----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:46:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.024390020000000 6.024390020000000 2.838607465000000 b 6.024390020000000 -6.024390020000000 2.838607465000000 c 6.024390020000000 6.024390020000000 -2.838607465000000 Atomic positions (fractional): *1 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 2 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 *3 P 0.63562306955818 0.84027560409406 0.97006803083502 30.974 4 P 0.59027560409406 0.12020757325904 0.70465253453588 30.974 5 P 0.33444496127684 0.36437693044182 0.20465253453588 30.974 6 P 0.87979242674096 0.58444496127684 0.47006803083502 30.974 7 P 0.11437693044182 0.40972439590594 0.52993196916498 30.974 8 P 0.15972439590594 0.12979242674096 0.79534746546412 30.974 9 P 0.41555503872316 0.88562306955818 0.29534746546412 30.974 10 P 0.87020757325904 0.66555503872316 0.02993196916498 30.974 *11 P 0.92236962308916 0.04108064493359 0.42335268745956 30.974 12 P 0.24901693562961 0.17236962308916 0.38128897815557 30.974 13 P 0.79108064493359 0.86772795747403 0.61871102184443 30.974 14 P 0.61772795747403 0.49901693562961 0.57664731254044 30.974 15 P 0.82763037691084 0.20891935506641 0.07664731254044 30.974 16 P 0.50098306437039 0.07763037691084 0.11871102184443 30.974 17 P 0.95891935506641 0.38227204252597 0.88128897815557 30.974 18 P 0.13227204252597 0.75098306437039 0.92335268745956 30.974 *19 Cu 0.63630558189005 0.42537565018057 0.19494262285228 63.546 20 Cu 0.19136295903777 0.88630558189005 0.71092993170948 63.546 21 Cu 0.17537565018057 0.48043302732828 0.28907006829052 63.546 22 Cu 0.23043302732828 0.44136295903777 0.80505737714772 63.546 23 Cu 0.11369441810995 0.82462434981943 0.30505737714772 63.546 24 Cu 0.55863704096223 0.36369441810995 0.78907006829052 63.546 25 Cu 0.57462434981943 0.76956697267172 0.21092993170948 63.546 26 Cu 0.51956697267172 0.80863704096223 0.69494262285228 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.048780040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.048780040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.677214930000000 Atomic positions (fractional): *1 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 1 2 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 2 3 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 4 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 2 *5 P 0.58736028268545 0.38270774814957 0.25291532140861 30.974 > 3 6 P 0.61729225185043 0.08736028268545 0.50291532140861 30.974 > 4 7 P 0.11729225185043 0.08736028268545 0.24708467859139 30.974 > 5 8 P 0.58736028268545 0.88270774814957 0.99708467859139 30.974 > 6 9 P 0.41263971731455 0.11729225185043 0.99708467859139 30.974 > 7 10 P 0.88270774814957 0.91263971731455 0.24708467859139 30.974 > 8 11 P 0.38270774814957 0.91263971731455 0.50291532140861 30.974 > 9 12 P 0.41263971731455 0.61729225185043 0.25291532140861 30.974 > 10 *13 P 0.27103185465199 0.15232083280757 0.77004879028160 30.974 > 11 14 P 0.65232083280757 0.72896814534801 0.52004879028160 30.974 > 12 15 P 0.34767916719243 0.27103185465199 0.52004879028160 30.974 > 13 16 P 0.72896814534801 0.84767916719243 0.77004879028160 30.974 > 14 17 P 0.22896814534801 0.84767916719243 0.97995120971840 30.974 > 15 18 P 0.34767916719243 0.77103185465199 0.72995120971840 30.974 > 16 19 P 0.65232083280757 0.22896814534801 0.72995120971840 30.974 > 17 20 P 0.77103185465199 0.15232083280757 0.97995120971840 30.974 > 18 21 P 0.08736028268545 0.88270774814957 0.75291532140861 30.974 > 3 22 P 0.11729225185043 0.58736028268545 0.00291532140861 30.974 > 4 23 P 0.61729225185043 0.58736028268545 0.74708467859139 30.974 > 5 24 P 0.08736028268545 0.38270774814957 0.49708467859139 30.974 > 6 25 P 0.91263971731455 0.61729225185043 0.49708467859139 30.974 > 7 26 P 0.38270774814957 0.41263971731455 0.74708467859139 30.974 > 8 27 P 0.88270774814957 0.41263971731455 0.00291532140861 30.974 > 9 28 P 0.91263971731455 0.11729225185043 0.75291532140861 30.974 > 10 29 P 0.77103185465199 0.65232083280757 0.27004879028160 30.974 > 11 30 P 0.15232083280757 0.22896814534801 0.02004879028160 30.974 > 12 31 P 0.84767916719243 0.77103185465199 0.02004879028160 30.974 > 13 32 P 0.22896814534801 0.34767916719243 0.27004879028160 30.974 > 14 33 P 0.72896814534801 0.34767916719243 0.47995120971840 30.974 > 15 34 P 0.84767916719243 0.27103185465199 0.22995120971840 30.974 > 16 35 P 0.15232083280757 0.72896814534801 0.22995120971840 30.974 > 17 36 P 0.27103185465199 0.65232083280757 0.47995120971840 30.974 > 18 *37 Cu 0.49200634557140 0.70293627728088 0.93336930460917 63.546 > 19 38 Cu 0.70293627728088 0.00799365442860 0.18336930460917 63.546 > 20 39 Cu 0.29706372271912 0.99200634557140 0.18336930460917 63.546 > 21 40 Cu 0.50799365442860 0.29706372271912 0.93336930460917 63.546 > 22 41 Cu 0.50799365442860 0.79706372271912 0.31663069539083 63.546 > 23 42 Cu 0.79706372271912 0.99200634557140 0.56663069539083 63.546 > 24 43 Cu 0.20293627728088 0.00799365442860 0.56663069539083 63.546 > 25 44 Cu 0.49200634557140 0.20293627728088 0.31663069539083 63.546 > 26 45 Cu 0.99200634557140 0.20293627728088 0.43336930460917 63.546 > 19 46 Cu 0.20293627728088 0.50799365442860 0.68336930460917 63.546 > 20 47 Cu 0.79706372271912 0.49200634557140 0.68336930460917 63.546 > 21 48 Cu 0.00799365442860 0.79706372271912 0.43336930460917 63.546 > 22 49 Cu 0.00799365442860 0.29706372271912 0.81663069539083 63.546 > 23 50 Cu 0.29706372271912 0.49200634557140 0.06663069539083 63.546 > 24 51 Cu 0.70293627728088 0.50799365442860 0.06663069539083 63.546 > 25 52 Cu 0.99200634557140 0.70293627728088 0.81663069539083 63.546 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.048780040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.048780040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.354429860000000 Atomic positions (fractional): *1 Si 0.50000000000000 0.00000000000000 0.37500000000000 28.085 > 1 2 Si 0.50000000000000 0.00000000000000 0.87500000000000 28.085 > 1 3 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 2 4 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 2 5 Si 0.00000000000000 0.50000000000000 0.12500000000000 28.085 > 1 6 Si 0.00000000000000 0.50000000000000 0.62500000000000 28.085 > 1 7 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 2 8 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 2 *9 P 0.58736028268545 0.38270774814957 0.12645766070430 30.974 > 3 10 P 0.58736028268545 0.38270774814957 0.62645766070430 30.974 > 3 11 P 0.61729225185043 0.08736028268545 0.25145766070430 30.974 > 4 12 P 0.61729225185043 0.08736028268545 0.75145766070430 30.974 > 4 13 P 0.11729225185043 0.08736028268545 0.12354233929570 30.974 > 5 14 P 0.11729225185043 0.08736028268545 0.62354233929570 30.974 > 5 15 P 0.58736028268545 0.88270774814957 0.49854233929570 30.974 > 6 16 P 0.58736028268545 0.88270774814957 0.99854233929570 30.974 > 6 17 P 0.41263971731455 0.11729225185043 0.49854233929570 30.974 > 7 18 P 0.41263971731455 0.11729225185043 0.99854233929570 30.974 > 7 19 P 0.88270774814957 0.91263971731455 0.12354233929570 30.974 > 8 20 P 0.88270774814957 0.91263971731455 0.62354233929570 30.974 > 8 21 P 0.38270774814957 0.91263971731455 0.25145766070430 30.974 > 9 22 P 0.38270774814957 0.91263971731455 0.75145766070430 30.974 > 9 23 P 0.41263971731455 0.61729225185043 0.12645766070430 30.974 > 10 24 P 0.41263971731455 0.61729225185043 0.62645766070430 30.974 > 10 *25 P 0.27103185465199 0.15232083280757 0.38502439514080 30.974 > 11 26 P 0.27103185465199 0.15232083280757 0.88502439514080 30.974 > 11 27 P 0.65232083280757 0.72896814534801 0.26002439514080 30.974 > 12 28 P 0.65232083280757 0.72896814534801 0.76002439514080 30.974 > 12 29 P 0.34767916719243 0.27103185465199 0.26002439514080 30.974 > 13 30 P 0.34767916719243 0.27103185465199 0.76002439514080 30.974 > 13 31 P 0.72896814534801 0.84767916719243 0.38502439514080 30.974 > 14 32 P 0.72896814534801 0.84767916719243 0.88502439514080 30.974 > 14 33 P 0.22896814534801 0.84767916719243 0.48997560485920 30.974 > 15 34 P 0.22896814534801 0.84767916719243 0.98997560485920 30.974 > 15 35 P 0.34767916719243 0.77103185465199 0.36497560485920 30.974 > 16 36 P 0.34767916719243 0.77103185465199 0.86497560485920 30.974 > 16 37 P 0.65232083280757 0.22896814534801 0.36497560485920 30.974 > 17 38 P 0.65232083280757 0.22896814534801 0.86497560485920 30.974 > 17 39 P 0.77103185465199 0.15232083280757 0.48997560485920 30.974 > 18 40 P 0.77103185465199 0.15232083280757 0.98997560485920 30.974 > 18 41 P 0.08736028268545 0.88270774814957 0.37645766070430 30.974 > 3 42 P 0.08736028268545 0.88270774814957 0.87645766070430 30.974 > 3 43 P 0.11729225185043 0.58736028268545 0.00145766070430 30.974 > 4 44 P 0.11729225185043 0.58736028268545 0.50145766070430 30.974 > 4 45 P 0.61729225185043 0.58736028268545 0.37354233929570 30.974 > 5 46 P 0.61729225185043 0.58736028268545 0.87354233929570 30.974 > 5 47 P 0.08736028268545 0.38270774814957 0.24854233929570 30.974 > 6 48 P 0.08736028268545 0.38270774814957 0.74854233929570 30.974 > 6 49 P 0.91263971731455 0.61729225185043 0.24854233929570 30.974 > 7 50 P 0.91263971731455 0.61729225185043 0.74854233929570 30.974 > 7 51 P 0.38270774814957 0.41263971731455 0.37354233929570 30.974 > 8 52 P 0.38270774814957 0.41263971731455 0.87354233929570 30.974 > 8 53 P 0.88270774814957 0.41263971731455 0.00145766070430 30.974 > 9 54 P 0.88270774814957 0.41263971731455 0.50145766070430 30.974 > 9 55 P 0.91263971731455 0.11729225185043 0.37645766070430 30.974 > 10 56 P 0.91263971731455 0.11729225185043 0.87645766070430 30.974 > 10 57 P 0.77103185465199 0.65232083280757 0.13502439514080 30.974 > 11 58 P 0.77103185465199 0.65232083280757 0.63502439514080 30.974 > 11 59 P 0.15232083280757 0.22896814534801 0.01002439514080 30.974 > 12 60 P 0.15232083280757 0.22896814534801 0.51002439514080 30.974 > 12 61 P 0.84767916719243 0.77103185465199 0.01002439514080 30.974 > 13 62 P 0.84767916719243 0.77103185465199 0.51002439514080 30.974 > 13 63 P 0.22896814534801 0.34767916719243 0.13502439514080 30.974 > 14 64 P 0.22896814534801 0.34767916719243 0.63502439514080 30.974 > 14 65 P 0.72896814534801 0.34767916719243 0.23997560485920 30.974 > 15 66 P 0.72896814534801 0.34767916719243 0.73997560485920 30.974 > 15 67 P 0.84767916719243 0.27103185465199 0.11497560485920 30.974 > 16 68 P 0.84767916719243 0.27103185465199 0.61497560485920 30.974 > 16 69 P 0.15232083280757 0.72896814534801 0.11497560485920 30.974 > 17 70 P 0.15232083280757 0.72896814534801 0.61497560485920 30.974 > 17 71 P 0.27103185465199 0.65232083280757 0.23997560485920 30.974 > 18 72 P 0.27103185465199 0.65232083280757 0.73997560485920 30.974 > 18 *73 Cu 0.49200634557140 0.70293627728088 0.46668465230458 63.546 > 19 74 Cu 0.49200634557140 0.70293627728088 0.96668465230458 63.546 > 19 75 Cu 0.70293627728088 0.00799365442860 0.09168465230458 63.546 > 20 76 Cu 0.70293627728088 0.00799365442860 0.59168465230458 63.546 > 20 77 Cu 0.29706372271912 0.99200634557140 0.09168465230458 63.546 > 21 78 Cu 0.29706372271912 0.99200634557140 0.59168465230458 63.546 > 21 79 Cu 0.50799365442860 0.29706372271912 0.46668465230458 63.546 > 22 80 Cu 0.50799365442860 0.29706372271912 0.96668465230458 63.546 > 22 81 Cu 0.50799365442860 0.79706372271912 0.15831534769542 63.546 > 23 82 Cu 0.50799365442860 0.79706372271912 0.65831534769542 63.546 > 23 83 Cu 0.79706372271912 0.99200634557140 0.28331534769542 63.546 > 24 84 Cu 0.79706372271912 0.99200634557140 0.78331534769542 63.546 > 24 85 Cu 0.20293627728088 0.00799365442860 0.28331534769542 63.546 > 25 86 Cu 0.20293627728088 0.00799365442860 0.78331534769542 63.546 > 25 87 Cu 0.49200634557140 0.20293627728088 0.15831534769542 63.546 > 26 88 Cu 0.49200634557140 0.20293627728088 0.65831534769542 63.546 > 26 89 Cu 0.99200634557140 0.20293627728088 0.21668465230458 63.546 > 19 90 Cu 0.99200634557140 0.20293627728088 0.71668465230458 63.546 > 19 91 Cu 0.20293627728088 0.50799365442860 0.34168465230458 63.546 > 20 92 Cu 0.20293627728088 0.50799365442860 0.84168465230458 63.546 > 20 93 Cu 0.79706372271912 0.49200634557140 0.34168465230458 63.546 > 21 94 Cu 0.79706372271912 0.49200634557140 0.84168465230458 63.546 > 21 95 Cu 0.00799365442860 0.79706372271912 0.21668465230458 63.546 > 22 96 Cu 0.00799365442860 0.79706372271912 0.71668465230458 63.546 > 22 97 Cu 0.00799365442860 0.29706372271912 0.40831534769542 63.546 > 23 98 Cu 0.00799365442860 0.29706372271912 0.90831534769542 63.546 > 23 99 Cu 0.29706372271912 0.49200634557140 0.03331534769542 63.546 > 24 100 Cu 0.29706372271912 0.49200634557140 0.53331534769542 63.546 > 24 101 Cu 0.70293627728088 0.50799365442860 0.03331534769542 63.546 > 25 102 Cu 0.70293627728088 0.50799365442860 0.53331534769542 63.546 > 25 103 Cu 0.99200634557140 0.70293627728088 0.40831534769542 63.546 > 26 104 Cu 0.99200634557140 0.70293627728088 0.90831534769542 63.546 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.8836829 0.0000005 0.0000000 -0.0000005 16.8836829 0.0000000 0.0000000 0.0000000 16.8100465 -------------------------- Born effective charges -------------------------- 1 Si 2.2274179 -0.0001890 0.0000000 0.0001890 2.2274179 0.0000000 0.0000000 -0.0000000 1.7207873 2 Si 2.2274179 -0.0001890 0.0000000 0.0001890 2.2274179 0.0000000 0.0000000 -0.0000000 1.7207873 3 P -0.9125745 0.1631856 0.5496958 0.0903358 -1.0047854 0.1228044 0.3682858 0.1867070 -0.7480341 4 P -1.0047854 -0.0903358 -0.1228044 -0.1631856 -0.9125745 0.5496958 -0.1867070 0.3682858 -0.7480341 5 P -1.0047854 -0.0903358 0.1228044 -0.1631856 -0.9125745 -0.5496958 0.1867070 -0.3682858 -0.7480341 6 P -0.9125745 0.1631856 -0.5496958 0.0903358 -1.0047854 -0.1228044 -0.3682858 -0.1867070 -0.7480341 7 P -0.9125745 0.1631856 0.5496958 0.0903358 -1.0047854 0.1228044 0.3682858 0.1867070 -0.7480341 8 P -1.0047854 -0.0903358 -0.1228044 -0.1631856 -0.9125745 0.5496958 -0.1867070 0.3682858 -0.7480341 9 P -1.0047854 -0.0903358 0.1228044 -0.1631856 -0.9125745 -0.5496958 0.1867070 -0.3682858 -0.7480341 10 P -0.9125745 0.1631856 -0.5496958 0.0903358 -1.0047854 -0.1228044 -0.3682858 -0.1867070 -0.7480341 11 P 0.1609948 0.0708759 0.0790954 0.1331314 0.4611297 -0.4475512 0.0912805 -0.4634446 0.4696758 12 P 0.4611297 -0.1331314 -0.4475512 -0.0708759 0.1609948 -0.0790954 -0.4634446 -0.0912805 0.4696758 13 P 0.4611297 -0.1331314 0.4475512 -0.0708759 0.1609948 0.0790954 0.4634446 0.0912805 0.4696758 14 P 0.1609948 0.0708759 -0.0790954 0.1331314 0.4611297 0.4475512 -0.0912805 0.4634446 0.4696758 15 P 0.1609948 0.0708759 0.0790954 0.1331314 0.4611297 -0.4475512 0.0912805 -0.4634446 0.4696758 16 P 0.4611297 -0.1331314 -0.4475512 -0.0708759 0.1609948 -0.0790954 -0.4634446 -0.0912805 0.4696758 17 P 0.4611297 -0.1331314 0.4475512 -0.0708759 0.1609948 0.0790954 0.4634446 0.0912805 0.4696758 18 P 0.1609948 0.0708759 -0.0790954 0.1331314 0.4611297 0.4475512 -0.0912805 0.4634446 0.4696758 19 Cu -0.0555141 0.1681688 -0.1571409 0.1786686 0.2370406 0.0671656 -0.0928516 0.1515962 -0.1518385 20 Cu 0.2370406 -0.1786686 0.0671656 -0.1681688 -0.0555141 0.1571409 0.1515962 0.0928516 -0.1518385 21 Cu 0.2370406 -0.1786686 -0.0671656 -0.1681688 -0.0555141 -0.1571409 -0.1515962 -0.0928516 -0.1518385 22 Cu -0.0555141 0.1681688 0.1571409 0.1786686 0.2370406 -0.0671656 0.0928516 -0.1515962 -0.1518385 23 Cu -0.0555141 0.1681688 -0.1571409 0.1786686 0.2370406 0.0671656 -0.0928516 0.1515962 -0.1518385 24 Cu 0.2370406 -0.1786686 0.0671656 -0.1681688 -0.0555141 0.1571409 0.1515962 0.0928516 -0.1518385 25 Cu 0.2370406 -0.1786686 -0.0671656 -0.1681688 -0.0555141 -0.1571409 -0.1515962 -0.0928516 -0.1518385 26 Cu -0.0555141 0.1681688 0.1571409 0.1786686 0.2370406 -0.0671656 0.0928516 -0.1515962 -0.1518385 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 15162/15162 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1580 Number of blocks in projector: 1580 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 672 Use submatrix version of eigh solver. (1) Block: 500 / 672 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 672 / 672 (1) 160 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 338 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 191 Use standard eigh solver. Tree of FC basis block matrices: - (1580, 1551), data: False |-- (191, 187), data: True |-- (338, 332), data: True |-- (379, 372), data: True |-- (672, 660), data: False |-- (672, 12), data: (672, 24) @ (24, 12) |-- (172, 160), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 2.121 Solver_block: 200 / 400 - Time: 2.088 Solver_block: 300 / 400 - Time: 2.082 Solver_block: 400 / 400 - Time: 2.085 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.413 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 312/312 Permutation basis: 15162/15162 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1580 Number of blocks in projector: 1580 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 672 Use submatrix version of eigh solver. (1) Block: 500 / 672 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 672 / 672 (1) 160 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 338 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 191 Use standard eigh solver. Tree of FC basis block matrices: - (1580, 1551), data: False |-- (191, 187), data: True |-- (338, 332), data: True |-- (379, 372), data: True |-- (672, 660), data: False |-- (672, 12), data: (672, 24) @ (24, 12) |-- (172, 160), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:46:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:46:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.024390020000000 6.024390020000000 2.838607465000000 b 6.024390020000000 -6.024390020000000 2.838607465000000 c 6.024390020000000 6.024390020000000 -2.838607465000000 Atomic positions (fractional): 1 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 2 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 3 P 0.63562306955818 0.84027560409406 0.97006803083502 30.974 4 P 0.59027560409406 0.12020757325904 0.70465253453588 30.974 5 P 0.33444496127684 0.36437693044182 0.20465253453588 30.974 6 P 0.87979242674096 0.58444496127684 0.47006803083502 30.974 7 P 0.11437693044182 0.40972439590594 0.52993196916498 30.974 8 P 0.15972439590594 0.12979242674096 0.79534746546412 30.974 9 P 0.41555503872316 0.88562306955818 0.29534746546412 30.974 10 P 0.87020757325904 0.66555503872316 0.02993196916498 30.974 11 P 0.92236962308916 0.04108064493359 0.42335268745956 30.974 12 P 0.24901693562961 0.17236962308916 0.38128897815557 30.974 13 P 0.79108064493359 0.86772795747403 0.61871102184443 30.974 14 P 0.61772795747403 0.49901693562961 0.57664731254044 30.974 15 P 0.82763037691084 0.20891935506641 0.07664731254044 30.974 16 P 0.50098306437039 0.07763037691084 0.11871102184443 30.974 17 P 0.95891935506641 0.38227204252597 0.88128897815557 30.974 18 P 0.13227204252597 0.75098306437039 0.92335268745956 30.974 19 Cu 0.63630558189005 0.42537565018057 0.19494262285228 63.546 20 Cu 0.19136295903777 0.88630558189005 0.71092993170948 63.546 21 Cu 0.17537565018057 0.48043302732828 0.28907006829052 63.546 22 Cu 0.23043302732828 0.44136295903777 0.80505737714772 63.546 23 Cu 0.11369441810995 0.82462434981943 0.30505737714772 63.546 24 Cu 0.55863704096223 0.36369441810995 0.78907006829052 63.546 25 Cu 0.57462434981943 0.76956697267172 0.21092993170948 63.546 26 Cu 0.51956697267172 0.80863704096223 0.69494262285228 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.048780040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.048780040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.354429860000000 Atomic positions (fractional): 1 Si 0.50000000000000 0.00000000000000 0.37500000000000 28.085 > 1 2 Si 0.50000000000000 0.00000000000000 0.87500000000000 28.085 > 1 3 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 3 4 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 3 5 Si 0.00000000000000 0.50000000000000 0.12500000000000 28.085 > 1 6 Si 0.00000000000000 0.50000000000000 0.62500000000000 28.085 > 1 7 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 3 8 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 3 9 P 0.58736028268545 0.38270774814957 0.12645766070430 30.974 > 9 10 P 0.58736028268545 0.38270774814957 0.62645766070430 30.974 > 9 11 P 0.61729225185043 0.08736028268545 0.25145766070430 30.974 > 11 12 P 0.61729225185043 0.08736028268545 0.75145766070430 30.974 > 11 13 P 0.11729225185043 0.08736028268545 0.12354233929570 30.974 > 13 14 P 0.11729225185043 0.08736028268545 0.62354233929570 30.974 > 13 15 P 0.58736028268545 0.88270774814957 0.49854233929570 30.974 > 15 16 P 0.58736028268545 0.88270774814957 0.99854233929570 30.974 > 15 17 P 0.41263971731455 0.11729225185043 0.49854233929570 30.974 > 17 18 P 0.41263971731455 0.11729225185043 0.99854233929570 30.974 > 17 19 P 0.88270774814957 0.91263971731455 0.12354233929570 30.974 > 19 20 P 0.88270774814957 0.91263971731455 0.62354233929570 30.974 > 19 21 P 0.38270774814957 0.91263971731455 0.25145766070430 30.974 > 21 22 P 0.38270774814957 0.91263971731455 0.75145766070430 30.974 > 21 23 P 0.41263971731455 0.61729225185043 0.12645766070430 30.974 > 23 24 P 0.41263971731455 0.61729225185043 0.62645766070430 30.974 > 23 25 P 0.27103185465199 0.15232083280757 0.38502439514080 30.974 > 25 26 P 0.27103185465199 0.15232083280757 0.88502439514080 30.974 > 25 27 P 0.65232083280757 0.72896814534801 0.26002439514080 30.974 > 27 28 P 0.65232083280757 0.72896814534801 0.76002439514080 30.974 > 27 29 P 0.34767916719243 0.27103185465199 0.26002439514080 30.974 > 29 30 P 0.34767916719243 0.27103185465199 0.76002439514080 30.974 > 29 31 P 0.72896814534801 0.84767916719243 0.38502439514080 30.974 > 31 32 P 0.72896814534801 0.84767916719243 0.88502439514080 30.974 > 31 33 P 0.22896814534801 0.84767916719243 0.48997560485920 30.974 > 33 34 P 0.22896814534801 0.84767916719243 0.98997560485920 30.974 > 33 35 P 0.34767916719243 0.77103185465199 0.36497560485920 30.974 > 35 36 P 0.34767916719243 0.77103185465199 0.86497560485920 30.974 > 35 37 P 0.65232083280757 0.22896814534801 0.36497560485920 30.974 > 37 38 P 0.65232083280757 0.22896814534801 0.86497560485920 30.974 > 37 39 P 0.77103185465199 0.15232083280757 0.48997560485920 30.974 > 39 40 P 0.77103185465199 0.15232083280757 0.98997560485920 30.974 > 39 41 P 0.08736028268545 0.88270774814957 0.37645766070430 30.974 > 9 42 P 0.08736028268545 0.88270774814957 0.87645766070430 30.974 > 9 43 P 0.11729225185043 0.58736028268545 0.00145766070430 30.974 > 11 44 P 0.11729225185043 0.58736028268545 0.50145766070430 30.974 > 11 45 P 0.61729225185043 0.58736028268545 0.37354233929570 30.974 > 13 46 P 0.61729225185043 0.58736028268545 0.87354233929570 30.974 > 13 47 P 0.08736028268545 0.38270774814957 0.24854233929570 30.974 > 15 48 P 0.08736028268545 0.38270774814957 0.74854233929570 30.974 > 15 49 P 0.91263971731455 0.61729225185043 0.24854233929570 30.974 > 17 50 P 0.91263971731455 0.61729225185043 0.74854233929570 30.974 > 17 51 P 0.38270774814957 0.41263971731455 0.37354233929570 30.974 > 19 52 P 0.38270774814957 0.41263971731455 0.87354233929570 30.974 > 19 53 P 0.88270774814957 0.41263971731455 0.00145766070430 30.974 > 21 54 P 0.88270774814957 0.41263971731455 0.50145766070430 30.974 > 21 55 P 0.91263971731455 0.11729225185043 0.37645766070430 30.974 > 23 56 P 0.91263971731455 0.11729225185043 0.87645766070430 30.974 > 23 57 P 0.77103185465199 0.65232083280757 0.13502439514080 30.974 > 25 58 P 0.77103185465199 0.65232083280757 0.63502439514080 30.974 > 25 59 P 0.15232083280757 0.22896814534801 0.01002439514080 