----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:42:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.605193450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.962187440000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.636847019999999 Atomic positions (fractional): *1 K 0.06078090344622 0.59451568191957 0.37992947752559 39.098 2 K 0.06078090344622 0.90548431808043 0.12007052247441 39.098 3 K 0.56078090344622 0.90548431808043 0.87992947752559 39.098 *4 K 0.75000000000000 0.50000000000000 0.08015238765214 39.098 5 K 0.93921909655378 0.09451568191957 0.87992947752559 39.098 6 K 0.56078090344622 0.59451568191957 0.62007052247441 39.098 7 K 0.93921909655378 0.40548431808043 0.62007052247441 39.098 8 K 0.25000000000000 0.00000000000000 0.58015238765215 39.098 9 K 0.75000000000000 0.00000000000000 0.41984761234786 39.098 10 K 0.43921909655378 0.40548431808043 0.37992947752559 39.098 11 K 0.43921909655378 0.09451568191957 0.12007052247441 39.098 12 K 0.25000000000000 0.50000000000000 0.91984761234785 39.098 *13 Ga 0.40199498119067 0.71700568711312 0.11123911237995 69.723 14 Ga 0.90199498119067 0.78299431288688 0.61123911237995 69.723 15 Ga 0.09800501880933 0.21700568711312 0.38876088762005 69.723 16 Ga 0.40199498119067 0.78299431288688 0.38876088762005 69.723 *17 Ga 0.30799526986317 0.75000000000000 0.75000000000000 69.723 18 Ga 0.80799526986317 0.75000000000000 0.25000000000000 69.723 19 Ga 0.59800501880933 0.28299431288688 0.88876088762005 69.723 20 Ga 0.90199498119067 0.71700568711312 0.88876088762005 69.723 21 Ga 0.19200473013683 0.25000000000000 0.75000000000000 69.723 22 Ga 0.69200473013683 0.25000000000000 0.25000000000000 69.723 23 Ga 0.59800501880933 0.21700568711312 0.61123911237995 69.723 24 Ga 0.09800501880933 0.28299431288688 0.11123911237995 69.723 *25 As 0.04074767296889 0.67541824890313 0.09506181359772 74.922 *26 As 0.04067159392818 0.86334514417140 0.80636693610212 74.922 27 As 0.45932840607182 0.13665485582860 0.80636693610212 74.922 28 As 0.45925232703111 0.17541824890313 0.40493818640228 74.922 29 As 0.54074767296890 0.82458175109687 0.59506181359772 74.922 30 As 0.54074767296890 0.67541824890313 0.90493818640228 74.922 31 As 0.04067159392818 0.63665485582860 0.69363306389788 74.922 32 As 0.04074767296889 0.82458175109687 0.40493818640228 74.922 33 As 0.95932840607182 0.13665485582860 0.19363306389788 74.922 34 As 0.54067159392818 0.86334514417140 0.19363306389788 74.922 35 As 0.95925232703110 0.32458175109687 0.90493818640228 74.922 36 As 0.45925232703111 0.32458175109687 0.09506181359772 74.922 37 As 0.95932840607182 0.36334514417140 0.30636693610212 74.922 38 As 0.54067159392818 0.63665485582860 0.30636693610212 74.922 39 As 0.45932840607182 0.36334514417140 0.69363306389788 74.922 40 As 0.95925232703110 0.17541824890313 0.59506181359772 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.605193450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.962187440000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.636847019999999 Atomic positions (fractional): *1 K 0.06078090344622 0.59451568191957 0.37992947752559 39.098 > 1 2 K 0.06078090344622 0.90548431808043 0.12007052247441 39.098 > 2 3 K 0.56078090344622 0.90548431808043 0.87992947752559 39.098 > 3 *4 K 0.75000000000000 0.50000000000000 0.08015238765214 39.098 > 4 5 K 0.93921909655378 0.09451568191957 0.87992947752559 39.098 > 5 6 K 0.56078090344622 0.59451568191957 0.62007052247441 39.098 > 6 7 K 0.93921909655378 0.40548431808043 0.62007052247441 39.098 > 7 8 K 0.25000000000000 0.00000000000000 0.58015238765215 39.098 > 8 9 K 0.75000000000000 0.00000000000000 0.41984761234786 39.098 > 9 10 K 0.43921909655378 0.40548431808043 0.37992947752559 39.098 > 10 11 K 0.43921909655378 0.09451568191957 0.12007052247441 39.098 > 11 12 K 0.25000000000000 0.50000000000000 0.91984761234785 39.098 > 12 *13 Ga 0.40199498119067 0.71700568711312 0.11123911237995 69.723 > 13 14 Ga 0.90199498119067 0.78299431288688 0.61123911237995 69.723 > 14 15 Ga 0.09800501880933 0.21700568711312 0.38876088762005 69.723 > 15 16 Ga 0.40199498119067 0.78299431288688 0.38876088762005 69.723 > 16 *17 Ga 0.30799526986317 0.75000000000000 0.75000000000000 69.723 > 17 18 Ga 0.80799526986317 0.75000000000000 0.25000000000000 69.723 > 18 19 Ga 0.59800501880933 0.28299431288688 0.88876088762005 69.723 > 19 20 Ga 0.90199498119067 0.71700568711312 0.88876088762005 69.723 > 20 21 Ga 0.19200473013683 0.25000000000000 0.75000000000000 69.723 > 21 22 Ga 0.69200473013683 0.25000000000000 0.25000000000000 69.723 > 22 23 Ga 0.59800501880933 0.21700568711312 0.61123911237995 69.723 > 23 24 Ga 0.09800501880933 0.28299431288688 0.11123911237995 69.723 > 24 *25 As 0.04074767296889 0.67541824890313 0.09506181359772 74.922 > 25 *26 As 