----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:13:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.539009510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.376752700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.878590880000001 Atomic positions (fractional): *1 Te 0.47443194314033 0.25000000000000 0.28391718182570 127.600 2 Te 0.52556805685967 0.75000000000000 0.71608281817430 127.600 3 Te 0.97443194314033 0.25000000000000 0.21608281817430 127.600 4 Te 0.02556805685967 0.75000000000000 0.78391718182570 127.600 *5 Te 0.37201171227428 0.25000000000000 0.52730188041110 127.600 6 Te 0.62798828772572 0.75000000000000 0.47269811958890 127.600 7 Te 0.87201171227428 0.25000000000000 0.97269811958890 127.600 8 Te 0.12798828772572 0.75000000000000 0.02730188041110 127.600 *9 Te 0.29348173941295 0.25000000000000 0.84086364581461 127.600 10 Te 0.70651826058705 0.75000000000000 0.15913635418539 127.600 11 Te 0.79348173941295 0.25000000000000 0.65913635418539 127.600 12 Te 0.20651826058705 0.75000000000000 0.34086364581461 127.600 *13 Te 0.41145322864311 0.75000000000000 0.07693008602563 127.600 14 Te 0.58854677135689 0.25000000000000 0.92306991397437 127.600 15 Te 0.91145322864311 0.75000000000000 0.42306991397437 127.600 16 Te 0.08854677135689 0.25000000000000 0.57693008602563 127.600 *17 Ba 0.25910878264213 0.75000000000000 0.66933281242553 137.327 18 Ba 0.74089121735787 0.25000000000000 0.33066718757447 137.327 19 Ba 0.75910878264213 0.75000000000000 0.83066718757447 137.327 20 Ba 0.24089121735787 0.25000000000000 0.16933281242553 137.327 *21 Tm 0.07916038819999 0.25000000000000 0.90369799472928 168.934 22 Tm 0.92083961180001 0.75000000000000 0.09630200527072 168.934 23 Tm 0.57916038819999 0.25000000000000 0.59630200527072 168.934 24 Tm 0.42083961180001 0.75000000000000 0.40369799472928 168.934 *25 Tm 0.93926513537614 0.75000000000000 0.60948211396285 168.934 26 Tm 0.06073486462386 0.25000000000000 0.39051788603715 168.934 27 Tm 0.43926513537614 0.75000000000000 0.89051788603715 168.934 28 Tm 0.56073486462386 0.25000000000000 0.10948211396285 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.539009510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.376752700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.878590880000001 Atomic positions (fractional): *1 Te 0.47443194314033 0.25000000000000 0.28391718182570 127.600 > 1 2 Te 0.52556805685967 0.75000000000000 0.71608281817430 127.600 > 2 3 Te 0.97443194314033 0.25000000000000 0.21608281817430 127.600 > 3 4 Te 0.02556805685967 0.75000000000000 0.78391718182570 127.600 > 4 *5 Te 0.37201171227428 0.25000000000000 0.52730188041110 127.600 > 5 6 Te 0.62798828772572 0.75000000000000 0.47269811958890 127.600 > 6 7 Te 0.87201171227428 0.25000000000000 0.97269811958890 127.600 > 7 8 Te 0.12798828772572 0.75000000000000 0.02730188041110 127.600 > 8 *9 Te 0.29348173941295 0.25000000000000 0.84086364581461 127.600 > 9 10 Te 0.70651826058705 0.75000000000000 0.15913635418539 127.600 > 10 11 Te 0.79348173941295 0.25000000000000 0.65913635418539 127.600 > 11 12 Te 0.20651826058705 0.75000000000000 0.34086364581461 127.600 > 12 *13 Te 0.41145322864311 0.75000000000000 0.07693008602563 127.600 > 13 14 Te 0.58854677135689 0.25000000000000 0.92306991397437 127.600 > 14 15 Te 0.91145322864311 0.75000000000000 0.42306991397437 127.600 > 15 16 Te 0.08854677135689 0.25000000000000 0.57693008602563 127.600 > 16 *17 Ba 0.25910878264213 0.75000000000000 0.66933281242553 137.327 > 17 18 Ba 0.74089121735787 0.25000000000000 0.33066718757447 137.327 > 18 19 Ba 0.75910878264213 0.75000000000000 0.83066718757447 137.327 > 19 20 Ba 0.24089121735787 0.25000000000000 0.16933281242553 137.327 > 20 *21 Tm 0.07916038819999 0.25000000000000 0.90369799472928 168.934 > 21 22 Tm 0.92083961180001 0.75000000000000 0.09630200527072 168.934 > 22 23 Tm 0.57916038819999 0.25000000000000 0.59630200527072 168.934 > 23 24 Tm 0.42083961180001 0.75000000000000 0.40369799472928 168.934 > 24 *25 Tm 0.93926513537614 0.75000000000000 0.60948211396285 168.934 > 25 26 Tm 0.06073486462386 0.25000000000000 0.39051788603715 168.934 > 26 27 Tm 0.43926513537614 0.75000000000000 0.89051788603715 168.934 > 27 28 Tm 0.56073486462386 0.25000000000000 0.10948211396285 168.934 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.539009510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.507010800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.878590880000001 Atomic positions (fractional): *1 Te 0.47443194314033 0.06250000000000 0.28391718182570 127.600 > 1 2 Te 0.47443194314033 0.31250000000000 0.28391718182570 127.600 > 1 3 Te 0.47443194314033 0.56250000000000 0.28391718182570 127.600 > 1 4 Te 0.47443194314033 0.81250000000000 0.28391718182570 127.600 > 1 5 Te 0.52556805685967 0.18750000000000 0.71608281817430 127.600 > 2 6 Te 0.52556805685967 0.43750000000000 0.71608281817430 127.600 > 2 7 Te 0.52556805685967 0.68750000000000 0.71608281817430 127.600 > 2 8 Te 0.52556805685967 0.93750000000000 0.71608281817430 127.600 > 2 9 Te 0.97443194314033 0.06250000000000 0.21608281817430 127.600 > 3 10 Te 0.97443194314033 0.31250000000000 0.21608281817430 127.600 > 3 11 Te 0.97443194314033 0.56250000000000 0.21608281817430 127.600 > 3 12 Te 0.97443194314033 0.81250000000000 0.21608281817430 127.600 > 3 13 Te 0.02556805685967 0.18750000000000 0.78391718182570 127.600 > 4 14 Te 0.02556805685967 0.43750000000000 0.78391718182570 127.600 > 4 15 Te 0.02556805685967 0.68750000000000 0.78391718182570 127.600 > 4 16 Te 0.02556805685967 0.93750000000000 0.78391718182570 127.600 > 4 *17 Te 0.37201171227428 0.06250000000000 0.52730188041110 127.600 > 5 18 Te 0.37201171227428 0.31250000000000 0.52730188041110 127.600 > 5 19 Te 0.37201171227428 0.56250000000000 0.52730188041110 127.600 > 5 20 Te 0.37201171227428 0.81250000000000 0.52730188041110 127.600 > 5 21 Te 0.62798828772572 0.18750000000000 0.47269811958890 127.600 > 6 22 Te 0.62798828772572 0.43750000000000 0.47269811958890 127.600 > 6 23 Te 0.62798828772572 0.68750000000000 0.47269811958890 127.600 > 6 24 Te 0.62798828772572 0.93750000000000 0.47269811958890 127.600 > 6 25 Te 0.87201171227428 0.06250000000000 0.97269811958890 127.600 > 7 26 Te 0.87201171227428 0.31250000000000 0.97269811958890 127.600 > 7 27 Te 0.87201171227428 0.56250000000000 0.97269811958890 127.600 > 7 28 Te 0.87201171227428 0.81250000000000 0.97269811958890 127.600 > 7 29 Te 0.12798828772572 0.18750000000000 0.02730188041110 127.600 > 8 30 Te 0.12798828772572 0.43750000000000 0.02730188041110 127.600 > 8 31 Te 0.12798828772572 0.68750000000000 0.02730188041110 127.600 > 8 32 Te 0.12798828772572 0.93750000000000 0.02730188041110 127.600 > 8 *33 Te 0.29348173941295 0.06250000000000 0.84086364581461 127.600 > 9 34 Te 0.29348173941295 0.31250000000000 0.84086364581461 127.600 > 9 35 Te 0.29348173941295 0.56250000000000 0.84086364581461 127.600 > 9 36 Te 0.29348173941295 0.81250000000000 0.84086364581461 127.600 > 9 37 Te 0.70651826058705 0.18750000000000 0.15913635418539 127.600 > 10 38 Te 0.70651826058705 0.43750000000000 0.15913635418539 127.600 > 10 39 Te 0.70651826058705 0.68750000000000 0.15913635418539 127.600 > 10 40 Te 0.70651826058705 0.93750000000000 0.15913635418539 127.600 > 10 41 Te 0.79348173941295 0.06250000000000 0.65913635418539 127.600 > 11 42 Te 0.79348173941295 0.31250000000000 0.65913635418539 127.600 > 11 43 Te 0.79348173941295 0.56250000000000 0.65913635418539 127.600 > 11 44 Te 0.79348173941295 0.81250000000000 0.65913635418539 127.600 > 11 45 Te 0.20651826058705 0.18750000000000 0.34086364581461 127.600 > 12 46 Te 0.20651826058705 0.43750000000000 0.34086364581461 127.600 > 12 47 Te 0.20651826058705 0.68750000000000 0.34086364581461 127.600 > 12 48 Te 0.20651826058705 0.93750000000000 0.34086364581461 127.600 > 12 *49 Te 0.41145322864311 0.18750000000000 0.07693008602563 127.600 > 13 50 Te 0.41145322864311 0.43750000000000 0.07693008602563 127.600 > 13 51 Te 0.41145322864311 0.68750000000000 0.07693008602563 127.600 > 13 52 Te 0.41145322864311 0.93750000000000 0.07693008602563 127.600 > 13 53 Te 0.58854677135689 0.06250000000000 0.92306991397437 127.600 > 14 54 Te 0.58854677135689 0.31250000000000 0.92306991397437 127.600 > 14 55 Te 0.58854677135689 0.56250000000000 0.92306991397437 127.600 > 14 56 Te 0.58854677135689 0.81250000000000 0.92306991397437 127.600 > 14 57 Te 0.91145322864311 0.18750000000000 0.42306991397437 127.600 > 15 58 Te 0.91145322864311 0.43750000000000 0.42306991397437 127.600 > 15 59 Te 0.91145322864311 0.68750000000000 0.42306991397437 127.600 > 15 60 Te 0.91145322864311 0.93750000000000 0.42306991397437 127.600 > 15 61 Te 0.08854677135689 0.06250000000000 0.57693008602563 127.600 > 16 62 Te 0.08854677135689 0.31250000000000 0.57693008602563 127.600 > 16 63 Te 0.08854677135689 0.56250000000000 0.57693008602563 127.600 > 16 64 Te 0.08854677135689 0.81250000000000 0.57693008602563 127.600 > 16 *65 Ba 0.25910878264213 0.18750000000000 0.66933281242553 137.327 > 17 66 Ba 0.25910878264213 0.43750000000000 0.66933281242553 137.327 > 17 67 Ba 0.25910878264213 0.68750000000000 0.66933281242553 137.327 > 17 68 Ba 0.25910878264213 0.93750000000000 0.66933281242553 137.327 > 17 69 Ba 0.74089121735787 0.06250000000000 0.33066718757447 137.327 > 18 70 Ba 0.74089121735787 0.31250000000000 0.33066718757447 137.327 > 18 71 Ba 0.74089121735787 0.56250000000000 0.33066718757447 137.327 > 18 72 Ba 0.74089121735787 0.81250000000000 0.33066718757447 137.327 > 18 73 Ba 0.75910878264213 0.18750000000000 0.83066718757447 137.327 > 19 74 Ba 0.75910878264213 0.43750000000000 0.83066718757447 137.327 > 19 75 Ba 0.75910878264213 0.68750000000000 0.83066718757447 137.327 > 19 76 Ba 0.75910878264213 0.93750000000000 0.83066718757447 137.327 > 19 77 Ba 0.24089121735787 0.06250000000000 0.16933281242553 137.327 > 20 78 Ba 0.24089121735787 0.31250000000000 0.16933281242553 137.327 > 20 79 Ba 0.24089121735787 0.56250000000000 0.16933281242553 137.327 > 20 80 Ba 0.24089121735787 0.81250000000000 0.16933281242553 137.327 > 20 *81 Tm 0.07916038819999 0.06250000000000 0.90369799472928 168.934 > 21 82 Tm 0.07916038819999 0.31250000000000 0.90369799472928 168.934 > 21 83 Tm 0.07916038819999 0.56250000000000 0.90369799472928 168.934 > 21 84 Tm 0.07916038819999 0.81250000000000 0.90369799472928 168.934 > 21 85 Tm 0.92083961180001 0.18750000000000 0.09630200527072 168.934 > 22 86 Tm 0.92083961180001 0.43750000000000 0.09630200527072 168.934 > 22 87 Tm 0.92083961180001 0.68750000000000 0.09630200527072 168.934 > 22 88 Tm 0.92083961180001 0.93750000000000 0.09630200527072 168.934 > 22 89 Tm 0.57916038819999 0.06250000000000 0.59630200527072 168.934 > 23 90 Tm 0.57916038819999 0.31250000000000 0.59630200527072 168.934 > 23 91 Tm 0.57916038819999 0.56250000000000 0.59630200527072 168.934 > 23 92 Tm 0.57916038819999 0.81250000000000 0.59630200527072 168.934 > 23 93 Tm 0.42083961180001 0.18750000000000 0.40369799472928 168.934 > 24 94 Tm 0.42083961180001 0.43750000000000 0.40369799472928 168.934 > 24 95 Tm 0.42083961180001 0.68750000000000 0.40369799472928 168.934 > 24 96 Tm 0.42083961180001 0.93750000000000 0.40369799472928 168.934 > 24 *97 Tm 0.93926513537614 0.18750000000000 0.60948211396285 168.934 > 25 98 Tm 0.93926513537614 0.43750000000000 0.60948211396285 168.934 > 25 99 Tm 0.93926513537614 0.68750000000000 0.60948211396285 168.934 > 25 100 Tm 0.93926513537614 0.93750000000000 0.60948211396285 168.934 > 25 101 Tm 0.06073486462386 0.06250000000000 0.39051788603715 168.934 > 26 102 Tm 0.06073486462386 0.31250000000000 0.39051788603715 168.934 > 26 103 Tm 0.06073486462386 0.56250000000000 0.39051788603715 168.934 > 26 104 Tm 0.06073486462386 0.81250000000000 0.39051788603715 168.934 > 26 105 Tm 0.43926513537614 0.18750000000000 0.89051788603715 168.934 > 27 106 Tm 0.43926513537614 0.43750000000000 0.89051788603715 168.934 > 27 107 Tm 0.43926513537614 0.68750000000000 0.89051788603715 168.934 > 27 108 Tm 0.43926513537614 0.93750000000000 0.89051788603715 168.934 > 27 109 Tm 0.56073486462386 0.06250000000000 0.10948211396285 168.934 > 28 110 Tm 0.56073486462386 0.31250000000000 0.10948211396285 168.934 > 28 111 Tm 0.56073486462386 0.56250000000000 0.10948211396285 168.934 > 28 112 Tm 0.56073486462386 0.81250000000000 0.10948211396285 168.934 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5833628 0.0000000 0.0000000 0.0000000 10.6450334 0.0000000 0.0000000 0.0000000 9.7805185 -------------------------- Born effective charges -------------------------- 1 Te -1.9709926 0.0000000 0.5628402 0.0000000 -2.7823421 0.0000000 0.7567042 0.0000000 -3.6716208 2 Te -1.9709926 0.0000000 0.5628402 0.0000000 -2.7823421 0.0000000 0.7567042 0.0000000 -3.6716208 3 Te -1.9709926 0.0000000 -0.5628402 0.0000000 -2.7823421 0.0000000 -0.7567042 0.0000000 -3.6716208 4 Te -1.9709926 0.0000000 -0.5628402 0.0000000 -2.7823421 0.0000000 -0.7567042 0.0000000 -3.6716208 5 Te -2.3389281 0.0000000 0.1671431 0.0000000 -3.3157225 0.0000000 0.1729418 0.0000000 -2.8955134 6 Te -2.3389281 0.0000000 0.1671431 0.0000000 -3.3157225 0.0000000 0.1729418 0.0000000 -2.8955134 7 Te -2.3389281 0.0000000 -0.1671431 0.0000000 -3.3157225 0.0000000 -0.1729418 0.0000000 -2.8955134 8 Te -2.3389281 0.0000000 -0.1671431 0.0000000 -3.3157225 0.0000000 -0.1729418 0.0000000 -2.8955134 9 Te -3.5748022 0.0000000 -0.2400226 0.0000000 -3.4034638 0.0000000 -0.2017579 0.0000000 -2.2472641 10 Te -3.5748022 0.0000000 -0.2400226 0.0000000 -3.4034638 0.0000000 -0.2017579 0.0000000 -2.2472641 11 Te -3.5748022 0.0000000 0.2400226 0.0000000 -3.4034638 0.0000000 0.2017579 0.0000000 -2.2472641 12 Te -3.5748022 0.0000000 0.2400226 0.0000000 -3.4034638 0.0000000 0.2017579 0.0000000 -2.2472641 13 Te -2.7045681 0.0000000 -0.0334966 0.0000000 -3.1059134 0.0000000 -0.2093238 0.0000000 -2.6468855 14 Te -2.7045681 0.0000000 -0.0334966 0.0000000 -3.1059134 0.0000000 -0.2093238 0.0000000 -2.6468855 15 Te -2.7045681 0.0000000 0.0334966 0.0000000 -3.1059134 0.0000000 0.2093238 0.0000000 -2.6468855 16 Te -2.7045681 0.0000000 0.0334966 0.0000000 -3.1059134 0.0000000 0.2093238 0.0000000 -2.6468855 17 Ba 3.1234121 0.0000000 0.0328570 0.0000000 2.5998986 0.0000000 -0.2068137 0.0000000 3.0091942 18 Ba 3.1234121 0.0000000 0.0328570 0.0000000 2.5998986 0.0000000 -0.2068137 0.0000000 3.0091942 19 Ba 3.1234121 0.0000000 -0.0328570 0.0000000 2.5998986 0.0000000 0.2068137 0.0000000 3.0091942 20 Ba 3.1234121 0.0000000 -0.0328570 0.0000000 2.5998986 0.0000000 0.2068137 0.0000000 3.0091942 21 Tm 3.8469873 0.0000000 -0.4114908 0.0000000 5.1218953 0.0000000 -0.2519890 0.0000000 3.7996070 22 Tm 3.8469873 0.0000000 -0.4114908 0.0000000 5.1218953 0.0000000 -0.2519890 0.0000000 3.7996070 23 Tm 3.8469873 0.0000000 0.4114908 0.0000000 5.1218953 0.0000000 0.2519890 0.0000000 3.7996070 24 Tm 3.8469873 0.0000000 0.4114908 0.0000000 5.1218953 0.0000000 0.2519890 0.0000000 3.7996070 25 Tm 3.6188916 0.0000000 -0.2378713 0.0000000 4.8856479 0.0000000 -0.1537551 0.0000000 4.6524826 26 Tm 3.6188916 0.0000000 -0.2378713 0.0000000 4.8856479 0.0000000 -0.1537551 0.0000000 4.6524826 27 Tm 3.6188916 0.0000000 0.2378713 0.0000000 4.8856479 0.0000000 0.1537551 0.0000000 4.6524826 28 Tm 3.6188916 0.0000000 0.2378713 0.0000000 4.8856479 0.0000000 0.1537551 0.0000000 4.6524826 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.138 Solver_block: 200 / 480 - Time: 3.094 Solver_block: 300 / 480 - Time: 3.093 Solver_block: 400 / 480 - Time: 3.093 Solver_block: 480 / 480 - Time: 2.498 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.971 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:13:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:13:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.539009510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.376752700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.878590880000001 Atomic positions (fractional): 1 Te 0.47443194314033 0.25000000000000 0.28391718182570 127.600 2 Te 0.52556805685967 0.75000000000000 0.71608281817430 127.600 3 Te 0.97443194314033 0.25000000000000 0.21608281817430 127.600 4 Te 0.02556805685967 0.75000000000000 0.78391718182570 127.600 5 Te 0.37201171227428 0.25000000000000 0.52730188041110 127.600 6 Te 0.62798828772572 0.75000000000000 0.47269811958890 127.600 7 Te 0.87201171227428 0.25000000000000 0.97269811958890 127.600 8 Te 0.12798828772572 0.75000000000000 0.02730188041110 127.600 9 Te 0.29348173941295 0.25000000000000 0.84086364581461 127.600 10 Te 0.70651826058705 0.75000000000000 0.15913635418539 127.600 11 Te 0.79348173941295 0.25000000000000 0.65913635418539 127.600 12 Te 0.20651826058705 0.75000000000000 0.34086364581461 127.600 13 Te 0.41145322864311 0.75000000000000 0.07693008602563 127.600 14 Te 0.58854677135689 0.25000000000000 0.92306991397437 127.600 15 Te 0.91145322864311 0.75000000000000 0.42306991397437 127.600 16 Te 0.08854677135689 0.25000000000000 0.57693008602563 127.600 17 Ba 0.25910878264213 0.75000000000000 0.66933281242553 137.327 18 Ba 0.74089121735787 0.25000000000000 0.33066718757447 137.327 19 Ba 0.75910878264213 0.75000000000000 0.83066718757447 137.327 20 Ba 0.24089121735787 0.25000000000000 0.16933281242553 137.327 21 Tm 0.07916038819999 0.25000000000000 0.90369799472928 168.934 22 Tm 0.92083961180001 0.75000000000000 0.09630200527072 168.934 23 Tm 0.57916038819999 0.25000000000000 0.59630200527072 168.934 24 Tm 0.42083961180001 0.75000000000000 0.40369799472928 168.934 25 Tm 0.93926513537614 0.75000000000000 0.60948211396285 168.934 26 Tm 0.06073486462386 0.25000000000000 0.39051788603715 168.934 27 Tm 0.43926513537614 0.75000000000000 0.89051788603715 168.934 28 Tm 0.56073486462386 0.25000000000000 0.10948211396285 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.539009510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.507010800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.878590880000001 Atomic positions (fractional): 1 Te 0.47443194314033 0.06250000000000 0.28391718182570 127.600 > 1 2 Te 0.47443194314033 0.31250000000000 0.28391718182570 127.600 > 1 3 Te 0.47443194314033 0.56250000000000 0.28391718182570 127.600 > 1 4 Te 0.47443194314033 0.81250000000000 0.28391718182570 127.600 > 1 5 Te 0.52556805685967 0.18750000000000 0.71608281817430 127.600 > 5 6 Te 0.52556805685967 0.43750000000000 0.71608281817430 127.600 > 5 7 Te 0.52556805685967 0.68750000000000 0.71608281817430 127.600 > 5 8 Te 0.52556805685967 0.93750000000000 0.71608281817430 127.600 > 5 9 Te 0.97443194314033 0.06250000000000 0.21608281817430 127.600 > 9 10 Te 0.97443194314033 0.31250000000000 0.21608281817430 127.600 > 9 11 Te 0.97443194314033 0.56250000000000 0.21608281817430 127.600 > 9 12 Te 0.97443194314033 