30.974 > 27 60 P 0.15232083280757 0.22896814534801 0.51002439514080 30.974 > 27 61 P 0.84767916719243 0.77103185465199 0.01002439514080 30.974 > 29 62 P 0.84767916719243 0.77103185465199 0.51002439514080 30.974 > 29 63 P 0.22896814534801 0.34767916719243 0.13502439514080 30.974 > 31 64 P 0.22896814534801 0.34767916719243 0.63502439514080 30.974 > 31 65 P 0.72896814534801 0.34767916719243 0.23997560485920 30.974 > 33 66 P 0.72896814534801 0.34767916719243 0.73997560485920 30.974 > 33 67 P 0.84767916719243 0.27103185465199 0.11497560485920 30.974 > 35 68 P 0.84767916719243 0.27103185465199 0.61497560485920 30.974 > 35 69 P 0.15232083280757 0.72896814534801 0.11497560485920 30.974 > 37 70 P 0.15232083280757 0.72896814534801 0.61497560485920 30.974 > 37 71 P 0.27103185465199 0.65232083280757 0.23997560485920 30.974 > 39 72 P 0.27103185465199 0.65232083280757 0.73997560485920 30.974 > 39 73 Cu 0.49200634557140 0.70293627728088 0.46668465230458 63.546 > 73 74 Cu 0.49200634557140 0.70293627728088 0.96668465230458 63.546 > 73 75 Cu 0.70293627728088 0.00799365442860 0.09168465230458 63.546 > 75 76 Cu 0.70293627728088 0.00799365442860 0.59168465230458 63.546 > 75 77 Cu 0.29706372271912 0.99200634557140 0.09168465230458 63.546 > 77 78 Cu 0.29706372271912 0.99200634557140 0.59168465230458 63.546 > 77 79 Cu 0.50799365442860 0.29706372271912 0.46668465230458 63.546 > 79 80 Cu 0.50799365442860 0.29706372271912 0.96668465230458 63.546 > 79 81 Cu 0.50799365442860 0.79706372271912 0.15831534769542 63.546 > 81 82 Cu 0.50799365442860 0.79706372271912 0.65831534769542 63.546 > 81 83 Cu 0.79706372271912 0.99200634557140 0.28331534769542 63.546 > 83 84 Cu 0.79706372271912 0.99200634557140 0.78331534769542 63.546 > 83 85 Cu 0.20293627728088 0.00799365442860 0.28331534769542 63.546 > 85 86 Cu 0.20293627728088 0.00799365442860 0.78331534769542 63.546 > 85 87 Cu 0.49200634557140 0.20293627728088 0.15831534769542 63.546 > 87 88 Cu 0.49200634557140 0.20293627728088 0.65831534769542 63.546 > 87 89 Cu 0.99200634557140 0.20293627728088 0.21668465230458 63.546 > 73 90 Cu 0.99200634557140 0.20293627728088 0.71668465230458 63.546 > 73 91 Cu 0.20293627728088 0.50799365442860 0.34168465230458 63.546 > 75 92 Cu 0.20293627728088 0.50799365442860 0.84168465230458 63.546 > 75 93 Cu 0.79706372271912 0.49200634557140 0.34168465230458 63.546 > 77 94 Cu 0.79706372271912 0.49200634557140 0.84168465230458 63.546 > 77 95 Cu 0.00799365442860 0.79706372271912 0.21668465230458 63.546 > 79 96 Cu 0.00799365442860 0.79706372271912 0.71668465230458 63.546 > 79 97 Cu 0.00799365442860 0.29706372271912 0.40831534769542 63.546 > 81 98 Cu 0.00799365442860 0.29706372271912 0.90831534769542 63.546 > 81 99 Cu 0.29706372271912 0.49200634557140 0.03331534769542 63.546 > 83 100 Cu 0.29706372271912 0.49200634557140 0.53331534769542 63.546 > 83 101 Cu 0.70293627728088 0.50799365442860 0.03331534769542 63.546 > 85 102 Cu 0.70293627728088 0.50799365442860 0.53331534769542 63.546 > 85 103 Cu 0.99200634557140 0.70293627728088 0.40831534769542 63.546 > 87 104 Cu 0.99200634557140 0.70293627728088 0.90831534769542 63.546 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.8836829 0.0000005 0.0000000 -0.0000005 16.8836829 0.0000000 0.0000000 0.0000000 16.8100465 -------------------------- Born effective charges -------------------------- 1 Si 2.2274179 -0.0001890 0.0000000 0.0001890 2.2274179 0.0000000 0.0000000 -0.0000000 1.7207873 2 Si 2.2274179 -0.0001890 0.0000000 0.0001890 2.2274179 0.0000000 0.0000000 -0.0000000 1.7207873 3 P -0.9125745 0.1631856 0.5496958 0.0903358 -1.0047854 0.1228044 0.3682858 0.1867070 -0.7480341 4 P -1.0047854 -0.0903358 -0.1228044 -0.1631856 -0.9125745 0.5496958 -0.1867070 0.3682858 -0.7480341 5 P -1.0047854 -0.0903358 0.1228044 -0.1631856 -0.9125745 -0.5496958 0.1867070 -0.3682858 -0.7480341 6 P -0.9125745 0.1631856 -0.5496958 0.0903358 -1.0047854 -0.1228044 -0.3682858 -0.1867070 -0.7480341 7 P -0.9125745 0.1631856 0.5496958 0.0903358 -1.0047854 0.1228044 0.3682858 0.1867070 -0.7480341 8 P -1.0047854 -0.0903358 -0.1228044 -0.1631856 -0.9125745 0.5496958 -0.1867070 0.3682858 -0.7480341 9 P -1.0047854 -0.0903358 0.1228044 -0.1631856 -0.9125745 -0.5496958 0.1867070 -0.3682858 -0.7480341 10 P -0.9125745 0.1631856 -0.5496958 0.0903358 -1.0047854 -0.1228044 -0.3682858 -0.1867070 -0.7480341 11 P 0.1609948 0.0708759 0.0790954 0.1331314 0.4611297 -0.4475512 0.0912805 -0.4634446 0.4696758 12 P 0.4611297 -0.1331314 -0.4475512 -0.0708759 0.1609948 -0.0790954 -0.4634446 -0.0912805 0.4696758 13 P 0.4611297 -0.1331314 0.4475512 -0.0708759 0.1609948 0.0790954 0.4634446 0.0912805 0.4696758 14 P 0.1609948 0.0708759 -0.0790954 0.1331314 0.4611297 0.4475512 -0.0912805 0.4634446 0.4696758 15 P 0.1609948 0.0708759 0.0790954 0.1331314 0.4611297 -0.4475512 0.0912805 -0.4634446 0.4696758 16 P 0.4611297 -0.1331314 -0.4475512 -0.0708759 0.1609948 -0.0790954 -0.4634446 -0.0912805 0.4696758 17 P 0.4611297 -0.1331314 0.4475512 -0.0708759 0.1609948 0.0790954 0.4634446 0.0912805 0.4696758 18 P 0.1609948 0.0708759 -0.0790954 0.1331314 0.4611297 0.4475512 -0.0912805 0.4634446 0.4696758 19 Cu -0.0555141 0.1681688 -0.1571409 0.1786686 0.2370406 0.0671656 -0.0928516 0.1515962 -0.1518385 20 Cu 0.2370406 -0.1786686 0.0671656 -0.1681688 -0.0555141 0.1571409 0.1515962 0.0928516 -0.1518385 21 Cu 0.2370406 -0.1786686 -0.0671656 -0.1681688 -0.0555141 -0.1571409 -0.1515962 -0.0928516 -0.1518385 22 Cu -0.0555141 0.1681688 0.1571409 0.1786686 0.2370406 -0.0671656 0.0928516 -0.1515962 -0.1518385 23 Cu -0.0555141 0.1681688 -0.1571409 0.1786686 0.2370406 0.0671656 -0.0928516 0.1515962 -0.1518385 24 Cu 0.2370406 -0.1786686 0.0671656 -0.1681688 -0.0555141 0.1571409 0.1515962 0.0928516 -0.1518385 25 Cu 0.2370406 -0.1786686 -0.0671656 -0.1681688 -0.0555141 -0.1571409 -0.1515962 -0.0928516 -0.1518385 26 Cu -0.0555141 0.1681688 0.1571409 0.1786686 0.2370406 -0.0671656 0.0928516 -0.1515962 -0.1518385 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xzy) -0.00000001 (xzy) -0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:46:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:46:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.024390020000000 6.024390020000000 2.838607465000000 b 6.024390020000000 -6.024390020000000 2.838607465000000 c 6.024390020000000 6.024390020000000 -2.838607465000000 Atomic positions (fractional): 1 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 2 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 3 P 0.63562306955818 0.84027560409406 0.97006803083502 30.974 4 P 0.59027560409406 0.12020757325904 0.70465253453588 30.974 5 P 0.33444496127684 0.36437693044182 0.20465253453588 30.974 6 P 0.87979242674096 0.58444496127684 0.47006803083502 30.974 7 P 0.11437693044182 0.40972439590594 0.52993196916498 30.974 8 P 0.15972439590594 0.12979242674096 0.79534746546412 30.974 9 P 0.41555503872316 0.88562306955818 0.29534746546412 30.974 10 P 0.87020757325904 0.66555503872316 0.02993196916498 30.974 11 P 0.92236962308916 0.04108064493359 0.42335268745956 30.974 12 P 0.24901693562961 0.17236962308916 0.38128897815557 30.974 13 P 0.79108064493359 0.86772795747403 0.61871102184443 30.974 14 P 0.61772795747403 0.49901693562961 0.57664731254044 30.974 15 P 0.82763037691084 0.20891935506641 0.07664731254044 30.974 16 P 0.50098306437039 0.07763037691084 0.11871102184443 30.974 17 P 0.95891935506641 0.38227204252597 0.88128897815557 30.974 18 P 0.13227204252597 0.75098306437039 0.92335268745956 30.974 19 Cu 0.63630558189005 0.42537565018057 0.19494262285228 63.546 20 Cu 0.19136295903777 0.88630558189005 0.71092993170948 63.546 21 Cu 0.17537565018057 0.48043302732828 0.28907006829052 63.546 22 Cu 0.23043302732828 0.44136295903777 0.80505737714772 63.546 23 Cu 0.11369441810995 0.82462434981943 0.30505737714772 63.546 24 Cu 0.55863704096223 0.36369441810995 0.78907006829052 63.546 25 Cu 0.57462434981943 0.76956697267172 0.21092993170948 63.546 26 Cu 0.51956697267172 0.80863704096223 0.69494262285228 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.048780040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.048780040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.354429860000000 Atomic positions (fractional): 1 Si 0.50000000000000 0.00000000000000 0.37500000000000 28.085 > 1 2 Si 0.50000000000000 0.00000000000000 0.87500000000000 28.085 > 1 3 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 3 4 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 3 5 Si 0.00000000000000 0.50000000000000 0.12500000000000 28.085 > 1 6 Si 0.00000000000000 0.50000000000000 0.62500000000000 28.085 > 1 7 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 3 8 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 3 9 P 0.58736028268545 0.38270774814957 0.12645766070430 30.974 > 9 10 P 0.58736028268545 0.38270774814957 0.62645766070430 30.974 > 9 11 P 0.61729225185043 0.08736028268545 0.25145766070430 30.974 > 11 12 P 0.61729225185043 0.08736028268545 0.75145766070430 30.974 > 11 13 P 0.11729225185043 0.08736028268545 0.12354233929570 30.974 > 13 14 P 0.11729225185043 0.08736028268545 0.62354233929570 30.974 > 13 15 P 0.58736028268545 0.88270774814957 0.49854233929570 30.974 > 15 16 P 0.58736028268545 0.88270774814957 0.99854233929570 30.974 > 15 17 P 0.41263971731455 0.11729225185043 0.49854233929570 30.974 > 17 18 P 0.41263971731455 0.11729225185043 0.99854233929570 30.974 > 17 19 P 0.88270774814957 0.91263971731455 0.12354233929570 30.974 > 19 20 P 0.88270774814957 0.91263971731455 0.62354233929570 30.974 > 19 21 P 0.38270774814957 0.91263971731455 0.25145766070430 30.974 > 21 22 P 0.38270774814957 0.91263971731455 0.75145766070430 30.974 > 21 23 P 0.41263971731455 0.61729225185043 0.12645766070430 30.974 > 23 24 P 0.41263971731455 0.61729225185043 0.62645766070430 30.974 > 23 25 P 0.27103185465199 0.15232083280757 0.38502439514080 30.974 > 25 26 P 0.27103185465199 0.15232083280757 0.88502439514080 30.974 > 25 27 P 0.65232083280757 0.72896814534801 0.26002439514080 30.974 > 27 28 P 0.65232083280757 0.72896814534801 0.76002439514080 30.974 > 27 29 P 0.34767916719243 0.27103185465199 0.26002439514080 30.974 > 29 30 P 0.34767916719243 0.27103185465199 0.76002439514080 30.974 > 29 31 P 0.72896814534801 0.84767916719243 0.38502439514080 30.974 > 31 32 P 0.72896814534801 0.84767916719243 0.88502439514080 30.974 > 31 33 P 0.22896814534801 0.84767916719243 0.48997560485920 30.974 > 33 34 P 0.22896814534801 0.84767916719243 0.98997560485920 30.974 > 33 35 P 0.34767916719243 0.77103185465199 0.36497560485920 30.974 > 35 36 P 0.34767916719243 0.77103185465199 0.86497560485920 30.974 > 35 37 P 0.65232083280757 0.22896814534801 0.36497560485920 30.974 > 37 38 P 0.65232083280757 0.22896814534801 0.86497560485920 30.974 > 37 39 P 0.77103185465199 0.15232083280757 0.48997560485920 30.974 > 39 40 P 0.77103185465199 0.15232083280757 0.98997560485920 30.974 > 39 41 P 0.08736028268545 0.88270774814957 0.37645766070430 30.974 > 9 42 P 0.08736028268545 0.88270774814957 0.87645766070430 30.974 > 9 43 P 0.11729225185043 0.58736028268545 0.00145766070430 30.974 > 11 44 P 0.11729225185043 0.58736028268545 0.50145766070430 30.974 > 11 45 P 0.61729225185043 0.58736028268545 0.37354233929570 30.974 > 13 46 P 0.61729225185043 0.58736028268545 0.87354233929570 30.974 > 13 47 P 0.08736028268545 0.38270774814957 0.24854233929570 30.974 > 15 48 P 0.08736028268545 0.38270774814957 0.74854233929570 30.974 > 15 49 P 0.91263971731455 0.61729225185043 0.24854233929570 30.974 > 17 50 P 0.91263971731455 0.61729225185043 0.74854233929570 30.974 > 17 51 P 0.38270774814957 0.41263971731455 0.37354233929570 30.974 > 19 52 P 0.38270774814957 0.41263971731455 0.87354233929570 30.974 > 19 53 P 0.88270774814957 0.41263971731455 0.00145766070430 30.974 > 21 54 P 0.88270774814957 0.41263971731455 0.50145766070430 30.974 > 21 55 P 0.91263971731455 0.11729225185043 0.37645766070430 30.974 > 23 56 P 0.91263971731455 0.11729225185043 0.87645766070430 30.974 > 23 57 P 0.77103185465199 0.65232083280757 0.13502439514080 30.974 > 25 58 P 0.77103185465199 0.65232083280757 0.63502439514080 30.974 > 25 59 P 0.15232083280757 0.22896814534801 0.01002439514080 30.974 > 27 60 P 0.15232083280757 0.22896814534801 0.51002439514080 30.974 > 27 61 P 0.84767916719243 0.77103185465199 0.01002439514080 30.974 > 29 62 P 0.84767916719243 0.77103185465199 0.51002439514080 30.974 > 29 63 P 0.22896814534801 0.34767916719243 0.13502439514080 30.974 > 31 64 P 0.22896814534801 0.34767916719243 0.63502439514080 30.974 > 31 65 P 0.72896814534801 0.34767916719243 0.23997560485920 30.974 > 33 66 P 0.72896814534801 0.34767916719243 0.73997560485920 30.974 > 33 67 P 0.84767916719243 0.27103185465199 0.11497560485920 30.974 > 35 68 P 0.84767916719243 0.27103185465199 0.61497560485920 30.974 > 35 69 P 0.15232083280757 0.72896814534801 0.11497560485920 30.974 > 37 70 P 0.15232083280757 0.72896814534801 0.61497560485920 30.974 > 37 71 P 0.27103185465199 0.65232083280757 0.23997560485920 30.974 > 39 72 P 0.27103185465199 0.65232083280757 0.73997560485920 30.974 > 39 73 Cu 0.49200634557140 0.70293627728088 0.46668465230458 63.546 > 73 74 Cu 0.49200634557140 0.70293627728088 0.96668465230458 63.546 > 73 75 Cu 0.70293627728088 0.00799365442860 0.09168465230458 63.546 > 75 76 Cu 0.70293627728088 0.00799365442860 0.59168465230458 63.546 > 75 77 Cu 0.29706372271912 0.99200634557140 0.09168465230458 63.546 > 77 78 Cu 0.29706372271912 0.99200634557140 0.59168465230458 63.546 > 77 79 Cu 0.50799365442860 0.29706372271912 0.46668465230458 63.546 > 79 80 Cu 0.50799365442860 0.29706372271912 0.96668465230458 63.546 > 79 81 Cu 0.50799365442860 0.79706372271912 0.15831534769542 63.546 > 81 82 Cu 0.50799365442860 0.79706372271912 0.65831534769542 63.546 > 81 83 Cu 0.79706372271912 0.99200634557140 0.28331534769542 63.546 > 83 84 Cu 0.79706372271912 0.99200634557140 0.78331534769542 63.546 > 83 85 Cu 0.20293627728088 0.00799365442860 0.28331534769542 63.546 > 85 86 Cu 0.20293627728088 0.00799365442860 0.78331534769542 63.546 > 85 87 Cu 0.49200634557140 0.20293627728088 0.15831534769542 63.546 > 87 88 Cu 0.49200634557140 0.20293627728088 0.65831534769542 63.546 > 87 89 Cu 0.99200634557140 0.20293627728088 0.21668465230458 63.546 > 73 90 Cu 0.99200634557140 0.20293627728088 0.71668465230458 63.546 > 73 91 Cu 0.20293627728088 0.50799365442860 0.34168465230458 63.546 > 75 92 Cu 0.20293627728088 0.50799365442860 0.84168465230458 63.546 > 75 93 Cu 0.79706372271912 0.49200634557140 0.34168465230458 63.546 > 77 94 Cu 0.79706372271912 0.49200634557140 0.84168465230458 63.546 > 77 95 Cu 0.00799365442860 0.79706372271912 0.21668465230458 63.546 > 79 96 Cu 0.00799365442860 0.79706372271912 0.71668465230458 63.546 > 79 97 Cu 0.00799365442860 0.29706372271912 0.40831534769542 63.546 > 81 98 Cu 0.00799365442860 0.29706372271912 0.90831534769542 63.546 > 81 99 Cu 0.29706372271912 0.49200634557140 0.03331534769542 63.546 > 83 100 Cu 0.29706372271912 0.49200634557140 0.53331534769542 63.546 > 83 101 Cu 0.70293627728088 0.50799365442860 0.03331534769542 63.546 > 85 102 Cu 0.70293627728088 0.50799365442860 0.53331534769542 63.546 > 85 103 Cu 0.99200634557140 0.70293627728088 0.40831534769542 63.546 > 87 104 Cu 0.99200634557140 0.70293627728088 0.90831534769542 63.546 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.8836829 0.0000005 0.0000000 -0.0000005 16.8836829 0.0000000 0.0000000 0.0000000 16.8100465 -------------------------- Born effective charges -------------------------- 1 Si 2.2274179 -0.0001890 0.0000000 0.0001890 2.2274179 0.0000000 0.0000000 -0.0000000 1.7207873 2 Si 2.2274179 -0.0001890 0.0000000 0.0001890 2.2274179 0.0000000 0.0000000 -0.0000000 1.7207873 3 P -0.9125745 0.1631856 0.5496958 0.0903358 -1.0047854 0.1228044 0.3682858 0.1867070 -0.7480341 4 P -1.0047854 -0.0903358 -0.1228044 -0.1631856 -0.9125745 0.5496958 -0.1867070 0.3682858 -0.7480341 5 P -1.0047854 -0.0903358 0.1228044 -0.1631856 -0.9125745 -0.5496958 0.1867070 -0.3682858 -0.7480341 6 P -0.9125745 0.1631856 -0.5496958 0.0903358 -1.0047854 -0.1228044 -0.3682858 -0.1867070 -0.7480341 7 P -0.9125745 0.1631856 0.5496958 0.0903358 -1.0047854 0.1228044 0.3682858 0.1867070 -0.7480341 8 P -1.0047854 -0.0903358 -0.1228044 -0.1631856 -0.9125745 0.5496958 -0.1867070 0.3682858 -0.7480341 9 P -1.0047854 -0.0903358 0.1228044 -0.1631856 -0.9125745 -0.5496958 0.1867070 -0.3682858 -0.7480341 10 P -0.9125745 0.1631856 -0.5496958 0.0903358 -1.0047854 -0.1228044 -0.3682858 -0.1867070 -0.7480341 11 P 0.1609948 0.0708759 0.0790954 0.1331314 0.4611297 -0.4475512 0.0912805 -0.4634446 0.4696758 12 P 0.4611297 -0.1331314 -0.4475512 -0.0708759 0.1609948 -0.0790954 -0.4634446 -0.0912805 0.4696758 13 P 0.4611297 -0.1331314 0.4475512 -0.0708759 0.1609948 0.0790954 0.4634446 0.0912805 0.4696758 14 P 0.1609948 0.0708759 -0.0790954 0.1331314 0.4611297 0.4475512 -0.0912805 0.4634446 0.4696758 15 P 0.1609948 0.0708759 0.0790954 0.1331314 0.4611297 -0.4475512 0.0912805 -0.4634446 0.4696758 16 P 0.4611297 -0.1331314 -0.4475512 -0.0708759 0.1609948 -0.0790954 -0.4634446 -0.0912805 0.4696758 17 P 0.4611297 -0.1331314 0.4475512 -0.0708759 0.1609948 0.0790954 0.4634446 0.0912805 0.4696758 18 P 0.1609948 0.0708759 -0.0790954 0.1331314 0.4611297 0.4475512 -0.0912805 0.4634446 0.4696758 19 Cu -0.0555141 0.1681688 -0.1571409 0.1786686 0.2370406 0.0671656 -0.0928516 0.1515962 -0.1518385 20 Cu 0.2370406 -0.1786686 0.0671656 -0.1681688 -0.0555141 0.1571409 0.1515962 0.0928516 -0.1518385 21 Cu 0.2370406 -0.1786686 -0.0671656 -0.1681688 -0.0555141 -0.1571409 -0.1515962 -0.0928516 -0.1518385 22 Cu -0.0555141 0.1681688 0.1571409 0.1786686 0.2370406 -0.0671656 0.0928516 -0.1515962 -0.1518385 23 Cu -0.0555141 0.1681688 -0.1571409 0.1786686 0.2370406 0.0671656 -0.0928516 0.1515962 -0.1518385 24 Cu 0.2370406 -0.1786686 0.0671656 -0.1681688 -0.0555141 0.1571409 0.1515962 0.0928516 -0.1518385 25 Cu 0.2370406 -0.1786686 -0.0671656 -0.1681688 -0.0555141 -0.1571409 -0.1515962 -0.0928516 -0.1518385 26 Cu -0.0555141 0.1681688 0.1571409 0.1786686 0.2370406 -0.0671656 0.0928516 -0.1515962 -0.1518385 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzy) -0.00000001 (xzy) -0.00000001 (xyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 72 ] Grid generation matrix: [ 0 4 4 ] [ -4 0 -4 ] [ -9 -9 0 ] 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: 0.56, Number of G-points: 287, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 50 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 2.198 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 -0.000 0.000) 0.000 2.615 ( 0.000 -0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 -0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 -0.000 0.000) 0.000 3.316 ( 0.000 0.000 -0.000) 0.000 3.316 ( 0.000 -0.000 -0.000) 0.000 3.395 ( 0.000 -0.000 0.000) 0.000 3.439 ( 0.000 -0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 -0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.437 ( -0.000 0.000 0.000) 0.000 4.639 ( 0.000 -0.000 0.000) 0.000 4.679 ( -0.000 -0.000 0.000) 0.000 4.679 ( 0.000 0.000 -0.000) 0.000 4.785 ( -0.000 0.000 -0.000) 0.000 4.883 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 -0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.879 ( -0.000 0.000 -0.000) 0.000 6.040 ( 0.000 0.000 -0.000) 0.000 6.765 ( 0.000 0.000 0.000) 0.000 7.020 ( -0.000 0.000 -0.000) 0.000 7.118 ( -0.000 0.000 -0.000) 0.000 7.153 ( 0.000 0.000 -0.000) 0.000 7.153 ( 0.000 0.000 -0.000) 0.000 7.204 ( 0.000 0.000 -0.000) 0.000 7.204 ( 0.000 0.000 -0.000) 0.000 8.015 ( 0.000 0.000 0.000) 0.000 8.015 ( 0.000 0.000 -0.000) 0.000 8.151 ( 0.000 0.000 -0.000) 0.000 8.352 ( 0.000 0.000 -0.000) 0.000 8.416 ( 0.000 0.000 -0.000) 0.000 8.520 ( 0.000 -0.000 0.000) 0.000 8.520 ( 0.000 -0.000 0.000) 0.000 8.588 ( 0.000 0.000 0.000) 0.000 8.900 ( 0.000 0.000 0.000) 0.000 8.900 ( 0.000 0.000 -0.000) 0.000 8.913 ( -0.000 0.000 0.000) 0.000 8.913 ( 0.000 0.000 0.000) 0.000 9.381 ( 0.000 0.000 -0.000) 0.000 9.662 ( 0.000 0.000 0.000) 0.000 11.189 ( 0.000 0.000 0.000) 0.000 11.195 ( 0.000 0.000 0.000) 0.000 11.680 ( 0.000 0.000 0.000) 0.000 11.899 ( 0.000 0.000 0.000) 0.000 12.894 ( -0.000 0.000 0.000) 0.000 12.894 ( 0.000 0.000 -0.000) 0.000 13.056 ( 0.000 -0.000 -0.000) 0.000 13.056 ( -0.000 0.000 0.000) 0.000 13.595 ( 0.000 0.000 0.000) 0.000 13.820 ( 0.000 -0.000 0.000) 0.000 13.913 ( 0.000 0.000 0.000) 0.000 13.932 ( 0.000 0.000 0.000) 0.000 13.932 ( 0.000 0.000 0.000) 0.000 13.979 ( 0.000 0.000 0.000) 0.000 13.979 ( 0.000 0.000 0.000) 0.000 13.999 ( 0.000 -0.000 0.000) 0.000 14.085 ( 0.000 0.000 0.000) 0.000 14.143 ( -0.000 0.000 0.000) 0.000 14.470 ( 0.000 0.000 0.000) 0.000 14.470 ( 0.000 0.000 -0.000) 0.000 14.510 ( 0.000 -0.000 -0.000) 0.000 14.510 ( 0.000 0.000 -0.000) 0.000 15.232 ( 0.000 0.000 0.000) 0.000 15.254 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 25.537 15.629 0.000) 29.941 1.141 ( 26.023 26.213 0.000) 36.937 1.715 ( 30.317 33.833 0.000) 45.429 2.119 ( -5.448 -5.503 -0.000) 7.744 2.524 ( -6.839 -3.356 -0.000) 7.618 2.571 ( 0.454 -4.027 -0.000) 4.052 2.686 ( -5.792 1.083 -0.000) 5.892 2.726 ( 4.876 6.511 0.000) 8.134 2.897 ( -10.306 -7.853 -0.000) 12.957 2.965 ( 9.536 3.440 0.000) 10.137 3.147 ( 0.075 2.220 0.000) 2.221 3.212 ( 6.470 3.722 0.000) 7.464 3.303 ( 0.399 -0.249 0.000) 0.470 3.353 ( 2.450 1.259 0.000) 2.755 3.360 ( -0.867 -1.609 -0.000) 1.828 3.405 ( -1.936 0.276 -0.000) 1.955 3.595 ( 1.709 -5.402 -0.000) 5.666 3.674 ( -1.724 5.215 0.000) 5.492 3.743 ( -1.894 -3.087 -0.000) 3.622 3.867 ( -0.585 -1.470 -0.000) 1.582 4.421 ( -4.513 5.013 -0.000) 6.745 4.456 ( 5.202 0.026 0.000) 5.202 4.520 ( -0.588 -4.656 -0.000) 4.693 4.638 ( -3.613 -2.013 -0.000) 4.136 4.807 ( 3.197 2.713 0.000) 4.193 4.866 ( 3.776 3.035 0.000) 4.845 4.924 ( 1.315 1.165 0.000) 1.757 5.122 ( 0.174 -5.126 -0.000) 5.129 5.132 ( -6.353 0.669 -0.000) 6.388 5.153 ( 1.108 2.357 0.000) 2.605 5.312 ( -4.405 -4.547 -0.000) 6.331 5.654 ( -9.765 -13.498 -0.000) 16.660 6.048 ( 2.388 4.120 0.000) 4.762 6.702 ( -10.682 -11.339 -0.000) 15.578 6.783 ( 2.418 0.449 0.000) 2.460 7.019 ( -4.944 -1.424 -0.000) 5.145 7.195 ( -0.738 4.096 0.000) 4.162 7.256 ( 4.925 -3.006 0.000) 5.770 7.281 ( 5.828 1.773 0.000) 6.092 7.293 ( -1.011 4.576 0.000) 4.686 8.059 ( -0.545 3.656 0.000) 3.697 8.172 ( 1.252 0.478 0.000) 1.341 8.177 ( 7.965 4.280 0.000) 9.042 8.285 ( -2.566 -2.049 -0.000) 3.284 8.384 ( -1.300 -1.902 -0.000) 2.304 8.506 ( -0.545 -1.408 -0.000) 1.510 8.562 ( 0.894 2.848 0.000) 2.985 8.595 ( 0.504 0.634 0.000) 0.810 8.847 ( -4.209 -1.233 -0.000) 4.386 8.876 ( -0.689 -4.403 -0.000) 4.457 8.877 ( 0.538 -2.723 -0.000) 2.776 8.884 ( -2.470 1.121 -0.000) 2.712 9.440 ( 2.271 2.452 0.000) 3.342 9.634 ( -1.390 -1.508 -0.000) 2.051 11.201 ( 0.509 0.574 0.000) 0.767 11.211 ( 0.617 0.485 0.000) 0.785 11.703 ( 1.060 1.162 0.000) 1.573 11.856 ( -1.835 -1.906 -0.000) 2.646 12.918 ( 1.217 1.042 0.000) 1.602 12.961 ( 1.958 2.280 0.000) 3.005 13.034 ( -1.245 -0.788 -0.000) 1.473 13.063 ( 0.416 -0.162 0.000) 0.446 13.597 ( 0.356 0.035 0.000) 0.357 13.733 ( -2.943 -3.021 -0.000) 4.218 13.884 ( -1.360 1.183 -0.000) 1.802 13.932 ( 1.869 -1.794 0.000) 2.591 13.933 ( -1.068 -1.305 -0.000) 1.687 13.967 ( -1.949 0.074 -0.000) 1.950 14.029 ( 1.694 2.850 0.000) 3.315 14.070 ( 2.204 0.140 0.000) 2.209 14.111 ( 0.562 1.500 0.000) 1.602 14.150 ( 0.469 0.223 0.000) 0.519 14.422 ( -2.867 -0.494 -0.000) 2.909 14.486 ( 1.724 -0.417 0.000) 1.774 14.492 ( 0.255 -4.584 -0.000) 4.591 14.521 ( -2.870 1.680 -0.000) 3.325 15.279 ( 1.716 1.808 0.000) 2.493 15.296 ( 1.523 1.441 0.000) 2.096 