.963) 12.220 6.596 ( 4.019 6.943 8.770) 11.885 6.739 ( -3.778 -1.806 -0.485) 4.215 6.970 ( 5.741 -0.807 -2.161) 6.187 7.195 ( 2.811 -1.756 -2.585) 4.204 7.238 ( 1.453 0.682 -2.591) 3.048 7.494 ( 3.383 -5.687 3.483) 7.478 7.560 ( -5.177 5.000 2.469) 7.609 10.602 ( 7.049 -4.599 1.780) 8.603 10.717 ( -5.699 1.783 -2.635) 6.527 10.916 ( 0.506 6.148 1.762) 6.416 11.046 ( 3.886 3.930 -2.996) 6.286 13.690 ( 0.834 -3.989 1.872) 4.485 13.794 ( -2.423 -1.061 -1.840) 3.222 13.880 ( -3.239 1.949 0.220) 3.786 13.891 ( 1.489 -1.413 0.028) 2.053 17.596 ( 0.435 -1.385 2.319) 2.736 17.714 ( -2.230 -1.288 -1.882) 3.190 18.148 ( 1.160 1.973 -0.380) 2.320 18.156 ( 0.768 1.592 -0.809) 1.944 19.748 ( 0.195 -0.013 7.312) 7.314 19.761 ( -0.043 0.080 7.328) 7.328 20.134 ( -0.263 0.114 -6.219) 6.226 20.149 ( 0.347 -0.061 -6.116) 6.126 20.662 ( 3.436 1.236 18.661) 19.015 21.404 ( -0.371 0.578 -8.067) 8.097 22.338 ( 0.328 0.026 0.171) 0.371 22.348 ( -0.125 0.188 -0.258) 0.343 28.141 ( 0.545 -0.458 2.677) 2.770 28.193 ( -0.220 0.990 1.701) 1.980 28.292 ( 0.040 0.492 -2.299) 2.352 28.307 ( 0.445 0.648 -2.235) 2.369 32.839 ( 0.089 -0.097 0.054) 0.142 32.841 ( 0.018 -0.023 -0.021) 0.036 35.950 ( -0.810 -2.516 11.628) 11.925 36.179 ( 1.833 -1.775 15.346) 15.557 36.677 ( -3.828 -4.880 -13.576) 14.925 37.194 ( -1.387 2.826 -20.296) 20.538 43.174 ( -6.670 -10.408 8.842) 15.199 43.352 ( 2.852 -13.047 6.671) 14.928 43.943 ( -9.744 -1.202 -6.914) 12.008 44.366 ( -7.312 1.074 -21.790) 23.009 45.801 ( 6.634 6.035 2.007) 9.191 46.145 ( 0.128 3.346 -9.355) 9.936 ======================= Grid point 214 (72/85) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( -13.952 -0.451 12.468) 18.717 2.399 ( -9.940 -10.261 3.515) 14.712 2.603 ( 5.918 -16.734 1.814) 17.842 2.743 ( -4.375 -10.163 -11.397) 15.885 3.155 ( -1.929 6.114 5.248) 8.285 3.323 ( 2.852 -0.648 -7.408) 7.964 3.462 ( -6.161 7.059 5.191) 10.711 3.561 ( 4.269 -2.758 2.378) 5.612 3.650 ( -5.726 3.688 -0.101) 6.812 3.703 ( 3.070 -0.754 0.332) 3.179 3.905 ( -3.118 -3.775 8.204) 9.554 3.988 ( -18.489 -12.304 -6.455) 23.128 4.122 ( -0.962 1.247 2.446) 2.909 4.201 ( 6.113 4.097 1.867) 7.592 4.317 ( -2.423 -2.175 -0.459) 3.289 4.379 ( 1.438 -6.302 -1.895) 6.736 4.582 ( -2.088 -2.782 4.448) 5.647 4.648 ( -2.343 -1.479 -2.597) 3.797 5.007 ( -5.466 1.843 6.402) 8.618 5.183 ( 1.784 -4.885 -3.812) 6.448 5.234 ( 3.815 2.298 -0.915) 4.547 5.261 ( -2.346 -1.072 -2.547) 3.625 5.397 ( -2.400 -2.633 -1.255) 3.777 5.424 ( -1.946 -1.930 -2.999) 4.063 5.650 ( 4.771 2.392 1.894) 5.663 5.694 ( 4.156 2.395 -4.166) 6.353 5.958 ( 5.234 6.648 6.172) 10.474 6.097 ( 3.648 4.028 -9.320) 10.788 6.658 ( -2.515 -0.772 4.080) 4.855 6.705 ( -0.310 -0.453 -0.319) 0.635 6.782 ( 0.319 2.567 7.791) 8.209 6.944 ( 4.489 -0.734 -6.477) 7.914 7.190 ( -2.150 2.712 -0.768) 3.545 7.220 ( 2.176 -0.570 -0.716) 2.361 7.534 ( -8.133 5.210 -0.857) 9.697 7.607 ( 11.749 -0.642 2.815) 12.098 10.629 ( -5.597 2.632 -2.144) 6.546 10.676 ( 6.850 -4.410 1.554) 8.294 10.977 ( -1.649 6.313 1.471) 6.689 11.056 ( 5.302 1.060 -1.979) 5.758 13.713 ( 0.283 -2.458 1.731) 3.020 13.733 ( -1.408 -0.984 -1.901) 2.563 13.861 ( -3.500 1.153 0.429) 3.710 13.896 ( 1.310 -1.831 -0.015) 2.251 17.635 ( 0.963 -1.530 2.235) 2.875 17.652 ( -2.695 -0.580 -1.969) 3.388 18.165 ( 1.157 1.661 -0.111) 2.028 18.167 ( 1.358 1.675 -0.185) 2.164 19.883 ( 0.231 0.006 7.774) 7.777 19.893 ( -0.247 0.011 7.807) 7.811 20.014 ( -0.151 0.220 -7.297) 7.302 20.031 ( 0.212 -0.174 -7.447) 7.452 21.014 ( 5.042 1.177 15.556) 16.395 21.229 ( -0.826 1.808 -12.131) 12.292 22.344 ( -0.192 0.212 -0.185) 0.340 22.344 ( 0.414 0.007 0.138) 0.436 28.193 ( 0.409 -0.459 2.821) 2.887 28.223 ( -0.205 0.223 0.663) 0.729 28.253 ( -0.073 0.973 -1.551) 1.833 28.277 ( 0.586 0.415 -1.969) 2.096 32.840 ( 0.038 -0.058 0.031) 0.076 32.840 ( -0.004 -0.023 -0.056) 0.061 36.155 ( 0.339 -1.936 13.443) 13.585 36.379 ( -3.710 -2.128 -13.989) 14.629 36.486 ( 1.911 -3.313 19.161) 19.539 36.797 ( -5.489 0.037 -21.475) 22.166 43.155 ( -12.270 -12.084 4.944) 17.916 43.289 ( -3.626 -18.953 -3.462) 19.605 43.890 ( -2.848 3.976 4.472) 6.627 43.994 ( -5.481 2.619 -9.002) 10.860 45.950 ( 6.986 3.301 4.441) 8.912 46.021 ( 0.080 4.312 -7.422) 8.584 ======================= Grid point 221 (73/85) ======================= q-point: (-0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( -0.000 -25.121 7.698) 26.274 2.421 ( -0.000 -5.649 12.466) 13.686 2.630 ( -0.000 -14.069 -4.267) 14.702 2.979 ( -0.000 1.845 5.765) 6.053 3.028 ( -0.000 -3.969 7.735) 8.694 3.269 ( -0.000 -5.945 -6.512) 8.818 3.412 ( 0.000 8.156 -3.267) 8.786 3.601 ( 0.000 -1.967 -3.923) 4.389 3.715 ( 0.000 17.107 0.140) 17.108 3.763 ( 0.000 0.736 -3.567) 3.642 3.793 ( -0.000 -14.374 7.578) 16.249 4.028 ( -0.000 -4.414 -0.260) 4.422 4.191 ( -0.000 0.012 2.873) 2.873 4.394 ( -0.000 -1.290 6.458) 6.585 4.405 ( -0.000 -2.637 -0.527) 2.689 4.478 ( 0.000 1.665 -6.303) 6.520 4.566 ( 0.000 5.573 -4.949) 7.453 4.614 ( -0.000 -6.060 3.552) 7.024 5.024 ( 0.000 6.602 -1.799) 6.843 5.091 ( -0.000 1.903 7.219) 7.465 5.349 ( -0.000 -5.160 0.757) 5.215 5.394 ( -0.000 -3.981 -3.289) 5.164 5.458 ( -0.000 -7.184 -8.235) 10.928 5.512 ( -0.000 -1.034 0.952) 1.406 5.554 ( 0.000 4.364 1.060) 4.491 5.689 ( 0.000 3.006 -2.276) 3.770 5.822 ( 0.000 5.847 -10.980) 12.440 6.157 ( 0.000 7.500 -7.293) 10.462 6.509 ( -0.000 3.813 15.710) 16.166 6.530 ( 0.000 6.280 8.429) 10.511 6.809 ( -0.000 -4.264 -1.337) 4.468 6.891 ( 0.000 1.302 -1.571) 2.040 7.136 ( -0.000 -6.102 -3.886) 7.234 7.236 ( 0.000 1.059 -1.670) 1.977 7.479 ( -0.000 -7.798 3.543) 8.565 7.611 ( 0.000 5.670 2.671) 6.268 10.528 ( -0.000 -3.883 2.153) 4.440 10.802 ( 0.000 2.923 -1.403) 3.242 10.882 ( 0.000 2.663 0.319) 2.682 11.010 ( 0.000 7.024 -2.718) 7.532 13.681 ( -0.000 -4.123 1.986) 4.576 13.832 ( 0.000 -0.905 -1.381) 1.651 13.862 ( -0.000 -1.908 -0.441) 1.959 13.912 ( 0.000 1.866 0.047) 1.867 17.592 ( -0.000 -1.763 2.374) 2.957 17.736 ( 0.000 -1.285 -1.999) 2.376 18.137 ( 0.000 2.288 -0.413) 2.325 18.149 ( 0.000 1.719 -0.905) 1.943 19.746 ( -0.000 -0.083 7.296) 7.297 19.761 ( -0.000 0.147 7.382) 7.383 20.138 ( 0.000 0.152 -6.279) 6.281 20.143 ( 0.000 -0.104 -6.034) 6.034 20.632 ( -0.000 0.813 18.616) 18.634 21.407 ( 0.000 0.739 -8.025) 8.059 22.335 ( -0.000 -0.007 0.181) 0.181 22.349 ( 0.000 0.241 -0.257) 0.353 28.136 ( -0.000 -0.320 2.696) 2.715 28.195 ( -0.000 0.997 1.639) 1.918 28.292 ( 0.000 0.417 -1.979) 2.023 28.301 ( 0.000 0.878 -2.566) 2.712 32.838 ( -0.000 -0.111 0.073) 0.133 32.841 ( -0.000 -0.019 0.005) 0.020 35.962 ( -0.000 -3.939 12.028) 12.656 36.156 ( -0.000 -1.340 14.903) 14.963 36.715 ( 0.000 -5.796 -13.945) 15.101 37.204 ( 0.000 4.172 -19.228) 19.676 43.256 ( -0.000 -11.138 8.038) 13.735 43.304 ( -0.000 -12.093 10.503) 16.017 44.052 ( 0.000 -4.496 -13.296) 14.036 44.420 ( 0.000 2.086 -17.612) 17.735 45.736 ( 0.000 7.161 1.965) 7.426 46.144 ( 0.000 4.207 -9.925) 10.780 ======================= Grid point 223 (74/85) ======================= q-point: (-0.33 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -3.383 -11.620 0.020) 12.102 2.434 ( -2.375 -12.607 -1.114) 12.877 2.609 ( -2.569 -8.312 11.818) 14.675 2.963 ( -15.852 -11.143 -6.466) 20.427 3.141 ( 8.642 -2.878 0.147) 9.110 3.168 ( 1.992 -0.135 7.603) 7.860 3.434 ( 8.184 5.298 -3.811) 10.467 3.561 ( -0.041 3.961 -1.150) 4.125 3.681 ( -2.254 -0.943 -2.913) 3.802 3.756 ( -5.907 4.132 -0.495) 7.226 3.891 ( 7.522 -1.898 4.104) 8.777 4.015 ( 3.075 -13.199 2.607) 13.800 4.204 ( -4.815 5.962 0.071) 7.664 4.276 ( -5.941 -2.983 -8.733) 10.975 4.349 ( 0.839 -5.453 -2.111) 5.908 4.443 ( -8.637 -0.813 1.390) 8.785 4.591 ( 3.285 -0.128 2.653) 4.224 4.643 ( 0.356 -4.030 0.523) 4.079 5.073 ( -1.423 1.609 6.333) 6.687 5.169 ( -0.297 -7.141 -5.696) 9.139 5.221 ( -1.065 1.162 -0.658) 1.708 5.298 ( -1.132 -0.317 -5.122) 5.256 5.384 ( 0.661 -6.654 2.020) 6.985 5.483 ( 0.110 0.177 -5.617) 5.621 5.573 ( 1.591 3.708 4.188) 5.815 5.691 ( -2.829 6.015 -4.360) 7.950 5.866 ( 4.088 6.631 8.977) 11.886 6.048 ( 1.276 7.729 -9.693) 12.462 6.665 ( 0.735 0.645 3.650) 3.779 6.734 ( -0.699 -1.681 -0.644) 1.931 6.786 ( -1.784 2.859 9.735) 10.301 6.869 ( 3.033 1.887 -4.459) 5.714 7.109 ( 5.703 -2.345 1.008) 6.248 7.226 ( -0.731 2.579 -0.624) 2.752 7.493 ( 1.624 -6.901 2.134) 7.403 7.646 ( -3.191 6.742 -0.797) 7.502 10.566 ( 3.577 -3.612 2.362) 5.605 10.757 ( -7.354 3.810 -1.543) 8.425 10.919 ( 7.006 1.163 -0.808) 7.148 11.023 ( -0.837 6.947 -0.212) 7.000 13.701 ( 0.433 -3.090 2.182) 3.808 13.783 ( -2.977 -1.008 -1.726) 3.586 13.856 ( 2.568 -2.095 -0.604) 3.369 13.912 ( -1.574 0.854 -0.004) 1.791 17.623 ( 0.285 -2.401 2.274) 3.319 17.689 ( -1.084 -0.511 -2.204) 2.509 18.147 ( 0.580 2.125 -0.123) 2.206 18.151 ( 0.417 2.139 -0.312) 2.201 19.879 ( 0.157 -0.058 7.744) 7.746 19.897 ( -0.096 0.108 7.922) 7.924 20.017 ( -0.199 0.163 -7.383) 7.388 20.027 ( 0.230 -0.150 -7.334) 7.339 20.956 ( 1.451 0.609 16.695) 16.769 21.241 ( -0.404 2.699 -11.849) 12.159 22.338 ( 0.173 -0.056 0.187) 0.260 22.347 ( -0.091 0.341 -0.188) 0.400 28.187 ( 0.187 -0.032 3.016) 3.022 28.227 ( -0.216 0.343 1.097) 1.170 28.255 ( -0.167 0.796 -1.992) 2.151 28.264 ( 0.647 0.522 -2.207) 2.358 32.839 ( 0.031 -0.055 0.085) 0.106 32.841 ( -0.024 -0.004 -0.013) 0.028 36.162 ( -0.644 -4.608 13.763) 14.528 36.430 ( -1.488 -3.043 -14.172) 14.571 36.446 ( 1.652 -3.182 18.108) 18.460 36.860 ( -1.547 1.742 -20.828) 20.958 43.284 ( -1.047 -17.885 4.421) 18.453 43.385 ( -6.462 -17.153 8.084) 20.034 43.856 ( 3.065 0.382 -5.634) 6.425 44.121 ( -4.521 4.224 -15.022) 16.247 45.853 ( 2.893 4.306 5.817) 7.794 46.018 ( 0.128 6.554 -7.643) 10.070 ======================= Grid point 232 (75/85) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( -0.000 -15.267 -12.962) 20.027 2.448 ( -0.000 -19.696 -1.634) 19.764 2.787 ( -0.000 0.973 7.900) 7.960 2.969 ( -0.000 -10.009 3.727) 10.680 3.058 ( 0.000 -1.349 -2.499) 2.839 3.142 ( -0.000 -9.820 -5.995) 11.505 3.430 ( 0.000 7.423 4.500) 8.681 3.543 ( 0.000 4.599 -2.695) 5.330 3.645 ( 0.000 0.901 -3.663) 3.772 3.752 ( -0.000 -8.289 -3.098) 8.849 3.828 ( 0.000 7.605 -5.104) 9.159 3.997 ( -0.000 -24.769 6.873) 25.705 4.164 ( 0.000 0.157 -3.812) 3.815 4.197 ( 0.000 4.183 -5.611) 6.999 4.335 ( -0.000 -0.277 1.065) 1.100 4.518 ( -0.000 -2.120 -2.891) 3.585 4.539 ( -0.000 -4.820 2.120) 5.265 4.631 ( -0.000 -4.225 -0.859) 4.311 4.964 ( -0.000 -5.426 -7.531) 9.282 5.226 ( -0.000 1.780 7.263) 7.478 5.242 ( 0.000 1.267 -0.266) 1.294 5.262 ( -0.000 -1.166 0.825) 1.428 5.399 ( -0.000 -5.223 2.602) 5.835 5.429 ( 0.000 0.604 0.045) 0.606 5.661 ( 0.000 4.358 -2.596) 5.073 5.729 ( -0.000 6.826 9.757) 11.908 5.909 ( 0.000 9.021 -9.781) 13.305 6.083 ( -0.000 6.528 11.357) 13.100 6.653 ( -0.000 -2.904 -3.873) 4.841 6.694 ( 0.000 -0.248 -3.134) 3.143 6.766 ( 0.000 3.306 -5.474) 6.395 6.990 ( -0.000 3.582 7.833) 8.613 7.118 ( -0.000 -1.174 3.730) 3.910 7.240 ( 0.000 1.168 0.382) 1.229 7.460 ( -0.000 -7.388 -0.268) 7.393 7.671 ( 0.000 10.107 -2.748) 10.474 10.577 ( -0.000 -3.230 2.780) 4.262 10.817 ( 0.000 -1.632 -2.850) 3.284 10.844 ( 0.000 7.736 0.453) 7.750 11.076 ( 0.000 5.741 1.264) 