0.04067159392818 0.86334514417140 0.80636693610212 74.922 > 26 27 As 0.45932840607182 0.13665485582860 0.80636693610212 74.922 > 27 28 As 0.45925232703111 0.17541824890313 0.40493818640228 74.922 > 28 29 As 0.54074767296890 0.82458175109687 0.59506181359772 74.922 > 29 30 As 0.54074767296890 0.67541824890313 0.90493818640228 74.922 > 30 31 As 0.04067159392818 0.63665485582860 0.69363306389788 74.922 > 31 32 As 0.04074767296889 0.82458175109687 0.40493818640228 74.922 > 32 33 As 0.95932840607182 0.13665485582860 0.19363306389788 74.922 > 33 34 As 0.54067159392818 0.86334514417140 0.19363306389788 74.922 > 34 35 As 0.95925232703110 0.32458175109687 0.90493818640228 74.922 > 35 36 As 0.45925232703111 0.32458175109687 0.09506181359772 74.922 > 36 37 As 0.95932840607182 0.36334514417140 0.30636693610212 74.922 > 37 38 As 0.54067159392818 0.63665485582860 0.30636693610212 74.922 > 38 39 As 0.45932840607182 0.36334514417140 0.69363306389788 74.922 > 39 40 As 0.95925232703110 0.17541824890313 0.59506181359772 74.922 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.210386900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.962187440000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.636847019999999 Atomic positions (fractional): *1 K 0.03039045172311 0.59451568191957 0.37992947752559 39.098 > 1 2 K 0.53039045172311 0.59451568191957 0.37992947752559 39.098 > 1 3 K 0.03039045172311 0.90548431808043 0.12007052247441 39.098 > 2 4 K 0.53039045172311 0.90548431808043 0.12007052247441 39.098 > 2 5 K 0.28039045172311 0.90548431808043 0.87992947752559 39.098 > 3 6 K 0.78039045172311 0.90548431808043 0.87992947752559 39.098 > 3 *7 K 0.37500000000000 0.50000000000000 0.08015238765214 39.098 > 4 8 K 0.87500000000000 0.50000000000000 0.08015238765214 39.098 > 4 9 K 0.46960954827689 0.09451568191957 0.87992947752559 39.098 > 5 10 K 0.96960954827689 0.09451568191957 0.87992947752559 39.098 > 5 11 K 0.28039045172311 0.59451568191957 0.62007052247441 39.098 > 6 12 K 0.78039045172311 0.59451568191957 0.62007052247441 39.098 > 6 13 K 0.46960954827689 0.40548431808043 0.62007052247441 39.098 > 7 14 K 0.96960954827689 0.40548431808043 0.62007052247441 39.098 > 7 15 K 0.12500000000000 0.00000000000000 0.58015238765215 39.098 > 8 16 K 0.62500000000000 0.00000000000000 0.58015238765215 39.098 > 8 17 K 0.37500000000000 0.00000000000000 0.41984761234786 39.098 > 9 18 K 0.87500000000000 0.00000000000000 0.41984761234786 39.098 > 9 19 K 0.21960954827689 0.40548431808043 0.37992947752559 39.098 > 10 20 K 0.71960954827689 0.40548431808043 0.37992947752559 39.098 > 10 21 K 0.21960954827689 0.09451568191957 0.12007052247441 39.098 > 11 22 K 0.71960954827689 0.09451568191957 0.12007052247441 39.098 > 11 23 K 0.12500000000000 0.50000000000000 0.91984761234785 39.098 > 12 24 K 0.62500000000000 0.50000000000000 0.91984761234785 39.098 > 12 *25 Ga 0.20099749059533 0.71700568711312 0.11123911237995 69.723 > 13 26 Ga 0.70099749059533 0.71700568711312 0.11123911237995 69.723 > 13 27 Ga 0.45099749059533 0.78299431288688 0.61123911237995 69.723 > 14 28 Ga 0.95099749059533 0.78299431288688 0.61123911237995 69.723 > 14 29 Ga 0.04900250940467 0.21700568711312 0.38876088762005 69.723 > 15 30 Ga 0.54900250940467 0.21700568711312 0.38876088762005 69.723 > 15 31 Ga 0.20099749059533 0.78299431288688 0.38876088762005 69.723 > 16 32 Ga 0.70099749059533 0.78299431288688 0.38876088762005 69.723 > 16 *33 Ga 0.15399763493158 0.75000000000000 0.75000000000000 69.723 > 17 34 Ga 0.65399763493158 0.75000000000000 0.75000000000000 69.723 > 17 35 Ga 0.40399763493158 0.75000000000000 0.25000000000000 69.723 > 18 36 Ga 0.90399763493158 0.75000000000000 0.25000000000000 69.723 > 18 37 Ga 0.29900250940467 0.28299431288688 0.88876088762005 69.723 > 19 38 Ga 0.79900250940467 0.28299431288688 0.88876088762005 69.723 > 19 39 Ga 0.45099749059533 0.71700568711312 0.88876088762005 69.723 > 20 40 Ga 0.95099749059533 0.71700568711312 0.88876088762005 69.723 > 20 41 Ga 0.09600236506842 0.25000000000000 0.75000000000000 69.723 > 21 42 Ga 0.59600236506842 0.25000000000000 0.75000000000000 69.723 > 21 43 Ga 0.34600236506842 0.25000000000000 0.25000000000000 69.723 > 22 44 Ga 0.84600236506842 0.25000000000000 0.25000000000000 69.723 > 22 45 Ga 0.29900250940467 0.21700568711312 0.61123911237995 69.723 > 23 46 Ga 0.79900250940467 0.21700568711312 0.61123911237995 69.723 > 23 47 Ga 0.04900250940467 0.28299431288688 0.11123911237995 69.723 > 24 48 Ga 0.54900250940467 0.28299431288688 0.11123911237995 69.723 > 24 *49 As 0.02037383648445 0.67541824890313 0.09506181359772 74.922 > 25 50 As 0.52037383648445 0.67541824890313 0.09506181359772 74.922 > 25 *51 As 0.02033579696409 0.86334514417140 0.80636693610212 74.922 > 26 52 As 0.52033579696409 0.86334514417140 