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -18.075 -12.373 -0.000) 21.904 1.662 ( 18.075 12.373 0.000) 21.904 2.123 ( -18.864 -21.060 -0.000) 28.273 2.123 ( 18.864 21.060 0.000) 28.273 2.341 ( -3.635 -5.919 -0.000) 6.946 2.341 ( 3.635 5.919 0.000) 6.946 2.611 ( 4.535 -2.562 0.000) 5.209 2.611 ( -4.535 2.562 -0.000) 5.209 3.175 ( -1.978 -0.024 -0.000) 1.978 3.175 ( 1.978 0.024 0.000) 1.978 3.308 ( 0.076 -0.147 -0.000) 0.165 3.308 ( -0.076 0.147 0.000) 0.165 3.377 ( -2.543 0.369 -0.000) 2.570 3.377 ( 2.543 -0.369 0.000) 2.570 3.425 ( -0.173 -4.191 -0.000) 4.194 3.425 ( 0.173 4.191 0.000) 4.194 3.485 ( -5.992 -7.231 -0.000) 9.391 3.485 ( 5.992 7.231 0.000) 9.391 3.753 ( 0.272 -6.080 -0.000) 6.086 3.753 ( -0.272 6.080 0.000) 6.086 4.445 ( 3.999 -6.471 -0.000) 7.607 4.445 ( -3.999 6.471 0.000) 7.607 4.578 ( -1.481 0.422 -0.000) 1.540 4.578 ( 1.481 -0.422 0.000) 1.540 4.934 ( -5.966 -1.969 -0.000) 6.282 4.934 ( 5.966 1.969 0.000) 6.282 4.997 ( 1.046 -1.179 0.000) 1.576 4.997 ( -1.046 1.179 -0.000) 1.576 5.042 ( -7.067 2.095 -0.000) 7.371 5.042 ( 7.067 -2.095 0.000) 7.371 5.283 ( -3.584 -4.497 -0.000) 5.750 5.283 ( 3.584 4.497 0.000) 5.750 6.284 ( -8.015 -8.196 -0.000) 11.464 6.284 ( 8.015 8.196 0.000) 11.464 6.884 ( -5.024 -1.225 -0.000) 5.171 6.884 ( 5.024 1.225 0.000) 5.171 7.256 ( 2.919 -4.757 -0.000) 5.581 7.256 ( -2.919 4.757 0.000) 5.581 7.348 ( 2.619 -3.645 -0.000) 4.488 7.348 ( -2.619 3.645 0.000) 4.488 8.140 ( -0.232 -3.897 -0.000) 3.904 8.140 ( 0.232 3.897 0.000) 3.904 8.290 ( -1.445 -2.619 -0.000) 2.992 8.290 ( 1.445 2.619 0.000) 2.992 8.413 ( -5.144 -2.550 -0.000) 5.741 8.413 ( 5.144 2.550 0.000) 5.741 8.634 ( 0.966 -0.725 0.000) 1.208 8.634 ( -0.966 0.725 -0.000) 1.208 8.764 ( 0.808 -2.723 -0.000) 2.840 8.764 ( -0.808 2.723 0.000) 2.840 8.861 ( 2.304 -1.735 0.000) 2.884 8.861 ( -2.304 1.735 -0.000) 2.884 9.546 ( -2.373 -2.739 -0.000) 3.624 9.546 ( 2.373 2.739 0.000) 3.624 11.221 ( -0.102 -0.327 -0.000) 0.343 11.221 ( 0.102 0.327 0.000) 0.343 11.769 ( -1.922 -2.128 -0.000) 2.868 11.769 ( 1.922 2.128 0.000) 2.868 12.978 ( -1.823 -1.310 -0.000) 2.245 12.978 ( 1.823 1.310 0.000) 2.245 13.042 ( -0.901 -1.782 -0.000) 1.997 13.042 ( 0.901 1.782 0.000) 1.997 13.630 ( -1.769 -1.545 -0.000) 2.349 13.630 ( 1.769 1.545 0.000) 2.349 13.896 ( 0.691 -1.922 -0.000) 2.042 13.896 ( -0.691 1.922 0.000) 2.042 13.939 ( 2.529 -1.777 0.000) 3.091 13.939 ( -2.529 1.777 -0.000) 3.091 14.086 ( 0.294 -1.160 -0.000) 1.197 14.086 ( -0.294 1.160 0.000) 1.197 14.154 ( -0.134 -1.019 -0.000) 1.028 14.154 ( 0.134 1.019 0.000) 1.028 14.399 ( 0.759 -3.088 -0.000) 3.180 14.399 ( -0.759 3.088 0.000) 3.180 14.510 ( 1.929 -1.132 0.000) 2.237 14.510 ( -1.929 1.132 -0.000) 2.237 15.329 ( -0.128 -0.346 -0.000) 0.369 15.329 ( 0.128 0.346 0.000) 0.369 ======================= Grid point 5 (4/50) ======================= q-point: ( 0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 1.930 4.718 29.621) 30.057 1.595 ( -3.083 14.988 27.753) 31.692 2.122 ( 0.220 0.591 -0.507) 0.809 2.412 ( -0.253 -6.757 -8.511) 10.870 2.544 ( -0.032 1.521 -1.565) 2.182 2.560 ( 0.199 2.612 0.726) 2.719 2.727 ( 1.170 15.292 34.124) 37.412 2.781 ( 2.086 -1.805 4.755) 5.497 2.969 ( 1.115 1.718 2.810) 3.477 3.064 ( -2.252 -4.683 -1.001) 5.292 3.128 ( -2.425 5.006 2.323) 6.029 3.178 ( 0.884 -0.454 1.396) 1.713 3.302 ( -0.374 -3.176 -1.348) 3.470 3.325 ( 1.023 0.514 -0.198) 1.162 3.345 ( 0.423 1.374 -1.880) 2.367 3.395 ( -1.076 -0.506 -0.528) 1.301 3.479 ( -2.300 0.043 -1.395) 2.691 3.506 ( 1.537 1.536 -3.993) 4.546 3.669 ( 1.237 4.311 -4.456) 6.322 3.703 ( -0.515 4.270 -5.854) 7.264 4.294 ( -0.982 -2.889 -1.473) 3.388 4.366 ( 2.931 -1.960 -2.455) 4.296 4.531 ( -0.879 4.931 -4.692) 6.863 4.653 ( -0.725 -3.202 -0.473) 3.317 4.710 ( 0.138 1.171 0.291) 1.215 4.917 ( -0.977 1.932 -1.110) 2.433 4.928 ( 0.643 3.363 1.904) 3.918 5.110 ( 0.864 -4.322 0.348) 4.421 5.183 ( -0.838 -0.236 -0.149) 0.883 5.226 ( -0.598 0.326 2.420) 2.514 5.304 ( 0.849 -2.434 -2.197) 3.387 6.048 ( -1.500 -1.483 7.366) 7.662 6.096 ( 1.544 -8.074 5.185) 9.719 6.787 ( 1.397 -5.624 -1.727) 6.047 6.853 ( -5.172 -4.855 -3.151) 7.762 6.920 ( 3.782 -9.634 -0.155) 10.351 7.098 ( 0.706 6.586 -1.760) 6.853 7.237 ( -1.314 5.889 5.129) 7.920 7.392 ( -0.155 1.246 2.951) 3.207 7.431 ( 0.624 3.311 4.231) 5.409 7.990 ( 1.502 0.060 -1.501) 2.124 8.036 ( -1.500 3.619 -2.306) 4.546 8.165 ( 0.169 -0.307 -2.733) 2.755 8.187 ( -0.135 1.359 -2.462) 2.815 8.373 ( -1.550 -1.037 -5.355) 5.670 8.385 ( 1.336 0.100 -5.077) 5.251 8.520 ( 0.184 0.243 2.853) 2.870 8.735 ( -0.792 -3.283 2.977) 4.502 8.781 ( 1.532 -2.433 -1.535) 3.259 8.833 ( -0.746 1.519 1.315) 2.143 9.083 ( -0.108 -2.513 6.378) 6.856 9.098 ( 0.101 -1.093 5.665) 5.770 9.380 ( 0.047 2.692 -1.564) 3.113 9.596 ( -0.027 -0.416 -2.922) 2.951 11.214 ( -0.199 -0.358 0.285) 0.499 11.244 ( 0.194 0.720 1.844) 1.989 11.828 ( 0.020 0.475 6.273) 6.291 11.990 ( -0.024 -2.023 5.354) 5.724 12.651 ( 0.039 0.627 -8.281) 8.305 12.662 ( -0.034 1.711 -8.266) 8.441 13.277 ( -0.082 -0.065 6.210) 6.211 13.296 ( 0.099 1.705 6.643) 6.859 13.586 ( -0.048 0.149 -0.622) 0.641 13.787 ( -0.167 -3.652 -0.070) 3.657 13.834 ( 0.349 -1.415 -1.377) 2.005 13.889 ( -0.894 -0.166 -0.814) 1.220 13.904 ( 1.287 1.166 -2.761) 3.262 13.955 ( -0.820 -0.218 -0.183) 0.868 14.003 ( 0.573 0.128 -0.178) 0.613 14.046 ( -0.508 2.229 -0.361) 2.315 14.094 ( 0.219 1.123 0.105) 1.149 14.182 ( -0.091 -0.243 1.905) 1.922 14.400 ( 0.883 -1.151 -1.005) 1.764 14.432 ( -0.771 1.598 -0.521) 1.849 14.576 ( -0.400 -2.517 2.523) 3.586 14.603 ( 0.374 -0.273 2.339) 2.384 15.238 ( 0.005 1.987 -1.833) 2.703 15.284 ( -0.006 0.673 -0.433) 0.800 ======================= Grid point 6 (5/50) ======================= q-point: ( 0.24 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 8.099 9.243 12.166) 17.293 1.854 ( -0.340 14.729 16.292) 21.966 2.087 ( -5.872 -2.469 1.884) 6.642 2.168 ( -6.792 -6.262 -3.195) 9.775 2.533 ( -1.810 2.099 0.986) 2.941 2.656 ( -0.926 3.444 3.378) 4.912 2.793 ( -6.295 1.914 4.298) 7.859 2.854 ( -1.791 -4.424 5.790) 7.504 3.049 ( 8.846 5.572 -1.738) 10.598 3.168 ( 1.446 -1.900 -2.381) 3.372 3.188 ( 0.289 -3.838 -0.016) 3.849 3.206 ( -0.481 3.961 -0.039) 3.991 3.256 ( 2.491 3.689 2.079) 4.913 3.341 ( -1.121 0.184 -1.660) 2.012 3.371 ( 1.550 0.275 0.752) 1.744 3.414 ( 0.756 1.766 -2.388) 3.065 3.441 ( 0.819 -0.022 -3.354) 3.452 3.567 ( 0.896 2.668 1.439) 3.161 3.730 ( 2.425 0.442 -3.438) 4.231 3.821 ( 0.186 1.295 0.886) 1.580 4.365 ( 3.353 5.933 -1.647) 7.012 4.453 ( 3.731 4.978 -0.207) 6.225 4.520 ( -3.508 -3.054 -2.260) 5.171 4.587 ( -3.400 -5.630 -0.470) 6.594 4.742 ( 5.888 5.253 3.292) 8.550 4.900 ( -1.526 2.170 -1.132) 2.884 5.018 ( -1.721 -0.640 3.321) 3.795 5.064 ( 2.293 0.982 0.169) 2.500 5.134 ( -2.912 -0.306 1.723) 3.397 5.201 ( -2.144 -2.403 -0.137) 3.224 5.303 ( 2.320 2.041 2.003) 3.682 5.631 ( -12.946 -11.604 9.442) 19.784 6.203 ( 9.847 0.456 4.368) 10.782 6.502 ( -5.317 -12.565 2.066) 13.799 6.746 ( 4.525 -4.497 -2.385) 6.810 6.863 ( 2.789 -4.322 -2.743) 5.829 7.215 ( -2.197 6.069 0.873) 6.513 7.353 ( -5.974 4.728 -0.056) 7.619 7.393 ( 3.081 1.650 5.373) 6.409 7.501 ( -1.087 2.353 4.727) 5.391 7.995 ( 1.134 -2.624 -5.574) 6.264 8.079 ( -1.060 0.944 -5.324) 5.510 8.197 ( -0.159 1.859 -2.893) 3.442 8.214 ( 0.581 1.639 -3.330) 3.756 8.332 ( 1.025 0.402 -0.892) 1.417 8.409 ( 0.181 -0.449 -2.132) 2.186 8.560 ( 2.103 1.415 -0.911) 2.694 8.630 ( -1.535 -3.437 0.748) 3.838 8.753 ( 1.897 -3.909 1.073) 4.475 8.839 ( -1.848 2.173 2.892) 4.062 9.026 ( 0.707 -2.653 6.845) 7.375 9.064 ( -0.738 -0.710 5.464) 5.559 9.467 ( 1.620 3.363 -1.620) 4.069 9.557 ( -1.899 -1.649 -1.914) 3.160 11.205 ( 1.099 -1.062 -0.080) 1.530 11.262 ( -0.844 1.267 1.132) 1.897 11.858 ( 1.244 1.241 5.868) 6.126 11.923 ( -1.297 -2.491 5.484) 6.162 12.671 ( 0.599 0.182 -8.319) 8.343 12.701 ( -0.515 1.886 -8.442) 8.665 13.282 ( 0.838 -0.439 6.111) 6.184 13.333 ( -1.029 2.237 7.173) 7.584 13.602 ( 1.340 0.657 -0.221) 1.509 13.682 ( -1.886 -3.010 0.239) 3.561 13.837 ( 2.120 -1.628 -0.803) 2.791 13.856 ( 1.162 -2.477 -0.695) 2.823 13.914 ( -1.653 0.855 -1.997) 2.730 13.946 ( -1.681 1.560 -1.751) 2.886 14.029 ( 1.696 -0.423 -1.072) 2.051 14.081 ( -0.007 1.520 -0.068) 1.521 14.125 ( 0.203 0.400 -0.293) 0.536 14.176 ( -1.620 1.794 0.746) 2.530 14.399 ( 1.364 -2.330 0.210) 2.708 14.438 ( -1.007 1.156 0.910) 1.783 14.526 ( 1.100 -1.530 2.382) 3.037 14.587 ( -0.809 -0.493 1.978) 2.194 15.285 ( 0.343 1.240 -2.109) 2.470 15.308 ( -0.523 1.647 -1.205) 2.106 ======================= Grid point 7 (6/50) ======================= q-point: ( 0.24 -0.01 -0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -12.311 -7.406 10.288) 17.670 1.945 ( -12.370 -0.368 15.900) 20.149 2.049 ( 4.232 5.400 -0.983) 6.930 2.175 ( 5.591 8.780 1.650) 10.539 2.559 ( -2.046 2.686 2.885) 4.441 2.603 ( -5.043 2.535 -0.473) 5.664 2.722 ( -0.677 -2.888 6.194) 6.867 2.862 ( 4.311 2.679 4.454) 6.753 3.083 ( -4.171 -2.999 -0.921) 5.219 3.150 ( 2.204 -2.598 -2.269) 4.094 3.193 ( -3.231 -2.673 2.548) 4.907 3.223 ( -1.861 0.138 -0.573) 1.952 3.285 ( 0.704 0.352 -0.596) 0.987 3.335 ( -0.299 -1.313 -2.610) 2.937 3.374 ( -3.475 1.622 -0.845) 3.927 3.451 ( -2.282 0.306 -0.638) 2.390 3.479 ( 0.253 -2.147 1.158) 2.452 3.512 ( 1.021 -0.678 -1.236) 1.740 3.733 ( -1.951 -2.826 -3.054) 4.595 3.825 ( -0.876 0.174 1.026) 1.360 4.316 ( -4.379 -2.263 -5.455) 7.352 4.360 ( -1.832 -5.180 3.826) 6.695 4.560 ( 3.503 4.471 -4.121) 7.017 4.693 ( -2.125 0.764 1.296) 2.604 4.712 ( -3.791 -4.814 0.689) 6.166 4.932 ( -0.860 2.711 0.515) 2.891 4.992 ( 0.448 -0.100 1.339) 1.415 5.025 ( 0.373 0.293 2.134) 2.186 5.154 ( 1.659 0.465 2.751) 3.246 5.204 ( 1.341 3.344 -1.085) 3.763 5.306 ( -3.867 -3.612 2.746) 5.961 5.640 ( 11.855 13.924 8.131) 20.014 6.194 ( -0.598 -10.233 5.252) 11.518 6.506 ( 12.507 5.520 0.610) 13.684 6.758 ( 6.599 -5.501 -2.842) 9.050 6.854 ( 2.183 -1.780 -0.555) 2.871 7.207 ( -5.915 1.503 -0.091) 6.104 7.360 ( -3.907 6.653 -0.460) 7.729 7.397 ( -2.086 -2.837 6.279) 7.199 7.498 ( -2.801 0.721 4.240) 5.132 7.982 ( 1.930 -2.137 -3.613) 4.620 8.063 ( 0.175 1.101 -6.498) 6.593 8.202 ( -2.016 -0.186 -2.486) 3.206 8.238 ( -1.941 0.842 -4.902) 5.339 8.365 ( -1.928 -0.105 -0.540) 2.005 8.387 ( 1.869 -0.786 -2.052) 2.885 8.537 ( -0.142 -2.397 -0.275) 2.417 8.656 ( 2.370 2.393 -0.083) 3.369 8.724 ( 3.127 -2.895 2.012) 4.712 8.852 ( -1.350 1.728 2.300) 3.178 9.026 ( 2.747 -0.712 7.186) 7.726 9.063 ( 0.633 0.741 5.185) 5.276 9.463 ( -3.168 -1.637 -1.628) 3.920 9.560 ( 1.443 1.890 -1.931) 3.063 11.211 ( 1.356 -1.094 0.009) 1.742 11.257 ( -1.561 0.851 1.020) 2.050 11.856 ( -1.116 -1.243 5.874) 6.107 11.925 ( 2.369 1.299 5.503) 6.130 12.670 ( -0.218 -0.603 -8.387) 8.412 12.701 ( -1.850 0.510 -8.374) 8.591 13.284 ( 0.525 -0.845 6.127) 6.207 13.331 ( -2.315 0.998 7.154) 7.586 13.606 ( -0.778 -1.282 -0.309) 1.531 13.682 ( 3.161 1.987 0.305) 3.746 13.828 ( 1.672 -2.184 -0.726) 2.845 13.867 ( 2.734 -1.278 -0.347) 3.038 13.903 ( -1.301 1.118 -2.772) 3.260 13.949 ( -1.421 2.129 -1.167) 2.813 14.032 ( 0.116 -1.445 -1.161) 1.857 14.093 ( -0.584 -0.395 -0.302) 0.767 14.114 ( -1.258 0.264 -0.256) 1.311 14.182 ( -1.688 1.702 0.886) 2.556 14.372 ( 1.465 -1.609 0.567) 2.249 14.457 ( 0.052 0.768 0.590) 0.970 14.544 ( 1.457 -0.859 1.905) 2.547 14.571 ( 0.312 0.798 2.352) 2.503 15.285 ( -1.250 -0.343 -2.037) 2.414 15.308 ( -1.635 0.525 -1.271) 2.136 ======================= Grid point 9 (7/50) ======================= q-point: ( 0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 0.021 -2.617 -2.287) 3.475 2.184 ( -0.232 -4.771 5.065) 6.962 2.261 ( -0.868 3.561 2.982) 4.725 2.392 ( 1.753 -0.984 3.485) 4.023 2.702 ( -4.203 3.664 5.030) 7.509 2.762 ( 2.461 3.709 1.551) 4.714 2.791 ( 1.104 2.484 0.700) 2.807 2.969 ( 0.076 2.967 -2.509) 3.886 3.012 ( 0.185 1.288 2.212) 2.566 3.053 ( 2.243 -1.773 -1.440) 3.201 3.127 ( -0.865 -1.001 -2.564) 2.885 3.235 ( -0.292 -0.999 -0.830) 1.331 3.282 ( 0.446 -2.205 -1.955) 2.981 3.312 ( -2.218 -1.188 0.971) 2.697 3.341 ( 0.333 3.524 0.366) 3.558 3.402 ( 2.058 -0.239 -2.564) 3.297 3.423 ( -1.127 -1.096 0.768) 1.750 3.472 ( -0.360 -0.694 0.140) 0.794 3.595 ( -1.173 -0.120 -1.205) 1.686 3.791 ( -0.160 0.437 -1.217) 1.303 4.246 ( 2.234 -0.104 -1.134) 2.508 4.442 ( 0.029 6.786 3.528) 7.649 4.517 ( -6.069 -6.870 -3.386) 9.773 4.555 ( 4.145 -2.217 -1.621) 4.972 4.918 ( -1.328 1.165 -0.012) 1.767 5.003 ( 2.239 -0.857 0.661) 2.487 5.025 ( -0.544 1.596 -0.429) 1.739 5.129 ( 0.378 3.141 7.283) 7.941 5.177 ( -0.038 0.256 -0.280) 0.382 5.231 ( -0.070 -0.471 -0.031) 0.477 5.469 ( 0.242 8.953 10.328) 13.670 5.958 ( 0.118 -6.422 -7.792) 10.098 6.186 ( -2.263 -0.461 0.348) 2.336 6.357 ( 2.568 -3.306 -2.428) 4.839 6.780 ( 1.084 -5.433 1.959) 5.876 6.804 ( -2.478 -2.909 2.075) 4.349 7.256 ( 0.820 4.268 -0.045) 4.346 7.415 ( -0.067 2.195 -1.181) 2.493 7.641 ( 0.433 2.927 1.734) 3.430 7.671 ( -0.611 3.353 7.175) 7.944 7.819 ( -0.506 -4.469 -2.441) 5.117 7.876 ( 0.633 -2.945 -3.959) 4.975 8.035 ( -0.184 0.299 -2.939) 2.960 8.119 ( 0.490 0.731 -1.602) 1.828 8.265 ( -0.672 0.885 -0.650) 1.287 8.370 ( -0.084 1.829 0.612) 1.930 8.521 ( 0.383 -1.339 -0.576) 1.507 8.678 ( 0.007 -1.135 -0.311) 1.177 8.756 ( -0.085 -0.782 0.940) 1.225 8.952 ( 0.015 0.715 0.953) 1.192 9.253 ( 0.463 -1.819 3.437) 3.916 9.281 ( -0.891 -1.622 4.809) 5.153 9.358 ( 0.587 2.962 -3.221) 4.415 9.466 ( -0.140 0.351 -2.632) 2.659 11.184 ( -0.092 -0.668 -0.220) 0.709 11.305 ( 0.093 0.397 0.341) 0.531 12.136 ( 0.177 0.036 8.040) 8.042 12.203 ( -0.341 -2.321 7.269) 7.638 12.330 ( 0.332 0.289 -8.121) 8.132 12.374 ( -0.173 2.183 -7.976) 8.271 13.469 ( 0.115 -0.478 3.864) 3.895 13.534 ( -0.122 0.399 -2.547) 2.581 13.546 ( -0.120 1.851 2.296) 2.952 13.685 ( 0.003 -1.686 -0.913) 1.917 13.783 ( 0.464 -0.392 -0.387) 0.720 13.812 ( -0.028 -0.166 -0.751) 0.769 13.873 ( -0.250 -1.045 0.350) 1.130 13.939 ( -0.192 0.201 -0.329) 0.431 13.992 ( 0.079 -0.072 -0.115) 0.157 14.067 ( 0.110 0.159 -0.133) 0.234 14.146 ( -0.113 1.373 0.389) 1.432 14.232 ( -0.090 0.245 0.192) 0.324 14.367 ( 0.286 -0.329 0.053) 0.439 14.491 ( -0.110 0.348 0.494) 0.615 14.593 ( -0.127 -0.603 0.776) 0.991 14.651 ( 0.096 -0.389 0.605) 0.725 15.200 ( -0.011 0.398 -1.017) 1.092 15.273 ( 0.008 0.485 -0.506) 0.701 ======================= Grid point 10 (8/50) ======================= q-point: ( 0.47 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 4.964 -4.436 2.272) 7.034 2.106 ( 1.346 -2.077 3.974) 4.682 2.310 ( -1.342 4.144 4.602) 6.337 2.367 ( -2.980 -0.287 3.073) 4.290 2.709 ( -3.091 5.689 1.005) 6.552 2.840 ( -1.524 2.827 -3.305) 4.608 2.904 ( -5.031 -2.869 -2.173) 6.185 2.929 ( 1.751 3.459 -2.041) 4.382 3.062 ( -3.008 -0.490 1.459) 3.379 3.072 ( -1.091 -0.157 -1.366) 1.755 3.159 ( 3.574 -0.693 -1.521) 3.945 3.184 ( 2.148 -1.302 -1.694) 3.029 3.225 ( -1.638 0.523 0.522) 1.796 3.307 ( 2.009 1.948 -0.643) 2.871 3.330 ( -0.451 -1.535 -0.504) 1.678 3.390 ( 2.445 0.853 -1.506) 2.995 3.445 ( -3.008 -2.097 3.333) 4.956 3.462 ( 1.201 -1.427 -1.217) 2.227 3.592 ( 0.669 -1.497 -2.630) 3.099 3.805 ( -0.672 4.657 0.031) 4.706 4.236 ( -2.263 -0.660 -1.342) 2.712 4.342 ( 3.307 -1.580 -2.101) 4.225 4.489 ( -0.777 0.309 -0.121) 0.845 4.615 ( 0.942 0.353 3.011) 3.175 4.919 ( 1.777 -1.831 -0.473) 2.596 5.003 ( -1.561 0.852 -0.492) 1.845 5.047 ( -0.987 0.100 -0.282) 1.031 5.148 ( 0.445 1.226 0.149) 1.312 5.179 ( 0.516 -1.420 0.202) 1.524 5.261 ( -1.725 1.295 1.464) 2.607 5.597 ( 3.271 -3.653 -5.344) 7.252 5.938 ( -6.066 5.235 12.597) 14.929 6.090 ( 2.225 0.083 -5.145) 5.606 6.358 ( -3.715 2.288 1.156) 4.513 6.696 ( 7.362 -8.157 9.666) 14.635 6.785 ( 6.739 -4.938 3.486) 9.052 7.320 ( -5.921 4.960 -4.236) 8.810 7.399 ( -5.845 6.075 -3.690) 9.202 7.678 ( 1.141 -1.379 -0.225) 1.804 7.730 ( 2.171 -1.279 -0.597) 2.590 7.758 ( -0.051 0.587 3.732) 3.778 7.824 ( -0.084 -1.039 0.411) 1.121 8.037 ( 0.338 -0.130 -3.245) 3.265 8.132 ( -1.985 1.594 -1.926) 3.192 8.298 ( 2.044 -0.571 -1.989) 2.909 8.352 ( 1.213 -2.268 -1.622) 3.041 8.550 ( -1.101 0.949 0.546) 1.553 8.634 ( -0.796 0.890 1.836) 2.191 8.759 ( 2.878 -2.870 1.655) 4.389 8.959 ( -1.360 1.353 0.141) 1.924 9.227 ( 0.899 -1.202 4.296) 4.551 9.265 ( 0.170 0.403 4.823) 4.843 9.417 ( -1.465 0.278 -4.033) 4.300 9.447 ( 0.278 0.620 -2.428) 2.522 11.178 ( 1.131 -1.046 0.585) 1.648 11.308 ( -1.259 1.172 -0.160) 1.727 12.151 ( -0.254 -1.111 7.520) 7.606 12.161 ( 1.407 0.087 8.264) 8.383 12.333 ( 0.104 -0.328 -8.653) 8.659 12.401 ( -1.173 1.274 -8.176) 8.357 13.466 ( 0.571 -0.653 3.872) 3.968 13.539 ( -0.265 0.393 -1.019) 1.124 13.567 ( 0.997 -0.906 -2.325) 2.687 13.660 ( -1.889 1.849 2.037) 3.337 13.796 ( 1.143 -1.311 -0.078) 1.741 13.819 ( 0.083 -1.573 -0.271) 1.598 13.835 ( 2.002 -0.466 1.463) 2.523 13.936 ( -1.440 1.535 -0.640) 2.200 13.993 ( 0.380 -0.432 -0.154) 0.596 14.072 ( 1.802 -1.877 -0.213) 2.611 14.163 ( -3.725 3.879 -1.031) 5.476 14.233 ( -1.333 1.386 -0.233) 1.937 14.386 ( 1.100 -1.473 0.762) 1.990 14.458 ( 1.870 -1.726 -0.099) 2.546 14.612 ( -0.582 1.029 1.468) 1.885 14.637 ( -0.282 -0.087 1.086) 1.126 15.204 ( 0.524 -0.513 -1.543) 1.708 15.280 ( -0.967 0.958 -1.153) 1.784 ======================= Grid point 14 (9/50) ======================= q-point: ( 0.47 -0.03 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -1.782 0.671 -5.341) 5.670 2.150 ( -0.387 2.735 -0.739) 2.860 2.331 ( 3.381 -3.517 8.054) 9.416 2.350 ( 1.279 -3.233 2.457) 4.257 2.607 ( 0.180 2.315 9.828) 10.099 2.736 ( -2.722 3.398 9.762) 10.689 2.824 ( -0.468 -1.107 -1.333) 1.794 2.945 ( -1.921 -2.284 -3.335) 4.476 3.013 ( -1.158 -1.966 3.988) 4.595 3.074 ( 4.046 1.080 0.345) 4.202 3.164 ( -0.759 0.833 -0.576) 1.265 3.217 ( -1.054 -0.877 -4.136) 4.357 3.255 ( 2.692 -0.485 -2.901) 3.987 3.301 ( -1.188 0.581 0.591) 1.449 3.335 ( 2.472 0.783 -0.883) 2.740 3.359 ( -1.762 -0.245 1.061) 2.071 3.452 ( -0.915 0.480 0.458) 1.130 3.510 ( 0.288 2.784 -2.852) 3.996 3.567 ( -1.162 1.554 -0.155) 1.946 3.821 ( 0.892 -3.258 -0.923) 3.502 4.256 ( -1.678 -2.790 -2.297) 3.984 4.314 ( 0.135 3.492 -0.069) 3.496 4.501 ( 3.494 -1.838 -0.862) 4.041 4.665 ( -0.974 -0.444 -1.959) 2.232 4.906 ( -1.776 4.415 1.516) 4.995 4.976 ( -0.458 -0.560 0.827) 1.099 5.042 ( -0.325 -1.130 5.911) 6.027 5.092 ( -1.522 1.547 7.049) 7.375 5.164 ( -0.677 0.797 -0.369) 1.109 5.269 ( 1.017 -1.008 0.627) 1.564 5.359 ( -6.969 6.773 9.192) 13.377 6.094 ( 4.394 -8.209 -1.348) 9.408 6.130 ( 3.121 2.545 -5.731) 7.004 6.418 ( 4.287 -7.052 -6.179) 10.309 6.848 ( -2.342 4.959 -4.572) 7.140 6.874 ( -4.422 3.923 -5.344) 7.969 7.197 ( 2.305 -3.771 7.440) 8.654 7.333 ( 5.040 -4.552 2.630) 7.282 7.599 ( -3.903 3.417 5.539) 7.589 7.641 ( -2.385 2.767 5.331) 6.462 7.873 ( 2.824 -2.034 -5.254) 6.302 7.915 ( 1.489 -2.121 -4.965) 5.601 8.027 ( -0.685 0.716 -2.659) 2.837 8.111 ( 1.032 -1.568 0.224) 1.890 8.273 ( -1.916 2.497 0.179) 3.153 8.321 ( -2.561 2.830 1.270) 4.023 8.563 ( 1.429 -1.877 -0.547) 2.422 8.672 ( 1.724 -1.729 -1.894) 3.090 8.781 ( -2.243 2.379 -0.630) 3.330 8.940 ( 0.934 -0.964 2.093) 2.487 9.271 ( 0.858 -0.964 1.553) 2.019 9.305 ( 1.208 -0.650 2.058) 2.474 9.337 ( -1.308 0.787 1.549) 2.175 9.446 ( -0.531 0.578 -2.971) 3.073 11.196 ( -0.652 0.760 -1.159) 1.532 11.297 ( 1.053 -1.163 0.971) 1.845 12.140 ( -0.253 0.124 8.454) 8.458 12.233 ( 1.655 -1.271 6.934) 7.241 12.328 ( -1.359 0.131 -8.683) 8.790 12.339 ( -0.313 1.291 -7.234) 7.355 13.489 ( -0.852 -0.040 3.588) 3.688 13.499 ( -0.049 0.984 3.149) 3.299 13.537 ( -1.025 1.092 -1.912) 2.429 13.702 ( 2.529 -2.491 -2.023) 4.086 13.799 ( -1.019 0.381 -0.608) 1.246 13.830 ( -0.902 0.829 -1.082) 1.634 13.865 ( -0.345 0.844 -1.387) 1.660 13.929 ( 1.591 -1.396 0.149) 2.122 13.996 ( -0.512 0.458 -0.435) 0.813 14.069 ( -2.183 2.054 0.170) 3.002 14.128 ( 2.764 -2.706 2.136) 4.419 14.226 ( 1.337 -1.227 0.634) 1.922 14.397 ( -1.278 0.770 -0.378) 1.539 14.449 ( -1.518 1.921 0.738) 2.557 14.625 ( 1.152 -1.076 0.102) 1.580 14.646 ( 0.471 -0.562 0.205) 0.762 15.193 ( -0.988 0.998 -0.451) 1.475 15.267 ( 0.536 -0.543 0.127) 0.773 ======================= Grid point 15 (10/50) ======================= q-point: (-0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -1.886 1.951 -25.006) 25.153 2.099 ( 2.344 -5.469 -18.481) 19.415 2.119 ( -0.747 -0.443 -2.944) 3.069 2.231 ( 1.102 2.407 7.955) 8.384 2.533 ( -1.007 -2.767 -1.301) 3.219 2.549 ( 1.072 -4.112 -0.247) 4.256 2.804 ( -2.069 5.492 -1.709) 6.113 2.993 ( -1.922 1.315 -0.986) 2.529 3.010 ( -0.271 2.560 2.592) 3.653 3.139 ( 2.655 -2.401 1.062) 3.734 3.193 ( 1.125 0.236 1.761) 2.103 3.236 ( 0.518 -0.464 -0.682) 0.974 3.253 ( 0.905 -0.241 -3.481) 3.605 3.308 ( -3.292 -1.739 -0.371) 3.741 3.369 ( 0.546 -0.459 -1.647) 1.795 3.394 ( 3.139 -1.363 0.212) 3.428 3.456 ( -3.239 -1.077 2.130) 4.024 3.467 ( 1.778 -0.276 1.291) 2.214 3.578 ( 0.413 -2.835 2.767) 3.983 3.742 ( -0.757 -4.517 -9.711) 10.737 4.282 ( -1.183 1.934 1.092) 2.516 4.336 ( 0.474 -0.548 0.729) 1.027 4.513 ( -0.388 -6.654 -6.005) 8.971 4.657 ( 1.028 -0.375 -2.753) 2.962 4.693 ( -1.115 -0.732 1.722) 2.178 4.889 ( 1.596 -1.793 0.264) 2.415 4.970 ( -0.750 -2.284 -1.390) 2.777 5.099 ( -0.385 4.262 1.237) 4.455 5.176 ( 0.743 -0.494 0.661) 1.111 5.252 ( 0.521 0.356 -0.476) 0.790 5.283 ( -0.999 0.193 -0.059) 1.019 6.142 ( -0.989 -0.372 -1.388) 1.745 6.186 ( 1.286 7.651 -3.602) 8.554 6.646 ( -1.682 6.979 9.062) 11.561 6.859 ( 2.374 3.933 0.305) 4.604 6.910 ( 0.365 5.349 2.033) 5.734 7.100 ( -1.877 -5.683 -3.411) 6.888 7.345 ( 1.262 -2.923 -4.507) 5.518 7.454 ( -0.823 -1.994 -4.424) 4.922 7.506 ( 0.026 -4.047 -3.764) 5.527 7.960 ( 0.584 3.140 1.961) 3.748 7.997 ( -0.637 0.195 1.821) 1.939 8.088 ( -0.182 -1.910 3.663) 4.135 8.161 ( 0.012 0.266 1.882) 1.901 8.272 ( 1.356 -0.626 4.191) 4.449 8.297 ( -0.903 -2.662 2.731) 3.919 8.571 ( -0.143 1.636 -1.832) 2.460 8.743 ( 0.577 2.057 1.804) 2.796 8.758 ( -0.632 0.931 0.541) 1.249 8.890 ( 0.065 -0.764 -3.644) 3.724 9.207 ( -0.144 2.166 -6.083) 6.459 9.211 ( 0.205 1.700 -5.769) 6.018 9.345 ( -0.097 -2.570 1.970) 3.240 9.523 ( 0.022 -0.597 4.386) 4.427 11.209 ( 0.112 0.164 0.773) 0.798 11.281 ( -0.112 0.150 -1.861) 1.870 11.970 ( -0.020 -0.208 -8.117) 8.120 12.111 ( 0.034 1.980 -6.806) 7.088 12.485 ( -0.114 -0.609 8.595) 8.617 12.496 ( 0.104 -1.662 8.584) 8.744 13.388 ( -0.004 0.240 -5.141) 5.147 13.413 ( 0.002 -2.057 -5.282) 5.668 13.566 ( 0.023 -0.267 1.491) 1.515 13.771 ( 0.212 3.072 1.388) 3.378 13.809 ( -0.151 0.666 1.098) 1.293 13.848 ( -0.623 -0.197 2.530) 2.613 13.882 ( 0.380 -0.739 0.578) 1.012 13.953 ( 0.451 0.989 0.113) 1.093 13.996 ( -0.293 -0.076 0.407) 0.507 14.040 ( -0.027 -2.281 0.212) 2.291 14.111 ( 0.043 0.164 -1.887) 1.894 14.221 ( 0.109 0.871 -1.802) 2.004 14.384 ( -0.587 0.679 0.643) 1.104 14.428 ( 0.459 -2.813 -0.139) 2.853 14.617 ( 0.187 2.491 -1.580) 2.956 14.642 ( -0.184 0.379 -1.483) 1.541 15.202 ( 0.004 -1.615 1.649) 2.308 15.274 ( -0.002 -0.264 0.382) 0.464 ======================= Grid point 17 (11/50) ======================= q-point: (-0.29 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 0.227 2.083 -14.103) 14.258 2.031 ( -4.020 0.126 0.239) 4.029 2.200 ( 0.960 -0.747 -8.109) 8.199 2.237 ( 1.758 -2.373 -3.508) 4.586 2.621 ( 3.219 -3.144 -3.116) 5.473 2.645 ( 6.169 -3.708 -5.712) 9.189 2.790 ( 4.189 6.340 -2.133) 7.893 2.937 ( -1.709 -1.074 -3.815) 4.316 3.038 ( -4.493 -1.324 5.751) 7.417 3.089 ( 5.922 3.630 0.695) 6.981 3.187 ( -0.961 -2.066 3.021) 3.784 3.249 ( -2.228 0.648 0.009) 2.320 3.277 ( 0.235 -1.013 0.852) 1.344 3.296 ( 0.930 0.573 -1.926) 2.214 3.348 ( 1.071 -2.556 1.743) 3.273 3.418 ( 1.718 0.303 2.198) 2.806 3.480 ( 0.934 -0.268 1.521) 1.805 3.490 ( -4.419 1.450 0.880) 4.733 3.680 ( 1.570 2.942 2.786) 4.346 3.819 ( 0.336 -1.725 1.841) 2.545 4.235 ( 0.751 1.415 2.893) 