----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:13:04]------------------------- 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: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.143725926841743 0.000000000000000 0.000000000000000 b -5.071862963420871 8.784724341671799 0.000000000000000 c 0.000000000000000 0.000000000000000 10.413648750000000 Atomic positions (fractional): *1 Na 0.23048005315231 0.11524002657615 0.75000000000000 22.990 2 Na 0.88475997342385 0.76951994684769 0.75000000000000 22.990 3 Na 0.11524002657615 0.88475997342385 0.25000000000000 22.990 4 Na 0.76951994684769 0.88475997342385 0.25000000000000 22.990 5 Na 0.88475997342385 0.11524002657615 0.75000000000000 22.990 6 Na 0.11524002657615 0.23048005315231 0.25000000000000 22.990 *7 K 0.41473832958094 0.20736916479047 0.46015496618276 39.098 8 K 0.79263083520953 0.58526167041906 0.03984503381724 39.098 9 K 0.20736916479047 0.41473832958094 0.53984503381724 39.098 10 K 0.58526167041906 0.79263083520953 0.96015496618276 39.098 11 K 0.20736916479047 0.41473832958094 0.96015496618276 39.098 12 K 0.20736916479047 0.79263083520953 0.96015496618276 39.098 13 K 0.79263083520953 0.58526167041906 0.46015496618276 39.098 14 K 0.20736916479047 0.79263083520953 0.53984503381724 39.098 15 K 0.79263083520953 0.20736916479047 0.03984503381724 39.098 16 K 0.58526167041906 0.79263083520953 0.53984503381724 39.098 17 K 0.41473832958094 0.20736916479047 0.03984503381724 39.098 18 K 0.79263083520953 0.20736916479047 0.46015496618276 39.098 *19 Ga 0.33333333333333 0.66666666666667 0.25000000000000 69.723 20 Ga 0.66666666666667 0.33333333333333 0.75000000000000 69.723 *21 Sb 0.48145933957377 0.96291867914753 0.25000000000000 121.760 22 Sb 0.51854066042623 0.48145933957377 0.75000000000000 121.760 23 Sb 0.96291867914753 0.48145933957377 0.75000000000000 121.760 24 Sb 0.03708132085247 0.51854066042623 0.25000000000000 121.760 25 Sb 0.48145933957377 0.51854066042623 0.25000000000000 121.760 26 Sb 0.51854066042623 0.03708132085247 0.75000000000000 121.760 *27 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 28 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.143725926841743 0.000000000000000 0.000000000000000 b -5.071862963420871 8.784724341671799 0.000000000000000 c 0.000000000000000 0.000000000000000 10.413648750000000 Atomic positions (fractional): *1 Na 0.23048005315231 0.11524002657615 0.75000000000000 22.990 > 1 2 Na 0.88475997342385 0.76951994684769 0.75000000000000 22.990 > 2 3 Na 0.11524002657615 0.88475997342385 0.25000000000000 22.990 > 3 4 Na 0.76951994684769 0.88475997342385 0.25000000000000 22.990 > 4 5 Na 0.88475997342385 0.11524002657615 0.75000000000000 22.990 > 5 6 Na 0.11524002657615 0.23048005315231 0.25000000000000 22.990 > 6 *7 K 0.41473832958094 0.20736916479047 0.46015496618276 39.098 > 7 8 K 0.79263083520953 0.58526167041906 0.03984503381724 39.098 > 8 9 K 0.20736916479047 0.41473832958094 0.53984503381724 39.098 > 9 10 K 0.58526167041906 0.79263083520953 0.96015496618276 39.098 > 10 11 K 0.20736916479047 0.41473832958094 0.96015496618276 39.098 > 11 12 K 0.20736916479047 0.79263083520953 0.96015496618276 39.098 > 12 13 K 0.79263083520953 0.58526167041906 0.46015496618276 39.098 > 13 14 K 0.20736916479047 0.79263083520953 0.53984503381724 39.098 > 14 15 K 0.79263083520953 0.20736916479047 0.03984503381724 39.098 > 15 16 K 0.58526167041906 0.79263083520953 0.53984503381724 39.098 > 16 17 K 0.41473832958094 0.20736916479047 0.03984503381724 39.098 > 17 18 K 0.79263083520953 0.20736916479047 0.46015496618276 39.098 > 18 *19 Ga 0.33333333333333 0.66666666666667 0.25000000000000 69.723 > 19 20 Ga 0.66666666666667 0.33333333333333 0.75000000000000 69.723 > 20 *21 Sb 0.48145933957377 0.96291867914753 0.25000000000000 121.760 > 21 22 Sb 0.51854066042623 0.48145933957377 0.75000000000000 121.760 > 22 23 Sb 0.96291867914753 0.48145933957377 0.75000000000000 121.760 > 23 24 Sb 0.03708132085247 0.51854066042623 0.25000000000000 121.760 > 24 25 Sb 0.48145933957377 0.51854066042623 0.25000000000000 121.760 > 25 26 Sb 0.51854066042623 0.03708132085247 0.75000000000000 121.760 > 26 *27 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 27 28 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.287451853683486 0.000000000000000 0.000000000000000 b -10.143725926841743 17.569448683343598 0.000000000000000 c 0.000000000000000 0.000000000000000 10.413648750000000 Atomic positions (fractional): *1 Na 0.11524002657615 0.05762001328808 0.75000000000000 22.990 > 1 2 Na 0.61524002657615 0.05762001328808 0.75000000000000 22.990 > 1 3 Na 0.11524002657615 0.55762001328808 0.75000000000000 22.990 > 1 4 Na 0.61524002657615 0.55762001328808 0.75000000000000 22.990 > 1 5 Na 0.44237998671192 0.38475997342385 0.75000000000000 22.990 > 2 6 Na 0.94237998671192 0.38475997342385 0.75000000000000 22.990 > 2 7 Na 0.44237998671192 0.88475997342385 0.75000000000000 22.990 > 2 8 Na 0.94237998671192 0.88475997342385 0.75000000000000 22.990 > 2 9 Na 0.05762001328808 0.44237998671192 0.25000000000000 22.990 > 3 10 Na 0.55762001328808 0.44237998671192 0.25000000000000 22.990 > 3 11 Na 0.05762001328808 0.94237998671192 0.25000000000000 22.990 > 3 12 Na 0.55762001328808 0.94237998671192 0.25000000000000 22.990 > 3 13 Na 0.38475997342385 0.44237998671192 0.25000000000000 22.990 > 4 14 Na 0.88475997342385 0.44237998671192 0.25000000000000 22.990 > 4 15 Na 0.38475997342385 0.94237998671192 0.25000000000000 22.990 > 4 16 Na 0.88475997342385 0.94237998671192 0.25000000000000 22.990 > 4 17 Na 0.44237998671192 0.05762001328808 0.75000000000000 22.990 > 5 18 Na 0.94237998671192 0.05762001328808 0.75000000000000 22.990 > 5 19 Na 0.44237998671192 0.55762001328808 0.75000000000000 22.990 > 5 20 Na 0.94237998671192 0.55762001328808 0.75000000000000 22.990 > 5 21 Na 0.05762001328808 0.11524002657615 0.25000000000000 22.990 > 6 22 Na 0.55762001328808 0.11524002657615 0.25000000000000 22.990 > 6 23 Na 0.05762001328808 0.61524002657615 0.25000000000000 22.990 > 6 24 Na 0.55762001328808 0.61524002657615 0.25000000000000 22.990 > 6 *25 K 0.20736916479047 0.10368458239524 0.46015496618276 39.098 > 7 26 K 0.70736916479047 0.10368458239524 0.46015496618276 39.098 > 7 27 K 0.20736916479047 0.60368458239524 0.46015496618276 39.098 > 7 28 K 0.70736916479047 0.60368458239524 0.46015496618276 39.098 > 7 29 K 0.39631541760476 0.29263083520953 0.03984503381724 39.098 > 8 30 K 0.89631541760476 0.29263083520953 0.03984503381724 39.098 > 8 31 K 0.39631541760476 0.79263083520953 0.03984503381724 39.098 > 8 32 K 0.89631541760476 0.79263083520953 0.03984503381724 39.098 > 8 33 K 0.10368458239524 0.20736916479047 0.53984503381724 39.098 > 9 34 K 0.60368458239524 0.20736916479047 0.53984503381724 39.098 > 9 35 K 0.10368458239524 0.70736916479047 0.53984503381724 39.098 > 9 36 K 0.60368458239524 0.70736916479047 0.53984503381724 39.098 > 9 37 K 0.29263083520953 0.39631541760476 0.96015496618276 39.098 > 10 38 K 0.79263083520953 0.39631541760476 0.96015496618276 39.098 > 10 39 K 0.29263083520953 0.89631541760476 0.96015496618276 39.098 > 10 40 K 0.79263083520953 0.89631541760476 0.96015496618276 39.098 > 10 41 K 0.10368458239524 0.20736916479047 0.96015496618276 39.098 > 11 42 K 0.60368458239524 0.20736916479047 0.96015496618276 39.098 > 11 43 K 0.10368458239524 0.70736916479047 0.96015496618276 39.098 > 11 44 K 0.60368458239524 0.70736916479047 0.96015496618276 39.098 > 11 45 K 0.10368458239524 0.39631541760476 0.96015496618276 39.098 > 12 46 K 0.60368458239524 0.39631541760476 0.96015496618276 39.098 > 12 47 K 0.10368458239524 0.89631541760476 0.96015496618276 39.098 > 12 48 K 0.60368458239524 0.89631541760476 0.96015496618276 39.098 > 12 49 K 0.39631541760476 0.29263083520953 0.46015496618276 39.098 > 13 50 K 0.89631541760476 0.29263083520953 0.46015496618276 39.098 > 13 51 K 0.39631541760476 0.79263083520953 0.46015496618276 39.098 > 13 52 K 0.89631541760476 0.79263083520953 0.46015496618276 39.098 > 13 53 K 0.10368458239524 0.39631541760476 0.53984503381724 39.098 > 14 54 K 0.60368458239524 0.39631541760476 0.53984503381724 39.098 > 14 55 K 0.10368458239524 0.89631541760476 0.53984503381724 39.098 > 14 56 K 0.60368458239524 0.89631541760476 0.53984503381724 39.098 > 14 57 K 0.39631541760476 0.10368458239524 0.03984503381724 39.098 > 15 58 K 0.89631541760476 0.10368458239524 0.03984503381724 39.098 > 15 59 K 0.39631541760476 0.60368458239524 0.03984503381724 39.098 > 15 60 K 0.89631541760476 0.60368458239524 0.03984503381724 39.098 > 15 61 K 0.29263083520953 0.39631541760476 0.53984503381724 39.098 > 16 62 K 0.79263083520953 0.39631541760476 0.53984503381724 39.098 > 16 63 K 0.29263083520953 0.89631541760476 0.53984503381724 39.098 > 16 64 K 0.79263083520953 0.89631541760476 0.53984503381724 39.098 > 16 65 K 0.20736916479047 0.10368458239524 0.03984503381724 39.098 > 17 66 K 0.70736916479047 0.10368458239524 0.03984503381724 39.098 > 17 67 K 0.20736916479047 0.60368458239524 0.03984503381724 39.098 > 17 68 K 0.70736916479047 0.60368458239524 0.03984503381724 39.098 > 17 69 K 0.39631541760476 0.10368458239524 0.46015496618276 39.098 > 18 70 K 0.89631541760476 0.10368458239524 0.46015496618276 39.098 > 18 71 K 0.39631541760476 0.60368458239524 0.46015496618276 39.098 > 18 72 K 0.89631541760476 0.60368458239524 0.46015496618276 39.098 > 18 *73 Ga 0.16666666666667 0.33333333333333 0.25000000000000 69.723 > 19 74 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 > 19 75 Ga 0.16666666666667 0.83333333333333 0.25000000000000 69.723 > 19 76 Ga 0.66666666666667 0.83333333333333 0.25000000000000 69.723 > 19 77 Ga 0.33333333333333 0.16666666666667 0.75000000000000 69.723 > 20 78 Ga 0.83333333333333 0.16666666666667 0.75000000000000 69.723 > 20 79 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 > 20 80 Ga 0.83333333333333 0.66666666666667 0.75000000000000 69.723 > 20 *81 Sb 0.24072966978688 0.48145933957377 0.25000000000000 121.760 > 21 82 Sb 0.74072966978688 0.48145933957377 0.25000000000000 121.760 > 21 83 Sb 0.24072966978688 0.98145933957377 0.25000000000000 121.760 > 21 84 Sb 0.74072966978688 0.98145933957377 0.25000000000000 121.760 > 21 85 Sb 0.25927033021312 0.24072966978688 0.75000000000000 121.760 > 22 86 Sb 0.75927033021312 0.24072966978688 0.75000000000000 121.760 > 22 87 Sb 0.25927033021312 0.74072966978688 0.75000000000000 121.760 > 22 88 Sb 0.75927033021312 0.74072966978688 0.75000000000000 121.760 > 22 89 Sb 0.48145933957377 0.24072966978688 0.75000000000000 121.760 > 23 90 Sb 0.98145933957377 0.24072966978688 0.75000000000000 121.760 > 23 91 Sb 0.48145933957377 0.74072966978688 0.75000000000000 121.760 > 23 92 Sb 0.98145933957377 0.74072966978688 0.75000000000000 121.760 > 23 93 Sb 0.01854066042623 0.25927033021312 0.25000000000000 121.760 > 24 94 Sb 0.51854066042623 0.25927033021312 0.25000000000000 121.760 > 24 95 Sb 0.01854066042623 0.75927033021312 0.25000000000000 121.760 > 24 96 Sb 0.51854066042623 0.75927033021312 0.25000000000000 121.760 > 24 97 Sb 0.24072966978688 0.25927033021312 0.25000000000000 121.760 > 25 98 Sb 0.74072966978688 0.25927033021312 0.25000000000000 121.760 > 25 99 Sb 0.24072966978688 0.75927033021312 0.25000000000000 121.760 > 25 100 Sb 0.74072966978688 0.75927033021312 0.25000000000000 121.760 > 25 101 Sb 0.25927033021312 0.01854066042623 0.75000000000000 121.760 > 26 102 Sb 0.75927033021312 0.01854066042623 0.75000000000000 121.760 > 26 103 Sb 0.25927033021312 0.51854066042623 0.75000000000000 121.760 > 26 104 Sb 0.75927033021312 0.51854066042623 0.75000000000000 121.760 > 26 *105 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 27 106 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 27 107 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 27 108 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 27 109 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 28 110 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 28 111 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 28 112 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1789832 -0.0000000 0.0000000 0.0000000 13.1789832 0.0000000 0.0000000 0.0000000 7.8150474 -------------------------- Born effective charges -------------------------- 1 Na 1.3576605 0.3980270 0.0000000 0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 2 Na 0.6682575 0.0000000 0.0000000 0.0000000 1.5874615 0.0000000 0.0000000 0.0000000 1.1485803 3 Na 1.3576605 -0.3980270 0.0000000 -0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 4 Na 1.3576605 0.3980270 0.0000000 0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 5 Na 1.3576605 -0.3980270 0.0000000 -0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 6 Na 0.6682575 0.0000000 0.0000000 0.0000000 1.5874615 0.0000000 0.0000000 0.0000000 1.1485803 7 K 1.0682401 -0.0977293 0.2993711 -0.0977293 1.1810882 0.1728420 0.1073055 0.0619528 1.1149850 8 K 1.2375122 -0.0000000 0.0000000 0.0000000 1.0118160 0.3456840 0.0000000 0.1239057 1.1149850 9 K 1.2375122 -0.0000000 -0.0000000 0.0000000 1.0118160 -0.3456840 0.0000000 -0.1239057 1.1149850 10 K 1.0682401 -0.0977293 -0.2993711 -0.0977293 1.1810882 -0.1728420 -0.1073055 -0.0619528 1.1149850 11 K 1.2375122 -0.0000000 0.0000000 0.0000000 