0.80636693610212 74.922 > 26 53 As 0.22966420303591 0.13665485582860 0.80636693610212 74.922 > 27 54 As 0.72966420303591 0.13665485582860 0.80636693610212 74.922 > 27 55 As 0.22962616351555 0.17541824890313 0.40493818640228 74.922 > 28 56 As 0.72962616351555 0.17541824890313 0.40493818640228 74.922 > 28 57 As 0.27037383648445 0.82458175109687 0.59506181359772 74.922 > 29 58 As 0.77037383648445 0.82458175109687 0.59506181359772 74.922 > 29 59 As 0.27037383648445 0.67541824890313 0.90493818640228 74.922 > 30 60 As 0.77037383648445 0.67541824890313 0.90493818640228 74.922 > 30 61 As 0.02033579696409 0.63665485582860 0.69363306389788 74.922 > 31 62 As 0.52033579696409 0.63665485582860 0.69363306389788 74.922 > 31 63 As 0.02037383648445 0.82458175109687 0.40493818640228 74.922 > 32 64 As 0.52037383648445 0.82458175109687 0.40493818640228 74.922 > 32 65 As 0.47966420303591 0.13665485582860 0.19363306389788 74.922 > 33 66 As 0.97966420303591 0.13665485582860 0.19363306389788 74.922 > 33 67 As 0.27033579696409 0.86334514417140 0.19363306389788 74.922 > 34 68 As 0.77033579696409 0.86334514417140 0.19363306389788 74.922 > 34 69 As 0.47962616351555 0.32458175109687 0.90493818640228 74.922 > 35 70 As 0.97962616351555 0.32458175109687 0.90493818640228 74.922 > 35 71 As 0.22962616351555 0.32458175109687 0.09506181359772 74.922 > 36 72 As 0.72962616351555 0.32458175109687 0.09506181359772 74.922 > 36 73 As 0.47966420303591 0.36334514417140 0.30636693610212 74.922 > 37 74 As 0.97966420303591 0.36334514417140 0.30636693610212 74.922 > 37 75 As 0.27033579696409 0.63665485582860 0.30636693610212 74.922 > 38 76 As 0.77033579696409 0.63665485582860 0.30636693610212 74.922 > 38 77 As 0.22966420303591 0.36334514417140 0.69363306389788 74.922 > 39 78 As 0.72966420303591 0.36334514417140 0.69363306389788 74.922 > 39 79 As 0.47962616351555 0.17541824890313 0.59506181359772 74.922 > 40 80 As 0.97962616351555 0.17541824890313 0.59506181359772 74.922 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.6313852 0.0000000 0.0000000 0.0000000 8.6828566 0.0000000 0.0000000 0.0000000 13.3867531 -------------------------- Born effective charges -------------------------- 1 K 1.1031862 0.0699682 0.0505077 0.0223448 1.3252620 0.0425943 -0.0374741 0.0447616 1.3053535 2 K 1.1031862 -0.0699682 -0.0505077 -0.0223448 1.3252620 0.0425943 0.0374741 0.0447616 1.3053535 3 K 1.1031862 -0.0699682 0.0505077 -0.0223448 1.3252620 -0.0425943 -0.0374741 -0.0447616 1.3053535 4 K 0.9248637 -0.0491581 -0.0000000 -0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 5 K 1.1031862 -0.0699682 -0.0505077 -0.0223448 1.3252620 0.0425943 0.0374741 0.0447616 1.3053535 6 K 1.1031862 0.0699682 -0.0505077 0.0223448 1.3252620 -0.0425943 0.0374741 -0.0447616 1.3053535 7 K 1.1031862 0.0699682 0.0505077 0.0223448 1.3252620 0.0425943 -0.0374741 0.0447616 1.3053535 8 K 0.9248637 0.0491581 -0.0000000 0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 9 K 0.9248637 0.0491581 -0.0000000 0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 10 K 1.1031862 0.0699682 -0.0505077 0.0223448 1.3252620 -0.0425943 0.0374741 -0.0447616 1.3053535 11 K 1.1031862 -0.0699682 0.0505077 -0.0223448 1.3252620 -0.0425943 -0.0374741 -0.0447616 1.3053535 12 K 0.9248637 -0.0491581 -0.0000000 -0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 13 Ga 2.5790615 0.5979065 0.2584281 0.1851032 0.6716252 0.1239974 0.3425113 0.9768142 2.7736165 14 Ga 2.5790615 -0.5979065 0.2584281 -0.1851032 0.6716252 -0.1239974 0.3425113 -0.9768142 2.7736165 15 Ga 2.5790615 -0.5979065 0.2584281 -0.1851032 0.6716252 -0.1239974 0.3425113 -0.9768142 2.7736165 16 Ga 2.5790615 -0.5979065 -0.2584281 -0.1851032 0.6716252 0.1239974 -0.3425113 0.9768142 2.7736165 17 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 -0.1980679 -0.0000000 -1.4159195 1.8960649 18 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 0.1980679 -0.0000000 1.4159195 1.8960649 19 Ga 2.5790615 0.5979065 0.2584281 0.1851032 0.6716252 0.1239974 0.3425113 0.9768142 2.7736165 20 Ga 2.5790615 0.5979065 -0.2584281 0.1851032 0.6716252 -0.1239974 -0.3425113 -0.9768142 2.7736165 21 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 0.1980679 -0.0000000 1.4159195 1.8960649 22 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 -0.1980679 -0.0000000 -1.4159195 1.8960649 23 Ga 2.5790615 -0.5979065 -0.2584281 -0.1851032 0.6716252 0.1239974 -0.3425113 0.9768142 2.7736165 24 Ga 2.5790615 0.5979065 -0.2584281 0.1851032 0.6716252 -0.1239974 -0.3425113 -0.9768142 2.7736165 25 As -2.8769859 0.1805611 0.1421004 0.0294234 -1.0845676 0.0021210 -0.0299447 -0.4095132 -2.8520322 26 As -2.8467944 0.0195230 0.0964922 -0.1513045 -2.2764011 -0.4503030 0.0333579 0.0670522 -2.6763878 27 As -2.8467944 0.0195230 -0.0964922 -0.1513045 -2.2764011 