3.307 4.418 ( 1.434 1.337 1.320) 2.363 4.494 ( 0.865 -3.715 -0.358) 3.831 4.655 ( -4.511 -1.398 2.333) 5.267 4.866 ( 7.246 5.500 -10.702) 14.046 4.940 ( 1.700 -1.232 -0.967) 2.312 5.014 ( 2.644 3.899 -0.133) 4.713 5.065 ( 0.356 -0.139 -2.454) 2.484 5.185 ( -0.768 -1.678 0.839) 2.027 5.205 ( -0.966 -0.169 -2.493) 2.679 5.376 ( 6.997 5.403 -5.255) 10.284 5.815 ( -11.061 -12.479 -8.752) 18.833 6.260 ( 3.374 4.457 -0.517) 5.614 6.406 ( -7.745 -3.609 9.051) 12.448 6.783 ( -11.136 6.838 -3.958) 13.654 6.866 ( -4.830 4.477 -1.951) 6.868 7.198 ( 8.406 -3.160 0.730) 9.010 7.336 ( 4.537 -8.207 1.860) 9.561 7.540 ( 2.430 1.720 -7.854) 8.400 7.588 ( 2.252 0.149 -4.807) 5.310 7.903 ( -4.476 1.780 4.259) 6.430 7.951 ( -0.987 -1.162 5.170) 5.390 8.122 ( 0.911 0.092 4.934) 5.018 8.147 ( 1.145 -1.437 3.862) 4.277 8.343 ( 1.058 2.004 1.853) 2.927 8.366 ( 1.900 0.636 -0.051) 2.004 8.534 ( -0.713 1.444 0.208) 1.624 8.648 ( -2.630 -2.815 0.460) 3.880 8.772 ( -2.118 3.433 -2.305) 4.645 8.900 ( 1.657 -1.813 -2.230) 3.317 9.157 ( -1.747 0.174 -5.636) 5.903 9.172 ( -1.299 -0.310 -6.134) 6.278 9.424 ( 3.120 1.495 2.383) 4.201 9.513 ( -0.664 -1.647 2.910) 3.409 11.208 ( -1.568 1.345 0.283) 2.085 11.274 ( 1.312 -1.365 -0.694) 2.017 11.989 ( 0.711 1.136 -7.577) 7.694 12.050 ( -2.243 -1.075 -7.107) 7.530 12.503 ( 0.218 0.593 8.683) 8.706 12.535 ( 1.740 -0.503 8.576) 8.766 13.393 ( -0.748 1.120 -5.031) 5.208 13.455 ( 2.523 -1.266 -5.302) 6.007 13.593 ( 1.019 1.623 1.079) 2.199 13.677 ( -2.847 -2.106 0.866) 3.645 13.813 ( -0.966 2.010 0.702) 2.338 13.851 ( -0.171 0.903 1.671) 1.907 13.870 ( -1.906 -0.034 -0.016) 1.906 13.929 ( 0.822 -2.059 0.927) 2.403 14.011 ( -0.272 1.114 0.862) 1.435 14.091 ( 0.549 0.843 -0.041) 1.006 14.110 ( 1.781 -1.286 0.169) 2.203 14.199 ( 0.914 -2.066 -0.811) 2.400 14.385 ( -0.844 2.302 -0.757) 2.566 14.472 ( 0.561 -0.820 -0.831) 1.295 14.579 ( -1.136 0.802 -1.593) 2.115 14.614 ( -0.522 -0.944 -1.811) 2.108 15.242 ( 0.765 0.700 2.110) 2.351 15.281 ( 1.051 -0.795 1.338) 1.878 ======================= Grid point 18 (12/50) ======================= q-point: (-0.29 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -1.469 2.203 -10.514) 10.842 2.076 ( 0.575 4.441 -0.546) 4.511 2.168 ( -1.323 -1.843 -2.641) 3.482 2.185 ( 2.836 -4.814 -14.123) 15.188 2.547 ( 2.137 -3.532 -1.099) 4.272 2.715 ( -0.017 -4.905 -3.662) 6.121 2.888 ( 3.699 -3.230 -4.035) 6.356 2.948 ( 1.165 1.235 -3.952) 4.301 2.983 ( -4.077 0.290 3.067) 5.110 3.101 ( 0.732 -1.733 5.391) 5.710 3.174 ( -1.260 1.045 -0.367) 1.677 3.237 ( -0.307 1.612 -0.896) 1.870 3.285 ( -0.268 -1.751 -1.245) 2.165 3.306 ( 1.841 -0.361 1.369) 2.322 3.355 ( -0.417 1.551 5.045) 5.294 3.387 ( -2.413 -1.052 0.711) 2.726 3.401 ( 1.779 -0.475 -2.333) 2.972 3.555 ( -0.076 0.875 2.932) 3.061 3.651 ( -3.729 -2.080 3.699) 5.649 3.812 ( 1.171 1.295 1.860) 2.551 4.343 ( 1.593 -3.324 0.845) 3.782 4.380 ( 0.516 0.624 7.191) 7.236 4.474 ( -0.911 -0.820 -0.572) 1.353 4.620 ( 1.887 5.630 -0.878) 6.003 4.883 ( -2.260 -3.317 -3.752) 5.495 4.934 ( -2.703 -7.671 -9.116) 12.217 5.037 ( -0.340 0.372 -0.388) 0.636 5.074 ( -1.942 -3.359 0.161) 3.883 5.166 ( 0.313 -0.356 -1.165) 1.258 5.216 ( 1.073 1.767 -1.730) 2.696 5.366 ( -4.834 -5.499 -5.575) 9.203 5.816 ( 12.662 11.180 -8.884) 19.085 6.222 ( -4.835 -1.293 3.220) 5.952 6.471 ( 5.712 5.524 5.664) 9.758 6.747 ( -7.922 9.349 -3.887) 12.855 6.851 ( -5.843 5.781 -1.084) 8.291 7.227 ( 4.013 -7.831 0.028) 8.800 7.333 ( 7.891 -4.422 1.711) 9.206 7.522 ( -2.110 -2.309 -7.554) 8.176 7.600 ( 0.062 -2.016 -5.080) 5.466 7.891 ( -1.433 3.417 4.756) 6.029 7.972 ( 1.105 1.991 5.580) 6.027 8.123 ( -0.148 -0.169 5.207) 5.212 8.143 ( 1.591 -1.960 2.520) 3.567 8.313 ( -2.760 -1.295 1.113) 3.245 8.376 ( -0.727 -1.490 0.887) 1.881 8.551 ( -1.193 0.082 0.436) 1.273 8.639 ( 2.725 3.043 -0.181) 4.089 8.778 ( -3.224 2.232 -1.434) 4.175 8.897 ( 1.839 -1.774 -2.609) 3.652 9.157 ( -0.209 1.803 -6.358) 6.612 9.171 ( 0.289 1.209 -5.283) 5.427 9.430 ( -1.448 -3.321 2.203) 4.240 9.509 ( 1.680 0.902 2.957) 3.518 11.203 ( -1.346 1.346 0.207) 1.915 11.280 ( 1.365 -1.090 -0.626) 1.856 11.991 ( -1.145 -0.864 -7.620) 7.754 12.047 ( 1.062 2.392 -7.033) 7.504 12.506 ( -0.583 -0.099 8.577) 8.597 12.533 ( 0.510 -1.856 8.657) 8.869 13.393 ( -1.120 0.755 -5.169) 5.343 13.455 ( 1.282 -2.545 -5.108) 5.849 13.590 ( -1.653 -0.884 1.118) 2.183 13.678 ( 1.983 2.681 0.780) 3.425 13.824 ( -1.927 0.261 0.534) 2.016 13.846 ( -0.590 2.100 0.337) 2.207 13.873 ( -0.175 1.030 1.740) 2.030 13.922 ( 1.901 -1.227 0.884) 2.429 14.012 ( -1.144 0.479 0.678) 1.413 14.085 ( 0.251 -1.208 -0.425) 1.305 14.115 ( 0.198 -1.183 0.601) 1.342 14.195 ( 1.923 -0.911 -0.981) 2.343 14.402 ( -2.045 1.176 -0.180) 2.366 14.461 ( 0.916 -1.078 -1.264) 1.897 14.569 ( -0.841 1.293 -1.960) 2.494 14.622 ( 0.907 0.503 -1.499) 1.823 15.242 ( -0.701 -0.768 2.132) 2.372 15.282 ( 0.793 -1.049 1.316) 1.861 ======================= Grid point 19 (13/50) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.000 0.000 -36.561) 36.561 0.730 ( 0.000 0.000 -36.561) 36.561 1.289 ( 0.000 0.000 -63.887) 63.887 2.181 ( -0.000 -0.000 1.601) 1.601 2.578 ( -0.000 -0.000 2.967) 2.967 2.578 ( -0.000 -0.000 2.967) 2.967 2.618 ( -0.000 -0.000 3.445) 3.445 2.878 ( 0.000 0.000 -3.750) 3.750 2.878 ( 0.000 0.000 -3.750) 3.750 2.952 ( -0.000 -0.000 1.380) 1.380 3.099 ( 0.000 0.000 -3.924) 3.924 3.228 ( -0.000 -0.000 1.371) 1.371 3.324 ( 0.000 0.000 -0.556) 0.556 3.324 ( 0.000 0.000 -0.556) 0.556 3.364 ( -0.000 -0.000 2.385) 2.385 3.431 ( -0.000 -0.000 0.748) 0.748 3.563 ( -0.000 -0.000 4.745) 4.745 3.563 ( -0.000 -0.000 4.745) 4.745 3.673 ( -0.000 -0.000 4.491) 4.491 3.834 ( -0.000 -0.000 6.218) 6.218 4.424 ( -0.000 -0.000 1.251) 1.251 4.424 ( -0.000 -0.000 1.251) 1.251 4.545 ( -0.000 -0.000 6.795) 6.795 4.691 ( 0.000 0.000 -0.925) 0.925 4.691 ( 0.000 0.000 -0.925) 0.925 4.818 ( 0.000 0.000 -3.049) 3.049 4.938 ( -0.000 -0.000 0.073) 0.073 5.114 ( 0.000 0.000 -2.666) 2.666 5.187 ( 0.000 0.000 -0.084) 0.084 5.187 ( 0.000 0.000 -0.084) 0.084 5.384 ( -0.000 -0.000 1.956) 1.956 5.942 ( 0.000 0.000 -5.241) 5.241 6.088 ( 0.000 0.000 -4.333) 4.333 6.788 ( 0.000 0.000 -2.455) 2.455 7.054 ( -0.000 -0.000 6.140) 6.140 7.067 ( 0.000 0.000 -4.659) 4.659 7.083 ( -0.000 -0.000 3.809) 3.809 7.083 ( -0.000 -0.000 3.809) 3.809 7.292 ( 0.000 0.000 -5.273) 5.273 7.292 ( 0.000 0.000 -5.273) 5.273 8.002 ( -0.000 -0.000 1.132) 1.132 8.002 ( -0.000 -0.000 1.132) 1.132 8.157 ( 0.000 0.000 -0.503) 0.503 8.321 ( -0.000 -0.000 6.675) 6.675 8.445 ( 0.000 0.000 -2.855) 2.855 8.482 ( -0.000 -0.000 3.761) 3.761 8.482 ( -0.000 -0.000 3.761) 3.761 8.665 ( 0.000 0.000 -5.807) 5.807 8.846 ( -0.000 -0.000 2.298) 2.298 8.846 ( -0.000 -0.000 2.298) 2.298 8.998 ( 0.000 0.000 -5.320) 5.320 8.998 ( 0.000 0.000 -5.320) 5.320 9.373 ( -0.000 -0.000 0.837) 0.837 9.647 ( -0.000 -0.000 1.539) 1.539 11.202 ( 0.000 0.000 -0.612) 0.612 11.203 ( 0.000 0.000 -1.386) 1.386 11.726 ( 0.000 0.000 -3.501) 3.501 11.930 ( 0.000 0.000 -3.010) 3.010 12.797 ( -0.000 -0.000 7.296) 7.296 12.797 ( -0.000 -0.000 7.296) 7.296 13.147 ( 0.000 0.000 -6.647) 6.647 13.147 ( 0.000 0.000 -6.647) 6.647 13.593 ( -0.000 -0.000 0.231) 0.231 13.831 ( 0.000 0.000 -1.057) 1.057 13.900 ( -0.000 -0.000 2.384) 2.384 13.900 ( -0.000 -0.000 2.384) 2.384 13.910 ( -0.000 -0.000 0.673) 0.673 13.992 ( -0.000 -0.000 0.648) 0.648 13.995 ( 0.000 0.000 -0.858) 0.858 13.995 ( 0.000 0.000 -0.858) 0.858 14.083 ( -0.000 -0.000 0.158) 0.158 14.153 ( 0.000 0.000 -1.146) 1.146 14.441 ( -0.000 -0.000 1.763) 1.763 14.441 ( -0.000 -0.000 1.763) 1.763 14.550 ( 0.000 0.000 -2.818) 2.818 14.550 ( 0.000 0.000 -2.818) 2.818 15.243 ( -0.000 -0.000 1.068) 1.068 15.289 ( -0.000 -0.000 0.414) 0.414 ======================= Grid point 20 (14/50) ======================= q-point: (-0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 16.809 14.748 -19.498) 29.668 1.201 ( 20.705 16.726 -12.952) 29.600 2.070 ( 7.187 7.227 -12.474) 16.108 2.191 ( 10.138 11.419 -20.793) 25.797 2.456 ( -8.891 -7.257 5.509) 12.731 2.547 ( -0.631 -1.553 1.773) 2.440 2.674 ( -0.773 5.011 0.593) 5.105 2.760 ( 2.364 6.316 -2.406) 7.161 2.919 ( -1.062 -4.211 -1.505) 4.596 2.984 ( 2.034 -0.438 -2.136) 2.982 3.141 ( 1.746 1.833 -0.110) 2.534 3.225 ( 4.807 3.075 -0.659) 5.744 3.295 ( -0.369 -0.768 0.400) 0.941 3.345 ( 1.283 1.002 0.260) 1.648 3.374 ( -0.096 -1.390 -0.598) 1.516 3.396 ( -1.097 1.501 1.156) 2.189 3.547 ( 1.835 -4.778 4.382) 6.738 3.590 ( -2.019 1.849 5.278) 5.946 3.771 ( 1.013 1.804 0.014) 2.069 3.823 ( -0.059 -0.684 4.100) 4.157 4.352 ( 2.338 -0.229 5.693) 6.159 4.402 ( -4.762 3.756 1.938) 6.367 4.600 ( 2.802 -4.595 -4.036) 6.727 4.649 ( -3.621 -0.823 -0.820) 3.803 4.720 ( 3.377 2.959 6.532) 7.926 4.883 ( 2.045 2.024 -2.566) 3.855 4.968 ( 1.163 0.823 -0.178) 1.436 5.085 ( -2.864 -1.456 0.681) 3.285 5.141 ( -2.835 -2.052 -1.199) 3.699 5.199 ( 2.292 1.043 -2.393) 3.474 5.300 ( -4.365 -3.410 1.130) 5.653 5.724 ( -10.404 -12.864 -6.629) 17.823 6.085 ( 2.336 3.836 -3.561) 5.732 6.722 ( -9.231 -10.062 -1.412) 13.728 6.796 ( 1.104 -1.389 -1.401) 2.261 6.976 ( -4.699 -0.306 3.689) 5.982 7.158 ( 2.469 2.246 2.829) 4.375 7.259 ( 4.345 4.453 -0.242) 6.227 7.295 ( 1.001 -1.537 -2.891) 3.424 7.365 ( 1.075 1.997 -4.772) 5.283 8.041 ( -0.703 3.616 1.644) 4.034 8.137 ( 5.790 1.716 3.164) 6.818 8.185 ( 2.406 1.833 -0.550) 3.075 8.250 ( -1.794 -1.320 3.489) 4.140 8.393 ( -1.824 -2.310 -0.027) 2.944 8.473 ( -0.182 -0.923 2.849) 3.000 8.537 ( 1.243 2.890 1.973) 3.713 8.643 ( -0.490 -0.616 -3.921) 4.000 8.801 ( -3.058 -0.630 2.094) 3.759 8.823 ( 0.073 -2.503 1.270) 2.808 8.961 ( -2.795 0.032 -5.421) 6.100 8.969 ( 0.066 -2.701 -5.158) 5.822 9.430 ( 2.257 2.419 0.941) 3.440 9.622 ( -1.281 -1.396 1.183) 2.234 11.210 ( 0.688 0.074 -0.906) 1.140 11.217 ( 0.221 0.790 -0.562) 0.994 11.739 ( 0.890 0.977 -3.564) 3.801 11.886 ( -1.817 -1.888 -3.035) 4.009 12.817 ( 0.897 0.812 7.399) 7.498 12.830 ( 0.960 1.071 8.166) 8.292 13.157 ( -0.068 0.634 -7.353) 7.380 13.159 ( 0.742 0.061 -6.796) 6.837 13.596 ( 0.406 0.158 0.094) 0.446 13.738 ( -2.965 -3.041 -0.470) 4.273 13.881 ( -1.533 1.339 0.474) 2.090 13.907 ( 1.975 -1.361 1.813) 3.006 13.931 ( -1.173 -1.190 0.657) 1.795 13.953 ( -1.010 0.079 1.200) 1.570 14.028 ( 1.471 2.294 0.140) 2.729 14.067 ( 2.058 0.077 0.321) 2.084 14.109 ( 0.605 1.570 0.283) 1.706 14.152 ( 0.098 -0.100 -0.461) 0.482 14.413 ( -2.247 0.147 0.607) 2.332 14.456 ( 1.048 -1.263 1.711) 2.371 14.524 ( 0.328 -2.449 -2.204) 3.311 14.543 ( -1.808 0.964 -1.976) 2.847 15.283 ( 1.302 1.493 0.873) 2.164 15.291 ( 1.108 0.921 -0.170) 1.451 ======================= Grid point 21 (15/50) ======================= q-point: (-0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( -15.838 -9.950 -9.381) 20.925 1.760 ( 15.838 9.950 -9.381) 20.925 1.961 ( -15.249 -16.209 7.789) 23.579 1.961 ( 15.249 16.209 7.789) 23.579 2.519 ( -1.728 -3.340 -7.113) 8.046 2.519 ( 1.728 3.340 -7.113) 8.046 2.640 ( 0.972 -3.288 -5.269) 6.286 2.640 ( -0.972 3.288 -5.269) 6.286 3.167 ( -1.446 -1.352 0.493) 2.040 3.167 ( 1.446 1.352 0.493) 2.040 3.258 ( -1.391 -1.909 2.816) 3.675 3.258 ( 1.391 1.909 2.816) 3.675 3.364 ( 0.951 -1.795 2.566) 3.273 3.364 ( -0.951 1.795 2.566) 3.273 3.432 ( -3.393 -3.152 0.714) 4.686 3.432 ( 3.393 3.152 0.714) 4.686 3.506 ( -5.072 -5.875 -1.893) 7.989 3.506 ( 5.072 5.875 -1.893) 7.989 3.775 ( 0.745 -2.774 -1.972) 3.484 3.775 ( -0.745 2.774 -1.972) 3.484 4.439 ( 2.462 -5.015 0.287) 5.594 4.439 ( -2.462 5.015 0.287) 5.594 4.572 ( 0.563 -2.018 1.061) 2.349 4.572 ( -0.563 2.018 1.061) 2.349 4.882 ( -3.833 -5.790 3.976) 8.002 4.882 ( 3.833 5.790 3.976) 8.002 4.959 ( -4.306 -1.033 -0.747) 4.491 4.959 ( 4.306 1.033 -0.747) 4.491 5.117 ( -3.538 -3.877 -2.953) 6.022 5.117 ( 3.538 3.877 -2.953) 6.022 5.321 ( -4.599 -5.321 -3.619) 7.910 5.321 ( 4.599 5.321 -3.619) 7.910 6.320 ( -7.870 -8.248 -3.175) 11.835 6.320 ( 7.870 8.248 -3.175) 11.835 6.868 ( -4.355 -0.617 1.346) 4.600 6.868 ( 4.355 0.617 1.346) 4.600 7.251 ( 1.091 -4.304 0.582) 4.478 7.251 ( -1.091 4.304 0.582) 4.478 7.378 ( 1.099 -3.268 -2.956) 4.541 7.378 ( -1.099 3.268 -2.956) 4.541 8.111 ( -0.120 -3.596 2.965) 4.662 8.111 ( 0.120 3.596 2.965) 4.662 8.274 ( -1.183 -2.609 1.825) 3.397 8.274 ( 1.183 2.609 1.825) 3.397 8.398 ( -4.477 -2.001 1.133) 5.033 8.398 ( 4.477 2.001 1.133) 5.033 8.623 ( -0.082 -2.359 1.190) 2.644 8.623 ( 0.082 2.359 1.190) 2.644 8.757 ( 1.771 -3.400 -0.777) 3.912 8.757 ( -1.771 3.400 -0.777) 3.912 8.929 ( 1.747 -2.029 -5.383) 6.012 8.929 ( -1.747 2.029 -5.383) 6.012 9.537 ( -2.392 -2.735 0.939) 3.753 9.537 ( 2.392 2.735 0.939) 3.753 11.226 ( 0.496 -0.590 -0.456) 0.896 11.226 ( -0.496 0.590 -0.456) 0.896 11.801 ( -1.864 -2.060 -3.199) 4.237 11.801 ( 1.864 2.060 -3.199) 4.237 12.848 ( 0.187 -0.657 8.050) 8.079 12.848 ( -0.187 0.657 8.050) 8.079 13.167 ( 0.637 -0.826 -7.460) 7.533 13.167 ( -0.637 0.826 -7.460) 7.533 13.634 ( -1.856 -1.639 -0.337) 2.499 13.634 ( 1.856 1.639 -0.337) 2.499 13.891 ( 0.877 -2.031 0.501) 2.269 13.891 ( -0.877 2.031 0.501) 2.269 13.926 ( 1.256 -1.427 1.203) 2.249 13.926 ( -1.256 1.427 1.203) 2.249 14.081 ( 0.479 -1.252 0.493) 1.428 14.081 ( -0.479 1.252 0.493) 1.428 14.147 ( 0.168 -1.067 0.509) 1.194 14.147 ( -0.168 1.067 0.509) 1.194 14.405 ( 0.680 -2.848 -0.555) 2.980 14.405 ( -0.680 2.848 -0.555) 2.980 14.524 ( -0.992 0.268 -1.368) 1.710 14.524 ( 0.992 -0.268 -1.368) 1.710 15.320 ( 0.156 -0.358 0.868) 0.952 15.320 ( -0.156 0.358 0.868) 0.952 ======================= Grid point 24 (16/50) ======================= q-point: ( 0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.585 22.337 20.097) 30.053 1.071 ( -3.568 26.123 23.745) 35.482 1.806 ( 1.138 35.994 43.271) 56.296 2.174 ( -0.060 -0.098 0.240) 0.266 2.542 ( -0.670 -5.641 -4.562) 7.286 2.582 ( -1.447 -0.753 -1.536) 2.241 2.613 ( 4.148 3.313 -2.304) 5.787 2.747 ( 3.065 -3.609 1.856) 5.086 2.930 ( -2.938 4.604 1.402) 5.639 3.076 ( -0.985 2.861 1.905) 3.575 3.091 ( -1.614 -8.387 -1.081) 8.609 3.149 ( 1.461 4.369 1.613) 4.881 3.309 ( -0.097 -1.306 -0.078) 1.312 3.327 ( -0.096 0.256 0.067) 0.281 3.370 ( -0.285 -0.301 -0.477) 0.632 3.410 ( 1.028 -1.263 -0.860) 1.842 3.530 ( -2.137 -2.366 -3.414) 4.671 3.610 ( 0.709 1.923 -5.462) 5.834 3.743 ( 0.499 4.572 -2.445) 5.209 3.824 ( -0.126 -0.908 -4.964) 5.048 4.343 ( -1.360 -4.171 -3.081) 5.361 4.422 ( 3.841 -0.000 -3.278) 5.050 4.593 ( -3.026 -0.020 0.369) 3.049 4.676 ( 0.995 0.437 -1.163) 1.592 4.699 ( -0.215 1.177 -1.797) 2.159 4.857 ( 0.026 3.192 3.092) 4.444 4.956 ( -0.137 1.323 0.554) 1.440 5.094 ( 0.397 -3.426 0.081) 3.450 5.169 ( 0.480 -0.550 2.640) 2.740 5.189 ( -0.586 0.488 -0.320) 0.827 5.348 ( 0.280 -2.761 -1.782) 3.298 5.901 ( -2.350 -3.828 6.464) 7.871 6.001 ( 2.099 -7.805 3.891) 8.970 6.775 ( -0.668 -0.767 0.704) 1.237 6.855 ( -1.175 -14.497 2.328) 14.730 7.000 ( 2.871 -4.142 -5.240) 7.271 7.146 ( -0.987 4.680 -2.983) 5.637 7.181 ( 0.200 4.657 0.548) 4.694 7.317 ( -1.992 2.515 4.718) 5.705 7.346 ( 1.475 3.940 3.850) 5.703 8.025 ( 2.756 1.796 -1.906) 3.801 8.079 ( -2.693 6.368 -1.821) 7.149 8.168 ( -0.140 1.080 0.479) 1.189 8.278 ( 0.179 -2.538 -4.375) 5.061 8.422 ( -0.014 -1.611 1.173) 1.993 8.472 ( -0.879 -1.115 -3.742) 4.002 8.510 ( 0.960 1.761 -2.273) 3.031 8.648 ( 0.011 -1.367 4.897) 5.085 8.811 ( 0.417 -3.107 -1.802) 3.616 8.846 ( -0.481 -0.209 -2.315) 2.374 8.963 ( 0.284 -3.229 5.704) 6.561 8.996 ( -0.265 -0.475 4.666) 4.698 9.404 ( 0.053 2.740 -0.888) 2.881 9.637 ( -0.034 -1.006 -1.316) 1.657 11.202 ( -0.137 -0.036 0.683) 0.698 11.215 ( 0.122 1.084 1.017) 1.491 11.730 ( 0.027 0.656 3.677) 3.735 11.907 ( -0.021 -2.029 3.010) 3.630 12.809 ( -0.029 0.880 -7.866) 7.915 12.817 ( 0.038 1.861 -7.442) 7.671 13.149 ( -0.009 0.092 6.632) 6.632 13.159 ( 0.020 1.000 7.111) 7.181 13.593 ( -0.112 0.094 -0.217) 0.261 13.779 ( -0.107 -3.733 0.564) 3.777 13.858 ( 0.585 -2.274 -0.893) 2.512 13.912 ( -0.445 -1.200 -1.443) 1.929 13.954 ( 0.755 1.174 -1.762) 2.248 13.963 ( -0.955 1.822 -1.004) 2.289 14.001 ( 0.962 0.542 0.264) 1.135 14.051 ( -1.097 2.350 -0.100) 2.595 14.096 ( 0.453 1.183 -0.108) 1.271 14.154 ( -0.069 0.210 0.865) 0.893 14.425 ( 1.260 -1.702 -1.547) 2.622 14.450 ( -1.172 0.479 -1.276) 1.798 14.524 ( -0.606 -2.262 2.675) 3.555 14.562 ( 0.535 0.259 1.292) 1.422 15.268 ( 0.037 2.165 -1.116) 2.436 15.283 ( -0.035 0.828 0.836) 1.177 ======================= Grid point 25 (17/50) ======================= q-point: ( 0.18 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 4.869 22.491 11.149) 25.571 1.670 ( 10.615 23.556 -0.331) 25.840 2.031 ( -8.246 -3.355 2.862) 9.352 2.281 ( -13.159 -8.393 -7.950) 17.516 2.439 ( 2.877 3.945 12.009) 12.964 2.562 ( -1.077 4.163 3.390) 5.476 2.706 ( -4.850 -6.066 7.490) 10.790 2.756 ( -8.997 2.015 1.076) 9.282 3.071 ( 8.236 7.289 -0.907) 11.035 3.143 ( 6.042 11.058 2.181) 12.788 3.176 ( 4.880 6.518 -0.651) 8.169 3.250 ( 0.980 0.204 -1.873) 2.124 3.277 ( 3.419 -1.512 -2.466) 4.478 3.351 ( 1.395 0.139 0.843) 1.636 3.374 ( 2.126 0.971 -1.058) 2.566 3.433 ( 1.237 2.753 2.916) 4.197 3.457 ( 0.151 -2.209 -1.524) 2.688 3.586 ( -2.257 -1.332 -3.909) 4.706 3.766 ( -0.597 -4.781 -0.346) 4.831 3.792 ( -0.041 0.591 2.123) 2.204 4.399 ( 2.384 2.472 -1.579) 3.780 4.467 ( 1.015 -1.998 -0.390) 2.275 4.523 ( 2.257 2.985 -2.082) 4.282 4.613 ( -4.835 -3.164 0.974) 5.860 4.778 ( 4.086 2.021 -4.962) 6.738 4.914 ( -0.190 1.006 1.077) 1.486 4.978 ( -2.922 -3.016 -1.702) 4.531 5.021 ( 3.853 0.270 4.138) 5.661 5.137 ( -7.450 1.208 -1.384) 7.673 5.206 ( -1.987 -2.180 -0.401) 2.977 5.263 ( -0.784 1.754 2.284) 2.985 5.463 ( -10.152 -10.333 7.266) 16.206 6.108 ( 12.383 -1.463 4.092) 13.123 6.439 ( -3.790 -16.375 3.377) 17.144 6.788 ( 2.219 0.409 -1.635) 2.787 6.934 ( -0.829 -3.480 -3.380) 4.922 7.206 ( 0.297 1.568 0.008) 1.596 7.315 ( 3.205 0.174 2.652) 4.164 7.337 ( -4.140 5.631 1.289) 7.107 7.426 ( -1.786 4.239 2.770) 5.369 8.096 ( 0.279 -1.088 -4.443) 4.583 8.162 ( -2.926 3.515 -2.309) 5.123 8.247 ( 4.698 3.218 -1.408) 5.866 8.255 ( 0.475 1.500 -2.185) 2.692 8.341 ( -1.202 -1.995 0.333) 2.353 8.451 ( -0.403 -1.172 -2.145) 2.478 8.594 ( 2.414 2.080 -2.156) 3.847 8.612 ( 0.657 -2.102 0.961) 2.402 8.738 ( 0.336 -4.840 0.177) 4.855 8.806 ( -2.455 0.659 0.124) 2.545 8.895 ( 1.421 -3.902 6.237) 7.493 8.963 ( -1.357 0.042 4.649) 4.843 9.492 ( 1.772 3.180 -0.887) 3.747 9.584 ( -1.874 -2.148 -0.868) 2.980 11.208 ( 0.729 -0.221 -0.237) 0.798 11.238 ( -0.321 1.024 1.217) 1.623 11.767 ( 1.290 1.574 3.272) 3.853 11.838 ( -1.469 -2.509 3.058) 4.220 12.832 ( 0.533 0.465 -8.055) 8.086 12.862 ( -0.426 1.834 -8.022) 8.240 13.156 ( 0.393 -0.147 6.723) 6.736 13.181 ( -0.593 1.505 8.192) 8.350 13.603 ( 0.981 0.514 0.062) 1.110 13.674 ( -1.822 -2.951 0.436) 3.496 13.853 ( 2.570 -2.229 -0.598) 3.454 13.868 ( 1.121 -3.016 -0.510) 3.258 13.941 ( -2.351 2.148 -0.891) 3.306 13.985 ( -2.439 1.925 -1.725) 3.554 14.053 ( 1.899 0.000 -1.357) 2.334 14.083 ( 0.161 1.650 0.014) 1.658 14.129 ( 0.642 0.036 -0.460) 0.790 14.167 ( -0.767 1.837 0.429) 2.037 14.395 ( 0.420 -3.592 0.104) 3.618 14.428 ( -1.157 0.616 0.150) 1.319 14.482 ( 1.672 -1.450 1.939) 2.942 14.552 ( -0.759 -0.253 1.338) 1.559 15.318 ( 0.062 1.586 -1.136) 1.952 15.325 ( -0.249 2.263 -0.556) 2.344 ======================= Grid point 26 (18/50) ======================= q-point: ( 0.18 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -26.436 -7.964 2.941) 27.766 1.662 ( -20.083 -6.621 7.029) 22.284 2.015 ( 4.810 11.727 3.237) 13.082 2.257 ( 8.084 10.920 -8.970) 16.280 2.429 ( -5.187 -3.428 14.690) 15.951 2.572 ( -2.129 3.349 1.497) 4.242 2.643 ( -1.647 2.509 -0.013) 3.001 2.750 ( 5.383 6.113 6.837) 10.634 3.074 ( -16.804 -12.045 4.402) 21.139 3.126 ( -7.136 -6.156 -0.126) 9.425 3.154 ( -0.314 -2.674 0.213) 2.701 3.278 ( -0.346 0.222 -3.302) 3.327 3.319 ( 0.109 -2.137 0.518) 2.202 3.331 ( 0.658 -0.789 -0.288) 1.067 3.374 ( -1.623 -2.357 -0.200) 2.869 3.432 ( -3.025 -1.401 0.724) 3.411 3.527 ( 4.110 4.973 -3.475) 7.327 3.547 ( 1.640 -0.985 -3.059) 3.608 3.758 ( 2.379 1.095 3.126) 4.078 3.819 ( 0.392 0.051 -1.938) 1.978 4.316 ( 1.864 -4.897 0.962) 5.327 4.440 ( -5.387 -1.183 -6.680) 8.663 4.579 ( 2.092 -0.515 0.890) 2.331 4.657 ( -1.279 4.486 3.258) 5.690 4.772 ( -0.081 -3.471 -5.451) 6.463 4.920 ( 1.873 0.376 0.344) 1.941 4.975 ( -0.858 -1.603 2.070) 2.755 5.004 ( 0.755 2.512 -1.641) 3.094 5.094 ( 1.863 2.494 2.653) 4.090 5.213 ( 1.560 3.690 1.949) 4.455 5.264 ( -2.579 -0.145 0.370) 2.609 5.516 ( 8.862 13.153 4.468) 16.477 6.092 ( 1.280 -13.703 4.292) 14.416 6.442 ( 16.852 3.755 3.740) 17.666 6.831 ( -0.663 -2.430 -2.515) 3.560 6.884 ( 3.136 0.827 -2.458) 4.069 7.202 ( -1.935 0.167 0.446) 1.993 7.300 ( -0.165 -3.509 3.219) 4.765 7.365 ( -4.707 5.266 0.037) 7.064 7.428 ( -4.467 0.959 2.698) 5.306 8.045 ( -0.800 -1.954 -2.700) 3.428 8.180 ( -0.038 2.704 -4.383) 5.150 8.226 ( -2.080 -1.770 -0.649) 2.807 8.311 ( -4.064 -0.434 -2.293) 4.686 8.368 ( -0.642 0.225 0.238) 0.721 8.435 ( 3.584 1.220 -2.655) 4.624 8.552 ( -0.128 -3.428 -1.272) 3.659 8.631 ( 0.514 -1.202 2.048) 2.430 8.723 ( 3.850 0.154 -1.351) 4.084 8.825 ( 0.090 2.393 0.114) 2.397 8.890 ( 3.666 -1.532 6.199) 7.363 8.966 ( 0.208 1.360 4.726) 4.922 9.487 ( -2.969 -1.790 -0.850) 3.570 9.588 ( 1.931 1.865 -0.888) 2.827 11.210 ( 0.355 -0.715 -0.051) 0.800 11.237 ( -1.158 0.340 1.003) 1.569 11.764 ( -1.453 -1.298 3.292) 3.825 11.840 ( 2.389 1.463 3.058) 4.147 12.833 ( -0.421 -0.535 -8.203) 8.231 12.861 ( -1.879 0.410 -7.840) 8.073 13.154 ( 0.058 -0.388 7.187) 7.197 13.183 ( -1.417 0.576 7.664) 7.815 13.608 ( -0.640 -0.896 0.033) 1.101 13.673 ( 3.140 1.904 0.453) 3.700 13.839 ( 1.824 -2.272 -0.440) 2.947 13.874 ( 3.104 -1.573 -0.322) 3.495 13.951 ( -1.374 2.261 -1.681) 3.135 13.975 ( -2.464 2.260 -1.437) 3.639 14.050 ( -0.475 -1.765 -0.560) 1.912 14.102 ( -0.900 0.686 -0.397) 1.200 14.121 ( -0.495 -1.289 -0.503) 1.470 14.169 ( -1.743 0.823 0.379) 1.964 14.364 ( 2.233 -0.723 0.237) 2.359 14.451 ( 1.508 0.411 -0.011) 1.563 14.509 ( 1.353 -0.067 1.590) 2.089 14.530 ( -0.303 0.089 1.626) 1.656 15.316 ( -1.754 -0.069 -0.992) 2.016 15.328 ( -2.096 0.253 -0.695) 2.223 ======================= Grid point 28 (19/50) ======================= q-point: ( 0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 0.880 -1.082 15.440) 15.503 2.048 ( 1.873 -4.606 -5.251) 7.232 2.188 ( -2.052 2.829 6.293) 7.199 2.258 ( -1.347 1.661 7.885) 8.170 2.632 ( -4.944 6.559 2.638) 8.627 2.683 ( 1.097 8.180 3.253) 8.871 2.783 ( 7.867 3.033 0.641) 8.456 2.960 ( 0.759 -1.028 2.461) 2.773 3.010 ( -3.039 3.363 -0.303) 4.543 3.083 ( 2.223 -4.607 -1.596) 5.358 3.201 ( -2.474 -1.596 -3.474) 4.554 3.249 ( 2.171 -0.124 -0.362) 2.204 3.257 ( -1.820 0.804 2.489) 3.187 3.321 ( 2.584 -0.332 -0.599) 2.673 3.374 ( -3.364 0.704 -1.891) 3.923 3.421 ( -4.427 -2.140 -2.155) 5.369 3.441 ( -1.248 1.000 2.432) 2.911 3.476 ( 5.045 0.424 -3.370) 6.082 3.635 ( -1.257 1.688 -2.500) 3.268 3.821 ( -0.402 2.353 -1.026) 2.598 4.283 ( 5.284 1.042 -2.524) 5.948 4.373 ( -1.685 3.753 3.477) 5.387 4.573 ( -2.992 -0.379 -2.615) 3.992 4.616 ( 0.339 -8.720 -3.933) 9.572 4.817 ( 2.000 12.956 15.182) 20.058 4.936 ( -2.897 3.557 0.272) 4.596 5.000 ( 3.313 -1.061 -0.139) 3.482 5.061 ( -0.706 1.397 -0.099) 1.568 5.188 ( -1.243 0.745 -0.311) 1.483 5.217 ( 0.613 -1.087 0.963) 1.577 5.322 ( 0.136 3.593 4.114) 5.464 5.990 ( 0.652 -9.748 4.192) 10.631 6.161 ( -2.164 0.613 4.631) 5.148 6.488 ( 3.849 -7.398 -10.523) 13.427 6.690 ( -2.071 -13.386 5.839) 14.750 6.785 ( -1.277 -3.948 -0.241) 4.156 7.256 ( 1.459 8.325 0.144) 8.454 7.443 ( -0.436 4.776 -1.069) 4.913 7.508 ( -0.877 3.294 8.669) 9.315 7.581 ( 0.721 3.374 4.103) 5.361 7.876 ( -0.272 -4.749 -4.081) 6.267 7.973 ( 0.723 -2.317 -4.910) 5.477 8.119 ( 0.020 1.021 -5.007) 5.110 