1.0118160 0.3456840 0.0000000 0.1239057 1.1149850 12 K 1.0682401 0.0977293 0.2993711 0.0977293 1.1810882 -0.1728420 0.1073055 -0.0619528 1.1149850 13 K 1.2375122 -0.0000000 -0.0000000 0.0000000 1.0118160 -0.3456840 0.0000000 -0.1239057 1.1149850 14 K 1.0682401 0.0977293 -0.2993711 0.0977293 1.1810882 0.1728420 -0.1073055 0.0619528 1.1149850 15 K 1.0682401 0.0977293 0.2993711 0.0977293 1.1810882 -0.1728420 0.1073055 -0.0619528 1.1149850 16 K 1.0682401 -0.0977293 0.2993711 -0.0977293 1.1810882 0.1728420 0.1073055 0.0619528 1.1149850 17 K 1.0682401 -0.0977293 -0.2993711 -0.0977293 1.1810882 -0.1728420 -0.1073055 -0.0619528 1.1149850 18 K 1.0682401 0.0977293 -0.2993711 0.0977293 1.1810882 0.1728420 -0.1073055 0.0619528 1.1149850 19 Ga 2.7576345 -0.0000000 0.0000000 0.0000000 2.7576345 0.0000000 0.0000000 0.0000000 -1.2566808 20 Ga 2.7576345 -0.0000000 0.0000000 0.0000000 2.7576345 0.0000000 0.0000000 0.0000000 -1.2566808 21 Sb -2.2277322 -0.0000000 0.0000000 0.0000000 -4.6252315 0.0000000 0.0000000 0.0000000 -1.6883461 22 Sb -4.0258567 1.0381477 0.0000000 1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 23 Sb -4.0258567 -1.0381477 0.0000000 -1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 24 Sb -4.0258567 -1.0381477 0.0000000 -1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 25 Sb -4.0258567 1.0381477 0.0000000 1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 26 Sb -2.2277322 -0.0000000 0.0000000 0.0000000 -4.6252315 0.0000000 0.0000000 0.0000000 -1.6883461 27 Sb -2.6097521 -0.0000000 0.0000000 0.0000000 -2.6097521 0.0000000 0.0000000 0.0000000 -3.8139318 28 Sb -2.6097521 -0.0000000 0.0000000 0.0000000 -2.6097521 0.0000000 0.0000000 0.0000000 -3.8139318 ---------------------------------------------------------------------------- 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: 701 Number of blocks in projector: 390 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 375 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (701, 686), data: False |-- (130, 125), data: True |-- (196, 194), data: True |-- (375, 367), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.578 Solver_block: 160 / 160 - Time: 0.392 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.985 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 701 Number of blocks in projector: 390 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 375 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (701, 686), data: False |-- (130, 125), data: True |-- (196, 194), data: True |-- (375, 367), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:13:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:13:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.143725926841743 0.000000000000000 0.000000000000000 b -5.071862963420871 8.784724341671799 0.000000000000000 c 0.000000000000000 0.000000000000000 10.413648750000000 Atomic positions (fractional): 1 Na 0.23048005315231 0.11524002657615 0.75000000000000 22.990 2 Na 0.88475997342385 0.76951994684769 0.75000000000000 22.990 3 Na 0.11524002657615 0.88475997342385 0.25000000000000 22.990 4 Na 0.76951994684769 0.88475997342385 0.25000000000000 22.990 5 Na 0.88475997342385 0.11524002657615 0.75000000000000 22.990 6 Na 0.11524002657615 0.23048005315231 0.25000000000000 22.990 7 K 0.41473832958094 0.20736916479047 0.46015496618276 39.098 8 K 0.79263083520953 0.58526167041906 0.03984503381724 39.098 9 K 0.20736916479047 0.41473832958094 0.53984503381724 39.098 10 K 0.58526167041906 0.79263083520953 0.96015496618276 39.098 11 K 0.20736916479047 0.41473832958094 0.96015496618276 39.098 12 K 0.20736916479047 0.79263083520953 0.96015496618276 39.098 13 K 0.79263083520953 0.58526167041906 0.46015496618276 39.098 14 K 0.20736916479047 0.79263083520953 0.53984503381724 39.098 15 K 0.79263083520953 0.20736916479047 0.03984503381724 39.098 16 K 0.58526167041906 0.79263083520953 0.53984503381724 39.098 17 K 0.41473832958094 0.20736916479047 0.03984503381724 39.098 18 K 0.79263083520953 0.20736916479047 0.46015496618276 39.098 19 Ga 0.33333333333333 0.66666666666667 0.25000000000000 69.723 20 Ga 0.66666666666667 0.33333333333333 0.75000000000000 69.723 21 Sb 0.48145933957377 0.96291867914753 0.25000000000000 121.760 22 Sb 0.51854066042623 0.48145933957377 0.75000000000000 121.760 23 Sb 0.96291867914753 0.48145933957377 0.75000000000000 121.760 24 Sb 0.03708132085247 0.51854066042623 0.25000000000000 121.760 25 Sb 0.48145933957377 0.51854066042623 0.25000000000000 121.760 26 Sb 0.51854066042623 0.03708132085247 0.75000000000000 121.760 27 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 28 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.287451853683486 0.000000000000000 0.000000000000000 b -10.143725926841743 17.569448683343598 0.000000000000000 c 0.000000000000000 0.000000000000000 10.413648750000000 Atomic positions (fractional): 1 Na 0.11524002657615 0.05762001328808 0.75000000000000 22.990 > 1 2 Na 0.61524002657615 0.05762001328808 0.75000000000000 22.990 > 1 3 Na 0.11524002657615 0.55762001328808 0.75000000000000 22.990 > 1 4 Na 0.61524002657615 0.55762001328808 0.75000000000000 22.990 > 1 5 Na 0.44237998671192 0.38475997342385 0.75000000000000 22.990 > 5 6 Na 0.94237998671192 0.38475997342385 0.75000000000000 22.990 > 5 7 Na 0.44237998671192 0.88475997342385 0.75000000000000 22.990 > 5 8 Na 0.94237998671192 0.88475997342385 0.75000000000000 22.990 > 5 9 Na 0.05762001328808 0.44237998671192 0.25000000000000 22.990 > 9 10 Na 0.55762001328808 0.44237998671192 0.25000000000000 22.990 > 9 11 Na 0.05762001328808 0.94237998671192 0.25000000000000 22.990 > 9 12 Na 0.55762001328808 0.94237998671192 0.25000000000000 22.990 > 9 13 Na 0.38475997342385 0.44237998671192 0.25000000000000 22.990 > 13 14 Na 0.88475997342385 0.44237998671192 0.25000000000000 22.990 > 13 15 Na 0.38475997342385 0.94237998671192 0.25000000000000 22.990 > 13 16 Na 0.88475997342385 0.94237998671192 0.25000000000000 22.990 > 13 17 Na 0.44237998671192 0.05762001328808 0.75000000000000 22.990 > 17 18 Na 0.94237998671192 0.05762001328808 0.75000000000000 22.990 > 17 19 Na 0.44237998671192 0.55762001328808 0.75000000000000 22.990 > 17 20 Na 0.94237998671192 0.55762001328808 0.75000000000000 22.990 > 17 21 Na 0.05762001328808 0.11524002657615 0.25000000000000 22.990 > 21 22 Na 0.55762001328808 0.11524002657615 0.25000000000000 22.990 > 21 23 Na 0.05762001328808 0.61524002657615 0.25000000000000 22.990 > 21 24 Na 0.55762001328808 0.61524002657615 0.25000000000000 22.990 > 21 25 K 0.20736916479047 0.10368458239524 0.46015496618276 39.098 > 25 26 K 0.70736916479047 0.10368458239524 0.46015496618276 39.098 > 25 27 K 0.20736916479047 0.60368458239524 0.46015496618276 39.098 > 25 28 K 0.70736916479047 0.60368458239524 0.46015496618276 39.098 > 25 29 K 0.39631541760476 0.29263083520953 0.03984503381724 39.098 > 29 30 K 0.89631541760476 0.29263083520953 0.03984503381724 39.098 > 29 31 K 0.39631541760476 0.79263083520953 0.03984503381724 39.098 > 29 32 K 0.89631541760476 0.79263083520953 0.03984503381724 39.098 > 29 33 K 0.10368458239524 0.20736916479047 0.53984503381724 39.098 > 33 34 K 0.60368458239524 0.20736916479047 0.53984503381724 39.098 > 33 35 K 0.10368458239524 0.70736916479047 0.53984503381724 39.098 > 33 36 K 0.60368458239524 0.70736916479047 0.53984503381724 39.098 > 33 37 K 0.29263083520953 0.39631541760476 0.96015496618276 39.098 > 37 38 K 0.79263083520953 0.39631541760476 0.96015496618276 39.098 > 37 39 K 0.29263083520953 0.89631541760476 0.96015496618276 39.098 > 37 40 K 0.79263083520953 0.89631541760476 0.96015496618276 39.098 > 37 41 K 0.10368458239524 0.20736916479047 0.96015496618276 39.098 > 41 42 K 0.60368458239524 0.20736916479047 0.96015496618276 39.098 > 41 43 K 0.10368458239524 0.70736916479047 0.96015496618276 39.098 > 41 44 K 0.60368458239524 0.70736916479047 0.96015496618276 39.098 > 41 45 K 0.10368458239524 0.39631541760476 0.96015496618276 39.098 > 45 46 K 0.60368458239524 0.39631541760476 0.96015496618276 39.098 > 45 47 K 0.10368458239524 0.89631541760476 0.96015496618276 39.098 > 45 48 K 0.60368458239524 0.89631541760476 0.96015496618276 39.098 > 45 49 K 0.39631541760476 0.29263083520953 0.46015496618276 39.098 > 49 50 K 0.89631541760476 0.29263083520953 0.46015496618276 39.098 > 49 51 K 0.39631541760476 0.79263083520953 0.46015496618276 39.098 > 49 52 K 0.89631541760476 0.79263083520953 0.46015496618276 39.098 > 49 53 K 0.10368458239524 0.39631541760476 0.53984503381724 39.098 > 53 54 K 0.60368458239524 0.39631541760476 0.53984503381724 39.098 > 53 55 K 0.10368458239524 0.89631541760476 0.53984503381724 39.098 > 53 56 K 0.60368458239524 0.89631541760476 0.53984503381724 39.098 > 53 57 K 0.39631541760476 0.10368458239524 0.03984503381724 39.098 > 57 58 K 0.89631541760476 0.10368458239524 0.03984503381724 39.098 > 57 59 K 0.39631541760476 0.60368458239524 0.03984503381724 39.098 > 57 60 K 0.89631541760476 0.60368458239524 0.03984503381724 39.098 > 57 61 K 0.29263083520953 0.39631541760476 0.53984503381724 39.098 > 61 62 K 0.79263083520953 0.39631541760476 0.53984503381724 39.098 > 61 63 K 0.29263083520953 0.89631541760476 0.53984503381724 39.098 > 61 64 K 0.79263083520953 0.89631541760476 0.53984503381724 39.098 > 61 65 K 0.20736916479047 0.10368458239524 0.03984503381724 39.098 > 65 66 K 0.70736916479047 0.10368458239524 0.03984503381724 39.098 > 65 67 K 0.20736916479047 0.60368458239524 0.03984503381724 39.098 > 65 68 K 0.70736916479047 0.60368458239524 0.03984503381724 39.098 > 65 69 K 0.39631541760476 0.10368458239524 0.46015496618276 39.098 > 69 70 K 0.89631541760476 0.10368458239524 0.46015496618276 39.098 > 69 71 K 0.39631541760476 0.60368458239524 0.46015496618276 39.098 > 69 72 K 0.89631541760476 0.60368458239524 0.46015496618276 39.098 > 69 73 Ga 0.16666666666667 0.33333333333333 0.25000000000000 69.723 > 73 74 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 > 73 75 Ga 0.16666666666667 0.83333333333333 0.25000000000000 69.723 > 73 76 Ga 0.66666666666667 0.83333333333333 0.25000000000000 69.723 > 73 77 Ga 0.33333333333333 0.16666666666667 0.75000000000000 69.723 > 77 78 Ga 0.83333333333333 0.16666666666667 0.75000000000000 69.723 > 77 79 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 > 77 80 Ga 0.83333333333333 0.66666666666667 0.75000000000000 69.723 > 77 81 Sb 0.24072966978688 0.48145933957377 0.25000000000000 121.760 > 81 82 Sb 0.74072966978688 0.48145933957377 0.25000000000000 121.760 > 81 83 Sb 0.24072966978688 0.98145933957377 0.25000000000000 121.760 > 81 84 Sb 0.74072966978688 0.98145933957377 0.25000000000000 121.760 > 81 85 Sb 0.25927033021312 0.24072966978688 0.75000000000000 121.760 > 85 86 Sb 0.75927033021312 0.24072966978688 0.75000000000000 121.760 > 85 87 Sb 0.25927033021312 0.74072966978688 0.75000000000000 121.760 > 85 88 Sb 0.75927033021312 0.74072966978688 0.75000000000000 121.760 > 85 89 Sb 0.48145933957377 0.24072966978688 0.75000000000000 121.760 > 89 90 Sb 0.98145933957377 0.24072966978688 0.75000000000000 121.760 > 89 91 Sb 0.48145933957377 0.74072966978688 0.75000000000000 121.760 > 89 92 Sb 0.98145933957377 0.74072966978688 0.75000000000000 121.760 > 89 93 Sb 0.01854066042623 0.25927033021312 0.25000000000000 121.760 > 93 94 Sb 0.51854066042623 0.25927033021312 0.25000000000000 121.760 > 93 95 Sb 0.01854066042623 0.75927033021312 0.25000000000000 121.760 > 93 96 Sb 0.51854066042623 0.75927033021312 0.25000000000000 121.760 > 93 97 Sb 0.24072966978688 0.25927033021312 0.25000000000000 121.760 > 97 98 Sb 0.74072966978688 0.25927033021312 0.25000000000000 121.760 > 97 99 Sb 0.24072966978688 0.75927033021312 0.25000000000000 121.760 > 97 100 Sb 0.74072966978688 0.75927033021312 0.25000000000000 121.760 > 97 101 Sb 0.25927033021312 0.01854066042623 0.75000000000000 121.760 > 101 102 Sb 0.75927033021312 0.01854066042623 0.75000000000000 121.760 > 101 103 Sb 0.25927033021312 0.51854066042623 0.75000000000000 121.760 > 101 104 Sb 0.75927033021312 0.51854066042623 0.75000000000000 121.760 > 101 105 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 105 106 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 105 107 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 105 108 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 105 109 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 109 110 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 109 111 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 109 112 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1789832 -0.0000000 0.0000000 0.0000000 13.1789832 0.0000000 0.0000000 0.0000000 7.8150474 -------------------------- Born effective charges -------------------------- 1 Na 1.3576605 0.3980270 0.0000000 0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 2 Na 0.6682575 0.0000000 0.0000000 0.0000000 1.5874615 0.0000000 0.0000000 0.0000000 1.1485803 3 Na 1.3576605 -0.3980270 0.0000000 -0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 4 Na 1.3576605 0.3980270 0.0000000 0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 5 Na 1.3576605 -0.3980270 0.0000000 -0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 6 Na 0.6682575 0.0000000 0.0000000 0.0000000 1.5874615 0.0000000 0.0000000 0.0000000 1.1485803 