0.4503030 -0.0333579 -0.0670522 -2.6763878 28 As -2.8769859 -0.1805611 0.1421004 -0.0294234 -1.0845676 -0.0021210 -0.0299447 0.4095132 -2.8520322 29 As -2.8769859 -0.1805611 0.1421004 -0.0294234 -1.0845676 -0.0021210 -0.0299447 0.4095132 -2.8520322 30 As -2.8769859 0.1805611 -0.1421004 0.0294234 -1.0845676 -0.0021210 0.0299447 0.4095132 -2.8520322 31 As -2.8467944 -0.0195230 -0.0964922 0.1513045 -2.2764011 -0.4503030 -0.0333579 0.0670522 -2.6763878 32 As -2.8769859 -0.1805611 -0.1421004 -0.0294234 -1.0845676 0.0021210 0.0299447 -0.4095132 -2.8520322 33 As -2.8467944 0.0195230 0.0964922 -0.1513045 -2.2764011 -0.4503030 0.0333579 0.0670522 -2.6763878 34 As -2.8467944 0.0195230 -0.0964922 -0.1513045 -2.2764011 0.4503030 -0.0333579 -0.0670522 -2.6763878 35 As -2.8769859 0.1805611 0.1421004 0.0294234 -1.0845676 0.0021210 -0.0299447 -0.4095132 -2.8520322 36 As -2.8769859 0.1805611 -0.1421004 0.0294234 -1.0845676 -0.0021210 0.0299447 0.4095132 -2.8520322 37 As -2.8467944 -0.0195230 -0.0964922 0.1513045 -2.2764011 -0.4503030 -0.0333579 0.0670522 -2.6763878 38 As -2.8467944 -0.0195230 0.0964922 0.1513045 -2.2764011 0.4503030 0.0333579 -0.0670522 -2.6763878 39 As -2.8467944 -0.0195230 0.0964922 0.1513045 -2.2764011 0.4503030 0.0333579 -0.0670522 -2.6763878 40 As -2.8769859 -0.1805611 -0.1421004 -0.0294234 -1.0845676 0.0021210 0.0299447 -0.4095132 -2.8520322 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1893 Number of blocks in projector: 1893 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 398 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 233 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 233 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 233 Use standard eigh solver. Tree of FC basis block matrices: - (1893, 1847), data: False |-- (233, 227), data: True |-- (233, 227), data: True |-- (233, 227), data: True |-- (394, 386), data: True |-- (398, 388), data: True |-- (402, 392), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.186 Solver_block: 200 / 640 - Time: 2.189 Solver_block: 300 / 640 - Time: 2.189 Solver_block: 400 / 640 - Time: 2.177 Solver_block: 500 / 640 - Time: 2.191 Solver_block: 600 / 640 - Time: 2.185 Solver_block: 640 / 640 - Time: 0.951 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.116 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1893 Number of blocks in projector: 1893 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 398 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 233 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 233 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 233 Use standard eigh solver. Tree of FC basis block matrices: - (1893, 1847), data: False |-- (233, 227), data: True |-- (233, 227), data: True |-- (233, 227), data: True |-- (394, 386), data: True |-- (398, 388), data: True |-- (402, 392), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:43:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:43:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.605193450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.962187440000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.636847019999999 Atomic positions (fractional): 1 K 0.06078090344622 0.59451568191957 0.37992947752559 39.098 2 K 0.06078090344622 0.90548431808043 0.12007052247441 39.098 3 K 0.56078090344622 0.90548431808043 0.87992947752559 39.098 4 K 0.75000000000000 0.50000000000000 0.08015238765214 39.098 5 K 0.93921909655378 0.09451568191957 0.87992947752559 39.098 6 K 0.56078090344622 0.59451568191957 0.62007052247441 39.098 7 K 0.93921909655378 0.40548431808043 0.62007052247441 39.098 8 K 0.25000000000000 0.00000000000000 0.58015238765215 39.098 9 K 0.75000000000000 0.00000000000000 0.41984761234786 39.098 10 K 0.43921909655378 0.40548431808043 0.37992947752559 39.098 11 K 0.43921909655378 0.09451568191957 0.12007052247441 39.098 12 K 0.25000000000000 0.50000000000000 0.91984761234785 39.098 13 Ga 0.40199498119067 0.71700568711312 0.11123911237995 69.723 14 Ga 0.90199498119067 0.78299431288688 0.61123911237995 69.723 15 Ga 0.09800501880933 0.21700568711312 0.38876088762005 69.723 16 Ga 0.40199498119067 0.78299431288688 0.38876088762005 69.723 17 Ga 0.30799526986317 0.75000000000000 0.75000000000000 69.723 18 Ga 0.80799526986317 0.75000000000000 0.25000000000000 69.723 19 Ga 0.59800501880933 0.28299431288688 0.88876088762005 69.723 20 Ga 0.90199498119067 0.71700568711312 0.88876088762005 69.723 21 Ga 0.19200473013683 0.25000000000000 0.75000000000000 69.723 22 Ga 0.69200473013683 0.25000000000000 0.25000000000000 69.723 23 Ga 0.59800501880933 0.21700568711312 0.61123911237995 69.723 24 Ga 0.09800501880933 0.28299431288688 0.11123911237995 69.723 25 As 0.04074767296889 0.67541824890313 0.09506181359772 74.922 26 As 