8.174 ( 0.095 1.481 -3.511) 3.812 8.292 ( -1.583 1.182 -2.127) 2.903 8.360 ( 0.355 2.777 -0.134) 2.803 8.530 ( 0.725 -1.760 -0.058) 1.904 8.688 ( -0.771 -2.980 -0.490) 3.117 8.724 ( 0.725 -2.232 2.055) 3.119 8.917 ( -0.093 1.665 2.495) 3.001 9.155 ( -0.014 -2.588 6.292) 6.804 9.175 ( -0.065 -1.582 5.515) 5.738 9.411 ( 0.250 3.546 -2.243) 4.203 9.529 ( -0.137 -0.194 -3.156) 3.165 11.191 ( -0.213 -1.447 -0.338) 1.501 11.292 ( 0.212 1.079 0.954) 1.456 11.978 ( 0.101 0.472 7.669) 7.684 12.060 ( -0.132 -2.634 6.921) 7.406 12.498 ( 0.089 0.528 -8.634) 8.651 12.539 ( -0.066 2.242 -8.604) 8.892 13.381 ( 0.006 -0.441 5.017) 5.036 13.469 ( 0.014 3.167 5.324) 6.195 13.572 ( -0.120 0.295 -1.341) 1.378 13.704 ( -0.089 -3.259 -0.725) 3.340 13.791 ( 0.525 -0.963 -0.518) 1.213 13.841 ( -0.092 -1.168 -1.427) 1.846 13.869 ( 0.007 -1.421 -0.801) 1.631 13.952 ( -0.374 0.742 -0.952) 1.264 13.997 ( 0.068 0.010 -0.475) 0.480 14.071 ( 0.101 0.442 -0.298) 0.543 14.135 ( -0.100 2.463 0.582) 2.532 14.221 ( -0.297 1.235 0.911) 1.563 14.366 ( 0.821 -1.021 0.014) 1.310 14.475 ( -0.373 0.558 1.034) 1.233 14.565 ( -0.398 -1.449 1.894) 2.418 14.629 ( 0.303 -0.942 1.681) 1.951 15.235 ( -0.013 1.185 -2.315) 2.600 15.290 ( 0.008 1.385 -1.189) 1.825 ======================= Grid point 29 (20/50) ======================= q-point: ( 0.42 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 2.570 -2.370 -1.406) 3.768 2.007 ( -0.473 -1.610 5.130) 5.397 2.206 ( -0.786 1.811 5.676) 6.009 2.258 ( -0.590 1.485 6.994) 7.174 2.679 ( -4.983 8.858 1.969) 10.352 2.798 ( -2.710 2.611 4.740) 6.052 2.884 ( -4.320 -3.751 3.826) 6.882 2.952 ( -1.393 3.102 3.672) 5.005 2.975 ( -0.934 -1.099 1.018) 1.765 3.154 ( 2.710 0.634 0.593) 2.846 3.179 ( -0.317 2.229 -5.651) 6.083 3.223 ( -1.418 -0.254 -0.024) 1.441 3.269 ( 1.006 -1.088 -4.445) 4.686 3.321 ( -1.799 -1.100 1.189) 2.420 3.340 ( 1.758 2.117 -2.176) 3.508 3.413 ( 2.628 0.129 -0.837) 2.761 3.419 ( -0.534 0.878 -1.343) 1.691 3.513 ( -1.590 -2.627 -3.514) 4.667 3.663 ( 2.589 -1.373 -4.249) 5.161 3.822 ( -0.980 2.966 -1.310) 3.387 4.311 ( -5.168 -3.287 -5.790) 8.428 4.381 ( 4.906 -0.222 -1.667) 5.187 4.513 ( 1.103 -1.835 -1.518) 2.625 4.556 ( 1.562 2.778 1.860) 3.690 4.938 ( -1.136 1.883 -0.637) 2.289 4.964 ( -0.336 -1.259 2.825) 3.111 5.059 ( -0.734 0.654 0.851) 1.300 5.136 ( -4.160 -2.368 3.965) 6.216 5.154 ( 1.978 1.736 -0.262) 2.644 5.220 ( -2.525 2.325 2.178) 4.065 5.517 ( 0.458 1.771 8.371) 8.568 5.671 ( -4.237 3.807 13.110) 14.294 6.255 ( 6.518 1.640 -2.515) 7.176 6.337 ( -3.330 -7.557 0.980) 8.316 6.532 ( 11.680 -9.269 2.624) 15.140 6.756 ( 4.625 -3.540 -0.709) 5.867 7.361 ( -6.324 4.706 0.229) 7.886 7.448 ( -4.932 5.507 -0.840) 7.440 7.564 ( -1.099 1.906 7.452) 7.770 7.638 ( -1.533 1.509 5.138) 5.570 7.819 ( 3.394 -3.537 -5.284) 7.208 7.923 ( 1.450 -2.068 -7.021) 7.461 8.133 ( -0.254 0.578 -6.227) 6.259 8.183 ( -2.132 1.839 -3.016) 4.126 8.335 ( 1.610 0.390 -1.488) 2.227 8.377 ( 0.412 -1.211 -0.830) 1.525 8.545 ( -0.782 -0.976 -0.028) 1.251 8.607 ( 0.485 0.810 0.770) 1.219 8.718 ( 2.838 -3.175 2.430) 4.903 8.934 ( -1.387 1.457 2.321) 3.072 9.123 ( 1.249 -1.225 6.481) 6.713 9.155 ( 0.465 -0.435 5.694) 5.729 9.482 ( -1.665 0.141 -2.634) 3.119 9.497 ( 0.142 1.295 -2.278) 2.624 11.175 ( 1.297 -1.137 -0.242) 1.742 11.304 ( -1.144 0.985 0.624) 1.633 12.003 ( -0.392 -1.316 7.167) 7.297 12.008 ( 1.440 0.296 7.255) 7.402 12.506 ( -0.022 -0.039 -8.720) 8.720 12.567 ( -1.219 1.259 -8.661) 8.836 13.379 ( 0.572 -0.576 4.933) 5.000 13.506 ( -2.251 2.197 4.535) 5.519 13.600 ( 1.116 -0.630 -1.109) 1.694 13.636 ( 0.193 -0.525 0.450) 0.718 13.796 ( 0.533 -2.202 -0.037) 2.266 13.811 ( 2.576 -0.915 0.492) 2.778 13.855 ( 0.232 -0.478 -2.952) 3.000 13.954 ( -1.436 1.554 -1.136) 2.402 14.002 ( 0.436 -0.333 -0.746) 0.926 14.078 ( 1.257 -1.371 -0.357) 1.894 14.164 ( -2.733 2.850 0.707) 4.012 14.236 ( -2.126 2.489 -0.021) 3.274 14.368 ( 0.913 -1.901 1.008) 2.338 14.452 ( 1.743 -1.389 0.730) 2.345 14.573 ( -0.030 0.951 2.343) 2.529 14.607 ( 0.009 -0.727 1.877) 2.012 15.249 ( -0.070 0.081 -2.807) 2.809 15.309 ( -1.249 1.242 -1.760) 2.490 ======================= Grid point 32 (21/50) ======================= q-point: ( 0.42 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( -2.020 -3.526 20.165) 20.570 2.109 ( 0.420 6.540 20.686) 21.700 2.122 ( -1.349 -2.641 1.194) 3.197 2.194 ( 3.960 0.589 -5.824) 7.067 2.515 ( -0.177 0.867 0.499) 1.016 2.617 ( -4.206 3.956 2.335) 6.229 2.809 ( -2.992 -4.998 2.220) 6.234 2.942 ( 1.126 0.343 2.763) 3.004 3.022 ( -0.019 -0.321 -2.008) 2.033 3.115 ( 2.601 -1.111 -4.868) 5.630 3.197 ( 2.211 0.282 -1.564) 2.723 3.247 ( -1.224 2.163 -0.339) 2.508 3.255 ( -0.540 0.662 3.546) 3.648 3.321 ( -2.196 -2.332 0.137) 3.206 3.344 ( 3.334 -1.510 -1.851) 4.102 3.374 ( -0.192 2.207 -0.617) 2.299 3.445 ( 1.721 1.382 -0.393) 2.242 3.535 ( -2.980 0.944 0.902) 3.254 3.607 ( -2.067 3.800 -4.036) 5.916 3.794 ( -3.617 2.437 4.398) 6.194 4.266 ( -1.602 -2.225 0.525) 2.791 4.364 ( -1.612 2.711 -2.134) 3.808 4.504 ( 1.624 -1.361 0.046) 2.119 4.682 ( -0.115 0.897 1.176) 1.483 4.720 ( -6.422 4.875 8.957) 12.051 4.905 ( 2.305 1.849 0.330) 2.974 4.982 ( -3.616 0.778 -0.164) 3.702 5.081 ( 1.453 -1.609 -0.446) 2.213 5.174 ( 0.486 0.935 -0.355) 1.111 5.247 ( 1.761 -1.438 1.094) 2.523 5.293 ( -2.703 1.318 1.087) 3.197 6.036 ( 8.793 -9.302 6.142) 14.197 6.202 ( -0.666 2.131 -0.885) 2.402 6.574 ( 4.398 -7.649 -8.469) 12.230 6.872 ( 2.448 2.226 1.704) 3.722 6.946 ( 0.787 0.328 -1.113) 1.402 7.089 ( -3.510 -0.755 2.258) 4.242 7.302 ( 2.290 -1.241 0.679) 2.691 7.470 ( -2.447 2.663 6.872) 7.766 7.552 ( -2.636 2.067 4.201) 5.373 7.958 ( 2.759 -0.072 -4.069) 4.917 7.984 ( -0.824 -2.278 -2.239) 3.299 8.100 ( -1.375 0.912 -3.280) 3.672 8.141 ( 1.257 -0.746 -3.547) 3.837 8.292 ( -0.538 2.769 -1.609) 3.247 8.326 ( -2.956 1.731 -2.681) 4.350 8.561 ( 0.702 -1.191 0.957) 1.681 8.701 ( 2.721 -2.418 -0.970) 3.767 8.787 ( -1.301 0.833 -0.180) 1.556 8.883 ( 0.448 -0.224 3.453) 3.490 9.189 ( 1.292 -1.343 5.487) 5.794 9.202 ( 1.300 -1.117 6.224) 6.455 9.368 ( -2.292 2.036 -2.066) 3.697 9.521 ( 0.292 -0.204 -3.881) 3.897 11.216 ( -0.210 0.621 -0.770) 1.011 11.271 ( 0.432 -0.841 1.583) 1.844 11.976 ( -0.555 0.484 7.974) 8.008 12.092 ( 1.730 -1.622 6.887) 7.284 12.498 ( -1.242 0.280 -8.631) 8.725 12.502 ( -0.345 1.279 -8.552) 8.654 13.403 ( -0.542 0.504 5.129) 5.182 13.412 ( -0.697 0.727 5.329) 5.424 13.573 ( -0.636 0.714 -1.367) 1.668 13.735 ( 2.681 -2.519 -1.185) 3.865 13.822 ( -0.452 0.350 -1.753) 1.843 13.853 ( -1.038 -0.331 -1.150) 1.584 13.886 ( 0.167 0.536 -0.922) 1.080 13.929 ( 1.766 -0.957 -0.195) 2.018 14.007 ( -0.799 0.467 -0.706) 1.164 14.064 ( -1.567 1.706 0.335) 2.340 14.098 ( 0.569 -0.624 0.628) 1.052 14.205 ( 1.215 -0.976 1.503) 2.165 14.402 ( -1.495 -0.428 -0.159) 1.563 14.435 ( -0.417 2.059 0.528) 2.166 14.609 ( 1.624 -0.904 1.532) 2.409 14.629 ( 0.366 -1.074 1.585) 1.950 15.217 ( -1.281 1.295 -1.757) 2.531 15.273 ( 0.021 -0.028 -0.658) 0.659 ======================= Grid point 33 (22/50) ======================= q-point: (-0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -0.359 1.889 8.119) 8.344 2.144 ( 0.702 -2.972 0.961) 3.201 2.338 ( -0.307 5.221 -7.586) 9.214 2.404 ( -0.230 -0.153 -3.931) 3.941 2.635 ( -0.104 -2.464 -10.884) 11.160 2.661 ( 1.167 -4.536 -12.483) 13.333 2.840 ( -0.393 6.157 -1.896) 6.454 2.927 ( -0.959 -0.771 4.049) 4.232 3.019 ( -2.449 1.760 -1.645) 3.435 3.095 ( -0.417 1.210 2.452) 2.766 3.150 ( 3.869 1.339 1.543) 4.376 3.236 ( -2.160 -3.790 -0.144) 4.365 3.283 ( 0.326 2.073 0.865) 2.270 3.304 ( 4.061 -0.442 2.175) 4.628 3.343 ( -1.937 0.404 2.401) 3.111 3.380 ( -2.713 -4.007 1.223) 4.991 3.401 ( 0.664 -0.185 -0.655) 0.950 3.471 ( 2.688 -0.783 -0.024) 2.800 3.566 ( -0.498 -3.086 -0.547) 3.173 3.838 ( -0.999 3.989 -0.536) 4.147 4.243 ( -1.283 0.287 2.067) 2.450 4.310 ( 1.091 -5.019 1.135) 5.260 4.571 ( 2.878 2.708 0.657) 4.006 4.633 ( -3.391 0.765 3.474) 4.915 4.855 ( 1.351 -5.076 -3.585) 6.359 4.988 ( 0.075 -0.366 -3.673) 3.692 5.038 ( -0.761 -1.630 -14.611) 14.721 5.076 ( -0.082 2.203 -1.277) 2.548 5.162 ( 0.178 -1.084 0.525) 1.218 5.261 ( 0.118 -0.222 -1.508) 1.529 5.303 ( -0.208 -4.150 -3.406) 5.373 6.100 ( -0.264 3.071 5.286) 6.119 6.206 ( 0.957 4.826 2.376) 5.463 6.489 ( -1.377 7.628 6.111) 9.871 6.783 ( 1.460 -2.401 6.962) 7.508 6.822 ( -0.431 -3.422 6.533) 7.388 7.239 ( -0.578 2.304 -8.988) 9.297 7.413 ( 0.651 2.174 -3.380) 4.072 7.549 ( -0.928 -4.536 -4.535) 6.481 7.601 ( 0.518 -4.135 -5.849) 7.182 7.904 ( 0.585 3.496 4.493) 5.723 7.929 ( -0.528 1.927 5.456) 5.811 8.020 ( 0.051 -1.057 2.348) 2.575 8.133 ( -0.361 1.922 0.111) 1.958 8.238 ( 0.340 -1.444 -0.648) 1.619 8.290 ( 0.095 -4.504 -1.547) 4.763 8.583 ( -0.147 3.459 0.589) 3.512 8.701 ( -0.080 0.873 2.315) 2.475 8.742 ( 0.123 -1.814 1.051) 2.100 8.952 ( -0.009 0.436 -2.322) 2.362 9.279 ( 0.107 -0.063 1.090) 1.097 9.319 ( -0.682 0.444 -0.830) 1.163 9.325 ( 0.580 1.995 -5.423) 5.808 9.439 ( -0.012 -2.105 3.104) 3.751 11.187 ( 0.031 -0.294 1.306) 1.340 11.311 ( -0.031 0.754 -1.085) 1.322 12.139 ( -0.037 0.275 -8.741) 8.746 12.249 ( 0.165 1.962 -6.398) 6.694 12.318 ( -0.461 -0.714 8.024) 8.069 12.331 ( 0.336 -1.787 7.559) 7.775 13.477 ( -0.140 0.268 -3.828) 3.840 13.501 ( 0.175 -1.942 -3.692) 4.175 13.525 ( -0.003 -0.422 2.668) 2.701 13.738 ( 0.143 2.997 2.004) 3.608 13.788 ( -0.590 0.166 1.033) 1.201 13.810 ( 0.264 -0.256 1.110) 1.169 13.860 ( 0.136 -1.973 1.573) 2.527 13.952 ( 0.076 1.331 -0.053) 1.334 13.989 ( 0.001 -0.235 0.270) 0.358 14.039 ( -0.073 -2.145 -0.178) 2.153 14.166 ( 0.002 2.510 -3.313) 4.156 14.244 ( 0.077 1.349 -0.506) 1.442 14.373 ( -0.203 0.228 0.570) 0.647 14.434 ( 0.139 -3.884 -0.363) 3.903 14.634 ( 0.009 2.157 -0.013) 2.157 14.657 ( -0.016 0.146 0.014) 0.148 15.181 ( 0.003 -1.049 0.224) 1.073 15.274 ( -0.002 0.358 -0.394) 0.532 ======================= Grid point 35 (23/50) ======================= q-point: (-0.35 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -1.163 5.850 0.236) 5.969 2.189 ( -6.712 0.220 -5.138) 8.455 2.262 ( 6.019 -0.884 -0.567) 6.110 2.310 ( -1.299 -5.017 -3.915) 6.495 2.707 ( -3.033 -1.871 -4.121) 5.448 2.732 ( 8.104 -1.017 -2.479) 8.536 2.838 ( 1.643 3.386 0.605) 3.812 2.928 ( 0.909 -1.654 1.272) 2.276 3.022 ( 0.155 0.442 -4.055) 4.082 3.077 ( 0.181 -1.403 0.578) 1.528 3.152 ( 0.966 5.479 -0.392) 5.577 3.222 ( -1.052 -1.546 2.502) 3.124 3.231 ( -1.641 -1.305 3.425) 4.016 3.305 ( 1.756 0.386 0.695) 1.928 3.363 ( 2.179 0.891 -2.941) 3.767 3.399 ( -0.218 0.118 0.021) 0.248 3.437 ( -3.032 1.151 2.617) 4.167 3.472 ( -1.517 -2.718 1.033) 3.280 3.627 ( -0.635 1.761 2.212) 2.898 3.777 ( 1.417 -2.469 1.611) 3.271 4.204 ( -0.880 -0.657 -0.037) 1.098 4.364 ( 1.030 -5.887 2.112) 6.338 4.510 ( 0.981 1.651 0.288) 1.942 4.625 ( -2.690 0.296 0.633) 2.780 4.957 ( -0.247 2.223 -1.522) 2.705 4.981 ( 0.864 1.918 0.684) 2.212 5.025 ( 0.113 -0.534 -1.476) 1.573 5.129 ( 2.005 -1.191 -2.089) 3.131 5.183 ( 0.660 1.483 -1.090) 1.955 5.241 ( -0.749 0.337 -1.004) 1.298 5.544 ( 8.858 7.220 -10.328) 15.404 5.923 ( -6.415 -4.993 -0.280) 8.134 6.172 ( -1.516 -0.797 6.513) 6.734 6.293 ( -1.187 -3.534 1.182) 3.911 6.851 ( -5.353 7.162 -2.272) 9.225 6.906 ( -3.124 6.503 -0.868) 7.266 7.190 ( 4.705 -5.177 -0.257) 7.001 7.299 ( 2.383 -9.075 1.385) 9.485 7.673 ( 1.869 1.887 -3.496) 4.390 7.691 ( 3.241 0.971 -6.909) 7.693 7.818 ( -3.359 -0.409 5.304) 6.292 7.856 ( -2.892 -1.099 3.268) 4.500 8.041 ( 0.266 0.655 2.748) 2.837 8.099 ( 0.739 -1.223 0.938) 1.709 8.311 ( 0.894 2.779 1.290) 3.192 8.371 ( 0.679 -0.177 -0.217) 0.734 8.531 ( -0.296 1.510 -0.033) 1.539 8.641 ( -1.171 -2.707 0.221) 2.958 8.804 ( -0.780 3.408 -0.784) 3.583 8.932 ( 0.725 -1.934 -0.922) 2.262 9.247 ( -1.086 0.082 -3.339) 3.512 9.283 ( -1.360 -0.872 -4.336) 4.627 9.371 ( 2.344 1.854 2.690) 4.021 9.454 ( 0.008 -1.232 2.512) 2.798 11.202 ( -0.671 1.483 0.303) 1.655 11.284 ( 0.481 -1.745 -0.325) 1.839 12.144 ( 0.245 0.974 -7.860) 7.923 12.199 ( -1.921 -0.832 -7.916) 8.188 12.332 ( 0.196 0.648 8.666) 8.692 12.371 ( 1.610 -0.568 7.877) 8.060 13.479 ( -0.633 1.016 -3.615) 3.808 13.526 ( 1.024 -0.744 -1.027) 1.630 13.567 ( 1.374 1.550 0.886) 2.252 13.653 ( -1.663 -2.324 1.115) 3.067 13.807 ( 0.177 2.136 -0.232) 2.155 13.827 ( -0.675 1.382 0.732) 1.703 13.874 ( -0.982 -0.329 -0.016) 1.036 13.914 ( 0.382 -2.136 0.544) 2.237 14.001 ( -0.192 0.931 0.161) 0.964 14.094 ( 0.114 0.916 -0.315) 0.975 14.105 ( 1.076 -1.777 0.319) 2.102 14.210 ( 0.232 -1.983 -0.271) 2.015 14.399 ( -0.297 2.662 -0.525) 2.730 14.484 ( 0.329 -0.865 -0.315) 0.977 14.601 ( -0.387 0.659 -0.544) 0.938 14.639 ( -0.290 -0.958 -0.745) 1.247 15.210 ( 0.249 0.958 0.943) 1.367 15.262 ( 0.373 -0.996 0.562) 1.203 ======================= Grid point 36 (24/50) ======================= q-point: (-0.35 -0.10 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -6.019 2.200 0.638) 6.441 2.183 ( -0.388 1.715 -3.955) 4.328 2.231 ( 2.112 0.116 -3.575) 4.154 2.361 ( 4.514 -0.724 -1.640) 4.857 2.627 ( 0.963 -2.199 -7.772) 8.134 2.787 ( 0.001 -2.918 -1.364) 3.221 2.847 ( -2.347 -1.604 3.953) 4.869 2.958 ( 2.542 1.921 3.416) 4.672 3.039 ( -1.394 -3.212 -2.332) 4.207 3.048 ( 3.351 -1.336 -4.091) 5.454 3.174 ( -5.227 0.939 1.647) 5.560 3.208 ( 1.187 1.160 1.827) 2.469 3.238 ( -0.927 0.417 4.028) 4.154 3.301 ( -0.400 0.654 0.242) 0.804 3.354 ( 0.066 -1.448 -3.815) 4.081 3.380 ( -0.422 -0.055 -0.282) 0.511 3.444 ( 4.081 -0.223 -1.742) 4.442 3.472 ( -1.869 1.019 4.637) 5.102 3.609 ( -2.372 -1.697 0.563) 2.970 3.774 ( 2.146 2.894 1.295) 3.828 4.249 ( 2.216 1.026 4.650) 5.252 4.346 ( 5.463 -1.392 -0.150) 5.639 4.490 ( -3.058 -1.161 -1.154) 3.469 4.623 ( 0.296 2.744 0.181) 2.766 4.932 ( -3.304 -0.686 -2.491) 4.194 5.001 ( -0.176 0.249 1.022) 1.067 5.043 ( -0.018 -1.213 1.039) 1.597 5.123 ( 1.546 -0.703 -2.618) 3.121 5.188 ( -1.349 -1.153 -1.087) 2.081 5.245 ( -0.539 0.590 -0.738) 1.088 5.549 ( -7.236 -9.221 -10.654) 15.839 5.926 ( 5.426 6.774 0.139) 8.680 6.123 ( -0.064 1.064 2.613) 2.822 6.343 ( 4.524 1.805 5.756) 7.540 6.847 ( -6.586 3.891 -3.915) 8.593 6.880 ( -7.606 3.936 -1.839) 8.759 7.210 ( 5.284 -4.328 1.425) 6.977 7.299 ( 8.978 -2.332 1.322) 9.369 7.675 ( -0.984 -2.419 -7.543) 7.982 7.684 ( -1.968 -2.332 -2.782) 4.129 7.810 ( 0.029 3.114 3.833) 4.939 7.866 ( 1.557 2.719 4.494) 5.478 8.039 ( -0.852 -0.159 2.665) 2.803 8.104 ( 1.635 -0.695 1.292) 2.196 8.298 ( -3.112 -0.535 0.131) 3.161 8.371 ( -0.058 -1.283 -0.072) 1.287 8.539 ( -1.325 0.480 0.691) 1.569 8.639 ( 2.799 1.209 0.059) 3.049 8.803 ( -3.452 0.725 -0.821) 3.621 8.932 ( 1.930 -0.706 -0.914) 2.249 9.256 ( 0.090 0.774 -2.725) 2.834 9.268 ( 0.338 1.535 -4.688) 4.945 9.382 ( -1.530 -2.475 2.643) 3.931 9.450 ( 1.284 0.261 2.329) 2.673 11.199 ( -1.482 0.640 0.070) 1.616 11.287 ( 1.746 -0.450 -0.090) 1.806 12.149 ( -1.010 -0.528 -8.089) 8.169 12.191 ( 0.747 2.154 -7.223) 7.575 12.340 ( -0.568 0.203 7.849) 7.873 12.366 ( 0.604 -1.960 8.222) 8.473 13.482 ( -1.016 0.794 -3.709) 3.927 13.523 ( 0.739 -1.194 -0.964) 1.703 13.564 ( -1.540 -1.280 0.747) 2.138 13.655 ( 2.231 1.566 1.170) 2.966 13.818 ( -2.017 -0.303 0.250) 2.055 13.826 ( -1.495 0.684 1.143) 2.002 13.866 ( 0.432 1.184 -0.600) 1.396 13.910 ( 2.019 -0.495 0.239) 2.093 14.002 ( -0.911 0.218 0.278) 0.977 14.096 ( 0.145 -0.188 -0.596) 0.642 14.104 ( 0.728 -0.949 0.553) 1.318 14.209 ( 1.937 -0.259 -0.407) 1.996 14.404 ( -2.557 0.350 0.055) 2.581 14.481 ( 0.894 -0.467 -0.662) 1.207 14.598 ( -0.665 0.559 -0.879) 1.236 14.642 ( 0.941 0.192 -0.463) 1.067 15.210 ( -0.959 -0.249 0.920) 1.352 15.262 ( 0.995 -0.373 0.580) 1.211 ======================= Grid point 37 (25/50) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 0.000 0.000 -33.279) 33.279 1.417 ( 0.000 0.000 -33.279) 33.279 2.110 ( 0.000 0.000 -0.672) 0.672 2.498 ( 0.000 0.000 -51.934) 51.934 2.502 ( -0.000 -0.000 8.740) 8.740 2.525 ( -0.000 -0.000 2.051) 2.051 2.525 ( -0.000 -0.000 2.051) 2.051 2.934 ( -0.000 -0.000 0.222) 0.222 2.956 ( 0.000 0.000 -3.913) 3.913 2.956 ( 0.000 0.000 -3.913) 3.913 3.161 ( -0.000 -0.000 5.260) 5.260 3.187 ( 0.000 0.000 -4.648) 4.648 3.316 ( -0.000 -0.000 2.103) 2.103 3.316 ( -0.000 -0.000 2.103) 2.103 3.334 ( -0.000 -0.000 0.822) 0.822 3.414 ( -0.000 -0.000 0.888) 0.888 3.473 ( -0.000 -0.000 3.125) 3.125 3.473 ( -0.000 -0.000 3.125) 3.125 3.577 ( -0.000 -0.000 3.777) 3.777 3.692 ( -0.000 -0.000 7.568) 7.568 4.389 ( -0.000 -0.000 2.336) 2.336 4.389 ( -0.000 -0.000 2.336) 2.336 4.421 ( -0.000 -0.000 5.191) 5.191 4.700 ( -0.000 -0.000 0.321) 0.321 4.700 ( -0.000 -0.000 0.321) 0.321 4.881 ( -0.000 -0.000 3.413) 3.413 4.888 ( 0.000 0.000 -3.704) 3.704 5.186 ( -0.000 -0.000 0.349) 0.349 5.186 ( -0.000 -0.000 0.349) 0.349 5.191 ( 0.000 0.000 -3.325) 3.325 5.340 ( -0.000 -0.000 2.280) 2.280 6.061 ( 0.000 0.000 -5.901) 5.901 6.187 ( 0.000 0.000 -5.279) 5.279 6.868 ( 0.000 0.000 -6.023) 6.023 6.901 ( -0.000 -0.000 8.850) 8.850 7.016 ( -0.000 -0.000 3.361) 3.361 7.016 ( -0.000 -0.000 3.361) 3.361 7.192 ( 0.000 0.000 -7.733) 7.733 7.378 ( 0.000 0.000 -3.349) 3.349 7.378 ( 0.000 0.000 -3.349) 3.349 7.986 ( -0.000 -0.000 0.117) 0.117 7.986 ( -0.000 -0.000 0.117) 0.117 8.166 ( 0.000 0.000 -0.314) 0.314 8.184 ( -0.000 -0.000 6.972) 6.972 8.384 ( -0.000 -0.000 5.961) 5.961 8.384 ( -0.000 -0.000 5.961) 5.961 8.516 ( 0.000 0.000 -4.022) 4.022 8.781 ( 0.000 0.000 -5.755) 5.755 8.807 ( -0.000 -0.000 1.878) 1.878 8.807 ( -0.000 -0.000 1.878) 1.878 9.111 ( 0.000 0.000 -6.099) 6.099 9.111 ( 0.000 0.000 -6.099) 6.099 9.349 ( -0.000 -0.000 1.502) 1.502 9.599 ( -0.000 -0.000 3.392) 3.392 11.213 ( 0.000 0.000 -0.278) 0.278 11.240 ( 0.000 0.000 -2.305) 2.305 11.824 ( 0.000 0.000 -6.342) 6.342 12.013 ( 0.000 0.000 -5.341) 5.341 12.643 ( -0.000 -0.000 8.211) 8.211 12.643 ( -0.000 -0.000 8.211) 8.211 13.277 ( 0.000 0.000 -6.364) 6.364 13.277 ( 0.000 0.000 -6.364) 6.364 13.584 ( -0.000 -0.000 0.686) 0.686 13.854 ( -0.000 -0.000 2.189) 2.189 13.854 ( -0.000 -0.000 2.189) 2.189 13.855 ( 0.000 0.000 -1.069) 1.069 13.885 ( -0.000 -0.000 1.863) 1.863 13.982 ( -0.000 -0.000 0.246) 0.246 14.002 ( -0.000 -0.000 0.082) 0.082 14.002 ( -0.000 -0.000 0.082) 0.082 14.084 ( 0.000 0.000 -0.574) 0.574 14.188 ( 0.000 0.000 -2.275) 2.275 14.412 ( -0.000 -0.000 1.225) 1.225 14.412 ( -0.000 -0.000 1.225) 1.225 14.605 ( 0.000 0.000 -2.597) 2.597 14.605 ( 0.000 0.000 -2.597) 2.597 15.215 ( -0.000 -0.000 1.693) 1.693 15.279 ( -0.000 -0.000 0.498) 0.498 ======================= Grid point 38 (26/50) ======================= q-point: (-0.11 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 2.451 10.835 -23.986) 26.433 1.636 ( 14.383 2.848 -25.736) 29.619 2.112 ( -1.571 -0.717 -0.324) 1.757 2.328 ( -7.161 -7.287 6.850) 12.300 2.520 ( -0.269 -0.917 0.513) 1.084 2.591 ( 0.566 2.548 -2.615) 3.695 2.759 ( -5.222 1.527 -4.498) 7.059 2.874 ( 6.817 4.017 -9.915) 12.685 2.988 ( 9.692 10.815 -13.146) 19.589 3.027 ( -2.197 -3.526 -1.930) 4.581 3.169 ( 2.599 0.504 -2.588) 3.703 3.217 ( 1.526 1.255 1.812) 2.681 3.301 ( 1.416 -2.285 -0.153) 2.692 3.329 ( -0.141 2.221 1.552) 2.713 3.335 ( -2.620 0.077 2.923) 3.926 3.392 ( 2.375 -0.480 0.153) 2.427 3.467 ( 0.975 -1.421 2.216) 2.807 3.520 ( 0.236 1.209 1.523) 1.959 3.708 ( 0.657 2.129 5.667) 6.089 3.754 ( 5.095 4.590 1.725) 7.071 4.273 ( -0.114 0.469 2.019) 2.076 4.369 ( -1.771 2.547 0.864) 3.221 4.583 ( 2.223 1.582 6.621) 7.161 4.647 ( 2.001 -3.201 -0.716) 3.842 4.673 ( -1.769 0.832 -1.432) 2.423 4.915 ( 0.315 -1.558 0.599) 1.699 4.964 ( 2.362 3.287 -1.496) 4.315 5.086 ( -3.381 -1.336 -0.038) 3.636 5.168 ( 0.213 -1.769 -1.058) 2.072 5.233 ( 0.505 -1.416 -0.872) 1.738 5.280 ( -2.267 0.427 0.239) 2.319 5.884 ( -10.690 -11.456 -8.762) 17.952 6.166 ( 2.259 3.055 -3.857) 5.414 6.709 ( -7.962 -7.243 4.076) 11.510 6.829 ( 1.935 -3.501 -1.730) 4.358 6.932 ( -5.233 -0.059 -0.546) 5.262 7.103 ( 2.947 2.968 2.460) 4.853 7.285 ( 4.140 2.123 -1.586) 4.916 7.359 ( -0.280 0.272 -4.101) 4.120 7.463 ( 1.144 1.786 -4.957) 5.392 8.007 ( -0.866 2.061 1.561) 2.727 8.056 ( 2.559 0.159 4.789) 5.433 8.170 ( 0.074 0.667 3.965) 4.022 8.189 ( 1.776 0.729 0.818) 2.086 8.348 ( -0.403 -1.632 3.854) 4.204 8.405 ( 0.236 0.902 4.313) 4.413 8.531 ( 0.552 1.157 -1.521) 1.989 8.702 ( -2.001 -3.219 -1.321) 4.014 8.787 ( -2.455 1.441 -0.257) 2.858 8.824 ( 1.272 -1.487 -1.729) 2.611 9.076 ( -0.636 -1.829 -5.925) 6.234 9.078 ( -1.823 -0.642 -6.126) 6.424 9.404 ( 2.203 2.349 1.640) 3.614 9.586 ( -0.909 -1.005 2.605) 2.936 11.222 ( 0.832 -0.141 -0.159) 0.859 11.239 ( -0.476 0.481 -1.596) 1.734 11.836 ( 0.709 0.778 -6.186) 6.275 11.970 ( -1.753 -1.830 -5.408) 5.972 12.663 ( 0.664 0.897 8.205) 8.280 12.668 ( 0.963 0.743 8.414) 8.501 13.290 ( 0.966 0.058 -6.380) 6.453 13.295 ( 0.106 1.059 -6.609) 6.694 13.591 ( 0.540 0.404 0.489) 0.833 13.745 ( -2.824 -2.941 -0.059) 4.078 13.862 ( -0.637 1.325 1.868) 2.377 13.873 ( 1.032 -1.061 1.096) 1.842 13.909 ( -1.041 0.555 1.425) 1.850 13.935 ( -0.319 -1.506 0.472) 1.610 14.021 ( 0.899 1.359 0.596) 1.735 14.061 ( 1.756 0.397 0.123) 1.805 14.099 ( 0.340 1.226 0.532) 1.379 14.173 ( -0.450 -0.726 -1.537) 1.758 14.405 ( -1.575 1.235 0.216) 2.013 14.434 ( 1.821 -0.704 0.485) 2.011 14.570 ( -0.382 -2.027 -2.322) 3.106 14.588 ( -1.456 0.128 -2.378) 2.791 15.254 ( 1.416 1.437 1.857) 2.742 15.287 ( 0.441 0.417 0.606) 0.858 ======================= Grid point 39 (27/50) ======================= q-point: (-0.11 -0.11 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( -8.765 -9.144 -2.584) 12.927 1.909 ( 8.765 9.144 -2.584) 12.927 1.990 ( -9.933 -5.395 -12.677) 16.985 1.990 ( 9.933 5.395 -12.677) 16.985 2.555 ( -3.572 -0.856 -0.193) 3.678 2.555 ( 3.572 0.856 -0.193) 3.678 2.793 ( -3.087 -3.682 -6.899) 8.407 2.793 ( 3.087 3.682 -6.899) 8.407 3.173 ( -1.884 -3.580 -1.097) 4.192 3.173 ( 1.884 3.580 -1.097) 4.192 3.199 ( -0.951 -0.128 4.526) 4.627 3.199 ( 0.951 0.128 4.526) 4.627 3.298 ( 0.419 -2.197 2.219) 3.151 3.298 ( -0.419 2.197 2.219) 3.151 3.410 ( -0.152 -3.249 1.629) 3.638 3.410 ( 0.152 3.249 1.629) 3.638 3.517 ( -4.986 -1.277 0.733) 5.199 3.517 ( 4.986 1.277 0.733) 5.199 3.798 ( -2.185 -2.394 0.575) 3.292 3.798 ( 2.185 2.394 0.575) 3.292 4.417 ( -2.522 -5.503 3.210) 6.852 4.417 ( 2.522 5.503 3.210) 6.852 4.549 ( -1.847 -8.505 0.081) 8.703 4.549 ( 1.847 8.505 0.081) 8.703 4.868 ( -2.694 -4.886 -2.321) 6.043 4.868 ( 2.694 4.886 -2.321) 6.043 5.001 ( -1.316 -2.747 -3.725) 4.812 5.001 ( 1.316 2.747 -3.725) 4.812 5.152 ( -1.982 -1.351 -1.018) 2.605 5.152 ( 1.982 1.351 -1.018) 2.605 5.409 ( -7.821 -7.267 -5.342) 11.938 5.409 ( 7.821 7.267 -5.342) 11.938 6.374 ( -6.966 -7.285 -1.234) 10.155 6.374 ( 6.966 7.285 -1.234) 10.155 6.853 ( -0.464 -1.416 -0.534) 1.583 6.853 ( 0.464 1.416 -0.534) 1.583 7.231 ( -1.717 -3.853 1.521) 4.484 7.231 ( 1.717 3.853 1.521) 4.484 7.459 ( -0.980 -2.394 -5.171) 5.782 7.459 ( 0.980 2.394 -5.171) 5.782 8.031 ( 0.059 -1.641 4.895) 5.163 8.031 ( -0.059 1.641 4.895) 5.163 8.213 ( -0.518 -0.979 4.165) 4.310 8.213 ( 0.518 0.979 4.165) 4.310 8.381 ( -2.713 -0.970 0.634) 2.950 8.381 ( 2.713 0.970 0.634) 2.950 8.599 ( -1.464 -3.026 1.004) 3.508 8.599 ( 1.464 3.026 1.004) 3.508 8.795 ( 1.811 -3.462 -2.607) 4.697 8.795 ( -1.811 3.462 -2.607) 4.697 9.045 ( 0.982 -0.969 -6.152) 6.305 9.045 ( -0.982 0.969 -6.152) 6.305 9.510 ( -2.339 -2.660 1.806) 3.976 9.510 ( 2.339 2.660 1.806) 3.976 11.236 ( 1.371 -1.125 -0.448) 1.829 11.236 ( -1.371 1.125 -0.448) 1.829 11.890 ( -1.705 -1.897 -5.728) 6.270 11.890 ( 1.705 1.897 -5.728) 6.270 12.687 ( 0.698 -0.823 8.384) 8.453 12.687 ( -0.698 0.823 8.384) 8.453 13.306 ( 1.288 -1.235 -6.645) 6.881 13.306 ( -1.288 1.235 -6.645) 6.881 13.640 ( -2.026 -1.903 -0.101) 2.782 13.640 ( 2.026 1.903 -0.101) 2.782 13.874 ( 1.607 -1.850 1.233) 2.743 13.874 ( -1.607 