7 K 1.0682401 -0.0977293 0.2993711 -0.0977293 1.1810882 0.1728420 0.1073055 0.0619528 1.1149850 8 K 1.2375122 -0.0000000 0.0000000 0.0000000 1.0118160 0.3456840 0.0000000 0.1239057 1.1149850 9 K 1.2375122 -0.0000000 -0.0000000 0.0000000 1.0118160 -0.3456840 0.0000000 -0.1239057 1.1149850 10 K 1.0682401 -0.0977293 -0.2993711 -0.0977293 1.1810882 -0.1728420 -0.1073055 -0.0619528 1.1149850 11 K 1.2375122 -0.0000000 0.0000000 0.0000000 1.0118160 0.3456840 0.0000000 0.1239057 1.1149850 12 K 1.0682401 0.0977293 0.2993711 0.0977293 1.1810882 -0.1728420 0.1073055 -0.0619528 1.1149850 13 K 1.2375122 -0.0000000 -0.0000000 0.0000000 1.0118160 -0.3456840 0.0000000 -0.1239057 1.1149850 14 K 1.0682401 0.0977293 -0.2993711 0.0977293 1.1810882 0.1728420 -0.1073055 0.0619528 1.1149850 15 K 1.0682401 0.0977293 0.2993711 0.0977293 1.1810882 -0.1728420 0.1073055 -0.0619528 1.1149850 16 K 1.0682401 -0.0977293 0.2993711 -0.0977293 1.1810882 0.1728420 0.1073055 0.0619528 1.1149850 17 K 1.0682401 -0.0977293 -0.2993711 -0.0977293 1.1810882 -0.1728420 -0.1073055 -0.0619528 1.1149850 18 K 1.0682401 0.0977293 -0.2993711 0.0977293 1.1810882 0.1728420 -0.1073055 0.0619528 1.1149850 19 Ga 2.7576345 -0.0000000 0.0000000 0.0000000 2.7576345 0.0000000 0.0000000 0.0000000 -1.2566808 20 Ga 2.7576345 -0.0000000 0.0000000 0.0000000 2.7576345 0.0000000 0.0000000 0.0000000 -1.2566808 21 Sb -2.2277322 -0.0000000 0.0000000 0.0000000 -4.6252315 0.0000000 0.0000000 0.0000000 -1.6883461 22 Sb -4.0258567 1.0381477 0.0000000 1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 23 Sb -4.0258567 -1.0381477 0.0000000 -1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 24 Sb -4.0258567 -1.0381477 0.0000000 -1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 25 Sb -4.0258567 1.0381477 0.0000000 1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 26 Sb -2.2277322 -0.0000000 0.0000000 0.0000000 -4.6252315 0.0000000 0.0000000 0.0000000 -1.6883461 27 Sb -2.6097521 -0.0000000 0.0000000 0.0000000 -2.6097521 0.0000000 0.0000000 0.0000000 -3.8139318 28 Sb -2.6097521 -0.0000000 0.0000000 0.0000000 -2.6097521 0.0000000 0.0000000 0.0000000 -3.8139318 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000021 (xxy) -0.00000021 (xxy) -0.00000021 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yz) 0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:13:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:13:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.143725926841743 0.000000000000000 0.000000000000000 b -5.071862963420871 8.784724341671799 0.000000000000000 c 0.000000000000000 0.000000000000000 10.413648750000000 Atomic positions (fractional): 1 Na 0.23048005315231 0.11524002657615 0.75000000000000 22.990 2 Na 0.88475997342385 0.76951994684769 0.75000000000000 22.990 3 Na 0.11524002657615 0.88475997342385 0.25000000000000 22.990 4 Na 0.76951994684769 0.88475997342385 0.25000000000000 22.990 5 Na 0.88475997342385 0.11524002657615 0.75000000000000 22.990 6 Na 0.11524002657615 0.23048005315231 0.25000000000000 22.990 7 K 0.41473832958094 0.20736916479047 0.46015496618276 39.098 8 K 0.79263083520953 0.58526167041906 0.03984503381724 39.098 9 K 0.20736916479047 0.41473832958094 0.53984503381724 39.098 10 K 0.58526167041906 0.79263083520953 0.96015496618276 39.098 11 K 0.20736916479047 0.41473832958094 0.96015496618276 39.098 12 K 0.20736916479047 0.79263083520953 0.96015496618276 39.098 13 K 0.79263083520953 0.58526167041906 0.46015496618276 39.098 14 K 0.20736916479047 0.79263083520953 0.53984503381724 39.098 15 K 0.79263083520953 0.20736916479047 0.03984503381724 39.098 16 K 0.58526167041906 0.79263083520953 0.53984503381724 39.098 17 K 0.41473832958094 0.20736916479047 0.03984503381724 39.098 18 K 0.79263083520953 0.20736916479047 0.46015496618276 39.098 19 Ga 0.33333333333333 0.66666666666667 0.25000000000000 69.723 20 Ga 0.66666666666667 0.33333333333333 0.75000000000000 69.723 21 Sb 0.48145933957377 0.96291867914753 0.25000000000000 121.760 22 Sb 0.51854066042623 0.48145933957377 0.75000000000000 121.760 23 Sb 0.96291867914753 0.48145933957377 0.75000000000000 121.760 24 Sb 0.03708132085247 0.51854066042623 0.25000000000000 121.760 25 Sb 0.48145933957377 0.51854066042623 0.25000000000000 121.760 26 Sb 0.51854066042623 0.03708132085247 0.75000000000000 121.760 27 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 28 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.287451853683486 0.000000000000000 0.000000000000000 b -10.143725926841743 17.569448683343598 0.000000000000000 c 0.000000000000000 0.000000000000000 10.413648750000000 Atomic positions (fractional): 1 Na 0.11524002657615 0.05762001328808 0.75000000000000 22.990 > 1 2 Na 0.61524002657615 0.05762001328808 0.75000000000000 22.990 > 1 3 Na 0.11524002657615 0.55762001328808 0.75000000000000 22.990 > 1 4 Na 0.61524002657615 0.55762001328808 0.75000000000000 22.990 > 1 5 Na 0.44237998671192 0.38475997342385 0.75000000000000 22.990 > 5 6 Na 0.94237998671192 0.38475997342385 0.75000000000000 22.990 > 5 7 Na 0.44237998671192 0.88475997342385 0.75000000000000 22.990 > 5 8 Na 0.94237998671192 0.88475997342385 0.75000000000000 22.990 > 5 9 Na 0.05762001328808 0.44237998671192 0.25000000000000 22.990 > 9 10 Na 0.55762001328808 0.44237998671192 0.25000000000000 22.990 > 9 11 Na 0.05762001328808 0.94237998671192 0.25000000000000 22.990 > 9 12 Na 0.55762001328808 0.94237998671192 0.25000000000000 22.990 > 9 13 Na 0.38475997342385 0.44237998671192 0.25000000000000 22.990 > 13 14 Na 0.88475997342385 0.44237998671192 0.25000000000000 22.990 > 13 15 Na 0.38475997342385 0.94237998671192 0.25000000000000 22.990 > 13 16 Na 0.88475997342385 0.94237998671192 0.25000000000000 22.990 > 13 17 Na 0.44237998671192 0.05762001328808 0.75000000000000 22.990 > 17 18 Na 0.94237998671192 0.05762001328808 0.75000000000000 22.990 > 17 19 Na 0.44237998671192 0.55762001328808 0.75000000000000 22.990 > 17 20 Na 0.94237998671192 0.55762001328808 0.75000000000000 22.990 > 17 21 Na 0.05762001328808 0.11524002657615 0.25000000000000 22.990 > 21 22 Na 0.55762001328808 0.11524002657615 0.25000000000000 22.990 > 21 23 Na 0.05762001328808 0.61524002657615 0.25000000000000 22.990 > 21 24 Na 0.55762001328808 0.61524002657615 0.25000000000000 22.990 > 21 25 K 0.20736916479047 0.10368458239524 0.46015496618276 39.098 > 25 26 K 0.70736916479047 0.10368458239524 0.46015496618276 39.098 > 25 27 K 0.20736916479047 0.60368458239524 0.46015496618276 39.098 > 25 28 K 0.70736916479047 0.60368458239524 0.46015496618276 39.098 > 25 29 K 0.39631541760476 0.29263083520953 0.03984503381724 39.098 > 29 30 K 0.89631541760476 0.29263083520953 0.03984503381724 39.098 > 29 31 K 0.39631541760476 0.79263083520953 0.03984503381724 39.098 > 29 32 K 0.89631541760476 0.79263083520953 0.03984503381724 39.098 > 29 33 K 0.10368458239524 0.20736916479047 0.53984503381724 39.098 > 33 34 K 0.60368458239524 0.20736916479047 0.53984503381724 39.098 > 33 35 K 0.10368458239524 0.70736916479047 0.53984503381724 39.098 > 33 36 K 0.60368458239524 0.70736916479047 0.53984503381724 39.098 > 33 37 K 0.29263083520953 0.39631541760476 0.96015496618276 39.098 > 37 38 K 0.79263083520953 0.39631541760476 0.96015496618276 39.098 > 37 39 K 0.29263083520953 0.89631541760476 0.96015496618276 39.098 > 37 40 K 0.79263083520953 0.89631541760476 0.96015496618276 39.098 > 37 41 K 0.10368458239524 0.20736916479047 0.96015496618276 39.098 > 41 42 K 0.60368458239524 0.20736916479047 0.96015496618276 39.098 > 41 43 K 0.10368458239524 0.70736916479047 0.96015496618276 39.098 > 41 44 K 0.60368458239524 0.70736916479047 0.96015496618276 39.098 > 41 45 K 0.10368458239524 0.39631541760476 0.96015496618276 39.098 > 45 46 K 0.60368458239524 0.39631541760476 0.96015496618276 39.098 > 45 47 K 0.10368458239524 0.89631541760476 0.96015496618276 39.098 > 45 48 K 0.60368458239524 0.89631541760476 0.96015496618276 39.098 > 45 49 K 0.39631541760476 0.29263083520953 0.46015496618276 39.098 > 49 50 K 0.89631541760476 0.29263083520953 0.46015496618276 39.098 > 49 51 K 0.39631541760476 0.79263083520953 0.46015496618276 39.098 > 49 52 K 0.89631541760476 0.79263083520953 0.46015496618276 39.098 > 49 53 K 0.10368458239524 0.39631541760476 0.53984503381724 39.098 > 53 54 K 0.60368458239524 0.39631541760476 0.53984503381724 39.098 > 53 55 K 0.10368458239524 0.89631541760476 0.53984503381724 39.098 > 53 56 K 0.60368458239524 0.89631541760476 0.53984503381724 39.098 > 53 57 K 0.39631541760476 0.10368458239524 0.03984503381724 39.098 > 57 58 K 0.89631541760476 0.10368458239524 0.03984503381724 39.098 > 57 59 K 0.39631541760476 0.60368458239524 0.03984503381724 39.098 > 57 60 K 0.89631541760476 0.60368458239524 0.03984503381724 39.098 > 57 61 K 0.29263083520953 0.39631541760476 0.53984503381724 39.098 > 61 62 K 0.79263083520953 0.39631541760476 0.53984503381724 39.098 > 61 63 K 0.29263083520953 0.89631541760476 0.53984503381724 39.098 > 61 64 K 0.79263083520953 0.89631541760476 0.53984503381724 39.098 > 61 65 K 0.20736916479047 0.10368458239524 0.03984503381724 39.098 > 65 66 K 0.70736916479047 0.10368458239524 0.03984503381724 39.098 > 65 67 K 0.20736916479047 0.60368458239524 0.03984503381724 39.098 > 65 68 K 0.70736916479047 0.60368458239524 0.03984503381724 39.098 > 65 69 K 0.39631541760476 0.10368458239524 0.46015496618276 39.098 > 69 70 K 0.89631541760476 0.10368458239524 0.46015496618276 39.098 > 69 71 K 0.39631541760476 0.60368458239524 0.46015496618276 39.098 > 69 72 K 0.89631541760476 0.60368458239524 0.46015496618276 39.098 > 69 73 Ga 0.16666666666667 0.33333333333333 0.25000000000000 69.723 > 73 74 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 > 73 75 Ga 0.16666666666667 0.83333333333333 0.25000000000000 69.723 > 73 76 Ga 0.66666666666667 0.83333333333333 0.25000000000000 69.723 > 73 77 Ga 0.33333333333333 0.16666666666667 0.75000000000000 69.723 > 77 78 Ga 0.83333333333333 0.16666666666667 0.75000000000000 69.723 > 77 79 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 > 77 80 Ga 0.83333333333333 0.66666666666667 0.75000000000000 69.723 > 77 81 Sb 0.24072966978688 0.48145933957377 0.25000000000000 121.760 > 81 82 Sb 0.74072966978688 0.48145933957377 0.25000000000000 121.760 > 81 83 Sb 0.24072966978688 0.98145933957377 0.25000000000000 121.760 > 81 84 Sb 0.74072966978688 0.98145933957377 0.25000000000000 121.760 > 81 85 Sb 0.25927033021312 0.24072966978688 0.75000000000000 121.760 > 85 86 Sb 0.75927033021312 0.24072966978688 0.75000000000000 121.760 > 85 87 Sb 0.25927033021312 0.74072966978688 0.75000000000000 121.760 > 85 88 Sb 0.75927033021312 0.74072966978688 0.75000000000000 121.760 > 85 89 Sb 0.48145933957377 0.24072966978688 0.75000000000000 121.760 > 89 90 Sb 0.98145933957377 0.24072966978688 0.75000000000000 121.760 > 89 91 Sb 0.48145933957377 0.74072966978688 0.75000000000000 121.760 > 89 92 Sb 0.98145933957377 0.74072966978688 0.75000000000000 121.760 > 89 93 Sb 0.01854066042623 0.25927033021312 0.25000000000000 121.760 > 93 94 Sb 0.51854066042623 0.25927033021312 0.25000000000000 121.760 > 93 95 Sb 0.01854066042623 0.75927033021312 0.25000000000000 121.760 > 93 96 Sb 0.51854066042623 0.75927033021312 0.25000000000000 121.760 > 93 97 Sb 0.24072966978688 0.25927033021312 0.25000000000000 121.760 > 97 98 Sb 0.74072966978688 0.25927033021312 0.25000000000000 121.760 > 97 99 Sb 0.24072966978688 0.75927033021312 0.25000000000000 121.760 > 97 100 Sb 0.74072966978688 0.75927033021312 0.25000000000000 121.760 > 97 101 Sb 0.25927033021312 0.01854066042623 0.75000000000000 121.760 > 101 102 Sb 0.75927033021312 0.01854066042623 0.75000000000000 121.760 > 101 103 Sb 0.25927033021312 0.51854066042623 0.75000000000000 121.760 > 101 104 Sb 0.75927033021312 0.51854066042623 0.75000000000000 121.760 > 101 105 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 105 106 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 105 107 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 105 108 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 105 109 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 109 110 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 109 111 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 109 112 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.1789832 -0.0000000 0.0000000 0.0000000 13.1789832 0.0000000 0.0000000 0.0000000 7.8150474 -------------------------- Born effective charges -------------------------- 1 Na 1.3576605 0.3980270 0.0000000 0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 2 Na 0.6682575 0.0000000 0.0000000 0.0000000 1.5874615 0.0000000 0.0000000 0.0000000 1.1485803 3 Na 1.3576605 -0.3980270 0.0000000 -0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 4 Na 1.3576605 0.3980270 0.0000000 0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 5 Na 1.3576605 -0.3980270 0.0000000 -0.3980270 0.8980585 0.0000000 0.0000000 0.0000000 1.1485803 6 Na 0.6682575 0.0000000 0.0000000 0.0000000 1.5874615 0.0000000 0.0000000 0.0000000 1.1485803 7 K 1.0682401 -0.0977293 0.2993711 -0.0977293 1.1810882 0.1728420 0.1073055 0.0619528 1.1149850 8 K 1.2375122 -0.0000000 0.0000000 0.0000000 1.0118160 0.3456840 0.0000000 0.1239057 1.1149850 9 K 1.2375122 -0.0000000 -0.0000000 