0.81250000000000 0.21608281817430 127.600 > 9 13 Te 0.02556805685967 0.18750000000000 0.78391718182570 127.600 > 13 14 Te 0.02556805685967 0.43750000000000 0.78391718182570 127.600 > 13 15 Te 0.02556805685967 0.68750000000000 0.78391718182570 127.600 > 13 16 Te 0.02556805685967 0.93750000000000 0.78391718182570 127.600 > 13 17 Te 0.37201171227428 0.06250000000000 0.52730188041110 127.600 > 17 18 Te 0.37201171227428 0.31250000000000 0.52730188041110 127.600 > 17 19 Te 0.37201171227428 0.56250000000000 0.52730188041110 127.600 > 17 20 Te 0.37201171227428 0.81250000000000 0.52730188041110 127.600 > 17 21 Te 0.62798828772572 0.18750000000000 0.47269811958890 127.600 > 21 22 Te 0.62798828772572 0.43750000000000 0.47269811958890 127.600 > 21 23 Te 0.62798828772572 0.68750000000000 0.47269811958890 127.600 > 21 24 Te 0.62798828772572 0.93750000000000 0.47269811958890 127.600 > 21 25 Te 0.87201171227428 0.06250000000000 0.97269811958890 127.600 > 25 26 Te 0.87201171227428 0.31250000000000 0.97269811958890 127.600 > 25 27 Te 0.87201171227428 0.56250000000000 0.97269811958890 127.600 > 25 28 Te 0.87201171227428 0.81250000000000 0.97269811958890 127.600 > 25 29 Te 0.12798828772572 0.18750000000000 0.02730188041110 127.600 > 29 30 Te 0.12798828772572 0.43750000000000 0.02730188041110 127.600 > 29 31 Te 0.12798828772572 0.68750000000000 0.02730188041110 127.600 > 29 32 Te 0.12798828772572 0.93750000000000 0.02730188041110 127.600 > 29 33 Te 0.29348173941295 0.06250000000000 0.84086364581461 127.600 > 33 34 Te 0.29348173941295 0.31250000000000 0.84086364581461 127.600 > 33 35 Te 0.29348173941295 0.56250000000000 0.84086364581461 127.600 > 33 36 Te 0.29348173941295 0.81250000000000 0.84086364581461 127.600 > 33 37 Te 0.70651826058705 0.18750000000000 0.15913635418539 127.600 > 37 38 Te 0.70651826058705 0.43750000000000 0.15913635418539 127.600 > 37 39 Te 0.70651826058705 0.68750000000000 0.15913635418539 127.600 > 37 40 Te 0.70651826058705 0.93750000000000 0.15913635418539 127.600 > 37 41 Te 0.79348173941295 0.06250000000000 0.65913635418539 127.600 > 41 42 Te 0.79348173941295 0.31250000000000 0.65913635418539 127.600 > 41 43 Te 0.79348173941295 0.56250000000000 0.65913635418539 127.600 > 41 44 Te 0.79348173941295 0.81250000000000 0.65913635418539 127.600 > 41 45 Te 0.20651826058705 0.18750000000000 0.34086364581461 127.600 > 45 46 Te 0.20651826058705 0.43750000000000 0.34086364581461 127.600 > 45 47 Te 0.20651826058705 0.68750000000000 0.34086364581461 127.600 > 45 48 Te 0.20651826058705 0.93750000000000 0.34086364581461 127.600 > 45 49 Te 0.41145322864311 0.18750000000000 0.07693008602563 127.600 > 49 50 Te 0.41145322864311 0.43750000000000 0.07693008602563 127.600 > 49 51 Te 0.41145322864311 0.68750000000000 0.07693008602563 127.600 > 49 52 Te 0.41145322864311 0.93750000000000 0.07693008602563 127.600 > 49 53 Te 0.58854677135689 0.06250000000000 0.92306991397437 127.600 > 53 54 Te 0.58854677135689 0.31250000000000 0.92306991397437 127.600 > 53 55 Te 0.58854677135689 0.56250000000000 0.92306991397437 127.600 > 53 56 Te 0.58854677135689 0.81250000000000 0.92306991397437 127.600 > 53 57 Te 0.91145322864311 0.18750000000000 0.42306991397437 127.600 > 57 58 Te 0.91145322864311 0.43750000000000 0.42306991397437 127.600 > 57 59 Te 0.91145322864311 0.68750000000000 0.42306991397437 127.600 > 57 60 Te 0.91145322864311 0.93750000000000 0.42306991397437 127.600 > 57 61 Te 0.08854677135689 0.06250000000000 0.57693008602563 127.600 > 61 62 Te 0.08854677135689 0.31250000000000 0.57693008602563 127.600 > 61 63 Te 0.08854677135689 0.56250000000000 0.57693008602563 127.600 > 61 64 Te 0.08854677135689 0.81250000000000 0.57693008602563 127.600 > 61 65 Ba 0.25910878264213 0.18750000000000 0.66933281242553 137.327 > 65 66 Ba 0.25910878264213 0.43750000000000 0.66933281242553 137.327 > 65 67 Ba 0.25910878264213 0.68750000000000 0.66933281242553 137.327 > 65 68 Ba 0.25910878264213 0.93750000000000 0.66933281242553 137.327 > 65 69 Ba 0.74089121735787 0.06250000000000 0.33066718757447 137.327 > 69 70 Ba 0.74089121735787 0.31250000000000 0.33066718757447 137.327 > 69 71 Ba 0.74089121735787 0.56250000000000 0.33066718757447 137.327 > 69 72 Ba 0.74089121735787 0.81250000000000 0.33066718757447 137.327 > 69 73 Ba 0.75910878264213 0.18750000000000 0.83066718757447 137.327 > 73 74 Ba 0.75910878264213 0.43750000000000 0.83066718757447 137.327 > 73 75 Ba 0.75910878264213 0.68750000000000 0.83066718757447 137.327 > 73 76 Ba 0.75910878264213 0.93750000000000 0.83066718757447 137.327 > 73 77 Ba 0.24089121735787 0.06250000000000 0.16933281242553 137.327 > 77 78 Ba 0.24089121735787 0.31250000000000 0.16933281242553 137.327 > 77 79 Ba 0.24089121735787 0.56250000000000 0.16933281242553 137.327 > 77 80 Ba 0.24089121735787 0.81250000000000 0.16933281242553 137.327 > 77 81 Tm 0.07916038819999 0.06250000000000 0.90369799472928 168.934 > 81 82 Tm 0.07916038819999 0.31250000000000 0.90369799472928 168.934 > 81 83 Tm 0.07916038819999 0.56250000000000 0.90369799472928 168.934 > 81 84 Tm 0.07916038819999 0.81250000000000 0.90369799472928 168.934 > 81 85 Tm 0.92083961180001 0.18750000000000 0.09630200527072 168.934 > 85 86 Tm 0.92083961180001 0.43750000000000 0.09630200527072 168.934 > 85 87 Tm 0.92083961180001 0.68750000000000 0.09630200527072 168.934 > 85 88 Tm 0.92083961180001 0.93750000000000 0.09630200527072 168.934 > 85 89 Tm 0.57916038819999 0.06250000000000 0.59630200527072 168.934 > 89 90 Tm 0.57916038819999 0.31250000000000 0.59630200527072 168.934 > 89 91 Tm 0.57916038819999 0.56250000000000 0.59630200527072 168.934 > 89 92 Tm 0.57916038819999 0.81250000000000 0.59630200527072 168.934 > 89 93 Tm 0.42083961180001 0.18750000000000 0.40369799472928 168.934 > 93 94 Tm 0.42083961180001 0.43750000000000 0.40369799472928 168.934 > 93 95 Tm 0.42083961180001 0.68750000000000 0.40369799472928 168.934 > 93 96 Tm 0.42083961180001 0.93750000000000 0.40369799472928 168.934 > 93 97 Tm 0.93926513537614 0.18750000000000 0.60948211396285 168.934 > 97 98 Tm 0.93926513537614 0.43750000000000 0.60948211396285 168.934 > 97 99 Tm 0.93926513537614 0.68750000000000 0.60948211396285 168.934 > 97 100 Tm 0.93926513537614 0.93750000000000 0.60948211396285 168.934 > 97 101 Tm 0.06073486462386 0.06250000000000 0.39051788603715 168.934 > 101 102 Tm 0.06073486462386 0.31250000000000 0.39051788603715 168.934 > 101 103 Tm 0.06073486462386 0.56250000000000 0.39051788603715 168.934 > 101 104 Tm 0.06073486462386 0.81250000000000 0.39051788603715 168.934 > 101 105 Tm 0.43926513537614 0.18750000000000 0.89051788603715 168.934 > 105 106 Tm 0.43926513537614 0.43750000000000 0.89051788603715 168.934 > 105 107 Tm 0.43926513537614 0.68750000000000 0.89051788603715 168.934 > 105 108 Tm 0.43926513537614 0.93750000000000 0.89051788603715 168.934 > 105 109 Tm 0.56073486462386 0.06250000000000 0.10948211396285 168.934 > 109 110 Tm 0.56073486462386 0.31250000000000 0.10948211396285 168.934 > 109 111 Tm 0.56073486462386 0.56250000000000 0.10948211396285 168.934 > 109 112 Tm 0.56073486462386 0.81250000000000 0.10948211396285 168.934 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5833628 0.0000000 0.0000000 0.0000000 10.6450334 0.0000000 0.0000000 0.0000000 9.7805185 -------------------------- Born effective charges -------------------------- 1 Te -1.9709926 0.0000000 0.5628402 0.0000000 -2.7823421 0.0000000 0.7567042 0.0000000 -3.6716208 2 Te -1.9709926 0.0000000 0.5628402 0.0000000 -2.7823421 0.0000000 0.7567042 0.0000000 -3.6716208 3 Te -1.9709926 0.0000000 -0.5628402 0.0000000 -2.7823421 0.0000000 -0.7567042 0.0000000 -3.6716208 4 Te -1.9709926 0.0000000 -0.5628402 0.0000000 -2.7823421 0.0000000 -0.7567042 0.0000000 -3.6716208 5 Te -2.3389281 0.0000000 0.1671431 0.0000000 -3.3157225 0.0000000 0.1729418 0.0000000 -2.8955134 6 Te -2.3389281 0.0000000 0.1671431 0.0000000 -3.3157225 0.0000000 0.1729418 0.0000000 -2.8955134 7 Te -2.3389281 0.0000000 -0.1671431 0.0000000 -3.3157225 0.0000000 -0.1729418 0.0000000 -2.8955134 8 Te -2.3389281 0.0000000 -0.1671431 0.0000000 -3.3157225 0.0000000 -0.1729418 0.0000000 -2.8955134 9 Te -3.5748022 0.0000000 -0.2400226 0.0000000 -3.4034638 0.0000000 -0.2017579 0.0000000 -2.2472641 10 Te -3.5748022 0.0000000 -0.2400226 0.0000000 -3.4034638 0.0000000 -0.2017579 0.0000000 -2.2472641 11 Te -3.5748022 0.0000000 0.2400226 0.0000000 -3.4034638 0.0000000 0.2017579 0.0000000 -2.2472641 12 Te -3.5748022 0.0000000 0.2400226 0.0000000 -3.4034638 0.0000000 0.2017579 0.0000000 -2.2472641 13 Te -2.7045681 0.0000000 -0.0334966 0.0000000 -3.1059134 0.0000000 -0.2093238 0.0000000 -2.6468855 14 Te -2.7045681 0.0000000 -0.0334966 0.0000000 -3.1059134 0.0000000 -0.2093238 0.0000000 -2.6468855 15 Te -2.7045681 0.0000000 0.0334966 0.0000000 -3.1059134 0.0000000 0.2093238 0.0000000 -2.6468855 16 Te -2.7045681 0.0000000 0.0334966 0.0000000 -3.1059134 0.0000000 0.2093238 0.0000000 -2.6468855 17 Ba 3.1234121 0.0000000 0.0328570 0.0000000 2.5998986 0.0000000 -0.2068137 0.0000000 3.0091942 18 Ba 3.1234121 0.0000000 0.0328570 0.0000000 2.5998986 0.0000000 -0.2068137 0.0000000 3.0091942 19 Ba 3.1234121 0.0000000 -0.0328570 0.0000000 2.5998986 0.0000000 0.2068137 0.0000000 3.0091942 20 Ba 3.1234121 0.0000000 -0.0328570 0.0000000 2.5998986 0.0000000 0.2068137 0.0000000 3.0091942 21 Tm 3.8469873 0.0000000 -0.4114908 0.0000000 5.1218953 0.0000000 -0.2519890 0.0000000 3.7996070 22 Tm 3.8469873 0.0000000 -0.4114908 0.0000000 5.1218953 0.0000000 -0.2519890 0.0000000 3.7996070 23 Tm 3.8469873 0.0000000 0.4114908 0.0000000 5.1218953 0.0000000 0.2519890 0.0000000 3.7996070 24 Tm 3.8469873 0.0000000 0.4114908 0.0000000 5.1218953 0.0000000 0.2519890 0.0000000 3.7996070 25 Tm 3.6188916 0.0000000 -0.2378713 0.0000000 4.8856479 0.0000000 -0.1537551 0.0000000 4.6524826 26 Tm 3.6188916 0.0000000 -0.2378713 0.0000000 4.8856479 0.0000000 -0.1537551 0.0000000 4.6524826 27 Tm 3.6188916 0.0000000 0.2378713 0.0000000 4.8856479 0.0000000 0.1537551 0.0000000 4.6524826 28 Tm 3.6188916 0.0000000 0.2378713 0.0000000 4.8856479 0.0000000 0.1537551 0.0000000 4.6524826 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:14:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:14:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.539009510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.376752700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.878590880000001 Atomic positions (fractional): 1 Te 0.47443194314033 0.25000000000000 0.28391718182570 127.600 2 Te 0.52556805685967 0.75000000000000 0.71608281817430 127.600 3 Te 0.97443194314033 0.25000000000000 0.21608281817430 127.600 4 Te 0.02556805685967 0.75000000000000 0.78391718182570 127.600 5 Te 0.37201171227428 0.25000000000000 0.52730188041110 127.600 6 Te 0.62798828772572 0.75000000000000 0.47269811958890 127.600 7 Te 0.87201171227428 0.25000000000000 0.97269811958890 127.600 8 Te 0.12798828772572 0.75000000000000 0.02730188041110 127.600 9 Te 0.29348173941295 0.25000000000000 0.84086364581461 127.600 10 Te 0.70651826058705 0.75000000000000 0.15913635418539 127.600 11 Te 0.79348173941295 0.25000000000000 0.65913635418539 127.600 12 Te 0.20651826058705 0.75000000000000 0.34086364581461 127.600 13 Te 0.41145322864311 0.75000000000000 0.07693008602563 127.600 14 Te 0.58854677135689 0.25000000000000 0.92306991397437 127.600 15 Te 0.91145322864311 0.75000000000000 0.42306991397437 127.600 16 Te 0.08854677135689 0.25000000000000 0.57693008602563 127.600 17 Ba 0.25910878264213 0.75000000000000 0.66933281242553 137.327 18 Ba 0.74089121735787 0.25000000000000 0.33066718757447 137.327 19 Ba 0.75910878264213 0.75000000000000 0.83066718757447 137.327 20 Ba 0.24089121735787 0.25000000000000 0.16933281242553 137.327 21 Tm 0.07916038819999 0.25000000000000 0.90369799472928 168.934 22 Tm 0.92083961180001 0.75000000000000 0.09630200527072 168.934 23 Tm 0.57916038819999 0.25000000000000 0.59630200527072 168.934 24 Tm 0.42083961180001 0.75000000000000 0.40369799472928 168.934 25 Tm 0.93926513537614 0.75000000000000 0.60948211396285 168.934 26 Tm 0.06073486462386 0.25000000000000 0.39051788603715 168.934 27 Tm 0.43926513537614 0.75000000000000 0.89051788603715 168.934 28 Tm 0.56073486462386 0.25000000000000 0.10948211396285 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.539009510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.507010800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.878590880000001 Atomic positions (fractional): 1 Te 0.47443194314033 0.06250000000000 0.28391718182570 127.600 > 1 2 Te 0.47443194314033 0.31250000000000 0.28391718182570 127.600 > 1 3 Te 0.47443194314033 0.56250000000000 0.28391718182570 127.600 > 1 4 Te 0.47443194314033 0.81250000000000 0.28391718182570 127.600 > 1 5 Te 0.52556805685967 0.18750000000000 0.71608281817430 127.600 > 5 6 Te 0.52556805685967 0.43750000000000 0.71608281817430 127.600 > 5 7 Te 0.52556805685967 0.68750000000000 0.71608281817430 127.600 > 5 8 Te 0.52556805685967 0.93750000000000 0.71608281817430 127.600 > 5 9 Te 0.97443194314033 0.06250000000000 0.21608281817430 127.600 > 9 10 Te 0.97443194314033 0.31250000000000 0.21608281817430 127.600 > 9 11 Te 0.97443194314033 0.56250000000000 0.21608281817430 127.600 > 9 12 Te 0.97443194314033 0.81250000000000 0.21608281817430 127.600 > 9 13 Te 0.02556805685967 0.18750000000000 0.78391718182570 127.600 > 13 14 Te 0.02556805685967 0.43750000000000 0.78391718182570 127.600 > 13 15 Te 0.02556805685967 0.68750000000000 0.78391718182570 127.600 > 13 16 Te 0.02556805685967 0.93750000000000 0.78391718182570 127.600 > 13 17 Te 0.37201171227428 0.06250000000000 0.52730188041110 127.600 > 17 18 Te 0.37201171227428 0.31250000000000 0.52730188041110 127.600 > 17 19 Te 0.37201171227428 0.56250000000000 0.52730188041110 127.600 > 17 20 Te 0.37201171227428 0.81250000000000 0.52730188041110 127.600 > 17 21 Te 0.62798828772572 0.18750000000000 0.47269811958890 127.600 > 21 22 Te 0.62798828772572 0.43750000000000 0.47269811958890 127.600 > 21 23 Te 0.62798828772572 0.68750000000000 0.47269811958890 127.600 > 21 24 Te 0.62798828772572 0.93750000000000 0.47269811958890 127.600 > 21 25 Te 0.87201171227428 0.06250000000000 0.97269811958890 127.600 > 25 26 Te 0.87201171227428 0.31250000000000 0.97269811958890 127.600 > 25 27 Te 0.87201171227428 0.56250000000000 0.97269811958890 127.600 > 25 28 Te 0.87201171227428 0.81250000000000 0.97269811958890 127.600 > 25 29 Te 0.12798828772572 0.18750000000000 0.02730188041110 127.600 > 29 30 Te 0.12798828772572 0.43750000000000 0.02730188041110 127.600 > 29 31 Te 0.12798828772572 0.68750000000000 0.02730188041110 127.600 > 29 32 Te 0.12798828772572 0.93750000000000 0.02730188041110 127.600 > 29 33 Te 0.29348173941295 0.06250000000000 0.84086364581461 127.600 > 33 34 Te 0.29348173941295 0.31250000000000 0.84086364581461 127.600 > 33 35 Te 0.29348173941295 0.56250000000000 0.84086364581461 127.600 > 33 36 Te 0.29348173941295 0.81250000000000 0.84086364581461 127.600 > 33 37 Te 0.70651826058705 0.18750000000000 0.15913635418539 127.600 > 37 38 Te 0.70651826058705 0.43750000000000 0.15913635418539 127.600 > 37 39 Te 0.70651826058705 0.68750000000000 0.15913635418539 127.600 > 37 40 Te 0.70651826058705 0.93750000000000 0.15913635418539 127.600 > 37 41 Te 0.79348173941295 0.06250000000000 0.65913635418539 127.600 > 41 42 Te 0.79348173941295 0.31250000000000 0.65913635418539 127.600 > 41 43 Te 0.79348173941295 0.56250000000000 0.65913635418539 127.600 > 41 44 Te 0.79348173941295 0.81250000000000 0.65913635418539 127.600 > 41 45 Te 0.20651826058705 0.18750000000000 0.34086364581461 127.600 > 45 46 Te 0.20651826058705 0.43750000000000 0.34086364581461 127.600 > 45 47 Te 0.20651826058705 0.68750000000000 0.34086364581461 127.600 > 45 48 Te 0.20651826058705 0.93750000000000 0.34086364581461 127.600 > 45 49 Te 0.41145322864311 0.18750000000000 0.07693008602563 127.600 > 49 50 Te 0.41145322864311 0.43750000000000 0.07693008602563 127.600 > 49 51 Te 0.41145322864311 0.68750000000000 0.07693008602563 127.600 > 49 52 Te 0.41145322864311 0.93750000000000 0.07693008602563 127.600 > 49 53 Te 0.58854677135689 0.06250000000000 0.92306991397437 127.600 > 53 54 Te 0.58854677135689 0.31250000000000 0.92306991397437 127.600 > 53 55 Te 0.58854677135689 0.56250000000000 0.92306991397437 127.600 > 53 56 Te 0.58854677135689 0.81250000000000 0.92306991397437 127.600 > 53 57 Te 0.91145322864311 0.18750000000000 0.42306991397437 127.600 > 57 58 Te 0.91145322864311 0.43750000000000 0.42306991397437 127.600 > 57 59 Te 0.91145322864311 0.68750000000000 0.42306991397437 127.600 > 57 60 Te 0.91145322864311 0.93750000000000 0.42306991397437 127.600 > 57 61 Te 0.08854677135689 0.06250000000000 0.57693008602563 127.600 > 61 62 Te 0.08854677135689 0.31250000000000 0.57693008602563 127.600 > 61 63 Te 0.08854677135689 0.56250000000000 0.57693008602563 127.600 > 61 64 Te 0.08854677135689 0.81250000000000 0.57693008602563 127.600 > 61 65 Ba 0.25910878264213 0.18750000000000 0.66933281242553 137.327 > 65 66 Ba 0.25910878264213 0.43750000000000 0.66933281242553 137.327 > 65 67 Ba 0.25910878264213 0.68750000000000 0.66933281242553 137.327 > 65 68 Ba 0.25910878264213 0.93750000000000 0.66933281242553 137.327 > 65 69 Ba 0.74089121735787 0.06250000000000 0.33066718757447 137.327 > 69 70 Ba 0.74089121735787 0.31250000000000 0.33066718757447 137.327 > 69 71 Ba 0.74089121735787 0.56250000000000 0.33066718757447 137.327 > 69 72 Ba 0.74089121735787 0.81250000000000 0.33066718757447 137.327 > 69 73 Ba 0.75910878264213 0.18750000000000 0.83066718757447 137.327 > 73 74 Ba 0.75910878264213 0.43750000000000 0.83066718757447 137.327 > 73 75 Ba 0.75910878264213 0.68750000000000 0.83066718757447 137.327 > 73 76 Ba 0.75910878264213 0.93750000000000 0.83066718757447 137.327 > 73 77 Ba 0.24089121735787 0.06250000000000 0.16933281242553 137.327 > 77 78 Ba 0.24089121735787 0.31250000000000 0.16933281242553 137.327 > 77 79 Ba 0.24089121735787 0.56250000000000 0.16933281242553 137.327 > 77 80 Ba 0.24089121735787 0.81250000000000 0.16933281242553 137.327 > 77 81 Tm 0.07916038819999 0.06250000000000 0.90369799472928 168.934 > 81 82 Tm 0.07916038819999 0.31250000000000 0.90369799472928 168.934 > 81 83 Tm 0.07916038819999 0.56250000000000 0.90369799472928 168.934 > 81 84 Tm 0.07916038819999 0.81250000000000 0.90369799472928 168.934 > 81 85 Tm 0.92083961180001 0.18750000000000 0.09630200527072 168.934 > 85 86 Tm 0.92083961180001 0.43750000000000 0.09630200527072 168.934 > 85 87 Tm 0.92083961180001 0.68750000000000 0.09630200527072 168.934 > 85 88 Tm 0.92083961180001 0.93750000000000 0.09630200527072 168.934 > 85 89 Tm 0.57916038819999 0.06250000000000 0.59630200527072 168.934 > 89 90 Tm 0.57916038819999 0.31250000000000 0.59630200527072 168.934 > 89 91 Tm 