0.04067159392818 0.86334514417140 0.80636693610212 74.922 27 As 0.45932840607182 0.13665485582860 0.80636693610212 74.922 28 As 0.45925232703111 0.17541824890313 0.40493818640228 74.922 29 As 0.54074767296890 0.82458175109687 0.59506181359772 74.922 30 As 0.54074767296890 0.67541824890313 0.90493818640228 74.922 31 As 0.04067159392818 0.63665485582860 0.69363306389788 74.922 32 As 0.04074767296889 0.82458175109687 0.40493818640228 74.922 33 As 0.95932840607182 0.13665485582860 0.19363306389788 74.922 34 As 0.54067159392818 0.86334514417140 0.19363306389788 74.922 35 As 0.95925232703110 0.32458175109687 0.90493818640228 74.922 36 As 0.45925232703111 0.32458175109687 0.09506181359772 74.922 37 As 0.95932840607182 0.36334514417140 0.30636693610212 74.922 38 As 0.54067159392818 0.63665485582860 0.30636693610212 74.922 39 As 0.45932840607182 0.36334514417140 0.69363306389788 74.922 40 As 0.95925232703110 0.17541824890313 0.59506181359772 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.210386900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.962187440000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.636847019999999 Atomic positions (fractional): 1 K 0.03039045172311 0.59451568191957 0.37992947752559 39.098 > 1 2 K 0.53039045172311 0.59451568191957 0.37992947752559 39.098 > 1 3 K 0.03039045172311 0.90548431808043 0.12007052247441 39.098 > 3 4 K 0.53039045172311 0.90548431808043 0.12007052247441 39.098 > 3 5 K 0.28039045172311 0.90548431808043 0.87992947752559 39.098 > 5 6 K 0.78039045172311 0.90548431808043 0.87992947752559 39.098 > 5 7 K 0.37500000000000 0.50000000000000 0.08015238765214 39.098 > 7 8 K 0.87500000000000 0.50000000000000 0.08015238765214 39.098 > 7 9 K 0.46960954827689 0.09451568191957 0.87992947752559 39.098 > 9 10 K 0.96960954827689 0.09451568191957 0.87992947752559 39.098 > 9 11 K 0.28039045172311 0.59451568191957 0.62007052247441 39.098 > 11 12 K 0.78039045172311 0.59451568191957 0.62007052247441 39.098 > 11 13 K 0.46960954827689 0.40548431808043 0.62007052247441 39.098 > 13 14 K 0.96960954827689 0.40548431808043 0.62007052247441 39.098 > 13 15 K 0.12500000000000 0.00000000000000 0.58015238765215 39.098 > 15 16 K 0.62500000000000 0.00000000000000 0.58015238765215 39.098 > 15 17 K 0.37500000000000 0.00000000000000 0.41984761234786 39.098 > 17 18 K 0.87500000000000 0.00000000000000 0.41984761234786 39.098 > 17 19 K 0.21960954827689 0.40548431808043 0.37992947752559 39.098 > 19 20 K 0.71960954827689 0.40548431808043 0.37992947752559 39.098 > 19 21 K 0.21960954827689 0.09451568191957 0.12007052247441 39.098 > 21 22 K 0.71960954827689 0.09451568191957 0.12007052247441 39.098 > 21 23 K 0.12500000000000 0.50000000000000 0.91984761234785 39.098 > 23 24 K 0.62500000000000 0.50000000000000 0.91984761234785 39.098 > 23 25 Ga 0.20099749059533 0.71700568711312 0.11123911237995 69.723 > 25 26 Ga 0.70099749059533 0.71700568711312 0.11123911237995 69.723 > 25 27 Ga 0.45099749059533 0.78299431288688 0.61123911237995 69.723 > 27 28 Ga 0.95099749059533 0.78299431288688 0.61123911237995 69.723 > 27 29 Ga 0.04900250940467 0.21700568711312 0.38876088762005 69.723 > 29 30 Ga 0.54900250940467 0.21700568711312 0.38876088762005 69.723 > 29 31 Ga 0.20099749059533 0.78299431288688 0.38876088762005 69.723 > 31 32 Ga 0.70099749059533 0.78299431288688 0.38876088762005 69.723 > 31 33 Ga 0.15399763493158 0.75000000000000 0.75000000000000 69.723 > 33 34 Ga 0.65399763493158 0.75000000000000 0.75000000000000 69.723 > 33 35 Ga 0.40399763493158 0.75000000000000 0.25000000000000 69.723 > 35 36 Ga 0.90399763493158 0.75000000000000 0.25000000000000 69.723 > 35 37 Ga 0.29900250940467 0.28299431288688 0.88876088762005 69.723 > 37 38 Ga 0.79900250940467 0.28299431288688 0.88876088762005 69.723 > 37 39 Ga 0.45099749059533 0.71700568711312 0.88876088762005 69.723 > 39 40 Ga 0.95099749059533 0.71700568711312 0.88876088762005 69.723 > 39 41 Ga 0.09600236506842 0.25000000000000 0.75000000000000 69.723 > 41 42 Ga 0.59600236506842 0.25000000000000 0.75000000000000 69.723 > 41 43 Ga 0.34600236506842 0.25000000000000 0.25000000000000 69.723 > 43 44 Ga 0.84600236506842 0.25000000000000 0.25000000000000 69.723 > 43 45 Ga 0.29900250940467 0.21700568711312 0.61123911237995 69.723 > 45 46 Ga 0.79900250940467 0.21700568711312 0.61123911237995 69.723 > 45 47 Ga 0.04900250940467 0.28299431288688 0.11123911237995 69.723 > 47 48 Ga 0.54900250940467 0.28299431288688 0.11123911237995 69.723 > 47 49 As 0.02037383648445 0.67541824890313 0.09506181359772 74.922 > 49 50 As 0.52037383648445 0.67541824890313 0.09506181359772 74.922 > 49 51 As 0.02033579696409 0.86334514417140 0.80636693610212 74.922 > 51 52 As 0.52033579696409 0.86334514417140 0.80636693610212 74.922 > 51 53 As 0.22966420303591 0.13665485582860 