0.0000000 1.0118160 -0.3456840 0.0000000 -0.1239057 1.1149850 10 K 1.0682401 -0.0977293 -0.2993711 -0.0977293 1.1810882 -0.1728420 -0.1073055 -0.0619528 1.1149850 11 K 1.2375122 -0.0000000 0.0000000 0.0000000 1.0118160 0.3456840 0.0000000 0.1239057 1.1149850 12 K 1.0682401 0.0977293 0.2993711 0.0977293 1.1810882 -0.1728420 0.1073055 -0.0619528 1.1149850 13 K 1.2375122 -0.0000000 -0.0000000 0.0000000 1.0118160 -0.3456840 0.0000000 -0.1239057 1.1149850 14 K 1.0682401 0.0977293 -0.2993711 0.0977293 1.1810882 0.1728420 -0.1073055 0.0619528 1.1149850 15 K 1.0682401 0.0977293 0.2993711 0.0977293 1.1810882 -0.1728420 0.1073055 -0.0619528 1.1149850 16 K 1.0682401 -0.0977293 0.2993711 -0.0977293 1.1810882 0.1728420 0.1073055 0.0619528 1.1149850 17 K 1.0682401 -0.0977293 -0.2993711 -0.0977293 1.1810882 -0.1728420 -0.1073055 -0.0619528 1.1149850 18 K 1.0682401 0.0977293 -0.2993711 0.0977293 1.1810882 0.1728420 -0.1073055 0.0619528 1.1149850 19 Ga 2.7576345 -0.0000000 0.0000000 0.0000000 2.7576345 0.0000000 0.0000000 0.0000000 -1.2566808 20 Ga 2.7576345 -0.0000000 0.0000000 0.0000000 2.7576345 0.0000000 0.0000000 0.0000000 -1.2566808 21 Sb -2.2277322 -0.0000000 0.0000000 0.0000000 -4.6252315 0.0000000 0.0000000 0.0000000 -1.6883461 22 Sb -4.0258567 1.0381477 0.0000000 1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 23 Sb -4.0258567 -1.0381477 0.0000000 -1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 24 Sb -4.0258567 -1.0381477 0.0000000 -1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 25 Sb -4.0258567 1.0381477 0.0000000 1.0381477 -2.8271070 0.0000000 0.0000000 0.0000000 -1.6883461 26 Sb -2.2277322 -0.0000000 0.0000000 0.0000000 -4.6252315 0.0000000 0.0000000 0.0000000 -1.6883461 27 Sb -2.6097521 -0.0000000 0.0000000 0.0000000 -2.6097521 0.0000000 0.0000000 0.0000000 -3.8139318 28 Sb -2.6097521 -0.0000000 0.0000000 0.0000000 -2.6097521 0.0000000 0.0000000 0.0000000 -3.8139318 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000021 (xxy) -0.00000021 (xxy) -0.00000021 (xyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 6 6 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 315, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/21) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.735 ( 0.000 0.000 0.000) 0.000 4.845 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/21) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 14.671 8.470 0.000) 16.941 0.360 ( 16.141 9.319 0.000) 18.638 0.641 ( 28.163 16.260 0.000) 32.520 1.162 ( -0.632 -0.365 0.000) 0.730 1.165 ( -0.911 -0.526 0.000) 1.052 1.318 ( -3.142 -1.814 0.000) 3.628 1.390 ( 3.332 1.924 0.000) 3.847 1.489 ( 5.240 3.025 0.000) 6.050 1.549 ( -1.252 -0.723 0.000) 1.446 1.611 ( 1.512 0.873 0.000) 1.746 1.631 ( -2.454 -1.417 0.000) 2.834 1.641 ( 3.909 2.257 0.000) 4.514 1.657 ( -0.041 -0.024 0.000) 0.048 1.813 ( -4.689 -2.707 0.000) 5.414 1.851 ( 2.193 1.266 0.000) 2.532 1.880 ( -0.590 -0.341 0.000) 0.681 1.979 ( 5.946 3.433 0.000) 6.866 2.073 ( 3.210 1.853 0.000) 3.707 2.088 ( 5.170 2.985 0.000) 5.970 2.119 ( 1.135 0.655 0.000) 1.310 2.158 ( 4.734 2.733 0.000) 5.466 2.211 ( -2.873 -1.659 0.000) 3.317 2.220 ( -1.513 -0.873 0.000) 1.747 2.222 ( 1.782 1.029 0.000) 2.058 2.284 ( 0.969 0.559 0.000) 1.119 2.289 ( 5.964 3.443 0.000) 6.886 2.291 ( -3.185 -1.839 0.000) 3.677 2.303 ( -1.432 -0.827 0.000) 1.653 2.304 ( -1.140 -0.658 0.000) 1.316 2.398 ( 0.700 0.404 0.000) 0.809 2.479 ( -4.169 -2.407 0.000) 4.814 2.528 ( -3.588 -2.072 0.000) 4.143 2.542 ( -1.663 -0.960 0.000) 1.920 2.545 ( -3.222 -1.860 0.000) 3.720 2.582 ( 2.590 1.495 0.000) 2.990 2.610 ( 0.566 0.327 0.000) 0.654 2.640 ( -0.549 -0.317 0.000) 0.634 2.642 ( -3.392 -1.958 0.000) 3.917 2.653 ( -2.819 -1.628 0.000) 3.255 2.687 ( 0.058 0.033 0.000) 0.067 2.694 ( 1.393 0.804 0.000) 1.608 2.753 ( 5.200 3.002 0.000) 6.004 2.775 ( -1.549 -0.894 0.000) 1.789 2.906 ( 1.574 0.909 0.000) 1.818 2.967 ( -2.203 -1.272 0.000) 2.543 2.972 ( -6.546 -3.779 0.000) 7.558 3.004 ( -2.065 -1.192 0.000) 2.385 3.055 ( -2.081 -1.201 0.000) 2.403 3.086 ( 0.142 0.082 0.000) 0.164 3.158 ( -6.886 -3.976 0.000) 7.952 3.172 ( 0.282 0.163 0.000) 0.326 3.221 ( -2.989 -1.726 0.000) 3.452 3.339 ( -8.184 -4.725 0.000) 9.450 3.348 ( -4.881 -2.818 0.000) 5.636 3.402 ( -1.107 -0.639 0.000) 1.278 3.420 ( -1.452 -0.838 0.000) 1.676 3.472 ( 0.507 0.292 0.000) 0.585 3.498 ( 2.248 1.298 0.000) 2.596 3.556 ( -2.320 -1.340 0.000) 2.679 3.563 ( 6.774 3.911 0.000) 7.822 3.617 ( -1.827 -1.055 0.000) 2.110 3.643 ( 0.824 0.476 0.000) 0.951 3.646 ( 2.176 1.256 0.000) 2.513 3.762 ( 7.246 4.184 0.000) 8.367 3.828 ( 7.311 4.221 0.000) 8.442 4.019 ( 0.423 0.244 0.000) 0.488 4.192 ( 0.990 0.572 0.000) 1.143 4.205 ( -0.460 -0.266 0.000) 0.531 4.223 ( -1.910 -1.103 0.000) 2.205 4.332 ( -2.402 -1.387 0.000) 2.773 4.364 ( 1.497 0.864 0.000) 1.729 4.389 ( 2.305 1.331 0.000) 2.661 4.604 ( -0.005 -0.003 0.000) 0.006 4.608 ( 0.367 0.212 0.000) 0.424 4.654 ( -0.483 -0.279 0.000) 0.557 4.674 ( 1.104 0.637 0.000) 1.275 4.732 ( -0.198 -0.114 0.000) 0.228 4.796 ( -4.271 -2.466 0.000) 4.932 4.930 ( 1.019 0.588 0.000) 1.176 5.268 ( 0.299 0.173 0.000) 0.346 6.297 ( -0.883 -0.510 0.000) 1.019 6.495 ( -1.853 -1.070 0.000) 2.140 6.513 ( 1.840 1.063 0.000) 2.125 6.543 ( 2.063 1.191 0.000) 2.382 ======================= Grid point 2 (3/21) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 13.113 7.571 0.000) 15.141 0.697 ( 14.325 8.271 0.000) 16.541 1.102 ( -5.311 -3.067 0.000) 6.133 1.148 ( -0.527 -0.304 0.000) 0.608 1.205 ( 22.294 12.872 0.000) 25.743 1.207 ( -6.942 -4.008 0.000) 8.016 1.460 ( 2.389 1.379 0.000) 2.759 1.522 ( -0.160 -0.092 0.000) 0.184 1.577 ( -1.998 -1.154 0.000) 2.307 1.636 ( 0.596 0.344 0.000) 0.688 1.665 ( 0.632 0.365 0.000) 0.730 1.671 ( 9.446 5.453 0.000) 10.907 1.717 ( -3.191 -1.842 0.000) 3.684 1.735 ( 3.813 2.202 0.000) 4.403 1.858 ( -1.333 -0.770 0.000) 1.539 1.925 ( 3.767 2.175 0.000) 4.350 2.070 ( -5.698 -3.290 0.000) 6.580 2.095 ( 2.886 1.666 0.000) 3.333 2.161 ( -7.372 -4.256 0.000) 8.512 2.165 ( -1.071 -0.619 0.000) 1.237 2.171 ( 4.089 2.361 0.000) 4.721 2.179 ( 3.507 2.025 0.000) 4.049 2.265 ( 2.838 1.639 0.000) 3.277 2.277 ( 1.350 0.779 0.000) 1.559 2.289 ( 5.264 3.039 0.000) 6.079 2.293 ( 1.599 0.923 0.000) 1.847 2.294 ( 4.074 2.352 0.000) 4.705 2.314 ( 3.185 1.839 0.000) 3.678 2.393 ( 1.557 0.899 0.000) 1.798 2.420 ( -1.277 -0.737 0.000) 1.475 2.421 ( 1.297 0.749 0.000) 1.497 2.478 ( -2.577 -1.488 0.000) 2.976 2.487 ( 1.043 0.602 0.000) 1.204 2.490 ( -3.745 -2.162 0.000) 4.325 2.569 ( -4.037 -2.331 0.000) 4.661 2.581 ( 0.039 0.022 0.000) 0.045 2.613 ( -2.867 -1.655 0.000) 3.310 2.630 ( 1.044 0.603 0.000) 1.206 2.638 ( -3.287 -1.898 0.000) 3.796 2.641 ( 1.950 1.126 0.000) 2.252 2.687 ( -4.379 -2.528 0.000) 5.056 2.731 ( -2.695 -1.556 0.000) 3.112 2.796 ( -6.027 -3.480 0.000) 6.960 2.822 ( -0.526 -0.304 0.000) 0.608 2.888 ( -3.185 -1.839 0.000) 3.678 2.918 ( -1.649 -0.952 0.000) 1.904 2.964 ( -1.782 -1.029 0.000) 2.058 3.005 ( -1.829 -1.056 0.000) 2.112 3.052 ( -2.149 -1.241 0.000) 2.481 3.076 ( -0.509 -0.294 0.000) 0.588 3.146 ( -1.958 -1.130 0.000) 2.261 3.202 ( 0.290 0.167 0.000) 0.334 3.240 ( -0.416 -0.240 0.000) 0.480 3.248 ( -2.994 -1.728 0.000) 3.457 3.354 ( -2.954 -1.706 0.000) 3.411 3.391 ( -1.026 -0.592 0.000) 1.184 3.499 ( -2.644 -1.527 0.000) 3.053 3.509 ( 2.470 1.426 0.000) 2.852 3.547 ( 1.856 1.072 0.000) 2.144 3.583 ( -1.049 -0.606 0.000) 1.212 3.663 ( 0.900 0.520 0.000) 1.039 3.684 ( 3.956 2.284 0.000) 4.568 3.690 ( 1.558 0.900 0.000) 1.799 3.897 ( 4.242 2.449 0.000) 4.898 3.977 ( 6.102 3.523 0.000) 7.046 3.999 ( -1.960 -1.132 0.000) 2.264 4.174 ( -2.233 -1.289 0.000) 2.578 4.190 ( -0.140 -0.081 0.000) 0.161 4.259 ( -4.027 -2.325 0.000) 4.650 4.260 ( 4.216 2.434 0.000) 4.868 4.387 ( 0.164 0.095 0.000) 0.190 4.446 ( 2.822 1.629 0.000) 3.259 4.606 ( 0.203 0.117 0.000) 0.235 4.619 ( 0.537 0.310 0.000) 0.620 4.640 ( -0.714 -0.412 0.000) 0.824 4.677 ( -6.022 -3.477 0.000) 6.953 4.698 ( 0.874 0.505 0.000) 1.010 4.728 ( -0.199 -0.115 0.000) 0.229 4.958 ( 1.268 0.732 0.000) 1.464 5.277 ( 0.429 0.248 0.000) 0.496 6.276 ( -0.869 -0.502 0.000) 1.003 6.450 ( -1.894 -1.094 0.000) 2.187 6.559 ( 2.051 1.184 0.000) 2.368 6.588 ( 1.618 0.934 0.000) 1.869 ======================= Grid point 3 (4/21) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.000 -0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 1.056 ( -0.000 -0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.479 ( -0.000 -0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.555 ( -0.000 -0.000 0.000) 0.000 1.641 ( -0.000 -0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.777 ( -0.000 -0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.943 ( -0.000 -0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.350 ( -0.000 -0.000 0.000) 0.000 2.376 ( -0.000 -0.000 0.000) 0.000 2.379 ( -0.000 -0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.409 ( -0.000 -0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.422 ( -0.000 -0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.472 ( -0.000 -0.000 0.000) 0.000 2.495 ( -0.000 -0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.574 ( -0.000 -0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.759 ( -0.000 -0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.903 ( -0.000 -0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.115 ( -0.000 -0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.464 ( -0.000 -0.000 0.000) 0.000 3.554 ( -0.000 -0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.708 ( -0.000 -0.000 0.000) 0.000 3.728 ( -0.000 -0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.363 ( -0.000 -0.000 0.000) 0.000 4.498 ( -0.000 -0.000 0.000) 0.000 4.581 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.630 ( -0.000 -0.000 0.000) 0.000 4.708 ( -0.000 -0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 6.266 ( 0.000 0.000 0.000) 0.000 6.427 ( 0.000 0.000 0.000) 0.000 6.586 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/21) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 7.912 13.703 0.000) 15.823 0.632 ( 9.599 16.626 0.000) 19.198 1.050 ( 13.131 22.743 0.000) 26.261 1.133 ( -1.338 -2.318 0.000) 2.676 1.150 ( -1.044 -1.808 0.000) 2.088 1.344 ( 0.392 0.680 0.000) 0.785 1.346 ( -1.254 -2.172 0.000) 2.508 1.537 ( 0.555 0.961 0.000) 1.109 1.615 ( -0.477 -0.827 0.000) 0.954 1.616 ( -0.127 -0.220 0.000) 0.254 1.621 ( 4.478 7.757 0.000) 8.957 1.638 ( -0.295 -0.512 0.000) 0.591 1.716 ( 2.874 4.978 0.000) 5.749 1.730 ( -2.904 -5.030 0.000) 5.808 1.829 ( -1.228 -2.126 0.000) 2.455 1.944 ( 2.970 5.144 0.000) 5.940 2.100 ( 4.109 7.118 0.000) 8.219 2.107 ( -2.094 -3.627 0.000) 4.189 2.120 ( 2.038 3.530 0.000) 4.076 2.122 ( -1.291 -2.237 0.000) 2.583 2.211 ( -0.756 -1.310 0.000) 1.512 2.215 ( -0.304 -0.526 0.000) 0.608 2.232 ( 3.900 6.756 0.000) 7.801 2.251 ( 0.623 1.079 0.000) 1.246 2.261 ( 2.592 4.489 0.000) 5.184 2.279 ( -0.622 -1.077 0.000) 1.243 2.295 ( 0.570 0.987 0.000) 1.139 2.296 ( 0.241 0.417 0.000) 0.482 2.386 ( 2.885 4.997 0.000) 5.770 2.402 ( -2.097 -3.633 0.000) 4.195 2.411 ( 0.510 0.884 0.000) 1.020 2.464 ( -1.410 -2.442 0.000) 2.820 2.516 ( -0.848 -1.468 0.000) 1.695 2.545 ( -0.109 -0.189 0.000) 0.218 2.581 ( -2.930 -5.075 0.000) 5.860 2.600 ( -0.427 -0.740 0.000) 0.855 2.620 ( 1.251 2.166 0.000) 2.501 2.626 ( -0.650 -1.126 0.000) 1.300 2.636 ( -0.196 -0.340 0.000) 0.392 2.674 ( -0.992 -1.719 0.000) 1.985 2.699 ( -0.548 -0.950 0.000) 1.097 2.757 ( 0.080 0.139 0.000) 0.160 2.796 ( 0.711 1.231 0.000) 1.422 2.865 ( -4.813 -8.337 0.000) 9.627 2.897 ( -1.957 -3.390 0.000) 3.914 2.898 ( -3.032 -5.251 0.000) 6.064 2.950 ( -1.355 -2.348 0.000) 2.711 3.013 ( -1.663 -2.881 0.000) 3.327 3.059 ( -2.342 -4.056 0.000) 4.684 3.062 ( -2.517 -4.360 0.000) 5.035 3.182 ( 0.502 0.869 0.000) 1.004 3.206 ( -2.850 -4.936 0.000) 5.699 3.221 ( 1.120 1.941 0.000) 2.241 3.337 ( -1.034 -1.791 0.000) 2.068 3.374 ( -1.182 -2.047 0.000) 2.364 3.401 ( -0.831 -1.439 0.000) 1.662 3.439 ( 0.156 0.270 0.000) 0.312 3.533 ( 1.524 2.640 0.000) 3.049 3.535 ( -1.149 -1.990 0.000) 2.298 3.576 ( -0.079 -0.136 0.000) 0.157 3.663 ( 2.973 5.149 0.000) 5.946 3.675 ( 0.714 1.237 0.000) 1.429 3.686 ( 0.556 0.964 0.000) 1.113 3.862 ( 3.063 5.305 0.000) 6.126 3.940 ( 3.621 6.271 0.000) 7.241 4.000 ( -1.276 -2.211 0.000) 2.553 4.186 ( -1.426 -2.470 0.000) 2.852 4.194 ( -0.438 -0.759 0.000) 0.877 4.231 ( 1.972 3.415 0.000) 3.943 4.307 ( -0.657 -1.138 0.000) 1.315 4.393 ( 0.716 1.240 0.000) 1.431 4.407 ( 0.743 1.287 0.000) 1.486 4.607 ( 0.117 0.203 0.000) 0.234 4.615 ( 0.315 0.546 0.000) 0.630 4.648 ( -0.190 -0.329 0.000) 0.380 4.689 ( 0.418 0.723 0.000) 0.835 4.710 ( -3.596 -6.228 0.000) 7.192 4.729 ( -0.132 -0.229 0.000) 0.265 4.949 ( 0.752 1.303 0.000) 1.505 5.274 ( 0.262 0.454 0.000) 0.524 6.291 ( -0.089 -0.154 0.000) 0.178 6.467 ( -0.836 -1.448 0.000) 1.673 6.542 ( 0.887 1.537 0.000) 1.774 6.569 ( 0.735 1.273 0.000) 1.470 ======================= Grid point 9 (6/21) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 7.872 9.441 0.000) 12.292 0.935 ( 7.698 15.242 0.000) 17.075 1.042 ( -6.864 -2.539 0.000) 7.319 1.120 ( 0.836 -3.072 0.000) 3.183 1.188 ( -11.822 1.592 0.000) 11.929 1.402 ( 9.415 -3.652 0.000) 10.098 1.439 ( 6.730 