5.878 13.721 ( -0.000 -2.354 1.809) 2.969 13.772 ( 0.000 -0.519 -1.128) 1.242 13.811 ( -0.000 -2.708 -0.940) 2.867 13.918 ( 0.000 -0.035 -0.274) 0.277 17.644 ( -0.000 -3.180 2.014) 3.765 17.652 ( 0.000 0.115 -2.383) 2.385 18.156 ( 0.000 2.078 0.226) 2.090 18.159 ( 0.000 2.356 0.063) 2.356 19.884 ( 0.000 0.112 -7.827) 7.828 19.892 ( 0.000 -0.169 -7.744) 7.746 20.011 ( -0.000 -0.021 7.319) 7.319 20.034 ( -0.000 0.114 7.465) 7.466 21.030 ( 0.000 6.033 -15.255) 16.405 21.211 ( -0.000 0.089 12.792) 12.792 22.341 ( -0.000 -0.092 0.230) 0.248 22.347 ( 0.000 0.449 -0.150) 0.474 28.206 ( 0.000 0.343 -2.667) 2.689 28.213 ( 0.000 -0.056 -2.020) 2.020 28.244 ( -0.000 0.461 2.778) 2.816 28.276 ( -0.000 0.676 1.904) 2.021 32.840 ( -0.000 -0.010 0.087) 0.087 32.841 ( 0.000 0.022 -0.004) 0.022 36.173 ( 0.000 -1.121 -13.685) 13.731 36.384 ( -0.000 -6.000 14.064) 15.291 36.521 ( 0.000 0.485 -19.252) 19.258 36.764 ( -0.000 -4.821 21.219) 21.759 43.191 ( -0.000 -17.889 -2.863) 18.117 43.496 ( -0.000 -17.602 7.044) 18.959 43.746 ( -0.000 -1.811 -2.216) 2.861 43.981 ( 0.000 -1.058 -2.485) 2.701 45.956 ( 0.000 9.321 -4.372) 10.295 45.985 ( -0.000 2.634 8.163) 8.578 ======================= Grid point 289 (76/85) ======================= q-point: ( 0.33 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 0.000 -0.000 1.180) 1.180 2.376 ( 0.000 0.000 1.180) 1.180 2.783 ( -0.000 0.000 0.488) 0.488 3.192 ( 0.000 -0.000 -1.745) 1.745 3.252 ( -0.000 -0.000 9.931) 9.931 3.252 ( 0.000 -0.000 9.931) 9.931 3.328 ( 0.000 -0.000 -4.333) 4.333 3.689 ( 0.000 0.000 1.119) 1.119 3.689 ( 0.000 0.000 1.119) 1.119 3.825 ( -0.000 0.000 1.431) 1.431 3.861 ( 0.000 0.000 -2.511) 2.511 3.861 ( 0.000 0.000 -2.511) 2.511 4.044 ( -0.000 0.000 4.186) 4.186 4.045 ( -0.000 0.000 3.471) 3.471 4.158 ( 0.000 0.000 -1.573) 1.573 4.158 ( 0.000 0.000 -1.573) 1.573 4.669 ( -0.000 0.000 4.402) 4.402 4.669 ( 0.000 0.000 4.402) 4.402 5.143 ( 0.000 -0.000 -10.174) 10.174 5.143 ( 0.000 -0.000 -10.174) 10.174 5.440 ( -0.000 0.000 3.297) 3.297 5.446 ( 0.000 -0.000 -2.280) 2.280 5.446 ( 0.000 0.000 -2.280) 2.280 5.691 ( -0.000 -0.000 6.786) 6.786 5.691 ( 0.000 -0.000 6.786) 6.786 5.720 ( 0.000 -0.000 -6.503) 6.503 5.864 ( -0.000 -0.000 3.371) 3.371 5.864 ( -0.000 0.000 3.371) 3.371 6.352 ( 0.000 -0.000 -8.955) 8.955 6.352 ( 0.000 -0.000 -8.955) 8.955 6.799 ( -0.000 0.000 16.383) 16.383 7.042 ( 0.000 -0.000 -3.842) 3.842 7.042 ( 0.000 -0.000 -3.842) 3.842 7.170 ( -0.000 0.000 5.967) 5.967 7.656 ( -0.000 0.000 3.759) 3.759 7.712 ( 0.000 -0.000 -8.978) 8.978 10.589 ( -0.000 -0.000 0.960) 0.960 10.589 ( 0.000 -0.000 0.960) 0.960 10.990 ( 0.000 0.000 -2.533) 2.533 10.990 ( 0.000 0.000 -2.533) 2.533 13.776 ( 0.000 -0.000 0.665) 0.665 13.776 ( 0.000 -0.000 0.665) 0.665 13.879 ( -0.000 0.000 0.570) 0.570 13.879 ( -0.000 0.000 0.570) 0.570 17.498 ( -0.000 0.000 1.431) 1.431 17.863 ( 0.000 -0.000 -0.457) 0.457 18.125 ( 0.000 -0.000 -1.116) 1.116 18.213 ( 0.000 -0.000 -1.270) 1.270 19.529 ( -0.000 -0.000 -0.005) 0.005 19.529 ( 0.000 -0.000 -0.005) 0.005 19.991 ( 0.000 -0.000 -0.376) 0.376 20.310 ( -0.000 -0.000 0.063) 0.063 20.310 ( 0.000 -0.000 0.063) 0.063 21.577 ( -0.000 0.000 0.397) 0.397 22.321 ( -0.000 0.000 0.168) 0.168 22.363 ( 0.000 -0.000 -0.217) 0.217 28.102 ( -0.000 0.000 -0.214) 0.214 28.102 ( 0.000 0.000 -0.214) 0.214 28.344 ( 0.000 0.000 -0.017) 0.017 28.344 ( 0.000 -0.000 -0.017) 0.017 32.840 ( 0.000 -0.000 -0.021) 0.021 32.841 ( -0.000 0.000 0.018) 0.018 35.662 ( -0.000 -0.000 2.060) 2.060 35.662 ( -0.000 -0.000 2.060) 2.060 37.467 ( -0.000 0.000 0.227) 0.227 37.467 ( 0.000 -0.000 0.227) 0.227 42.929 ( -0.000 0.000 6.777) 6.777 42.929 ( -0.000 0.000 6.777) 6.777 44.974 ( -0.000 -0.000 -0.646) 0.646 44.974 ( 0.000 -0.000 -0.646) 0.646 45.425 ( 0.000 -0.000 -2.324) 2.324 46.540 ( 0.000 -0.000 -2.464) 2.464 ======================= Grid point 292 (77/85) ======================= q-point: (-0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( -19.321 -11.155 7.894) 23.665 2.656 ( 15.991 9.232 7.514) 19.935 2.767 ( -6.450 -3.724 2.966) 8.016 3.127 ( -3.881 -2.241 -3.118) 5.460 3.214 ( -4.365 -2.520 -4.526) 6.774 3.278 ( -1.270 -0.733 -2.838) 3.194 3.402 ( 2.479 1.431 -0.994) 3.030 3.605 ( -5.990 -3.458 1.146) 7.011 3.661 ( -18.150 -10.479 2.789) 21.142 3.772 ( 1.822 1.052 4.113) 4.620 3.792 ( -3.516 -2.030 1.908) 4.486 3.861 ( -1.989 -1.148 2.410) 3.330 4.053 ( -7.135 -4.119 0.611) 8.261 4.177 ( 0.645 0.372 2.386) 2.499 4.201 ( 4.094 2.364 5.010) 6.888 4.380 ( 24.996 14.432 1.112) 28.884 4.729 ( -1.601 -0.924 5.029) 5.358 4.754 ( -0.427 -0.247 1.993) 2.053 4.919 ( -3.075 -1.776 -7.922) 8.681 5.047 ( 7.129 4.116 -8.439) 11.789 5.380 ( -0.630 -0.364 -1.237) 1.435 5.392 ( -0.032 -0.018 -2.353) 2.353 5.502 ( 2.484 1.434 0.820) 2.983 5.572 ( -6.392 -3.690 -4.003) 8.396 5.749 ( -6.171 -3.563 3.207) 7.813 5.932 ( 3.742 2.161 5.660) 7.121 5.946 ( 2.194 1.267 8.587) 8.953 5.952 ( 0.624 0.360 7.154) 7.191 6.187 ( 4.797 2.769 -8.434) 10.090 6.216 ( 4.609 2.661 -11.914) 13.049 6.902 ( -7.577 -4.374 0.898) 8.795 6.995 ( 0.267 0.154 -1.090) 1.133 7.114 ( 6.370 3.678 6.524) 9.832 7.260 ( -0.009 -0.005 3.864) 3.864 7.555 ( -2.789 -1.610 -6.201) 6.988 7.645 ( -3.652 -2.108 -1.381) 4.437 10.601 ( 2.122 1.225 1.219) 2.737 10.649 ( 2.714 1.567 1.541) 3.492 10.895 ( -3.820 -2.205 -3.180) 5.437 10.994 ( 4.292 2.478 -2.511) 5.556 13.757 ( -2.190 -1.264 0.864) 2.672 13.813 ( 0.999 0.577 0.720) 1.360 13.877 ( -0.956 -0.552 -0.209) 1.123 13.889 ( 0.161 0.093 0.458) 0.495 17.529 ( 0.039 0.022 2.088) 2.089 17.837 ( -1.393 -0.804 -1.422) 2.147 18.115 ( 1.044 0.603 -0.843) 1.471 18.185 ( 0.150 0.087 -1.886) 1.894 19.554 ( -0.167 -0.097 3.191) 3.196 19.560 ( 0.256 0.148 3.196) 3.209 20.074 ( 0.207 0.119 9.584) 9.587 20.290 ( -0.030 -0.017 -2.355) 2.355 20.292 ( 0.115 0.066 -2.158) 2.162 21.568 ( -0.172 -0.099 -1.460) 1.473 22.326 ( 0.141 0.081 0.232) 0.283 22.358 ( -0.028 -0.016 -0.321) 0.323 28.093 ( -0.848 -0.490 0.835) 1.287 28.121 ( 1.055 0.609 0.537) 1.331 28.338 ( 0.206 0.119 -0.864) 0.897 28.340 ( 0.546 0.315 -0.880) 1.083 32.840 ( -0.031 -0.018 -0.011) 0.037 32.841 ( -0.004 -0.003 0.007) 0.009 35.708 ( -2.069 -1.195 5.825) 6.296 35.763 ( 2.104 1.215 6.622) 7.053 37.294 ( -9.187 -5.304 -6.399) 12.389 37.520 ( 8.442 4.874 -7.189) 12.112 43.032 ( -3.291 -1.900 8.449) 9.264 43.092 ( 2.560 1.478 8.721) 9.209 44.663 ( -20.649 -11.922 -7.805) 25.088 45.024 ( 10.588 6.113 -11.798) 16.990 45.474 ( 8.929 5.155 -0.121) 10.311 46.449 ( -0.271 -0.157 -7.570) 7.577 ======================= Grid point 293 (78/85) ======================= q-point: (-0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -20.033 -11.566 10.757) 25.510 2.733 ( -13.725 -7.924 6.900) 17.285 2.992 ( 11.624 6.711 7.235) 15.248 3.018 ( -4.414 -2.549 -2.235) 5.566 3.075 ( 0.155 0.089 -3.902) 3.906 3.142 ( -6.668 -3.850 -4.363) 8.851 3.337 ( -8.939 -5.161 0.131) 10.322 3.572 ( -7.234 -4.176 3.069) 8.899 3.613 ( 6.545 3.779 -1.176) 7.648 3.801 ( -1.799 -1.039 -0.171) 2.084 3.847 ( -4.674 -2.698 0.949) 5.479 3.894 ( 3.029 1.749 5.616) 6.616 3.947 ( -10.656 -6.152 3.482) 12.788 4.244 ( -0.630 -0.364 4.709) 4.765 4.361 ( 2.726 1.574 7.612) 8.237 4.564 ( 1.904 1.099 0.039) 2.199 4.649 ( 3.297 1.904 -11.633) 12.240 4.787 ( -2.754 -1.590 2.316) 3.934 4.885 ( -2.772 -1.600 3.562) 4.788 5.017 ( 10.916 6.302 -6.614) 14.234 5.376 ( -0.373 -0.215 1.443) 1.506 5.408 ( 0.340 0.196 3.292) 3.315 5.431 ( -7.908 -4.566 -1.625) 9.275 5.535 ( 2.103 1.214 0.608) 2.503 5.685 ( -2.918 -1.685 -1.994) 3.915 5.789 ( -3.393 -1.959 -11.156) 11.824 6.037 ( 5.299 3.059 -14.422) 15.667 6.189 ( 9.982 5.763 -3.219) 11.967 6.227 ( 6.179 3.567 14.778) 16.410 6.240 ( 3.464 2.000 12.048) 12.695 6.806 ( -6.156 -3.554 -1.011) 7.179 7.003 ( 2.259 1.304 -0.369) 2.634 7.229 ( 2.813 1.624 -1.493) 3.575 7.289 ( 0.388 0.224 -1.058) 1.149 7.474 ( -3.792 -2.189 2.726) 5.157 7.570 ( -3.291 -1.900 -0.739) 3.872 10.671 ( 5.767 3.330 0.801) 6.707 10.710 ( 1.869 1.079 2.241) 3.111 10.786 ( -4.074 -2.352 -3.554) 5.895 11.010 ( 5.146 2.971 -2.343) 6.387 13.750 ( -1.644 -0.949 1.033) 2.161 13.826 ( -0.838 -0.484 0.776) 1.240 13.847 ( -1.906 -1.100 -1.152) 2.484 13.900 ( 0.342 0.197 0.396) 0.559 17.569 ( -0.109 -0.063 2.436) 2.439 17.783 ( -2.391 -1.380 -1.934) 3.370 18.120 ( 1.763 1.018 -0.570) 2.114 18.157 ( 0.682 0.394 -1.701) 1.874 19.633 ( -0.027 -0.015 5.777) 5.777 19.643 ( 0.207 0.119 5.749) 5.754 20.228 ( -0.162 -0.094 -4.497) 4.501 20.238 ( 0.273 0.158 -4.244) 4.255 20.319 ( 1.565 0.904 16.627) 16.725 21.514 ( -0.296 -0.171 -4.573) 4.586 22.332 ( 0.249 0.144 0.218) 0.360 22.352 ( -0.033 -0.019 -0.342) 0.344 28.111 ( -0.152 -0.088 1.880) 1.888 28.146 ( 0.598 0.345 1.203) 1.388 28.319 ( 0.347 0.200 -1.696) 1.743 28.326 ( 0.728 0.421 -1.611) 1.817 32.840 ( 0.006 0.004 0.008) 0.011 32.842 ( 0.017 0.010 -0.006) 0.020 35.811 ( -2.415 -1.394 9.192) 9.605 35.945 ( 1.957 1.130 11.268) 11.493 37.028 ( -8.328 -4.808 -11.289) 14.830 37.419 ( 5.774 3.333 -14.636) 16.083 43.139 ( -5.481 -3.164 9.911) 11.759 43.291 ( 2.211 1.276 10.443) 10.751 44.253 ( -18.751 -10.826 -9.894) 23.805 44.801 ( 1.718 0.992 -22.646) 22.733 45.611 ( 10.664 6.157 1.390) 12.391 46.287 ( 0.225 0.130 -10.312) 10.316 ======================= Grid point 294 (79/85) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -18.317 -10.576 11.311) 23.985 2.628 ( -21.215 -12.248 5.931) 25.204 2.915 ( -2.010 -1.160 -5.869) 6.312 2.992 ( 2.918 1.685 -1.472) 3.677 3.077 ( -6.967 -4.023 7.834) 11.229 3.196 ( -11.439 -6.604 -2.190) 13.389 3.322 ( 12.372 7.143 7.214) 16.004 3.512 ( 0.058 0.033 -5.647) 5.648 3.690 ( -5.004 -2.889 -1.011) 5.866 3.702 ( 3.216 1.857 1.298) 3.934 3.793 ( -7.961 -4.596 2.714) 9.585 4.018 ( 2.847 1.643 7.679) 8.353 4.033 ( 2.227 1.286 5.825) 6.368 4.300 ( -3.270 -1.888 3.037) 4.845 4.422 ( -7.070 -4.082 -11.744) 14.302 4.516 ( 0.288 0.166 7.113) 7.120 4.529 ( -5.404 -3.120 1.386) 6.392 4.711 ( -3.935 -2.272 -4.309) 6.262 4.911 ( -3.298 -1.904 4.242) 5.701 5.101 ( 9.256 5.344 0.409) 10.696 5.321 ( -4.992 -2.882 -1.320) 5.913 5.420 ( -0.440 -0.254 2.667) 2.715 5.421 ( -4.614 -2.664 -0.500) 5.351 5.534 ( -1.723 -0.995 -12.502) 12.659 5.632 ( 0.541 0.312 -1.983) 2.079 5.659 ( 7.207 4.161 6.910) 10.817 5.856 ( 5.821 3.361 -13.309) 14.910 6.181 ( 8.036 4.640 -9.268) 13.115 6.503 ( 1.795 1.036 12.294) 12.467 6.547 ( 5.062 2.923 11.105) 12.550 6.733 ( -3.256 -1.880 -0.159) 3.763 7.022 ( 4.340 2.505 -2.451) 5.578 7.185 ( 0.178 0.103 -3.702) 3.708 7.253 ( 1.921 1.109 -3.521) 4.161 7.496 ( -4.479 -2.586 3.504) 6.247 7.565 ( 0.786 0.454 2.168) 2.350 10.673 ( -3.801 -2.194 -3.396) 5.549 10.762 ( 6.907 3.988 0.081) 7.976 10.771 ( 0.609 0.352 2.822) 2.909 11.039 ( 5.496 3.173 -1.984) 6.649 13.750 ( -1.508 -0.871 1.106) 2.063 13.794 ( -2.077 -1.199 -1.723) 2.953 13.822 ( -1.978 -1.142 0.875) 2.446 13.911 ( 0.350 0.202 0.328) 0.521 17.610 ( -0.178 -0.103 2.511) 2.519 17.715 ( -2.822 -1.629 -2.060) 3.855 18.137 ( 2.059 1.189 -0.318) 2.399 18.146 ( 1.346 0.777 -0.953) 1.823 19.749 ( 0.095 0.055 7.337) 7.337 19.760 ( 0.058 0.034 7.291) 7.292 20.131 ( -0.141 -0.081 -6.248) 6.250 20.151 ( 0.255 0.147 -6.102) 6.109 20.669 ( 3.872 2.235 18.663) 19.191 21.398 ( -0.168 -0.097 -8.535) 8.537 22.339 ( 0.333 0.192 0.179) 0.424 22.346 ( -0.041 -0.023 -0.289) 0.292 28.153 ( 0.341 0.197 2.628) 2.658 28.178 ( 0.240 0.139 1.799) 1.821 28.287 ( 0.355 0.205 -2.477) 2.511 28.303 ( 0.685 0.395 -2.022) 2.171 32.840 ( 0.039 0.023 0.019) 0.049 32.841 ( 0.012 0.007 -0.040) 0.042 35.967 ( -2.195 -1.267 11.949) 12.215 36.202 ( 1.437 0.829 15.699) 15.786 36.709 ( -7.007 -4.046 -13.889) 16.074 37.154 ( 1.009 0.583 -20.205) 20.239 43.228 ( -9.313 -5.377 9.811) 14.557 43.498 ( -0.384 -0.222 10.939) 10.948 43.891 ( -12.349 -7.130 -7.861) 16.283 44.318 ( -8.759 -5.057 -24.649) 26.644 45.779 ( 9.982 5.763 2.930) 11.893 46.118 ( 1.642 0.948 -9.954) 10.133 ======================= Grid point 301 (80/85) ======================= q-point: ( 0.44 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -0.000 -15.045 10.906) 18.582 2.753 ( 0.000 6.797 7.523) 10.139 2.847 ( -0.000 -4.622 5.938) 7.525 3.042 ( -0.000 -11.730 -0.917) 11.766 3.072 ( -0.000 -11.895 -6.647) 13.626 3.298 ( 0.000 7.253 -3.076) 7.878 3.333 ( 0.000 12.034 -4.614) 12.888 3.500 ( -0.000 -22.689 1.762) 22.758 3.796 ( 0.000 -0.170 -0.265) 0.314 3.829 ( -0.000 -5.002 -1.256) 5.157 3.835 ( -0.000 2.625 4.339) 5.071 4.025 ( 0.000 4.446 4.880) 6.602 4.116 ( -0.000 -0.792 0.607) 0.998 4.259 ( -0.000 0.824 6.853) 6.902 4.295 ( 0.000 4.415 6.161) 7.580 4.310 ( 0.000 13.802 0.633) 13.816 4.696 ( 0.000 -4.875 -7.911) 9.292 4.782 ( -0.000 -7.195 5.022) 8.774 4.897 ( 0.000 8.771 -8.000) 11.871 4.917 ( 0.000 3.521 4.282) 5.544 5.379 ( -0.000 -0.932 1.671) 1.913 5.401 ( 0.000 2.077 2.578) 3.311 5.516 ( -0.000 -2.074 -2.747) 3.442 5.520 ( -0.000 0.288 1.027) 1.067 5.741 ( -0.000 -10.863 -3.107) 11.299 5.846 ( 0.000 -1.471 -11.174) 11.271 5.968 ( 0.000 3.513 -13.680) 14.124 6.052 ( 0.000 11.134 -3.978) 11.823 6.172 ( -0.000 0.792 14.853) 14.875 6.206 ( -0.000 4.365 12.941) 13.657 6.926 ( -0.000 -1.920 -1.939) 2.729 6.931 ( -0.000 -5.012 -0.470) 5.034 7.197 ( 0.000 6.358 -0.149) 6.360 7.283 ( -0.000 -1.082 -1.520) 1.866 7.513 ( -0.000 -1.362 1.695) 2.174 7.612 ( -0.000 -5.970 -0.511) 5.991 10.591 ( -0.000 -4.725 1.846) 5.072 10.710 ( 0.000 8.300 1.832) 8.499 10.846 ( -0.000 -2.977 -3.102) 4.299 10.941 ( 0.000 4.966 -3.164) 5.889 13.760 ( -0.000 -4.881 1.184) 5.023 13.841 ( 0.000 3.532 0.756) 3.612 13.873 ( -0.000 -1.045 -0.603) 1.207 13.889 ( -0.000 -0.063 -0.070) 0.094 17.570 ( -0.000 -0.335 2.599) 2.620 17.807 ( 0.000 -1.269 -2.100) 2.454 18.102 ( 0.000 1.274 -0.569) 1.396 18.151 ( 0.000 0.368 -1.854) 1.890 19.634 ( -0.000 -0.241 5.771) 5.776 19.640 ( -0.000 0.312 5.764) 5.773 20.231 ( 0.000 -0.025 -4.466) 4.466 20.234 ( 0.000 0.075 -4.284) 4.284 20.305 ( -0.000 0.453 16.206) 16.212 21.517 ( 0.000 -0.156 -4.626) 4.629 22.330 ( -0.000 0.087 0.236) 0.252 22.352 ( 0.000 0.029 -0.363) 0.364 28.113 ( -0.000 -1.128 1.678) 2.022 28.140 ( 0.000 1.461 1.326) 1.973 28.316 ( 0.000 0.216 -1.564) 1.578 28.318 ( 0.000 0.664 -1.667) 1.794 32.840 ( -0.000 -0.071 0.002) 0.071 32.841 ( -0.000 -0.007 -0.009) 0.011 35.847 ( -0.000 -3.322 9.987) 10.525 35.914 ( -0.000 2.389 10.850) 11.110 37.129 ( -0.000 -10.301 -11.913) 15.749 37.342 ( 0.000 9.271 -13.386) 16.283 43.211 ( -0.000 -2.701 10.619) 10.957 43.246 ( -0.000 -0.974 10.925) 10.969 44.514 ( -0.000 -12.913 -14.399) 19.341 44.714 ( 0.000 1.809 -16.707) 16.805 45.500 ( 0.000 9.750 1.936) 9.940 46.284 ( 0.000 0.660 -11.081) 11.101 ======================= Grid point 303 (81/85) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -17.379 -10.907 10.052) 22.848 2.864 ( 8.419 -14.744 -0.742) 16.994 2.875 ( -1.815 -20.097 -0.290) 20.180 2.960 ( 1.761 0.110 6.035) 6.287 3.077 ( -1.844 5.236 2.387) 6.042 3.214 ( -6.275 5.399 1.352) 8.388 3.392 ( -0.928 10.452 -2.453) 10.776 3.445 ( 8.805 -8.451 -2.169) 12.395 3.722 ( -7.545 4.817 -3.490) 9.608 3.752 ( -0.131 -9.250 -2.152) 9.498 3.956 ( 3.562 3.127 5.215) 7.047 4.029 ( -14.197 -0.297 6.018) 15.423 4.063 ( -6.045 -2.189 1.446) 6.589 4.340 ( -1.796 2.939 0.776) 3.530 4.429 ( 5.839 4.898 -2.724) 8.093 4.468 ( 5.445 1.101 6.448) 8.511 4.552 ( 0.498 -5.522 -2.416) 6.048 4.757 ( -0.748 -3.356 -3.984) 5.263 4.927 ( 3.482 2.287 4.606) 6.210 5.024 ( -2.073 5.202 6.130) 8.303 5.410 ( -1.317 -2.556 2.071) 3.543 5.442 ( -3.929 -4.728 -1.219) 6.267 5.486 ( -1.654 1.138 2.845) 3.482 5.545 ( 2.694 0.633 -0.257) 2.779 5.576 ( -0.860 -4.304 -8.019) 9.142 5.638 ( -0.968 0.731 -6.590) 6.701 5.766 ( 3.228 3.062 -12.088) 12.881 6.034 ( 5.822 9.090 -8.309) 13.622 6.465 ( 1.794 2.364 13.520) 13.842 6.467 ( 2.523 3.466 13.785) 14.436 6.824 ( -5.994 -2.709 -1.907) 6.849 6.934 ( 5.271 -1.376 -3.041) 6.239 7.181 ( -0.009 3.759 -3.424) 5.084 7.214 ( 1.543 -1.300 -4.913) 5.311 7.563 ( -2.111 -0.387 3.893) 4.446 7.589 ( -1.500 -5.266 1.999) 5.829 10.622 ( 4.515 -4.674 2.025) 6.807 10.756 ( -4.326 -0.538 -2.679) 5.117 10.792 ( -0.373 8.010 1.807) 8.219 10.935 ( 4.709 4.250 -3.080) 7.052 13.758 ( 0.077 -4.537 1.494) 4.777 13.838 ( -2.256 -1.411 -1.292) 2.958 13.864 ( -1.511 2.652 0.673) 3.126 13.892 ( 1.386 -0.378 -0.220) 1.454 17.614 ( -0.118 -0.784 2.746) 2.859 17.754 ( -1.148 -1.389 -2.388) 2.992 18.107 ( 0.893 1.590 -0.281) 1.846 18.129 ( 0.471 0.920 -1.236) 1.611 19.748 ( 0.011 -0.159 7.328) 7.329 19.758 ( 0.084 0.242 7.352) 7.356 20.135 ( -0.269 -0.039 -6.226) 6.232 20.145 ( 0.318 0.116 -6.096) 6.105 20.623 ( 1.137 0.882 18.622) 18.677 21.400 ( -0.099 0.120 -8.759) 8.761 22.335 ( 0.137 0.086 0.202) 0.259 22.347 ( -0.019 0.085 -0.310) 0.322 28.146 ( 