1.850 1.233) 2.743 13.902 ( 1.498 -1.871 1.042) 2.613 13.902 ( -1.498 1.871 1.042) 2.613 14.066 ( 0.576 -1.713 0.997) 2.064 14.066 ( -0.576 1.713 0.997) 2.064 14.142 ( 0.067 -1.816 -0.103) 1.820 14.142 ( -0.067 1.816 -0.103) 1.820 14.419 ( 0.744 -2.496 -0.873) 2.747 14.419 ( -0.744 2.496 -0.873) 2.747 14.559 ( -1.301 0.216 -1.989) 2.387 14.559 ( 1.301 -0.216 -1.989) 2.387 15.295 ( -0.046 -0.566 1.631) 1.728 15.295 ( 0.046 0.566 1.631) 1.728 ======================= Grid point 42 (28/50) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -8.542 36.299 0.000) 37.290 0.816 ( 0.066 38.234 0.000) 38.234 1.207 ( 4.960 54.993 0.000) 55.217 2.182 ( -0.238 -1.378 -0.000) 1.398 2.584 ( 1.331 -6.455 -0.000) 6.591 2.603 ( -3.607 -1.304 -0.000) 3.835 2.645 ( 3.221 2.855 0.000) 4.304 2.720 ( 4.212 -3.152 0.000) 5.261 2.914 ( -3.849 6.874 0.000) 7.878 3.057 ( -1.795 0.214 -0.000) 1.808 3.107 ( 2.957 -10.052 -0.000) 10.478 3.128 ( -1.265 8.506 0.000) 8.600 3.308 ( -0.405 -0.676 -0.000) 0.788 3.327 ( -0.029 1.103 0.000) 1.103 3.374 ( -0.370 -1.439 -0.000) 1.486 3.419 ( 1.009 -1.538 -0.000) 1.840 3.574 ( -2.398 -3.616 -0.000) 4.339 3.675 ( 1.902 3.085 0.000) 3.624 3.760 ( -0.328 1.724 0.000) 1.755 3.873 ( -0.056 -2.552 -0.000) 2.553 4.380 ( 0.728 -4.226 -0.000) 4.289 4.476 ( 0.472 4.126 0.000) 4.153 4.559 ( -1.545 -3.956 -0.000) 4.247 4.675 ( 1.028 -2.237 -0.000) 2.462 4.765 ( -0.031 4.119 0.000) 4.119 4.825 ( -0.567 3.132 0.000) 3.183 4.908 ( -0.108 1.876 0.000) 1.879 5.119 ( -0.112 -5.689 -0.000) 5.690 5.129 ( 0.269 1.627 0.000) 1.649 5.194 ( 0.709 0.703 0.000) 0.998 5.366 ( 0.051 -3.155 -0.000) 3.155 5.832 ( -2.846 -4.650 -0.000) 5.452 5.961 ( 2.263 -7.254 -0.000) 7.599 6.770 ( -0.711 0.925 0.000) 1.167 6.826 ( -0.503 -15.431 -0.000) 15.439 7.057 ( 2.122 -4.334 -0.000) 4.826 7.182 ( 2.838 2.352 0.000) 3.686 7.211 ( -2.170 0.196 -0.000) 2.178 7.231 ( -2.517 6.490 0.000) 6.961 7.304 ( 0.656 5.820 0.000) 5.857 8.050 ( 2.847 2.128 0.000) 3.555 8.098 ( -2.638 6.841 0.000) 7.332 8.162 ( -0.176 1.060 0.000) 1.074 8.318 ( 0.126 -2.624 -0.000) 2.627 8.403 ( -0.200 -1.222 -0.000) 1.239 8.511 ( -0.743 -0.847 -0.000) 1.127 8.541 ( 1.029 1.420 0.000) 1.754 8.587 ( 0.066 -0.143 -0.000) 0.158 8.866 ( 0.642 -4.137 -0.000) 4.186 8.867 ( 0.214 -3.288 -0.000) 3.295 8.900 ( -0.723 -0.997 -0.000) 1.231 8.926 ( -0.260 -0.432 -0.000) 0.504 9.413 ( 0.059 2.760 0.000) 2.761 9.649 ( -0.033 -1.199 -0.000) 1.199 11.194 ( 0.019 0.531 0.000) 0.531 11.205 ( -0.043 0.786 0.000) 0.787 11.691 ( 0.032 1.031 0.000) 1.032 11.877 ( -0.021 -2.024 -0.000) 2.024 12.919 ( -0.205 2.285 0.000) 2.294 12.925 ( 0.253 1.494 0.000) 1.515 13.048 ( 0.380 -0.689 -0.000) 0.787 13.059 ( -0.414 0.267 -0.000) 0.493 13.596 ( -0.191 0.069 -0.000) 0.203 13.773 ( -0.105 -3.622 -0.000) 3.623 13.865 ( 0.669 -2.461 -0.000) 2.551 13.933 ( 0.356 -3.303 -0.000) 3.322 13.961 ( -2.319 2.024 -0.000) 3.078 13.988 ( 1.741 3.184 0.000) 3.629 13.999 ( 1.084 0.438 0.000) 1.169 14.052 ( -1.689 1.894 -0.000) 2.538 14.097 ( 0.590 1.056 0.000) 1.209 14.146 ( -0.066 0.345 0.000) 0.351 14.448 ( 1.743 -2.034 0.000) 2.679 14.472 ( -1.682 0.232 -0.000) 1.698 14.482 ( -0.693 -2.577 -0.000) 2.669 14.563 ( 0.557 -0.880 -0.000) 1.042 15.260 ( 0.029 2.544 0.000) 2.545 15.279 ( -0.024 2.266 0.000) 2.266 ======================= Grid point 43 (29/50) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 4.020 27.191 0.000) 27.486 1.734 ( 14.600 28.408 0.000) 31.940 2.008 ( -10.854 -4.457 -0.000) 11.733 2.229 ( 5.062 11.815 0.000) 12.854 2.442 ( -4.375 -3.954 -0.000) 5.896 2.486 ( -8.760 -2.783 -0.000) 9.191 2.601 ( -7.054 -8.325 -0.000) 10.912 2.754 ( -8.511 4.468 -0.000) 9.612 3.079 ( 7.176 6.722 0.000) 9.833 3.130 ( 10.789 15.373 0.000) 18.781 3.191 ( 5.142 6.625 0.000) 8.386 3.265 ( 2.893 1.811 0.000) 3.413 3.308 ( 2.437 0.601 0.000) 2.510 3.338 ( -0.134 0.550 0.000) 0.566 3.363 ( 1.353 0.247 0.000) 1.376 3.414 ( 0.090 -0.110 0.000) 0.143 3.480 ( 1.121 -4.395 -0.000) 4.536 3.642 ( -5.570 -5.746 -0.000) 8.002 3.756 ( 0.867 2.596 0.000) 2.737 3.764 ( -1.300 -8.181 -0.000) 8.284 4.413 ( -1.296 -5.037 -0.000) 5.201 4.478 ( 6.928 1.245 0.000) 7.039 4.573 ( -2.670 7.691 0.000) 8.141 4.574 ( -2.358 -4.174 -0.000) 4.794 4.839 ( 3.440 0.389 0.000) 3.462 4.926 ( 1.122 -4.011 -0.000) 4.165 4.939 ( 3.063 3.361 0.000) 4.548 5.020 ( -0.298 -0.935 -0.000) 0.982 5.150 ( -9.805 0.439 -0.000) 9.815 5.213 ( 2.306 1.298 0.000) 2.646 5.234 ( -7.302 0.593 -0.000) 7.326 5.380 ( -7.914 -10.855 -0.000) 13.433 6.066 ( 12.716 -2.005 0.000) 12.873 6.401 ( -3.502 -17.241 -0.000) 17.593 6.805 ( 1.979 1.791 0.000) 2.669 6.970 ( -2.198 -3.394 -0.000) 4.044 7.208 ( 1.316 -1.065 0.000) 1.693 7.288 ( 3.053 -1.037 0.000) 3.224 7.321 ( -3.158 7.090 0.000) 7.761 7.398 ( -2.124 5.193 0.000) 5.611 8.160 ( -1.597 4.588 0.000) 4.858 8.161 ( -1.411 -1.616 -0.000) 2.145 8.271 ( 6.458 5.277 0.000) 8.340 8.274 ( 0.106 1.213 0.000) 1.217 8.333 ( -1.863 -2.718 -0.000) 3.295 8.477 ( -1.314 -1.299 -0.000) 1.848 8.600 ( 1.757 -0.658 0.000) 1.876 8.620 ( 2.189 2.239 0.000) 3.132 8.763 ( -0.327 -5.606 -0.000) 5.615 8.782 ( 0.667 -5.283 -0.000) 5.325 8.839 ( -1.496 -0.113 -0.000) 1.500 8.902 ( -1.423 0.376 -0.000) 1.472 9.501 ( 1.830 3.078 0.000) 3.581 9.592 ( -1.827 -2.313 -0.000) 2.947 11.215 ( 0.385 0.744 0.000) 0.838 11.220 ( 0.064 0.320 0.000) 0.327 11.735 ( 1.312 1.734 0.000) 2.175 11.807 ( -1.536 -2.505 -0.000) 2.939 12.953 ( 0.383 2.065 0.000) 2.100 13.015 ( 1.604 2.754 0.000) 3.187 13.019 ( -1.766 -0.619 -0.000) 1.871 13.053 ( -0.312 -0.663 -0.000) 0.733 13.602 ( 0.827 0.484 0.000) 0.958 13.669 ( -1.810 -2.893 -0.000) 3.412 13.858 ( 2.767 -2.372 0.000) 3.644 13.874 ( 0.934 -3.270 -0.000) 3.401 13.950 ( -2.215 2.220 -0.000) 3.136 14.002 ( -2.721 2.161 -0.000) 3.475 14.071 ( 0.792 -0.049 0.000) 0.794 14.080 ( 0.880 1.929 0.000) 2.121 14.145 ( 0.706 1.817 0.000) 1.949 14.154 ( -0.015 0.196 0.000) 0.197 14.395 ( -0.279 -4.444 -0.000) 4.452 14.427 ( -1.559 0.444 -0.000) 1.621 14.460 ( 2.505 -1.501 0.000) 2.920 14.539 ( -0.840 -0.100 -0.000) 0.846 15.327 ( 0.090 2.492 0.000) 2.494 15.332 ( -0.201 1.894 0.000) 1.905 ======================= Grid point 44 (30/50) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -27.099 -2.307 -0.000) 27.197 1.726 ( -27.969 -14.738 -0.000) 31.615 1.980 ( 6.576 14.660 0.000) 16.068 2.200 ( -13.190 -6.565 -0.000) 14.733 2.407 ( 2.726 0.812 0.000) 2.845 2.553 ( 8.423 18.567 0.000) 20.388 2.610 ( 1.526 3.159 0.000) 3.509 2.676 ( -1.342 3.904 0.000) 4.128 3.019 ( -19.760 -20.800 -0.000) 28.690 3.142 ( -5.889 -2.730 -0.000) 6.491 3.150 ( -0.674 -3.238 -0.000) 3.308 3.295 ( -0.668 -1.097 -0.000) 1.284 3.339 ( -3.408 -1.802 -0.000) 3.856 3.343 ( 0.499 1.293 0.000) 1.386 3.355 ( 2.651 -1.054 0.000) 2.853 3.428 ( -3.491 -1.713 -0.000) 3.888 3.565 ( 4.802 5.556 0.000) 7.343 3.629 ( 2.004 -5.357 -0.000) 5.720 3.671 ( 5.007 6.045 0.000) 7.849 3.844 ( 1.730 0.887 0.000) 1.944 4.309 ( 3.803 -5.237 -0.000) 6.472 4.539 ( -0.895 0.437 -0.000) 0.996 4.569 ( -2.440 0.671 -0.000) 2.531 4.590 ( -0.754 2.577 0.000) 2.685 4.852 ( 1.812 -4.897 -0.000) 5.222 4.926 ( 2.904 -0.314 0.000) 2.921 4.936 ( -3.748 -2.575 -0.000) 4.547 5.002 ( 2.396 0.798 0.000) 2.525 5.124 ( 2.253 3.093 0.000) 3.826 5.137 ( -1.839 4.755 0.000) 5.098 5.273 ( -1.065 3.064 0.000) 3.244 5.470 ( 7.641 13.002 0.000) 15.081 6.048 ( 1.914 -14.648 -0.000) 14.773 6.401 ( 17.701 3.470 0.000) 18.037 6.851 ( -3.238 -2.150 -0.000) 3.886 6.915 ( 4.396 2.006 0.000) 4.832 7.197 ( -0.613 -0.576 -0.000) 0.842 7.269 ( 0.937 -3.427 -0.000) 3.553 7.364 ( -4.962 4.702 -0.000) 6.836 7.400 ( -5.301 0.910 -0.000) 5.378 8.075 ( -1.945 -1.588 -0.000) 2.511 8.210 ( -1.854 1.799 -0.000) 2.584 8.245 ( 0.430 -0.823 -0.000) 0.929 8.330 ( -3.496 -0.416 -0.000) 3.520 8.365 ( -2.019 -0.849 -0.000) 2.190 8.468 ( 3.169 2.624 0.000) 4.114 8.573 ( 0.131 -3.478 -0.000) 3.480 8.606 ( -0.552 -2.315 -0.000) 2.380 8.747 ( 4.599 0.396 0.000) 4.616 8.797 ( 4.980 -1.101 0.000) 5.100 8.868 ( 0.812 2.975 0.000) 3.084 8.890 ( -0.595 0.632 -0.000) 0.868 9.496 ( -2.855 -1.852 -0.000) 3.403 9.596 ( 2.082 1.811 0.000) 2.760 11.213 ( -0.618 -0.364 -0.000) 0.717 11.224 ( -0.444 -0.041 -0.000) 0.446 11.732 ( -1.612 -1.324 -0.000) 2.086 11.810 ( 2.382 1.527 0.000) 2.829 12.962 ( -2.633 -0.093 -0.000) 2.634 13.002 ( -1.923 -1.904 -0.000) 2.706 13.008 ( 1.070 1.454 0.000) 1.805 13.068 ( -0.055 0.620 0.000) 0.623 13.607 ( -0.581 -0.721 -0.000) 0.926 13.668 ( 3.077 1.885 0.000) 3.608 13.844 ( 1.822 -2.298 0.000) 2.933 13.878 ( 3.254 -1.629 0.000) 3.639 13.967 ( -1.007 2.495 0.000) 2.691 13.993 ( -3.038 2.591 -0.000) 3.993 14.055 ( -0.784 -1.778 -0.000) 1.943 14.105 ( -0.752 0.768 -0.000) 1.074 14.128 ( -1.351 -1.450 -0.000) 1.982 14.166 ( -1.029 0.026 -0.000) 1.029 14.362 ( 2.726 -0.106 0.000) 2.729 14.452 ( 2.808 -0.573 0.000) 2.866 14.492 ( 1.080 1.695 0.000) 2.010 14.513 ( -0.848 -0.873 -0.000) 1.217 15.324 ( -2.359 -0.091 -0.000) 2.361 15.335 ( -2.029 0.198 -0.000) 2.039 ======================= Grid point 46 (31/50) ======================= q-point: ( 0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 0.676 13.305 14.231) 19.493 1.918 ( -3.086 13.463 16.974) 21.884 2.125 ( 1.400 -0.359 -0.463) 1.518 2.262 ( -0.909 -6.768 -6.834) 9.661 2.594 ( -2.874 3.327 3.527) 5.636 2.638 ( 1.222 5.076 0.826) 5.286 2.757 ( 8.623 3.411 1.760) 9.439 2.899 ( -0.447 -5.384 4.173) 6.826 3.006 ( -4.978 4.184 0.462) 6.519 3.127 ( 1.139 -2.080 -1.079) 2.606 3.150 ( 1.551 4.343 6.056) 7.612 3.232 ( 0.243 3.959 2.737) 4.819 3.257 ( -2.883 2.934 -1.111) 4.260 3.333 ( 1.172 0.288 0.379) 1.265 3.354 ( -1.451 1.202 3.335) 3.831 3.432 ( -0.985 2.529 -2.607) 3.763 3.469 ( -3.332 -0.812 -1.798) 3.872 3.512 ( 3.260 0.113 -1.348) 3.530 3.706 ( 0.231 1.739 -4.834) 5.142 3.818 ( -0.328 2.849 0.823) 2.984 4.312 ( 0.735 1.300 2.054) 2.540 4.351 ( 4.539 3.877 -4.645) 7.564 4.579 ( -2.385 -0.618 4.126) 4.806 4.651 ( 1.653 4.871 -2.028) 5.529 4.694 ( -3.071 -4.165 -2.691) 5.833 4.947 ( -2.772 1.629 -0.606) 3.272 4.996 ( 3.287 0.272 0.997) 3.446 5.037 ( -0.222 0.230 2.349) 2.371 5.167 ( 0.404 -0.362 1.314) 1.421 5.230 ( -1.533 0.541 -0.966) 1.890 5.279 ( 1.239 0.107 0.247) 1.268 5.876 ( -1.941 -12.030 6.319) 13.726 6.001 ( 1.679 -3.442 10.324) 11.011 6.576 ( -0.547 -17.845 5.469) 18.672 6.687 ( 0.424 -3.739 -8.097) 8.928 6.820 ( -0.207 -2.590 -3.518) 4.374 7.247 ( 0.786 6.896 0.762) 6.983 7.350 ( -0.537 3.183 6.936) 7.651 7.446 ( -0.978 4.812 0.879) 4.988 7.497 ( 0.774 3.313 4.103) 5.330 7.969 ( 1.004 -2.243 -4.884) 5.467 8.077 ( 0.335 0.269 -6.092) 6.107 8.199 ( -0.005 3.053 -2.343) 3.849 8.234 ( -1.320 2.887 -2.377) 3.966 8.346 ( -2.122 -1.221 -3.232) 4.054 8.386 ( 1.559 -0.120 -2.086) 2.607 8.523 ( 1.006 0.137 0.290) 1.056 8.664 ( -1.644 -3.225 2.714) 4.524 8.714 ( 1.811 -3.754 -0.871) 4.258 8.865 ( -0.468 1.488 2.485) 2.934 9.018 ( -0.013 -3.382 7.364) 8.103 9.072 ( 0.016 -1.300 5.001) 5.167 9.448 ( 0.175 3.521 -1.512) 3.836 9.580 ( -0.138 -1.152 -1.964) 2.281 11.196 ( -0.206 -1.108 -0.199) 1.145 11.269 ( 0.188 1.401 1.384) 1.978 11.843 ( 0.093 0.922 5.900) 5.972 11.938 ( -0.098 -2.700 5.373) 6.014 12.664 ( 0.028 0.587 -8.359) 8.380 12.706 ( -0.015 2.345 -8.395) 8.716 13.274 ( -0.043 -0.167 5.883) 5.885 13.343 ( 0.095 2.768 7.404) 7.905 13.590 ( -0.160 0.172 -0.520) 0.570 13.707 ( -0.055 -3.908 0.356) 3.925 13.804 ( 0.401 -1.370 -0.681) 1.582 13.850 ( -0.326 -2.774 -0.268) 2.806 13.923 ( 0.634 0.693 -3.674) 3.793 13.975 ( -0.380 1.320 -1.343) 1.921 14.008 ( -0.162 0.277 -0.541) 0.629 14.079 ( -0.189 0.833 -0.566) 1.025 14.125 ( 0.154 1.532 0.503) 1.620 14.199 ( -0.284 2.270 1.206) 2.586 14.367 ( 1.143 -1.843 -0.193) 2.177 14.455 ( -0.577 -0.305 0.898) 1.110 14.524 ( -0.809 -1.386 2.162) 2.692 14.589 ( 0.561 -1.102 2.197) 2.522 15.281 ( 0.022 1.875 -2.278) 2.951 15.314 ( -0.024 2.177 -1.083) 2.431 ======================= Grid point 47 (32/50) ======================= q-point: ( 0.36 -0.14 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( -0.653 4.572 0.410) 4.637 2.010 ( -7.382 0.436 -2.368) 7.765 2.091 ( -1.844 3.330 4.364) 5.791 2.125 ( -0.463 3.223 6.180) 6.986 2.616 ( -3.288 5.923 5.255) 8.573 2.716 ( -3.242 2.152 4.117) 5.665 2.774 ( -1.004 -1.627 5.351) 5.682 2.843 ( -6.011 1.732 4.484) 7.697 3.034 ( 5.012 -5.134 -5.355) 8.953 3.149 ( 2.718 1.841 -0.144) 3.286 3.210 ( -2.659 1.278 1.020) 3.122 3.259 ( -0.451 2.883 -2.323) 3.730 3.311 ( -2.492 0.116 -0.292) 2.512 3.336 ( -0.179 -1.064 -1.894) 2.179 3.373 ( 3.406 1.957 -1.508) 4.208 3.438 ( 1.743 0.690 -1.438) 2.363 3.467 ( -1.292 1.089 -2.990) 3.434 3.573 ( -3.624 -1.793 -1.857) 4.449 3.725 ( 3.201 -1.165 -1.100) 3.579 3.829 ( -0.745 0.472 1.065) 1.383 4.400 ( 2.120 -4.163 0.750) 4.731 4.416 ( -1.522 -3.834 -3.174) 5.205 4.497 ( -4.161 1.646 -1.510) 4.722 4.620 ( 5.046 6.001 -5.173) 9.394 4.853 ( -0.599 0.271 6.297) 6.331 4.944 ( -2.586 0.412 5.816) 6.378 4.989 ( -0.588 1.145 2.089) 2.454 5.076 ( -5.401 -1.300 0.060) 5.555 5.153 ( 0.224 2.496 1.385) 2.863 5.186 ( -1.570 3.002 0.686) 3.456 5.384 ( 1.293 1.863 4.492) 5.032 5.473 ( -2.166 1.280 6.689) 7.146 6.184 ( 8.905 -8.478 6.024) 13.692 6.198 ( 8.748 -9.553 9.812) 16.250 6.662 ( 2.761 -2.922 -9.265) 10.100 6.801 ( 2.187 -1.845 -3.291) 4.362 7.311 ( -3.653 3.232 4.129) 6.391 7.396 ( 0.511 -0.592 6.010) 6.061 7.479 ( -5.595 5.947 0.883) 8.213 7.561 ( -2.357 2.630 3.036) 4.658 7.938 ( 1.929 -2.459 -6.500) 7.213 8.069 ( -0.141 -1.152 -8.070) 8.153 8.236 ( -1.560 1.559 -2.254) 3.153 8.259 ( -0.321 2.449 -5.466) 5.998 8.349 ( 1.091 0.341 0.063) 1.145 8.390 ( 0.328 -1.285 -0.817) 1.558 8.546 ( -0.604 -2.402 0.112) 2.479 8.608 ( 1.887 1.387 -0.919) 2.516 8.671 ( 1.898 -3.556 2.081) 4.537 8.878 ( -1.019 1.351 3.116) 3.546 8.976 ( 1.869 -1.902 8.159) 8.584 9.053 ( 0.354 -0.344 4.851) 4.876 9.522 ( -1.658 -0.376 -1.470) 2.248 9.532 ( 0.573 1.433 -1.281) 2.005 11.185 ( 0.979 -0.840 -0.727) 1.480 11.285 ( -0.924 0.804 1.278) 1.770 11.877 ( -0.670 -1.355 5.487) 5.691 11.882 ( 1.448 0.579 5.526) 5.742 12.673 ( -0.050 0.032 -8.406) 8.406 12.736 ( -1.287 1.293 -8.477) 8.671 13.274 ( 0.315 -0.291 5.692) 5.708 13.379 ( -2.078 1.988 7.905) 8.412 13.612 ( 1.147 -0.416 -0.221) 1.240 13.630 ( 0.618 -1.187 0.309) 1.373 13.800 ( 0.924 -1.915 -0.414) 2.167 13.811 ( 2.289 -1.357 -0.277) 2.675 13.928 ( -0.900 0.496 -4.080) 4.207 13.979 ( -1.360 1.425 -1.513) 2.484 14.021 ( 0.719 -0.307 -1.154) 1.393 14.088 ( 0.681 -0.792 -0.692) 1.253 14.145 ( -1.436 1.526 1.058) 2.348 14.231 ( -2.389 2.806 0.605) 3.735 14.348 ( 0.857 -2.135 1.044) 2.527 14.432 ( 1.746 -1.383 1.194) 2.527 14.526 ( 0.351 1.092 2.268) 2.542 14.568 ( 0.132 -1.165 2.055) 2.366 15.305 ( -0.692 0.674 -2.710) 2.877 15.344 ( -1.428 1.448 -1.591) 2.582 ======================= Grid point 51 (33/50) ======================= q-point: ( 0.60 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( -0.171 -3.308 2.574) 4.194 2.092 ( 0.211 -2.465 4.487) 5.123 2.346 ( -1.549 2.818 4.220) 5.306 2.377 ( 1.725 -0.424 4.575) 4.908 2.803 ( -4.655 6.195 -1.089) 7.825 2.842 ( 4.592 4.778 -3.535) 7.510 2.883 ( -0.711 4.969 -2.526) 5.619 2.967 ( 2.335 -2.491 -6.621) 7.450 3.035 ( -2.223 -0.132 1.984) 2.982 3.067 ( 0.390 -0.125 -3.217) 3.243 3.136 ( 0.652 2.670 -0.325) 2.768 3.221 ( 3.961 -3.713 1.876) 5.744 3.242 ( -3.844 0.588 1.323) 4.107 3.276 ( -0.908 -0.836 -1.106) 1.657 3.350 ( -1.387 -0.143 -0.775) 1.595 3.373 ( -0.126 -1.176 -0.393) 1.246 3.420 ( 0.295 -0.441 -1.695) 1.776 3.462 ( 2.483 -0.145 0.651) 2.571 3.582 ( -0.008 -2.004 -1.303) 2.390 3.841 ( -1.730 3.870 -0.545) 4.274 4.227 ( 0.830 -1.407 -1.013) 1.922 4.317 ( -0.346 -9.082 -2.087) 9.325 4.543 ( 3.967 2.884 2.486) 5.499 4.571 ( -4.439 1.401 1.899) 5.027 4.897 ( 0.399 -2.130 -2.157) 3.058 5.031 ( 1.942 2.127 -0.399) 2.908 5.046 ( -1.586 1.594 -0.082) 2.249 5.153 ( -1.037 -0.420 1.351) 1.754 5.164 ( 0.832 -1.532 -0.180) 1.752 5.277 ( 0.174 3.445 0.526) 3.490 5.545 ( 0.090 -2.058 -8.477) 8.724 5.977 ( 0.358 8.209 5.985) 10.166 6.135 ( -0.753 -2.985 -0.053) 3.079 6.385 ( 0.209 4.573 6.556) 7.996 6.606 ( 0.820 -9.428 10.701) 14.286 6.709 ( -0.934 -6.290 3.261) 7.147 7.382 ( 0.333 7.114 -4.684) 8.524 7.487 ( -0.112 4.060 -3.483) 5.351 7.643 ( 0.082 -2.724 -4.774) 5.497 7.695 ( -0.202 -3.230 -1.730) 3.670 7.776 ( -0.477 2.049 7.255) 7.554 7.823 ( 0.598 -1.784 2.609) 3.217 8.035 ( -0.109 -0.123 -3.503) 3.507 8.157 ( 0.244 2.619 -2.298) 3.493 8.272 ( -0.707 -0.072 -2.289) 2.397 8.333 ( 0.492 -3.920 -2.334) 4.589 8.559 ( 0.021 3.809 1.445) 4.074 8.658 ( -0.052 -0.694 1.846) 1.973 8.714 ( 0.023 -2.941 1.872) 3.486 8.975 ( 0.001 1.092 0.043) 1.093 9.215 ( 0.074 -1.503 4.402) 4.653 9.269 ( -0.173 0.176 5.552) 5.558 9.417 ( 0.356 2.354 -3.929) 4.594 9.457 ( -0.250 -0.946 -3.308) 3.450 11.165 ( -0.025 -0.888 0.726) 1.147 11.322 ( 0.026 0.957 -0.073) 0.960 12.139 ( 0.226 0.264 7.994) 8.002 12.160 ( -0.269 -1.585 7.951) 8.112 12.330 ( 0.068 -0.147 -8.919) 8.920 12.414 ( -0.027 1.476 -8.205) 8.337 13.459 ( 0.024 -0.427 3.929) 3.953 13.540 ( -0.087 0.182 -2.524) 2.532 13.555 ( 0.032 -0.809 -1.555) 1.753 13.690 ( -0.035 2.113 2.863) 3.559 13.775 ( 0.103 -0.304 0.343) 0.470 13.804 ( 0.348 -0.635 -0.295) 0.782 13.827 ( -0.381 -2.764 1.282) 3.071 13.958 ( -0.044 1.435 -0.597) 1.555 13.988 ( 0.027 -0.207 -0.181) 0.276 14.046 ( 0.028 -1.777 -0.520) 1.852 14.216 ( -0.073 4.677 -0.689) 4.728 14.249 ( -0.045 1.126 -0.861) 1.418 14.360 ( 0.193 -0.243 0.708) 0.773 14.438 ( -0.063 -4.241 0.035) 4.241 14.617 ( -0.169 1.730 1.600) 2.362 14.642 ( 0.141 -0.417 1.412) 1.479 15.198 ( -0.003 -0.356 -1.869) 1.902 15.291 ( 0.002 0.950 -1.336) 1.639 ======================= Grid point 57 (34/50) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 0.000 0.000 -27.452) 27.452 2.017 ( 0.000 0.000 -27.452) 27.452 2.108 ( 0.000 0.000 -0.622) 0.622 2.282 ( -0.000 -0.000 13.087) 13.087 2.507 ( 0.000 0.000 -0.394) 0.394 2.507 ( 0.000 0.000 -0.394) 0.394 2.947 ( 0.000 0.000 -1.366) 1.366 3.022 ( 0.000 0.000 -2.636) 2.636 3.022 ( 0.000 0.000 -2.636) 2.636 3.038 ( -0.000 -0.000 6.848) 6.848 3.224 ( 0.000 0.000 -13.491) 13.491 3.251 ( -0.000 -0.000 3.411) 3.411 3.251 ( -0.000 -0.000 3.411) 3.411 3.267 ( 0.000 0.000 -3.338) 3.338 3.301 ( -0.000 -0.000 2.572) 2.572 3.391 ( -0.000 -0.000 2.399) 2.399 3.452 ( 0.000 0.000 -0.268) 0.268 3.452 ( 0.000 0.000 -0.268) 0.268 3.556 ( -0.000 -0.000 5.573) 5.573 3.687 ( 0.000 0.000 -17.779) 17.779 4.331 ( -0.000 -0.000 3.613) 3.613 4.331 ( -0.000 -0.000 3.613) 3.613 4.418 ( 0.000 0.000 -9.245) 9.245 4.675 ( -0.000 -0.000 2.038) 2.038 4.675 ( -0.000 -0.000 2.038) 2.038 4.849 ( 0.000 0.000 -0.678) 0.678 4.951 ( 0.000 0.000 -2.559) 2.559 5.171 ( -0.000 -0.000 1.158) 1.158 5.171 ( -0.000 -0.000 1.158) 1.158 5.221 ( -0.000 -0.000 0.252) 0.252 5.305 ( -0.000 -0.000 1.030) 1.030 6.135 ( 0.000 0.000 -1.114) 1.114 6.279 ( 0.000 0.000 -3.746) 3.746 6.729 ( -0.000 -0.000 8.292) 8.292 6.925 ( -0.000 -0.000 6.666) 6.666 6.925 ( -0.000 -0.000 6.666) 6.666 7.034 ( 0.000 0.000 -10.897) 10.897 7.353 ( 0.000 0.000 -8.341) 8.341 7.432 ( 0.000 0.000 -2.667) 2.667 7.432 ( 0.000 0.000 -2.667) 2.667 7.996 ( 0.000 0.000 -0.403) 0.403 7.996 ( 0.000 0.000 -0.403) 0.403 8.062 ( -0.000 -0.000 5.095) 5.095 8.169 ( 0.000 0.000 -0.124) 0.124 8.266 ( -0.000 -0.000 5.311) 5.311 8.266 ( -0.000 -0.000 5.311) 5.311 8.589 ( 0.000 0.000 -3.123) 3.123 8.766 ( -0.000 -0.000 2.489) 2.489 8.766 ( -0.000 -0.000 2.489) 2.489 8.884 ( 0.000 0.000 -4.662) 4.662 9.232 ( 0.000 0.000 -6.184) 6.184 9.232 ( 0.000 0.000 -6.184) 6.184 9.315 ( -0.000 -0.000 1.974) 1.974 9.515 ( -0.000 -0.000 5.201) 5.201 11.208 ( -0.000 -0.000 0.856) 0.856 11.286 ( 0.000 0.000 -2.239) 2.239 11.968 ( 0.000 0.000 -8.301) 8.301 12.133 ( 0.000 0.000 -6.791) 6.791 12.478 ( -0.000 -0.000 8.612) 8.612 12.478 ( -0.000 -0.000 8.612) 8.612 13.391 ( 0.000 0.000 -5.190) 5.190 13.391 ( 0.000 0.000 -5.190) 5.190 13.563 ( -0.000 -0.000 1.582) 1.582 13.817 ( -0.000 -0.000 1.596) 1.596 13.817 ( -0.000 -0.000 1.596) 1.596 13.842 ( -0.000 -0.000 2.273) 2.273 13.859 ( -0.000 -0.000 0.899) 0.899 13.983 ( 0.000 0.000 -0.393) 0.393 13.995 ( -0.000 -0.000 0.528) 0.528 13.995 ( -0.000 -0.000 0.528) 0.528 14.119 ( 0.000 0.000 -3.139) 3.139 14.236 ( 0.000 0.000 -2.417) 2.417 14.392 ( -0.000 -0.000 0.882) 0.882 14.392 ( -0.000 -0.000 0.882) 0.882 14.646 ( 0.000 0.000 -1.461) 1.461 14.646 ( 0.000 0.000 -1.461) 1.461 15.183 ( -0.000 -0.000 1.385) 1.385 15.273 ( -0.000 -0.000 0.083) 0.083 ======================= Grid point 59 (35/50) ======================= q-point: (-0.17 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( -2.245 -1.623 -7.586) 8.076 2.022 ( 2.245 1.623 -7.586) 8.076 2.195 ( -0.178 -0.834 -6.586) 6.641 2.195 ( 0.178 0.834 -6.586) 6.641 2.592 ( -7.053 0.488 -4.403) 8.329 2.592 ( 7.053 -0.488 -4.403) 8.329 2.894 ( -3.457 -3.462 -4.029) 6.338 2.894 ( 3.457 3.462 -4.029) 6.338 3.065 ( 2.802 -3.658 6.985) 8.368 3.065 ( -2.802 3.658 6.985) 8.368 3.215 ( -2.012 -2.759 -1.697) 3.813 3.215 ( 2.012 2.759 -1.697) 3.813 3.293 ( -0.231 -1.121 -1.012) 1.527 3.293 ( 0.231 1.121 -1.012) 1.527 3.370 ( -0.118 -3.372 1.977) 3.911 3.370 ( 0.118 3.372 1.977) 3.911 3.488 ( -5.854 -1.500 2.061) 6.385 3.488 ( 5.854 1.500 2.061) 6.385 3.749 ( -3.749 -3.565 3.724) 6.375 3.749 ( 3.749 3.565 3.724) 6.375 4.327 ( 0.382 -6.195 4.937) 7.931 4.327 ( -0.382 6.195 4.937) 7.931 4.561 ( -3.881 -6.044 -0.693) 7.216 4.561 ( 3.881 6.044 -0.693) 7.216 4.935 ( -1.966 -0.020 -3.669) 4.163 4.935 ( 1.966 0.020 -3.669) 4.163 5.073 ( -1.453 0.072 -1.836) 2.342 5.073 ( 1.453 -0.072 -1.836) 2.342 5.180 ( -1.450 -1.989 -2.518) 3.521 5.180 ( 1.450 1.989 -2.518) 3.521 5.549 ( -11.695 -11.421 -9.334) 18.824 5.549 ( 11.695 11.421 -9.334) 18.824 6.337 ( -6.292 -3.244 5.032) 8.686 6.337 ( 6.292 3.244 5.032) 8.686 6.905 ( -0.019 -1.447 -4.523) 4.748 6.905 ( 0.019 1.447 -4.523) 4.748 7.187 ( -2.165 -3.704 3.011) 5.241 7.187 ( 2.165 3.704 3.011) 5.241 7.573 ( -1.586 -1.102 -6.330) 6.618 7.573 ( 1.586 1.102 -6.330) 6.618 7.931 ( -1.369 0.020 5.212) 5.389 7.931 ( 1.369 -0.020 5.212) 5.389 8.127 ( 0.365 -0.595 4.135) 4.193 8.127 ( -0.365 0.595 4.135) 4.193 8.368 ( -1.673 -0.464 0.735) 1.885 8.368 ( 1.673 0.464 0.735) 1.885 8.586 ( -1.969 -3.001 0.419) 3.614 8.586 ( 1.969 3.001 0.419) 3.614 8.845 ( 0.518 -2.940 -2.221) 3.720 8.845 ( -0.518 2.940 -2.221) 3.720 9.163 ( -0.081 -0.424 -5.788) 5.804 9.163 ( 0.081 0.424 -5.788) 5.804 9.467 ( -2.006 -2.429 2.513) 4.030 9.467 ( 2.006 2.429 2.513) 4.030 11.241 ( 0.313 -1.344 -0.108) 1.385 11.241 ( -0.313 1.344 -0.108) 1.385 12.020 ( -1.443 -1.677 -7.372) 7.697 12.020 ( 1.443 1.677 -7.372) 7.697 12.520 ( 0.701 -0.861 8.627) 8.698 12.520 ( -0.701 0.861 8.627) 8.698 13.423 ( 1.340 -1.561 -5.186) 5.579 13.423 ( -1.340 1.561 -5.186) 5.579 13.632 ( -2.154 -2.078 0.930) 3.134 13.632 ( 2.154 2.078 0.930) 3.134 13.852 ( -0.240 -1.301 0.686) 1.490 13.852 ( 0.240 1.301 0.686) 1.490 13.885 ( 1.053 -1.741 0.830) 2.198 13.885 ( -1.053 1.741 0.830) 2.198 14.046 ( 0.246 -2.165 0.861) 2.343 14.046 ( -0.246 2.165 0.861) 2.343 14.149 ( -0.700 -2.361 -0.504) 2.514 14.149 ( 0.700 2.361 -0.504) 2.514 14.438 ( 0.427 -2.262 -0.953) 2.492 14.438 ( -0.427 2.262 -0.953) 2.492 14.596 ( -0.726 -0.438 -1.619) 1.827 14.596 ( 0.726 0.438 -1.619) 1.827 15.261 ( -0.344 -0.914 1.697) 1.958 15.261 ( 0.344 0.914 1.697) 1.958 ======================= Grid point 66 (36/50) ======================= q-point: ( 0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -1.336 28.292 0.711) 28.332 1.611 ( -2.596 23.334 12.412) 26.557 2.126 ( -0.940 -1.743 -0.142) 1.986 2.393 ( 1.138 4.542 10.003) 11.044 2.407 ( 1.186 -0.918 1.375) 2.035 2.639 ( -5.279 6.721 0.346) 8.554 2.724 ( 9.131 4.911 0.873) 10.404 2.795 ( 0.037 2.415 5.214) 5.746 2.947 ( 3.159 6.095 