0.57916038819999 0.56250000000000 0.59630200527072 168.934 > 89 92 Tm 0.57916038819999 0.81250000000000 0.59630200527072 168.934 > 89 93 Tm 0.42083961180001 0.18750000000000 0.40369799472928 168.934 > 93 94 Tm 0.42083961180001 0.43750000000000 0.40369799472928 168.934 > 93 95 Tm 0.42083961180001 0.68750000000000 0.40369799472928 168.934 > 93 96 Tm 0.42083961180001 0.93750000000000 0.40369799472928 168.934 > 93 97 Tm 0.93926513537614 0.18750000000000 0.60948211396285 168.934 > 97 98 Tm 0.93926513537614 0.43750000000000 0.60948211396285 168.934 > 97 99 Tm 0.93926513537614 0.68750000000000 0.60948211396285 168.934 > 97 100 Tm 0.93926513537614 0.93750000000000 0.60948211396285 168.934 > 97 101 Tm 0.06073486462386 0.06250000000000 0.39051788603715 168.934 > 101 102 Tm 0.06073486462386 0.31250000000000 0.39051788603715 168.934 > 101 103 Tm 0.06073486462386 0.56250000000000 0.39051788603715 168.934 > 101 104 Tm 0.06073486462386 0.81250000000000 0.39051788603715 168.934 > 101 105 Tm 0.43926513537614 0.18750000000000 0.89051788603715 168.934 > 105 106 Tm 0.43926513537614 0.43750000000000 0.89051788603715 168.934 > 105 107 Tm 0.43926513537614 0.68750000000000 0.89051788603715 168.934 > 105 108 Tm 0.43926513537614 0.93750000000000 0.89051788603715 168.934 > 105 109 Tm 0.56073486462386 0.06250000000000 0.10948211396285 168.934 > 109 110 Tm 0.56073486462386 0.31250000000000 0.10948211396285 168.934 > 109 111 Tm 0.56073486462386 0.56250000000000 0.10948211396285 168.934 > 109 112 Tm 0.56073486462386 0.81250000000000 0.10948211396285 168.934 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5833628 0.0000000 0.0000000 0.0000000 10.6450334 0.0000000 0.0000000 0.0000000 9.7805185 -------------------------- Born effective charges -------------------------- 1 Te -1.9709926 0.0000000 0.5628402 0.0000000 -2.7823421 0.0000000 0.7567042 0.0000000 -3.6716208 2 Te -1.9709926 0.0000000 0.5628402 0.0000000 -2.7823421 0.0000000 0.7567042 0.0000000 -3.6716208 3 Te -1.9709926 0.0000000 -0.5628402 0.0000000 -2.7823421 0.0000000 -0.7567042 0.0000000 -3.6716208 4 Te -1.9709926 0.0000000 -0.5628402 0.0000000 -2.7823421 0.0000000 -0.7567042 0.0000000 -3.6716208 5 Te -2.3389281 0.0000000 0.1671431 0.0000000 -3.3157225 0.0000000 0.1729418 0.0000000 -2.8955134 6 Te -2.3389281 0.0000000 0.1671431 0.0000000 -3.3157225 0.0000000 0.1729418 0.0000000 -2.8955134 7 Te -2.3389281 0.0000000 -0.1671431 0.0000000 -3.3157225 0.0000000 -0.1729418 0.0000000 -2.8955134 8 Te -2.3389281 0.0000000 -0.1671431 0.0000000 -3.3157225 0.0000000 -0.1729418 0.0000000 -2.8955134 9 Te -3.5748022 0.0000000 -0.2400226 0.0000000 -3.4034638 0.0000000 -0.2017579 0.0000000 -2.2472641 10 Te -3.5748022 0.0000000 -0.2400226 0.0000000 -3.4034638 0.0000000 -0.2017579 0.0000000 -2.2472641 11 Te -3.5748022 0.0000000 0.2400226 0.0000000 -3.4034638 0.0000000 0.2017579 0.0000000 -2.2472641 12 Te -3.5748022 0.0000000 0.2400226 0.0000000 -3.4034638 0.0000000 0.2017579 0.0000000 -2.2472641 13 Te -2.7045681 0.0000000 -0.0334966 0.0000000 -3.1059134 0.0000000 -0.2093238 0.0000000 -2.6468855 14 Te -2.7045681 0.0000000 -0.0334966 0.0000000 -3.1059134 0.0000000 -0.2093238 0.0000000 -2.6468855 15 Te -2.7045681 0.0000000 0.0334966 0.0000000 -3.1059134 0.0000000 0.2093238 0.0000000 -2.6468855 16 Te -2.7045681 0.0000000 0.0334966 0.0000000 -3.1059134 0.0000000 0.2093238 0.0000000 -2.6468855 17 Ba 3.1234121 0.0000000 0.0328570 0.0000000 2.5998986 0.0000000 -0.2068137 0.0000000 3.0091942 18 Ba 3.1234121 0.0000000 0.0328570 0.0000000 2.5998986 0.0000000 -0.2068137 0.0000000 3.0091942 19 Ba 3.1234121 0.0000000 -0.0328570 0.0000000 2.5998986 0.0000000 0.2068137 0.0000000 3.0091942 20 Ba 3.1234121 0.0000000 -0.0328570 0.0000000 2.5998986 0.0000000 0.2068137 0.0000000 3.0091942 21 Tm 3.8469873 0.0000000 -0.4114908 0.0000000 5.1218953 0.0000000 -0.2519890 0.0000000 3.7996070 22 Tm 3.8469873 0.0000000 -0.4114908 0.0000000 5.1218953 0.0000000 -0.2519890 0.0000000 3.7996070 23 Tm 3.8469873 0.0000000 0.4114908 0.0000000 5.1218953 0.0000000 0.2519890 0.0000000 3.7996070 24 Tm 3.8469873 0.0000000 0.4114908 0.0000000 5.1218953 0.0000000 0.2519890 0.0000000 3.7996070 25 Tm 3.6188916 0.0000000 -0.2378713 0.0000000 4.8856479 0.0000000 -0.1537551 0.0000000 4.6524826 26 Tm 3.6188916 0.0000000 -0.2378713 0.0000000 4.8856479 0.0000000 -0.1537551 0.0000000 4.6524826 27 Tm 3.6188916 0.0000000 0.2378713 0.0000000 4.8856479 0.0000000 0.1537551 0.0000000 4.6524826 28 Tm 3.6188916 0.0000000 0.2378713 0.0000000 4.8856479 0.0000000 0.1537551 0.0000000 4.6524826 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.827 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.976 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 15.777 0.000 0.000) 15.777 0.343 ( 17.958 0.000 0.000) 17.958 0.571 ( 29.985 0.000 0.000) 29.985 0.794 ( -8.114 0.000 0.000) 8.114 0.861 ( 0.800 0.000 0.000) 0.800 0.871 ( -7.856 0.000 0.000) 7.856 0.956 ( -3.175 0.000 0.000) 3.175 1.060 ( 3.994 0.000 0.000) 3.994 1.095 ( -1.408 0.000 0.000) 1.408 1.110 ( -0.084 0.000 0.000) 0.084 1.165 ( -2.434 0.000 0.000) 2.434 1.191 ( -2.861 0.000 0.000) 2.861 1.264 ( -4.241 0.000 0.000) 4.241 1.293 ( 1.829 0.000 0.000) 1.829 1.298 ( 1.127 0.000 0.000) 1.127 1.387 ( -3.785 0.000 0.000) 3.785 1.426 ( 3.533 0.000 0.000) 3.533 1.441 ( 3.160 0.000 0.000) 3.160 1.523 ( -2.726 0.000 0.000) 2.726 1.673 ( -10.532 0.000 0.000) 10.532 1.759 ( 4.056 0.000 0.000) 4.056 1.924 ( 3.300 0.000 0.000) 3.300 1.942 ( -1.862 0.000 0.000) 1.862 1.951 ( -0.807 0.000 0.000) 0.807 1.973 ( 3.105 0.000 0.000) 3.105 2.070 ( -0.227 0.000 0.000) 0.227 2.074 ( 0.835 0.000 0.000) 0.835 2.077 ( -5.872 0.000 0.000) 5.872 2.081 ( -3.647 0.000 0.000) 3.647 2.122 ( -3.413 0.000 0.000) 3.413 2.140 ( 0.764 0.000 0.000) 0.764 2.261 ( -3.450 0.000 0.000) 3.450 2.386 ( -6.440 0.000 0.000) 6.440 2.467 ( -8.196 0.000 0.000) 8.196 2.467 ( 6.735 0.000 0.000) 6.735 2.552 ( 0.453 0.000 0.000) 0.453 2.708 ( 1.548 0.000 0.000) 1.548 2.728 ( 0.290 0.000 0.000) 0.290 2.770 ( 3.360 0.000 0.000) 3.360 2.801 ( 2.364 0.000 0.000) 2.364 2.823 ( -2.172 0.000 0.000) 2.172 2.835 ( 0.341 0.000 0.000) 0.341 2.836 ( 2.240 0.000 0.000) 2.240 2.857 ( 6.991 0.000 0.000) 6.991 2.905 ( -0.376 0.000 0.000) 0.376 2.921 ( -1.118 0.000 0.000) 1.118 2.965 ( 0.252 0.000 0.000) 0.252 2.992 ( 0.175 0.000 0.000) 0.175 3.019 ( -2.415 0.000 0.000) 2.415 3.074 ( 0.111 0.000 0.000) 0.111 3.081 ( 0.309 0.000 0.000) 0.309 3.105 ( -1.450 0.000 0.000) 1.450 3.179 ( 0.569 0.000 0.000) 0.569 3.233 ( -1.722 0.000 0.000) 1.722 3.276 ( -0.521 0.000 0.000) 0.521 3.286 ( -0.667 0.000 0.000) 0.667 3.296 ( -0.241 0.000 0.000) 0.241 3.339 ( 0.901 0.000 0.000) 0.901 3.352 ( 1.515 0.000 0.000) 1.515 3.352 ( 1.368 0.000 0.000) 1.368 3.367 ( -0.363 0.000 0.000) 0.363 3.395 ( -0.613 0.000 0.000) 0.613 3.407 ( 1.439 0.000 0.000) 1.439 3.445 ( 4.430 0.000 0.000) 4.430 3.510 ( 7.587 0.000 0.000) 7.587 3.546 ( -0.820 0.000 0.000) 0.820 3.607 ( 3.184 0.000 0.000) 3.184 3.628 ( 0.361 0.000 0.000) 0.361 3.730 ( 1.512 0.000 0.000) 1.512 3.748 ( -0.301 0.000 0.000) 0.301 3.866 ( 4.379 0.000 0.000) 4.379 3.891 ( -5.545 0.000 0.000) 5.545 4.060 ( -6.902 0.000 0.000) 6.902 4.067 ( 0.670 0.000 0.000) 0.670 4.112 ( -1.477 0.000 0.000) 1.477 4.211 ( -3.524 0.000 0.000) 3.524 4.274 ( -0.203 0.000 0.000) 0.203 4.274 ( -1.257 0.000 0.000) 1.257 4.385 ( 2.695 0.000 0.000) 2.695 4.511 ( -3.542 0.000 0.000) 3.542 4.640 ( 2.327 0.000 0.000) 2.327 4.645 ( 3.104 0.000 0.000) 3.104 4.762 ( -1.480 0.000 0.000) 1.480 4.764 ( -0.990 0.000 0.000) 0.990 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -14.007 0.000 0.000) 14.007 0.575 ( 14.007 0.000 0.000) 14.007 0.651 ( -14.985 0.000 0.000) 14.985 0.651 ( 14.985 0.000 0.000) 14.985 0.897 ( -3.305 0.000 0.000) 3.305 0.897 ( 3.305 0.000 0.000) 3.305 1.088 ( -19.475 0.000 0.000) 19.475 1.088 ( 19.475 0.000 0.000) 19.475 1.108 ( -1.626 0.000 0.000) 1.626 1.108 ( 1.626 0.000 0.000) 1.626 1.148 ( -8.096 0.000 0.000) 8.096 1.148 ( 8.096 0.000 0.000) 8.096 1.166 ( -5.279 0.000 0.000) 5.279 1.166 ( 5.279 0.000 0.000) 5.279 1.311 ( -0.010 0.000 0.000) 0.010 1.311 ( 0.010 0.000 0.000) 0.010 1.481 ( -2.647 0.000 0.000) 2.647 1.481 ( 2.647 0.000 0.000) 2.647 1.510 ( -4.114 0.000 0.000) 4.114 1.510 ( 4.114 0.000 0.000) 4.114 1.909 ( -6.023 0.000 0.000) 6.023 1.909 ( 6.023 0.000 0.000) 6.023 1.948 ( -4.251 0.000 0.000) 4.251 1.948 ( 4.251 0.000 0.000) 4.251 2.000 ( -4.644 0.000 0.000) 4.644 2.000 ( 4.644 0.000 0.000) 4.644 2.046 ( -4.417 0.000 0.000) 4.417 2.046 ( 4.417 0.000 0.000) 4.417 2.075 ( -0.351 0.000 0.000) 0.351 2.075 ( 0.351 0.000 0.000) 0.351 2.195 ( -4.472 0.000 0.000) 4.472 2.195 ( 4.472 0.000 0.000) 4.472 2.340 ( -3.578 0.000 0.000) 3.578 2.340 ( 3.578 0.000 0.000) 3.578 2.548 ( -1.713 0.000 0.000) 1.713 2.548 ( 1.713 0.000 0.000) 1.713 2.729 ( -0.333 0.000 0.000) 0.333 2.729 ( 0.333 0.000 0.000) 0.333 2.786 ( -0.567 0.000 0.000) 0.567 2.786 ( 0.567 0.000 0.000) 0.567 2.834 ( -0.837 0.000 0.000) 0.837 2.834 ( 0.837 0.000 0.000) 0.837 2.883 ( -2.237 0.000 0.000) 2.237 2.883 ( 2.237 0.000 0.000) 2.237 2.955 ( -2.504 0.000 0.000) 2.504 2.955 ( 2.504 0.000 0.000) 2.504 2.979 ( -1.481 0.000 0.000) 1.481 2.979 ( 1.481 0.000 0.000) 1.481 3.014 ( -6.874 0.000 0.000) 6.874 3.014 ( 6.874 0.000 0.000) 6.874 3.079 ( -0.376 0.000 0.000) 0.376 3.079 ( 0.376 0.000 0.000) 0.376 3.199 ( -1.632 0.000 0.000) 1.632 3.199 ( 1.632 0.000 0.000) 1.632 3.275 ( -0.344 0.000 0.000) 0.344 3.275 ( 0.344 0.000 0.000) 0.344 3.331 ( -2.606 0.000 0.000) 2.606 3.331 ( 2.606 0.000 0.000) 2.606 3.356 ( -0.796 0.000 0.000) 0.796 3.356 ( 0.796 0.000 0.000) 0.796 3.378 ( -1.206 0.000 0.000) 1.206 3.378 ( 1.206 0.000 0.000) 1.206 3.464 ( -2.758 0.000 0.000) 2.758 3.464 ( 2.758 0.000 0.000) 2.758 3.557 ( -1.757 0.000 0.000) 1.757 3.557 ( 1.757 0.000 0.000) 1.757 3.654 ( -0.191 0.000 0.000) 0.191 3.654 ( 0.191 0.000 0.000) 0.191 3.747 ( -1.334 0.000 0.000) 1.334 3.747 ( 1.334 0.000 0.000) 1.334 3.890 ( -7.311 0.000 0.000) 7.311 3.890 ( 7.311 0.000 0.000) 7.311 3.989 ( -5.856 0.000 0.000) 5.856 3.989 ( 5.856 0.000 0.000) 5.856 4.145 ( -3.249 0.000 0.000) 3.249 4.145 ( 3.249 0.000 0.000) 3.249 4.267 ( -0.272 0.000 0.000) 0.272 4.267 ( 0.272 0.000 0.000) 0.272 4.443 ( -3.549 0.000 0.000) 3.549 4.443 ( 3.549 0.000 0.000) 3.549 4.678 ( -0.678 0.000 0.000) 0.678 4.678 ( 0.678 0.000 0.000) 0.678 4.744 ( -0.429 0.000 0.000) 0.429 4.744 ( 0.429 0.000 0.000) 0.429 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 0.000 18.280 0.000) 18.280 0.419 ( 0.000 19.820 0.000) 19.820 0.700 ( 0.000 31.914 0.000) 31.914 0.883 ( 0.000 4.995 0.000) 4.995 0.964 ( 0.000 5.725 0.000) 5.725 1.000 ( 0.000 4.593 0.000) 4.593 1.026 ( 0.000 3.134 0.000) 3.134 1.101 ( 0.000 4.725 0.000) 4.725 1.152 ( 0.000 2.402 0.000) 2.402 1.203 ( 0.000 5.710 0.000) 5.710 1.216 ( 0.000 2.435 0.000) 2.435 1.246 ( 0.000 -0.202 0.000) 0.202 1.286 ( 0.000 5.311 0.000) 5.311 1.349 ( 0.000 3.249 0.000) 3.249 1.385 ( 0.000 12.498 0.000) 12.498 1.385 ( 0.000 -0.557 0.000) 0.557 1.404 ( 0.000 2.816 0.000) 2.816 1.473 ( 0.000 4.778 0.000) 4.778 1.656 ( 0.000 -9.259 0.000) 9.259 1.691 ( 0.000 2.731 0.000) 2.731 1.699 ( 0.000 11.767 0.000) 11.767 1.906 ( 0.000 1.781 0.000) 1.781 1.960 ( 0.000 -4.005 0.000) 4.005 1.980 ( 0.000 -0.941 0.000) 0.941 1.992 ( 0.000 -0.312 0.000) 0.312 2.080 ( 0.000 2.617 0.000) 2.617 2.108 ( 0.000 -2.257 0.000) 2.257 2.136 ( 0.000 -2.118 0.000) 2.118 2.178 ( 0.000 2.594 0.000) 2.594 2.186 ( 0.000 12.577 0.000) 12.577 2.220 ( 0.000 7.371 0.000) 7.371 2.336 ( 0.000 2.695 0.000) 2.695 2.362 ( 0.000 0.298 0.000) 0.298 2.488 ( 0.000 -0.660 0.000) 0.660 2.503 ( 0.000 3.410 0.000) 3.410 2.522 ( 0.000 -1.976 0.000) 1.976 2.619 ( 0.000 -3.691 0.000) 3.691 2.627 ( 0.000 -4.185 0.000) 4.185 2.646 ( 0.000 -0.570 0.000) 0.570 2.707 ( 0.000 -4.418 0.000) 4.418 2.760 ( 0.000 -4.551 0.000) 4.551 2.825 ( 0.000 0.235 0.000) 0.235 2.835 ( 0.000 -1.504 0.000) 1.504 2.883 ( 0.000 -3.858 0.000) 3.858 2.939 ( 0.000 4.711 0.000) 4.711 2.983 ( 0.000 -0.424 0.000) 0.424 2.989 ( 0.000 5.868 0.000) 5.868 2.996 ( 0.000 5.303 0.000) 5.303 3.096 ( 0.000 3.513 0.000) 3.513 3.113 ( 0.000 1.623 0.000) 1.623 3.120 ( 0.000 3.771 0.000) 3.771 3.144 ( 0.000 3.909 0.000) 3.909 3.213 ( 0.000 -2.547 0.000) 2.547 3.291 ( 0.000 8.082 0.000) 8.082 3.294 ( 0.000 0.162 0.000) 0.162 3.327 ( 0.000 1.209 0.000) 1.209 3.356 ( 0.000 0.761 0.000) 0.761 3.379 ( 0.000 6.113 0.000) 6.113 3.385 ( 0.000 1.963 0.000) 1.963 3.400 ( 0.000 2.147 0.000) 2.147 3.404 ( 0.000 8.657 0.000) 8.657 3.441 ( 0.000 7.755 0.000) 7.755 3.524 ( 0.000 6.493 0.000) 6.493 3.530 ( 0.000 9.367 0.000) 9.367 3.557 ( 0.000 -0.105 0.000) 0.105 3.587 ( 0.000 1.695 0.000) 1.695 3.618 ( 0.000 -0.507 0.000) 0.507 3.731 ( 0.000 -1.400 0.000) 1.400 3.735 ( 0.000 0.903 0.000) 0.903 3.772 ( 0.000 -0.787 0.000) 0.787 3.808 ( 0.000 -1.800 0.000) 1.800 3.980 ( 0.000 1.056 0.000) 1.056 4.019 ( 0.000 -0.476 0.000) 0.476 4.107 ( 0.000 -2.569 0.000) 2.569 4.117 ( 0.000 -1.227 0.000) 1.227 4.229 ( 0.000 -3.146 0.000) 3.146 4.244 ( 0.000 -4.837 0.000) 4.837 4.278 ( 0.000 -6.616 0.000) 6.616 4.286 ( 0.000 -1.185 0.000) 1.185 4.527 ( 0.000 -6.785 0.000) 6.785 4.545 ( 0.000 -6.200 0.000) 6.200 4.549 ( 0.000 -4.710 0.000) 4.710 4.680 ( 0.000 -0.812 0.000) 0.812 4.702 ( 0.000 -6.256 0.000) 6.256 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 8.368 15.687 0.000) 17.779 0.506 ( 11.577 11.917 0.000) 16.614 0.861 ( 2.957 13.592 0.000) 13.910 0.888 ( 2.530 10.197 0.000) 10.506 0.909 ( 4.524 11.232 0.000) 12.108 0.964 ( -6.449 6.832 0.000) 9.395 0.998 ( -2.941 4.208 0.000) 5.133 1.077 ( -2.620 -0.364 0.000) 2.645 1.115 ( 0.439 4.626 0.000) 4.647 1.185 ( 0.190 4.667 0.000) 4.670 1.228 ( 0.445 3.892 0.000) 3.918 1.230 ( -1.722 2.107 0.000) 2.721 1.298 ( -1.887 2.769 0.000) 3.351 1.343 ( 0.404 5.987 0.000) 6.001 1.388 ( 0.448 10.390 0.000) 10.400 1.413 ( 1.861 0.788 0.000) 2.020 1.444 ( 3.381 2.270 0.000) 4.073 1.512 ( 3.680 6.255 0.000) 7.258 1.612 ( -6.335 -2.219 0.000) 6.713 1.663 ( -3.204 8.799 0.000) 9.364 1.732 ( 3.978 -1.585 0.000) 4.282 1.888 ( -3.024 1.746 0.000) 3.491 1.919 ( -4.384 -7.197 0.000) 8.427 1.958 ( -2.436 -1.237 0.000) 2.731 1.963 ( 0.334 0.972 0.000) 1.027 2.063 ( -3.827 -0.075 0.000) 3.828 2.063 ( -1.630 4.893 0.000) 5.157 2.092 ( -3.345 -0.134 0.000) 3.347 2.148 ( -0.412 6.606 0.000) 6.618 2.155 ( -1.247 2.987 0.000) 3.236 2.262 ( 3.196 7.397 0.000) 8.058 2.295 ( -0.499 2.237 0.000) 2.292 2.442 ( -5.214 5.585 0.000) 7.641 2.470 ( -4.439 0.626 0.000) 4.483 2.471 ( 5.108 2.154 0.000) 5.543 2.535 ( 1.138 -1.341 0.000) 1.759 2.594 ( 0.956 -3.061 0.000) 3.207 2.634 ( 0.808 -6.511 0.000) 6.561 2.686 ( 1.525 -4.800 0.000) 5.036 2.743 ( 2.125 -4.427 0.000) 4.910 2.783 ( -2.996 -2.819 0.000) 4.113 2.793 ( 3.148 -3.762 0.000) 4.905 2.825 ( -0.195 -1.160 0.000) 1.176 2.900 ( 0.258 -3.387 0.000) 3.397 2.941 ( 1.295 2.825 0.000) 3.108 2.976 ( 3.179 4.649 0.000) 5.633 2.999 ( 0.519 5.513 0.000) 5.538 3.028 ( -0.196 3.754 0.000) 3.759 3.067 ( -1.878 3.048 0.000) 3.580 3.116 ( -0.292 3.431 0.000) 3.443 3.122 ( 0.052 2.677 0.000) 2.678 3.152 ( -1.578 3.538 0.000) 3.874 3.234 ( 2.853 -1.978 0.000) 3.472 3.279 ( -0.104 4.524 0.000) 4.525 3.340 ( 1.916 4.969 0.000) 5.325 3.358 ( 0.232 2.776 0.000) 2.785 3.365 ( 2.093 1.433 0.000) 2.537 3.385 ( -0.214 6.951 0.000) 6.954 3.389 ( 1.076 2.552 0.000) 2.770 3.396 ( 0.148 5.321 0.000) 5.323 3.403 ( 1.300 1.176 0.000) 1.753 3.480 ( 3.094 7.628 0.000) 8.232 3.511 ( -0.326 8.532 0.000) 8.539 3.527 ( -2.758 0.970 0.000) 2.924 3.586 ( 3.923 5.959 0.000) 7.134 3.622 ( 0.874 2.395 0.000) 2.550 3.622 ( 0.617 -0.395 0.000) 0.733 3.642 ( -5.434 7.000 0.000) 8.862 3.737 ( 0.352 -1.205 0.000) 1.255 3.749 ( 2.604 0.736 0.000) 2.706 3.855 ( 4.237 -1.130 0.000) 4.385 3.888 ( -6.652 1.154 0.000) 6.751 4.040 ( -6.796 -2.215 0.000) 7.148 4.057 ( 0.906 -1.320 0.000) 1.601 4.093 ( -2.676 -1.572 0.000) 3.104 4.195 ( -3.388 -2.052 0.000) 3.962 4.224 ( 0.693 -3.917 0.000) 3.978 4.268 ( -0.991 -0.372 0.000) 1.059 4.331 ( 3.504 -4.782 0.000) 5.928 4.480 ( -3.971 -4.274 0.000) 5.834 4.559 ( 1.305 -7.087 0.000) 7.206 4.577 ( 1.781 -5.849 0.000) 6.114 4.664 ( -0.794 -5.087 0.000) 5.149 4.693 ( -0.934 -6.201 0.000) 6.271 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -7.218 9.523 0.000) 11.950 0.680 ( 7.218 9.523 0.000) 11.950 0.767 ( -10.084 7.842 0.000) 12.775 0.767 ( 10.084 7.842 0.000) 12.775 0.943 ( -3.295 4.222 0.000) 5.355 0.943 ( 3.295 4.222 0.000) 5.355 1.078 ( -0.926 2.168 0.000) 2.357 1.078 ( 0.926 2.168 0.000) 2.357 1.190 ( -5.890 7.130 0.000) 9.248 1.190 ( 5.890 7.130 0.000) 9.248 1.234 ( -4.415 4.508 0.000) 6.310 1.234 ( 4.415 4.508 0.000) 6.310 1.266 ( -8.246 7.807 0.000) 11.355 1.266 ( 8.246 7.807 0.000) 11.355 1.403 ( -1.368 8.004 0.000) 8.120 1.403 ( 1.368 8.004 0.000) 8.120 1.499 ( -2.744 1.736 0.000) 3.247 1.499 ( 2.744 1.736 0.000) 3.247 1.590 ( -4.413 7.817 0.000) 8.977 1.590 ( 4.413 7.817 0.000) 8.977 1.822 ( -5.408 -8.333 0.000) 9.934 1.822 ( 5.408 -8.333 0.000) 9.934 1.892 ( -3.490 -1.454 0.000) 3.780 1.892 ( 3.490 -1.454 0.000) 3.780 2.001 ( -2.826 1.469 0.000) 3.185 2.001 ( 2.826 1.469 0.000) 3.185 2.050 ( -0.648 3.028 0.000) 3.097 2.050 ( 0.648 3.028 0.000) 3.097 2.146 ( -0.108 3.846 0.000) 3.848 2.146 ( 0.108 3.846 0.000) 3.848 2.334 ( -4.850 7.122 0.000) 8.617 2.334 ( 4.850 7.122 0.000) 8.617 2.355 ( -6.106 3.897 0.000) 7.244 2.355 ( 6.106 3.897 0.000) 7.244 2.540 ( -1.292 0.169 0.000) 1.303 2.540 ( 1.292 0.169 0.000) 1.303 2.628 ( -1.345 -5.668 0.000) 5.825 2.628 ( 1.345 -5.668 0.000) 5.825 2.712 ( -2.252 -4.724 0.000) 5.233 2.712 ( 2.252 -4.724 0.000) 5.233 2.801 ( -1.599 -3.250 0.000) 3.621 2.801 ( 1.599 -3.250 0.000) 3.621 2.870 ( -3.216 -3.768 0.000) 4.954 2.870 ( 3.216 -3.768 0.000) 4.954 2.987 ( -2.353 3.679 0.000) 4.367 2.987 ( 2.353 3.679 0.000) 4.367 3.018 ( -0.586 3.925 0.000) 3.968 3.018 ( 0.586 3.925 0.000) 3.968 3.084 ( -4.210 4.175 0.000) 5.929 3.084 ( 4.210 4.175 0.000) 5.929 3.118 ( -0.247 3.026 0.000) 3.036 3.118 ( 0.247 3.026 0.000) 3.036 3.275 ( -0.872 0.252 0.000) 0.908 3.275 ( 0.872 0.252 0.000) 0.908 3.356 ( -0.613 7.122 0.000) 7.148 3.356 ( 0.613 7.122 0.000) 7.148 3.380 ( -0.125 5.991 0.000) 5.993 3.380 ( 0.125 5.991 0.000) 5.993 3.394 ( -0.273 2.168 0.000) 2.185 3.394 ( 0.273 2.168 0.000) 2.185 3.466 ( -3.435 1.659 0.000) 3.814 3.466 ( 3.435 1.659 0.000) 3.814 3.511 ( -0.226 9.858 0.000) 9.861 3.511 ( 0.226 9.858 0.000) 9.861 3.587 ( -1.382 2.907 0.000) 3.219 3.587 ( 1.382 2.907 0.000) 3.219 3.661 ( -0.875 0.714 0.000) 1.129 3.661 ( 0.875 0.714 0.000) 1.129 3.773 ( -4.783 1.015 0.000) 4.890 3.773 ( 4.783 1.015 0.000) 4.890 3.869 ( -8.811 -0.449 0.000) 8.822 3.869 ( 8.811 -0.449 0.000) 8.822 3.972 ( -5.943 -2.023 0.000) 6.278 3.972 ( 5.943 -2.023 0.000) 6.278 