5.702 0.000) 8.821 1.548 ( -0.817 2.111 0.000) 2.264 1.592 ( -2.505 2.666 0.000) 3.658 1.602 ( 0.201 -2.977 0.000) 2.984 1.654 ( 1.171 -1.783 0.000) 2.133 1.664 ( 0.550 -2.006 0.000) 2.080 1.778 ( 5.165 5.344 0.000) 7.432 1.785 ( 0.644 -5.131 0.000) 5.171 1.820 ( 3.005 5.853 0.000) 6.580 1.998 ( -4.433 -2.048 0.000) 4.884 2.027 ( -0.013 5.945 0.000) 5.945 2.079 ( 0.705 -5.472 0.000) 5.517 2.113 ( -7.091 -1.695 0.000) 7.291 2.153 ( -1.910 3.482 0.000) 3.971 2.182 ( 0.720 -0.958 0.000) 1.199 2.221 ( 1.442 -1.646 0.000) 2.188 2.276 ( 2.407 -0.816 0.000) 2.542 2.301 ( -1.184 1.707 0.000) 2.077 2.302 ( 3.171 -0.672 0.000) 3.241 2.328 ( 1.230 -0.317 0.000) 1.270 2.367 ( 3.572 4.450 0.000) 5.706 2.388 ( 3.408 2.862 0.000) 4.450 2.396 ( 2.988 4.340 0.000) 5.269 2.417 ( 1.246 0.825 0.000) 1.495 2.430 ( 1.441 1.748 0.000) 2.265 2.481 ( -3.433 -0.080 0.000) 3.434 2.485 ( -0.862 3.593 0.000) 3.695 2.519 ( -1.013 -1.348 0.000) 1.686 2.523 ( 2.060 2.309 0.000) 3.095 2.583 ( -5.413 -0.939 0.000) 5.494 2.596 ( -2.692 -2.097 0.000) 3.413 2.622 ( 0.121 1.166 0.000) 1.172 2.647 ( 0.788 1.305 0.000) 1.525 2.647 ( -8.526 -1.503 0.000) 8.658 2.659 ( 1.688 2.589 0.000) 3.090 2.709 ( 1.032 -6.017 0.000) 6.105 2.711 ( -3.924 -0.709 0.000) 3.988 2.795 ( -3.222 -3.446 0.000) 4.717 2.800 ( -0.860 -4.459 0.000) 4.541 2.849 ( 3.966 -8.041 0.000) 8.966 2.915 ( -1.031 -0.775 0.000) 1.290 2.964 ( -0.561 -2.402 0.000) 2.467 2.980 ( 3.065 -8.442 0.000) 8.981 3.018 ( 0.388 -2.099 0.000) 2.134 3.151 ( -2.202 2.052 0.000) 3.010 3.222 ( 2.827 0.321 0.000) 2.846 3.262 ( -0.820 4.514 0.000) 4.588 3.289 ( -3.104 -1.513 0.000) 3.453 3.336 ( -3.068 3.145 0.000) 4.394 3.374 ( -0.350 -1.378 0.000) 1.422 3.472 ( 2.299 -0.600 0.000) 2.376 3.507 ( 0.305 -2.251 0.000) 2.272 3.580 ( 0.502 2.561 0.000) 2.610 3.590 ( -0.523 3.217 0.000) 3.259 3.685 ( 0.852 -1.473 0.000) 1.702 3.697 ( -0.401 1.334 0.000) 1.393 3.734 ( 1.035 2.197 0.000) 2.429 3.918 ( 0.368 -0.853 0.000) 0.929 3.945 ( 0.872 -2.990 0.000) 3.114 4.056 ( 2.633 3.662 0.000) 4.511 4.146 ( -0.747 -1.332 0.000) 1.527 4.162 ( -1.032 -2.310 0.000) 2.530 4.284 ( -3.304 4.872 0.000) 5.887 4.327 ( 3.242 4.223 0.000) 5.324 4.393 ( -1.790 0.334 0.000) 1.821 4.449 ( 4.055 -1.364 0.000) 4.278 4.582 ( -3.574 -6.301 0.000) 7.244 4.611 ( 0.099 0.353 0.000) 0.367 4.623 ( 0.147 -0.041 0.000) 0.153 4.645 ( -0.581 1.078 0.000) 1.225 4.697 ( 0.576 -0.660 0.000) 0.876 4.725 ( -0.067 -0.117 0.000) 0.134 4.971 ( 0.517 0.551 0.000) 0.756 5.282 ( 0.167 0.272 0.000) 0.319 6.290 ( -0.960 1.702 0.000) 1.954 6.446 ( -1.186 0.747 0.000) 1.401 6.566 ( 1.252 -0.484 0.000) 1.342 6.584 ( 1.097 -1.277 0.000) 1.684 ======================= Grid point 15 (7/21) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -0.000 -0.000 0.000) 0.000 1.039 ( -1.796 -3.111 0.000) 3.592 1.039 ( 1.796 3.111 0.000) 3.592 1.208 ( 0.000 0.000 0.000) 0.000 1.223 ( -4.909 -8.502 0.000) 9.817 1.223 ( 4.909 8.502 0.000) 9.817 1.486 ( -0.000 -0.000 0.000) 0.000 1.577 ( -0.306 -0.529 0.000) 0.611 1.577 ( 0.306 0.529 0.000) 0.611 1.624 ( -0.000 -0.000 0.000) 0.000 1.653 ( -0.490 -0.849 0.000) 0.981 1.653 ( 0.490 0.849 0.000) 0.981 1.702 ( -0.000 -0.000 0.000) 0.000 1.862 ( -0.285 -0.494 0.000) 0.570 1.862 ( 0.285 0.494 0.000) 0.570 1.983 ( -0.000 -0.000 0.000) 0.000 2.074 ( -2.403 -4.162 0.000) 4.806 2.074 ( 2.403 4.162 0.000) 4.806 2.124 ( -2.049 -3.549 0.000) 4.098 2.124 ( 2.049 3.549 0.000) 4.098 2.164 ( -0.000 -0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.269 ( -0.562 -0.974 0.000) 1.125 2.269 ( 0.562 0.974 0.000) 1.125 2.308 ( 0.000 0.000 0.000) 0.000 2.348 ( -1.336 -2.314 0.000) 2.672 2.348 ( 1.336 2.314 0.000) 2.672 2.436 ( -0.841 -1.456 0.000) 1.681 2.436 ( 0.841 1.456 0.000) 1.681 2.437 ( 0.000 0.000 0.000) 0.000 2.487 ( -0.881 -1.525 0.000) 1.761 2.487 ( 0.881 1.525 0.000) 1.761 2.572 ( 0.000 0.000 0.000) 0.000 2.574 ( -0.000 -0.000 0.000) 0.000 2.579 ( -1.904 -3.298 0.000) 3.808 2.579 ( 1.904 3.298 0.000) 3.808 2.589 ( -2.865 -4.962 0.000) 5.729 2.589 ( 2.865 4.962 0.000) 5.729 2.611 ( -1.776 -3.076 0.000) 3.552 2.611 ( 1.776 3.076 0.000) 3.552 2.648 ( -0.000 -0.000 0.000) 0.000 2.668 ( -0.000 -0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.725 ( -0.000 -0.000 0.000) 0.000 2.785 ( -0.000 -0.000 0.000) 0.000 2.815 ( -3.555 -6.157 0.000) 7.110 2.815 ( 3.555 6.157 0.000) 7.110 2.925 ( -0.761 -1.318 0.000) 1.521 2.925 ( 0.761 1.318 0.000) 1.521 2.996 ( -0.000 -0.000 0.000) 0.000 3.210 ( -1.708 -2.959 0.000) 3.417 3.210 ( 1.708 2.959 0.000) 3.417 3.237 ( -0.000 -0.000 0.000) 0.000 3.335 ( -1.465 -2.537 0.000) 2.929 3.335 ( 1.465 2.537 0.000) 2.929 3.424 ( -2.210 -3.828 0.000) 4.421 3.424 ( 2.210 3.828 0.000) 4.421 3.487 ( -0.000 -0.000 0.000) 0.000 3.638 ( -1.566 -2.713 0.000) 3.133 3.638 ( 1.566 2.713 0.000) 3.133 3.672 ( -2.026 -3.510 0.000) 4.053 3.672 ( 2.026 3.510 0.000) 4.053 3.756 ( -0.000 -0.000 0.000) 0.000 3.907 ( -0.588 -1.018 0.000) 1.175 3.907 ( 0.588 1.018 0.000) 1.175 4.093 ( -0.000 -0.000 0.000) 0.000 4.135 ( -0.157 -0.272 0.000) 0.315 4.135 ( 0.157 0.272 0.000) 0.315 4.381 ( -1.266 -2.193 0.000) 2.533 4.381 ( 1.266 2.193 0.000) 2.533 4.408 ( -0.735 -1.273 0.000) 1.469 4.408 ( 0.735 1.273 0.000) 1.469 4.478 ( -0.000 -0.000 0.000) 0.000 4.618 ( -0.186 -0.323 0.000) 0.373 4.618 ( 0.186 0.323 0.000) 0.373 4.674 ( -0.822 -1.424 0.000) 1.644 4.674 ( 0.822 1.424 0.000) 1.644 4.724 ( -0.000 -0.000 0.000) 0.000 4.976 ( -0.000 -0.000 0.000) 0.000 5.285 ( -0.000 -0.000 0.000) 0.000 6.314 ( -0.000 -0.000 0.000) 0.000 6.461 ( -0.000 -0.000 0.000) 0.000 6.560 ( -0.266 -0.461 0.000) 0.532 6.560 ( 0.266 0.461 0.000) 0.532 ======================= Grid point 43 (8/21) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 0.000 17.765) 17.765 0.347 ( 0.000 0.000 17.765) 17.765 0.650 ( 0.000 -0.000 32.729) 32.729 1.148 ( -0.000 0.000 -4.676) 4.676 1.148 ( 0.000 0.000 -4.676) 4.676 1.328 ( 0.000 -0.000 0.576) 0.576 1.328 ( 0.000 -0.000 0.576) 0.576 1.443 ( -0.000 0.000 1.115) 1.115 1.567 ( -0.000 -0.000 -2.101) 2.101 1.576 ( -0.000 -0.000 -0.859) 0.859 1.576 ( 0.000 0.000 -0.859) 0.859 1.649 ( 0.000 0.000 -0.445) 0.445 1.649 ( 0.000 -0.000 -0.445) 0.445 1.813 ( -0.000 0.000 -3.163) 3.163 1.813 ( 0.000 0.000 -3.163) 3.163 1.906 ( 0.000 -0.000 1.844) 1.844 1.956 ( -0.000 0.000 -9.012) 9.012 1.965 ( 0.000 0.000 4.995) 4.995 2.007 ( 0.000 0.000 -0.848) 0.848 2.144 ( -0.000 0.000 2.848) 2.848 2.144 ( -0.000 0.000 2.848) 2.848 2.208 ( -0.000 0.000 0.372) 0.372 2.208 ( -0.000 -0.000 0.372) 0.372 2.255 ( 0.000 0.000 1.523) 1.523 2.255 ( 0.000 0.000 1.523) 1.523 2.261 ( 0.000 -0.000 0.343) 0.343 2.261 ( -0.000 0.000 0.343) 0.343 2.377 ( 0.000 0.000 -2.102) 2.102 2.387 ( 0.000 0.000 5.320) 5.320 2.387 ( 0.000 -0.000 5.320) 5.320 2.497 ( 0.000 0.000 -3.671) 3.671 2.502 ( 0.000 0.000 -4.778) 4.778 2.502 ( 0.000 0.000 -4.778) 4.778 2.561 ( 0.000 -0.000 -3.005) 3.005 2.561 ( 0.000 0.000 -3.005) 3.005 2.624 ( -0.000 0.000 3.196) 3.196 2.650 ( 0.000 -0.000 -1.429) 1.429 2.650 ( -0.000 -0.000 -1.429) 1.429 2.670 ( 0.000 0.000 -4.181) 4.181 2.706 ( 0.000 0.000 2.069) 2.069 2.706 ( 0.000 0.000 2.069) 2.069 2.725 ( -0.000 -0.000 3.645) 3.645 2.725 ( 0.000 -0.000 3.645) 3.645 2.881 ( -0.000 0.000 1.545) 1.545 2.990 ( 0.000 -0.000 -7.348) 7.348 3.038 ( 0.000 0.000 0.388) 0.388 3.038 ( 0.000 -0.000 0.388) 0.388 3.076 ( -0.000 0.000 -2.527) 2.527 3.149 ( 0.000 -0.000 -1.679) 1.679 3.149 ( 0.000 -0.000 -1.679) 1.679 3.269 ( 0.000 0.000 3.510) 3.510 3.392 ( 0.000 0.000 1.615) 1.615 3.393 ( -0.000 0.000 6.468) 6.468 3.448 ( 0.000 0.000 0.566) 0.566 3.448 ( -0.000 0.000 0.566) 0.566 3.470 ( 0.000 -0.000 0.119) 0.119 3.470 ( 0.000 0.000 0.119) 0.119 3.505 ( 0.000 0.000 -1.356) 1.356 3.575 ( 0.000 -0.000 -1.265) 1.265 3.575 ( 0.000 0.000 -1.265) 1.265 3.601 ( 0.000 0.000 8.693) 8.693 3.611 ( 0.000 0.000 -2.046) 2.046 3.611 ( -0.000 -0.000 -2.046) 2.046 3.684 ( 0.000 0.000 -2.305) 2.305 3.808 ( 0.000 -0.000 -6.235) 6.235 4.007 ( 0.000 0.000 -2.634) 2.634 4.186 ( 0.000 0.000 -0.964) 0.964 4.191 ( -0.000 -0.000 1.000) 1.000 4.249 ( 0.000 0.000 0.509) 0.509 4.249 ( 0.000 0.000 0.509) 0.509 4.344 ( 0.000 -0.000 -1.475) 1.475 4.344 ( 0.000 -0.000 -1.475) 1.475 4.622 ( 0.000 -0.000 1.530) 1.530 4.622 ( 0.000 0.000 1.530) 1.530 4.664 ( -0.000 0.000 0.344) 0.344 4.664 ( -0.000 0.000 0.344) 0.344 4.835 ( 0.000 -0.000 -0.924) 0.924 4.882 ( -0.000 -0.000 -1.416) 1.416 4.950 ( -0.000 0.000 5.616) 5.616 5.246 ( 0.000 0.000 -2.018) 2.018 6.328 ( 0.000 0.000 2.006) 2.006 6.328 ( 0.000 -0.000 2.006) 2.006 6.497 ( 0.000 0.000 -2.016) 2.016 6.497 ( 0.000 -0.000 -2.016) 2.016 ======================= Grid point 44 (9/21) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 11.126 6.423 11.743) 17.405 0.514 ( 10.636 6.141 13.305) 18.107 0.869 ( 17.786 10.269 21.179) 29.502 1.153 ( 0.388 0.224 -3.136) 3.168 1.170 ( 1.209 0.698 -1.821) 2.295 1.305 ( -2.388 -1.379 0.407) 2.787 1.345 ( 1.566 0.904 -2.015) 2.707 1.486 ( 3.343 1.930 -0.398) 3.880 1.536 ( -2.546 -1.470 -0.877) 3.068 1.589 ( 1.539 0.889 -1.884) 2.590 1.591 ( 0.691 0.399 -3.004) 3.108 1.633 ( -0.655 -0.378 0.225) 0.789 1.690 ( 3.544 2.046 1.478) 4.351 1.805 ( -1.310 -0.756 -2.331) 2.779 1.807 ( 1.499 0.865 -3.820) 4.194 1.893 ( -4.025 -2.324 2.667) 5.358 1.995 ( 5.632 3.251 1.423) 6.657 1.998 ( 3.600 2.079 -6.787) 7.959 2.077 ( 4.906 2.833 -1.031) 5.758 2.168 ( 0.554 0.320 -1.117) 1.287 2.173 ( 2.681 1.548 3.777) 4.883 2.225 ( -1.748 -1.009 1.645) 2.604 2.232 ( 0.686 0.396 3.457) 3.547 2.237 ( 2.428 1.402 0.700) 2.890 2.265 ( -0.283 -0.163 0.095) 0.340 2.269 ( -1.223 -0.706 -0.890) 1.670 2.296 ( 5.202 3.003 0.519) 6.029 2.343 ( -1.387 -0.801 1.803) 2.412 2.369 ( -1.228 -0.709 4.416) 4.638 2.417 ( 0.229 0.132 1.857) 1.876 2.446 ( -3.119 -1.801 -2.880) 4.612 2.470 ( -0.192 -0.111 -3.458) 3.465 2.529 ( 1.561 0.901 -3.112) 3.596 2.534 ( -0.776 -0.448 -1.146) 1.455 2.536 ( -1.981 -1.144 -0.894) 2.456 2.612 ( -3.291 -1.900 -3.136) 4.926 2.630 ( -0.221 -0.128 1.614) 1.634 2.658 ( -1.866 -1.077 0.031) 2.154 2.669 ( -0.554 -0.320 0.998) 1.186 2.695 ( 0.864 0.499 1.026) 1.431 2.721 ( 0.273 0.157 -0.107) 0.332 2.747 ( 0.264 0.153 3.162) 3.177 2.769 ( 3.274 1.890 1.355) 4.016 2.871 ( -0.522 -0.301 -2.040) 2.127 2.968 ( -4.605 -2.659 -2.295) 5.792 2.976 ( -3.844 -2.219 -2.329) 5.013 3.010 ( -0.486 -0.280 -3.641) 3.684 3.063 ( -1.945 -1.123 0.651) 2.338 3.098 ( -2.929 -1.691 3.870) 5.140 3.145 ( -0.623 -0.360 -2.581) 2.679 3.190 ( -5.053 -2.917 3.807) 6.967 3.280 ( -3.942 -2.276 3.864) 5.971 3.345 ( -7.768 -4.485 0.553) 8.987 3.352 ( -6.449 -3.723 0.600) 7.470 3.405 ( -1.143 -0.660 0.761) 1.524 3.437 ( -0.207 -0.119 0.028) 0.240 3.470 ( -1.572 -0.908 1.347) 2.261 3.526 ( -0.780 -0.450 -1.685) 1.911 3.531 ( -0.880 -0.508 2.260) 2.478 3.591 ( -0.694 -0.401 -1.510) 1.710 3.611 ( 3.399 1.962 0.189) 3.929 3.613 ( 3.019 1.743 0.438) 3.514 3.695 ( -1.225 -0.707 1.784) 2.277 3.764 ( 6.820 3.937 0.471) 7.889 3.810 ( 7.362 4.251 -1.777) 8.685 3.995 ( -1.179 -0.681 -3.648) 3.894 4.181 ( 0.371 0.214 0.044) 0.430 4.207 ( 1.658 0.957 1.197) 2.258 4.227 ( -1.919 -1.108 0.500) 2.272 4.318 ( -2.333 -1.347 -1.405) 3.038 4.336 ( 3.221 1.860 -1.986) 4.216 4.374 ( 2.541 1.467 -1.304) 3.210 4.621 ( -0.059 -0.034 1.478) 1.480 4.629 ( 0.663 0.383 1.825) 1.979 4.659 ( -0.427 -0.247 0.402) 0.636 4.674 ( 0.645 0.372 -0.026) 0.745 4.790 ( -3.675 -2.122 -0.495) 4.272 4.806 ( -2.454 -1.417 3.475) 4.484 4.932 ( -0.070 -0.041 2.447) 2.449 5.245 ( -0.051 -0.029 -2.448) 2.449 6.316 ( -0.982 -0.567 1.887) 2.202 6.467 ( 5.429 3.134 -2.524) 6.758 6.476 ( -1.767 -1.020 -1.912) 2.797 6.527 ( 2.337 1.349 -1.612) 3.143 ======================= Grid point 45 (10/21) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 11.001 6.352 10.208) 16.297 0.761 ( 12.396 7.157 6.266) 15.625 1.140 ( -3.625 -2.093 3.956) 5.759 1.162 ( 0.235 0.136 -0.111) 0.293 1.214 ( -5.868 -3.388 1.532) 6.947 1.289 ( 16.331 9.429 7.212) 20.189 1.396 ( 2.990 1.727 -5.502) 6.496 1.480 ( -1.187 -0.685 -5.608) 5.773 1.532 ( -0.721 -0.416 -0.952) 1.264 1.600 ( 0.188 0.108 -4.304) 4.309 1.618 ( 0.895 0.516 -1.704) 1.993 1.702 ( 6.949 4.012 1.687) 8.200 1.754 ( -1.216 -0.702 3.130) 3.430 1.776 ( 2.387 1.378 1.550) 3.162 1.842 ( -0.918 -0.530 -0.212) 1.082 1.862 ( 2.288 1.321 -4.496) 5.215 2.080 ( 2.916 1.684 -5.022) 6.047 2.097 ( 2.321 1.340 0.813) 2.801 2.138 ( -1.995 -1.152 2.791) 3.619 2.149 ( -2.131 -1.230 -2.094) 3.231 2.193 ( 3.346 1.932 2.064) 4.381 2.205 ( -2.852 -1.647 1.504) 3.620 2.237 ( 0.204 0.118 -0.409) 0.472 2.287 ( 3.669 2.119 0.341) 4.251 2.304 ( 3.769 2.176 1.466) 4.593 2.330 ( 5.274 3.045 2.502) 6.584 2.332 ( 1.013 0.585 1.948) 2.272 2.360 ( 1.231 0.711 3.499) 3.777 2.382 ( 2.163 1.249 -1.272) 2.802 2.405 ( -0.231 -0.133 -1.182) 1.211 2.425 ( 0.146 0.084 -1.027) 1.041 2.460 ( -0.043 -0.025 -0.301) 0.306 2.488 ( -2.026 -1.170 0.942) 2.522 2.512 ( -1.456 -0.840 2.218) 2.783 2.559 ( -0.981 -0.566 -0.357) 1.187 2.561 ( -4.816 -2.781 -0.640) 5.598 2.581 ( 1.828 1.055 -4.194) 4.695 2.626 ( -3.082 -1.780 1.143) 3.738 2.641 ( -0.432 -0.249 1.148) 1.251 2.687 ( -3.824 -2.208 -1.272) 4.595 2.697 ( -2.733 -1.578 0.538) 3.201 2.738 ( 0.836 0.483 3.977) 4.092 2.778 ( -3.979 -2.297 -0.443) 4.616 2.851 ( -2.864 -1.654 2.272) 4.013 2.859 ( -0.522 -0.301 -0.286) 0.667 2.923 ( -0.558 -0.322 -1.877) 1.984 3.001 ( -3.155 -1.822 1.205) 3.838 3.011 ( 0.427 0.247 -5.603) 5.624 3.044 ( -2.341 -1.352 5.337) 5.982 3.101 ( -3.131 -1.808 3.847) 5.279 3.107 ( -1.865 -1.077 -3.696) 4.278 3.222 ( -4.108 -2.371 -2.378) 5.306 3.232 ( -1.035 -0.597 1.346) 1.800 3.246 ( -0.970 -0.560 1.394) 1.788 3.357 ( -2.683 -1.549 0.071) 3.099 3.421 ( -1.881 -1.086 1.571) 2.681 3.466 ( 1.894 1.093 -2.327) 3.193 3.486 ( -2.058 -1.188 -0.860) 2.527 3.551 ( 0.389 0.225 -0.875) 0.984 3.561 ( -0.248 -0.143 -0.335) 0.441 3.626 ( 0.640 0.370 -3.555) 3.631 3.706 ( 1.039 0.600 0.541) 1.316 3.731 ( 4.147 2.394 4.231) 6.390 3.888 ( 3.705 2.139 -0.814) 4.354 3.959 ( -1.683 -0.971 -3.697) 4.177 3.959 ( 5.950 3.435 -1.905) 7.130 4.177 ( -2.295 -1.325 0.388) 2.679 4.189 ( 0.228 0.132 0.570) 0.628 4.247 ( -3.823 -2.207 -1.127) 4.556 4.270 ( 3.942 2.276 0.742) 4.611 4.380 ( 0.755 0.436 -0.386) 0.953 4.434 ( 2.613 1.508 -1.063) 3.199 4.621 ( 0.090 0.052 1.304) 1.308 4.644 ( -0.648 -0.374 1.246) 1.453 4.647 ( -0.611 -0.353 0.572) 0.908 4.655 ( -2.199 -1.270 0.226) 2.549 4.726 ( -0.632 -0.365 1.483) 1.653 4.782 ( -0.364 -0.210 3.376) 3.403 4.937 ( 0.397 0.229 -0.488) 0.670 5.245 ( 0.098 0.057 -3.251) 3.253 6.292 ( -0.974 -0.562 1.640) 1.989 6.433 ( -1.803 -1.041 -1.695) 2.685 6.550 ( 2.627 1.517 -0.717) 3.117 6.578 ( 1.857 1.072 -1.000) 2.366 ======================= Grid point 46 (11/21) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 -0.000 9.745) 9.745 0.970 ( -0.000 -0.000 4.016) 4.016 1.014 ( 0.000 0.000 4.181) 4.181 1.076 ( 0.000 0.000 1.891) 1.891 1.169 ( 0.000 0.000 2.276) 2.276 1.445 ( 0.000 0.000 -3.418) 3.418 1.470 ( -0.000 -0.000 -4.602) 4.602 1.471 ( -0.000 -0.000 -7.656) 7.656 1.516 ( 0.000 0.000 -0.286) 0.286 1.619 ( 0.000 0.000 -3.485) 3.485 1.628 ( -0.000 -0.000 -1.375) 1.375 1.765 ( -0.000 -0.000 7.475) 7.475 1.795 ( 0.000 0.000 -3.328) 3.328 1.825 ( 0.000 0.000 -1.512) 1.512 1.830 ( 0.000 0.000 4.178) 4.178 1.871 ( -0.000 -0.000 -3.643) 3.643 2.080 ( 0.000 0.000 5.847) 5.847 2.084 ( 0.000 0.000 3.847) 3.847 2.113 ( 0.000 0.000 -3.544) 3.544 2.120 ( 0.000 0.000 1.766) 1.766 2.184 ( 0.000 0.000 -1.586) 1.586 2.241 ( -0.000 -0.000 -0.420) 0.420 2.268 ( 0.000 0.000 0.642) 0.642 2.318 ( 0.000 0.000 0.165) 0.165 2.342 ( -0.000 -0.000 -0.485) 0.485 2.367 ( -0.000 -0.000 -1.160) 1.160 2.370 ( -0.000 -0.000 1.189) 1.189 2.405 ( 0.000 0.000 0.718) 0.718 2.424 ( -0.000 -0.000 0.383) 0.383 2.428 ( 0.000 0.000 -3.022) 3.022 2.451 ( 0.000 0.000 1.950) 1.950 2.460 ( 0.000 0.000 1.147) 1.147 2.476 ( 0.000 0.000 -0.704) 0.704 2.500 ( -0.000 -0.000 2.607) 2.607 2.509 ( -0.000 -0.000 4.868) 4.868 2.531 ( 0.000 0.000 -2.373) 2.373 2.550 ( 0.000 0.000 1.749) 1.749 2.571 ( 0.000 0.000 0.822) 0.822 2.603 ( 0.000 0.000 -5.896) 5.896 2.633 ( 0.000 0.000 0.937) 0.937 2.643 ( 0.000 0.000 -0.933) 0.933 2.751 ( 0.000 0.000 -0.494) 0.494 2.763 ( 0.000 0.000 5.433) 5.433 2.797 ( -0.000 -0.000 2.736) 2.736 2.852 ( -0.000 -0.000 2.229) 2.229 2.928 ( 0.000 0.000 -0.663) 0.663 2.950 ( -0.000 -0.000 3.289) 3.289 3.027 ( -0.000 -0.000 3.714) 3.714 3.029 ( -0.000 -0.000 -5.809) 5.809 3.047 ( 0.000 0.000 1.372) 1.372 3.091 ( -0.000 -0.000 -3.222) 3.222 3.183 ( 0.000 0.000 -3.907) 3.907 3.230 ( -0.000 -0.000 -0.190) 0.190 3.235 ( 0.000 0.000 1.627) 1.627 3.320 ( 0.000 0.000 0.658) 0.658 3.401 ( 0.000 0.000 1.439) 1.439 3.459 ( 0.000 0.000 -0.161) 0.161 3.499 ( -0.000 -0.000 -4.402) 4.402 3.529 ( 0.000 0.000 -2.871) 2.871 3.580 ( 0.000 0.000 1.399) 1.399 3.634 ( 0.000 0.000 -3.896) 3.896 3.718 ( 0.000 0.000 0.206) 0.206 3.778 ( -0.000 -0.000 4.589) 4.589 3.920 ( 0.000 0.000 -2.035) 2.035 3.944 ( 0.000 0.000 -2.151) 2.151 4.042 ( 0.000 0.000 -2.416) 2.416 4.147 ( 0.000 0.000 0.235) 0.235 4.185 ( -0.000 -0.000 -0.560) 0.560 4.191 ( 0.000 0.000 0.630) 0.630 4.344 ( 0.000 0.000 -2.114) 2.114 4.368 ( -0.000 -0.000 2.352) 2.352 4.472 ( -0.000 -0.000 -1.934) 1.934 4.587 ( 0.000 0.000 0.932) 0.932 4.623 ( 0.000 0.000 1.129) 1.129 4.638 ( -0.000 -0.000 0.736) 0.736 4.659 ( 0.000 0.000 2.898) 2.898 4.726 ( 0.000 0.000 1.327) 1.327 4.779 ( 0.000 0.000 3.736) 3.736 4.943 ( 0.000 0.000 -1.838) 1.838 5.247 ( 0.000 0.000 -3.640) 3.640 6.281 ( 0.000 0.000 1.512) 1.512 6.411 ( 0.000 0.000 -1.581) 1.581 6.581 ( 0.000 0.000 -0.369) 0.369 6.598 ( 0.000 0.000 -0.719) 0.719 ======================= Grid point 51 (12/21) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 6.214 10.762 10.697) 16.397 0.705 ( 8.084 14.002 7.109) 17.662 1.141 ( 1.961 3.396 3.598) 5.322 1.169 ( 7.162 12.405 7.405) 16.125 1.185 ( -0.106 -0.183 2.297) 2.307 1.315 ( -0.841 -1.457 -2.946) 3.392 1.328 ( 1.141 1.976 -0.668) 2.378 1.503 ( -0.532 -0.922 -4.134) 4.269 1.546 ( 1.243 2.153 -0.850) 2.628 1.554 ( -0.781 -1.353 -4.497) 4.761 1.618 ( 0.201 0.348 -2.222) 2.258 1.674 ( 2.063 3.573 0.727) 4.189 1.740 ( 1.769 3.064 1.574) 3.872 1.768 ( -1.625 -2.815 3.982) 5.140 1.805 ( -0.438 -0.759 -2.233) 2.399 1.901 ( 2.084 3.609 -3.007) 5.139 2.028 ( 0.680 1.178 -5.642) 5.804 2.107 ( 3.635 6.296 1.141) 7.359 2.129 ( 0.113 0.196 -2.910) 2.919 2.185 ( -1.742 -3.018 4.946) 6.050 2.189 ( 1.859 3.219 -1.476) 4.000 2.222 ( 0.822 1.424 1.644) 2.326 2.225 ( -0.268 -0.464 0.965) 1.104 2.262 ( -0.305 -0.529 -0.301) 0.681 2.283 ( 2.406 4.167 2.345) 5.353 2.292 ( 2.283 3.954 1.722) 4.880 2.337 ( 0.138 0.240 2.127) 2.145 2.337 ( 0.470 0.814 2.472) 2.645 2.366 ( -1.225 -2.121 -1.836) 3.061 2.391 ( 2.433 4.213 0.290) 4.874 2.456 ( -0.933 -1.617 -1.343) 2.300 2.469 ( 0.650 1.127 4.468) 4.654 2.505 ( -0.168 -0.290 -1.467) 1.505 2.524 ( -0.376 -0.651 0.862) 1.144 2.564 ( 0.630 1.091 -4.437) 4.613 2.571 ( -0.857 -1.484 -1.747) 2.447 2.582 ( -2.787 -4.827 -0.554) 5.601 2.646 ( 0.070 0.121 1.736) 1.742 2.658 ( -0.679 -1.176 0.705) 1.530 2.684 ( -0.816 -1.414 0.937) 1.882 2.741 ( 0.289 0.500 3.348) 3.398 2.752 ( -0.159 -0.276 -0.671) 0.743 2.769 ( -0.490 -0.848 -1.376) 1.689 2.851 ( -4.001 -6.930 -1.271) 8.102 2.862 ( -0.771 -1.335 -0.610) 1.658 2.921 ( -3.056 -5.294 1.388) 6.268 3.002 ( -0.948 -1.642 -4.759) 5.123 3.014 ( -1.862 -3.225 0.272) 3.734 3.055 ( -1.618 -2.802 5.577) 6.448 3.095 ( -2.466 -4.271 2.776) 5.659 3.140 ( -0.442 -0.766 -3.079) 3.204 3.199 ( -3.157 -5.467 -0.703) 6.352 3.261 ( -0.091 -0.158 2.525) 2.532 3.347 ( -0.632 -1.095 0.885) 1.544 3.381 ( -1.186 -2.054 -2.408) 3.380 3.409 ( -0.375 -0.649 -1.708) 1.865 3.412 ( -1.826 -3.163 3.395) 4.986 3.517 ( -1.577 -2.731 -1.699) 3.582 3.530 ( 1.130 1.957 -0.409) 2.297 3.565 ( 0.457 0.791 -0.246) 0.946 3.641 ( 0.812 1.406 -2.368) 2.871 3.707 ( 0.314 0.543 0.415) 0.752 3.709 ( 3.069 5.316 4.127) 7.396 3.852 ( 2.605 4.511 -0.749) 5.263 3.922 ( 3.263 5.653 -1.943) 6.810 3.961 ( -1.123 -1.944 -3.756) 4.376 4.181 ( -0.476 -0.825 -0.437) 1.048 4.186 ( -1.480 -2.563 -0.036) 2.960 4.249 ( 1.890 3.274 1.673) 4.134 4.301 ( -0.290 -0.502 -0.518) 0.777 4.379 ( 1.070 1.854 -1.097) 2.405 4.398 ( 0.870 1.507 -0.873) 1.947 4.622 ( 0.096 0.165 1.419) 1.432 4.640 ( 0.442 0.766 2.108) 2.286 4.656 ( -0.093 -0.161 0.701) 0.725 4.665 ( -1.423 -2.464 -1.161) 3.073 4.732 ( -1.440 -2.494 1.148) 3.100 4.785 ( -0.345 -0.598 3.272) 3.344 4.934 ( 0.171 0.297 0.234) 0.415 5.245 ( 0.040 0.069 -3.053) 3.054 6.307 ( -0.167 -0.289 1.685) 1.717 6.451 ( -0.773 -1.339 -1.704) 2.301 6.527 ( 1.452 2.514 -1.095) 3.103 6.557 ( 0.891 1.543 -1.103) 2.095 ======================= Grid point 52 (13/21) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 7.247 7.810 7.632) 13.106 0.968 ( 7.111 12.602 3.668) 14.928 1.087 ( -5.407 -2.260 4.264) 7.248 1.160 ( -0.634 -1.872 3.679) 4.176 1.201 ( -9.914 2.264 1.015) 10.220 1.385 ( 6.667 -2.656 -2.240) 7.518 1.443 ( 3.963 3.665 0.114) 5.399 1.499 ( -0.625 2.441 -6.708) 7.166 1.540 ( -1.881 0.833 -3.211) 3.814 1.574 ( 2.141 0.355 -2.732) 3.489 1.611 ( 0.531 -2.837 -1.973) 3.496 1.719 ( 1.762 -2.455 2.439) 3.883 1.726 ( 1.886 -3.328 -0.506) 3.859 1.823 ( 2.890 4.893 1.185) 5.805 1.837 ( 1.728 2.807 2.580) 4.186 1.945 ( -2.061 4.477 -3.022) 5.781 2.032 ( 1.730 -4.060 -3.107) 5.397 2.099 ( -2.010 -1.550 0.842) 2.674 2.133 ( -0.121 -0.697 2.801) 2.889 2.173 ( -2.758 3.302 2.081) 4.779 2.181 ( -2.988 0.546 0.983) 3.192 2.230 ( 1.089 -0.964 0.900) 1.710 2.276 ( 1.141 2.675 -1.116) 3.115 2.292 ( 2.435 0.211 0.768) 2.562 2.312 ( 3.158 -1.984 0.443) 3.756 2.352 ( 0.013 -0.980 1.826) 2.073 2.372 ( 1.871 2.919 -0.553) 3.511 2.393 ( 1.178 4.928 0.560) 5.098 2.420 ( 2.662 3.075 1.859) 4.471 2.435 ( 2.361 0.852 1.720) 3.043 2.472 ( -0.539 0.727 -1.730) 1.952 2.478 ( 0.462 2.520 0.041) 2.562 2.482 ( -1.590 2.336 1.887) 3.398 2.499 ( -0.188 0.690 0.250) 0.757 2.518 ( 0.512 0.819 0.385) 1.040 2.552 ( -1.963 -1.241 -1.180) 2.605 2.581 ( -1.318 -1.277 -1.522) 2.384 2.607 ( -2.211 0.052 -1.152) 2.493 2.637 ( -4.151 -0.054 0.245) 4.158 2.645 ( -4.319 -1.257 -0.468) 4.522 2.688 ( -3.829 0.913 -0.084) 3.937 2.709 ( 0.358 -4.578 0.523) 4.622 2.756 ( 1.584 0.068 4.706) 4.966 2.796 ( 2.186 -3.775 0.448) 4.385 2.812 ( -2.463 -4.078 1.524) 5.002 2.852 ( 2.697 -6.244 0.452) 6.817 2.934 ( 1.232 -7.439 -3.108) 8.156 2.969 ( -2.566 -1.279 2.914) 4.088 3.008 ( 1.240 -2.195 3.280) 4.137 3.039 ( -0.400 -2.772 1.836) 3.348 3.126 ( -1.972 2.607 -2.943) 4.399 3.184 ( 2.291 0.314 -2.550) 3.443 3.250 ( -2.569 0.245 -0.257) 2.594 3.315 ( -3.646 4.300 -0.784) 5.692 3.334 ( -1.664 -0.118 1.306) 2.118 3.384 ( 0.479 -1.902 0.789) 2.115 3.426 ( 3.247 -1.883 -3.517) 5.143 3.470 ( -0.685 -2.934 -3.344) 4.501 3.577 ( -1.194 3.839 -0.791) 4.098 3.587 ( 0.817 2.734 0.858) 2.980 3.662 ( 0.054 1.296 -1.736) 2.167 3.707 ( -0.183 -0.463 -0.019) 0.499 3.784 ( 1.063 2.503 4.539) 5.291 3.893 ( -0.018 -2.192 -2.339) 3.206 3.917 ( 1.705 -2.084 -2.464) 3.650 4.035 ( 2.439 3.584 -2.128) 4.829 4.143 ( -0.652 -1.724 -0.246) 1.860 4.150 ( -0.701 -2.444 -0.957) 2.717 4.286 ( -3.336 4.616 0.234) 5.700 4.333 ( 2.885 3.808 0.178) 4.781 4.391 ( -1.203 0.525 0.048) 1.314 4.435 ( 2.948 -1.463 -1.171) 3.493 4.579 ( -2.247 -4.804 0.588) 5.336 4.628 ( -0.118 0.579 1.439) 1.556 4.651 ( -0.148 -0.063 1.902) 1.909 4.657 ( 0.002 1.073 1.484) 1.832 4.715 ( 0.391 -0.995 1.307) 1.689 4.779 ( -0.078 -0.118 3.721) 3.724 4.941 ( 0.225 0.140 -1.741) 1.761 5.247 ( 0.058 0.089 -3.635) 3.636 6.304 ( -0.987 1.606 1.466) 2.388 6.431 ( -1.173 0.829 -1.538) 2.105 6.561 ( 1.395 -0.391 -0.428) 1.510 6.577 ( 1.147 -1.126 -0.708) 1.756 ======================= Grid point 58 (14/21) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -0.000 -0.000 6.065) 6.065 1.072 ( -1.257 -2.178 3.605) 4.395 1.072 ( 1.257 2.178 3.605) 4.395 1.202 ( 0.000 0.000 -0.718) 0.718 1.261 ( -3.767 -6.525 3.275) 8.216 1.261 ( 3.767 6.525 3.275) 8.216 1.470 ( -0.000 -0.000 -0.615) 0.615 1.539 ( -0.383 -0.664 -6.945) 6.987 1.539 ( 0.383 0.664 -6.945) 6.987 1.587 ( -0.286 -0.495 -2.213) 2.286 1.587 ( 0.286 0.495 -2.213) 2.286 1.664 ( -0.000 -0.000 -3.752) 3.752 1.693 ( -0.000 -0.000 5.921) 5.921 1.886 ( -0.078 -0.135 1.863) 1.870 1.886 ( 0.078 0.135 1.863) 1.870 1.954 ( -0.000 -0.000 -2.652) 2.652 2.044 ( -2.327 -4.030 -2.255) 5.171 2.044 ( 2.327 4.030 -2.255) 5.171 2.175 ( -1.246 -2.158 3.849) 4.585 2.175 ( 1.246 2.158 3.849) 4.585 2.176 ( -0.000 -0.000 1.878) 1.878 2.225 ( 0.000 0.000 1.083) 1.083 2.280 ( -0.000 -0.000 -1.802) 1.802 2.301 ( -0.876 -1.518 2.757) 3.267 2.301 ( 0.876 1.518 2.757) 3.267 2.353 ( -1.590 -2.754 0.425) 3.208 2.353 ( 1.590 2.754 0.425) 3.208 2.455 ( -0.068 -0.117 1.723) 1.728 2.455 ( 0.068 0.117 1.723) 1.728 2.473 ( -1.100 -1.904 -1.460) 2.640 2.473 ( 1.100 1.904 -1.460) 2.640 2.481 ( 0.000 0.000 0.277) 0.277 2.507 ( -0.000 -0.000 -3.598) 3.598 2.563 ( -2.224 -3.852 -0.701) 4.503 2.563 ( 2.224 3.852 -0.701) 4.503 2.565 ( -0.000 -0.000 -0.128) 0.128 2.586 ( -0.418 -0.724 0.647) 1.057 2.586 ( 0.418 0.724 0.647) 1.057 2.623 ( 0.000 0.000 0.050) 0.050 2.639 ( -0.267 -0.463 1.513) 1.605 2.639 ( 0.267 0.463 1.513) 1.605 2.689 ( 0.000 0.000 0.406) 0.406 2.709 ( -0.000 -0.000 -0.333) 0.333 2.761 ( -0.000 -0.000 5.145) 5.145 2.780 ( -3.310 -5.732 -3.015) 7.273 2.780 ( 3.310 5.732 -3.015) 7.273 2.827 ( 0.000 0.000 3.617) 3.617 2.971 ( -0.524 -0.908 3.695) 3.841 2.971 ( 0.524 0.908 3.695) 3.841 3.015 ( -0.000 -0.000 0.477) 0.477 3.188 ( -0.912 -1.580 -1.725) 2.511 3.188 ( 0.912 1.580 -1.725) 2.511 3.203 ( -0.000 -0.000 -2.141) 2.141 3.364 ( -0.561 -0.971 2.283) 2.543 3.364 ( 0.561 0.971 2.283) 2.543 3.393 ( -1.705 -2.954 -2.807) 4.417 3.393 ( 1.705 2.954 -2.807) 4.417 3.412 ( 0.000 0.000 -6.903) 6.903 3.637 ( -1.490 -2.580 0.143) 2.982 3.637 ( 1.490 2.580 0.143) 2.982 3.673 ( -2.069 -3.584 -0.158) 4.141 3.673 ( 2.069 3.584 -0.158) 4.141 3.809 ( -0.000 -0.000 4.808) 4.808 3.878 ( -0.802 -1.389 -2.733) 3.169 3.878 ( 0.802 1.389 -2.733) 3.169 4.071 ( -0.000 -0.000 -2.237) 2.237 4.126 ( -0.022 -0.038 -0.807) 0.808 4.126 ( 0.022 0.038 -0.807) 0.808 4.379 ( -2.077 -3.598 -0.562) 4.192 4.379 ( 2.077 3.598 -0.562) 4.192 4.391 ( -0.546 -0.946 -0.984) 1.470 4.391 ( 0.546 0.946 -0.984) 1.470 4.511 ( -0.000 -0.000 3.487) 3.487 4.641 ( -0.366 -0.634 1.998) 2.128 4.641 ( 0.366 0.634 1.998) 2.128 4.688 ( -0.899 -1.557 1.083) 2.099 4.688 ( 0.899 1.557 1.083) 2.099 4.778 ( -0.000 -0.000 3.935) 3.935 4.942 ( -0.000 -0.000 -2.308) 2.308 5.248 ( -0.000 -0.000 -3.821) 3.821 6.327 ( -0.000 -0.000 1.367) 