3.340) 7.635 3.057 ( -1.594 8.892 -0.366) 9.041 3.115 ( 0.884 2.058 1.869) 2.917 3.258 ( -1.919 -1.571 -3.426) 4.229 3.272 ( -2.925 2.790 -0.080) 4.043 3.334 ( 0.017 -0.019 -0.215) 0.216 3.341 ( 0.875 -0.479 -1.514) 1.813 3.414 ( 0.238 1.592 2.258) 2.773 3.493 ( -3.103 -1.100 -0.761) 3.379 3.602 ( 1.259 -2.244 -5.895) 6.432 3.775 ( -0.215 -1.158 -0.240) 1.202 3.795 ( -0.690 -2.178 0.650) 2.375 4.300 ( 3.857 -0.743 -0.558) 3.967 4.457 ( 1.509 3.286 -4.649) 5.890 4.534 ( -2.783 -2.278 -0.394) 3.618 4.683 ( -1.175 -2.645 0.908) 3.033 4.746 ( -0.365 2.807 -3.342) 4.379 4.928 ( -0.884 2.574 2.161) 3.475 4.959 ( 1.684 -2.978 2.695) 4.356 5.013 ( -0.728 0.061 -0.207) 0.759 5.155 ( 2.523 -0.048 -0.053) 2.524 5.226 ( -0.537 2.463 0.684) 2.612 5.305 ( 0.509 -1.130 -1.662) 2.073 5.761 ( -15.462 -10.871 5.754) 19.757 5.822 ( 13.419 -6.965 5.880) 16.222 6.480 ( -0.104 -20.540 4.023) 20.931 6.784 ( -1.553 0.734 -2.382) 2.937 6.913 ( 1.873 -3.871 -4.691) 6.364 7.229 ( -0.948 2.660 1.067) 3.019 7.250 ( 1.570 1.902 3.054) 3.925 7.410 ( -2.433 6.125 2.443) 7.029 7.437 ( 1.169 4.826 1.715) 5.254 8.056 ( 2.827 0.688 -3.909) 4.873 8.191 ( -0.442 1.891 -3.132) 3.685 8.218 ( -0.743 4.248 -1.672) 4.626 8.267 ( -1.929 3.128 -0.962) 3.799 8.380 ( -1.190 -2.407 0.600) 2.752 8.435 ( 0.524 -2.289 -3.655) 4.344 8.541 ( 2.085 1.111 -1.804) 2.973 8.610 ( -0.491 -2.103 2.542) 3.336 8.732 ( 0.363 -4.179 -0.816) 4.273 8.843 ( -0.738 0.004 -0.733) 1.041 8.875 ( 0.284 -4.819 6.879) 8.404 8.980 ( -0.121 -0.935 4.374) 4.475 9.470 ( 0.193 3.265 -0.787) 3.364 9.606 ( -0.155 -1.845 -0.829) 2.029 11.201 ( -0.107 -0.103 -0.379) 0.407 11.241 ( 0.060 1.253 1.398) 1.878 11.752 ( 0.109 1.331 3.299) 3.559 11.855 ( -0.089 -2.669 2.984) 4.004 12.827 ( -0.038 0.760 -8.281) 8.316 12.865 ( 0.064 2.493 -7.733) 8.125 13.151 ( 0.089 0.134 6.712) 6.714 13.188 ( -0.075 1.799 8.118) 8.316 13.596 ( -0.224 0.083 -0.152) 0.283 13.697 ( 0.003 -3.917 0.474) 3.946 13.815 ( 0.416 -1.746 -0.445) 1.849 13.857 ( -0.042 -3.113 -0.398) 3.138 13.983 ( -0.493 1.523 -1.814) 2.419 14.007 ( 0.632 1.345 -1.388) 2.033 14.020 ( 0.142 1.413 -1.387) 1.985 14.090 ( -1.063 1.558 -0.268) 1.905 14.118 ( 0.541 0.490 -0.037) 0.731 14.176 ( -0.097 2.241 1.138) 2.515 14.376 ( 1.383 -2.785 -0.770) 3.203 14.437 ( -0.558 -2.505 1.213) 2.839 14.489 ( -1.623 -0.097 1.174) 2.005 14.551 ( 0.956 -1.172 1.432) 2.083 15.317 ( 0.109 2.438 -1.132) 2.690 15.329 ( -0.105 2.961 -0.501) 3.004 ======================= Grid point 67 (37/50) ======================= q-point: ( 0.31 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 0.053 11.535 4.762) 12.480 1.961 ( -6.345 -0.768 1.976) 6.690 2.050 ( -4.548 5.260 -3.694) 7.874 2.194 ( -9.470 6.160 -10.126) 15.171 2.463 ( -0.104 1.192 9.911) 9.983 2.602 ( -1.846 0.715 6.833) 7.114 2.700 ( -3.490 6.184 3.560) 7.943 2.810 ( -8.779 1.254 -0.585) 8.888 3.156 ( 2.472 0.698 -0.688) 2.659 3.170 ( 3.259 -4.011 -5.113) 7.270 3.205 ( 0.483 0.335 -3.070) 3.125 3.278 ( -0.393 0.890 -0.385) 1.046 3.321 ( -0.797 1.608 0.331) 1.825 3.349 ( -1.384 -0.600 -0.907) 1.760 3.409 ( 4.689 3.542 -1.513) 6.068 3.459 ( 0.228 0.619 -0.577) 0.877 3.514 ( -3.656 0.511 -1.608) 4.027 3.562 ( -6.670 -2.528 2.896) 7.698 3.687 ( 3.667 0.493 4.773) 6.039 3.794 ( 2.317 -0.998 1.431) 2.900 4.348 ( -4.080 -5.609 2.907) 7.521 4.461 ( 8.221 -0.353 -1.910) 8.447 4.551 ( -2.787 1.683 -0.654) 3.321 4.665 ( 1.086 7.606 0.003) 7.683 4.775 ( -1.420 -5.521 1.239) 5.834 4.853 ( 0.278 -1.310 1.244) 1.828 4.977 ( 1.094 1.507 -0.815) 2.033 5.097 ( -2.886 2.458 3.555) 5.197 5.103 ( -7.703 -0.155 -2.150) 7.998 5.208 ( -0.485 3.228 -2.122) 3.893 5.317 ( -1.555 -1.162 2.795) 3.403 5.389 ( 2.153 6.274 2.896) 7.238 6.036 ( 10.167 -13.369 5.784) 17.764 6.066 ( 12.014 -10.478 5.415) 16.836 6.804 ( 1.501 0.615 -4.841) 5.106 6.864 ( 0.295 -2.452 -2.789) 3.726 7.236 ( -1.272 1.554 2.871) 3.504 7.292 ( 0.811 -1.698 3.996) 4.417 7.466 ( -4.529 5.559 0.633) 7.198 7.512 ( -3.061 3.187 1.923) 4.820 8.058 ( -0.168 -1.482 -5.549) 5.746 8.214 ( -3.472 0.666 -3.802) 5.192 8.269 ( -0.657 0.371 -2.002) 2.139 8.314 ( 1.385 2.944 -0.666) 3.321 8.347 ( 2.848 1.350 -1.029) 3.315 8.426 ( -1.514 -1.053 -2.529) 3.131 8.543 ( 0.673 -3.080 0.017) 3.153 8.626 ( 0.274 -1.333 -0.027) 1.362 8.653 ( 2.470 -1.216 -0.765) 2.857 8.804 ( 2.027 -1.807 7.236) 7.728 8.843 ( 0.272 -0.037 1.591) 1.614 8.962 ( 0.166 -0.128 4.389) 4.394 9.542 ( -1.821 -1.204 -0.626) 2.271 9.549 ( 1.345 1.647 -0.529) 2.191 11.202 ( 0.364 -0.290 -1.047) 1.146 11.256 ( -0.638 0.610 1.570) 1.801 11.793 ( -1.052 -1.464 3.013) 3.511 11.797 ( 1.539 0.957 3.034) 3.534 12.838 ( -0.118 0.145 -8.471) 8.473 12.896 ( -1.318 1.266 -7.888) 8.096 13.155 ( -0.094 0.015 6.664) 6.665 13.213 ( -1.262 1.327 8.749) 8.939 13.614 ( 1.300 0.011 -0.031) 1.300 13.623 ( 0.188 -1.352 0.341) 1.407 13.809 ( 1.130 -2.032 -0.408) 2.360 13.816 ( 2.188 -1.519 -0.159) 2.669 13.984 ( -1.740 1.866 -1.290) 2.859 14.020 ( -1.510 1.175 -2.048) 2.803 14.049 ( 0.414 -0.311 -1.842) 1.914 14.108 ( 0.051 0.382 -1.184) 1.245 14.128 ( -0.229 0.157 0.169) 0.325 14.213 ( -1.975 2.211 1.274) 3.227 14.329 ( 0.886 -2.149 0.772) 2.449 14.407 ( 2.487 -2.229 1.280) 3.577 14.489 ( 0.329 1.573 1.430) 2.151 14.534 ( 0.099 -1.379 1.261) 1.872 15.349 ( -1.239 1.172 -1.697) 2.406 15.367 ( -1.516 1.580 -0.739) 2.311 ======================= Grid point 71 (38/50) ======================= q-point: ( 0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( -0.042 -2.648 -3.655) 4.514 2.000 ( 0.551 -0.002 2.672) 2.728 2.232 ( -0.320 1.424 6.464) 6.627 2.258 ( -0.122 -0.831 6.860) 6.911 2.787 ( -4.916 7.678 2.780) 9.532 2.816 ( 0.118 3.624 4.799) 6.015 2.875 ( 7.390 5.132 0.330) 9.003 2.960 ( -1.574 -1.842 6.169) 6.627 2.995 ( 0.908 -2.465 2.882) 3.900 3.146 ( -1.998 9.132 0.087) 9.348 3.189 ( -1.142 0.943 -5.116) 5.326 3.227 ( 1.977 -2.261 -2.859) 4.147 3.254 ( -0.574 -0.032 -2.200) 2.274 3.297 ( 0.321 -1.042 -1.214) 1.632 3.369 ( -0.748 -0.474 -0.932) 1.285 3.399 ( -1.219 -1.435 -1.939) 2.703 3.447 ( -0.743 0.987 -1.115) 1.664 3.492 ( 2.931 0.280 -3.989) 4.958 3.632 ( -0.705 -2.683 -3.718) 4.639 3.856 ( -0.776 2.053 -0.536) 2.260 4.281 ( 1.668 -1.101 -3.528) 4.055 4.384 ( -0.386 -9.763 -4.020) 10.565 4.495 ( 0.654 5.099 1.028) 5.243 4.566 ( -2.095 -0.170 -1.410) 2.531 4.945 ( 0.479 -2.078 -1.347) 2.522 4.968 ( -0.112 2.231 4.034) 4.611 5.076 ( -0.469 0.526 1.521) 1.676 5.098 ( 1.694 6.020 2.446) 6.715 5.178 ( -0.274 -1.654 -0.948) 1.926 5.257 ( 0.487 4.304 1.117) 4.473 5.466 ( -0.769 9.708 9.616) 13.686 5.820 ( 0.043 -4.884 9.777) 10.929 6.164 ( -2.098 -0.367 10.938) 11.143 6.346 ( 5.828 -8.621 -4.227) 11.232 6.406 ( -3.698 -10.462 1.602) 11.212 6.710 ( -0.391 -2.921 -2.561) 3.905 7.422 ( 0.678 7.160 0.823) 7.239 7.502 ( -0.367 1.301 3.306) 3.572 7.602 ( -0.177 5.186 4.264) 6.716 7.646 ( -0.246 2.634 4.971) 5.631 7.772 ( 0.239 -4.979 -6.203) 7.957 7.903 ( 0.194 -4.143 -7.279) 8.377 8.137 ( -0.138 0.760 -6.602) 6.647 8.214 ( 0.251 2.238 -3.263) 3.965 8.314 ( -0.849 0.800 -1.711) 2.071 8.368 ( 0.322 -2.236 -0.993) 2.468 8.538 ( 0.528 2.638 0.633) 2.764 8.632 ( -0.698 -2.112 0.819) 2.370 8.670 ( 0.428 -2.867 2.492) 3.822 8.950 ( -0.019 1.243 2.403) 2.706 9.110 ( -0.009 -1.598 6.662) 6.851 9.150 ( -0.008 -0.720 5.826) 5.871 9.478 ( 0.218 2.599 -2.370) 3.524 9.517 ( -0.190 -0.764 -2.517) 2.637 11.161 ( -0.047 -1.154 -0.295) 1.192 11.315 ( 0.046 0.937 0.768) 1.212 11.988 ( 0.123 0.421 7.254) 7.267 12.012 ( -0.133 -1.794 7.053) 7.278 12.506 ( 0.018 0.199 -8.777) 8.779 12.580 ( -0.011 1.541 -8.680) 8.816 13.372 ( 0.001 -0.346 4.827) 4.839 13.536 ( 0.081 3.018 4.300) 5.254 13.577 ( -0.195 0.145 -1.228) 1.251 13.643 ( 0.073 -2.510 1.279) 2.818 13.773 ( 0.400 -0.706 -0.189) 0.833 13.796 ( -0.373 -2.467 0.491) 2.543 13.851 ( 0.054 -0.393 -3.227) 3.251 13.975 ( 0.011 1.313 -1.115) 1.723 13.996 ( -0.102 -0.081 -0.651) 0.664 14.059 ( 0.070 -1.262 -0.766) 1.478 14.197 ( -0.035 2.892 1.688) 3.349 14.270 ( -0.328 3.201 -0.424) 3.246 14.346 ( 0.567 -0.817 0.775) 1.261 14.432 ( -0.147 -3.587 0.668) 3.652 14.576 ( -0.389 1.337 2.398) 2.773 14.606 ( 0.312 -1.100 2.209) 2.487 15.249 ( -0.003 0.367 -3.166) 3.188 15.323 ( 0.002 1.432 -1.877) 2.360 ======================= Grid point 75 (39/50) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -0.000 -0.000 12.045) 12.045 2.121 ( -0.000 -0.000 0.332) 0.332 2.395 ( 0.000 0.000 -5.822) 5.822 2.395 ( 0.000 0.000 -5.822) 5.822 2.611 ( 0.000 0.000 -14.826) 14.826 2.611 ( 0.000 0.000 -14.826) 14.826 2.917 ( -0.000 -0.000 4.240) 4.240 2.973 ( 0.000 0.000 -0.826) 0.826 3.054 ( 0.000 0.000 -0.590) 0.590 3.054 ( 0.000 0.000 -0.590) 0.590 3.217 ( 0.000 0.000 -0.368) 0.368 3.217 ( 0.000 0.000 -0.368) 0.368 3.233 ( -0.000 -0.000 2.381) 2.381 3.269 ( -0.000 -0.000 9.598) 9.598 3.323 ( 0.000 0.000 -2.638) 2.638 3.325 ( 0.000 0.000 -1.428) 1.428 3.462 ( 0.000 0.000 -0.367) 0.367 3.462 ( 0.000 0.000 -0.367) 0.367 3.505 ( -0.000 -0.000 0.384) 0.384 3.889 ( 0.000 0.000 -2.397) 2.397 4.253 ( -0.000 -0.000 3.942) 3.942 4.253 ( -0.000 -0.000 3.942) 3.942 4.628 ( -0.000 -0.000 2.569) 2.569 4.628 ( -0.000 -0.000 2.569) 2.569 4.759 ( 0.000 0.000 -11.471) 11.471 4.995 ( 0.000 0.000 -2.359) 2.359 5.003 ( 0.000 0.000 -21.018) 21.018 5.147 ( -0.000 -0.000 1.097) 1.097 5.147 ( -0.000 -0.000 1.097) 1.097 5.195 ( -0.000 -0.000 1.001) 1.001 5.303 ( 0.000 0.000 -0.693) 0.693 6.110 ( -0.000 -0.000 2.885) 2.885 6.299 ( -0.000 -0.000 3.269) 3.269 6.602 ( -0.000 -0.000 3.481) 3.481 6.742 ( -0.000 -0.000 11.967) 11.967 6.742 ( -0.000 -0.000 11.967) 11.967 7.278 ( 0.000 0.000 -13.307) 13.307 7.493 ( 0.000 0.000 -3.406) 3.406 7.493 ( 0.000 0.000 -3.406) 3.406 7.504 ( 0.000 0.000 -6.919) 6.919 7.950 ( -0.000 -0.000 5.727) 5.727 7.950 ( -0.000 -0.000 5.727) 5.727 8.001 ( -0.000 -0.000 0.824) 0.824 8.176 ( 0.000 0.000 -0.749) 0.749 8.220 ( 0.000 0.000 -1.023) 1.023 8.220 ( 0.000 0.000 -1.023) 1.023 8.631 ( 0.000 0.000 -1.117) 1.117 8.710 ( -0.000 -0.000 3.078) 3.078 8.710 ( -0.000 -0.000 3.078) 3.078 8.958 ( 0.000 0.000 -2.761) 2.761 9.269 ( -0.000 -0.000 2.879) 2.879 9.348 ( 0.000 0.000 -5.515) 5.515 9.348 ( 0.000 0.000 -5.515) 5.515 9.401 ( -0.000 -0.000 6.240) 6.240 11.182 ( -0.000 -0.000 1.559) 1.559 11.322 ( 0.000 0.000 -1.246) 1.246 12.143 ( 0.000 0.000 -9.345) 9.345 12.275 ( 0.000 0.000 -7.635) 7.635 12.308 ( -0.000 -0.000 8.646) 8.646 12.308 ( -0.000 -0.000 8.646) 8.646 13.479 ( 0.000 0.000 -3.869) 3.869 13.479 ( 0.000 0.000 -3.869) 3.869 13.520 ( -0.000 -0.000 2.807) 2.807 13.790 ( -0.000 -0.000 1.170) 1.170 13.790 ( -0.000 -0.000 1.170) 1.170 13.806 ( -0.000 -0.000 1.193) 1.193 13.818 ( -0.000 -0.000 3.170) 3.170 13.986 ( -0.000 -0.000 0.304) 0.304 13.986 ( -0.000 -0.000 0.304) 0.304 13.995 ( 0.000 0.000 -0.799) 0.799 14.200 ( 0.000 0.000 -4.661) 4.661 14.273 ( 0.000 0.000 -1.228) 1.228 14.375 ( -0.000 -0.000 0.824) 0.824 14.375 ( -0.000 -0.000 0.824) 0.824 14.658 ( -0.000 -0.000 0.231) 0.231 14.658 ( -0.000 -0.000 0.231) 0.231 15.169 ( 0.000 0.000 -0.159) 0.159 15.279 ( 0.000 0.000 -0.739) 0.739 ======================= Grid point 77 (40/50) ======================= q-point: (-0.22 -0.22 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -3.498 -4.851 -5.137) 7.884 2.156 ( 3.498 4.851 -5.137) 7.884 2.241 ( -5.164 -0.099 0.680) 5.210 2.241 ( 5.164 0.099 0.680) 5.210 2.700 ( -6.722 1.105 -4.894) 8.388 2.700 ( 6.722 -1.105 -4.894) 8.388 2.888 ( -1.437 -2.068 4.264) 4.952 2.888 ( 1.437 2.068 4.264) 4.952 3.043 ( 0.519 -1.547 -4.488) 4.775 3.043 ( -0.519 1.547 -4.488) 4.775 3.200 ( -0.691 -0.344 2.857) 2.959 3.200 ( 0.691 0.344 2.857) 2.959 3.316 ( 0.698 -3.828 -0.129) 3.894 3.316 ( -0.698 3.828 -0.129) 3.894 3.367 ( -0.097 -2.121 -2.632) 3.381 3.367 ( 0.097 2.121 -2.632) 3.381 3.436 ( -5.523 -1.558 3.254) 6.597 3.436 ( 5.523 1.558 3.254) 6.597 3.685 ( -3.287 -4.131 2.083) 5.676 3.685 ( 3.287 4.131 2.083) 5.676 4.251 ( 0.979 -4.380 2.284) 5.036 4.251 ( -0.979 4.380 2.284) 5.036 4.571 ( -3.156 -3.586 -0.298) 4.786 4.571 ( 3.156 3.586 -0.298) 4.786 4.995 ( -1.448 -1.387 -2.130) 2.925 4.995 ( 1.448 1.387 -2.130) 2.925 5.070 ( -1.448 -3.723 1.024) 4.125 5.070 ( 1.448 3.723 1.024) 4.125 5.226 ( -1.554 -1.741 -1.401) 2.722 5.226 ( 1.554 1.741 -1.401) 2.722 5.742 ( -9.041 -10.454 -7.981) 15.960 5.742 ( 9.041 10.454 -7.981) 15.960 6.212 ( -4.225 -2.716 5.821) 7.688 6.212 ( 4.225 2.716 5.821) 7.688 7.005 ( -0.702 -3.229 -5.042) 6.028 7.005 ( 0.702 3.229 -5.042) 6.028 7.115 ( -2.255 -4.603 4.131) 6.583 7.115 ( 2.255 4.603 4.131) 6.583 7.697 ( 0.317 -0.381 -6.005) 6.026 7.697 ( -0.317 0.381 -6.005) 6.026 7.827 ( -1.255 -1.217 5.316) 5.596 7.827 ( 1.255 1.217 5.316) 5.596 8.067 ( -0.517 -1.477 1.666) 2.286 8.067 ( 0.517 1.477 1.666) 2.286 8.356 ( -1.131 -1.186 0.386) 1.683 8.356 ( 1.131 1.186 0.386) 1.683 8.580 ( -1.681 -2.766 0.156) 3.240 8.580 ( 1.681 2.766 0.156) 3.240 8.876 ( -0.950 -2.877 -0.850) 3.147 8.876 ( 0.950 2.877 -0.850) 3.147 9.259 ( -0.179 -1.070 -3.431) 3.598 9.259 ( 0.179 1.070 -3.431) 3.598 9.417 ( -1.388 -2.173 2.171) 3.371 9.417 ( 1.388 2.173 2.171) 3.371 11.241 ( -0.669 -1.867 0.039) 1.983 11.241 ( 0.669 1.867 0.039) 1.983 12.172 ( -1.029 -1.523 -7.824) 8.037 12.172 ( 1.029 1.523 -7.824) 8.037 12.352 ( 0.623 -1.095 8.193) 8.289 12.352 ( -0.623 1.095 8.193) 8.289 13.504 ( 0.912 -1.247 -2.803) 3.200 13.504 ( -0.912 1.247 -2.803) 3.200 13.606 ( -2.024 -2.029 1.441) 3.208 13.606 ( 2.024 2.029 1.441) 3.208 13.850 ( -1.138 -1.412 -0.336) 1.845 13.850 ( 1.138 1.412 -0.336) 1.845 13.868 ( 0.085 -1.481 0.805) 1.688 13.868 ( -0.085 1.481 0.805) 1.688 14.035 ( -0.597 -2.246 0.281) 2.341 14.035 ( 0.597 2.246 0.281) 2.341 14.158 ( -1.181 -2.615 -0.261) 2.881 14.158 ( 1.181 2.615 -0.261) 2.881 14.452 ( -0.442 -1.995 -0.431) 2.089 14.452 ( 0.442 1.995 -0.431) 2.089 14.618 ( -0.528 -0.785 -0.620) 1.131 14.618 ( 0.528 0.785 -0.620) 1.131 15.236 ( -0.568 -1.211 0.741) 1.530 15.236 ( 0.568 1.211 0.741) 1.530 ======================= Grid point 84 (41/50) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -5.226 26.889 0.000) 27.392 1.563 ( 0.295 33.090 0.000) 33.092 2.132 ( 1.717 26.760 0.000) 26.815 2.134 ( -0.988 -3.663 -0.000) 3.793 2.458 ( 2.995 -4.330 -0.000) 5.265 2.634 ( -9.676 6.905 -0.000) 11.887 2.729 ( -0.648 2.094 0.000) 2.192 2.738 ( 8.831 4.652 0.000) 9.981 2.922 ( 10.706 -0.977 0.000) 10.751 3.070 ( -4.808 6.846 0.000) 8.366 3.097 ( 0.832 4.625 0.000) 4.699 3.268 ( -2.077 3.260 0.000) 3.865 3.295 ( -1.908 0.708 -0.000) 2.035 3.342 ( -0.116 -1.338 -0.000) 1.343 3.367 ( -1.945 3.003 0.000) 3.578 3.382 ( 2.046 -1.640 0.000) 2.622 3.505 ( -4.070 -2.429 -0.000) 4.740 3.695 ( 4.840 -1.160 0.000) 4.977 3.724 ( -1.565 -4.772 -0.000) 5.022 3.799 ( -2.586 -4.330 -0.000) 5.043 4.311 ( 5.774 -2.110 0.000) 6.148 4.483 ( -4.319 -3.122 -0.000) 5.329 4.601 ( 1.005 6.455 0.000) 6.532 4.629 ( -0.947 -2.849 -0.000) 3.002 4.793 ( 0.275 -1.805 -0.000) 1.826 4.904 ( -0.232 4.671 0.000) 4.677 4.923 ( -0.238 -2.248 -0.000) 2.261 5.013 ( 0.541 -1.722 -0.000) 1.805 5.163 ( 1.895 1.737 0.000) 2.571 5.215 ( 1.983 1.387 0.000) 2.420 5.323 ( -0.338 -0.168 -0.000) 0.377 5.687 ( -17.408 -9.091 -0.000) 19.639 5.777 ( 13.766 -9.190 0.000) 16.552 6.437 ( -0.004 -21.534 -0.000) 21.534 6.805 ( -1.682 2.136 -0.000) 2.719 6.963 ( 2.127 -4.323 -0.000) 4.818 7.214 ( -1.735 0.153 -0.000) 1.742 7.225 ( 2.716 1.252 0.000) 2.990 7.382 ( -2.334 7.396 0.000) 7.756 7.421 ( 0.475 5.451 0.000) 5.472 8.103 ( 4.371 2.798 0.000) 5.190 8.192 ( -1.575 1.489 -0.000) 2.167 8.265 ( -3.883 8.546 0.000) 9.387 8.269 ( 0.930 -1.518 -0.000) 1.780 8.367 ( -0.788 -2.043 -0.000) 2.190 8.489 ( -0.436 -1.066 -0.000) 1.152 8.563 ( 2.563 0.553 0.000) 2.622 8.576 ( 0.037 -1.201 -0.000) 1.201 8.760 ( 0.830 -5.644 -0.000) 5.705 8.773 ( -0.767 -5.248 -0.000) 5.304 8.881 ( -1.496 -0.718 -0.000) 1.659 8.912 ( 0.741 -0.977 -0.000) 1.226 9.478 ( 0.211 3.133 0.000) 3.140 9.614 ( -0.160 -2.083 -0.000) 2.089 11.209 ( 0.082 0.846 0.000) 0.850 11.221 ( -0.146 0.676 0.000) 0.691 11.719 ( 0.120 1.543 0.000) 1.548 11.826 ( -0.090 -2.641 -0.000) 2.642 12.962 ( -0.852 1.976 0.000) 2.152 12.983 ( 1.048 3.439 0.000) 3.595 13.031 ( 0.570 -0.815 -0.000) 0.995 13.066 ( -0.748 0.385 -0.000) 0.841 13.597 ( -0.241 0.038 -0.000) 0.244 13.692 ( 0.008 -3.834 -0.000) 3.834 13.820 ( 0.431 -1.868 -0.000) 1.917 13.861 ( 0.106 -3.344 -0.000) 3.345 14.000 ( -2.272 1.644 -0.000) 2.804 14.012 ( 1.644 0.781 0.000) 1.820 14.050 ( 1.777 2.679 0.000) 3.214 14.087 ( -2.056 1.287 -0.000) 2.426 14.127 ( 0.976 1.865 0.000) 2.105 14.159 ( -0.448 0.947 0.000) 1.048 14.393 ( 2.627 -3.077 0.000) 4.046 14.413 ( -1.647 -3.749 -0.000) 4.095 14.479 ( -2.179 0.432 -0.000) 2.222 14.538 ( 1.272 -1.439 0.000) 1.920 15.325 ( 0.111 3.326 0.000) 3.328 15.336 ( -0.104 2.899 0.000) 2.901 ======================= Grid point 85 (42/50) ======================= q-point: ( 0.25 -0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 2.690 16.478 0.000) 16.696 1.913 ( -11.257 -3.739 -0.000) 11.862 2.213 ( -15.140 -5.883 -0.000) 16.242 2.243 ( 6.514 14.596 0.000) 15.984 2.430 ( -6.771 -2.387 -0.000) 7.179 2.434 ( -0.063 7.429 0.000) 7.429 2.657 ( -6.821 10.297 0.000) 12.351 2.821 ( -8.528 0.947 -0.000) 8.581 3.164 ( 4.561 -1.100 0.000) 4.692 3.184 ( -2.090 2.020 -0.000) 2.907 3.290 ( 0.004 -0.879 -0.000) 0.879 3.296 ( -0.138 -1.202 -0.000) 1.210 3.316 ( 1.551 0.795 0.000) 1.743 3.374 ( 0.661 -1.756 -0.000) 1.876 3.411 ( 0.088 3.740 0.000) 3.741 3.463 ( -0.206 0.553 0.000) 0.590 3.499 ( -10.447 -7.155 -0.000) 12.663 3.554 ( 5.472 9.589 0.000) 11.041 3.603 ( 0.237 -4.304 -0.000) 4.310 3.783 ( 4.659 -0.353 0.000) 4.673 4.316 ( -4.222 -4.995 -0.000) 6.540 4.482 ( 8.396 -1.053 0.000) 8.462 4.536 ( 2.475 4.058 0.000) 4.753 4.678 ( -6.075 1.920 -0.000) 6.371 4.764 ( 1.116 -8.276 -0.000) 8.351 4.848 ( 3.731 0.847 0.000) 3.826 4.998 ( 0.139 2.470 0.000) 2.474 5.045 ( -4.258 -0.912 -0.000) 4.355 5.156 ( -7.325 2.032 -0.000) 7.602 5.218 ( -4.417 1.349 -0.000) 4.618 5.291 ( 0.202 1.848 0.000) 1.859 5.351 ( 3.306 8.364 0.000) 8.994 5.989 ( 3.155 -22.302 -0.000) 22.524 5.998 ( 20.268 -3.664 0.000) 20.596 6.850 ( 1.773 2.268 0.000) 2.879 6.895 ( -0.829 -3.370 -0.000) 3.471 7.208 ( -0.366 0.779 0.000) 0.861 7.251 ( 0.897 -2.038 -0.000) 2.227 7.458 ( -3.954 5.444 0.000) 6.728 7.492 ( -3.304 3.277 -0.000) 4.654 8.130 ( -3.114 -0.633 -0.000) 3.178 8.214 ( 1.402 0.584 0.000) 1.518 8.286 ( -2.922 -1.408 -0.000) 3.243 8.313 ( 1.652 1.936 0.000) 2.545 8.403 ( 1.478 6.694 0.000) 6.855 8.454 ( -2.645 -0.889 -0.000) 2.791 8.549 ( 1.993 -3.512 -0.000) 4.038 8.620 ( -1.022 -4.080 -0.000) 4.206 8.683 ( 5.679 -1.878 0.000) 5.981 8.685 ( 1.342 -1.899 -0.000) 2.325 8.857 ( -0.012 1.541 0.000) 1.541 8.897 ( -0.021 -0.856 -0.000) 0.856 9.548 ( -1.990 -1.659 -0.000) 2.591 9.554 ( 1.778 1.826 0.000) 2.548 11.224 ( -0.469 0.097 -0.000) 0.479 11.228 ( 0.030 0.404 0.000) 0.405 11.763 ( -1.264 -1.551 -0.000) 2.001 11.766 ( 1.619 1.167 0.000) 1.996 12.994 ( 0.220 1.704 0.000) 1.719 13.009 ( -1.431 -0.433 -0.000) 1.495 13.042 ( -1.994 -0.212 -0.000) 2.005 13.064 ( 0.540 1.590 0.000) 1.680 13.615 ( 1.835 0.658 0.000) 1.949 13.619 ( -0.510 -1.845 -0.000) 1.914 13.814 ( 1.037 -2.276 -0.000) 2.502 13.817 ( 2.351 -1.423 0.000) 2.748 13.995 ( -1.590 1.949 -0.000) 2.515 14.037 ( -0.651 0.647 -0.000) 0.918 14.073 ( -1.492 0.581 -0.000) 1.601 14.108 ( 0.286 0.713 0.000) 0.769 14.159 ( -1.425 0.363 -0.000) 1.470 14.183 ( -0.307 1.481 0.000) 1.512 14.321 ( 0.822 -2.130 -0.000) 2.283 14.391 ( 3.135 -2.890 0.000) 4.264 14.474 ( 0.178 1.848 0.000) 1.857 14.521 ( 0.096 -1.441 -0.000) 1.444 15.368 ( -1.705 1.393 -0.000) 2.201 15.372 ( -1.312 1.619 -0.000) 2.083 ======================= Grid point 89 (43/50) ======================= q-point: ( 0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( -0.487 11.237 0.100) 11.248 2.095 ( 0.175 3.816 3.937) 5.486 2.112 ( 2.988 -0.517 -0.698) 3.111 2.152 ( -2.942 -3.670 -2.134) 5.165 2.659 ( -1.169 3.349 8.773) 9.463 2.769 ( 0.100 2.388 1.773) 2.976 2.802 ( -1.850 0.149 5.898) 6.183 2.868 ( 6.747 5.381 1.584) 8.774 2.976 ( -1.626 -7.284 -1.714) 7.657 3.131 ( -2.490 7.568 0.288) 7.973 3.222 ( 0.469 3.497 0.577) 3.575 3.280 ( -1.560 1.536 -1.338) 2.566 3.312 ( 2.127 0.872 -3.009) 3.786 3.330 ( 0.600 -0.368 -1.206) 1.397 3.378 ( -1.952 -1.344 -1.023) 2.582 3.430 ( -1.367 -1.665 -1.302) 2.517 3.500 ( -0.242 3.284 -3.527) 4.825 3.559 ( 2.771 2.730 -1.663) 4.231 3.701 ( -0.927 -3.606 -2.637) 4.563 3.839 ( 0.119 0.677 2.831) 2.913 4.314 ( 0.434 0.297 0.326) 0.619 4.435 ( 1.191 -6.934 -0.960) 7.101 4.531 ( 2.534 6.109 -4.124) 7.794 4.641 ( -5.273 0.143 -5.168) 7.385 4.817 ( 1.098 4.508 8.359) 9.561 4.954 ( 0.409 2.239 6.000) 6.417 4.994 ( -0.226 0.889 -0.305) 0.967 5.092 ( 2.016 4.019 -0.041) 4.497 5.204 ( -0.695 -1.301 -1.461) 2.076 5.231 ( -0.004 4.387 1.563) 4.657 5.334 ( -0.820 5.314 3.259) 6.288 5.634 ( -0.692 -9.949 8.304) 12.977 5.918 ( 0.343 -3.948 12.454) 13.069 6.176 ( 0.160 -19.997 9.431) 22.110 6.633 ( 0.066 -1.578 -11.189) 11.300 6.779 ( -0.140 -1.314 -4.003) 4.215 7.354 ( 0.193 3.118 5.056) 5.943 7.380 ( -0.037 0.491 7.007) 7.024 7.562 ( 0.197 5.200 1.347) 5.375 7.576 ( -0.452 4.001 2.563) 4.773 7.912 ( 0.237 -2.784 -7.541) 8.042 8.060 ( 0.443 -1.757 -8.972) 9.153 8.256 ( 0.426 2.424 -3.397) 4.195 8.282 ( -1.782 1.615 -3.875) 4.561 8.338 ( 0.328 0.281 -1.663) 1.718 8.372 ( 0.064 -1.348 0.458) 1.425 8.533 ( 1.121 0.954 -0.048) 1.473 8.612 ( -1.944 -1.541 1.680) 2.996 8.639 ( 1.353 -3.159 -0.075) 3.438 8.891 ( -0.099 0.931 3.218) 3.352 8.955 ( 0.019 -2.388 8.734) 9.055 9.049 ( -0.005 -0.799 4.733) 4.800 9.512 ( 0.178 2.428 -1.180) 2.705 9.553 ( -0.169 -1.203 -1.219) 1.721 11.175 ( -0.040 -0.818 -0.994) 1.288 11.294 ( 0.033 0.894 1.397) 1.659 11.862 ( 0.102 0.719 5.489) 5.537 11.889 ( -0.103 -1.816 5.353) 5.654 12.673 ( 0.005 0.284 -8.431) 8.436 12.750 ( -0.001 1.612 -8.496) 8.647 13.271 ( -0.006 -0.080 5.484) 5.484 13.404 ( 0.037 2.760 8.425) 8.865 13.592 ( -0.158 0.051 -0.407) 0.439 13.631 ( 0.093 -3.178 0.319) 3.195 13.780 ( 0.236 -0.839 -0.430) 0.972 13.795 ( -0.210 -2.155 -0.241) 2.178 13.935 ( 0.138 0.468 -5.026) 5.049 13.999 ( 0.138 1.006 -1.356) 1.694 14.012 ( -0.338 0.066 -0.844) 0.912 14.077 ( 0.087 -0.737 -1.086) 1.315 14.163 ( -0.051 1.895 1.745) 2.576 14.263 ( -0.343 3.381 0.914) 3.519 14.331 ( 0.679 -1.492 0.721) 1.791 14.410 ( -0.148 -2.878 1.535) 3.265 14.531 ( -0.695 0.962 2.093) 2.406 14.560 ( 0.542 -1.447 2.279) 2.753 15.312 ( 0.005 1.065 -3.044) 3.225 15.359 ( -0.006 1.811 -1.669) 2.463 ======================= Grid point 93 (44/50) ======================= q-point: (-0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( -0.000 -0.000 4.258) 4.258 2.071 ( -0.000 -0.000 4.213) 4.213 2.372 ( -0.000 -0.000 4.891) 4.891 2.372 ( -0.000 -0.000 4.891) 4.891 2.899 ( 0.000 0.000 -1.729) 1.729 2.920 ( 0.000 0.000 -11.235) 11.235 2.920 ( 0.000 0.000 -11.235) 11.235 2.960 ( -0.000 -0.000 2.705) 2.705 3.058 ( 0.000 0.000 -1.509) 1.509 3.058 ( 0.000 0.000 -1.509) 1.509 3.067 ( -0.000 -0.000 9.557) 9.557 3.212 ( 0.000 0.000 -0.412) 0.412 3.256 ( 0.000 0.000 -2.940) 2.940 3.256 ( 0.000 0.000 -2.940) 2.940 3.345 ( 0.000 0.000 -0.842) 0.842 3.367 ( 0.000 0.000 -1.351) 1.351 3.460 ( -0.000 -0.000 0.355) 0.355 3.460 ( -0.000 -0.000 0.355) 0.355 3.513 ( 0.000 0.000 -1.328) 1.328 3.900 ( -0.000 -0.000 0.090) 0.090 4.208 ( 0.000 0.000 -0.154) 0.154 4.208 ( 0.000 0.000 -0.154) 0.154 4.581 ( -0.000 -0.000 2.052) 2.052 4.581 ( -0.000 -0.000 2.052) 2.052 4.866 ( 0.000 0.000 -3.518) 3.518 5.050 ( 0.000 0.000 -2.961) 2.961 5.092 ( -0.000 -0.000 4.798) 4.798 5.137 ( 0.000 0.000 -0.236) 0.236 5.137 ( 0.000 0.000 -0.236) 0.236 5.317 ( 0.000 0.000 -0.364) 0.364 5.505 ( 0.000 0.000 -16.369) 16.369 6.091 ( 0.000 0.000 -4.358) 4.358 