4.126 ( -3.550 -1.758 0.000) 3.961 4.126 ( 3.550 -1.758 0.000) 3.961 4.248 ( -1.264 -1.282 0.000) 1.800 4.248 ( 1.264 -1.282 0.000) 1.800 4.401 ( -4.191 -3.754 0.000) 5.627 4.401 ( 4.191 -3.754 0.000) 5.627 4.584 ( -1.045 -7.902 0.000) 7.971 4.584 ( 1.045 -7.902 0.000) 7.971 4.670 ( -1.306 -6.000 0.000) 6.141 4.670 ( 1.306 -6.000 0.000) 6.141 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.000 16.408 0.000) 16.408 0.815 ( 0.000 18.076 0.000) 18.076 1.009 ( 0.000 6.489 0.000) 6.489 1.086 ( 0.000 4.082 0.000) 4.082 1.088 ( 0.000 4.631 0.000) 4.631 1.117 ( 0.000 5.046 0.000) 5.046 1.207 ( 0.000 5.876 0.000) 5.876 1.225 ( 0.000 3.640 0.000) 3.640 1.237 ( 0.000 13.017 0.000) 13.017 1.265 ( 0.000 2.333 0.000) 2.333 1.325 ( 0.000 7.982 0.000) 7.982 1.348 ( 0.000 15.251 0.000) 15.251 1.349 ( 0.000 1.855 0.000) 1.855 1.423 ( 0.000 3.291 0.000) 3.291 1.460 ( 0.000 6.469 0.000) 6.469 1.492 ( 0.000 5.625 0.000) 5.625 1.511 ( 0.000 -3.587 0.000) 3.587 1.573 ( 0.000 5.208 0.000) 5.208 1.713 ( 0.000 -0.470 0.000) 0.470 1.723 ( 0.000 10.090 0.000) 10.090 1.856 ( 0.000 1.053 0.000) 1.053 1.936 ( 0.000 0.018 0.000) 0.018 1.958 ( 0.000 4.268 0.000) 4.268 2.002 ( 0.000 8.005 0.000) 8.005 2.007 ( 0.000 3.148 0.000) 3.148 2.061 ( 0.000 -2.130 0.000) 2.130 2.069 ( 0.000 -3.649 0.000) 3.649 2.195 ( 0.000 7.726 0.000) 7.726 2.266 ( 0.000 4.343 0.000) 4.343 2.315 ( 0.000 -0.514 0.000) 0.514 2.400 ( 0.000 5.340 0.000) 5.340 2.406 ( 0.000 3.899 0.000) 3.899 2.432 ( 0.000 -4.961 0.000) 4.961 2.445 ( 0.000 -0.049 0.000) 0.049 2.469 ( 0.000 -4.452 0.000) 4.452 2.499 ( 0.000 11.132 0.000) 11.132 2.574 ( 0.000 -1.580 0.000) 1.580 2.596 ( 0.000 -5.762 0.000) 5.762 2.666 ( 0.000 1.843 0.000) 1.843 2.691 ( 0.000 7.363 0.000) 7.363 2.706 ( 0.000 1.347 0.000) 1.347 2.781 ( 0.000 -3.456 0.000) 3.456 2.797 ( 0.000 -1.879 0.000) 1.879 2.801 ( 0.000 -3.106 0.000) 3.106 3.002 ( 0.000 1.262 0.000) 1.262 3.038 ( 0.000 3.919 0.000) 3.919 3.077 ( 0.000 1.881 0.000) 1.881 3.108 ( 0.000 4.224 0.000) 4.224 3.121 ( 0.000 -0.676 0.000) 0.676 3.160 ( 0.000 2.262 0.000) 2.262 3.189 ( 0.000 1.437 0.000) 1.437 3.207 ( 0.000 3.584 0.000) 3.584 3.226 ( 0.000 3.799 0.000) 3.799 3.319 ( 0.000 2.132 0.000) 2.132 3.336 ( 0.000 1.039 0.000) 1.039 3.379 ( 0.000 1.513 0.000) 1.513 3.397 ( 0.000 2.020 0.000) 2.020 3.424 ( 0.000 1.038 0.000) 1.038 3.476 ( 0.000 3.211 0.000) 3.211 3.536 ( 0.000 1.006 0.000) 1.006 3.546 ( 0.000 9.183 0.000) 9.183 3.598 ( 0.000 -1.442 0.000) 1.442 3.601 ( 0.000 3.366 0.000) 3.366 3.614 ( 0.000 0.553 0.000) 0.553 3.616 ( 0.000 7.041 0.000) 7.041 3.634 ( 0.000 3.735 0.000) 3.735 3.661 ( 0.000 1.345 0.000) 1.345 3.680 ( 0.000 -3.390 0.000) 3.390 3.732 ( 0.000 -2.136 0.000) 2.136 3.777 ( 0.000 4.612 0.000) 4.612 3.785 ( 0.000 0.668 0.000) 0.668 3.980 ( 0.000 -3.714 0.000) 3.714 4.021 ( 0.000 -0.234 0.000) 0.234 4.053 ( 0.000 -2.656 0.000) 2.656 4.084 ( 0.000 -5.858 0.000) 5.858 4.147 ( 0.000 -1.261 0.000) 1.261 4.149 ( 0.000 -4.099 0.000) 4.099 4.173 ( 0.000 2.437 0.000) 2.437 4.271 ( 0.000 0.144 0.000) 0.144 4.373 ( 0.000 -6.644 0.000) 6.644 4.391 ( 0.000 -7.664 0.000) 7.664 4.423 ( 0.000 -7.085 0.000) 7.085 4.546 ( 0.000 -7.913 0.000) 7.913 4.644 ( 0.000 -2.730 0.000) 2.730 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 3.654 13.412 0.000) 13.901 0.850 ( 3.568 16.496 0.000) 16.878 1.006 ( -0.522 6.406 0.000) 6.427 1.069 ( -2.213 9.716 0.000) 9.965 1.075 ( -7.464 3.064 0.000) 8.069 1.114 ( 2.246 4.912 0.000) 5.401 1.122 ( -3.110 6.636 0.000) 7.329 1.216 ( 1.468 3.916 0.000) 4.182 1.254 ( -0.114 6.378 0.000) 6.379 1.283 ( -0.055 3.793 0.000) 3.794 1.308 ( -0.668 7.575 0.000) 7.605 1.363 ( -1.484 2.639 0.000) 3.028 1.404 ( 5.706 16.293 0.000) 17.263 1.426 ( 3.222 0.752 0.000) 3.309 1.484 ( 1.262 5.122 0.000) 5.275 1.504 ( 0.659 3.744 0.000) 3.801 1.546 ( 2.747 0.208 0.000) 2.755 1.569 ( -0.052 6.813 0.000) 6.814 1.678 ( -2.712 -2.319 0.000) 3.568 1.707 ( -2.367 1.013 0.000) 2.574 1.829 ( -1.672 6.823 0.000) 7.025 1.881 ( -3.085 5.351 0.000) 6.177 1.920 ( -4.846 -0.959 0.000) 4.940 1.951 ( -3.618 1.315 0.000) 3.850 2.028 ( 2.767 8.536 0.000) 8.973 2.068 ( 0.470 0.612 0.000) 0.772 2.121 ( 2.242 3.255 0.000) 3.953 2.211 ( 0.092 9.449 0.000) 9.450 2.266 ( 0.017 7.107 0.000) 7.107 2.296 ( -1.630 3.949 0.000) 4.272 2.330 ( -2.908 3.860 0.000) 4.832 2.401 ( 0.562 1.822 0.000) 1.907 2.437 ( -0.668 -2.002 0.000) 2.110 2.467 ( 3.117 -4.435 0.000) 5.421 2.482 ( 0.945 -6.457 0.000) 6.526 2.567 ( 2.570 7.249 0.000) 7.691 2.585 ( 1.286 1.618 0.000) 2.066 2.616 ( -4.121 6.080 0.000) 7.345 2.627 ( 2.102 -2.681 0.000) 3.407 2.677 ( 0.454 -0.051 0.000) 0.457 2.713 ( 0.752 -0.968 0.000) 1.226 2.737 ( -4.066 -1.067 0.000) 4.204 2.770 ( -1.097 -3.152 0.000) 3.337 2.806 ( -1.215 -4.980 0.000) 5.126 2.995 ( 1.354 1.806 0.000) 2.257 3.071 ( 2.714 3.763 0.000) 4.640 3.099 ( -0.419 1.642 0.000) 1.695 3.113 ( 1.037 2.946 0.000) 3.123 3.124 ( -0.768 4.511 0.000) 4.576 3.180 ( 0.934 2.614 0.000) 2.776 3.184 ( 0.838 -0.742 0.000) 1.119 3.196 ( -1.092 3.631 0.000) 3.791 3.249 ( 1.143 3.553 0.000) 3.732 3.310 ( -1.884 0.499 0.000) 1.949 3.372 ( 1.629 0.052 0.000) 1.630 3.384 ( 0.771 0.973 0.000) 1.241 3.392 ( 4.339 1.097 0.000) 4.476 3.451 ( 0.754 2.439 0.000) 2.553 3.475 ( -0.205 2.697 0.000) 2.705 3.512 ( -2.183 1.639 0.000) 2.729 3.551 ( 0.551 7.153 0.000) 7.174 3.581 ( -1.255 4.477 0.000) 4.650 3.601 ( 0.826 -1.986 0.000) 2.151 3.630 ( 1.524 3.128 0.000) 3.480 3.641 ( 2.287 2.570 0.000) 3.441 3.658 ( 0.474 2.993 0.000) 3.031 3.673 ( 1.201 -0.568 0.000) 1.329 3.699 ( 1.817 -0.289 0.000) 1.840 3.713 ( -1.239 0.917 0.000) 1.542 3.767 ( -1.061 3.902 0.000) 4.044 3.818 ( 3.372 -2.107 0.000) 3.976 3.956 ( -4.218 -0.430 0.000) 4.240 4.010 ( 2.487 -1.422 0.000) 2.864 4.016 ( -3.623 0.670 0.000) 3.684 4.057 ( -5.233 1.291 0.000) 5.390 4.129 ( -2.083 -3.767 0.000) 4.305 4.140 ( 3.660 -5.965 0.000) 6.999 4.256 ( 4.508 0.448 0.000) 4.530 4.258 ( -1.696 -0.699 0.000) 1.834 4.338 ( -2.438 -6.735 0.000) 7.163 4.392 ( 0.473 -7.785 0.000) 7.799 4.437 ( 0.697 -7.578 0.000) 7.610 4.541 ( -0.479 -7.563 0.000) 7.578 4.599 ( -4.035 -2.250 0.000) 4.620 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -5.899 8.429 0.000) 10.288 0.885 ( 5.899 8.429 0.000) 10.288 0.958 ( -2.339 11.327 0.000) 11.566 0.958 ( 2.339 11.327 0.000) 11.566 1.069 ( -2.308 7.826 0.000) 8.160 1.069 ( 2.308 7.826 0.000) 8.160 1.182 ( -3.913 6.523 0.000) 7.607 1.182 ( 3.913 6.523 0.000) 7.607 1.282 ( -1.150 2.948 0.000) 3.165 1.282 ( 1.150 2.948 0.000) 3.165 1.313 ( -1.994 4.226 0.000) 4.673 1.313 ( 1.994 4.226 0.000) 4.673 1.484 ( -0.698 6.851 0.000) 6.886 1.484 ( 0.698 6.851 0.000) 6.886 1.501 ( -1.216 1.890 0.000) 2.247 1.501 ( 1.216 1.890 0.000) 2.247 1.568 ( -0.437 4.772 0.000) 4.792 1.568 ( 0.437 4.772 0.000) 4.792 1.662 ( -0.995 -3.367 0.000) 3.511 1.662 ( 0.995 -3.367 0.000) 3.511 1.831 ( -2.142 9.820 0.000) 10.051 1.831 ( 2.142 9.820 0.000) 10.051 1.882 ( -1.387 1.413 0.000) 1.980 1.882 ( 1.387 1.413 0.000) 1.980 2.069 ( -1.151 5.489 0.000) 5.608 2.069 ( 1.151 5.489 0.000) 5.608 2.161 ( -3.267 6.716 0.000) 7.468 2.161 ( 3.267 6.716 0.000) 7.468 2.271 ( -0.687 9.369 0.000) 9.395 2.271 ( 0.687 9.369 0.000) 9.395 2.366 ( -3.927 0.339 0.000) 3.941 2.366 ( 3.927 0.339 0.000) 3.941 2.462 ( -2.713 -5.127 0.000) 5.801 2.462 ( 2.713 -5.127 0.000) 5.801 2.534 ( -3.698 -1.064 0.000) 3.848 2.534 ( 3.698 -1.064 0.000) 3.848 2.598 ( -0.482 6.854 0.000) 6.870 2.598 ( 0.482 6.854 0.000) 6.870 2.658 ( -2.449 0.660 0.000) 2.537 2.658 ( 2.449 0.660 0.000) 2.537 2.726 ( -1.193 -3.072 0.000) 3.295 2.726 ( 1.193 -3.072 0.000) 3.295 2.767 ( -1.891 -5.292 0.000) 5.620 2.767 ( 1.891 -5.292 0.000) 5.620 3.046 ( -3.286 1.415 0.000) 3.578 3.046 ( 3.286 1.415 0.000) 3.578 3.111 ( -0.318 3.863 0.000) 3.876 3.111 ( 0.318 3.863 0.000) 3.876 3.157 ( -2.994 2.816 0.000) 4.110 3.157 ( 2.994 2.816 0.000) 4.110 3.185 ( -0.291 3.313 0.000) 3.326 3.185 ( 0.291 3.313 0.000) 3.326 3.275 ( -1.612 0.466 0.000) 1.678 3.275 ( 1.612 0.466 0.000) 1.678 3.399 ( -0.094 0.161 0.000) 0.186 3.399 ( 0.094 0.161 0.000) 0.186 3.453 ( -2.232 1.208 0.000) 2.538 3.453 ( 2.232 1.208 0.000) 2.538 3.475 ( -1.751 2.650 0.000) 3.176 3.475 ( 1.751 2.650 0.000) 3.176 3.562 ( -0.744 4.877 0.000) 4.934 3.562 ( 0.744 4.877 0.000) 4.934 3.636 ( -2.261 -0.771 0.000) 2.388 3.636 ( 2.261 -0.771 0.000) 2.388 3.666 ( -1.938 4.916 0.000) 5.284 3.666 ( 1.938 4.916 0.000) 5.284 3.684 ( -0.646 -0.596 0.000) 0.879 3.684 ( 0.646 -0.596 0.000) 0.879 3.745 ( -1.442 0.935 0.000) 1.718 3.745 ( 1.442 0.935 0.000) 1.718 3.890 ( -3.426 -3.718 0.000) 5.056 3.890 ( 3.426 -3.718 0.000) 5.056 3.971 ( -1.248 7.134 0.000) 7.243 3.971 ( 1.248 7.134 0.000) 7.243 4.077 ( -3.422 -2.869 0.000) 4.465 4.077 ( 3.422 -2.869 0.000) 4.465 4.205 ( -3.478 -4.299 0.000) 5.530 4.205 ( 3.478 -4.299 0.000) 5.530 4.309 ( -1.315 -3.534 0.000) 3.770 4.309 ( 1.315 -3.534 0.000) 3.770 4.423 ( -2.306 -6.792 0.000) 7.173 4.423 ( 2.306 -6.792 0.000) 7.173 4.541 ( -1.208 -5.124 0.000) 5.264 4.541 ( 1.208 -5.124 0.000) 5.264 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.000 10.168 0.000) 10.168 1.136 ( 0.000 5.806 0.000) 5.806 1.157 ( 0.000 14.333 0.000) 14.333 1.170 ( 0.000 5.910 0.000) 5.910 1.178 ( 0.000 4.704 0.000) 4.704 1.211 ( 0.000 3.905 0.000) 3.905 1.289 ( 0.000 3.032 0.000) 3.032 1.340 ( 0.000 6.065 0.000) 6.065 1.350 ( 0.000 5.787 0.000) 5.787 1.400 ( 0.000 6.604 0.000) 6.604 1.424 ( 0.000 4.603 0.000) 4.603 1.463 ( 0.000 2.406 0.000) 2.406 1.530 ( 0.000 10.132 0.000) 10.132 1.546 ( 0.000 5.212 0.000) 5.212 1.547 ( 0.000 0.958 0.000) 0.958 1.586 ( 0.000 5.713 0.000) 5.713 1.624 ( 0.000 9.100 0.000) 9.100 1.690 ( 0.000 -2.061 0.000) 2.061 1.699 ( 0.000 -0.141 0.000) 0.141 1.750 ( 0.000 4.694 0.000) 4.694 1.892 ( 0.000 -3.502 0.000) 3.502 1.920 ( 0.000 -0.794 0.000) 0.794 1.944 ( 0.000 -1.515 0.000) 1.515 1.998 ( 0.000 -3.326 0.000) 3.326 2.050 ( 0.000 1.717 0.000) 1.717 2.137 ( 0.000 -1.874 0.000) 1.874 2.199 ( 0.000 3.545 0.000) 3.545 2.219 ( 0.000 -6.038 0.000) 6.038 2.255 ( 0.000 -0.308 0.000) 0.308 2.306 ( 0.000 2.945 0.000) 2.945 2.331 ( 0.000 -4.155 0.000) 4.155 2.410 ( 0.000 -2.844 0.000) 2.844 2.474 ( 0.000 4.994 0.000) 4.994 2.493 ( 0.000 4.603 0.000) 4.603 2.500 ( 0.000 4.425 0.000) 4.425 2.542 ( 0.000 1.307 0.000) 1.307 2.614 ( 0.000 3.656 0.000) 3.656 2.623 ( 0.000 -0.740 0.000) 0.740 2.714 ( 0.000 -2.456 0.000) 2.456 2.744 ( 0.000 0.845 0.000) 0.845 2.775 ( 0.000 -0.311 0.000) 0.311 2.779 ( 0.000 6.089 0.000) 6.089 2.796 ( 0.000 8.482 0.000) 8.482 2.831 ( 0.000 2.089 0.000) 2.089 3.004 ( 0.000 -1.072 0.000) 1.072 3.086 ( 0.000 0.222 0.000) 0.222 3.090 ( 0.000 0.981 0.000) 0.981 3.134 ( 0.000 4.029 0.000) 4.029 3.146 ( 0.000 0.827 0.000) 0.827 3.205 ( 0.000 2.885 0.000) 2.885 3.243 ( 0.000 2.005 0.000) 2.005 3.284 ( 0.000 3.628 0.000) 3.628 3.298 ( 0.000 2.974 0.000) 2.974 3.342 ( 0.000 -1.353 0.000) 1.353 3.369 ( 0.000 1.998 0.000) 1.998 3.415 ( 0.000 1.811 0.000) 1.811 3.429 ( 0.000 0.003 0.000) 0.003 3.433 ( 0.000 1.530 0.000) 1.530 3.525 ( 0.000 1.557 0.000) 1.557 3.548 ( 0.000 0.136 0.000) 0.136 3.549 ( 0.000 -0.552 0.000) 0.552 3.558 ( 0.000 -4.418 0.000) 4.418 3.603 ( 0.000 -4.628 0.000) 4.628 3.610 ( 0.000 -2.434 0.000) 2.434 3.631 ( 0.000 0.801 0.000) 0.801 3.664 ( 0.000 1.235 0.000) 1.235 3.681 ( 0.000 3.092 0.000) 3.092 3.691 ( 0.000 0.863 0.000) 0.863 3.752 ( 0.000 0.200 0.000) 0.200 3.855 ( 0.000 -0.684 0.000) 0.684 3.856 ( 0.000 4.523 0.000) 4.523 3.895 ( 0.000 -3.427 0.000) 3.427 3.957 ( 0.000 -0.576 0.000) 0.576 3.977 ( 0.000 -3.522 0.000) 3.522 3.985 ( 0.000 -3.632 0.000) 3.632 4.068 ( 0.000 -3.807 0.000) 3.807 4.176 ( 0.000 -1.673 0.000) 1.673 4.247 ( 0.000 -3.263 0.000) 3.263 4.258 ( 0.000 2.447 0.000) 2.447 4.268 ( 0.000 -7.529 0.000) 7.529 4.285 ( 0.000 -0.256 0.000) 0.256 4.324 ( 0.000 1.827 0.000) 1.827 4.403 ( 0.000 -4.945 0.000) 4.945 4.567 ( 0.000 -4.477 0.000) 4.477 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -0.285 10.339 0.000) 10.343 1.137 ( -4.968 5.832 0.000) 7.661 1.147 ( 1.107 6.921 0.000) 7.009 1.165 ( 0.598 10.076 0.000) 10.094 1.201 ( 3.073 3.767 0.000) 4.861 1.214 ( 1.773 4.743 0.000) 5.064 1.269 ( -0.120 7.259 0.000) 7.260 1.321 ( -1.653 6.833 0.000) 7.030 1.373 ( -3.280 4.800 0.000) 5.814 1.395 ( -0.592 4.469 0.000) 4.508 1.406 ( -0.262 3.693 0.000) 3.702 1.448 ( 1.239 2.442 0.000) 2.739 1.496 ( -2.074 8.594 0.000) 8.841 1.543 ( -0.836 1.821 0.000) 2.004 1.554 ( 1.031 4.401 0.000) 4.520 1.626 ( 3.154 4.148 0.000) 5.211 1.626 ( -4.340 -0.212 0.000) 4.345 1.630 ( -0.897 6.963 0.000) 7.020 1.666 ( -3.034 1.913 0.000) 3.587 1.730 ( -2.123 0.606 0.000) 2.207 1.907 ( 0.111 -0.531 0.000) 0.543 1.908 ( 2.293 4.440 0.000) 4.997 1.959 ( 1.078 0.148 0.000) 1.088 1.993 ( -2.613 0.647 0.000) 2.692 2.094 ( 5.493 -2.130 0.000) 5.891 2.168 ( -0.150 -0.463 0.000) 0.486 2.197 ( 0.468 0.202 0.000) 0.510 2.233 ( 3.809 -5.305 0.000) 6.531 2.322 ( 3.709 2.403 0.000) 4.419 2.341 ( 2.428 -0.969 0.000) 2.614 2.344 ( 2.732 -7.476 0.000) 7.959 2.421 ( -5.818 5.680 0.000) 8.131 2.430 ( 1.867 0.585 0.000) 1.957 2.474 ( -0.430 7.185 0.000) 7.198 2.489 ( -1.436 2.948 0.000) 3.279 2.544 ( 1.543 -0.402 0.000) 1.595 2.639 ( -1.643 0.095 0.000) 1.645 2.647 ( 2.865 2.024 0.000) 3.508 2.680 ( -3.045 -2.663 0.000) 4.045 2.726 ( -2.959 1.282 0.000) 3.224 2.740 ( -3.251 8.040 0.000) 8.673 2.742 ( -0.224 1.513 0.000) 1.530 2.792 ( 0.876 6.381 0.000) 6.440 2.823 ( -1.255 4.861 0.000) 5.020 3.007 ( 0.859 -0.426 0.000) 0.959 3.096 ( -1.952 0.219 0.000) 1.964 3.132 ( 2.393 2.445 0.000) 3.421 3.154 ( 3.968 -0.791 0.000) 4.046 3.161 ( 1.337 -0.695 0.000) 1.506 3.194 ( -2.911 1.848 0.000) 3.448 3.233 ( 2.046 3.526 0.000) 4.077 3.271 ( -1.020 3.328 0.000) 3.481 3.322 ( -0.070 3.210 0.000) 3.211 3.328 ( -1.945 1.368 0.000) 2.378 3.345 ( -0.698 -2.904 0.000) 2.987 3.408 ( 0.059 1.241 0.000) 1.242 3.428 ( 3.117 2.454 0.000) 3.967 3.478 ( 1.326 0.161 0.000) 1.336 3.503 ( -2.049 0.382 0.000) 2.084 3.540 ( -0.558 -1.885 0.000) 1.966 3.543 ( -0.791 0.254 0.000) 0.830 3.559 ( -0.450 -3.308 0.000) 3.339 3.610 ( 0.343 -0.431 0.000) 0.551 3.619 ( 0.513 -2.154 0.000) 2.215 3.620 ( 0.161 -1.160 0.000) 1.171 3.651 ( -0.405 0.686 0.000) 0.796 3.720 ( 3.034 2.701 0.000) 4.062 3.733 ( 2.440 -0.568 0.000) 2.505 3.755 ( 1.128 0.651 0.000) 1.302 3.823 ( -2.520 -0.604 0.000) 2.591 3.834 ( -1.779 2.661 0.000) 3.201 3.880 ( -2.105 -3.315 0.000) 3.926 3.972 ( 1.623 -1.973 0.000) 2.554 4.020 ( 2.597 -1.087 0.000) 2.815 4.025 ( 4.349 -2.524 0.000) 5.028 4.053 ( -1.056 -3.250 0.000) 3.417 4.145 ( -2.593 1.410 0.000) 2.951 4.203 ( -4.056 -3.300 0.000) 5.229 4.271 ( 0.443 -3.275 0.000) 3.305 4.274 ( 0.190 -7.360 0.000) 7.362 4.286 ( 0.305 0.632 0.000) 0.702 4.308 ( -1.281 1.814 0.000) 2.220 4.420 ( 2.038 -3.104 0.000) 3.713 4.542 ( -2.666 -3.396 0.000) 4.317 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -2.942 8.098 0.000) 8.616 1.054 ( 2.942 8.098 0.000) 8.616 1.169 ( -0.828 8.175 0.000) 8.217 1.169 ( 0.828 8.175 0.000) 8.217 1.243 ( -0.377 6.451 0.000) 6.462 1.243 ( 0.377 6.451 0.000) 6.462 1.299 ( -3.437 5.227 0.000) 6.255 1.299 ( 3.437 5.227 0.000) 6.255 1.321 ( -3.095 1.648 0.000) 3.506 1.321 ( 3.095 1.648 0.000) 3.506 1.450 ( -2.849 8.806 0.000) 9.256 1.450 ( 2.849 8.806 0.000) 9.256 1.516 ( -4.823 -0.115 0.000) 4.825 1.516 ( 4.823 -0.115 0.000) 4.825 1.555 ( -0.895 2.679 0.000) 2.824 1.555 ( 0.895 2.679 0.000) 2.824 1.630 ( -0.199 5.528 0.000) 5.532 1.630 ( 0.199 5.528 0.000) 5.532 1.683 ( -2.856 1.062 0.000) 3.047 1.683 ( 2.856 1.062 0.000) 3.047 1.937 ( -2.784 1.321 0.000) 3.081 1.937 ( 2.784 1.321 0.000) 3.081 1.956 ( -1.854 4.647 0.000) 5.003 1.956 ( 1.854 4.647 0.000) 5.003 2.155 ( -0.569 -1.418 0.000) 1.527 2.155 ( 0.569 -1.418 0.000) 1.527 2.251 ( -4.989 -5.010 0.000) 7.071 2.251 ( 4.989 -5.010 0.000) 7.071 2.347 ( -1.204 1.742 0.000) 2.118 2.347 ( 1.204 1.742 0.000) 2.118 2.383 ( -0.028 -1.784 0.000) 1.784 2.383 ( 0.028 -1.784 0.000) 1.784 2.449 ( -2.069 3.378 0.000) 3.961 2.449 ( 2.069 3.378 0.000) 3.961 2.538 ( -6.658 7.025 0.000) 9.679 2.538 ( 6.658 7.025 0.000) 9.679 2.603 ( -4.292 -3.564 0.000) 5.578 2.603 ( 4.292 -3.564 0.000) 5.578 2.689 ( -1.439 1.974 0.000) 2.443 2.689 ( 1.439 1.974 0.000) 2.443 2.736 ( -0.603 2.902 0.000) 2.964 2.736 ( 0.603 2.902 0.000) 2.964 2.804 ( -0.638 6.893 0.000) 6.922 2.804 ( 0.638 6.893 0.000) 6.922 3.044 ( -2.888 -0.755 0.000) 2.985 3.044 ( 2.888 -0.755 0.000) 2.985 3.163 ( -0.441 1.769 0.000) 1.824 3.163 ( 0.441 1.769 0.000) 1.824 3.182 ( -0.012 -1.227 0.000) 1.227 3.182 ( 0.012 -1.227 0.000) 1.227 3.257 ( -0.283 3.302 0.000) 3.314 3.257 ( 0.283 3.302 0.000) 3.314 3.298 ( -0.932 1.974 0.000) 2.183 3.298 ( 0.932 1.974 0.000) 2.183 3.397 ( -2.911 -0.510 0.000) 2.956 3.397 ( 2.911 -0.510 0.000) 2.956 3.471 ( -0.877 0.725 0.000) 1.138 3.471 ( 0.877 0.725 0.000) 1.138 3.509 ( -2.727 -0.241 0.000) 2.737 3.509 ( 2.727 -0.241 0.000) 2.737 3.543 ( -0.858 -2.811 0.000) 2.939 3.543 ( 0.858 -2.811 0.000) 2.939 3.618 ( -0.550 0.237 0.000) 0.599 3.618 ( 0.550 0.237 0.000) 0.599 3.637 ( -1.163 -1.317 0.000) 1.757 3.637 ( 1.163 -1.317 0.000) 1.757 3.763 ( -0.282 1.719 0.000) 1.742 3.763 ( 0.282 1.719 0.000) 1.742 3.780 ( -0.541 0.009 0.000) 0.541 3.780 ( 0.541 0.009 0.000) 0.541 3.830 ( -2.597 -1.297 0.000) 2.903 3.830 ( 2.597 -1.297 0.000) 2.903 4.007 ( -2.085 -3.528 0.000) 4.099 4.007 ( 2.085 -3.528 0.000) 4.099 4.089 ( -2.680 1.622 0.000) 3.133 4.089 ( 2.680 1.622 0.000) 3.133 4.117 ( -4.484 -1.543 0.000) 4.742 4.117 ( 4.484 -1.543 0.000) 4.742 4.275 ( -0.128 -5.995 0.000) 5.996 4.275 ( 0.128 -5.995 0.000) 5.996 4.291 ( -0.404 -0.097 0.000) 0.415 4.291 ( 0.404 -0.097 0.000) 0.415 4.478 ( -3.822 -1.861 0.000) 4.251 4.478 ( 3.822 -1.861 0.000) 4.251 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 0.000 4.638 0.000) 4.638 1.262 ( 0.000 6.489 0.000) 6.489 1.269 ( 0.000 3.845 0.000) 3.845 1.286 ( 0.000 3.508 0.000) 3.508 1.357 ( 0.000 8.266 0.000) 8.266 1.361 ( 0.000 3.476 0.000) 3.476 1.383 ( 0.000 7.157 0.000) 7.157 1.439 ( 0.000 4.713 0.000) 4.713 1.489 ( 0.000 6.457 0.000) 6.457 1.494 ( 0.000 0.644 0.000) 0.644 1.502 ( 0.000 2.411 0.000) 2.411 1.535 ( 0.000 2.832 0.000) 2.832 1.556 ( 0.000 1.598 0.000) 1.598 1.630 ( 0.000 1.961 0.000) 1.961 1.690 ( 0.000 4.494 0.000) 4.494 1.698 ( 0.000 10.223 0.000) 10.223 1.700 ( 0.000 -5.208 0.000) 5.208 1.742 ( 0.000 3.985 0.000) 3.985 1.759 ( 0.000 -3.185 0.000) 3.185 1.766 ( 0.000 -1.129 0.000) 1.129 1.814 ( 0.000 4.509 0.000) 4.509 1.905 ( 0.000 -1.682 0.000) 1.682 1.923 ( 0.000 1.764 0.000) 1.764 1.943 ( 0.000 4.119 0.000) 4.119 2.065 ( 0.000 -8.340 0.000) 8.340 2.079 ( 0.000 -5.837 0.000) 5.837 2.081 ( 0.000 -0.571 0.000) 0.571 2.096 ( 0.000 2.110 0.000) 2.110 2.232 ( 0.000 -6.270 0.000) 6.270 2.297 ( 0.000 0.825 0.000) 0.825 2.310 ( 0.000 -3.834 