0.269 -0.639 2.457) 2.553 28.176 ( 0.046 1.158 1.854) 2.186 28.284 ( -0.097 0.408 -2.270) 2.308 28.291 ( 0.557 0.590 -2.132) 2.281 32.840 ( 0.025 -0.060 0.025) 0.070 32.841 ( 0.011 0.005 -0.021) 0.024 36.017 ( -2.392 -3.601 12.957) 13.659 36.162 ( 2.106 1.435 15.104) 15.317 36.819 ( -3.882 -7.693 -14.911) 17.222 37.119 ( 1.840 5.876 -18.230) 19.242 43.361 ( -5.051 -5.589 12.179) 14.320 43.463 ( 2.987 -4.137 12.837) 13.814 44.129 ( -9.978 -8.920 -14.316) 19.598 44.402 ( -0.279 -0.089 -21.093) 21.095 45.628 ( 4.857 7.391 4.524) 9.934 46.093 ( 0.809 2.222 -11.483) 11.724 ======================= Grid point 304 (82/85) ======================= q-point: (-0.33 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -16.865 -7.888 9.788) 21.035 2.664 ( -1.237 -15.834 -7.094) 17.395 2.870 ( -11.820 -7.548 0.995) 14.060 2.978 ( 1.480 -12.317 -1.179) 12.461 3.100 ( -2.138 -0.603 7.841) 8.150 3.291 ( 6.078 -4.993 -4.259) 8.945 3.391 ( -5.392 15.327 -0.740) 16.265 3.425 ( 2.848 6.069 -0.156) 6.706 3.676 ( 1.243 -1.652 0.289) 2.087 3.691 ( 0.918 -0.800 -0.756) 1.433 3.976 ( -14.021 3.596 2.824) 14.747 4.093 ( 6.576 -5.063 4.065) 9.241 4.123 ( 2.678 0.153 7.933) 8.374 4.259 ( -1.994 0.624 -9.845) 10.064 4.382 ( -8.572 -1.985 1.681) 8.958 4.497 ( 2.824 -9.292 -1.864) 9.889 4.615 ( -0.221 0.471 3.912) 3.947 4.671 ( -1.276 0.994 -3.059) 3.460 5.057 ( -3.102 -3.041 10.056) 10.954 5.155 ( -0.330 3.848 7.148) 8.125 5.278 ( -1.669 -4.426 -11.922) 12.826 5.305 ( -2.120 -2.364 -5.994) 6.783 5.455 ( -1.993 -2.891 1.435) 3.793 5.489 ( -4.809 -0.782 -0.481) 4.896 5.563 ( 5.611 1.905 -1.091) 6.025 5.628 ( 3.819 0.858 -5.544) 6.786 5.788 ( 5.183 7.509 8.625) 12.555 5.965 ( 6.099 6.444 -10.474) 13.727 6.671 ( 1.572 -0.376 7.345) 7.521 6.716 ( -1.398 3.308 8.140) 8.897 6.736 ( -1.335 -0.313 -1.127) 1.775 6.899 ( 5.484 0.318 -6.655) 8.630 7.147 ( -1.243 3.672 -2.168) 4.442 7.176 ( 4.457 0.778 -1.468) 4.756 7.571 ( -4.786 -1.227 0.820) 5.009 7.593 ( 0.627 -3.268 1.813) 3.789 10.656 ( -5.524 0.404 -2.811) 6.212 10.686 ( 6.793 -4.584 1.850) 8.401 10.869 ( -1.452 8.178 2.349) 8.631 10.962 ( 6.804 3.271 -2.297) 7.891 13.764 ( -0.527 -3.383 1.308) 3.665 13.777 ( -2.310 -2.015 -1.520) 3.422 13.866 ( -2.747 1.723 0.627) 3.303 13.901 ( 1.765 -0.596 -0.170) 1.870 17.654 ( -0.179 -1.140 2.592) 2.838 17.690 ( -1.907 -1.238 -2.423) 3.323 18.125 ( 1.446 1.599 0.014) 2.156 18.128 ( 1.131 1.431 -0.457) 1.881 19.882 ( 0.137 -0.091 7.816) 7.818 19.893 ( -0.037 0.158 7.834) 7.835 20.013 ( -0.235 0.023 -7.359) 7.363 20.030 ( 0.292 0.063 -7.400) 7.406 20.960 ( 2.351 1.176 16.703) 16.909 21.211 ( -0.075 0.822 -13.052) 13.078 22.340 ( 0.260 0.090 0.184) 0.331 22.342 ( -0.056 0.123 -0.230) 0.267 28.194 ( 0.619 -0.378 2.827) 2.918 28.216 ( -0.087 0.786 1.961) 2.115 28.241 ( -0.115 0.540 -2.623) 2.680 28.262 ( 0.810 0.549 -2.169) 2.380 32.840 ( 0.040 -0.031 0.034) 0.061 32.841 ( -0.016 0.003 -0.049) 0.052 36.214 ( -3.018 -3.510 14.585) 15.302 36.478 ( -3.989 -4.940 -14.290) 15.637 36.488 ( 2.503 0.248 17.661) 17.839 36.806 ( -0.766 2.401 -20.302) 20.458 43.457 ( -11.442 -9.954 9.569) 17.933 43.614 ( -1.510 -16.355 2.428) 16.603 43.857 ( -4.425 3.341 -0.105) 5.546 44.016 ( -4.233 0.309 -15.535) 16.104 45.814 ( 6.286 5.213 6.519) 10.449 45.940 ( 2.189 3.962 -9.320) 10.361 ======================= Grid point 312 (83/85) ======================= q-point: (-0.44 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( -0.000 -15.526 -4.824) 16.258 2.710 ( -0.000 -9.425 6.352) 11.366 2.751 ( -0.000 -15.595 4.306) 16.179 3.133 ( -0.000 4.944 8.647) 9.960 3.181 ( -0.000 -0.220 3.513) 3.519 3.248 ( -0.000 -12.890 -6.707) 14.530 3.278 ( 0.000 0.652 -0.825) 1.051 3.415 ( 0.000 16.679 -3.634) 17.071 3.664 ( -0.000 -4.297 -1.255) 4.476 3.725 ( -0.000 -1.493 -0.926) 1.757 4.023 ( -0.000 -9.584 -1.112) 9.648 4.065 ( -0.000 4.644 6.593) 8.064 4.183 ( 0.000 5.081 -1.946) 5.441 4.270 ( 0.000 3.788 -6.437) 7.469 4.421 ( -0.000 -8.673 -0.507) 8.688 4.539 ( 0.000 0.228 3.321) 3.329 4.539 ( 0.000 -0.338 4.685) 4.698 4.686 ( 0.000 0.041 -2.937) 2.937 5.069 ( -0.000 -0.595 11.181) 11.197 5.190 ( -0.000 2.761 8.372) 8.815 5.310 ( 0.000 -1.077 -11.100) 11.152 5.314 ( 0.000 -7.565 -12.348) 14.481 5.477 ( -0.000 -3.611 2.314) 4.289 5.495 ( -0.000 -2.145 -0.969) 2.354 5.541 ( -0.000 -0.229 1.301) 1.321 5.613 ( 0.000 3.255 -5.903) 6.741 5.727 ( 0.000 7.846 9.235) 12.118 5.897 ( 0.000 9.339 -10.108) 13.762 6.650 ( -0.000 0.332 7.852) 7.859 6.710 ( -0.000 3.361 11.361) 11.848 6.804 ( 0.000 -1.727 -3.752) 4.130 6.813 ( 0.000 1.483 -5.773) 5.961 7.123 ( -0.000 -1.744 -2.087) 2.720 7.162 ( 0.000 4.890 -1.705) 5.179 7.595 ( -0.000 -5.571 1.026) 5.665 7.618 ( -0.000 -0.524 1.148) 1.262 10.617 ( -0.000 -4.830 2.653) 5.511 10.744 ( 0.000 1.956 -2.030) 2.819 10.848 ( 0.000 3.244 -0.825) 3.348 10.895 ( 0.000 8.322 -0.362) 8.330 13.762 ( -0.000 -4.360 1.806) 4.719 13.821 ( -0.000 -1.546 -1.415) 2.096 13.870 ( -0.000 -1.076 -0.658) 1.261 13.894 ( 0.000 2.115 0.418) 2.156 17.656 ( -0.000 -1.589 2.721) 3.151 17.709 ( 0.000 -1.114 -2.590) 2.819 18.111 ( 0.000 1.780 0.069) 1.782 18.117 ( 0.000 1.588 -0.604) 1.699 19.880 ( -0.000 -0.219 7.790) 7.793 19.894 ( -0.000 0.295 7.889) 7.894 20.017 ( 0.000 -0.003 -7.412) 7.412 20.026 ( 0.000 0.106 -7.335) 7.335 20.939 ( -0.000 0.673 17.112) 17.125 21.212 ( 0.000 1.126 -13.133) 13.181 22.338 ( -0.000 0.040 0.199) 0.203 22.343 ( 0.000 0.193 -0.233) 0.302 28.188 ( -0.000 -0.314 2.835) 2.853 28.217 ( -0.000 0.962 2.086) 2.297 28.246 ( 0.000 0.631 -2.749) 2.820 28.250 ( 0.000 0.524 -2.218) 2.279 32.840 ( -0.000 -0.047 0.048) 0.067 32.841 ( 0.000 0.016 -0.024) 0.029 36.253 ( -0.000 -5.593 15.190) 16.187 36.451 ( -0.000 1.311 18.223) 18.271 36.522 ( 0.000 -6.834 -15.929) 17.333 36.810 ( 0.000 4.946 -19.693) 20.305 43.553 ( -0.000 -13.088 10.418) 16.728 43.655 ( -0.000 -10.218 14.955) 18.112 43.868 ( 0.000 -4.784 -13.184) 14.025 44.080 ( 0.000 3.242 -17.152) 17.455 45.750 ( 0.000 5.843 7.626) 9.607 45.917 ( 0.000 5.204 -9.972) 11.248 ======================= Grid point 392 (84/85) ======================= q-point: ( 0.44 -0.56 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( 0.000 -0.000 9.571) 9.571 2.791 ( 0.000 -0.000 9.571) 9.571 2.940 ( -0.000 0.000 2.986) 2.986 3.026 ( 0.000 -0.000 -3.309) 3.309 3.141 ( 0.000 0.000 -4.830) 4.830 3.141 ( 0.000 0.000 -4.830) 4.830 3.203 ( -0.000 0.000 2.956) 2.956 3.659 ( 0.000 -0.000 -8.231) 8.231 3.787 ( 0.000 -0.000 2.236) 2.236 3.787 ( 0.000 -0.000 2.236) 2.236 3.954 ( -0.000 -0.000 -0.709) 0.709 3.954 ( 0.000 0.000 -0.709) 0.709 4.204 ( -0.000 0.000 2.391) 2.391 4.239 ( -0.000 0.000 1.488) 1.488 4.385 ( -0.000 -0.000 7.416) 7.416 4.385 ( -0.000 0.000 7.416) 7.416 4.683 ( 0.000 0.000 -4.561) 4.561 4.683 ( 0.000 0.000 -4.561) 4.561 4.948 ( -0.000 -0.000 6.842) 6.842 4.948 ( -0.000 0.000 6.842) 6.842 5.450 ( -0.000 0.000 4.891) 4.891 5.450 ( -0.000 0.000 4.891) 4.891 5.510 ( -0.000 0.000 0.377) 0.377 5.538 ( -0.000 0.000 0.752) 0.752 5.631 ( 0.000 -0.000 -14.620) 14.620 5.631 ( 0.000 -0.000 -14.620) 14.620 5.824 ( 0.000 0.000 -6.822) 6.822 5.824 ( 0.000 0.000 -6.822) 6.822 6.432 ( -0.000 0.000 14.228) 14.228 6.432 ( -0.000 0.000 14.228) 14.228 6.906 ( 0.000 -0.000 -3.555) 3.555 6.906 ( 0.000 0.000 -3.555) 3.555 7.130 ( 0.000 -0.000 -2.616) 2.616 7.223 ( 0.000 -0.000 -5.315) 5.315 7.581 ( -0.000 0.000 4.136) 4.136 7.646 ( -0.000 0.000 0.888) 0.888 10.677 ( -0.000 -0.000 2.416) 2.416 10.677 ( 0.000 -0.000 2.416) 2.416 10.832 ( 0.000 0.000 -3.281) 3.281 10.832 ( 0.000 0.000 -3.281) 3.281 13.823 ( -0.000 -0.000 1.098) 1.098 13.823 ( 0.000 -0.000 1.098) 1.098 13.875 ( -0.000 0.000 -0.699) 0.699 13.875 ( 0.000 0.000 -0.699) 0.699 17.621 ( -0.000 0.000 2.930) 2.930 17.772 ( 0.000 -0.000 -2.608) 2.608 18.089 ( 0.000 -0.000 -0.175) 0.175 18.119 ( 0.000 -0.000 -1.442) 1.442 19.753 ( -0.000 0.000 7.345) 7.345 19.753 ( -0.000 0.000 7.345) 7.345 20.140 ( 0.000 -0.000 -6.160) 6.160 20.140 ( 0.000 -0.000 -6.160) 6.160 20.611 ( -0.000 0.000 18.603) 18.603 21.400 ( 0.000 -0.000 -8.999) 8.999 22.333 ( -0.000 0.000 0.218) 0.218 22.346 ( 0.000 -0.000 -0.331) 0.331 28.157 ( -0.000 0.000 2.123) 2.123 28.157 ( -0.000 0.000 2.123) 2.123 28.282 ( 0.000 -0.000 -2.147) 2.147 28.282 ( 0.000 -0.000 -2.147) 2.147 32.840 ( -0.000 0.000 0.006) 0.006 32.841 ( 0.000 -0.000 -0.024) 0.024 36.099 ( -0.000 0.000 14.234) 14.234 36.099 ( -0.000 0.000 14.234) 14.234 36.982 ( 0.000 -0.000 -16.443) 16.443 36.982 ( 0.000 -0.000 -16.443) 16.443 43.453 ( -0.000 0.000 13.590) 13.590 43.453 ( -0.000 0.000 13.590) 13.590 44.337 ( 0.000 -0.000 -18.650) 18.650 44.337 ( 0.000 -0.000 -18.650) 18.650 45.532 ( -0.000 0.000 6.579) 6.579 46.069 ( 0.000 -0.000 -12.507) 12.507 ======================= Grid point 395 (85/85) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( -18.019 -10.403 7.186) 22.013 2.920 ( -4.612 -2.663 -2.505) 5.885 2.936 ( -7.965 -4.598 -5.655) 10.796 3.064 ( 6.819 3.937 -0.156) 7.876 3.093 ( 11.589 6.691 5.213) 14.361 3.155 ( 1.216 0.702 5.591) 5.764 3.312 ( 2.215 1.279 2.180) 3.361 3.456 ( -4.739 -2.736 -10.010) 11.408 3.704 ( -9.741 -5.624 3.415) 11.755 3.794 ( -6.665 -3.848 -3.363) 8.399 3.967 ( 8.560 4.942 4.076) 10.692 4.020 ( 5.570 3.216 -1.733) 6.661 4.201 ( -4.530 -2.616 3.114) 6.088 4.232 ( -2.147 -1.240 -3.141) 4.002 4.472 ( -3.196 -1.845 4.577) 5.879 4.559 ( 4.558 2.632 5.731) 7.781 4.572 ( -0.796 -0.460 -2.638) 2.793 4.641 ( 1.859 1.073 -5.603) 6.000 5.100 ( -0.094 -0.054 11.843) 11.843 5.133 ( -0.229 -0.132 11.506) 11.509 5.330 ( -2.133 -1.232 -14.706) 14.910 5.369 ( -0.848 -0.489 -12.679) 12.716 5.510 ( -1.625 -0.938 3.948) 4.371 5.524 ( -2.434 -1.405 0.183) 2.817 5.535 ( -0.910 -0.526 0.659) 1.240 5.628 ( -3.332 -1.924 -6.041) 7.162 5.640 ( 6.286 3.629 8.127) 10.897 5.796 ( 8.446 4.876 -9.095) 13.336 6.657 ( 0.899 0.519 10.447) 10.499 6.668 ( 1.226 0.708 10.975) 11.066 6.785 ( -3.000 -1.732 -5.683) 6.656 6.843 ( 2.834 1.636 -7.394) 8.086 7.111 ( 1.077 0.622 -0.680) 1.417 7.140 ( 0.851 0.491 -3.358) 3.499 7.627 ( -1.905 -1.100 2.016) 2.984 7.644 ( -1.926 -1.112 0.333) 2.248 10.695 ( -0.533 -0.308 2.387) 2.465 10.722 ( -4.290 -2.477 -3.048) 5.817 10.770 ( 3.378 1.951 2.970) 4.903 10.841 ( 6.123 3.535 -2.977) 7.672 13.817 ( -1.957 -1.130 1.305) 2.610 13.832 ( -2.745 -1.585 -1.318) 3.433 13.859 ( 0.554 0.320 0.911) 1.113 13.882 ( 1.659 0.958 -0.641) 2.020 17.669 ( -0.480 -0.277 2.910) 2.962 17.718 ( -0.850 -0.491 -2.789) 2.956 18.095 ( 0.881 0.509 0.225) 1.042 18.104 ( 0.694 0.401 -0.762) 1.106 19.884 ( -0.164 -0.095 7.836) 7.838 19.890 ( 0.230 0.133 7.844) 7.849 20.017 ( -0.279 -0.161 -7.381) 7.388 20.024 ( 0.329 0.190 -7.379) 7.389 20.933 ( 0.679 0.392 17.254) 17.272 21.204 ( 0.190 0.109 -13.556) 13.558 22.337 ( 0.086 0.050 0.208) 0.231 22.341 ( 0.032 0.018 -0.253) 0.255 28.195 ( -0.046 -0.027 2.632) 2.633 28.204 ( 0.470 0.271 2.313) 2.376 28.239 ( -0.141 -0.081 -2.607) 2.612 28.247 ( 0.636 0.367 -2.335) 2.447 32.840 ( 0.004 0.003 0.022) 0.023 32.841 ( 0.002 0.001 -0.029) 0.029 36.311 ( -5.206 -3.006 16.025) 17.116 36.428 ( 4.128 2.383 17.702) 18.332 36.604 ( -6.143 -3.546 -16.882) 18.312 36.744 ( 4.369 2.522 -18.776) 19.442 43.653 ( -6.529 -3.769 15.068) 16.849 43.738 ( 0.991 0.572 16.192) 16.232 43.937 ( -7.411 -4.279 -16.031) 18.172 44.042 ( 0.147 0.085 -19.233) 19.234 45.697 ( 3.862 2.230 8.840) 9.901 45.871 ( 2.234 1.290 -11.172) 11.466 =================== 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 3/52488 10.0 822.509 822.509 461.054 0.000 -0.000 0.000 3/52488 20.0 83.694 83.694 56.264 0.000 -0.000 0.000 3/52488 30.0 24.764 24.764 17.267 0.000 -0.000 0.000 3/52488 40.0 12.565 12.565 8.723 0.000 -0.000 0.000 3/52488 50.0 8.063 8.063 5.564 0.000 -0.000 0.000 3/52488 60.0 5.865 5.865 4.045 0.000 -0.000 0.000 3/52488 70.0 4.599 4.599 3.186 0.000 -0.000 0.000 3/52488 80.0 3.787 3.787 2.640 0.000 -0.000 0.000 3/52488 90.0 3.225 3.225 2.264 0.000 -0.000 0.000 3/52488 100.0 2.814 2.814 1.988 0.000 -0.000 0.000 3/52488 110.0 2.499 2.499 1.776 0.000 -0.000 0.000 3/52488 120.0 2.251 2.251 1.609 0.000 -0.000 0.000 3/52488 130.0 2.050 2.050 1.473 0.000 -0.000 0.000 3/52488 140.0 1.884 1.884 1.362 0.000 -0.000 0.000 3/52488 150.0 1.744 1.744 1.268 0.000 -0.000 0.000 3/52488 160.0 1.624 1.624 1.189 0.000 -0.000 0.000 3/52488 170.0 1.521 1.521 1.121 0.000 -0.000 0.000 3/52488 180.0 1.431 1.431 1.062 0.000 -0.000 0.000 3/52488 190.0 1.351 1.351 1.012 0.000 -0.000 0.000 3/52488 200.0 1.281 1.281 0.967 0.000 -0.000 0.000 3/52488 210.0 1.218 1.218 0.928 0.000 -0.000 0.000 3/52488 220.0 1.161 1.161 0.894 0.000 -0.000 0.000 3/52488 230.0 1.110 1.110 0.863 0.000 -0.000 0.000 3/52488 240.0 1.064 1.064 0.836 0.000 -0.000 0.000 3/52488 250.0 1.021 1.021 0.811 0.000 -0.000 0.000 3/52488 260.0 0.983 0.983 0.789 0.000 -0.000 0.000 3/52488 270.0 0.947 0.947 0.769 0.000 -0.000 0.000 3/52488 280.0 0.914 0.914 0.752 0.000 -0.000 0.000 3/52488 290.0 0.884 0.884 0.735 0.000 -0.000 0.000 3/52488 300.0 0.855 0.855 0.720 0.000 -0.000 0.000 3/52488 310.0 0.829 0.829 0.707 0.000 -0.000 0.000 3/52488 320.0 0.805 0.805 0.695 0.000 -0.000 0.000 3/52488 330.0 0.782 0.782 0.683 0.000 -0.000 0.000 3/52488 340.0 0.761 0.761 0.673 0.000 -0.000 0.000 3/52488 350.0 0.741 0.741 0.663 0.000 -0.000 0.000 3/52488 360.0 0.722 0.722 0.655 0.000 -0.000 0.000 3/52488 370.0 0.704 0.704 0.646 0.000 -0.000 0.000 3/52488 380.0 0.688 0.688 0.639 0.000 -0.000 0.000 3/52488 390.0 0.672 0.672 0.632 0.000 -0.000 0.000 3/52488 400.0 0.657 0.657 0.625 0.000 -0.000 0.000 3/52488 410.0 0.643 0.643 0.619 0.000 -0.000 0.000 3/52488 420.0 0.629 0.629 0.613 0.000 -0.000 0.000 3/52488 430.0 0.617 0.617 0.607 0.000 -0.000 0.000 3/52488 440.0 0.605 0.605 0.602 0.000 -0.000 0.000 3/52488 450.0 0.593 0.593 0.597 0.000 -0.000 0.000 3/52488 460.0 0.582 0.582 0.593 0.000 -0.000 0.000 3/52488 470.0 0.572 0.572 0.588 0.000 -0.000 0.000 3/52488 480.0 0.562 0.562 0.584 0.000 -0.000 0.000 3/52488 490.0 0.552 0.552 0.580 0.000 -0.000 0.000 3/52488 500.0 0.543 0.543 0.576 0.000 -0.000 0.000 3/52488 510.0 0.534 0.534 0.573 0.000 -0.000 0.000 3/52488 520.0 0.526 0.526 0.569 0.000 -0.000 0.000 3/52488 530.0 0.517 0.517 0.565 0.000 -0.000 0.000 3/52488 540.0 0.510 0.510 0.562 0.000 -0.000 0.000 3/52488 550.0 0.502 0.502 0.559 0.000 -0.000 0.000 3/52488 560.0 0.495 0.495 0.556 0.000 -0.000 0.000 3/52488 570.0 0.488 0.488 0.553 0.000 -0.000 0.000 3/52488 580.0 0.481 0.481 0.550 0.000 -0.000 0.000 3/52488 590.0 0.475 0.475 0.547 0.000 -0.000 0.000 3/52488 600.0 0.468 0.468 0.544 0.000 -0.000 0.000 3/52488 610.0 0.462 0.462 0.541 0.000 -0.000 0.000 3/52488 620.0 0.456 0.456 0.538 0.000 -0.000 0.000 3/52488 630.0 0.451 0.451 0.536 0.000 -0.000 0.000 3/52488 640.0 0.445 0.445 0.533 0.000 -0.000 0.000 3/52488 650.0 0.440 0.440 0.531 0.000 -0.000 0.000 3/52488 660.0 0.434 0.434 0.528 0.000 -0.000 0.000 3/52488 670.0 0.429 0.429 0.526 0.000 -0.000 0.000 3/52488 680.0 0.424 0.424 0.523 0.000 -0.000 0.000 3/52488 690.0 0.420 0.420 0.521 0.000 -0.000 0.000 3/52488 700.0 0.415 0.415 0.518 0.000 -0.000 0.000 3/52488 710.0 0.410 0.410 0.516 0.000 -0.000 0.000 3/52488 720.0 0.406 0.406 0.513 0.000 -0.000 0.000 3/52488 730.0 0.402 0.402 0.511 0.000 -0.000 0.000 3/52488 740.0 0.398 0.398 0.509 0.000 -0.000 0.000 3/52488 750.0 0.394 0.394 0.507 0.000 -0.000 0.000 3/52488 760.0 0.390 0.390 0.504 0.000 -0.000 0.000 3/52488 770.0 0.386 0.386 0.502 0.000 -0.000 0.000 3/52488 780.0 0.382 0.382 0.500 0.000 -0.000 0.000 3/52488 790.0 0.378 0.378 0.498 0.000 -0.000 0.000 3/52488 800.0 0.374 0.374 0.496 0.000 -0.000 0.000 3/52488 810.0 0.371 0.371 0.493 0.000 -0.000 0.000 3/52488 820.0 0.367 0.367 0.491 0.000 -0.000 0.000 3/52488 830.0 0.364 0.364 0.489 0.000 -0.000 0.000 3/52488 840.0 0.361 0.361 0.487 0.000 -0.000 0.000 3/52488 850.0 0.358 0.358 0.485 0.000 -0.000 0.000 3/52488 860.0 0.354 0.354 0.483 0.000 -0.000 0.000 3/52488 870.0 0.351 0.351 0.481 0.000 -0.000 0.000 3/52488 880.0 0.348 0.348 0.479 0.000 -0.000 0.000 3/52488 890.0 0.345 0.345 0.477 0.000 -0.000 0.000 3/52488 900.0 0.342 0.342 0.475 0.000 -0.000 0.000 3/52488 910.0 0.339 0.339 0.473 0.000 -0.000 0.000 3/52488 920.0 0.337 0.337 0.471 0.000 -0.000 0.000 3/52488 930.0 0.334 0.334 0.469 0.000 -0.000 0.000 3/52488 940.0 0.331 0.331 0.467 0.000 -0.000 0.000 3/52488 950.0 0.328 0.328 0.465 0.000 -0.000 0.000 3/52488 960.0 0.326 0.326 0.463 0.000 -0.000 0.000 3/52488 970.0 0.323 0.323 0.461 0.000 -0.000 0.000 3/52488 980.0 0.321 0.321 0.459 0.000 -0.000 0.000 3/52488 990.0 0.318 0.318 0.457 0.000 -0.000 0.000 3/52488 1000.0 0.316 0.316 0.456 0.000 -0.000 0.000 3/52488 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:54:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|