6.128 ( -0.000 -0.000 13.079) 13.079 6.469 ( -0.000 -0.000 15.475) 15.475 6.469 ( -0.000 -0.000 15.475) 15.475 6.606 ( 0.000 0.000 -2.736) 2.736 7.518 ( 0.000 0.000 -10.165) 10.165 7.546 ( 0.000 0.000 -1.347) 1.347 7.546 ( 0.000 0.000 -1.347) 1.347 7.646 ( 0.000 0.000 -8.741) 8.741 7.806 ( -0.000 -0.000 7.896) 7.896 7.806 ( -0.000 -0.000 7.896) 7.896 8.033 ( 0.000 0.000 -3.976) 3.976 8.203 ( 0.000 0.000 -2.056) 2.056 8.270 ( 0.000 0.000 -3.129) 3.129 8.270 ( 0.000 0.000 -3.129) 3.129 8.633 ( -0.000 -0.000 0.844) 0.844 8.651 ( -0.000 -0.000 2.762) 2.762 8.651 ( -0.000 -0.000 2.762) 2.762 8.987 ( 0.000 0.000 -0.138) 0.138 9.199 ( -0.000 -0.000 4.360) 4.360 9.274 ( -0.000 -0.000 6.749) 6.749 9.443 ( 0.000 0.000 -4.129) 4.129 9.443 ( 0.000 0.000 -4.129) 4.129 11.155 ( -0.000 -0.000 0.979) 0.979 11.334 ( 0.000 0.000 -0.045) 0.045 12.143 ( -0.000 -0.000 8.176) 8.176 12.143 ( -0.000 -0.000 8.176) 8.176 12.328 ( 0.000 0.000 -9.437) 9.437 12.430 ( 0.000 0.000 -8.275) 8.275 13.454 ( -0.000 -0.000 3.938) 3.938 13.542 ( 0.000 0.000 -2.534) 2.534 13.542 ( 0.000 0.000 -2.534) 2.534 13.736 ( -0.000 -0.000 5.311) 5.311 13.771 ( -0.000 -0.000 0.683) 0.683 13.771 ( -0.000 -0.000 0.683) 0.683 13.803 ( 0.000 0.000 -0.988) 0.988 13.985 ( 0.000 0.000 -0.247) 0.247 13.985 ( 0.000 0.000 -0.247) 0.247 14.014 ( 0.000 0.000 -1.108) 1.108 14.260 ( -0.000 -0.000 0.144) 0.144 14.305 ( 0.000 0.000 -3.323) 3.323 14.358 ( -0.000 -0.000 0.996) 0.996 14.358 ( -0.000 -0.000 0.996) 0.996 14.637 ( -0.000 -0.000 1.821) 1.821 14.637 ( -0.000 -0.000 1.821) 1.821 15.193 ( 0.000 0.000 -2.293) 2.293 15.302 ( 0.000 0.000 -1.621) 1.621 ======================= Grid point 111 (45/50) ======================= q-point: ( 0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -0.235 10.354 3.726) 11.006 2.032 ( -1.002 15.263 -3.947) 15.797 2.059 ( -0.280 -2.458 1.780) 3.048 2.336 ( 1.448 0.065 -8.209) 8.336 2.477 ( -0.514 3.757 9.298) 10.042 2.666 ( -1.889 -5.871 4.598) 7.692 2.795 ( -1.830 6.178 -0.974) 6.517 2.856 ( 8.048 5.985 -0.488) 10.042 3.042 ( -4.311 -3.073 -3.412) 6.298 3.166 ( 0.204 3.832 -3.894) 5.467 3.198 ( 0.045 2.258 0.761) 2.383 3.286 ( 0.063 2.557 0.365) 2.583 3.321 ( 0.304 -0.158 0.838) 0.905 3.360 ( 0.136 1.915 -1.542) 2.462 3.421 ( -3.136 2.964 -1.917) 4.722 3.451 ( -0.500 -1.647 -1.013) 1.997 3.521 ( 0.829 8.722 3.815) 9.556 3.573 ( 4.085 1.549 -2.440) 5.004 3.723 ( -1.443 -3.953 0.548) 4.243 3.743 ( -0.647 -2.222 6.043) 6.471 4.300 ( 3.441 1.058 0.587) 3.647 4.434 ( -2.599 -7.088 0.539) 7.569 4.599 ( -0.742 8.516 0.802) 8.586 4.641 ( -1.201 1.927 0.257) 2.285 4.777 ( 1.133 -0.121 -1.870) 2.190 4.865 ( 0.541 -3.990 3.436) 5.293 4.974 ( -0.732 2.903 -0.183) 2.999 5.100 ( 1.051 5.292 1.560) 5.616 5.193 ( 2.660 3.530 -0.520) 4.450 5.259 ( 0.045 -0.170 -2.096) 2.104 5.306 ( 0.172 2.083 -0.235) 2.103 5.522 ( -7.975 -10.295 3.158) 13.400 5.707 ( 4.632 -4.280 8.538) 10.615 6.018 ( 0.014 -23.195 6.318) 24.040 6.796 ( -0.640 0.119 -5.282) 5.322 6.853 ( 0.638 -1.650 -3.193) 3.650 7.260 ( -1.099 0.734 3.979) 4.193 7.269 ( 1.277 0.088 3.899) 4.103 7.532 ( -1.317 4.839 1.538) 5.246 7.537 ( 0.924 4.270 1.331) 4.567 8.050 ( 0.564 -0.836 -6.569) 6.646 8.230 ( 1.886 2.142 -4.103) 4.998 8.285 ( 0.928 2.843 -0.087) 2.992 8.304 ( -4.035 -2.296 -2.489) 5.268 8.361 ( -0.985 -0.891 -0.546) 1.436 8.411 ( 1.088 2.438 -3.465) 4.374 8.534 ( 1.005 -1.821 -0.060) 2.080 8.593 ( 0.382 0.799 0.475) 1.005 8.651 ( -0.481 -3.397 -0.598) 3.482 8.779 ( -0.009 -3.870 8.777) 9.593 8.847 ( -0.129 0.216 0.599) 0.650 8.960 ( -0.004 -0.843 4.390) 4.471 9.528 ( 0.186 2.055 -0.449) 2.111 9.568 ( -0.175 -1.606 -0.407) 1.666 11.198 ( -0.022 -0.132 -1.384) 1.390 11.263 ( 0.005 0.782 1.731) 1.899 11.778 ( 0.102 0.977 2.992) 3.149 11.807 ( -0.095 -1.759 2.920) 3.411 12.839 ( -0.008 0.384 -8.561) 8.569 12.910 ( 0.017 1.631 -7.854) 8.022 13.156 ( 0.024 0.257 6.490) 6.495 13.227 ( -0.019 1.717 9.130) 9.290 13.596 ( -0.172 -0.012 -0.093) 0.196 13.626 ( 0.122 -2.706 0.199) 2.716 13.787 ( 0.136 -0.945 -0.254) 0.988 13.800 ( -0.064 -2.115 -0.218) 2.127 14.013 ( -0.019 1.261 -1.547) 1.996 14.024 ( 0.084 0.458 -0.584) 0.747 14.047 ( -0.032 0.915 -3.775) 3.884 14.107 ( -0.088 -0.094 -2.402) 2.405 14.131 ( -0.031 1.094 1.474) 1.836 14.236 ( -0.177 3.217 1.911) 3.746 14.321 ( 0.657 -2.205 0.134) 2.305 14.372 ( -0.224 -3.266 2.295) 3.998 14.499 ( -1.114 0.619 1.081) 1.671 14.523 ( 0.912 -1.343 1.438) 2.169 15.362 ( 0.019 1.683 -1.938) 2.567 15.384 ( -0.018 2.057 -0.759) 2.192 ======================= Grid point 115 (46/50) ======================= q-point: ( 0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 0.000 0.000 -7.742) 7.742 2.005 ( -0.000 -0.000 1.406) 1.406 2.247 ( -0.000 -0.000 7.236) 7.236 2.247 ( -0.000 -0.000 7.236) 7.236 2.856 ( -0.000 -0.000 5.989) 5.989 2.911 ( -0.000 -0.000 7.157) 7.157 2.911 ( -0.000 -0.000 7.157) 7.157 2.936 ( 0.000 0.000 -1.071) 1.071 2.954 ( -0.000 -0.000 2.919) 2.919 3.202 ( 0.000 0.000 -8.104) 8.104 3.202 ( 0.000 0.000 -8.104) 8.104 3.249 ( 0.000 0.000 -3.052) 3.052 3.295 ( 0.000 0.000 -0.244) 0.244 3.295 ( 0.000 0.000 -0.244) 0.244 3.361 ( -0.000 -0.000 1.670) 1.670 3.365 ( 0.000 0.000 -1.335) 1.335 3.484 ( 0.000 0.000 -3.699) 3.699 3.484 ( 0.000 0.000 -3.699) 3.699 3.557 ( 0.000 0.000 -2.615) 2.615 3.894 ( -0.000 -0.000 0.663) 0.663 4.261 ( 0.000 0.000 -4.278) 4.278 4.261 ( 0.000 0.000 -4.278) 4.278 4.565 ( 0.000 0.000 -1.187) 1.187 4.565 ( 0.000 0.000 -1.187) 1.187 4.911 ( -0.000 -0.000 0.841) 0.841 4.991 ( -0.000 -0.000 3.346) 3.346 5.083 ( -0.000 -0.000 0.542) 0.542 5.153 ( 0.000 0.000 -1.185) 1.185 5.153 ( 0.000 0.000 -1.185) 1.185 5.313 ( -0.000 -0.000 0.590) 0.590 5.576 ( -0.000 -0.000 4.984) 4.984 5.833 ( -0.000 -0.000 16.084) 16.084 6.156 ( -0.000 -0.000 15.923) 15.923 6.156 ( -0.000 -0.000 15.923) 15.923 6.334 ( 0.000 0.000 -16.357) 16.357 6.678 ( 0.000 0.000 -4.311) 4.311 7.514 ( -0.000 -0.000 5.076) 5.076 7.514 ( -0.000 -0.000 5.076) 5.076 7.682 ( -0.000 -0.000 4.061) 4.061 7.682 ( -0.000 -0.000 4.061) 4.061 7.691 ( 0.000 0.000 -8.891) 8.891 7.840 ( 0.000 0.000 -9.970) 9.970 8.147 ( 0.000 0.000 -7.356) 7.356 8.252 ( 0.000 0.000 -2.662) 2.662 8.322 ( 0.000 0.000 -1.949) 1.949 8.322 ( 0.000 0.000 -1.949) 1.949 8.602 ( -0.000 -0.000 2.252) 2.252 8.609 ( -0.000 -0.000 1.382) 1.382 8.609 ( -0.000 -0.000 1.382) 1.382 8.963 ( -0.000 -0.000 2.481) 2.481 9.093 ( -0.000 -0.000 6.881) 6.881 9.143 ( -0.000 -0.000 6.071) 6.071 9.507 ( 0.000 0.000 -2.386) 2.386 9.507 ( 0.000 0.000 -2.386) 2.386 11.149 ( 0.000 0.000 -0.317) 0.317 11.326 ( -0.000 -0.000 0.823) 0.823 11.992 ( -0.000 -0.000 7.101) 7.101 11.992 ( -0.000 -0.000 7.101) 7.101 12.507 ( 0.000 0.000 -8.866) 8.866 12.597 ( 0.000 0.000 -8.718) 8.718 13.368 ( -0.000 -0.000 4.714) 4.714 13.578 ( 0.000 0.000 -1.190) 1.190 13.578 ( 0.000 0.000 -1.190) 1.190 13.609 ( -0.000 -0.000 7.675) 7.675 13.765 ( 0.000 0.000 -0.068) 0.068 13.765 ( 0.000 0.000 -0.068) 0.068 13.848 ( 0.000 0.000 -3.589) 3.589 13.995 ( 0.000 0.000 -0.729) 0.729 13.995 ( 0.000 0.000 -0.729) 0.729 14.038 ( 0.000 0.000 -1.320) 1.320 14.231 ( -0.000 -0.000 2.163) 2.163 14.336 ( -0.000 -0.000 1.187) 1.187 14.336 ( -0.000 -0.000 1.187) 1.187 14.362 ( 0.000 0.000 -1.789) 1.789 14.592 ( -0.000 -0.000 2.613) 2.613 14.592 ( -0.000 -0.000 2.613) 2.613 15.253 ( 0.000 0.000 -3.582) 3.582 15.339 ( 0.000 0.000 -2.101) 2.101 ======================= Grid point 134 (47/50) ======================= q-point: ( 0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -0.703 11.332 0.000) 11.354 2.031 ( -0.621 -5.214 -0.000) 5.251 2.150 ( 0.736 21.286 0.000) 21.299 2.327 ( -0.510 1.336 0.000) 1.430 2.431 ( 1.065 2.481 0.000) 2.700 2.621 ( -2.552 -6.086 -0.000) 6.599 2.806 ( -1.548 5.716 0.000) 5.922 2.869 ( 6.496 4.788 0.000) 8.070 3.079 ( -4.924 8.653 0.000) 9.956 3.154 ( 1.833 2.196 0.000) 2.861 3.274 ( -0.224 1.002 0.000) 1.027 3.281 ( 1.665 2.746 0.000) 3.211 3.338 ( -2.559 0.995 -0.000) 2.745 3.344 ( 1.825 0.857 0.000) 2.017 3.436 ( -3.152 1.970 -0.000) 3.717 3.454 ( 2.780 9.373 0.000) 9.777 3.470 ( -0.013 1.507 0.000) 1.507 3.613 ( -1.066 -4.870 -0.000) 4.986 3.649 ( 7.202 -1.979 0.000) 7.469 3.714 ( -6.719 -3.590 -0.000) 7.618 4.295 ( 5.546 0.771 0.000) 5.599 4.427 ( -4.688 -6.085 -0.000) 7.682 4.565 ( -5.802 3.065 -0.000) 6.562 4.670 ( 4.873 0.326 0.000) 4.884 4.769 ( 3.682 0.323 0.000) 3.696 4.844 ( -2.707 -3.936 -0.000) 4.778 5.006 ( -1.430 4.902 0.000) 5.106 5.050 ( 2.275 2.932 0.000) 3.711 5.218 ( 2.961 4.030 0.000) 5.000 5.258 ( 2.240 3.102 0.000) 3.827 5.341 ( 0.646 1.111 0.000) 1.285 5.487 ( -18.905 -8.778 -0.000) 20.843 5.617 ( 12.256 -5.891 0.000) 13.599 5.951 ( -0.192 -24.628 -0.000) 24.629 6.845 ( -1.223 1.461 -0.000) 1.906 6.889 ( 1.263 -2.630 -0.000) 2.918 7.219 ( -0.941 0.246 -0.000) 0.973 7.230 ( 1.143 -0.477 0.000) 1.239 7.515 ( -1.089 4.992 0.000) 5.109 7.524 ( 0.610 4.081 0.000) 4.126 8.155 ( 2.960 1.847 0.000) 3.489 8.191 ( -2.390 -1.319 -0.000) 2.729 8.283 ( 0.944 2.429 0.000) 2.606 8.329 ( -0.785 -1.288 -0.000) 1.508 8.432 ( -2.195 7.001 0.000) 7.337 8.474 ( -0.285 -0.364 -0.000) 0.463 8.527 ( -1.729 -3.167 -0.000) 3.608 8.562 ( 5.478 -0.766 0.000) 5.531 8.653 ( -1.548 -3.994 -0.000) 4.284 8.675 ( 0.004 -3.897 -0.000) 3.897 8.872 ( -1.279 -0.153 -0.000) 1.288 8.887 ( 1.060 -1.257 0.000) 1.644 9.532 ( 0.197 1.879 0.000) 1.889 9.572 ( -0.181 -1.753 -0.000) 1.763 11.226 ( 0.086 0.659 0.000) 0.665 11.231 ( -0.108 0.265 0.000) 0.286 11.748 ( 0.105 1.087 0.000) 1.092 11.778 ( -0.094 -1.723 -0.000) 1.726 12.998 ( -0.486 1.382 0.000) 1.465 13.018 ( 0.442 -0.440 0.000) 0.623 13.049 ( 0.723 2.544 0.000) 2.645 13.073 ( -0.674 0.305 -0.000) 0.740 13.597 ( -0.158 -0.026 -0.000) 0.160 13.624 ( 0.112 -2.514 -0.000) 2.516 13.790 ( 0.097 -1.004 -0.000) 1.009 13.802 ( -0.003 -2.153 -0.000) 2.153 14.026 ( -1.264 0.837 -0.000) 1.516 14.028 ( 1.154 0.635 0.000) 1.317 14.094 ( 1.016 1.478 0.000) 1.794 14.104 ( -1.046 0.512 -0.000) 1.165 14.173 ( 0.947 2.470 0.000) 2.645 14.186 ( -1.056 1.574 0.000) 1.896 14.328 ( 2.465 -2.907 0.000) 3.811 14.336 ( -2.058 -3.446 -0.000) 4.014 14.489 ( -1.401 0.431 -0.000) 1.466 14.508 ( 1.195 -1.239 0.000) 1.721 15.385 ( 0.111 2.207 0.000) 2.209 15.388 ( -0.109 1.902 0.000) 1.905 ======================= Grid point 138 (48/50) ======================= q-point: ( 0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 0.000 0.000 -5.020) 5.020 2.110 ( -0.000 -0.000 6.378) 6.378 2.110 ( -0.000 -0.000 6.378) 6.378 2.129 ( 0.000 0.000 -15.111) 15.111 2.741 ( -0.000 -0.000 8.862) 8.862 2.741 ( -0.000 -0.000 8.862) 8.862 2.780 ( -0.000 -0.000 1.660) 1.660 2.929 ( 0.000 0.000 -1.047) 1.047 2.931 ( -0.000 -0.000 1.303) 1.303 3.269 ( -0.000 -0.000 1.223) 1.223 3.269 ( -0.000 -0.000 1.223) 1.223 3.307 ( 0.000 0.000 -2.275) 2.275 3.323 ( -0.000 -0.000 1.762) 1.762 3.324 ( 0.000 0.000 -3.670) 3.670 3.324 ( 0.000 0.000 -3.670) 3.670 3.402 ( 0.000 0.000 -2.454) 2.454 3.580 ( 0.000 0.000 -4.881) 4.881 3.580 ( 0.000 0.000 -4.881) 4.881 3.594 ( 0.000 0.000 -0.939) 0.939 3.856 ( -0.000 -0.000 3.929) 3.929 4.321 ( 0.000 0.000 -1.212) 1.212 4.321 ( 0.000 0.000 -1.212) 1.212 4.647 ( 0.000 0.000 -6.418) 6.418 4.647 ( 0.000 0.000 -6.418) 6.418 4.800 ( -0.000 -0.000 7.357) 7.357 4.998 ( -0.000 -0.000 8.141) 8.141 4.999 ( 0.000 0.000 -1.285) 1.285 5.180 ( 0.000 0.000 -1.843) 1.843 5.180 ( 0.000 0.000 -1.843) 1.843 5.296 ( -0.000 -0.000 1.789) 1.789 5.449 ( -0.000 -0.000 6.194) 6.194 5.545 ( -0.000 -0.000 12.012) 12.012 5.870 ( -0.000 -0.000 12.882) 12.882 5.870 ( -0.000 -0.000 12.882) 12.882 6.618 ( 0.000 0.000 -11.872) 11.872 6.766 ( 0.000 0.000 -4.446) 4.446 7.384 ( -0.000 -0.000 7.038) 7.038 7.384 ( -0.000 -0.000 7.038) 7.038 7.626 ( -0.000 -0.000 2.298) 2.298 7.626 ( -0.000 -0.000 2.298) 2.298 7.876 ( 0.000 0.000 -9.351) 9.351 8.032 ( 0.000 0.000 -10.384) 10.384 8.292 ( 0.000 0.000 -0.962) 0.962 8.306 ( 0.000 0.000 -8.324) 8.324 8.341 ( -0.000 -0.000 0.038) 0.038 8.341 ( -0.000 -0.000 0.038) 0.038 8.552 ( -0.000 -0.000 2.560) 2.560 8.598 ( 0.000 0.000 -0.168) 0.168 8.598 ( 0.000 0.000 -0.168) 0.168 8.901 ( -0.000 -0.000 3.488) 3.488 8.929 ( -0.000 -0.000 9.406) 9.406 9.041 ( -0.000 -0.000 4.754) 4.754 9.539 ( 0.000 0.000 -0.966) 0.966 9.539 ( 0.000 0.000 -0.966) 0.966 11.166 ( 0.000 0.000 -1.316) 1.316 11.303 ( -0.000 -0.000 1.427) 1.427 11.869 ( -0.000 -0.000 5.330) 5.330 11.869 ( -0.000 -0.000 5.330) 5.330 12.676 ( 0.000 0.000 -8.468) 8.468 12.767 ( 0.000 0.000 -8.523) 8.523 13.271 ( -0.000 -0.000 5.285) 5.285 13.439 ( -0.000 -0.000 9.507) 9.507 13.592 ( 0.000 0.000 -0.354) 0.354 13.592 ( 0.000 0.000 -0.354) 0.354 13.771 ( 0.000 0.000 -0.387) 0.387 13.771 ( 0.000 0.000 -0.387) 0.387 13.940 ( 0.000 0.000 -5.728) 5.728 14.012 ( 0.000 0.000 -0.918) 0.918 14.012 ( 0.000 0.000 -0.918) 0.918 14.065 ( 0.000 0.000 -1.483) 1.483 14.186 ( -0.000 -0.000 2.255) 2.255 14.313 ( -0.000 -0.000 1.088) 1.088 14.313 ( -0.000 -0.000 1.088) 1.088 14.367 ( -0.000 -0.000 1.276) 1.276 14.542 ( -0.000 -0.000 2.320) 2.320 14.542 ( -0.000 -0.000 2.320) 2.320 15.324 ( 0.000 0.000 -3.425) 3.425 15.379 ( 0.000 0.000 -1.839) 1.839 ======================= Grid point 163 (49/50) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -0.000 -0.000 3.944) 3.944 2.007 ( -0.000 -0.000 3.944) 3.944 2.181 ( 0.000 0.000 -8.555) 8.555 2.363 ( 0.000 0.000 -5.461) 5.461 2.601 ( -0.000 -0.000 4.934) 4.934 2.601 ( -0.000 -0.000 4.934) 4.934 2.794 ( 0.000 0.000 -3.079) 3.079 2.898 ( -0.000 -0.000 1.811) 1.811 3.036 ( 0.000 0.000 -10.934) 10.934 3.247 ( -0.000 -0.000 0.762) 0.762 3.247 ( -0.000 -0.000 0.762) 0.762 3.306 ( 0.000 0.000 -0.211) 0.211 3.326 ( -0.000 -0.000 0.296) 0.296 3.374 ( 0.000 0.000 -1.566) 1.566 3.374 ( 0.000 0.000 -1.566) 1.566 3.446 ( 0.000 0.000 -1.187) 1.187 3.592 ( -0.000 -0.000 0.947) 0.947 3.648 ( 0.000 0.000 -1.972) 1.972 3.648 ( 0.000 0.000 -1.972) 1.972 3.719 ( -0.000 -0.000 9.918) 9.918 4.323 ( -0.000 -0.000 0.442) 0.442 4.323 ( -0.000 -0.000 0.442) 0.442 4.681 ( -0.000 -0.000 3.916) 3.916 4.755 ( 0.000 0.000 -3.543) 3.543 4.755 ( 0.000 0.000 -3.543) 3.543 4.807 ( -0.000 -0.000 9.659) 9.659 5.018 ( 0.000 0.000 -1.325) 1.325 5.207 ( -0.000 -0.000 6.918) 6.918 5.246 ( 0.000 0.000 -5.147) 5.147 5.246 ( 0.000 0.000 -5.147) 5.147 5.371 ( -0.000 -0.000 1.673) 1.673 5.402 ( -0.000 -0.000 3.168) 3.168 5.658 ( -0.000 -0.000 8.821) 8.821 5.658 ( -0.000 -0.000 8.821) 8.821 6.793 ( 0.000 0.000 -6.090) 6.090 6.840 ( 0.000 0.000 -2.764) 2.764 7.267 ( -0.000 -0.000 4.447) 4.447 7.267 ( -0.000 -0.000 4.447) 4.447 7.587 ( -0.000 -0.000 1.570) 1.570 7.587 ( -0.000 -0.000 1.570) 1.570 8.039 ( 0.000 0.000 -7.414) 7.414 8.259 ( 0.000 0.000 -12.282) 12.282 8.271 ( -0.000 -0.000 3.334) 3.334 8.329 ( -0.000 -0.000 0.811) 0.811 8.329 ( -0.000 -0.000 0.811) 0.811 8.449 ( 0.000 0.000 -5.774) 5.774 8.514 ( -0.000 -0.000 1.212) 1.212 8.608 ( 0.000 0.000 -0.559) 0.559 8.608 ( 0.000 0.000 -0.559) 0.559 8.734 ( -0.000 -0.000 10.357) 10.357 8.849 ( -0.000 -0.000 1.113) 1.113 8.951 ( -0.000 -0.000 4.493) 4.493 9.550 ( 0.000 0.000 -0.250) 0.250 9.550 ( 0.000 0.000 -0.250) 0.250 11.197 ( 0.000 0.000 -1.778) 1.778 11.271 ( -0.000 -0.000 1.840) 1.840 11.788 ( -0.000 -0.000 2.882) 2.882 11.788 ( -0.000 -0.000 2.882) 2.882 12.843 ( 0.000 0.000 -8.646) 8.646 12.927 ( 0.000 0.000 -7.825) 7.825 13.159 ( -0.000 -0.000 6.315) 6.315 13.247 ( -0.000 -0.000 9.642) 9.642 13.596 ( 0.000 0.000 -0.077) 0.077 13.596 ( 0.000 0.000 -0.077) 0.077 13.777 ( 0.000 0.000 -0.205) 0.205 13.777 ( 0.000 0.000 -0.205) 0.205 14.028 ( 0.000 0.000 -0.648) 0.648 14.028 ( 0.000 0.000 -0.648) 0.648 14.056 ( 0.000 0.000 -5.003) 5.003 14.104 ( 0.000 0.000 -3.269) 3.269 14.145 ( -0.000 -0.000 1.918) 1.918 14.296 ( -0.000 -0.000 0.622) 0.622 14.296 ( -0.000 -0.000 0.622) 0.622 14.313 ( -0.000 -0.000 4.190) 4.190 14.506 ( -0.000 -0.000 1.271) 1.271 14.506 ( -0.000 -0.000 1.271) 1.271 15.380 ( 0.000 0.000 -2.235) 2.235 15.406 ( 0.000 0.000 -0.826) 0.826 ======================= Grid point 187 (50/50) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -0.000 0.000 0.000) 0.000 1.966 ( -0.000 0.000 0.000) 0.000 2.336 ( -0.000 0.000 0.000) 0.000 2.336 ( -0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 -0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.287 ( -0.000 0.000 0.000) 0.000 3.287 ( -0.000 0.000 0.000) 0.000 3.358 ( -0.000 0.000 0.000) 0.000 3.358 ( -0.000 0.000 0.000) 0.000 3.389 ( -0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.580 ( -0.000 0.000 0.000) 0.000 3.580 ( -0.000 0.000 0.000) 0.000 3.664 ( -0.000 0.000 -0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 4.317 ( -0.000 0.000 0.000) 0.000 4.317 ( -0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.785 ( -0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 -0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.368 ( -0.000 0.000 0.000) 0.000 5.368 ( -0.000 0.000 0.000) 0.000 5.549 ( -0.000 0.000 -0.000) 0.000 5.549 ( -0.000 0.000 0.000) 0.000 6.860 ( -0.000 0.000 0.000) 0.000 6.860 ( -0.000 0.000 0.000) 0.000 7.222 ( -0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 7.571 ( 0.000 0.000 0.000) 0.000 7.571 ( -0.000 0.000 0.000) 0.000 8.173 ( -0.000 0.000 0.000) 0.000 8.173 ( -0.000 0.000 0.000) 0.000 8.320 ( -0.000 0.000 0.000) 0.000 8.320 ( 0.000 0.000 0.000) 0.000 8.470 ( -0.000 0.000 0.000) 0.000 8.470 ( -0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 8.614 ( -0.000 0.000 -0.000) 0.000 8.614 ( -0.000 0.000 -0.000) 0.000 8.871 ( 0.000 0.000 0.000) 0.000 8.871 ( 0.000 0.000 0.000) 0.000 9.552 ( 0.000 0.000 0.000) 0.000 9.552 ( -0.000 0.000 0.000) 0.000 11.233 ( 0.000 0.000 0.000) 0.000 11.233 ( 0.000 0.000 0.000) 0.000 11.760 ( -0.000 0.000 0.000) 0.000 11.760 ( 0.000 0.000 0.000) 0.000 13.013 ( -0.000 0.000 0.000) 0.000 13.013 ( -0.000 0.000 0.000) 0.000 13.077 ( 0.000 0.000 0.000) 0.000 13.077 ( 0.000 0.000 0.000) 0.000 13.597 ( 0.000 0.000 0.000) 0.000 13.597 ( 0.000 0.000 0.000) 0.000 13.779 ( 0.000 0.000 0.000) 0.000 13.779 ( -0.000 0.000 0.000) 0.000 14.035 ( -0.000 0.000 -0.000) 0.000 14.035 ( 0.000 0.000 0.000) 0.000 14.110 ( 0.000 0.000 0.000) 0.000 14.110 ( 0.000 0.000 0.000) 0.000 14.210 ( 0.000 0.000 0.000) 0.000 14.210 ( 0.000 0.000 0.000) 0.000 14.290 ( 0.000 0.000 0.000) 0.000 14.290 ( -0.000 0.000 0.000) 0.000 14.494 ( -0.000 0.000 0.000) 0.000 14.494 ( 0.000 0.000 0.000) 0.000 15.409 ( -0.000 0.000 0.000) 0.000 15.409 ( -0.000 0.000 0.000) 0.000 =================== 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 3/22464 10.0 1357.901 1357.901 2624.965 0.000 0.000 0.000 3/22464 20.0 143.558 143.558 261.489 0.000 0.000 0.000 3/22464 30.0 46.821 46.821 86.130 0.000 0.000 0.000 3/22464 40.0 25.308 25.308 46.110 0.000 0.000 0.000 3/22464 50.0 16.740 16.740 30.082 0.000 0.000 0.000 3/22464 60.0 12.310 12.310 21.833 0.000 0.000 0.000 3/22464 70.0 9.663 9.663 16.950 0.000 0.000 0.000 3/22464 80.0 7.925 7.925 13.782 0.000 0.000 0.000 3/22464 90.0 6.706 6.706 11.587 0.000 0.000 0.000 3/22464 100.0 5.808 5.808 9.989 0.000 0.000 0.000 3/22464 110.0 5.121 5.121 8.780 0.000 0.000 0.000 3/22464 120.0 4.579 4.579 7.835 0.000 0.000 0.000 3/22464 130.0 4.142 4.142 7.078 0.000 0.000 0.000 3/22464 140.0 3.782 3.782 6.459 0.000 0.000 0.000 3/22464 150.0 3.480 3.480 5.943 0.000 0.000 0.000 3/22464 160.0 3.224 3.224 5.506 0.000 0.000 0.000 3/22464 170.0 3.003 3.003 5.131 0.000 0.000 0.000 3/22464 180.0 2.812 2.812 4.807 0.000 0.000 0.000 3/22464 190.0 2.643 2.643 4.522 0.000 0.000 0.000 3/22464 200.0 2.495 2.495 4.271 0.000 0.000 0.000 3/22464 210.0 2.362 2.362 4.047 0.000 0.000 0.000 3/22464 220.0 2.244 2.244 3.847 0.000 0.000 0.000 3/22464 230.0 2.137 2.137 3.666 0.000 0.000 0.000 3/22464 240.0 2.039 2.039 3.502 0.000 0.000 0.000 3/22464 250.0 1.951 1.951 3.352 0.000 0.000 0.000 3/22464 260.0 1.870 1.870 3.215 0.000 0.000 0.000 3/22464 270.0 1.796 1.796 3.090 0.000 0.000 0.000 3/22464 280.0 1.727 1.727 2.974 0.000 0.000 0.000 3/22464 290.0 1.664 1.664 2.866 0.000 0.000 0.000 3/22464 300.0 1.605 1.605 2.766 0.000 0.000 0.000 3/22464 310.0 1.551 1.551 2.674 0.000 0.000 0.000 3/22464 320.0 1.500 1.500 2.587 0.000 0.000 0.000 3/22464 330.0 1.452 1.452 2.506 0.000 0.000 0.000 3/22464 340.0 1.407 1.407 2.430 0.000 0.000 0.000 3/22464 350.0 1.365 1.365 2.358 0.000 0.000 0.000 3/22464 360.0 1.326 1.326 2.291 0.000 0.000 0.000 3/22464 370.0 1.289 1.289 2.227 0.000 0.000 0.000 3/22464 380.0 1.253 1.253 2.167 0.000 0.000 0.000 3/22464 390.0 1.220 1.220 2.110 0.000 0.000 0.000 3/22464 400.0 1.189 1.189 2.056 0.000 0.000 0.000 3/22464 410.0 1.159 1.159 2.005 0.000 0.000 0.000 3/22464 420.0 1.130 1.130 1.957 0.000 0.000 0.000 3/22464 430.0 1.103 1.103 1.910 0.000 0.000 0.000 3/22464 440.0 1.077 1.077 1.866 0.000 0.000 0.000 3/22464 450.0 1.053 1.053 1.824 0.000 0.000 0.000 3/22464 460.0 1.029 1.029 1.784 0.000 0.000 0.000 3/22464 470.0 1.007 1.007 1.745 0.000 0.000 0.000 3/22464 480.0 0.986 0.986 1.708 0.000 0.000 0.000 3/22464 490.0 0.965 0.965 1.673 0.000 0.000 0.000 3/22464 500.0 0.945 0.945 1.639 0.000 0.000 0.000 3/22464 510.0 0.926 0.926 1.607 0.000 0.000 0.000 3/22464 520.0 0.908 0.908 1.575 0.000 0.000 0.000 3/22464 530.0 0.891 0.891 1.545 0.000 0.000 0.000 3/22464 540.0 0.874 0.874 1.516 0.000 0.000 0.000 3/22464 550.0 0.858 0.858 1.489 0.000 0.000 0.000 3/22464 560.0 0.842 0.842 1.462 0.000 0.000 0.000 3/22464 570.0 0.827 0.827 1.436 0.000 0.000 0.000 3/22464 580.0 0.813 0.813 1.411 0.000 0.000 0.000 3/22464 590.0 0.799 0.799 1.387 0.000 0.000 0.000 3/22464 600.0 0.785 0.785 1.363 0.000 0.000 0.000 3/22464 610.0 0.772 0.772 1.341 0.000 0.000 0.000 3/22464 620.0 0.760 0.760 1.319 0.000 0.000 0.000 3/22464 630.0 0.747 0.747 1.298 0.000 0.000 0.000 3/22464 640.0 0.736 0.736 1.278 0.000 0.000 0.000 3/22464 650.0 0.724 0.724 1.258 0.000 0.000 0.000 3/22464 660.0 0.713 0.713 1.239 0.000 0.000 0.000 3/22464 670.0 0.702 0.702 1.220 0.000 0.000 0.000 3/22464 680.0 0.692 0.692 1.202 0.000 0.000 0.000 3/22464 690.0 0.682 0.682 1.185 0.000 0.000 0.000 3/22464 700.0 0.672 0.672 1.168 0.000 0.000 0.000 3/22464 710.0 0.662 0.662 1.151 0.000 0.000 0.000 3/22464 720.0 0.653 0.653 1.135 0.000 0.000 0.000 3/22464 730.0 0.644 0.644 1.119 0.000 0.000 0.000 3/22464 740.0 0.635 0.635 1.104 0.000 0.000 0.000 3/22464 750.0 0.627 0.627 1.089 0.000 0.000 0.000 3/22464 760.0 0.618 0.618 1.075 0.000 0.000 0.000 3/22464 770.0 0.610 0.610 1.061 0.000 0.000 0.000 3/22464 780.0 0.602 0.602 1.047 0.000 0.000 0.000 3/22464 790.0 0.595 0.595 1.034 0.000 0.000 0.000 3/22464 800.0 0.587 0.587 1.021 0.000 0.000 0.000 3/22464 810.0 0.580 0.580 1.008 0.000 0.000 0.000 3/22464 820.0 0.573 0.573 0.996 0.000 0.000 0.000 3/22464 830.0 0.566 0.566 0.984 0.000 0.000 0.000 3/22464 840.0 0.559 0.559 0.972 0.000 0.000 0.000 3/22464 850.0 0.553 0.553 0.961 0.000 0.000 0.000 3/22464 860.0 0.546 0.546 0.950 0.000 0.000 0.000 3/22464 870.0 0.540 0.540 0.939 0.000 0.000 0.000 3/22464 880.0 0.534 0.534 0.928 0.000 0.000 0.000 3/22464 890.0 0.528 0.528 0.918 0.000 0.000 0.000 3/22464 900.0 0.522 0.522 0.907 0.000 0.000 0.000 3/22464 910.0 0.516 0.516 0.897 0.000 0.000 0.000 3/22464 920.0 0.510 0.510 0.888 0.000 0.000 0.000 3/22464 930.0 0.505 0.505 0.878 0.000 0.000 0.000 3/22464 940.0 0.499 0.499 0.869 0.000 0.000 0.000 3/22464 950.0 0.494 0.494 0.859 0.000 0.000 0.000 3/22464 960.0 0.489 0.489 0.850 0.000 0.000 0.000 3/22464 970.0 0.484 0.484 0.842 0.000 0.000 0.000 3/22464 980.0 0.479 0.479 0.833 0.000 0.000 0.000 3/22464 990.0 0.474 0.474 0.825 0.000 0.000 0.000 3/22464 1000.0 0.469 0.469 0.816 0.000 0.000 0.000 3/22464 Thermal conductivity related properties were written into "kappa-m1472.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:49:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|