0.000) 3.834 2.403 ( 0.000 3.806 0.000) 3.806 2.447 ( 0.000 -8.642 0.000) 8.642 2.522 ( 0.000 -2.601 0.000) 2.601 2.555 ( 0.000 -3.255 0.000) 3.255 2.562 ( 0.000 -3.997 0.000) 3.997 2.621 ( 0.000 5.357 0.000) 5.357 2.655 ( 0.000 -9.917 0.000) 9.917 2.658 ( 0.000 -5.714 0.000) 5.714 2.719 ( 0.000 2.750 0.000) 2.750 2.801 ( 0.000 3.948 0.000) 3.948 2.904 ( 0.000 7.666 0.000) 7.666 2.938 ( 0.000 11.106 0.000) 11.106 2.973 ( 0.000 6.783 0.000) 6.783 2.993 ( 0.000 1.795 0.000) 1.795 3.069 ( 0.000 -1.261 0.000) 1.261 3.163 ( 0.000 5.114 0.000) 5.114 3.202 ( 0.000 3.767 0.000) 3.767 3.230 ( 0.000 -1.501 0.000) 1.501 3.267 ( 0.000 7.024 0.000) 7.024 3.270 ( 0.000 -2.400 0.000) 2.400 3.304 ( 0.000 4.792 0.000) 4.792 3.347 ( 0.000 1.737 0.000) 1.737 3.360 ( 0.000 3.770 0.000) 3.770 3.381 ( 0.000 -0.805 0.000) 0.805 3.439 ( 0.000 0.738 0.000) 0.738 3.443 ( 0.000 0.483 0.000) 0.483 3.480 ( 0.000 3.031 0.000) 3.031 3.505 ( 0.000 0.079 0.000) 0.079 3.524 ( 0.000 -1.418 0.000) 1.418 3.540 ( 0.000 -1.060 0.000) 1.060 3.560 ( 0.000 0.662 0.000) 0.662 3.579 ( 0.000 2.228 0.000) 2.228 3.604 ( 0.000 0.719 0.000) 0.719 3.640 ( 0.000 0.011 0.000) 0.011 3.687 ( 0.000 -2.509 0.000) 2.509 3.691 ( 0.000 -0.871 0.000) 0.871 3.692 ( 0.000 -0.812 0.000) 0.812 3.723 ( 0.000 1.302 0.000) 1.302 3.797 ( 0.000 -2.007 0.000) 2.007 3.831 ( 0.000 -3.539 0.000) 3.539 3.908 ( 0.000 -3.633 0.000) 3.633 3.921 ( 0.000 -2.301 0.000) 2.301 3.924 ( 0.000 1.931 0.000) 1.931 3.966 ( 0.000 -1.956 0.000) 1.956 3.979 ( 0.000 -4.874 0.000) 4.874 4.104 ( 0.000 -2.304 0.000) 2.304 4.121 ( 0.000 -6.484 0.000) 6.484 4.176 ( 0.000 -3.679 0.000) 3.679 4.223 ( 0.000 -4.028 0.000) 4.028 4.319 ( 0.000 1.543 0.000) 1.543 4.361 ( 0.000 1.198 0.000) 1.198 4.367 ( 0.000 -0.174 0.000) 0.174 4.471 ( 0.000 -4.311 0.000) 4.311 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 1.139 4.438 0.000) 4.582 1.237 ( -2.370 4.566 0.000) 5.145 1.272 ( 1.111 5.824 0.000) 5.929 1.280 ( 0.054 3.480 0.000) 3.481 1.334 ( -2.068 6.902 0.000) 7.205 1.351 ( -1.619 5.517 0.000) 5.750 1.389 ( -1.684 1.752 0.000) 2.430 1.431 ( -5.158 0.949 0.000) 5.244 1.441 ( -0.841 4.462 0.000) 4.540 1.443 ( 0.391 5.711 0.000) 5.724 1.501 ( 0.567 4.915 0.000) 4.948 1.573 ( 1.886 2.564 0.000) 3.183 1.581 ( -3.850 0.540 0.000) 3.888 1.583 ( 2.808 6.034 0.000) 6.655 1.657 ( -1.739 -1.170 0.000) 2.096 1.677 ( -0.854 5.369 0.000) 5.437 1.704 ( -0.407 6.682 0.000) 6.694 1.757 ( 1.168 5.703 0.000) 5.821 1.771 ( -1.511 6.147 0.000) 6.330 1.793 ( -0.054 5.097 0.000) 5.097 1.865 ( 6.010 -7.815 0.000) 9.859 1.876 ( -0.511 -2.562 0.000) 2.612 1.942 ( 1.896 -2.530 0.000) 3.162 1.993 ( 4.495 4.107 0.000) 6.089 2.061 ( -0.796 -6.519 0.000) 6.568 2.073 ( 0.864 -0.918 0.000) 1.260 2.147 ( 3.478 -1.529 0.000) 3.799 2.160 ( 4.299 -0.239 0.000) 4.305 2.195 ( -2.231 -4.371 0.000) 4.907 2.269 ( -3.738 -6.331 0.000) 7.352 2.279 ( -0.233 -4.174 0.000) 4.180 2.376 ( -5.851 -9.125 0.000) 10.839 2.482 ( 5.941 3.312 0.000) 6.802 2.504 ( 0.277 -0.883 0.000) 0.926 2.586 ( 2.215 -2.117 0.000) 3.064 2.601 ( -0.073 -2.844 0.000) 2.845 2.613 ( -1.342 3.460 0.000) 3.711 2.631 ( 1.731 -5.088 0.000) 5.375 2.671 ( -1.566 1.932 0.000) 2.487 2.710 ( 1.191 -4.730 0.000) 4.877 2.850 ( 2.803 3.770 0.000) 4.697 2.883 ( -2.047 4.167 0.000) 4.643 2.914 ( -1.384 8.643 0.000) 8.753 2.959 ( -0.914 9.700 0.000) 9.743 3.024 ( 2.380 4.294 0.000) 4.910 3.083 ( 0.715 -1.472 0.000) 1.636 3.146 ( -1.918 1.840 0.000) 2.658 3.177 ( -3.742 -0.229 0.000) 3.749 3.197 ( -0.354 0.848 0.000) 0.919 3.229 ( -1.921 5.346 0.000) 5.681 3.280 ( 0.673 -0.514 0.000) 0.847 3.330 ( 1.910 4.473 0.000) 4.864 3.341 ( -1.473 4.088 0.000) 4.345 3.363 ( -0.874 1.791 0.000) 1.993 3.378 ( 0.773 2.082 0.000) 2.221 3.431 ( -0.930 1.074 0.000) 1.421 3.454 ( 1.480 -1.032 0.000) 1.804 3.486 ( -1.752 -0.886 0.000) 1.963 3.491 ( 0.887 2.331 0.000) 2.494 3.508 ( -0.849 -0.703 0.000) 1.102 3.538 ( -1.082 1.390 0.000) 1.762 3.556 ( 0.199 -0.579 0.000) 0.612 3.603 ( 1.036 0.762 0.000) 1.286 3.606 ( 0.224 0.272 0.000) 0.352 3.632 ( 0.057 0.413 0.000) 0.417 3.674 ( -1.111 0.733 0.000) 1.331 3.691 ( 0.577 -3.172 0.000) 3.224 3.727 ( 3.077 -0.728 0.000) 3.162 3.749 ( 2.066 0.161 0.000) 2.072 3.773 ( -2.202 -2.056 0.000) 3.013 3.823 ( -1.086 -3.292 0.000) 3.466 3.845 ( -2.930 -1.541 0.000) 3.311 3.925 ( 0.492 -2.368 0.000) 2.419 3.963 ( -1.408 -4.383 0.000) 4.604 4.000 ( 2.965 -2.892 0.000) 4.142 4.011 ( 4.973 -0.850 0.000) 5.045 4.107 ( 0.422 -1.742 0.000) 1.792 4.111 ( -0.961 -5.850 0.000) 5.928 4.161 ( -1.315 -3.187 0.000) 3.447 4.200 ( -2.405 -3.763 0.000) 4.466 4.317 ( 0.039 1.722 0.000) 1.723 4.348 ( -1.157 1.431 0.000) 1.840 4.392 ( 2.240 -0.891 0.000) 2.411 4.464 ( -0.880 -3.705 0.000) 3.808 ======================= Grid point 22 (15/36) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -1.549 5.421 0.000) 5.638 1.203 ( 1.549 5.421 0.000) 5.638 1.291 ( -0.469 3.064 0.000) 3.100 1.291 ( 0.469 3.064 0.000) 3.100 1.315 ( -1.757 3.574 0.000) 3.982 1.315 ( 1.757 3.574 0.000) 3.982 1.358 ( -1.463 3.451 0.000) 3.749 1.358 ( 1.463 3.451 0.000) 3.749 1.454 ( -0.136 7.360 0.000) 7.361 1.454 ( 0.136 7.360 0.000) 7.361 1.519 ( -2.310 1.475 0.000) 2.741 1.519 ( 2.310 1.475 0.000) 2.741 1.614 ( -0.855 2.948 0.000) 3.070 1.614 ( 0.855 2.948 0.000) 3.070 1.645 ( -1.317 4.587 0.000) 4.772 1.645 ( 1.317 4.587 0.000) 4.772 1.718 ( -2.926 5.999 0.000) 6.674 1.718 ( 2.926 5.999 0.000) 6.674 1.782 ( -1.330 7.237 0.000) 7.359 1.782 ( 1.330 7.237 0.000) 7.359 1.906 ( -1.896 -4.500 0.000) 4.883 1.906 ( 1.896 -4.500 0.000) 4.883 2.000 ( -3.861 -4.403 0.000) 5.856 2.000 ( 3.861 -4.403 0.000) 5.856 2.085 ( -2.254 0.965 0.000) 2.452 2.085 ( 2.254 0.965 0.000) 2.452 2.161 ( -3.229 -2.689 0.000) 4.202 2.161 ( 3.229 -2.689 0.000) 4.202 2.217 ( -1.299 -5.349 0.000) 5.504 2.217 ( 1.299 -5.349 0.000) 5.504 2.301 ( -2.378 -7.910 0.000) 8.259 2.301 ( 2.378 -7.910 0.000) 8.259 2.527 ( -2.017 1.287 0.000) 2.392 2.527 ( 2.017 1.287 0.000) 2.392 2.590 ( -1.240 0.910 0.000) 1.538 2.590 ( 1.240 0.910 0.000) 1.538 2.633 ( -2.025 -1.353 0.000) 2.435 2.633 ( 2.025 -1.353 0.000) 2.435 2.695 ( -2.155 -1.038 0.000) 2.392 2.695 ( 2.155 -1.038 0.000) 2.392 2.861 ( -0.258 0.300 0.000) 0.395 2.861 ( 0.258 0.300 0.000) 0.395 2.929 ( -2.259 12.754 0.000) 12.952 2.929 ( 2.259 12.754 0.000) 12.952 3.070 ( -2.336 2.583 0.000) 3.483 3.070 ( 2.336 2.583 0.000) 3.483 3.127 ( -1.101 -2.159 0.000) 2.423 3.127 ( 1.101 -2.159 0.000) 2.423 3.206 ( -1.048 1.069 0.000) 1.497 3.206 ( 1.048 1.069 0.000) 1.497 3.304 ( -2.075 3.099 0.000) 3.729 3.304 ( 2.075 3.099 0.000) 3.729 3.365 ( -1.229 3.623 0.000) 3.825 3.365 ( 1.229 3.623 0.000) 3.825 3.387 ( -3.597 0.689 0.000) 3.662 3.387 ( 3.597 0.689 0.000) 3.662 3.476 ( -0.534 -0.160 0.000) 0.558 3.476 ( 0.534 -0.160 0.000) 0.558 3.496 ( -0.384 0.529 0.000) 0.654 3.496 ( 0.384 0.529 0.000) 0.654 3.540 ( -1.413 0.335 0.000) 1.452 3.540 ( 1.413 0.335 0.000) 1.452 3.608 ( -0.041 -0.111 0.000) 0.118 3.608 ( 0.041 -0.111 0.000) 0.118 3.651 ( -1.389 0.683 0.000) 1.548 3.651 ( 1.389 0.683 0.000) 1.548 3.722 ( -2.550 -2.497 0.000) 3.569 3.722 ( 2.550 -2.497 0.000) 3.569 3.782 ( -0.328 0.155 0.000) 0.363 3.782 ( 0.328 0.155 0.000) 0.363 3.800 ( -0.634 -2.812 0.000) 2.883 3.800 ( 0.634 -2.812 0.000) 2.883 3.939 ( -1.030 -3.431 0.000) 3.582 3.939 ( 1.030 -3.431 0.000) 3.582 4.050 ( -1.726 -4.000 0.000) 4.357 4.050 ( 1.726 -4.000 0.000) 4.357 4.113 ( -0.793 -0.576 0.000) 0.980 4.113 ( 0.793 -0.576 0.000) 0.980 4.149 ( -1.534 -4.142 0.000) 4.417 4.149 ( 1.534 -4.142 0.000) 4.417 4.326 ( -0.977 1.734 0.000) 1.991 4.326 ( 0.977 1.734 0.000) 1.991 4.436 ( -2.155 -2.306 0.000) 3.156 4.436 ( 2.155 -2.306 0.000) 3.156 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 0.000 6.340 0.000) 6.340 1.346 ( 0.000 3.942 0.000) 3.942 1.355 ( 0.000 2.962 0.000) 2.962 1.384 ( 0.000 1.447 0.000) 1.447 1.398 ( 0.000 -0.394 0.000) 0.394 1.433 ( 0.000 -2.901 0.000) 2.901 1.439 ( 0.000 2.035 0.000) 2.035 1.447 ( 0.000 -1.419 0.000) 1.419 1.535 ( 0.000 1.052 0.000) 1.052 1.535 ( 0.000 0.878 0.000) 0.878 1.568 ( 0.000 3.389 0.000) 3.389 1.583 ( 0.000 -2.169 0.000) 2.169 1.599 ( 0.000 -0.426 0.000) 0.426 1.635 ( 0.000 -3.531 0.000) 3.531 1.642 ( 0.000 6.306 0.000) 6.306 1.698 ( 0.000 -0.934 0.000) 0.934 1.713 ( 0.000 3.917 0.000) 3.917 1.739 ( 0.000 -1.792 0.000) 1.792 1.775 ( 0.000 -5.107 0.000) 5.107 1.845 ( 0.000 5.798 0.000) 5.798 1.893 ( 0.000 2.756 0.000) 2.756 1.901 ( 0.000 -8.144 0.000) 8.144 1.963 ( 0.000 9.763 0.000) 9.763 2.007 ( 0.000 1.489 0.000) 1.489 2.085 ( 0.000 -0.093 0.000) 0.093 2.092 ( 0.000 7.092 0.000) 7.092 2.104 ( 0.000 7.680 0.000) 7.680 2.144 ( 0.000 3.560 0.000) 3.560 2.210 ( 0.000 -3.929 0.000) 3.929 2.229 ( 0.000 -10.867 0.000) 10.867 2.248 ( 0.000 5.457 0.000) 5.457 2.326 ( 0.000 -0.075 0.000) 0.075 2.391 ( 0.000 -7.160 0.000) 7.160 2.402 ( 0.000 -1.072 0.000) 1.072 2.425 ( 0.000 -9.416 0.000) 9.416 2.453 ( 0.000 -5.137 0.000) 5.137 2.495 ( 0.000 -1.783 0.000) 1.783 2.538 ( 0.000 -4.767 0.000) 4.767 2.647 ( 0.000 -2.367 0.000) 2.367 2.655 ( 0.000 -4.360 0.000) 4.360 2.958 ( 0.000 9.163 0.000) 9.163 3.049 ( 0.000 0.755 0.000) 0.755 3.049 ( 0.000 0.773 0.000) 0.773 3.077 ( 0.000 6.374 0.000) 6.374 3.103 ( 0.000 -4.213 0.000) 4.213 3.115 ( 0.000 9.247 0.000) 9.247 3.181 ( 0.000 -3.166 0.000) 3.166 3.200 ( 0.000 6.176 0.000) 6.176 3.317 ( 0.000 2.130 0.000) 2.130 3.320 ( 0.000 6.278 0.000) 6.278 3.359 ( 0.000 1.032 0.000) 1.032 3.361 ( 0.000 -1.110 0.000) 1.110 3.373 ( 0.000 0.348 0.000) 0.348 3.390 ( 0.000 1.324 0.000) 1.324 3.431 ( 0.000 -0.894 0.000) 0.894 3.431 ( 0.000 0.469 0.000) 0.469 3.474 ( 0.000 2.200 0.000) 2.200 3.485 ( 0.000 -0.527 0.000) 0.527 3.502 ( 0.000 -1.388 0.000) 1.388 3.507 ( 0.000 -0.660 0.000) 0.660 3.538 ( 0.000 2.417 0.000) 2.417 3.592 ( 0.000 1.709 0.000) 1.709 3.604 ( 0.000 -1.111 0.000) 1.111 3.605 ( 0.000 -1.921 0.000) 1.921 3.609 ( 0.000 0.312 0.000) 0.312 3.640 ( 0.000 -4.391 0.000) 4.391 3.647 ( 0.000 1.734 0.000) 1.734 3.714 ( 0.000 2.004 0.000) 2.004 3.740 ( 0.000 -2.621 0.000) 2.621 3.803 ( 0.000 2.228 0.000) 2.228 3.803 ( 0.000 5.050 0.000) 5.050 3.858 ( 0.000 -6.893 0.000) 6.893 3.860 ( 0.000 -0.645 0.000) 0.645 3.867 ( 0.000 -3.050 0.000) 3.050 3.884 ( 0.000 -3.099 0.000) 3.099 3.916 ( 0.000 -4.434 0.000) 4.434 4.038 ( 0.000 0.422 0.000) 0.422 4.095 ( 0.000 -3.834 0.000) 3.834 4.104 ( 0.000 1.414 0.000) 1.414 4.148 ( 0.000 -2.855 0.000) 2.855 4.340 ( 0.000 0.705 0.000) 0.705 4.356 ( 0.000 -0.828 0.000) 0.828 4.377 ( 0.000 0.703 0.000) 0.703 4.403 ( 0.000 -2.112 0.000) 2.112 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -0.469 5.014 0.000) 5.036 1.308 ( -1.798 2.328 0.000) 2.942 1.336 ( -3.347 0.436 0.000) 3.376 1.356 ( -2.408 -0.888 0.000) 2.566 1.400 ( 1.000 1.911 0.000) 2.156 1.423 ( -1.514 3.017 0.000) 3.375 1.427 ( -0.301 0.837 0.000) 0.889 1.447 ( -0.486 2.260 0.000) 2.312 1.530 ( 0.755 3.421 0.000) 3.503 1.569 ( -0.404 0.703 0.000) 0.811 1.587 ( 2.323 -1.296 0.000) 2.660 1.589 ( 0.638 3.728 0.000) 3.782 1.598 ( 0.489 -1.029 0.000) 1.139 1.644 ( 2.842 -0.232 0.000) 2.852 1.647 ( 0.267 5.221 0.000) 5.228 1.720 ( 3.373 -2.108 0.000) 3.977 1.722 ( -1.126 -0.071 0.000) 1.128 1.771 ( 1.943 -4.395 0.000) 4.806 1.798 ( 3.704 -0.620 0.000) 3.756 1.847 ( -1.116 3.260 0.000) 3.446 1.877 ( -2.861 2.757 0.000) 3.973 1.918 ( 1.350 -6.278 0.000) 6.421 1.939 ( 0.028 9.949 0.000) 9.949 1.956 ( -3.790 -1.154 0.000) 3.962 2.031 ( -3.284 -5.158 0.000) 6.114 2.075 ( -2.124 3.822 0.000) 4.373 2.118 ( -2.405 2.031 0.000) 3.148 2.153 ( -4.893 -8.413 0.000) 9.732 2.191 ( 4.187 4.819 0.000) 6.384 2.237 ( 2.855 1.001 0.000) 3.025 2.258 ( 1.108 5.937 0.000) 6.039 2.301 ( -1.576 2.639 0.000) 3.074 2.436 ( 3.295 -3.516 0.000) 4.819 2.464 ( 5.007 -2.621 0.000) 5.651 2.492 ( 5.099 -6.428 0.000) 8.205 2.493 ( 3.681 -4.852 0.000) 6.091 2.525 ( 2.952 -3.455 0.000) 4.544 2.567 ( 2.469 -6.135 0.000) 6.613 2.601 ( -3.845 -1.576 0.000) 4.155 2.647 ( -1.500 -4.672 0.000) 4.907 2.955 ( -1.097 7.293 0.000) 7.375 2.972 ( -4.335 3.460 0.000) 5.547 3.028 ( -2.275 -1.818 0.000) 2.912 3.076 ( -2.289 -1.731 0.000) 2.870 3.123 ( 2.591 4.254 0.000) 4.981 3.135 ( 0.760 5.429 0.000) 5.482 3.171 ( -1.085 5.782 0.000) 5.883 3.185 ( -0.207 -0.804 0.000) 0.830 3.258 ( -3.227 2.786 0.000) 4.264 3.303 ( -2.339 6.262 0.000) 6.685 3.362 ( -0.602 -4.420 0.000) 4.461 3.362 ( 0.194 1.462 0.000) 1.475 3.373 ( 0.783 1.054 0.000) 1.312 3.412 ( 1.661 1.753 0.000) 2.415 3.450 ( -0.533 1.775 0.000) 1.853 3.454 ( -0.960 1.009 0.000) 1.393 3.461 ( -0.303 4.671 0.000) 4.680 3.471 ( 2.220 -0.030 0.000) 2.220 3.495 ( -0.024 -2.262 0.000) 2.262 3.505 ( -0.706 0.324 0.000) 0.777 3.549 ( 0.489 0.264 0.000) 0.556 3.582 ( -1.136 2.338 0.000) 2.599 3.587 ( -0.353 -2.970 0.000) 2.990 3.610 ( -0.211 -0.196 0.000) 0.288 3.617 ( 0.813 -1.746 0.000) 1.926 3.636 ( -0.431 0.744 0.000) 0.860 3.645 ( 0.462 -3.218 0.000) 3.251 3.707 ( -2.008 -5.151 0.000) 5.528 3.754 ( 1.812 3.917 0.000) 4.316 3.789 ( -2.000 2.566 0.000) 3.253 3.802 ( 0.350 2.601 0.000) 2.625 3.827 ( -0.284 0.331 0.000) 0.436 3.859 ( -0.370 -4.302 0.000) 4.318 3.871 ( -1.280 -2.150 0.000) 2.502 3.895 ( 2.615 -5.600 0.000) 6.181 3.949 ( 0.979 -5.768 0.000) 5.850 4.055 ( 2.021 1.166 0.000) 2.334 4.100 ( 0.433 -2.741 0.000) 2.775 4.106 ( 0.103 0.883 0.000) 0.889 4.137 ( -1.277 -2.197 0.000) 2.541 4.343 ( 0.433 1.046 0.000) 1.132 4.368 ( 1.093 -1.309 0.000) 1.706 4.370 ( -0.675 0.995 0.000) 1.202 4.401 ( -0.322 -2.210 0.000) 2.233 ======================= Grid point 27 (18/36) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -1.421 2.492 0.000) 2.869 1.278 ( 1.421 2.492 0.000) 2.869 1.312 ( -1.421 -0.545 0.000) 1.522 1.312 ( 1.421 -0.545 0.000) 1.522 1.413 ( -0.010 4.132 0.000) 4.132 1.413 ( 0.010 4.132 0.000) 4.132 1.427 ( -0.949 2.503 0.000) 2.677 1.427 ( 0.949 2.503 0.000) 2.677 1.550 ( -1.239 2.023 0.000) 2.372 1.550 ( 1.239 2.023 0.000) 2.372 1.604 ( -0.056 0.302 0.000) 0.307 1.604 ( 0.056 0.302 0.000) 0.307 1.624 ( -2.357 4.251 0.000) 4.860 1.624 ( 2.357 4.251 0.000) 4.860 1.712 ( -2.019 0.846 0.000) 2.189 1.712 ( 2.019 0.846 0.000) 2.189 1.771 ( -3.362 -0.132 0.000) 3.365 1.771 ( 3.362 -0.132 0.000) 3.365 1.826 ( -3.952 -1.968 0.000) 4.415 1.826 ( 3.952 -1.968 0.000) 4.415 1.882 ( -4.643 -2.807 0.000) 5.426 1.882 ( 4.643 -2.807 0.000) 5.426 1.941 ( -1.004 0.051 0.000) 1.005 1.941 ( 1.004 0.051 0.000) 1.005 2.019 ( -2.860 -0.964 0.000) 3.018 2.019 ( 2.860 -0.964 0.000) 3.018 2.092 ( -0.600 -2.277 0.000) 2.354 2.092 ( 0.600 -2.277 0.000) 2.354 2.262 ( -2.990 4.383 0.000) 5.306 2.262 ( 2.990 4.383 0.000) 5.306 2.273 ( -0.311 3.227 0.000) 3.242 2.273 ( 0.311 3.227 0.000) 3.242 2.503 ( -3.435 -0.597 0.000) 3.486 2.503 ( 3.435 -0.597 0.000) 3.486 2.542 ( -0.547 -3.572 0.000) 3.614 2.542 ( 0.547 -3.572 0.000) 3.614 2.561 ( -0.666 -3.452 0.000) 3.516 2.561 ( 0.666 -3.452 0.000) 3.516 2.607 ( -2.387 -6.567 0.000) 6.988 2.607 ( 2.387 -6.567 0.000) 6.988 2.927 ( -0.297 4.965 0.000) 4.974 2.927 ( 0.297 4.965 0.000) 4.974 3.021 ( -2.161 -3.670 0.000) 4.259 3.021 ( 2.161 -3.670 0.000) 4.259 3.158 ( -0.842 2.742 0.000) 2.869 3.158 ( 0.842 2.742 0.000) 2.869 3.164 ( -1.545 4.515 0.000) 4.772 3.164 ( 1.545 4.515 0.000) 4.772 3.248 ( -2.302 5.548 0.000) 6.007 3.248 ( 2.302 5.548 0.000) 6.007 3.359 ( -0.319 -1.940 0.000) 1.966 3.359 ( 0.319 -1.940 0.000) 1.966 3.410 ( -2.676 2.718 0.000) 3.815 3.410 ( 2.676 2.718 0.000) 3.815 3.438 ( -1.432 3.450 0.000) 3.735 3.438 ( 1.432 3.450 0.000) 3.735 3.470 ( -2.062 -0.574 0.000) 2.140 3.470 ( 2.062 -0.574 0.000) 2.140 3.510 ( -0.719 -1.439 0.000) 1.608 3.510 ( 0.719 -1.439 0.000) 1.608 3.551 ( -1.556 2.096 0.000) 2.610 3.551 ( 1.556 2.096 0.000) 2.610 3.599 ( -0.839 -1.009 0.000) 1.313 3.599 ( 0.839 -1.009 0.000) 1.313 3.633 ( -0.333 -1.342 0.000) 1.382 3.633 ( 0.333 -1.342 0.000) 1.382 3.665 ( -2.054 -3.826 0.000) 4.343 3.665 ( 2.054 -3.826 0.000) 4.343 3.766 ( -0.266 2.042 0.000) 2.059 3.766 ( 0.266 2.042 0.000) 2.059 3.828 ( -1.247 4.065 0.000) 4.252 3.828 ( 1.247 4.065 0.000) 4.252 3.850 ( -0.052 -4.841 0.000) 4.842 3.850 ( 0.052 -4.841 0.000) 4.842 3.938 ( -1.759 -5.946 0.000) 6.201 3.938 ( 1.759 -5.946 0.000) 6.201 4.100 ( -2.145 -0.229 0.000) 2.157 4.100 ( 2.145 -0.229 0.000) 2.157 4.107 ( -0.464 -0.831 0.000) 0.951 4.107 ( 0.464 -0.831 0.000) 0.951 4.356 ( -0.814 1.294 0.000) 1.528 4.356 ( 0.814 1.294 0.000) 1.528 4.389 ( -1.015 -1.999 0.000) 2.242 4.389 ( 1.015 -1.999 0.000) 2.242 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 0.000 15.791) 15.791 0.398 ( 0.000 0.000 18.130) 18.130 0.648 ( 0.000 0.000 -8.595) 8.595 0.684 ( 0.000 0.000 27.167) 27.167 0.743 ( 0.000 0.000 -14.155) 14.155 1.042 ( 0.000 0.000 8.957) 8.957 1.063 ( 0.000 0.000 3.585) 3.585 1.075 ( 0.000 0.000 4.074) 4.074 1.106 ( 0.000 0.000 3.080) 3.080 1.147 ( 0.000 0.000 -3.788) 3.788 1.223 ( 0.000 0.000 4.319) 4.319 1.260 ( 0.000 0.000 0.268) 0.268 1.283 ( 0.000 0.000 0.044) 0.044 1.288 ( 0.000 0.000 -6.423) 6.423 1.301 ( 0.000 0.000 -1.216) 1.216 1.314 ( 0.000 0.000 -17.766) 17.766 1.333 ( 0.000 0.000 -8.407) 8.407 1.360 ( 0.000 0.000 -5.878) 5.878 1.446 ( 0.000 0.000 11.046) 11.046 1.668 ( 0.000 0.000 4.414) 4.414 1.759 ( 0.000 0.000 -5.493) 5.493 1.860 ( 0.000 0.000 -1.550) 1.550 1.900 ( 0.000 0.000 0.903) 0.903 1.926 ( 0.000 0.000 -1.331) 1.331 1.937 ( 0.000 0.000 -2.316) 2.316 1.971 ( 0.000 0.000 -4.230) 4.230 2.126 ( 0.000 0.000 0.726) 0.726 2.132 ( 0.000 0.000 0.013) 0.013 2.145 ( 0.000 0.000 -0.935) 0.935 2.188 ( 0.000 0.000 -8.061) 8.061 2.234 ( 0.000 0.000 5.732) 5.732 2.353 ( 0.000 0.000 -3.247) 3.247 2.362 ( 0.000 0.000 3.747) 3.747 2.394 ( 0.000 0.000 5.363) 5.363 2.519 ( 0.000 0.000 -1.672) 1.672 2.547 ( 0.000 0.000 -1.473) 1.473 2.639 ( 0.000 0.000 1.006) 1.006 2.642 ( 0.000 0.000 1.964) 1.964 2.775 ( 0.000 0.000 3.251) 3.251 2.776 ( 0.000 0.000 0.343) 0.343 2.791 ( 0.000 0.000 -1.078) 1.078 2.841 ( 0.000 0.000 0.970) 0.970 2.865 ( 0.000 0.000 2.021) 2.021 2.896 ( 0.000 0.000 -0.847) 0.847 2.910 ( 0.000 0.000 1.794) 1.794 3.000 ( 0.000 0.000 -6.462) 6.462 3.003 ( 0.000 0.000 2.827) 2.827 3.036 ( 0.000 0.000 -0.721) 0.721 3.038 ( 0.000 0.000 -1.336) 1.336 3.056 ( 0.000 0.000 3.345) 3.345 3.062 ( 0.000 0.000 -2.014) 2.014 3.085 ( 0.000 0.000 -0.283) 0.283 3.211 ( 0.000 0.000 2.566) 2.566 3.247 ( 0.000 0.000 -0.576) 0.576 3.281 ( 0.000 0.000 0.461) 0.461 3.290 ( 0.000 0.000 0.070) 0.070 3.296 ( 0.000 0.000 -0.394) 0.394 3.312 ( 0.000 0.000 -2.482) 2.482 3.329 ( 0.000 0.000 0.916) 0.916 3.347 ( 0.000 0.000 0.971) 0.971 3.351 ( 0.000 0.000 2.453) 2.453 3.358 ( 0.000 0.000 -0.821) 0.821 3.383 ( 0.000 0.000 -1.525) 1.525 3.404 ( 0.000 0.000 -2.299) 2.299 3.459 ( 0.000 0.000 3.954) 3.954 3.542 ( 0.000 0.000 -2.652) 2.652 3.600 ( 0.000 0.000 2.167) 2.167 3.631 ( 0.000 0.000 -0.858) 0.858 3.767 ( 0.000 0.000 