0.80636693610212 74.922 > 53 54 As 0.72966420303591 0.13665485582860 0.80636693610212 74.922 > 53 55 As 0.22962616351555 0.17541824890313 0.40493818640228 74.922 > 55 56 As 0.72962616351555 0.17541824890313 0.40493818640228 74.922 > 55 57 As 0.27037383648445 0.82458175109687 0.59506181359772 74.922 > 57 58 As 0.77037383648445 0.82458175109687 0.59506181359772 74.922 > 57 59 As 0.27037383648445 0.67541824890313 0.90493818640228 74.922 > 59 60 As 0.77037383648445 0.67541824890313 0.90493818640228 74.922 > 59 61 As 0.02033579696409 0.63665485582860 0.69363306389788 74.922 > 61 62 As 0.52033579696409 0.63665485582860 0.69363306389788 74.922 > 61 63 As 0.02037383648445 0.82458175109687 0.40493818640228 74.922 > 63 64 As 0.52037383648445 0.82458175109687 0.40493818640228 74.922 > 63 65 As 0.47966420303591 0.13665485582860 0.19363306389788 74.922 > 65 66 As 0.97966420303591 0.13665485582860 0.19363306389788 74.922 > 65 67 As 0.27033579696409 0.86334514417140 0.19363306389788 74.922 > 67 68 As 0.77033579696409 0.86334514417140 0.19363306389788 74.922 > 67 69 As 0.47962616351555 0.32458175109687 0.90493818640228 74.922 > 69 70 As 0.97962616351555 0.32458175109687 0.90493818640228 74.922 > 69 71 As 0.22962616351555 0.32458175109687 0.09506181359772 74.922 > 71 72 As 0.72962616351555 0.32458175109687 0.09506181359772 74.922 > 71 73 As 0.47966420303591 0.36334514417140 0.30636693610212 74.922 > 73 74 As 0.97966420303591 0.36334514417140 0.30636693610212 74.922 > 73 75 As 0.27033579696409 0.63665485582860 0.30636693610212 74.922 > 75 76 As 0.77033579696409 0.63665485582860 0.30636693610212 74.922 > 75 77 As 0.22966420303591 0.36334514417140 0.69363306389788 74.922 > 77 78 As 0.72966420303591 0.36334514417140 0.69363306389788 74.922 > 77 79 As 0.47962616351555 0.17541824890313 0.59506181359772 74.922 > 79 80 As 0.97962616351555 0.17541824890313 0.59506181359772 74.922 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.6313852 0.0000000 0.0000000 0.0000000 8.6828566 0.0000000 0.0000000 0.0000000 13.3867531 -------------------------- Born effective charges -------------------------- 1 K 1.1031862 0.0699682 0.0505077 0.0223448 1.3252620 0.0425943 -0.0374741 0.0447616 1.3053535 2 K 1.1031862 -0.0699682 -0.0505077 -0.0223448 1.3252620 0.0425943 0.0374741 0.0447616 1.3053535 3 K 1.1031862 -0.0699682 0.0505077 -0.0223448 1.3252620 -0.0425943 -0.0374741 -0.0447616 1.3053535 4 K 0.9248637 -0.0491581 -0.0000000 -0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 5 K 1.1031862 -0.0699682 -0.0505077 -0.0223448 1.3252620 0.0425943 0.0374741 0.0447616 1.3053535 6 K 1.1031862 0.0699682 -0.0505077 0.0223448 1.3252620 -0.0425943 0.0374741 -0.0447616 1.3053535 7 K 1.1031862 0.0699682 0.0505077 0.0223448 1.3252620 0.0425943 -0.0374741 0.0447616 1.3053535 8 K 0.9248637 0.0491581 -0.0000000 0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 9 K 0.9248637 0.0491581 -0.0000000 0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 10 K 1.1031862 0.0699682 -0.0505077 0.0223448 1.3252620 -0.0425943 0.0374741 -0.0447616 1.3053535 11 K 1.1031862 -0.0699682 0.0505077 -0.0223448 1.3252620 -0.0425943 -0.0374741 -0.0447616 1.3053535 12 K 0.9248637 -0.0491581 -0.0000000 -0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 13 Ga 2.5790615 0.5979065 0.2584281 0.1851032 0.6716252 0.1239974 0.3425113 0.9768142 2.7736165 14 Ga 2.5790615 -0.5979065 0.2584281 -0.1851032 0.6716252 -0.1239974 0.3425113 -0.9768142 2.7736165 15 Ga 2.5790615 -0.5979065 0.2584281 -0.1851032 0.6716252 -0.1239974 0.3425113 -0.9768142 2.7736165 16 Ga 2.5790615 -0.5979065 -0.2584281 -0.1851032 0.6716252 0.1239974 -0.3425113 0.9768142 2.7736165 17 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 -0.1980679 -0.0000000 -1.4159195 1.8960649 18 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 0.1980679 -0.0000000 1.4159195 1.8960649 19 Ga 2.5790615 0.5979065 0.2584281 0.1851032 0.6716252 0.1239974 0.3425113 0.9768142 2.7736165 20 Ga 2.5790615 0.5979065 -0.2584281 0.1851032 0.6716252 -0.1239974 -0.3425113 -0.9768142 2.7736165 21 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 0.1980679 -0.0000000 1.4159195 1.8960649 22 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 -0.1980679 -0.0000000 -1.4159195 1.8960649 23 Ga 2.5790615 -0.5979065 -0.2584281 -0.1851032 0.6716252 0.1239974 -0.3425113 0.9768142 2.7736165 24 Ga 2.5790615 0.5979065 -0.2584281 0.1851032 0.6716252 -0.1239974 -0.3425113 -0.9768142 2.7736165 25 As -2.8769859 0.1805611 0.1421004 0.0294234 -1.0845676 0.0021210 -0.0299447 -0.4095132 -2.8520322 26 As -2.8467944 0.0195230 0.0964922 -0.1513045 -2.2764011 -0.4503030 0.0333579 0.0670522 -2.6763878 27 As -2.8467944 0.0195230 -0.0964922 -0.1513045 -2.2764011 0.4503030 -0.0333579 -0.0670522 -2.6763878 28 As -2.8769859 -0.1805611 0.1421004 -0.0294234 -1.0845676 -0.0021210 -0.0299447 0.4095132 -2.8520322 29 As -2.8769859 -0.1805611 0.1421004 -0.0294234 -1.0845676 -0.0021210 -0.0299447 0.4095132 -2.8520322 30 As -2.8769859 0.1805611 -0.1421004 0.0294234 -1.0845676 -0.0021210 0.0299447 0.4095132 -2.8520322 31 As -2.8467944 -0.0195230 -0.0964922 0.1513045 -2.2764011 -0.4503030 -0.0333579 0.0670522 -2.6763878 32 As -2.8769859 -0.1805611 -0.1421004 -0.0294234 -1.0845676 0.0021210 0.0299447 -0.4095132 -2.8520322 33 As -2.8467944 0.0195230 0.0964922 -0.1513045 -2.2764011 -0.4503030 0.0333579 0.0670522 -2.6763878 34 As -2.8467944 0.0195230 -0.0964922 -0.1513045 -2.2764011 0.4503030 -0.0333579 -0.0670522 -2.6763878 35 As -2.8769859 0.1805611 0.1421004 0.0294234 -1.0845676 0.0021210 -0.0299447 -0.4095132 -2.8520322 36 As -2.8769859 0.1805611 -0.1421004 0.0294234 -1.0845676 -0.0021210 0.0299447 0.4095132 -2.8520322 37 As -2.8467944 -0.0195230 -0.0964922 0.1513045 -2.2764011 -0.4503030 -0.0333579 0.0670522 -2.6763878 38 As -2.8467944 -0.0195230 0.0964922 0.1513045 -2.2764011 0.4503030 0.0333579 -0.0670522 -2.6763878 39 As -2.8467944 -0.0195230 0.0964922 0.1513045 -2.2764011 0.4503030 0.0333579 -0.0670522 -2.6763878 40 As -2.8769859 -0.1805611 -0.1421004 -0.0294234 -1.0845676 0.0021210 0.0299447 -0.4095132 -2.8520322 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 17:43:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:43:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.605193450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.962187440000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.636847019999999 Atomic positions (fractional): 1 K 0.06078090344622 0.59451568191957 0.37992947752559 39.098 2 K 0.06078090344622 0.90548431808043 0.12007052247441 39.098 3 K 0.56078090344622 0.90548431808043 0.87992947752559 39.098 4 K 0.75000000000000 0.50000000000000 0.08015238765214 39.098 5 K 0.93921909655378 0.09451568191957 0.87992947752559 39.098 6 K 0.56078090344622 0.59451568191957 0.62007052247441 39.098 7 K 0.93921909655378 0.40548431808043 0.62007052247441 39.098 8 K 0.25000000000000 0.00000000000000 0.58015238765215 39.098 9 K 0.75000000000000 0.00000000000000 0.41984761234786 39.098 10 K 0.43921909655378 0.40548431808043 0.37992947752559 39.098 11 K 0.43921909655378 0.09451568191957 0.12007052247441 39.098 12 K 0.25000000000000 0.50000000000000 0.91984761234785 39.098 13 Ga 0.40199498119067 0.71700568711312 0.11123911237995 69.723 14 Ga 0.90199498119067 0.78299431288688 0.61123911237995 69.723 15 Ga 0.09800501880933 0.21700568711312 0.38876088762005 69.723 16 Ga 0.40199498119067 0.78299431288688 0.38876088762005 69.723 17 Ga 0.30799526986317 0.75000000000000 0.75000000000000 69.723 18 Ga 0.80799526986317 0.75000000000000 0.25000000000000 69.723 19 Ga 0.59800501880933 0.28299431288688 0.88876088762005 69.723 20 Ga 0.90199498119067 0.71700568711312 0.88876088762005 69.723 21 Ga 0.19200473013683 0.25000000000000 0.75000000000000 69.723 22 Ga 0.69200473013683 0.25000000000000 0.25000000000000 69.723 23 Ga 0.59800501880933 0.21700568711312 0.61123911237995 69.723 24 Ga 0.09800501880933 0.28299431288688 0.11123911237995 69.723 25 As 0.04074767296889 0.67541824890313 0.09506181359772 74.922 26 As 0.04067159392818 0.86334514417140 0.80636693610212 74.922 27 As 0.45932840607182 0.13665485582860 0.80636693610212 74.922 28 As 0.45925232703111 0.17541824890313 0.40493818640228 74.922 29 As 0.54074767296890 0.82458175109687 0.59506181359772 74.922 30 As 0.54074767296890 0.67541824890313 0.90493818640228 74.922 31 As 0.04067159392818 0.63665485582860 0.69363306389788 74.922 32 As 0.04074767296889 0.82458175109687 0.40493818640228 74.922 33 As 0.95932840607182 0.13665485582860 0.19363306389788 74.922 34 As 0.54067159392818 0.86334514417140 0.19363306389788 74.922 35 As 0.95925232703110 0.32458175109687 0.90493818640228 74.922 36 As 0.45925232703111 0.32458175109687 0.09506181359772 74.922 37 As 0.95932840607182 0.36334514417140 0.30636693610212 74.922 38 As 0.54067159392818 0.63665485582860 0.30636693610212 74.922 39 As 0.45932840607182 0.36334514417140 0.69363306389788 74.922 40 As 0.95925232703110 0.17541824890313 0.59506181359772 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.210386900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.962187440000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.636847019999999 Atomic positions (fractional): 1 K 0.03039045172311 0.59451568191957 0.37992947752559 39.098 > 1 2 K 0.53039045172311 0.59451568191957 0.37992947752559 39.098 > 1 3 K 0.03039045172311 0.90548431808043 0.12007052247441 39.098 > 3 4 K 0.53039045172311 0.90548431808043 0.12007052247441 39.098 > 3 5 K 0.28039045172311 0.90548431808043 0.87992947752559 39.098 > 5 6 K 0.78039045172311 0.90548431808043 