1.367 6.446 ( -0.000 -0.000 -1.464) 1.464 6.555 ( -0.226 -0.391 -0.468) 0.651 6.555 ( 0.226 0.391 -0.468) 0.651 ======================= Grid point 86 (15/21) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.000 0.000 16.343) 16.343 0.676 ( 0.000 0.000 16.343) 16.343 0.964 ( 0.000 -0.000 -13.160) 13.160 0.964 ( 0.000 0.000 -13.160) 13.160 1.235 ( 0.000 -0.000 27.656) 27.656 1.403 ( 0.000 -0.000 5.843) 5.843 1.403 ( -0.000 0.000 5.843) 5.843 1.474 ( 0.000 -0.000 2.068) 2.068 1.514 ( 0.000 0.000 -5.149) 5.149 1.514 ( 0.000 -0.000 -5.149) 5.149 1.520 ( 0.000 0.000 -2.588) 2.588 1.675 ( -0.000 -0.000 2.935) 2.935 1.675 ( 0.000 -0.000 2.935) 2.935 1.688 ( -0.000 0.000 -18.984) 18.984 1.743 ( -0.000 0.000 -3.829) 3.829 1.743 ( 0.000 0.000 -3.829) 3.829 1.946 ( 0.000 -0.000 2.150) 2.150 1.983 ( 0.000 0.000 -1.627) 1.627 2.096 ( -0.000 -0.000 8.199) 8.199 2.180 ( 0.000 0.000 1.275) 1.275 2.180 ( 0.000 0.000 1.275) 1.275 2.203 ( 0.000 -0.000 -0.971) 0.971 2.203 ( 0.000 0.000 -0.971) 0.971 2.263 ( 0.000 0.000 -8.640) 8.640 2.287 ( -0.000 0.000 2.230) 2.230 2.287 ( -0.000 -0.000 2.230) 2.230 2.308 ( 0.000 0.000 1.713) 1.713 2.308 ( -0.000 0.000 1.713) 1.713 2.432 ( 0.000 -0.000 -0.500) 0.500 2.432 ( 0.000 0.000 -0.500) 0.500 2.487 ( -0.000 0.000 -4.352) 4.352 2.487 ( -0.000 0.000 -4.352) 4.352 2.489 ( 0.000 -0.000 2.759) 2.759 2.501 ( 0.000 -0.000 5.592) 5.592 2.501 ( 0.000 0.000 5.592) 5.592 2.573 ( -0.000 0.000 -5.338) 5.338 2.596 ( -0.000 -0.000 -4.025) 4.025 2.596 ( 0.000 -0.000 -4.025) 4.025 2.713 ( 0.000 -0.000 5.871) 5.871 2.754 ( -0.000 0.000 2.216) 2.216 2.754 ( -0.000 -0.000 2.216) 2.216 2.770 ( 0.000 0.000 0.802) 0.802 2.770 ( -0.000 0.000 0.802) 0.802 2.843 ( 0.000 0.000 -7.514) 7.514 2.925 ( 0.000 0.000 3.018) 3.018 2.996 ( -0.000 0.000 -4.398) 4.398 3.059 ( 0.000 0.000 1.867) 1.867 3.059 ( 0.000 0.000 1.867) 1.867 3.105 ( 0.000 0.000 -2.644) 2.644 3.105 ( 0.000 0.000 -2.644) 2.644 3.390 ( 0.000 0.000 5.882) 5.882 3.454 ( 0.000 0.000 0.272) 0.272 3.454 ( 0.000 0.000 0.272) 0.272 3.465 ( -0.000 -0.000 -0.691) 0.691 3.465 ( -0.000 -0.000 -0.691) 0.691 3.466 ( 0.000 0.000 -2.783) 2.783 3.471 ( -0.000 0.000 7.605) 7.605 3.517 ( 0.000 0.000 6.070) 6.070 3.561 ( -0.000 0.000 -0.009) 0.009 3.561 ( 0.000 -0.000 -0.009) 0.009 3.574 ( 0.000 0.000 -1.374) 1.374 3.574 ( 0.000 -0.000 -1.374) 1.374 3.619 ( -0.000 0.000 -4.417) 4.417 3.654 ( 0.000 -0.000 -9.629) 9.629 3.759 ( 0.000 0.000 7.587) 7.587 3.897 ( 0.000 0.000 -7.025) 7.025 4.204 ( 0.000 0.000 1.337) 1.337 4.210 ( 0.000 -0.000 0.658) 0.658 4.270 ( 0.000 -0.000 1.604) 1.604 4.270 ( 0.000 0.000 1.604) 1.604 4.307 ( -0.000 -0.000 -2.136) 2.136 4.307 ( 0.000 -0.000 -2.136) 2.136 4.651 ( 0.000 0.000 1.318) 1.318 4.651 ( 0.000 0.000 1.318) 1.318 4.667 ( 0.000 0.000 -0.243) 0.243 4.667 ( 0.000 -0.000 -0.243) 0.243 4.822 ( 0.000 -0.000 -0.050) 0.050 4.841 ( 0.000 -0.000 -1.978) 1.978 5.077 ( 0.000 0.000 6.546) 6.546 5.184 ( -0.000 0.000 -4.430) 4.430 6.380 ( -0.000 0.000 3.254) 3.254 6.380 ( 0.000 0.000 3.254) 3.254 6.445 ( 0.000 0.000 -3.260) 3.260 6.445 ( -0.000 0.000 -3.260) 3.260 ======================= Grid point 87 (16/21) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 6.112 3.529 13.884) 15.575 0.775 ( 7.661 4.423 13.660) 16.274 0.999 ( 3.101 1.790 -11.610) 12.150 1.024 ( 4.971 2.870 -11.655) 12.992 1.308 ( 5.857 3.381 20.921) 21.987 1.369 ( -2.905 -1.677 5.071) 6.081 1.391 ( -1.099 -0.635 4.960) 5.119 1.458 ( -2.704 -1.561 -3.268) 4.520 1.525 ( 0.884 0.510 -3.249) 3.406 1.529 ( 1.450 0.837 0.358) 1.712 1.550 ( 1.838 1.061 -1.764) 2.760 1.658 ( 0.364 0.210 2.575) 2.609 1.680 ( 0.446 0.257 -9.836) 9.850 1.726 ( 0.686 0.396 -4.218) 4.291 1.738 ( 5.053 2.917 1.495) 6.023 1.826 ( 5.559 3.210 -7.437) 9.824 2.002 ( -4.663 -2.692 6.215) 8.223 2.025 ( 5.030 2.904 1.590) 6.021 2.054 ( 4.707 2.718 -1.363) 5.604 2.114 ( -3.780 -2.182 -4.608) 6.347 2.212 ( 2.762 1.595 1.214) 3.413 2.232 ( 2.350 1.357 -0.834) 2.839 2.273 ( 0.946 0.546 1.443) 1.810 2.279 ( -0.077 -0.044 2.499) 2.501 2.291 ( 1.020 0.589 1.589) 1.978 2.304 ( -0.319 -0.184 1.743) 1.782 2.306 ( 3.011 1.738 0.321) 3.491 2.336 ( 0.851 0.491 -3.391) 3.531 2.391 ( -2.474 -1.428 -0.057) 2.857 2.402 ( -1.011 -0.584 1.303) 1.750 2.431 ( -2.239 -1.293 -0.972) 2.762 2.443 ( 0.189 0.109 -2.354) 2.364 2.492 ( 0.258 0.149 0.568) 0.642 2.536 ( 0.474 0.274 2.487) 2.547 2.541 ( -0.387 -0.223 -3.450) 3.478 2.584 ( 3.489 2.014 5.653) 6.941 2.604 ( -0.531 -0.307 -3.282) 3.339 2.682 ( 2.310 1.334 -2.601) 3.726 2.707 ( -0.798 -0.461 3.878) 3.986 2.718 ( -2.780 -1.605 1.201) 3.427 2.732 ( -1.526 -0.881 1.690) 2.442 2.757 ( 0.364 0.210 -1.872) 1.919 2.789 ( 1.721 0.993 0.844) 2.159 2.856 ( 1.016 0.587 -6.187) 6.297 2.877 ( -3.150 -1.819 2.681) 4.519 2.930 ( -3.666 -2.117 -2.453) 4.893 3.021 ( -3.647 -2.105 2.465) 4.879 3.073 ( -0.565 -0.326 0.781) 1.017 3.083 ( -2.331 -1.346 -3.605) 4.499 3.101 ( -0.823 -0.475 -1.759) 1.999 3.288 ( -5.627 -3.249 5.195) 8.319 3.336 ( -5.344 -3.086 1.864) 6.447 3.353 ( -6.682 -3.858 0.012) 7.716 3.353 ( -6.479 -3.741 -1.254) 7.585 3.417 ( -2.785 -1.608 0.410) 3.242 3.427 ( -2.989 -1.726 -0.689) 3.520 3.509 ( -0.837 -0.483 0.433) 1.059 3.530 ( 0.465 0.268 3.948) 3.984 3.547 ( -0.193 -0.112 -3.200) 3.208 3.557 ( -1.342 -0.775 0.250) 1.570 3.571 ( 0.297 0.171 0.607) 0.697 3.660 ( 0.628 0.362 -5.134) 5.184 3.689 ( 7.053 4.072 4.116) 9.125 3.761 ( 7.396 4.270 -3.260) 9.142 3.802 ( 3.629 2.095 3.701) 5.591 3.893 ( -0.182 -0.105 -5.562) 5.566 4.212 ( 0.499 0.288 1.867) 1.954 4.227 ( 1.386 0.800 0.393) 1.648 4.247 ( -2.000 -1.155 1.549) 2.781 4.283 ( -2.167 -1.251 -2.046) 3.232 4.320 ( 3.553 2.051 0.515) 4.135 4.344 ( 3.040 1.755 -1.620) 3.867 4.649 ( -0.173 -0.100 1.248) 1.264 4.662 ( 0.882 0.509 1.195) 1.570 4.663 ( -0.304 -0.176 -0.167) 0.389 4.672 ( 0.306 0.177 -0.162) 0.389 4.783 ( -2.817 -1.626 0.013) 3.253 4.800 ( -2.513 -1.451 -1.752) 3.389 5.050 ( -1.684 -0.972 7.335) 7.589 5.172 ( -0.904 -0.522 -5.142) 5.247 6.365 ( -1.236 -0.714 3.070) 3.385 6.426 ( -1.535 -0.886 -3.085) 3.558 6.454 ( 4.858 2.805 0.940) 5.687 6.488 ( 3.259 1.882 -2.209) 4.364 ======================= Grid point 88 (17/21) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 8.626 4.980 9.304) 13.629 0.961 ( 8.714 5.031 10.717) 14.700 1.087 ( 4.323 2.496 -7.358) 8.891 1.146 ( 5.033 2.906 -6.983) 9.085 1.280 ( -5.034 -2.907 4.478) 7.338 1.338 ( -2.819 -1.628 3.915) 5.091 1.371 ( -4.368 -2.522 -5.061) 7.145 1.412 ( 0.421 0.243 -0.011) 0.486 1.538 ( -0.394 -0.228 1.445) 1.515 1.568 ( 3.310 1.911 4.048) 5.567 1.578 ( 0.761 0.439 -2.319) 2.480 1.695 ( 0.502 0.290 -6.466) 6.492 1.732 ( 5.042 2.911 1.831) 6.103 1.783 ( 3.068 1.771 -3.513) 4.989 1.865 ( 5.626 3.248 5.707) 8.647 1.905 ( 1.050 0.606 5.176) 5.316 1.987 ( 3.645 2.104 -3.858) 5.709 2.063 ( -0.389 -0.225 -6.637) 6.652 2.119 ( 3.306 1.909 1.409) 4.069 2.144 ( 3.554 2.052 -0.991) 4.222 2.221 ( -1.188 -0.686 1.230) 1.843 2.250 ( -0.761 -0.440 -0.983) 1.319 2.254 ( -1.505 -0.869 3.608) 4.005 2.310 ( 1.091 0.630 -0.414) 1.326 2.324 ( 1.209 0.698 3.891) 4.134 2.342 ( 0.551 0.318 -1.594) 1.717 2.349 ( 0.664 0.383 -2.734) 2.839 2.365 ( 5.246 3.029 0.497) 6.078 2.383 ( 3.557 2.054 0.098) 4.109 2.407 ( 0.217 0.125 1.736) 1.754 2.407 ( 0.580 0.335 -0.346) 0.754 2.468 ( 0.768 0.443 -2.831) 2.967 2.499 ( 0.023 0.013 0.968) 0.968 2.515 ( -1.712 -0.989 2.015) 2.823 2.533 ( -0.595 -0.344 -0.534) 0.870 2.547 ( -4.060 -2.344 -0.980) 4.789 2.588 ( -3.046 -1.759 1.424) 3.795 2.631 ( -4.196 -2.423 -3.069) 5.736 2.671 ( -2.696 -1.557 1.777) 3.584 2.696 ( -2.667 -1.540 -0.641) 3.146 2.708 ( 1.747 1.009 6.733) 7.029 2.799 ( -1.917 -1.107 2.875) 3.628 2.802 ( 1.590 0.918 -0.241) 1.852 2.860 ( 2.263 1.307 0.884) 2.759 2.887 ( 1.808 1.044 -4.773) 5.209 2.894 ( 0.810 0.468 -1.505) 1.772 2.918 ( -4.527 -2.614 2.953) 6.004 3.014 ( -2.457 -1.419 -5.527) 6.213 3.026 ( -2.961 -1.710 1.649) 3.796 3.072 ( -1.203 -0.695 -2.542) 2.897 3.176 ( -4.974 -2.872 3.318) 6.634 3.202 ( -6.911 -3.990 0.344) 7.988 3.257 ( -1.861 -1.075 1.188) 2.456 3.267 ( -1.442 -0.832 0.302) 1.692 3.354 ( -2.149 -1.241 0.200) 2.490 3.385 ( -0.862 -0.498 -2.760) 2.934 3.487 ( -2.411 -1.392 1.703) 3.263 3.488 ( -0.970 -0.560 1.508) 1.878 3.515 ( -2.367 -1.366 -1.617) 3.175 3.546 ( -0.019 -0.011 -4.177) 4.177 3.605 ( 1.925 1.112 3.938) 4.522 3.682 ( 1.050 0.606 -3.186) 3.409 3.822 ( 4.774 2.756 4.828) 7.328 3.874 ( 2.231 1.288 -0.268) 2.590 3.892 ( 0.118 0.068 -2.381) 2.385 3.905 ( 5.477 3.162 -3.651) 7.303 4.192 ( -2.645 -1.527 1.187) 3.277 4.220 ( -3.273 -1.890 -1.602) 4.105 4.220 ( 0.228 0.132 2.381) 2.395 4.264 ( 1.694 0.978 -1.652) 2.560 4.389 ( 2.352 1.358 1.237) 2.984 4.413 ( 2.603 1.503 -1.129) 3.210 4.645 ( -0.141 -0.081 1.031) 1.044 4.655 ( -0.386 -0.223 0.056) 0.449 4.659 ( -1.491 -0.861 2.068) 2.691 4.690 ( 1.490 0.860 0.849) 1.918 4.741 ( -0.567 -0.327 0.103) 0.662 4.763 ( -0.941 -0.543 -3.340) 3.512 5.018 ( -1.135 -0.655 7.300) 7.417 5.154 ( -0.659 -0.381 -6.190) 6.236 6.335 ( -1.241 -0.716 2.686) 3.044 6.389 ( -1.557 -0.899 -2.720) 3.260 6.543 ( 2.956 1.707 0.141) 3.417 6.556 ( 2.445 1.412 -1.077) 3.021 ======================= Grid point 89 (18/21) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.000 -0.000 5.815) 5.815 1.115 ( -0.000 -0.000 1.428) 1.428 1.125 ( -0.000 -0.000 6.741) 6.741 1.148 ( 0.000 0.000 7.739) 7.739 1.206 ( 0.000 0.000 1.792) 1.792 1.305 ( 0.000 0.000 -8.489) 8.489 1.343 ( 0.000 0.000 -6.622) 6.622 1.357 ( -0.000 -0.000 -5.352) 5.352 1.531 ( 0.000 0.000 2.157) 2.157 1.586 ( 0.000 0.000 -2.910) 2.910 1.612 ( 0.000 0.000 2.696) 2.696 1.699 ( 0.000 0.000 -5.580) 5.580 1.803 ( 0.000 0.000 -0.441) 0.441 1.816 ( -0.000 -0.000 -1.839) 1.839 1.921 ( 0.000 0.000 7.631) 7.631 1.948 ( 0.000 0.000 6.969) 6.969 2.037 ( 0.000 0.000 -4.598) 4.598 2.071 ( 0.000 0.000 -5.130) 5.130 2.168 ( -0.000 -0.000 2.959) 2.959 2.169 ( 0.000 0.000 3.166) 3.166 2.222 ( 0.000 0.000 -1.346) 1.346 2.234 ( 0.000 0.000 6.865) 6.865 2.244 ( 0.000 0.000 -3.267) 3.267 2.334 ( 0.000 0.000 2.943) 2.943 2.335 ( -0.000 -0.000 -0.146) 0.146 2.343 ( 0.000 0.000 -0.993) 0.993 2.362 ( 0.000 0.000 -4.252) 4.252 2.397 ( 0.000 0.000 -2.984) 2.984 2.407 ( 0.000 0.000 -0.093) 0.093 2.422 ( -0.000 -0.000 2.567) 2.567 2.451 ( -0.000 -0.000 -0.464) 0.464 2.459 ( -0.000 -0.000 -6.916) 6.916 2.503 ( 0.000 0.000 2.867) 2.867 2.525 ( -0.000 -0.000 1.278) 1.278 2.528 ( 0.000 0.000 3.261) 3.261 2.530 ( 0.000 0.000 -0.793) 0.793 2.549 ( -0.000 -0.000 1.453) 1.453 2.577 ( -0.000 -0.000 -2.512) 2.512 2.579 ( 0.000 0.000 1.364) 1.364 2.614 ( 0.000 0.000 -2.041) 2.041 2.733 ( 0.000 0.000 8.347) 8.347 2.771 ( 0.000 0.000 3.571) 3.571 2.828 ( 0.000 0.000 -0.019) 0.019 2.856 ( 0.000 0.000 0.190) 0.190 2.901 ( -0.000 -0.000 2.073) 2.073 2.916 ( 0.000 0.000 -2.336) 2.336 2.917 ( 0.000 0.000 -0.247) 0.247 2.996 ( -0.000 -0.000 -5.852) 5.852 2.997 ( -0.000 -0.000 2.075) 2.075 3.071 ( -0.000 -0.000 -4.979) 4.979 3.091 ( 0.000 0.000 2.184) 2.184 3.098 ( 0.000 0.000 0.893) 0.893 3.243 ( 0.000 0.000 1.009) 1.009 3.253 ( 0.000 0.000 0.170) 0.170 3.332 ( 0.000 0.000 1.037) 1.037 3.378 ( 0.000 0.000 -3.523) 3.523 3.460 ( 0.000 0.000 0.644) 0.644 3.475 ( -0.000 -0.000 2.237) 2.237 3.482 ( 0.000 0.000 -1.702) 1.702 3.545 ( 0.000 0.000 -4.718) 4.718 3.629 ( 0.000 0.000 3.488) 3.488 3.694 ( 0.000 0.000 -2.740) 2.740 3.880 ( -0.000 -0.000 5.470) 5.470 3.889 ( 0.000 0.000 -0.554) 0.554 3.903 ( 0.000 0.000 -1.768) 1.768 3.976 ( 0.000 0.000 -4.381) 4.381 4.156 ( 0.000 0.000 0.666) 0.666 4.171 ( -0.000 -0.000 -0.843) 0.843 4.222 ( 0.000 0.000 2.631) 2.631 4.285 ( 0.000 0.000 -3.613) 3.613 4.415 ( -0.000 -0.000 2.045) 2.045 4.443 ( -0.000 -0.000 -1.142) 1.142 4.636 ( 0.000 0.000 4.547) 4.547 4.644 ( 0.000 0.000 0.822) 0.822 4.650 ( -0.000 -0.000 0.263) 0.263 4.715 ( 0.000 0.000 2.394) 2.394 4.736 ( -0.000 -0.000 -1.593) 1.593 4.753 ( 0.000 0.000 -4.574) 4.574 5.004 ( 0.000 0.000 7.269) 7.269 5.146 ( 0.000 0.000 -6.683) 6.683 6.320 ( 0.000 0.000 2.486) 2.486 6.370 ( 0.000 0.000 -2.529) 2.529 6.577 ( 0.000 0.000 -0.003) 0.003 6.583 ( 0.000 0.000 -0.653) 0.653 ======================= Grid point 94 (19/21) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 5.389 9.333 10.216) 14.850 0.899 ( 4.620 8.002 11.173) 14.499 1.072 ( 3.012 5.216 -8.137) 10.123 1.110 ( 3.369 5.836 -9.389) 11.557 1.337 ( -0.982 -1.702 4.956) 5.331 1.337 ( -2.189 -3.791 4.657) 6.392 1.405 ( 1.714 2.969 4.707) 5.823 1.431 ( -1.272 -2.204 -3.549) 4.367 1.494 ( -0.365 -0.633 2.080) 2.204 1.545 ( 0.294 0.510 0.376) 0.698 1.576 ( 0.710 1.230 -1.480) 2.051 1.636 ( -0.157 -0.273 -5.055) 5.065 1.774 ( 2.973 5.149 -0.050) 5.946 1.785 ( 3.264 5.653 2.146) 6.871 1.815 ( 3.087 5.346 0.460) 6.190 1.907 ( -2.460 -4.260 5.541) 7.410 1.910 ( 2.514 4.354 -6.479) 8.201 2.036 ( -1.295 -2.242 -6.518) 7.014 2.132 ( 3.494 6.051 1.402) 7.126 2.161 ( 2.915 5.049 -1.558) 6.035 2.236 ( -0.361 -0.625 1.992) 2.118 2.246 ( 0.118 0.205 0.783) 0.818 2.267 ( -0.432 -0.747 0.830) 1.197 2.298 ( 0.194 0.337 3.170) 3.194 2.306 ( -0.473 -0.819 -1.046) 1.410 2.309 ( 0.499 0.864 0.126) 1.006 2.336 ( 2.383 4.128 0.105) 4.768 2.358 ( 2.408 4.171 -0.570) 4.850 2.378 ( -0.990 -1.714 -0.186) 1.988 2.383 ( 0.446 0.773 1.056) 1.383 2.428 ( 1.199 2.076 -0.221) 2.408 2.472 ( 0.880 1.525 -3.712) 