1.566) 1.566 3.782 ( 0.000 0.000 0.159) 0.159 3.854 ( 0.000 0.000 2.919) 2.919 3.951 ( 0.000 0.000 -5.540) 5.540 3.971 ( 0.000 0.000 2.520) 2.520 4.053 ( 0.000 0.000 -4.694) 4.694 4.162 ( 0.000 0.000 2.084) 2.084 4.236 ( 0.000 0.000 -3.352) 3.352 4.318 ( 0.000 0.000 1.223) 1.223 4.319 ( 0.000 0.000 1.325) 1.325 4.366 ( 0.000 0.000 4.048) 4.048 4.453 ( 0.000 0.000 6.283) 6.283 4.495 ( 0.000 0.000 -7.190) 7.190 4.563 ( 0.000 0.000 -3.733) 3.733 4.878 ( 0.000 0.000 6.712) 6.712 5.001 ( 0.000 0.000 -4.445) 4.445 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 11.700 0.000 10.860) 15.964 0.517 ( 10.982 0.000 13.150) 17.133 0.708 ( 5.932 0.000 -9.342) 11.066 0.789 ( 3.882 0.000 -10.761) 11.439 0.850 ( 15.031 0.000 21.470) 26.209 0.925 ( -8.676 0.000 8.609) 12.223 0.988 ( -6.781 0.000 2.678) 7.290 1.000 ( -6.083 0.000 1.306) 6.221 1.090 ( -5.541 0.000 -5.304) 7.670 1.154 ( 3.057 0.000 6.256) 6.963 1.216 ( 0.432 0.000 4.380) 4.401 1.270 ( -1.049 0.000 -0.805) 1.322 1.278 ( -3.577 0.000 1.585) 3.913 1.298 ( 0.794 0.000 0.420) 0.898 1.301 ( 1.036 0.000 0.163) 1.048 1.330 ( 3.183 0.000 -6.211) 6.979 1.371 ( 1.801 0.000 -7.742) 7.948 1.410 ( 6.036 0.000 -18.272) 19.243 1.448 ( -1.146 0.000 6.104) 6.210 1.644 ( -2.708 0.000 -1.192) 2.958 1.690 ( -5.497 0.000 5.368) 7.684 1.869 ( -0.673 0.000 -5.925) 5.963 1.923 ( -1.742 0.000 -1.128) 2.075 1.932 ( 3.247 0.000 0.850) 3.357 1.957 ( 3.117 0.000 -1.281) 3.370 1.958 ( -3.749 0.000 -2.191) 4.342 2.072 ( -5.151 0.000 0.855) 5.222 2.090 ( -3.513 0.000 0.809) 3.605 2.098 ( -4.123 0.000 0.354) 4.138 2.110 ( -3.426 0.000 -0.960) 3.558 2.161 ( -6.259 0.000 -4.355) 7.625 2.180 ( -4.836 0.000 -9.617) 10.765 2.418 ( 0.755 0.000 6.259) 6.304 2.456 ( 2.929 0.000 0.063) 2.930 2.577 ( 0.401 0.000 0.911) 0.995 2.590 ( -0.133 0.000 2.216) 2.220 2.621 ( 4.448 0.000 5.772) 7.287 2.716 ( 4.901 0.000 -2.740) 5.614 2.801 ( 2.272 0.000 0.169) 2.278 2.804 ( 0.644 0.000 1.986) 2.088 2.812 ( 1.921 0.000 -0.887) 2.115 2.836 ( -4.975 0.000 -0.495) 4.999 2.868 ( 0.197 0.000 1.637) 1.649 2.876 ( 3.037 0.000 2.144) 3.718 2.895 ( -0.325 0.000 -0.844) 0.904 2.949 ( 0.599 0.000 -2.360) 2.434 3.001 ( -0.141 0.000 2.582) 2.586 3.018 ( -1.185 0.000 0.261) 1.214 3.040 ( -2.033 0.000 2.688) 3.370 3.046 ( 0.318 0.000 -1.639) 1.670 3.060 ( -0.233 0.000 -2.083) 2.096 3.086 ( -0.780 0.000 -1.317) 1.531 3.214 ( 0.375 0.000 2.503) 2.531 3.246 ( -0.284 0.000 0.426) 0.512 3.269 ( -1.246 0.000 -0.258) 1.273 3.285 ( -1.039 0.000 -0.607) 1.203 3.318 ( -0.574 0.000 1.028) 1.177 3.343 ( 1.797 0.000 -1.549) 2.373 3.343 ( 0.908 0.000 0.472) 1.023 3.354 ( 0.666 0.000 0.483) 0.823 3.359 ( 0.047 0.000 -0.542) 0.544 3.380 ( -0.372 0.000 -1.304) 1.356 3.405 ( 3.063 0.000 0.155) 3.067 3.439 ( 0.218 0.000 -1.355) 1.373 3.484 ( 7.868 0.000 2.510) 8.259 3.565 ( 4.702 0.000 -2.869) 5.508 3.642 ( 3.167 0.000 2.518) 4.046 3.668 ( 2.793 0.000 1.051) 2.984 3.777 ( -0.183 0.000 4.424) 4.427 3.804 ( 1.044 0.000 2.228) 2.460 3.869 ( -3.758 0.000 0.418) 3.781 3.876 ( 1.574 0.000 0.557) 1.670 3.992 ( -4.567 0.000 -3.529) 5.772 3.999 ( -0.899 0.000 -3.546) 3.658 4.084 ( -4.490 0.000 -1.852) 4.857 4.121 ( -8.158 0.000 -4.494) 9.314 4.319 ( 0.029 0.000 3.530) 3.530 4.343 ( -1.313 0.000 4.734) 4.913 4.370 ( 2.569 0.000 -1.083) 2.788 4.461 ( -2.595 0.000 -5.339) 5.936 4.581 ( 8.476 0.000 1.208) 8.562 4.627 ( 5.471 0.000 -1.987) 5.821 4.839 ( -3.788 0.000 4.657) 6.003 4.890 ( -8.230 0.000 1.428) 8.353 ======================= Grid point 57 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -11.778 0.000 8.420) 14.479 0.711 ( 11.778 0.000 8.420) 14.479 0.734 ( -10.769 0.000 6.452) 12.554 0.734 ( 10.769 0.000 6.452) 12.554 0.847 ( -8.023 0.000 -3.931) 8.934 0.847 ( 8.023 0.000 -3.931) 8.934 0.971 ( -6.011 0.000 -7.744) 9.803 0.971 ( 6.011 0.000 -7.744) 9.803 1.201 ( -6.866 0.000 6.962) 9.778 1.201 ( 6.866 0.000 6.962) 9.778 1.239 ( -1.750 0.000 2.468) 3.025 1.239 ( 1.750 0.000 2.468) 3.025 1.239 ( -13.201 0.000 10.502) 16.869 1.239 ( 13.201 0.000 10.502) 16.869 1.310 ( -0.197 0.000 -0.133) 0.238 1.310 ( 0.197 0.000 -0.133) 0.238 1.380 ( -1.147 0.000 -5.247) 5.371 1.380 ( 1.147 0.000 -5.247) 5.371 1.542 ( -5.116 0.000 -8.306) 9.756 1.542 ( 5.116 0.000 -8.306) 9.756 1.753 ( -9.745 0.000 -1.986) 9.945 1.753 ( 9.745 0.000 -1.986) 9.945 1.894 ( -2.486 0.000 -5.075) 5.651 1.894 ( 2.486 0.000 -5.075) 5.651 2.004 ( -3.128 0.000 0.249) 3.138 2.004 ( 3.128 0.000 0.249) 3.138 2.038 ( -3.013 0.000 -0.514) 3.057 2.038 ( 3.013 0.000 -0.514) 3.057 2.062 ( -1.029 0.000 -0.683) 1.235 2.062 ( 1.029 0.000 -0.683) 1.235 2.115 ( -1.493 0.000 -3.806) 4.089 2.115 ( 1.493 0.000 -3.806) 4.089 2.456 ( -3.088 0.000 4.821) 5.725 2.456 ( 3.088 0.000 4.821) 5.725 2.572 ( -2.611 0.000 -1.202) 2.875 2.572 ( 2.611 0.000 -1.202) 2.875 2.718 ( -5.021 0.000 3.815) 6.306 2.718 ( 5.021 0.000 3.815) 6.306 2.789 ( -2.218 0.000 -0.838) 2.372 2.789 ( 2.218 0.000 -0.838) 2.372 2.834 ( -0.522 0.000 -0.046) 0.524 2.834 ( 0.522 0.000 -0.046) 0.524 2.878 ( -1.219 0.000 -0.161) 1.229 2.878 ( 1.219 0.000 -0.161) 1.229 2.970 ( -4.820 0.000 0.915) 4.906 2.970 ( 4.820 0.000 0.915) 4.906 3.002 ( -0.404 0.000 1.758) 1.804 3.002 ( 0.404 0.000 1.758) 1.804 3.027 ( -4.853 0.000 -0.141) 4.855 3.027 ( 4.853 0.000 -0.141) 4.855 3.053 ( -0.467 0.000 -1.941) 1.996 3.053 ( 0.467 0.000 -1.941) 1.996 3.228 ( -1.156 0.000 2.149) 2.440 3.228 ( 1.156 0.000 2.149) 2.440 3.267 ( -0.710 0.000 -1.053) 1.270 3.267 ( 0.710 0.000 -1.053) 1.270 3.334 ( -1.950 0.000 0.240) 1.965 3.334 ( 1.950 0.000 0.240) 1.965 3.355 ( -0.403 0.000 0.194) 0.448 3.355 ( 0.403 0.000 0.194) 0.448 3.369 ( -0.756 0.000 -0.731) 1.052 3.369 ( 0.756 0.000 -0.731) 1.052 3.430 ( -1.507 0.000 -2.270) 2.725 3.430 ( 1.507 0.000 -2.270) 2.725 3.639 ( -6.152 0.000 4.031) 7.355 3.639 ( 6.152 0.000 4.031) 7.355 3.677 ( -1.675 0.000 1.106) 2.007 3.677 ( 1.675 0.000 1.106) 2.007 3.768 ( -2.602 0.000 3.972) 4.748 3.768 ( 2.602 0.000 3.972) 4.748 3.871 ( -7.156 0.000 -2.321) 7.523 3.871 ( 7.156 0.000 -2.321) 7.523 3.970 ( -6.236 0.000 -1.173) 6.346 3.970 ( 6.236 0.000 -1.173) 6.346 4.028 ( -2.942 0.000 -6.185) 6.849 4.028 ( 2.942 0.000 -6.185) 6.849 4.324 ( -0.655 0.000 3.996) 4.050 4.324 ( 0.655 0.000 3.996) 4.050 4.412 ( -2.388 0.000 -3.474) 4.215 4.412 ( 2.388 0.000 -3.474) 4.215 4.705 ( -1.722 0.000 1.591) 2.344 4.705 ( 1.722 0.000 1.591) 2.344 4.774 ( -0.942 0.000 1.507) 1.777 4.774 ( 0.942 0.000 1.507) 1.777 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 12.882 9.815) 16.195 0.509 ( 0.000 10.814 11.333) 15.665 0.733 ( 0.000 7.312 -10.727) 12.982 0.802 ( 0.000 3.574 -14.044) 14.491 0.981 ( 0.000 21.980 19.052) 29.088 1.049 ( 0.000 2.746 6.157) 6.742 1.094 ( 0.000 2.364 3.499) 4.223 1.120 ( 0.000 4.034 -0.123) 4.035 1.186 ( 0.000 3.373 -2.906) 4.452 1.199 ( 0.000 6.978 5.475) 8.870 1.244 ( 0.000 4.399 2.907) 5.273 1.246 ( 0.000 0.146 0.729) 0.744 1.295 ( 0.000 0.707 -2.300) 2.407 1.322 ( 0.000 3.070 -3.749) 4.845 1.335 ( 0.000 3.921 -3.356) 5.161 1.379 ( 0.000 8.181 -3.366) 8.846 1.468 ( 0.000 5.751 -0.765) 5.802 1.471 ( 0.000 7.046 -1.751) 7.260 1.563 ( 0.000 12.548 -1.313) 12.616 1.680 ( 0.000 -3.933 -0.991) 4.056 1.762 ( 0.000 7.024 6.748) 9.740 1.829 ( 0.000 -2.993 -2.543) 3.927 1.892 ( 0.000 0.431 -8.200) 8.211 1.897 ( 0.000 1.748 -2.610) 3.141 1.970 ( 0.000 -0.196 0.812) 0.836 2.011 ( 0.000 2.869 -3.479) 4.510 2.111 ( 0.000 -1.408 0.436) 1.474 2.111 ( 0.000 -1.188 0.734) 1.396 2.147 ( 0.000 0.567 -0.730) 0.925 2.203 ( 0.000 1.760 -7.841) 8.036 2.341 ( 0.000 9.202 6.084) 11.032 2.371 ( 0.000 1.475 3.172) 3.498 2.394 ( 0.000 1.792 -0.672) 1.913 2.425 ( 0.000 -0.326 4.532) 4.544 2.486 ( 0.000 -5.371 -2.169) 5.792 2.502 ( 0.000 3.327 -5.664) 6.568 2.634 ( 0.000 -0.351 2.299) 2.326 2.643 ( 0.000 0.489 3.492) 3.526 2.703 ( 0.000 -4.009 2.351) 4.648 2.733 ( 0.000 -4.791 -0.152) 4.794 2.740 ( 0.000 -4.188 0.403) 4.208 2.794 ( 0.000 -3.751 -3.041) 4.829 2.875 ( 0.000 -2.807 2.769) 3.943 2.901 ( 0.000 -2.020 0.215) 2.031 2.943 ( 0.000 2.727 -1.201) 2.980 2.964 ( 0.000 1.384 0.808) 1.602 2.981 ( 0.000 4.886 -0.409) 4.904 2.998 ( 0.000 2.495 -0.325) 2.517 3.096 ( 0.000 3.032 0.960) 3.180 3.134 ( 0.000 4.135 1.457) 4.384 3.150 ( 0.000 3.987 0.920) 4.091 3.155 ( 0.000 5.436 -0.776) 5.491 3.206 ( 0.000 -1.468 0.191) 1.480 3.241 ( 0.000 -1.595 -3.769) 4.092 3.316 ( 0.000 7.162 1.439) 7.305 3.325 ( 0.000 1.629 -0.828) 1.827 3.327 ( 0.000 1.144 0.098) 1.148 3.355 ( 0.000 5.073 -1.701) 5.351 3.402 ( 0.000 6.598 1.626) 6.795 3.415 ( 0.000 6.797 0.098) 6.798 3.429 ( 0.000 2.716 3.167) 4.172 3.486 ( 0.000 6.906 2.989) 7.525 3.514 ( 0.000 6.154 -1.986) 6.467 3.536 ( 0.000 1.149 -2.431) 2.688 3.543 ( 0.000 9.633 1.259) 9.715 3.586 ( 0.000 5.547 -2.619) 6.134 3.602 ( 0.000 0.300 1.427) 1.458 3.652 ( 0.000 3.735 -4.052) 5.511 3.757 ( 0.000 -1.489 1.585) 2.175 3.776 ( 0.000 -1.213 -0.038) 1.214 3.842 ( 0.000 -0.678 3.666) 3.729 3.950 ( 0.000 0.216 -5.719) 5.723 3.979 ( 0.000 1.140 1.433) 1.831 4.037 ( 0.000 -1.235 -3.560) 3.768 4.133 ( 0.000 -3.192 1.051) 3.360 4.182 ( 0.000 -5.159 -3.142) 6.040 4.273 ( 0.000 -3.789 2.266) 4.415 4.307 ( 0.000 -4.931 4.803) 6.883 4.351 ( 0.000 1.474 -5.157) 5.364 4.412 ( 0.000 -3.385 6.419) 7.257 4.435 ( 0.000 -5.072 -6.273) 8.067 4.520 ( 0.000 -3.880 -3.586) 5.283 4.779 ( 0.000 -8.201 4.697) 9.451 4.829 ( 0.000 -10.957 1.645) 11.080 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.25 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 8.170 8.721 9.669) 15.372 0.611 ( 9.885 9.168 7.581) 15.468 0.773 ( 4.211 5.997 -8.128) 10.943 0.856 ( 5.147 4.138 -12.049) 13.740 0.954 ( -8.085 4.106 5.966) 10.855 1.024 ( -5.438 4.370 0.211) 6.980 1.034 ( -6.747 6.064 3.347) 9.670 1.072 ( 0.737 8.401 5.004) 9.807 1.162 ( 2.893 10.280 6.728) 12.622 1.204 ( 1.099 4.456 3.202) 5.596 1.234 ( 0.302 3.331 4.510) 5.615 1.282 ( -0.353 1.906 -0.734) 2.073 1.293 ( -0.191 2.676 -0.003) 2.683 1.358 ( 3.970 3.661 -2.104) 5.795 1.369 ( 2.706 3.414 -3.488) 5.581 1.399 ( 1.503 6.597 -0.987) 6.838 1.442 ( -1.824 6.389 2.402) 7.065 1.514 ( 3.616 8.016 -4.471) 9.865 1.577 ( 0.357 9.966 -5.437) 11.358 1.653 ( -3.346 -0.678 -1.493) 3.726 1.733 ( -1.167 6.128 6.104) 8.728 1.839 ( -1.187 -2.368 -2.387) 3.566 1.879 ( 0.954 -0.131 -2.287) 2.482 1.917 ( 1.340 0.888 -3.954) 4.268 1.941 ( -4.651 -0.147 0.454) 4.676 1.980 ( -4.917 -1.558 -2.955) 5.944 2.037 ( -2.058 1.298 0.828) 2.570 2.109 ( -2.916 0.595 -3.135) 4.323 2.144 ( -0.865 2.117 0.197) 2.296 2.156 ( -3.483 3.480 -0.340) 4.935 2.221 ( -3.419 6.292 -1.795) 7.382 2.281 ( -6.247 7.200 -6.447) 11.508 2.418 ( 0.804 -0.124 4.068) 4.148 2.450 ( 2.162 -0.644 -0.726) 2.370 2.535 ( 3.278 -2.843 1.620) 4.632 2.570 ( -1.356 -1.727 0.100) 2.198 2.615 ( 2.182 0.497 6.173) 6.566 2.670 ( 1.623 -2.169 -0.067) 2.710 2.705 ( -0.184 -5.756 1.120) 5.867 2.739 ( -0.509 -3.827 -0.202) 3.866 2.787 ( 1.873 -4.640 -0.716) 5.055 2.799 ( 3.690 -3.071 -0.777) 4.863 2.855 ( -1.556 -1.224 4.118) 4.569 2.913 ( 0.429 -3.059 -0.437) 3.119 2.937 ( 1.250 3.487 0.048) 3.705 2.970 ( 0.680 3.685 -1.992) 4.244 2.984 ( 0.765 4.141 1.070) 4.345 3.015 ( 0.453 3.394 -0.961) 3.556 3.087 ( -0.595 3.444 1.237) 3.707 3.120 ( -0.910 4.577 -0.282) 4.675 3.136 ( -1.230 4.018 0.714) 4.262 3.145 ( -1.059 4.055 -0.383) 4.209 3.235 ( 2.391 -1.300 0.565) 2.780 3.275 ( 1.474 -0.115 -2.624) 3.012 3.301 ( 0.202 2.789 0.105) 2.798 3.328 ( -0.571 2.460 -2.124) 3.300 3.366 ( 1.322 5.287 0.531) 5.476 3.376 ( 2.313 4.821 -0.202) 5.351 3.398 ( -0.526 6.638 1.381) 6.801 3.418 ( 0.475 5.446 0.241) 5.472 3.445 ( 1.038 2.728 2.610) 3.915 3.484 ( 0.181 6.353 -0.165) 6.358 3.507 ( -1.511 6.179 -0.376) 6.372 3.513 ( -3.172 5.824 -1.123) 6.726 3.567 ( 3.707 6.891 0.376) 7.834 3.594 ( 5.425 3.658 -1.941) 6.825 3.647 ( 3.139 0.632 2.087) 3.822 3.683 ( 2.493 1.364 -0.352) 2.863 3.769 ( 0.461 -1.369 3.017) 3.345 3.787 ( 0.315 -1.450 1.829) 2.355 3.865 ( 3.038 -0.953 1.305) 3.441 3.883 ( -4.915 1.876 0.376) 5.275 3.992 ( -4.226 0.032 -3.163) 5.278 4.001 ( -0.578 0.190 -4.122) 4.167 4.067 ( -4.168 -1.304 -1.629) 4.661 4.086 ( -6.814 -3.330 -3.385) 8.306 4.297 ( -0.550 -3.864 4.488) 5.947 4.306 ( -0.857 -2.228 1.098) 2.628 4.329 ( 1.703 -2.674 -0.129) 3.173 4.411 ( -2.220 -4.429 -5.321) 7.270 4.513 ( 6.889 -5.585 1.790) 9.047 4.567 ( 4.255 -5.255 -2.147) 7.094 4.748 ( -3.129 -7.751 3.193) 8.948 4.767 ( -5.465 -9.086 2.595) 10.916 ======================= Grid point 62 (24/36) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -6.623 6.064 6.491) 11.080 0.761 ( 6.623 6.064 6.491) 11.080 0.827 ( -6.276 5.603 3.836) 9.246 0.827 ( 6.276 5.603 3.836) 9.246 0.898 ( -4.878 4.809 -2.346) 7.240 0.898 ( 4.878 4.809 -2.346) 7.240 0.994 ( -6.100 3.352 -8.049) 10.641 0.994 ( 6.100 3.352 -8.049) 10.641 1.223 ( -1.283 2.625 4.594) 5.445 1.223 ( 1.283 2.625 4.594) 5.445 1.282 ( -0.394 2.708 0.270) 2.750 1.282 ( 0.394 2.708 0.270) 2.750 1.348 ( -8.467 8.750 7.187) 14.139 1.348 ( 8.467 8.750 7.187) 14.139 1.408 ( -1.720 6.439 0.784) 6.710 1.408 ( 1.720 6.439 0.784) 6.710 1.461 ( -6.478 7.734 -0.655) 10.110 1.461 ( 6.478 7.734 -0.655) 10.110 1.603 ( -2.591 5.678 -4.834) 7.895 1.603 ( 2.591 5.678 -4.834) 7.895 1.790 ( -6.549 1.914 -0.360) 6.832 1.790 ( 6.549 1.914 -0.360) 6.832 1.852 ( -0.919 -0.275 -2.722) 2.886 1.852 ( 0.919 -0.275 -2.722) 2.886 1.942 ( -1.475 -2.095 -0.852) 2.700 1.942 ( 1.475 -2.095 -0.852) 2.700 2.042 ( -2.294 2.296 -2.783) 4.276 2.042 ( 2.294 2.296 -2.783) 4.276 2.132 ( -0.438 3.077 -0.475) 3.144 2.132 ( 0.438 3.077 -0.475) 3.144 2.206 ( -1.645 6.707 -3.799) 7.882 2.206 ( 1.645 6.707 -3.799) 7.882 2.463 ( -3.403 0.630 3.331) 4.804 2.463 ( 3.403 0.630 3.331) 4.804 2.536 ( -2.656 -2.884 -1.414) 4.168 2.536 ( 2.656 -2.884 -1.414) 4.168 2.679 ( -2.378 -2.659 2.759) 4.510 2.679 ( 2.378 -2.659 2.759) 4.510 2.702 ( -0.747 -4.114 1.043) 4.310 2.702 ( 0.747 -4.114 1.043) 4.310 2.825 ( -1.213 -3.335 1.800) 3.979 2.825 ( 1.213 -3.335 1.800) 3.979 2.884 ( -3.386 -2.969 -0.735) 4.563 2.884 ( 3.386 -2.969 -0.735) 4.563 2.974 ( -1.796 3.535 0.199) 3.970 2.974 ( 1.796 3.535 0.199) 3.970 3.002 ( -1.918 4.081 -1.242) 4.677 3.002 ( 1.918 4.081 -1.242) 4.677 3.098 ( -1.783 4.202 0.735) 4.624 3.098 ( 1.783 4.202 0.735) 4.624 3.126 ( -0.501 3.688 0.360) 3.739 3.126 ( 0.501 3.688 0.360) 3.739 3.273 ( -1.529 0.600 0.026) 1.643 3.273 ( 1.529 0.600 0.026) 1.643 3.313 ( -0.863 2.063 -2.635) 3.457 3.313 ( 0.863 2.063 -2.635) 3.457 3.381 ( -0.797 5.796 1.255) 5.984 3.381 ( 0.797 5.796 1.255) 5.984 3.409 ( -1.088 6.788 -0.286) 6.880 3.409 ( 1.088 6.788 -0.286) 6.880 3.470 ( -1.556 3.884 0.611) 4.228 3.470 ( 1.556 3.884 0.611) 4.228 3.489 ( -0.567 7.002 -1.169) 7.121 3.489 ( 0.567 7.002 -1.169) 7.121 3.666 ( -4.244 1.157 3.081) 5.370 3.666 ( 4.244 1.157 3.081) 5.370 3.692 ( -0.213 1.748 2.002) 2.666 3.692 ( 0.213 1.748 2.002) 2.666 3.770 ( -3.251 -0.365 1.956) 3.812 3.770 ( 3.251 -0.365 1.956) 3.812 3.866 ( -7.212 0.576 -1.622) 7.415 3.866 ( 7.212 0.576 -1.622) 7.415 3.957 ( -6.076 -1.613 -0.536) 6.310 3.957 ( 6.076 -1.613 -0.536) 6.310 4.021 ( -2.483 0.255 -5.774) 6.291 4.021 ( 2.483 0.255 -5.774) 6.291 4.292 ( -0.317 -2.875 3.263) 4.361 4.292 ( 0.317 -2.875 3.263) 4.361 4.368 ( -2.259 -3.881 -3.269) 5.554 4.368 ( 2.259 -3.881 -3.269) 5.554 4.620 ( -2.526 -7.248 1.869) 7.900 4.620 ( 2.526 -7.248 1.869) 7.900 4.689 ( -0.839 -7.005 1.007) 7.127 4.689 ( 0.839 -7.005 1.007) 7.127 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 14.778 0.465) 14.785 0.796 ( 0.000 14.042 4.310) 14.688 0.894 ( 0.000 6.191 -8.813) 10.771 0.917 ( 0.000 9.508 -6.272) 11.390 1.154 ( 0.000 6.546 2.602) 7.044 1.164 ( 0.000 4.031 2.605) 4.799 1.215 ( 0.000 4.567 -0.562) 4.601 1.230 ( 0.000 5.348 -2.631) 5.960 1.279 ( 0.000 3.067 1.182) 3.287 1.295 ( 0.000 2.940 1.858) 3.478 1.331 ( 0.000 4.028 1.276) 4.225 1.386 ( 0.000 7.937 3.870) 8.830 1.388 ( 0.000 4.171 -1.710) 4.508 1.447 ( 0.000 8.597 1.193) 8.679 1.494 ( 0.000 13.147 6.694) 14.753 1.514 ( 0.000 2.959 3.014) 4.224 1.545 ( 0.000 4.340 0.365) 4.356 1.635 ( 0.000 -0.423 5.473) 5.489 1.669 ( 0.000 4.136 -3.566) 5.461 1.702 ( 0.000 5.222 -2.227) 5.677 1.878 ( 0.000 3.774 0.444) 3.801 1.904 ( 0.000 2.258 -3.203) 3.918 1.935 ( 0.000 2.003 -0.486) 2.061 1.954 ( 0.000 5.668 -2.735) 6.293 2.027 ( 0.000 8.554 1.064) 8.620 2.051 ( 0.000 0.999 -1.453) 1.763 2.111 ( 0.000 3.319 3.169) 4.589 2.128 ( 0.000 5.442 -1.981) 5.792 2.204 ( 0.000 4.235 -4.198) 5.963 2.246 ( 0.000 -1.533 -7.995) 8.141 2.345 ( 0.000 0.342 -0.219) 0.406 2.347 ( 0.000 -3.923 1.085) 4.070 2.435 ( 0.000 1.144 1.320) 1.746 2.477 ( 0.000 5.829 -0.156) 5.831 2.525 ( 0.000 5.164 0.783) 5.223 2.537 ( 0.000 -6.351 -2.237) 6.734 2.567 ( 0.000 -4.840 1.186) 4.983 2.589 ( 0.000 -5.263 1.907) 5.598 2.683 ( 0.000 0.425 0.767) 0.877 2.687 ( 0.000 0.782 -0.394) 0.876 2.730 ( 0.000 6.841 0.491) 6.859 2.743 ( 0.000 -0.290 -1.502) 1.529 2.830 ( 0.000 -2.312 2.225) 3.209 2.836 ( 0.000 -0.801 1.675) 1.857 3.010 ( 0.000 2.636 1.109) 2.860 3.041 ( 0.000 3.460 -1.128) 3.639 3.053 ( 0.000 1.773 -1.212) 2.148 3.068 ( 0.000 2.746 -2.637) 3.807 3.143 ( 0.000 2.288 4.016) 4.622 3.194 ( 0.000 1.734 1.253) 2.139 3.204 ( 0.000 2.471 1.132) 2.717 3.227 ( 0.000 2.063 1.375) 2.479 3.228 ( 0.000 1.647 -0.234) 1.664 3.282 ( 0.000 4.754 -4.354) 6.447 3.352 ( 0.000 1.612 0.467) 1.678 3.356 ( 0.000 1.615 -0.373) 1.657 3.422 ( 0.000 1.703 2.689) 3.183 3.441 ( 0.000 2.937 0.910) 3.075 3.486 ( 0.000 4.031 -0.039) 4.031 3.515 ( 0.000 0.147 -2.110) 2.115 3.574 ( 0.000 6.273 1.933) 6.564 3.587 ( 0.000 3.918 -0.915) 4.023 3.599 ( 0.000 0.653 -0.041) 0.654 3.603 ( 0.000 1.123 -1.138) 1.599 3.616 ( 0.000 3.826 1.488) 4.105 3.636 ( 0.000 2.234 0.476) 2.284 3.694 ( 0.000 -3.594 0.978) 3.725 3.698 ( 0.000 -0.700 1.279) 1.458 3.728 ( 0.000 1.645 0.139) 1.651 3.753 ( 0.000 4.962 -1.491) 5.181 3.848 ( 0.000 1.511 4.776) 5.009 3.962 ( 0.000 0.193 -3.724) 3.729 4.003 ( 0.000 -6.108 -2.047) 6.441 4.012 ( 0.000 -2.475 -0.275) 2.490 4.036 ( 0.000 -0.876 -1.344) 1.604 4.068 ( 0.000 -0.648 -5.121) 5.162 4.182 ( 0.000 -6.281 1.879) 6.556 4.194 ( 0.000 -3.922 1.037) 4.056 4.330 ( 0.000 -3.119 0.705) 3.198 4.343 ( 0.000 -2.204 -2.126) 3.062 4.352 ( 0.000 -2.052 2.014) 2.875 4.416 ( 0.000 -5.704 -1.988) 6.040 4.598 ( 0.000 -8.212 3.488) 8.922 4.648 ( 0.000 -6.320 -0.725) 6.361 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.25 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 3.732 11.279 3.360) 12.346 0.861 ( 4.924 13.386 1.926) 14.393 0.931 ( 3.381 7.505 -6.051) 10.216 0.946 ( 3.148 6.498 -7.097) 10.124 1.093 ( -5.906 8.072 2.109) 10.222 1.125 ( -5.922 6.079 0.381) 8.495 1.135 ( -4.152 5.104 1.806) 6.823 1.190 ( -4.373 4.699 -3.827) 7.473 1.288 ( 0.718 5.146 2.078) 5.596 1.317 ( 1.685 3.245 2.154) 4.243 1.352 ( 0.913 4.628 0.003) 4.717 1.371 ( -1.401 5.241 2.661) 6.043 1.403 ( 2.759 2.988 -0.260) 4.076 1.454 ( 0.388 6.130 -1.472) 6.316 1.511 ( -0.637 2.774 1.507) 3.221 1.524 ( 0.981 4.187 1.764) 4.648 1.559 ( 2.612 12.024 4.591) 13.133 1.634 ( 0.317 1.250 3.739) 3.956 1.681 ( 0.262 -0.974 0.632) 1.190 1.704 ( 0.295 5.291 -1.455) 5.495 1.850 ( -1.539 5.816 1.601) 6.226 1.890 ( -1.328 0.939 -0.044) 1.627 1.921 ( -1.119 2.394 -0.462) 2.683 1.955 ( -5.026 2.858 2.119) 6.158 1.976 ( 1.411 5.683 -3.153) 6.651 2.047 ( -0.942 10.098 -5.689) 11.629 2.113 ( 1.603 5.760 2.054) 6.322 2.173 ( 1.046 6.995 -2.767) 7.595 2.212 ( 2.050 4.056 -2.817) 5.347 2.247 ( -1.072 4.578 -3.701) 5.984 2.328 ( -1.519 1.154 0.671) 2.023 2.373 ( 2.155 -3.949 -1.975) 4.913 2.396 ( -3.312 2.042 -0.229) 3.897 2.429 ( -1.458 5.111 0.048) 5.315 2.499 ( -3.148 -5.189 -1.417) 6.232 2.536 ( -2.088 0.641 -3.301) 3.958 2.588 ( 2.387 -4.430 2.472) 5.606 2.630 ( 2.529 -0.448 0.463) 2.610 2.681 ( 1.190 -0.098 2.401) 2.681 2.694 ( 1.058 -0.913 0.062) 1.399 2.710 ( -1.205 1.766 1.226) 2.464 2.745 ( -0.104 -1.828 -1.709) 2.505 2.816 ( -0.886 -1.554 3.404) 3.845 2.837 ( -0.736 -2.638 1.448) 3.098 3.011 ( 1.012 2.929 1.607) 3.491 3.056 ( 0.837 3.402 -1.975) 4.021 3.085 ( 1.815 4.057 -0.396) 4.462 3.100 ( 1.936 3.664 -1.432) 4.384 3.140 ( -0.285 1.867 3.329) 3.827 3.190 ( -0.428 0.286 0.130) 0.531 3.192 ( -0.517 2.511 0.865) 2.705 3.211 ( -0.681 2.560 0.122) 2.652 3.251 ( 1.164 2.515 0.335) 2.792 3.298 ( 1.782 2.832 -3.986) 5.204 3.339 ( -1.180 1.843 1.241) 2.515 3.366 ( -0.022 1.999 -1.314) 2.392 3.432 ( 1.968 0.207 2.496) 3.185 3.459 ( 1.720 2.560 1.037) 3.253 3.490 ( -0.188 2.650 0.012) 2.657 3.515 ( 0.025 1.651 -0.802) 1.836 3.570 ( 0.290 4.519 1.473) 4.762 3.585 ( -0.330 4.865 0.652) 4.919 3.594 ( 0.216 0.509 -0.224) 0.597 3.614 ( 0.733 4.124 -1.778) 4.551 3.638 ( 1.847 -0.362 1.051) 2.156 3.660 ( 1.500 0.600 0.245) 1.634 3.703 ( 0.056 0.442 0.750) 0.872 3.708 ( 1.002 1.941 0.115) 2.187 3.720 ( 0.121 0.283 1.959) 1.983 3.770 ( 1.438 1.101 -1.235) 2.192 3.836 ( -0.890 -1.037 2.742) 3.063 3.919 ( -4.096 -1.807 -3.681) 5.796 3.995 ( 1.731 -1.840 -0.617) 2.600 4.009 ( -2.501 0.924 -1.021) 2.855 4.029 ( -2.519 1.877 -1.212) 3.367 4.052 ( 0.578 0.591 -3.269) 3.372 4.176 ( 0.155 -6.782 1.962) 7.062 4.215 ( 0.321 -5.892 -1.674) 6.134 4.305 ( -1.465 -0.712 0.696) 1.771 4.318 ( -1.057 -2.948 -0.634) 3.196 4.402 ( 3.345 -4.228 1.500) 5.596 4.436 ( 1.979 -6.595 -0.899) 6.944 4.573 ( -2.358 -7.941 2.347) 8.610 4.605 ( -4.040 -5.695 -0.259) 6.988 ======================= Grid point 67 (27/36) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -5.101 6.871 2.635) 8.954 0.911 ( 5.101 6.871 2.635) 8.954 0.969 ( -1.029 8.957 0.646) 9.039 0.969 ( 1.029 8.957 0.646) 9.039 1.036 ( -2.224 8.127 -3.289) 9.045 1.036 ( 2.224 8.127 -3.289) 9.045 1.099 ( -3.017 6.230 -3.900) 7.945 1.099 ( 3.017 6.230 -3.900) 7.945 1.315 ( -1.839 5.866 3.566) 7.106 1.315 ( 1.839 5.866 3.566) 7.106 1.359 ( -0.596 4.207 1.048) 4.376 1.359 ( 0.596 4.207 1.048) 4.376 1.463 ( -0.885 3.577 -2.167) 4.275 1.463 ( 0.885 3.577 -2.167) 4.275 1.496 ( -1.257 1.016 -0.637) 1.738 1.496 ( 1.257 1.016 -0.637) 1.738 1.624 ( -2.250 5.017 4.521) 7.118 1.624 ( 2.250 5.017 4.521) 7.118 1.693 ( -1.115 0.796 1.371) 1.938 1.693 ( 1.115 0.796 1.371) 1.938 1.865 ( -2.822 6.305 2.903) 7.493 1.865 ( 2.822 6.305 2.903) 7.493 1.892 ( -1.253 3.068 0.934) 3.443 1.892 ( 1.253 3.068 0.934) 3.443 2.015 ( -2.489 7.476 -4.739) 9.194 2.015 ( 2.489 7.476 -4.739) 9.194 2.153 ( -2.590 8.738 -0.659) 9.138 2.153 ( 2.590 8.738 -0.659) 9.138 2.238 ( -0.795 8.531 -1.928) 8.782 2.238 ( 0.795 8.531 -1.928) 8.782 2.324 ( -2.770 3.180 -2.519) 4.912 2.324 ( 2.770 3.180 -2.519) 4.912 2.430 ( -3.572 -5.329 -0.961) 6.487 2.430 ( 3.572 -5.329 -0.961) 6.487 2.470 ( -3.996 -0.540 -2.306) 4.646 2.470 ( 3.996 -0.540 -2.306) 4.646 2.632 ( -1.931 -1.041 1.441) 2.625 2.632 ( 1.931 -1.041 1.441) 2.625 2.700 ( -0.513 1.752 1.240) 2.207 2.700 ( 0.513 1.752 1.240) 2.207 2.734 ( -1.610 -4.121 0.372) 4.440 2.734 ( 1.610 -4.121 0.372) 4.440 2.813 ( -1.089 -3.047 2.479) 4.077 2.813 ( 1.089 -3.047 2.479) 4.077 3.047 ( -2.042 2.992 0.163) 3.626 3.047 ( 2.042 2.992 0.163) 3.626 3.097 ( -0.952 3.153 -0.575) 3.343 3.097 ( 0.952 3.153 -0.575) 3.343 3.167 ( -2.216 2.370 1.133) 3.437 3.167 ( 2.216 2.370 1.133) 3.437 3.196 ( -0.997 3.172 0.043) 3.325 3.196 ( 0.997 3.172 0.043) 3.325 3.296 ( -3.122 1.979 1.359) 3.938 3.296 ( 3.122 1.979 1.359) 3.938 3.340 ( -2.214 1.724 -3.297) 4.329 3.340 ( 2.214 1.724 -3.297) 4.329 3.471 ( -1.798 0.255 1.511) 2.362 3.471 ( 1.798 0.255 1.511) 2.362 3.501 ( -1.665 2.965 0.428) 3.427 3.501 ( 1.665 2.965 0.428) 3.427 3.580 ( -0.474 4.379 1.539) 4.666 3.580 ( 0.474 4.379 1.539) 4.666 3.612 ( -1.374 2.235 -1.426) 2.986 3.612 ( 1.374 2.235 -1.426) 2.986 3.667 ( -1.123 0.011 0.226) 1.145 3.667 ( 1.123 0.011 0.226) 1.145 3.702 ( -0.576 -1.031 0.521) 1.291 3.702 ( 0.576 -1.031 0.521) 1.291 3.762 ( -2.479 1.877 2.052) 3.726 3.762 ( 2.479 1.877 2.052) 3.726 3.852 ( -2.754 -3.491 -3.428) 5.615 3.852 ( 2.754 -3.491 -3.428) 5.615 3.987 ( -1.028 5.244 1.512) 5.554 3.987 ( 1.028 5.244 1.512) 5.554 4.036 ( -2.093 0.319 -2.745) 3.467 4.036 ( 2.093 0.319 -2.745) 3.467 4.194 ( -1.695 -6.498 -0.317) 6.723 4.194 ( 1.695 -6.498 -0.317) 6.723 4.301 ( -0.645 -1.642 -0.497) 1.833 4.301 ( 0.645 -1.642 -0.497) 1.833 4.459 ( -1.282 -7.025 1.803) 7.365 4.459 ( 1.282 -7.025 1.803) 7.365 4.542 ( -0.781 -5.983 0.010) 6.034 4.542 ( 0.781 -5.983 0.010) 6.034 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 8.874 0.006) 8.874 1.088 ( 0.000 12.664 -4.573) 13.465 1.089 ( 0.000 11.731 -0.402) 11.738 1.107 ( 0.000 9.413 -1.582) 9.545 1.265 ( 0.000 5.434 2.688) 6.063 1.292 ( 0.000 5.452 -0.121) 5.453 1.296 ( 0.000 4.637 2.525) 5.280 1.339 ( 0.000 5.019 -0.896) 5.098 1.360 ( 0.000 4.051 -0.516) 4.083 1.378 ( 0.000 4.096 3.066) 5.116 1.425 ( 0.000 4.285 -0.054) 4.286 1.484 ( 0.000 5.524 -2.112) 5.914 1.520 ( 0.000 3.139 0.682) 3.213 1.525 ( 0.000 1.923 0.536) 1.996 1.603 ( 0.000 7.772 -0.336) 7.779 1.608 ( 0.000 0.794 1.160) 1.406 1.629 ( 0.000 6.781 1.834) 7.025 1.646 ( 0.000 0.153 0.966) 0.978 1.745 ( 0.000 1.860 0.990) 2.107 1.787 ( 0.000 0.906 1.697) 1.924 1.854 ( 0.000 -4.375 -0.753) 4.440 1.931 ( 0.000 0.837 -2.956) 3.073 1.945 ( 0.000 -0.929 1.954) 2.164 2.001 ( 0.000 -1.401 -3.638) 3.898 2.023 ( 0.000 -5.880 1.951) 6.195 2.087 ( 0.000 -5.413 -4.611) 7.111 2.190 ( 0.000 7.413 5.702) 9.352 2.261 ( 0.000 -1.950 -0.104) 1.953 2.274 ( 0.000 -3.055 -0.567) 3.107 2.306 ( 0.000 -2.282 4.301) 4.869 2.347 ( 0.000 8.204 -2.354) 8.535 2.406 ( 0.000 0.082 -5.416) 5.416 2.444 ( 0.000 6.782 -2.361) 7.182 2.445 ( 0.000 7.018 0.637) 7.046 2.529 ( 0.000 4.229 2.837) 5.092 2.560 ( 0.000 2.357 1.686) 2.898 2.595 ( 0.000 2.050 -2.529) 3.255 2.596 ( 0.000 3.316 -1.142) 3.507 2.688 ( 0.000 -1.243 0.127) 1.249 2.690 ( 0.000 0.313 -0.136) 0.341 2.730 ( 0.000 -1.678 -3.163) 3.581 2.743 ( 0.000 -1.535 -3.317) 3.655 2.871 ( 0.000 1.855 2.514) 3.124 2.884 ( 0.000 2.812 2.753) 3.935 3.032 ( 0.000 0.278 2.560) 2.575 3.082 ( 0.000 0.346 -0.517) 0.622 3.084 ( 0.000 2.138 -0.148) 2.143 3.113 ( 0.000 2.237 -3.112) 3.832 3.213 ( 0.000 3.813 3.480) 5.162 3.220 ( 0.000 1.577 1.266) 2.022 3.263 ( 0.000 3.162 -0.880) 3.282 3.267 ( 0.000 2.375 3.792) 4.474 3.268 ( 0.000 1.740 -1.186) 2.106 3.365 ( 0.000 3.002 -3.448) 4.571 3.393 ( 0.000 1.824 1.377) 2.285 3.399 ( 0.000 2.742 0.939) 2.899 3.446 ( 0.000 1.191 2.255) 2.550 3.469 ( 0.000 -0.452 2.357) 2.400 3.526 ( 0.000 0.853 -1.707) 1.908 3.531 ( 0.000 0.157 -0.635) 0.654 3.551 ( 0.000 -1.290 0.032) 1.290 3.552 ( 0.000 -3.257 -0.300) 3.271 3.606 ( 0.000 -2.029 -0.061) 2.030 3.613 ( 0.000 -4.446 1.155) 4.593 3.634 ( 0.000 -1.096 0.430) 1.177 3.648 ( 0.000 0.754 -2.261) 2.383 3.676 ( 0.000 1.330 0.534) 1.433 3.682 ( 0.000 0.685 -0.584) 0.901 3.783 ( 0.000 1.192 2.499) 2.769 3.839 ( 0.000 2.040 -1.029) 2.285 3.864 ( 0.000 -2.013 -0.499) 2.074 3.877 ( 0.000 -3.823 -1.326) 4.046 3.939 ( 0.000 0.687 -0.699) 0.980 3.956 ( 0.000 -1.223 -1.547) 1.972 4.013 ( 0.000 -3.158 2.407) 3.971 4.064 ( 0.000 -4.812 -1.165) 4.951 4.112 ( 0.000 0.233 -2.085) 2.098 4.139 ( 0.000 -0.989 -3.790) 3.917 4.274 ( 0.000 -4.457 0.637) 4.502 4.293 ( 0.000 -1.386 -0.915) 1.661 4.332 ( 0.000 -0.986 2.089) 2.310 4.347 ( 0.000 0.877 0.776) 1.171 4.460 ( 0.000 -4.824 4.622) 6.681 4.541 ( 0.000 -4.547 -2.574) 5.225 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.25 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.100 9.285 0.169) 9.288 1.067 ( 0.100 8.073 -3.475) 8.790 1.129 ( 1.964 9.417 -0.508) 9.633 1.135 ( 2.240 11.435 -1.138) 11.708 1.213 ( -4.562 4.434 2.379) 6.792 1.269 ( -2.181 5.905 -0.415) 6.309 1.278 ( -2.449 7.025 -0.695) 7.472 1.293 ( -2.504 6.200 -2.097) 7.008 1.382 ( 1.443 3.424 3.620) 5.188 1.400 ( 2.853 4.909 -0.008) 5.678 1.438 ( 0.774 4.273 0.774) 4.411 1.471 ( -0.767 4.927 0.416) 5.004 1.516 ( -0.868 5.368 1.257) 5.581 1.531 ( -0.139 1.315 -0.276) 1.351 1.569 ( -2.158 3.386 1.217) 4.196 1.597 ( -1.311 5.896 -2.061) 6.382 1.634 ( -0.125 1.903 2.006) 2.767 1.672 ( 2.042 1.520 1.163) 2.799 1.692 ( -3.502 0.096 4.011) 5.325 1.767 ( -1.932 1.881 0.716) 2.790 1.869 ( 1.403 -2.823 -1.797) 3.629 1.922 ( -0.008 0.179 -1.555) 1.565 1.958 ( -0.749 -0.757 -1.520) 1.856 1.973 ( -1.532 0.403 -1.118) 1.939 2.057 ( 2.878 -4.547 -0.313) 5.390 2.087 ( 1.044 -2.080 -2.288) 3.263 2.234 ( -0.466 -3.400 1.329) 3.680 2.259 ( 5.539 5.625 3.970) 8.837 2.302 ( -0.556 -5.950 -2.930) 6.655 2.353 ( 4.259 3.344 1.808) 5.709 2.377 ( 2.849 5.932 -0.069) 6.581 2.395 ( -0.084 1.096 -4.018) 4.165 2.447 ( -1.389 4.855 0.674) 5.094 2.467 ( 1.237 7.670 -0.259) 7.774 2.492 ( -0.458 6.240 1.338) 6.399 2.566 ( 0.295 1.432 3.138) 3.462 2.578 ( -1.256 4.362 -3.780) 5.907 2.636 ( 1.876 -1.035 -1.853) 2.833 2.670 ( -2.236 -3.844 -0.267) 4.455 2.690 ( 0.976 2.179 1.202) 2.673 2.697 ( -2.750 1.187 -1.823) 3.507 2.750 ( 0.361 2.036 -4.356) 4.822 2.833 ( -3.379 2.201 2.967) 5.007 2.842 ( -2.425 1.731 1.888) 3.527 3.042 ( 1.166 0.132 2.471) 2.736 3.092 ( 0.560 -0.043 -1.553) 1.651 3.129 ( 2.720 0.650 -0.692) 2.881 3.142 ( 0.839 -0.015 -0.839) 1.187 3.186 ( -1.734 2.509 2.408) 3.886 3.204 ( -2.130 1.771 0.921) 2.919 3.242 ( 1.367 2.517 0.313) 2.881 3.248 ( 0.161 1.817 -1.165) 2.165 3.305 ( 1.155 2.236 1.031) 2.720 3.349 ( -1.469 1.601 -1.369) 2.568 3.395 ( -0.204 2.957 2.845) 4.108 3.419 ( -0.821 2.730 0.451) 2.886 3.434 ( 1.608 0.524 1.649) 2.362 3.484 ( -0.035 0.759 -0.935) 1.205 3.505 ( -0.403 -0.465 0.998) 1.173 3.534 ( -0.190 -0.788 -0.560) 0.986 3.550 ( -0.398 -1.181 -0.404) 1.311 3.551 ( 0.435 -3.362 -0.603) 3.443 3.606 ( 0.273 -1.886 1.363) 2.343 3.613 ( -0.041 -1.578 0.553) 1.672 3.642 ( 0.321 -1.150 0.024) 1.195 3.662 ( -0.313 0.302 1.879) 1.929 3.682 ( 2.931 -0.017 -2.205) 3.668 3.727 ( 2.808 -0.491 -1.846) 3.396 3.772 ( -0.557 1.531 1.662) 2.327 3.820 ( -2.161 2.052 -1.833) 3.499 3.832 ( -1.808 -1.053 0.882) 2.271 3.859 ( -1.884 -2.206 -1.681) 3.352 3.965 ( 2.217 -1.043 -0.155) 2.455 3.985 ( 2.497 -1.494 -2.132) 3.608 4.045 ( 0.917 -2.764 1.534) 3.291 4.061 ( 0.964 -3.731 0.439) 3.878 4.108 ( -1.969 1.398 -2.365) 3.380 4.117 ( -0.235 -1.690 -2.758) 3.243 4.262 ( -0.890 -4.048 0.216) 4.150 4.278 ( -1.339 -1.882 -0.944) 2.495 4.342 ( 0.949 -1.357 2.731) 3.194 4.366 ( 1.371 0.266 1.305) 1.912 4.444 ( -1.116 -4.173 3.231) 5.394 4.516 ( -2.599 -3.596 -2.528) 5.106 ======================= Grid point 72 (30/36) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -2.055 7.033 -0.022) 7.327 1.054 ( 2.055 7.033 -0.022) 7.327 1.165 ( -0.988 8.929 -0.287) 8.988 1.165 ( 0.988 8.929 -0.287) 8.988 1.178 ( -2.692 5.491 -2.715) 6.691 1.178 ( 2.692 5.491 -2.715) 6.691 1.271 ( -0.590 9.438 -0.076) 9.457 1.271 ( 0.590 9.438 -0.076) 9.457 1.419 ( -2.327 2.322 2.668) 4.234 1.419 ( 2.327 2.322 2.668) 4.234 1.462 ( -2.360 5.823 -0.776) 6.331 1.462 ( 2.360 5.823 -0.776) 6.331 1.501 ( -1.558 2.685 1.735) 3.557 1.501 ( 1.558 2.685 1.735) 3.557 1.564 ( -1.767 5.132 -1.109) 5.539 1.564 ( 1.767 5.132 -1.109) 5.539 1.643 ( -1.548 0.705 3.827) 4.188 1.643 ( 1.548 0.705 3.827) 4.188 1.723 ( -2.742 1.437 0.931) 3.233 1.723 ( 2.742 1.437 0.931) 3.233 1.904 ( -2.315 -0.712 -3.537) 4.286 1.904 ( 2.315 -0.712 -3.537) 4.286 1.951 ( -1.383 -0.769 -0.173) 1.592 1.951 ( 1.383 -0.769 -0.173) 1.592 2.099 ( -1.152 -0.546 -1.153) 1.719 2.099 ( 1.152 -0.546 -1.153) 1.719 2.257 ( -2.957 -6.388 -1.127) 7.129 2.257 ( 2.957 -6.388 -1.127) 7.129 2.359 ( -4.634 7.345 1.702) 8.850 2.359 ( 4.634 7.345 1.702) 8.850 2.404 ( -0.860 4.999 0.836) 5.141 2.404 ( 0.860 4.999 0.836) 5.141 2.458 ( -1.928 -1.145 0.317) 2.265 2.458 ( 1.928 -1.145 0.317) 2.265 2.524 ( -3.700 12.108 -1.117) 12.710 2.524 ( 3.700 12.108 -1.117) 12.710 2.611 ( -3.525 -1.974 0.399) 4.060 2.611 ( 3.525 -1.974 0.399) 4.060 2.648 ( -1.613 -0.785 -2.319) 2.932 2.648 ( 1.613 -0.785 -2.319) 2.932 2.744 ( -2.686 2.737 0.377) 3.853 2.744 ( 2.686 2.737 0.377) 3.853 2.804 ( -1.478 1.085 0.484) 1.896 2.804 ( 1.478 1.085 0.484) 1.896 3.081 ( -2.845 0.358 2.077) 3.541 3.081 ( 2.845 0.358 2.077) 3.541 3.122 ( -1.450 0.070 -2.060) 2.520 3.122 ( 1.450 0.070 -2.060) 2.520 3.198 ( -0.658 0.006 1.121) 1.300 3.198 ( 0.658 0.006 1.121) 1.300 3.259 ( -0.221 2.891 -0.329) 2.918 3.259 ( 0.221 2.891 -0.329) 2.918 3.329 ( -0.983 0.739 0.951) 1.554 3.329 ( 0.983 0.739 0.951) 1.554 3.392 ( -1.502 2.873 0.401) 3.267 3.392 ( 1.502 2.873 0.401) 3.267 3.462 ( -1.082 0.084 -0.266) 1.118 3.462 ( 1.082 0.084 -0.266) 1.118 3.530 ( -0.772 -0.470 -0.128) 0.913 3.530 ( 0.772 -0.470 -0.128) 0.913 3.546 ( -0.893 -2.626 0.314) 2.791 3.546 ( 0.893 -2.626 0.314) 2.791 3.611 ( -0.143 -1.115 1.457) 1.840 3.611 ( 0.143 -1.115 1.457) 1.840 3.650 ( -0.694 -0.417 1.091) 1.358 3.650 ( 0.694 -0.417 1.091) 1.358 3.736 ( -2.258 -0.687 -3.048) 3.855 3.736 ( 2.258 -0.687 -3.048) 3.855 3.785 ( -1.170 0.665 0.474) 1.427 3.785 ( 1.170 0.665 0.474) 1.427 3.822 ( -1.284 0.340 -0.569) 1.445 3.822 ( 1.284 0.340 -0.569) 1.445 4.010 ( -2.501 -2.614 0.387) 3.639 4.010 ( 2.501 -2.614 0.387) 3.639 4.043 ( -3.386 -1.625 -2.900) 4.745 4.043 ( 3.386 -1.625 -2.900) 4.745 4.113 ( -1.511 0.212 0.549) 1.622 4.113 ( 1.511 0.212 0.549) 1.622 4.257 ( -0.569 -3.423 -0.695) 3.539 4.257 ( 0.569 -3.423 -0.695) 3.539 4.365 ( -1.338 -1.685 3.739) 4.314 4.365 ( 1.338 -1.685 3.739) 4.314 4.460 ( -2.816 -2.329 -1.515) 3.956 4.460 ( 2.816 -2.329 -1.515) 3.956 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.000 7.185 3.704) 8.083 1.264 ( 0.000 7.408 -0.029) 7.408 1.303 ( 0.000 8.011 0.440) 8.024 1.323 ( 0.000 7.003 -2.329) 7.380 1.343 ( 0.000 2.094 2.470) 3.238 1.371 ( 0.000 2.387 0.929) 2.561 1.390 ( 0.000 2.282 3.583) 4.248 1.436 ( 0.000 2.876 -2.561) 3.851 1.444 ( 0.000 3.817 0.229) 3.824 1.467 ( 0.000 7.295 -2.237) 7.630 1.499 ( 0.000 3.434 -0.088) 3.435 1.564 ( 0.000 0.731 -1.417) 1.595 1.581 ( 0.000 2.623 -0.713) 2.718 1.590 ( 0.000 1.286 0.177) 1.298 1.643 ( 0.000 6.904 1.020) 6.979 1.684 ( 0.000 4.240 -0.620) 4.285 1.693 ( 0.000 -5.146 -1.184) 5.281 1.721 ( 0.000 -4.448 -2.872) 5.295 1.776 ( 0.000 4.062 0.613) 4.108 1.790 ( 0.000 4.943 -0.563) 4.975 1.843 ( 0.000 3.428 4.483) 5.644 1.869 ( 0.000 -4.088 -0.547) 4.124 1.910 ( 0.000 -2.194 -2.692) 3.473 1.959 ( 0.000 3.228 -4.625) 5.640 2.012 ( 0.000 0.989 0.340) 1.046 2.016 ( 0.000 -0.223 1.835) 1.849 2.107 ( 0.000 -3.014 -1.467) 3.352 2.126 ( 0.000 -5.363 -0.591) 5.395 2.234 ( 0.000 -0.856 4.955) 5.028 2.306 ( 0.000 -2.350 -0.416) 2.387 2.418 ( 0.000 1.864 1.916) 2.673 2.445 ( 0.000 -5.316 -0.326) 5.326 2.459 ( 0.000 -7.718 5.942) 9.740 2.518 ( 0.000 -3.262 -0.405) 3.287 2.546 ( 0.000 -6.364 -2.608) 6.878 2.548 ( 0.000 -2.690 -1.340) 3.005 2.594 ( 0.000 -2.788 0.630) 2.859 2.608 ( 0.000 -1.483 0.063) 1.484 2.672 ( 0.000 -0.941 -0.472) 1.053 2.702 ( 0.000 0.633 -2.830) 2.900 2.819 ( 0.000 7.610 1.699) 7.797 2.866 ( 0.000 12.319 -2.944) 12.666 2.924 ( 0.000 5.836 -1.182) 5.955 2.930 ( 0.000 7.276 -0.764) 7.316 3.043 ( 0.000 0.909 1.686) 1.915 3.062 ( 0.000 -0.973 -0.577) 1.131 3.167 ( 0.000 4.803 0.326) 4.814 3.179 ( 0.000 4.392 -0.930) 4.489 3.228 ( 0.000 -2.040 1.140) 2.337 3.250 ( 0.000 -0.611 -0.921) 1.105 3.305 ( 0.000 1.481 0.830) 1.698 3.312 ( 0.000 4.011 0.353) 4.026 3.382 ( 0.000 5.740 2.383) 6.214 3.395 ( 0.000 -0.730 2.125) 2.247 3.430 ( 0.000 2.680 0.753) 2.784 3.440 ( 0.000 0.209 2.653) 2.661 3.462 ( 0.000 0.247 0.562) 0.614 3.470 ( 0.000 1.652 -1.251) 2.072 3.507 ( 0.000 1.221 0.849) 1.487 3.514 ( 0.000 -1.765 -0.452) 1.822 3.551 ( 0.000 -0.251 1.215) 1.241 3.558 ( 0.000 0.161 -0.008) 0.161 3.566 ( 0.000 1.479 -0.916) 1.740 3.593 ( 0.000 1.542 -1.559) 2.193 3.624 ( 0.000 -1.731 -2.123) 2.739 3.631 ( 0.000 0.433 -1.013) 1.102 3.682 ( 0.000 -0.618 -0.542) 0.821 3.706 ( 0.000 1.063 -1.588) 1.911 3.771 ( 0.000 -1.447 4.276) 4.514 3.793 ( 0.000 -2.303 0.818) 2.444 3.819 ( 0.000 -2.419 -1.023) 2.626 3.870 ( 0.000 -0.449 -4.524) 4.547 3.912 ( 0.000 -3.589 1.003) 3.727 3.938 ( 0.000 -2.945 1.235) 3.193 3.949 ( 0.000 -1.579 -1.957) 2.515 3.964 ( 0.000 -4.388 -1.124) 4.529 4.077 ( 0.000 -2.488 0.626) 2.566 4.112 ( 0.000 -1.952 -2.795) 3.410 4.189 ( 0.000 -3.555 3.106) 4.720 4.241 ( 0.000 -3.774 -1.213) 3.964 4.337 ( 0.000 0.394 1.367) 1.423 4.358 ( 0.000 -0.039 -0.400) 0.402 4.400 ( 0.000 -1.349 2.847) 3.150 4.454 ( 0.000 -3.629 -1.757) 4.032 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.25 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -0.871 6.753 1.978) 7.090 1.241 ( -2.814 7.388 -1.652) 8.077 1.285 ( -1.906 4.006 1.529) 4.693 1.308 ( 0.584 7.150 1.112) 7.260 1.326 ( -2.455 2.337 -1.413) 3.672 1.344 ( -1.807 5.442 -1.241) 5.867 1.392 ( 0.505 2.021 3.674) 4.224 1.423 ( 1.493 5.502 0.709) 5.745 1.462 ( -0.140 4.756 2.028) 5.173 1.495 ( 0.654 3.755 0.107) 3.813 1.517 ( -0.709 3.440 -0.428) 3.538 1.542 ( -2.039 0.567 -1.543) 2.619 1.583 ( 1.640 3.255 0.265) 3.655 1.597 ( 1.635 1.178 2.728) 3.392 1.637 ( -0.105 5.489 -1.092) 5.598 1.668 ( 0.590 1.026 0.225) 1.205 1.695 ( 0.240 0.759 -0.899) 1.201 1.731 ( -0.499 4.003 -2.302) 4.645 1.769 ( -0.813 3.518 -0.994) 3.745 1.807 ( 1.740 0.330 -3.177) 3.637 1.820 ( -1.938 3.773 -0.158) 4.244 1.856 ( -1.603 -2.989 0.188) 3.396 1.898 ( -1.575 -3.469 -1.452) 4.077 1.936 ( -1.556 -0.995 -4.578) 4.937 2.060 ( 3.626 2.923 2.004) 5.070 2.069 ( 3.501 1.125 -0.050) 3.678 2.128 ( 4.034 -2.923 -0.216) 4.986 2.170 ( 3.721 -4.363 -2.101) 6.107 2.242 ( 0.198 -2.443 3.732) 4.465 2.274 ( -2.508 -3.625 1.150) 4.556 2.385 ( -2.441 -7.950 4.535) 9.472 2.437 ( -4.373 -9.199 3.330) 10.717 2.485 ( 4.338 1.224 -0.291) 4.517 2.503 ( 0.508 -1.162 0.944) 1.581 2.569 ( 1.094 -1.020 -1.664) 2.237 2.577 ( 1.971 -1.540 -1.423) 2.878 2.606 ( 0.561 -2.189 0.658) 2.353 2.633 ( 2.005 -1.344 -1.902) 3.074 2.660 ( 0.126 -1.210 1.573) 1.988 2.710 ( 0.091 -2.711 -1.824) 3.269 2.832 ( 0.903 8.198 0.224) 8.250 2.861 ( -0.852 8.662 -1.931) 8.916 2.911 ( -1.137 8.267 -0.737) 8.378 2.916 ( -0.362 8.494 -1.698) 8.669 3.052 ( 0.933 1.026 1.057) 1.744 3.073 ( 0.923 -0.637 -1.059) 1.543 3.151 ( -1.931 2.123 0.528) 2.917 3.162 ( -1.767 2.449 -0.440) 3.052 3.210 ( -2.026 0.015 2.257) 3.033 3.258 ( -2.087 2.604 0.667) 3.403 3.262 ( 0.601 -0.693 -1.260) 1.559 3.283 ( -2.692 1.834 -2.021) 3.833 3.357 ( -0.006 3.431 2.571) 4.287 3.402 ( -1.172 3.597 -0.204) 3.789 3.444 ( 0.490 1.854 2.598) 3.229 3.453 ( 0.285 1.692 2.211) 2.798 3.466 ( 0.996 -0.009 1.286) 1.626 3.478 ( 0.606 -0.514 0.138) 0.807 3.499 ( -0.542 -0.040 0.239) 0.593 3.506 ( 0.007 0.001 -0.229) 0.229 3.540 ( -0.722 1.381 0.420) 1.614 3.557 ( -0.480 0.144 0.248) 0.559 3.581 ( 0.620 0.201 -1.330) 1.481 3.597 ( 0.322 0.392 -0.919) 1.050 3.639 ( 1.009 0.500 -0.174) 1.139 3.651 ( 2.273 -1.663 -2.211) 3.581 3.672 ( -0.704 -0.029 0.397) 0.809 3.711 ( -0.110 -0.907 -2.771) 2.918 3.769 ( 0.124 -0.943 2.779) 2.938 3.793 ( 0.301 -1.563 1.677) 2.312 3.815 ( -0.870 -1.991 -1.054) 2.415 3.830 ( -2.002 -1.418 -1.386) 2.818 3.929 ( 0.669 -2.203 0.514) 2.359 3.952 ( 1.045 -4.039 -1.090) 4.312 3.967 ( 0.480 -3.110 -0.989) 3.299 3.986 ( 2.286 -3.408 -2.434) 4.771 4.081 ( 0.768 -1.885 0.869) 2.213 4.107 ( -0.145 -1.282 -1.891) 2.289 4.181 ( -0.718 -3.349 2.516) 4.250 4.221 ( -1.987 -3.617 -0.780) 4.200 4.341 ( 0.542 0.374 1.888) 1.999 4.368 ( 0.353 -0.242 0.321) 0.535 4.396 ( 0.221 -1.119 1.602) 1.967 4.445 ( -0.946 -3.042 -1.857) 3.687 ======================= Grid point 77 (33/36) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -1.539 6.110 -0.250) 6.306 1.194 ( 1.539 6.110 -0.250) 6.306 1.276 ( -1.250 4.506 -1.194) 4.826 1.276 ( 1.250 4.506 -1.194) 4.826 1.326 ( -1.069 5.811 1.386) 6.069 1.326 ( 1.069 5.811 1.386) 6.069 1.420 ( -2.231 2.643 3.305) 4.784 1.420 ( 2.231 2.643 3.305) 4.784 1.468 ( -1.950 4.797 0.029) 5.178 1.468 ( 1.950 4.797 0.029) 5.178 1.517 ( -0.881 2.081 0.198) 2.268 1.517 ( 0.881 2.081 0.198) 2.268 1.624 ( -1.334 1.977 1.600) 2.872 1.624 ( 1.334 1.977 1.600) 2.872 1.651 ( -2.877 4.317 1.340) 5.358 1.651 ( 2.877 4.317 1.340) 5.358 1.708 ( -1.319 5.653 -1.044) 5.898 1.708 ( 1.319 5.653 -1.044) 5.898 1.779 ( -1.990 3.323 -1.750) 4.250 1.779 ( 1.990 3.323 -1.750) 4.250 1.845 ( -1.410 -2.354 -5.482) 6.130 1.845 ( 1.410 -2.354 -5.482) 6.130 1.882 ( -2.808 -3.622 -2.913) 5.431 1.882 ( 2.808 -3.622 -2.913) 5.431 2.117 ( -0.224 2.189 1.818) 2.854 2.117 ( 0.224 2.189 1.818) 2.854 2.184 ( -1.106 0.727 -0.258) 1.349 2.184 ( 1.106 0.727 -0.258) 1.349 2.259 ( -0.668 -8.111 1.668) 8.308 2.259 ( 0.668 -8.111 1.668) 8.308 2.362 ( -1.860 -8.840 3.973) 9.869 2.362 ( 1.860 -8.840 3.973) 9.869 2.523 ( -1.837 0.471 0.814) 2.064 2.523 ( 1.837 0.471 0.814) 2.064 2.581 ( -1.518 0.267 -1.672) 2.274 2.581 ( 1.518 0.267 -1.672) 2.274 2.638 ( -1.531 -1.357 0.399) 2.085 2.638 ( 1.531 -1.357 0.399) 2.085 2.690 ( -2.293 -2.659 -0.437) 3.539 2.690 ( 2.293 -2.659 -0.437) 3.539 2.843 ( -0.680 4.947 -0.645) 5.035 2.843 ( 0.680 4.947 -0.645) 5.035 2.909 ( -0.567 12.523 -1.432) 12.618 2.909 ( 0.567 12.523 -1.432) 12.618 3.084 ( -2.415 0.312 0.946) 2.612 3.084 ( 2.415 0.312 0.946) 2.612 3.115 ( -2.250 -0.396 -1.264) 2.611 3.115 ( 2.250 -0.396 -1.264) 2.611 3.211 ( -2.077 2.381 0.897) 3.285 3.211 ( 2.077 2.381 0.897) 3.285 3.268 ( -0.375 -0.698 -1.293) 1.517 3.268 ( 0.375 -0.698 -1.293) 1.517 3.377 ( -1.571 3.796 0.470) 4.135 3.377 ( 1.571 3.796 0.470) 4.135 3.446 ( -0.722 2.219 2.855) 3.687 3.446 ( 0.722 2.219 2.855) 3.687 3.476 ( -0.128 0.604 0.079) 0.622 3.476 ( 0.128 0.604 0.079) 0.622 3.508 ( -0.914 -0.867 0.851) 1.521 3.508 ( 0.914 -0.867 0.851) 1.521 3.540 ( -0.876 0.682 -0.031) 1.111 3.540 ( 0.876 0.682 -0.031) 1.111 3.593 ( -0.525 -0.227 -0.942) 1.102 3.593 ( 0.525 -0.227 -0.942) 1.102 3.657 ( -0.785 0.611 0.389) 1.068 3.657 ( 0.785 0.611 0.389) 1.068 3.693 ( -1.769 -2.164 -2.090) 3.491 3.693 ( 1.769 -2.164 -2.090) 3.491 3.785 ( -1.534 -0.678 -0.168) 1.685 3.785 ( 1.534 -0.678 -0.168) 1.685 3.808 ( -1.003 -1.616 0.974) 2.137 3.808 ( 1.003 -1.616 0.974) 2.137 3.946 ( -1.046 -3.340 0.767) 3.583 3.946 ( 1.046 -3.340 0.767) 3.583 3.991 ( -1.314 -3.350 -3.466) 4.996 3.991 ( 1.314 -3.350 -3.466) 4.996 4.105 ( -0.861 -1.156 0.272) 1.467 4.105 ( 0.861 -1.156 0.272) 1.467 4.182 ( -1.462 -3.347 0.646) 3.709 4.182 ( 1.462 -3.347 0.646) 3.709 4.357 ( -1.023 0.139 2.330) 2.548 4.357 ( 1.023 0.139 2.330) 2.548 4.420 ( -1.694 -1.822 -1.405) 2.857 4.420 ( 1.694 -1.822 -1.405) 2.857 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 0.000 3.045 3.011) 4.283 1.361 ( 0.000 -1.616 -1.848) 2.454 1.372 ( 0.000 0.918 1.285) 1.580 1.385 ( 0.000 -0.416 -0.058) 0.420 1.411 ( 0.000 5.776 1.146) 5.889 1.414 ( 0.000 3.708 4.370) 5.732 1.431 ( 0.000 3.658 -0.620) 3.711 1.490 ( 0.000 1.151 -1.057) 1.563 1.517 ( 0.000 1.500 -1.522) 2.137 1.539 ( 0.000 -2.781 -3.718) 4.643 1.555 ( 0.000 -0.626 2.133) 2.223 1.584 ( 0.000 1.149 1.241) 1.691 1.597 ( 0.000 -0.156 -0.089) 0.180 1.615 ( 0.000 1.337 -0.445) 1.409 1.618 ( 0.000 2.860 -4.307) 5.170 1.630 ( 0.000 -3.846 -0.832) 3.935 1.685 ( 0.000 -4.507 -2.283) 5.052 1.702 ( 0.000 -2.332 -2.614) 3.503 1.838 ( 0.000 1.121 1.831) 2.147 1.838 ( 0.000 1.804 2.862) 3.384 1.886 ( 0.000 4.156 1.032) 4.283 1.893 ( 0.000 5.054 -0.668) 5.098 2.024 ( 0.000 6.437 1.344) 6.576 2.026 ( 0.000 7.280 0.438) 7.293 2.076 ( 0.000 4.514 -0.266) 4.522 2.084 ( 0.000 4.301 0.017) 4.301 2.127 ( 0.000 5.123 1.481) 5.333 2.155 ( 0.000 2.845 -0.569) 2.901 2.245 ( 0.000 -8.172 2.275) 8.483 2.254 ( 0.000 -10.143 1.413) 10.241 2.275 ( 0.000 1.702 2.019) 2.640 2.307 ( 0.000 -1.690 -0.817) 1.877 2.334 ( 0.000 -6.639 -3.787) 7.644 2.339 ( 0.000 -6.907 -2.922) 7.500 2.446 ( 0.000 -4.591 0.582) 4.627 2.452 ( 0.000 -4.297 0.011) 4.297 2.497 ( 0.000 -2.767 1.109) 2.981 2.532 ( 0.000 -4.838 -0.747) 4.896 2.643 ( 0.000 -2.517 -0.798) 2.641 2.643 ( 0.000 -3.245 -1.255) 3.479 2.992 ( 0.000 7.665 3.417) 8.392 3.049 ( 0.000 0.093 -0.311) 0.325 3.061 ( 0.000 1.039 0.533) 1.168 3.077 ( 0.000 6.967 -1.059) 7.047 3.131 ( 0.000 2.475 1.872) 3.103 3.132 ( 0.000 10.589 1.394) 10.681 3.166 ( 0.000 2.708 -1.123) 2.932 3.184 ( 0.000 -1.476 -0.932) 1.745 3.310 ( 0.000 5.305 -1.549) 5.526 3.317 ( 0.000 0.914 -0.391) 0.994 3.318 ( 0.000 4.457 -0.935) 4.554 3.325 ( 0.000 -2.273 -1.075) 2.514 3.355 ( 0.000 -2.258 -0.088) 2.260 3.395 ( 0.000 -5.260 -1.662) 5.517 3.436 ( 0.000 -1.533 1.902) 2.443 3.459 ( 0.000 -2.485 1.340) 2.823 3.487 ( 0.000 -0.153 -0.697) 0.713 3.490 ( 0.000 -1.355 -0.247) 1.377 3.497 ( 0.000 2.650 0.587) 2.714 3.514 ( 0.000 1.339 -0.466) 1.417 3.565 ( 0.000 1.692 1.245) 2.100 3.584 ( 0.000 0.122 -1.085) 1.092 3.602 ( 0.000 3.327 2.253) 4.018 3.622 ( 0.000 0.393 0.307) 0.499 3.622 ( 0.000 0.290 1.153) 1.189 3.651 ( 0.000 1.584 1.032) 1.890 3.662 ( 0.000 -1.101 0.430) 1.182 3.700 ( 0.000 -0.653 -1.712) 1.832 3.767 ( 0.000 -0.034 2.364) 2.364 3.776 ( 0.000 1.210 -0.892) 1.503 3.795 ( 0.000 2.328 -0.587) 2.401 3.829 ( 0.000 -3.549 -2.126) 4.137 3.834 ( 0.000 -3.325 -0.394) 3.348 3.870 ( 0.000 -3.827 -2.864) 4.780 3.889 ( 0.000 -1.583 0.899) 1.820 3.899 ( 0.000 -2.746 -0.052) 2.747 4.047 ( 0.000 -0.134 0.715) 0.727 4.068 ( 0.000 -1.869 -1.455) 2.368 4.135 ( 0.000 -0.996 2.058) 2.287 4.161 ( 0.000 -3.172 -0.020) 3.172 4.341 ( 0.000 0.268 0.265) 0.377 4.351 ( 0.000 -0.519 -0.466) 0.697 4.386 ( 0.000 -0.109 0.729) 0.737 4.400 ( 0.000 -1.564 -0.441) 1.625 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.25 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.338 4.412 2.798) 5.236 1.327 ( -2.295 1.283 0.849) 2.763 1.353 ( -1.269 1.108 3.367) 3.765 1.374 ( -0.994 3.779 -0.773) 3.983 1.401 ( -0.992 1.761 -0.905) 2.214 1.410 ( -0.985 1.965 2.546) 3.364 1.430 ( 0.232 0.412 -1.166) 1.258 1.467 ( -1.936 -0.967 0.352) 2.192 1.519 ( -0.481 1.529 -0.351) 1.641 1.538 ( 0.766 -1.096 -2.718) 3.029 1.540 ( -0.907 0.241 -2.423) 2.599 1.581 ( -0.022 -0.341 -1.550) 1.588 1.613 ( 1.499 2.225 1.523) 3.085 1.627 ( 0.948 2.271 -0.785) 2.583 1.646 ( 1.539 -0.466 -1.422) 2.146 1.657 ( 3.990 0.459 -2.357) 4.657 1.695 ( 0.405 -3.142 -0.611) 3.226 1.719 ( 1.595 -3.556 -2.929) 4.875 1.853 ( 0.458 3.351 2.834) 4.412 1.866 ( 1.173 3.247 2.213) 4.100 1.882 ( -2.239 2.378 0.319) 3.282 1.896 ( 1.288 0.920 -0.002) 1.583 1.943 ( -3.549 8.845 -0.547) 9.546 1.971 ( -2.365 4.901 -1.501) 5.645 2.084 ( -1.992 2.075 1.652) 3.317 2.099 ( 0.079 -3.256 4.128) 5.258 2.124 ( -2.872 -0.914 0.447) 3.047 2.178 ( 1.288 -2.948 -0.609) 3.274 2.209 ( -0.453 -1.937 1.438) 2.455 2.225 ( 1.930 1.359 -0.699) 2.461 2.282 ( 0.396 2.783 1.629) 3.249 2.304 ( -1.078 1.021 0.185) 1.496 2.404 ( 5.013 -5.420 -0.818) 7.428 2.431 ( 6.364 -5.639 -2.371) 8.827 2.487 ( 3.856 -4.476 -0.396) 5.921 2.489 ( 3.406 -4.424 -0.367) 5.595 2.513 ( 1.610 -3.156 0.083) 3.544 2.544 ( 0.852 -5.001 -1.799) 5.383 2.608 ( -2.748 -2.533 0.360) 3.755 2.627 ( -2.054 -4.136 -1.639) 4.900 2.982 ( -1.590 5.617 2.607) 6.394 3.009 ( -3.478 4.920 1.716) 6.265 3.045 ( -0.340 -0.875 1.295) 1.600 3.090 ( -1.389 3.219 -0.212) 3.512 3.112 ( -0.003 1.467 0.466) 1.540 3.124 ( -1.094 5.304 -2.377) 5.914 3.163 ( 0.975 6.029 0.699) 6.147 3.179 ( -1.288 0.976 -0.822) 1.813 3.268 ( -2.367 0.917 1.335) 2.868 3.304 ( -2.126 4.967 -0.110) 5.404 3.308 ( -0.323 2.384 -2.455) 3.437 3.325 ( -0.634 1.687 -2.086) 2.757 3.376 ( 1.970 -1.655 0.431) 2.609 3.408 ( 1.206 -3.240 -1.213) 3.664 3.434 ( -0.097 -3.258 0.200) 3.266 3.455 ( -0.286 -3.631 -0.758) 3.721 3.481 ( -0.021 1.849 1.476) 2.366 3.498 ( -0.102 1.504 0.394) 1.558 3.503 ( 0.942 0.927 0.531) 1.425 3.514 ( -0.740 1.459 0.048) 1.636 3.565 ( -0.169 1.064 1.293) 1.683 3.578 ( -0.517 0.624 -0.443) 0.924 3.594 ( -0.795 1.898 0.983) 2.281 3.609 ( -0.639 0.510 0.428) 0.923 3.637 ( 0.931 -0.341 0.941) 1.367 3.646 ( 0.127 0.536 1.080) 1.213 3.666 ( 0.367 -0.954 0.709) 1.243 3.693 ( -0.884 -1.363 -1.568) 2.258 3.759 ( -0.051 1.348 0.414) 1.411 3.779 ( 0.261 0.060 -0.611) 0.667 3.794 ( -1.809 -0.567 0.213) 1.907 3.809 ( 0.338 1.368 -0.922) 1.684 3.852 ( 0.424 -4.448 -0.029) 4.468 3.875 ( 1.685 -3.295 -1.315) 3.927 3.894 ( -0.255 -2.402 0.626) 2.495 3.916 ( 0.833 -3.497 -1.933) 4.082 4.062 ( 1.657 0.284 0.557) 1.771 4.079 ( 1.009 -1.128 -1.122) 1.884 4.129 ( -0.619 -1.197 1.543) 2.048 4.148 ( -1.330 -2.804 0.041) 3.104 4.348 ( 0.695 0.447 0.490) 0.961 4.361 ( 0.887 -0.538 -0.549) 1.174 4.381 ( -0.435 -0.142 0.819) 0.938 4.397 ( -0.398 -1.592 -0.521) 1.722 ======================= Grid point 82 (36/36) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -0.060 4.400 2.093) 4.873 1.302 ( 0.060 4.400 2.093) 4.873 1.362 ( -1.406 1.267 1.875) 2.665 1.362 ( 1.406 1.267 1.875) 2.665 1.382 ( -0.976 1.798 0.059) 2.047 1.382 ( 0.976 1.798 0.059) 2.047 1.442 ( -0.773 -1.046 0.213) 1.318 1.442 ( 0.773 -1.046 0.213) 1.318 1.525 ( -0.727 1.958 -1.881) 2.811 1.525 ( 0.727 1.958 -1.881) 2.811 1.564 ( -1.581 -0.758 -3.564) 3.972 1.564 ( 1.581 -0.758 -3.564) 3.972 1.628 ( -0.383 2.533 1.161) 2.812 1.628 ( 0.383 2.533 1.161) 2.812 1.681 ( -0.841 -2.587 -2.314) 3.571 1.681 ( 0.841 -2.587 -2.314) 3.571 1.760 ( -3.466 2.846 0.038) 4.485 1.760 ( 3.466 2.846 0.038) 4.485 1.796 ( -3.176 -1.359 -1.182) 3.651 1.796 ( 3.176 -1.359 -1.182) 3.651 1.902 ( -1.147 4.706 2.086) 5.274 1.902 ( 1.147 4.706 2.086) 5.274 1.949 ( -1.470 6.430 -1.426) 6.748 1.949 ( 1.470 6.430 -1.426) 6.748 2.070 ( -1.377 -3.892 3.361) 5.323 2.070 ( 1.377 -3.892 3.361) 5.323 2.128 ( -2.867 -7.397 1.899) 8.158 2.128 ( 2.867 -7.397 1.899) 8.158 2.263 ( -1.777 4.029 -0.214) 4.409 2.263 ( 1.777 4.029 -0.214) 4.409 2.273 ( -1.479 2.909 0.423) 3.291 2.273 ( 1.479 2.909 0.423) 3.291 2.488 ( -3.380 -1.677 -0.331) 3.788 2.488 ( 3.380 -1.677 -0.331) 3.788 2.519 ( -1.791 -3.779 -2.400) 4.822 2.519 ( 1.791 -3.779 -2.400) 4.822 2.560 ( -2.380 -4.142 0.096) 4.778 2.560 ( 2.380 -4.142 0.096) 4.778 2.579 ( -2.769 -5.853 -1.292) 6.603 2.579 ( 2.769 -5.853 -1.292) 6.603 2.962 ( -0.743 5.156 2.245) 5.673 2.962 ( 0.743 5.156 2.245) 5.673 3.047 ( -1.542 -3.100 1.418) 3.742 3.047 ( 1.542 -3.100 1.418) 3.742 3.129 ( -1.442 5.775 -1.302) 6.093 3.129 ( 1.442 5.775 -1.302) 6.093 3.161 ( -0.597 2.736 -1.061) 2.995 3.161 ( 0.597 2.736 -1.061) 2.995 3.261 ( -1.624 4.523 1.321) 4.984 3.261 ( 1.624 4.523 1.321) 4.984 3.310 ( -0.665 2.142 -2.450) 3.322 3.310 ( 0.665 2.142 -2.450) 3.322 3.414 ( -1.434 -1.058 0.571) 1.871 3.414 ( 1.434 -1.058 0.571) 1.871 3.445 ( -1.067 -3.832 -1.051) 4.114 3.445 ( 1.067 -3.832 -1.051) 4.114 3.492 ( -0.915 1.235 0.891) 1.776 3.492 ( 0.915 1.235 0.891) 1.776 3.499 ( -0.633 1.182 0.315) 1.377 3.499 ( 0.633 1.182 0.315) 1.377 3.566 ( -0.837 1.967 0.675) 2.242 3.566 ( 0.837 1.967 0.675) 2.242 3.596 ( -0.756 0.183 0.015) 0.778 3.596 ( 0.756 0.183 0.015) 0.778 3.650 ( -0.126 -0.597 1.090) 1.250 3.650 ( 0.126 -0.597 1.090) 1.250 3.675 ( -0.827 -1.048 0.140) 1.343 3.675 ( 0.827 -1.048 0.140) 1.343 3.767 ( -0.909 0.327 0.581) 1.127 3.767 ( 0.909 0.327 0.581) 1.127 3.796 ( -1.211 0.136 -1.750) 2.132 3.796 ( 1.211 0.136 -1.750) 2.132 3.873 ( -1.399 -2.290 1.336) 2.998 3.873 ( 1.399 -2.290 1.336) 2.998 3.911 ( -1.289 -4.053 -2.041) 4.717 3.911 ( 1.289 -4.053 -2.041) 4.717 4.092 ( -0.455 0.376 -0.256) 0.643 4.092 ( 0.455 0.376 -0.256) 0.643 4.122 ( -0.642 -2.329 0.582) 2.484 4.122 ( 0.642 -2.329 0.582) 2.484 4.363 ( -0.732 0.593 0.547) 1.090 4.363 ( 0.732 0.593 0.547) 1.090 4.384 ( -0.840 -1.452 -0.363) 1.716 4.384 ( 0.840 -1.452 -0.363) 1.716 =================== 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 3/11088 10.0 211.496 283.765 205.757 0.000 0.000 -0.000 3/11088 20.0 29.640 65.728 37.864 0.000 0.000 -0.000 3/11088 30.0 11.332 27.965 14.670 0.000 0.000 -0.000 3/11088 40.0 6.537 16.706 8.296 0.000 0.000 -0.000 3/11088 50.0 4.567 11.867 5.676 0.000 0.000 -0.000 3/11088 60.0 3.530 9.260 4.314 0.000 0.000 -0.000 3/11088 70.0 2.893 7.637 3.490 0.000 0.000 -0.000 3/11088 80.0 2.461 6.524 2.940 0.000 0.000 -0.000 3/11088 90.0 2.147 5.710 2.546 0.000 0.000 -0.000 3/11088 100.0 1.908 5.086 2.250 0.000 0.000 -0.000 3/11088 110.0 1.719 4.590 2.018 0.000 0.000 -0.000 3/11088 120.0 1.566 4.186 1.831 0.000 0.000 -0.000 3/11088 130.0 1.438 3.850 1.677 0.000 0.000 -0.000 3/11088 140.0 1.331 3.565 1.547 0.000 0.000 -0.000 3/11088 150.0 1.239 3.321 1.437 0.000 0.000 -0.000 3/11088 160.0 1.159 3.108 1.342 0.000 0.000 -0.000 3/11088 170.0 1.089 2.922 1.259 0.000 0.000 -0.000 3/11088 180.0 1.027 2.757 1.186 0.000 0.000 -0.000 3/11088 190.0 0.972 2.610 1.121 0.000 0.000 -0.000 3/11088 200.0 0.922 2.478 1.063 0.000 0.000 -0.000 3/11088 210.0 0.878 2.359 1.011 0.000 0.000 -0.000 3/11088 220.0 0.837 2.251 0.964 0.000 0.000 -0.000 3/11088 230.0 0.800 2.153 0.921 0.000 0.000 -0.000 3/11088 240.0 0.767 2.063 0.882 0.000 0.000 -0.000 3/11088 250.0 0.736 1.980 0.846 0.000 0.000 -0.000 3/11088 260.0 0.707 1.903 0.813 0.000 0.000 -0.000 3/11088 270.0 0.681 1.833 0.782 0.000 0.000 -0.000 3/11088 280.0 0.657 1.767 0.754 0.000 0.000 -0.000 3/11088 290.0 0.634 1.706 0.727 0.000 0.000 -0.000 3/11088 300.0 0.613 1.649 0.703 0.000 0.000 -0.000 3/11088 310.0 0.593 1.596 0.680 0.000 0.000 -0.000 3/11088 320.0 0.574 1.546 0.658 0.000 0.000 -0.000 3/11088 330.0 0.557 1.499 0.638 0.000 0.000 -0.000 3/11088 340.0 0.540 1.455 0.619 0.000 0.000 -0.000 3/11088 350.0 0.525 1.414 0.601 0.000 0.000 -0.000 3/11088 360.0 0.510 1.375 0.585 0.000 0.000 -0.000 3/11088 370.0 0.496 1.338 0.569 0.000 0.000 -0.000 3/11088 380.0 0.483 1.302 0.554 0.000 0.000 -0.000 3/11088 390.0 0.471 1.269 0.539 0.000 0.000 -0.000 3/11088 400.0 0.459 1.237 0.526 0.000 0.000 -0.000 3/11088 410.0 0.448 1.207 0.513 0.000 0.000 -0.000 3/11088 420.0 0.437 1.179 0.501 0.000 0.000 -0.000 3/11088 430.0 0.427 1.151 0.489 0.000 0.000 -0.000 3/11088 440.0 0.417 1.125 0.478 0.000 0.000 -0.000 3/11088 450.0 0.408 1.100 0.467 0.000 0.000 -0.000 3/11088 460.0 0.399 1.076 0.457 0.000 0.000 -0.000 3/11088 470.0 0.391 1.054 0.447 0.000 0.000 -0.000 3/11088 480.0 0.383 1.032 0.438 0.000 0.000 -0.000 3/11088 490.0 0.375 1.011 0.429 0.000 0.000 -0.000 3/11088 500.0 0.367 0.991 0.420 0.000 0.000 -0.000 3/11088 510.0 0.360 0.971 0.412 0.000 0.000 -0.000 3/11088 520.0 0.353 0.953 0.404 0.000 0.000 -0.000 3/11088 530.0 0.347 0.935 0.396 0.000 0.000 -0.000 3/11088 540.0 0.340 0.917 0.389 0.000 0.000 -0.000 3/11088 550.0 0.334 0.901 0.382 0.000 0.000 -0.000 3/11088 560.0 0.328 0.885 0.375 0.000 0.000 -0.000 3/11088 570.0 0.322 0.869 0.369 0.000 0.000 -0.000 3/11088 580.0 0.317 0.854 0.362 0.000 0.000 -0.000 3/11088 590.0 0.311 0.840 0.356 0.000 0.000 -0.000 3/11088 600.0 0.306 0.826 0.350 0.000 0.000 -0.000 3/11088 610.0 0.301 0.812 0.344 0.000 0.000 -0.000 3/11088 620.0 0.296 0.799 0.339 0.000 0.000 -0.000 3/11088 630.0 0.292 0.787 0.333 0.000 0.000 -0.000 3/11088 640.0 0.287 0.774 0.328 0.000 0.000 -0.000 3/11088 650.0 0.283 0.763 0.323 0.000 0.000 -0.000 3/11088 660.0 0.278 0.751 0.318 0.000 0.000 -0.000 3/11088 670.0 0.274 0.740 0.313 0.000 0.000 -0.000 3/11088 680.0 0.270 0.729 0.309 0.000 0.000 -0.000 3/11088 690.0 0.266 0.718 0.304 0.000 0.000 -0.000 3/11088 700.0 0.263 0.708 0.300 0.000 0.000 -0.000 3/11088 710.0 0.259 0.698 0.296 0.000 0.000 -0.000 3/11088 720.0 0.255 0.689 0.292 0.000 0.000 -0.000 3/11088 730.0 0.252 0.679 0.288 0.000 0.000 -0.000 3/11088 740.0 0.248 0.670 0.284 0.000 0.000 -0.000 3/11088 750.0 0.245 0.661 0.280 0.000 0.000 -0.000 3/11088 760.0 0.242 0.652 0.276 0.000 0.000 -0.000 3/11088 770.0 0.239 0.644 0.273 0.000 0.000 -0.000 3/11088 780.0 0.236 0.636 0.269 0.000 0.000 -0.000 3/11088 790.0 0.233 0.628 0.266 0.000 0.000 -0.000 3/11088 800.0 0.230 0.620 0.263 0.000 0.000 -0.000 3/11088 810.0 0.227 0.612 0.259 0.000 0.000 -0.000 3/11088 820.0 0.224 0.605 0.256 0.000 0.000 -0.000 3/11088 830.0 0.222 0.598 0.253 0.000 0.000 -0.000 3/11088 840.0 0.219 0.590 0.250 0.000 0.000 -0.000 3/11088 850.0 0.216 0.584 0.247 0.000 0.000 -0.000 3/11088 860.0 0.214 0.577 0.244 0.000 0.000 -0.000 3/11088 870.0 0.211 0.570 0.241 0.000 0.000 -0.000 3/11088 880.0 0.209 0.564 0.239 0.000 0.000 -0.000 3/11088 890.0 0.207 0.557 0.236 0.000 0.000 -0.000 3/11088 900.0 0.204 0.551 0.233 0.000 0.000 -0.000 3/11088 910.0 0.202 0.545 0.231 0.000 0.000 -0.000 3/11088 920.0 0.200 0.539 0.228 0.000 0.000 -0.000 3/11088 930.0 0.198 0.533 0.226 0.000 0.000 -0.000 3/11088 940.0 0.196 0.528 0.223 0.000 0.000 -0.000 3/11088 950.0 0.194 0.522 0.221 0.000 0.000 -0.000 3/11088 960.0 0.192 0.517 0.219 0.000 0.000 -0.000 3/11088 970.0 0.190 0.512 0.217 0.000 0.000 -0.000 3/11088 980.0 0.188 0.506 0.214 0.000 0.000 -0.000 3/11088 990.0 0.186 0.501 0.212 0.000 0.000 -0.000 3/11088 1000.0 0.184 0.496 0.210 0.000 0.000 -0.000 3/11088 Thermal conductivity related properties were written into "kappa-m4113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:17:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|