4.109 2.500 ( -0.037 -0.064 0.083) 0.111 2.519 ( -1.200 -2.079 0.169) 2.406 2.549 ( 0.116 0.201 0.559) 0.605 2.568 ( -2.035 -3.525 -0.391) 4.089 2.611 ( -0.155 -0.268 5.575) 5.584 2.668 ( -1.572 -2.722 1.054) 3.316 2.693 ( -0.620 -1.073 1.131) 1.678 2.712 ( -0.721 -1.249 0.484) 1.521 2.719 ( 0.384 0.666 -1.461) 1.651 2.726 ( -0.032 -0.056 -1.032) 1.034 2.815 ( -0.169 -0.293 1.603) 1.638 2.823 ( -1.907 -3.303 -1.397) 4.061 2.860 ( 0.117 0.202 0.987) 1.014 2.913 ( -0.170 -0.295 -3.856) 3.871 2.965 ( -2.441 -4.228 3.205) 5.840 3.020 ( -2.175 -3.767 -0.344) 4.363 3.055 ( -1.037 -1.796 -2.952) 3.608 3.075 ( -0.677 -1.172 -2.559) 2.895 3.176 ( -3.398 -5.885 3.212) 7.516 3.200 ( -4.074 -7.056 0.473) 8.161 3.303 ( -1.341 -2.323 2.038) 3.369 3.339 ( -2.153 -3.730 -1.635) 4.607 3.364 ( -0.166 -0.287 0.792) 0.859 3.383 ( -0.325 -0.563 -1.256) 1.414 3.461 ( -3.334 -5.774 1.009) 6.743 3.481 ( -2.509 -4.346 -1.616) 5.272 3.537 ( 1.451 2.514 1.775) 3.403 3.587 ( 1.173 2.032 -3.048) 3.846 3.596 ( 1.020 1.767 3.681) 4.209 3.677 ( 0.462 0.800 -3.605) 3.722 3.797 ( 3.368 5.834 4.500) 8.101 3.847 ( 1.196 2.071 0.593) 2.464 3.868 ( 1.915 3.318 -3.183) 4.980 3.888 ( 1.103 1.910 -3.424) 4.073 4.185 ( -1.559 -2.700 0.405) 3.144 4.187 ( -1.738 -3.010 0.108) 3.477 4.281 ( 1.474 2.552 1.210) 3.186 4.292 ( 0.631 1.093 -0.302) 1.298 4.367 ( 1.400 2.424 0.033) 2.799 4.379 ( 1.179 2.043 -1.021) 2.570 4.650 ( 0.070 0.121 1.247) 1.254 4.662 ( 0.079 0.136 0.054) 0.166 4.663 ( -0.788 -1.365 1.027) 1.881 4.678 ( 0.596 1.033 0.742) 1.404 4.745 ( -0.906 -1.569 0.290) 1.835 4.769 ( -0.759 -1.315 -2.813) 3.196 5.025 ( -0.787 -1.364 7.339) 7.506 5.158 ( -0.468 -0.810 -5.942) 6.015 6.351 ( -0.367 -0.636 2.752) 2.848 6.406 ( -0.603 -1.045 -2.768) 3.020 6.516 ( 1.715 2.971 0.181) 3.435 6.532 ( 1.310 2.270 -1.286) 2.920 ======================= Grid point 95 (20/21) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 4.803 6.417 7.342) 10.870 1.070 ( 6.198 7.101 6.023) 11.186 1.156 ( 0.692 2.513 0.883) 2.752 1.205 ( -1.302 3.811 -1.909) 4.456 1.241 ( -3.763 -1.321 4.098) 5.718 1.322 ( 1.132 1.328 -2.690) 3.207 1.355 ( -4.595 0.181 -5.432) 7.117 1.394 ( -2.603 -2.183 -4.616) 5.732 1.526 ( 1.676 -1.448 2.636) 3.443 1.557 ( 1.563 0.187 0.233) 1.592 1.585 ( 0.360 -1.484 -1.095) 1.880 1.628 ( 1.522 -4.399 -5.118) 6.918 1.838 ( 0.308 3.472 2.288) 4.170 1.867 ( 2.193 -1.533 5.499) 6.115 1.881 ( -1.215 5.128 -1.446) 5.465 1.920 ( 3.349 2.502 4.440) 6.098 1.964 ( 3.303 -2.860 -3.648) 5.692 2.038 ( 2.078 -1.147 -5.444) 5.939 2.209 ( -1.446 2.799 1.982) 3.722 2.212 ( -1.159 3.167 2.767) 4.362 2.237 ( 0.499 0.916 3.432) 3.587 2.241 ( -0.372 2.158 0.235) 2.202 2.253 ( -0.861 0.076 -0.307) 0.917 2.314 ( 1.975 0.431 1.869) 2.753 2.325 ( 4.291 0.468 -0.345) 4.330 2.348 ( 1.471 2.280 -1.616) 3.159 2.362 ( -0.804 1.792 0.285) 1.985 2.400 ( -0.277 1.162 -3.680) 3.869 2.420 ( -0.377 0.071 0.620) 0.730 2.430 ( -1.700 -0.546 -1.616) 2.409 2.452 ( -0.539 0.067 -0.321) 0.631 2.472 ( 0.096 -0.540 -3.120) 3.168 2.488 ( 2.547 2.962 0.877) 4.004 2.503 ( 2.976 2.738 0.597) 4.087 2.534 ( 0.057 0.999 0.783) 1.271 2.538 ( -0.849 -0.418 0.047) 0.948 2.560 ( -3.721 0.329 3.119) 4.867 2.620 ( -4.283 1.356 -2.088) 4.954 2.649 ( -5.376 -0.489 0.800) 5.457 2.663 ( -3.157 -1.625 -0.418) 3.575 2.703 ( 0.979 -2.429 4.855) 5.516 2.761 ( -0.589 -1.278 5.437) 5.616 2.790 ( 6.646 -5.237 -2.138) 8.727 2.827 ( 1.308 -5.282 1.199) 5.572 2.838 ( 0.691 -0.159 0.225) 0.744 2.846 ( -1.101 -5.229 -2.728) 6.000 2.898 ( -0.518 -4.135 2.881) 5.066 2.975 ( -0.103 -1.326 -3.053) 3.330 3.042 ( -1.696 1.292 -0.027) 2.132 3.065 ( -0.383 -1.322 -0.253) 1.400 3.104 ( -0.982 -0.509 1.508) 1.870 3.131 ( -0.356 0.756 -2.161) 2.317 3.258 ( -1.733 -1.033 0.635) 2.115 3.275 ( -2.183 -0.423 -1.637) 2.761 3.355 ( -1.664 -0.082 0.595) 1.769 3.381 ( -0.350 -0.111 -1.855) 1.891 3.397 ( 1.262 -2.652 0.536) 2.985 3.412 ( 0.136 -4.237 -1.638) 4.544 3.578 ( -1.672 5.176 1.211) 5.573 3.619 ( -1.175 4.204 -2.112) 4.849 3.625 ( 0.586 1.318 2.416) 2.813 3.682 ( 0.252 -0.653 -2.536) 2.631 3.855 ( 0.717 -2.858 -0.578) 3.003 3.869 ( 1.909 -1.513 -1.319) 2.770 3.886 ( 1.299 2.154 4.489) 5.146 3.976 ( 1.879 3.287 -4.040) 5.537 4.137 ( -0.332 -3.006 -0.243) 3.034 4.138 ( -0.366 -2.662 -0.221) 2.696 4.295 ( -2.721 4.103 0.854) 4.997 4.319 ( -0.639 3.405 -1.379) 3.729 4.401 ( 1.294 -0.180 0.799) 1.532 4.415 ( 2.137 -1.150 -0.767) 2.545 4.629 ( -0.578 -1.601 4.583) 4.889 4.655 ( -0.422 1.003 1.081) 1.533 4.666 ( -0.485 1.122 0.277) 1.253 4.700 ( 1.231 -0.047 1.453) 1.905 4.729 ( 0.156 -1.081 -0.147) 1.102 4.752 ( -0.311 -0.464 -5.137) 5.167 5.004 ( -0.374 -0.650 7.300) 7.338 5.146 ( -0.198 -0.336 -6.676) 6.687 6.343 ( -1.054 1.356 2.411) 2.960 6.391 ( -1.127 1.057 -2.456) 2.901 6.555 ( 1.486 -0.421 -0.008) 1.544 6.562 ( 1.321 -0.757 -0.670) 1.664 ======================= Grid point 101 (21/21) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -0.000 -0.000 5.031) 5.031 1.178 ( 0.000 0.000 -1.971) 1.971 1.180 ( -0.816 -1.413 7.473) 7.649 1.180 ( 0.816 1.413 7.473) 7.649 1.312 ( -2.370 -4.104 -0.007) 4.739 1.312 ( 2.370 4.104 -0.007) 4.739 1.369 ( -0.627 -1.085 -7.633) 7.735 1.369 ( 0.627 1.085 -7.633) 7.735 1.489 ( -0.000 -0.000 2.873) 2.873 1.567 ( -0.146 -0.252 -0.596) 0.663 1.567 ( 0.146 0.252 -0.596) 0.663 1.573 ( 0.000 0.000 -5.206) 5.206 1.809 ( -0.000 -0.000 5.421) 5.421 1.894 ( 0.000 0.000 -3.619) 3.619 1.930 ( -0.812 -1.406 2.739) 3.184 1.930 ( 0.812 1.406 2.739) 3.184 1.993 ( -1.843 -3.193 -2.947) 4.720 1.993 ( 1.843 3.193 -2.947) 4.720 2.235 ( -0.000 -0.000 1.502) 1.502 2.239 ( -0.239 -0.414 2.239) 2.290 2.239 ( 0.239 0.414 2.239) 2.290 2.253 ( -0.000 -0.000 -1.040) 1.040 2.265 ( -0.000 -0.000 5.913) 5.913 2.338 ( -0.034 -0.060 0.081) 0.106 2.338 ( 0.034 0.060 0.081) 0.106 2.370 ( -0.382 -0.662 2.318) 2.441 2.370 ( 0.382 0.662 2.318) 2.441 2.410 ( 0.000 0.000 -7.010) 7.010 2.428 ( -0.411 -0.712 -2.908) 3.023 2.428 ( 0.411 0.712 -2.908) 3.023 2.470 ( 0.000 0.000 -0.254) 0.254 2.486 ( -0.141 -0.244 0.773) 0.822 2.486 ( 0.141 0.244 0.773) 0.822 2.497 ( 0.000 0.000 -3.317) 3.317 2.592 ( -1.641 -2.843 3.147) 4.548 2.592 ( 1.641 2.843 3.147) 4.548 2.609 ( -0.237 -0.410 1.757) 1.819 2.609 ( 0.237 0.410 1.757) 1.819 2.657 ( -0.716 -1.240 0.497) 1.516 2.657 ( 0.716 1.240 0.497) 1.516 2.689 ( -0.000 -0.000 0.826) 0.826 2.699 ( 0.000 0.000 -0.485) 0.485 2.706 ( -2.680 -4.642 -4.548) 7.029 2.706 ( 2.680 4.642 -4.548) 7.029 2.757 ( -0.000 -0.000 8.051) 8.051 2.855 ( -0.000 -0.000 2.226) 2.226 2.871 ( -0.000 -0.000 1.714) 1.714 2.967 ( 0.000 0.000 -4.917) 4.917 3.033 ( -0.125 -0.216 2.053) 2.068 3.033 ( 0.125 0.216 2.053) 2.068 3.162 ( -0.224 -0.388 -0.735) 0.861 3.162 ( 0.224 0.388 -0.735) 0.861 3.203 ( -0.000 -0.000 1.904) 1.904 3.274 ( -0.000 -0.000 -6.015) 6.015 3.340 ( -0.594 -1.029 -1.958) 2.290 3.340 ( 0.594 1.029 -1.958) 2.290 3.400 ( -0.016 -0.028 1.132) 1.132 3.400 ( 0.016 0.028 1.132) 1.132 3.647 ( -0.685 -1.186 0.654) 1.517 3.647 ( 0.685 1.186 0.654) 1.517 3.666 ( -1.271 -2.201 -0.277) 2.557 3.666 ( 1.271 2.201 -0.277) 2.557 3.823 ( -0.683 -1.184 -2.156) 2.553 3.823 ( 0.683 1.184 -2.156) 2.553 3.913 ( 0.000 0.000 5.527) 5.527 4.009 ( -0.000 -0.000 -4.234) 4.234 4.111 ( -0.058 -0.100 -0.492) 0.506 4.111 ( 0.058 0.100 -0.492) 0.506 4.359 ( -0.618 -1.071 -0.728) 1.435 4.359 ( 0.618 1.071 -0.728) 1.435 4.387 ( -0.082 -0.143 0.025) 0.167 4.387 ( 0.082 0.143 0.025) 0.167 4.611 ( -0.000 -0.000 6.699) 6.699 4.678 ( -0.476 -0.825 1.358) 1.659 4.678 ( 0.476 0.825 1.358) 1.659 4.702 ( -0.684 -1.185 0.279) 1.396 4.702 ( 0.684 1.185 0.279) 1.396 4.748 ( -0.000 -0.000 -6.520) 6.520 4.998 ( -0.000 -0.000 7.343) 7.343 5.143 ( -0.000 -0.000 -6.920) 6.920 6.363 ( -0.000 -0.000 2.255) 2.255 6.408 ( -0.000 -0.000 -2.314) 2.314 6.546 ( -0.093 -0.161 -0.287) 0.342 6.546 ( 0.093 0.161 -0.287) 0.342 =================== 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 3/15120 10.0 203.543 203.543 142.640 -0.000 -0.000 -0.000 3/15120 20.0 19.532 19.532 18.593 -0.000 -0.000 -0.000 3/15120 30.0 7.015 7.015 7.320 0.000 -0.000 -0.000 3/15120 40.0 4.009 4.009 4.332 0.000 -0.000 -0.000 3/15120 50.0 2.792 2.792 3.065 0.000 -0.000 -0.000 3/15120 60.0 2.152 2.152 2.381 0.000 -0.000 -0.000 3/15120 70.0 1.759 1.759 1.955 0.000 -0.000 -0.000 3/15120 80.0 1.492 1.492 1.664 0.000 -0.000 -0.000 3/15120 90.0 1.299 1.299 1.451 0.000 -0.000 -0.000 3/15120 100.0 1.151 1.151 1.289 0.000 -0.000 -0.000 3/15120 110.0 1.035 1.035 1.160 0.000 -0.000 -0.000 3/15120 120.0 0.941 0.941 1.056 0.000 -0.000 -0.000 3/15120 130.0 0.864 0.864 0.969 0.000 -0.000 -0.000 3/15120 140.0 0.798 0.798 0.896 0.000 -0.000 -0.000 3/15120 150.0 0.742 0.742 0.833 0.000 -0.000 -0.000 3/15120 160.0 0.693 0.693 0.779 0.000 -0.000 -0.000 3/15120 170.0 0.651 0.651 0.732 0.000 -0.000 -0.000 3/15120 180.0 0.614 0.614 0.690 0.000 -0.000 -0.000 3/15120 190.0 0.580 0.580 0.653 0.000 -0.000 -0.000 3/15120 200.0 0.550 0.550 0.619 0.000 -0.000 -0.000 3/15120 210.0 0.524 0.524 0.589 0.000 -0.000 -0.000 3/15120 220.0 0.499 0.499 0.562 0.000 -0.000 -0.000 3/15120 230.0 0.477 0.477 0.537 0.000 -0.000 -0.000 3/15120 240.0 0.457 0.457 0.514 0.000 -0.000 -0.000 3/15120 250.0 0.438 0.438 0.493 0.000 -0.000 -0.000 3/15120 260.0 0.421 0.421 0.474 0.000 -0.000 -0.000 3/15120 270.0 0.405 0.405 0.456 0.000 -0.000 -0.000 3/15120 280.0 0.391 0.391 0.440 0.000 -0.000 -0.000 3/15120 290.0 0.377 0.377 0.425 0.000 -0.000 -0.000 3/15120 300.0 0.364 0.364 0.410 0.000 -0.000 -0.000 3/15120 310.0 0.352 0.352 0.397 0.000 -0.000 -0.000 3/15120 320.0 0.341 0.341 0.384 0.000 -0.000 -0.000 3/15120 330.0 0.331 0.331 0.373 0.000 -0.000 -0.000 3/15120 340.0 0.321 0.321 0.362 0.000 -0.000 -0.000 3/15120 350.0 0.312 0.312 0.351 0.000 -0.000 -0.000 3/15120 360.0 0.303 0.303 0.341 0.000 -0.000 -0.000 3/15120 370.0 0.295 0.295 0.332 0.000 -0.000 -0.000 3/15120 380.0 0.287 0.287 0.323 0.000 -0.000 -0.000 3/15120 390.0 0.280 0.280 0.315 0.000 -0.000 -0.000 3/15120 400.0 0.273 0.273 0.307 0.000 -0.000 -0.000 3/15120 410.0 0.266 0.266 0.300 0.000 -0.000 -0.000 3/15120 420.0 0.260 0.260 0.292 0.000 -0.000 -0.000 3/15120 430.0 0.254 0.254 0.286 0.000 -0.000 -0.000 3/15120 440.0 0.248 0.248 0.279 0.000 -0.000 -0.000 3/15120 450.0 0.242 0.242 0.273 0.000 -0.000 -0.000 3/15120 460.0 0.237 0.237 0.267 0.000 -0.000 -0.000 3/15120 470.0 0.232 0.232 0.261 0.000 -0.000 -0.000 3/15120 480.0 0.227 0.227 0.256 0.000 -0.000 -0.000 3/15120 490.0 0.222 0.222 0.251 0.000 -0.000 -0.000 3/15120 500.0 0.218 0.218 0.246 0.000 -0.000 -0.000 3/15120 510.0 0.214 0.214 0.241 0.000 -0.000 -0.000 3/15120 520.0 0.210 0.210 0.236 0.000 -0.000 -0.000 3/15120 530.0 0.206 0.206 0.232 0.000 -0.000 -0.000 3/15120 540.0 0.202 0.202 0.227 0.000 -0.000 -0.000 3/15120 550.0 0.198 0.198 0.223 0.000 -0.000 -0.000 3/15120 560.0 0.195 0.195 0.219 0.000 -0.000 -0.000 3/15120 570.0 0.191 0.191 0.215 0.000 -0.000 -0.000 3/15120 580.0 0.188 0.188 0.212 0.000 -0.000 -0.000 3/15120 590.0 0.185 0.185 0.208 0.000 -0.000 -0.000 3/15120 600.0 0.182 0.182 0.205 0.000 -0.000 -0.000 3/15120 610.0 0.179 0.179 0.201 0.000 -0.000 -0.000 3/15120 620.0 0.176 0.176 0.198 0.000 -0.000 -0.000 3/15120 630.0 0.173 0.173 0.195 0.000 -0.000 -0.000 3/15120 640.0 0.170 0.170 0.192 0.000 -0.000 -0.000 3/15120 650.0 0.168 0.168 0.189 0.000 -0.000 -0.000 3/15120 660.0 0.165 0.165 0.186 0.000 -0.000 -0.000 3/15120 670.0 0.163 0.163 0.183 0.000 -0.000 -0.000 3/15120 680.0 0.160 0.160 0.181 0.000 -0.000 -0.000 3/15120 690.0 0.158 0.158 0.178 0.000 -0.000 -0.000 3/15120 700.0 0.156 0.156 0.175 0.000 -0.000 -0.000 3/15120 710.0 0.153 0.153 0.173 0.000 -0.000 -0.000 3/15120 720.0 0.151 0.151 0.170 0.000 -0.000 -0.000 3/15120 730.0 0.149 0.149 0.168 0.000 -0.000 -0.000 3/15120 740.0 0.147 0.147 0.166 0.000 -0.000 -0.000 3/15120 750.0 0.145 0.145 0.164 0.000 -0.000 -0.000 3/15120 760.0 0.143 0.143 0.162 0.000 -0.000 -0.000 3/15120 770.0 0.141 0.141 0.159 0.000 -0.000 -0.000 3/15120 780.0 0.140 0.140 0.157 0.000 -0.000 -0.000 3/15120 790.0 0.138 0.138 0.155 0.000 -0.000 -0.000 3/15120 800.0 0.136 0.136 0.153 0.000 -0.000 -0.000 3/15120 810.0 0.135 0.135 0.152 0.000 -0.000 -0.000 3/15120 820.0 0.133 0.133 0.150 0.000 -0.000 -0.000 3/15120 830.0 0.131 0.131 0.148 0.000 -0.000 -0.000 3/15120 840.0 0.130 0.130 0.146 0.000 -0.000 -0.000 3/15120 850.0 0.128 0.128 0.144 0.000 -0.000 -0.000 3/15120 860.0 0.127 0.127 0.143 0.000 -0.000 -0.000 3/15120 870.0 0.125 0.125 0.141 0.000 -0.000 -0.000 3/15120 880.0 0.124 0.124 0.139 0.000 -0.000 -0.000 3/15120 890.0 0.122 0.122 0.138 0.000 -0.000 -0.000 3/15120 900.0 0.121 0.121 0.136 0.000 -0.000 -0.000 3/15120 910.0 0.120 0.120 0.135 0.000 -0.000 -0.000 3/15120 920.0 0.118 0.118 0.133 0.000 -0.000 -0.000 3/15120 930.0 0.117 0.117 0.132 0.000 -0.000 -0.000 3/15120 940.0 0.116 0.116 0.131 0.000 -0.000 -0.000 3/15120 950.0 0.115 0.115 0.129 0.000 -0.000 -0.000 3/15120 960.0 0.113 0.113 0.128 0.000 -0.000 -0.000 3/15120 970.0 0.112 0.112 0.127 0.000 -0.000 -0.000 3/15120 980.0 0.111 0.111 0.125 0.000 -0.000 -0.000 3/15120 990.0 0.110 0.110 0.124 0.000 -0.000 -0.000 3/15120 1000.0 0.109 0.109 0.123 0.000 -0.000 -0.000 3/15120 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:14:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|