0.87992947752559 39.098 > 5 7 K 0.37500000000000 0.50000000000000 0.08015238765214 39.098 > 7 8 K 0.87500000000000 0.50000000000000 0.08015238765214 39.098 > 7 9 K 0.46960954827689 0.09451568191957 0.87992947752559 39.098 > 9 10 K 0.96960954827689 0.09451568191957 0.87992947752559 39.098 > 9 11 K 0.28039045172311 0.59451568191957 0.62007052247441 39.098 > 11 12 K 0.78039045172311 0.59451568191957 0.62007052247441 39.098 > 11 13 K 0.46960954827689 0.40548431808043 0.62007052247441 39.098 > 13 14 K 0.96960954827689 0.40548431808043 0.62007052247441 39.098 > 13 15 K 0.12500000000000 0.00000000000000 0.58015238765215 39.098 > 15 16 K 0.62500000000000 0.00000000000000 0.58015238765215 39.098 > 15 17 K 0.37500000000000 0.00000000000000 0.41984761234786 39.098 > 17 18 K 0.87500000000000 0.00000000000000 0.41984761234786 39.098 > 17 19 K 0.21960954827689 0.40548431808043 0.37992947752559 39.098 > 19 20 K 0.71960954827689 0.40548431808043 0.37992947752559 39.098 > 19 21 K 0.21960954827689 0.09451568191957 0.12007052247441 39.098 > 21 22 K 0.71960954827689 0.09451568191957 0.12007052247441 39.098 > 21 23 K 0.12500000000000 0.50000000000000 0.91984761234785 39.098 > 23 24 K 0.62500000000000 0.50000000000000 0.91984761234785 39.098 > 23 25 Ga 0.20099749059533 0.71700568711312 0.11123911237995 69.723 > 25 26 Ga 0.70099749059533 0.71700568711312 0.11123911237995 69.723 > 25 27 Ga 0.45099749059533 0.78299431288688 0.61123911237995 69.723 > 27 28 Ga 0.95099749059533 0.78299431288688 0.61123911237995 69.723 > 27 29 Ga 0.04900250940467 0.21700568711312 0.38876088762005 69.723 > 29 30 Ga 0.54900250940467 0.21700568711312 0.38876088762005 69.723 > 29 31 Ga 0.20099749059533 0.78299431288688 0.38876088762005 69.723 > 31 32 Ga 0.70099749059533 0.78299431288688 0.38876088762005 69.723 > 31 33 Ga 0.15399763493158 0.75000000000000 0.75000000000000 69.723 > 33 34 Ga 0.65399763493158 0.75000000000000 0.75000000000000 69.723 > 33 35 Ga 0.40399763493158 0.75000000000000 0.25000000000000 69.723 > 35 36 Ga 0.90399763493158 0.75000000000000 0.25000000000000 69.723 > 35 37 Ga 0.29900250940467 0.28299431288688 0.88876088762005 69.723 > 37 38 Ga 0.79900250940467 0.28299431288688 0.88876088762005 69.723 > 37 39 Ga 0.45099749059533 0.71700568711312 0.88876088762005 69.723 > 39 40 Ga 0.95099749059533 0.71700568711312 0.88876088762005 69.723 > 39 41 Ga 0.09600236506842 0.25000000000000 0.75000000000000 69.723 > 41 42 Ga 0.59600236506842 0.25000000000000 0.75000000000000 69.723 > 41 43 Ga 0.34600236506842 0.25000000000000 0.25000000000000 69.723 > 43 44 Ga 0.84600236506842 0.25000000000000 0.25000000000000 69.723 > 43 45 Ga 0.29900250940467 0.21700568711312 0.61123911237995 69.723 > 45 46 Ga 0.79900250940467 0.21700568711312 0.61123911237995 69.723 > 45 47 Ga 0.04900250940467 0.28299431288688 0.11123911237995 69.723 > 47 48 Ga 0.54900250940467 0.28299431288688 0.11123911237995 69.723 > 47 49 As 0.02037383648445 0.67541824890313 0.09506181359772 74.922 > 49 50 As 0.52037383648445 0.67541824890313 0.09506181359772 74.922 > 49 51 As 0.02033579696409 0.86334514417140 0.80636693610212 74.922 > 51 52 As 0.52033579696409 0.86334514417140 0.80636693610212 74.922 > 51 53 As 0.22966420303591 0.13665485582860 0.80636693610212 74.922 > 53 54 As 0.72966420303591 0.13665485582860 0.80636693610212 74.922 > 53 55 As 0.22962616351555 0.17541824890313 0.40493818640228 74.922 > 55 56 As 0.72962616351555 0.17541824890313 0.40493818640228 74.922 > 55 57 As 0.27037383648445 0.82458175109687 0.59506181359772 74.922 > 57 58 As 0.77037383648445 0.82458175109687 0.59506181359772 74.922 > 57 59 As 0.27037383648445 0.67541824890313 0.90493818640228 74.922 > 59 60 As 0.77037383648445 0.67541824890313 0.90493818640228 74.922 > 59 61 As 0.02033579696409 0.63665485582860 0.69363306389788 74.922 > 61 62 As 0.52033579696409 0.63665485582860 0.69363306389788 74.922 > 61 63 As 0.02037383648445 0.82458175109687 0.40493818640228 74.922 > 63 64 As 0.52037383648445 0.82458175109687 0.40493818640228 74.922 > 63 65 As 0.47966420303591 0.13665485582860 0.19363306389788 74.922 > 65 66 As 0.97966420303591 0.13665485582860 0.19363306389788 74.922 > 65 67 As 0.27033579696409 0.86334514417140 0.19363306389788 74.922 > 67 68 As 0.77033579696409 0.86334514417140 0.19363306389788 74.922 > 67 69 As 0.47962616351555 0.32458175109687 0.90493818640228 74.922 > 69 70 As 0.97962616351555 0.32458175109687 0.90493818640228 74.922 > 69 71 As 0.22962616351555 0.32458175109687 0.09506181359772 74.922 > 71 72 As 0.72962616351555 0.32458175109687 0.09506181359772 74.922 > 71 73 As 0.47966420303591 0.36334514417140 0.30636693610212 74.922 > 73 74 As 0.97966420303591 0.36334514417140 0.30636693610212 74.922 > 73 75 As 0.27033579696409 0.63665485582860 0.30636693610212 74.922 > 75 76 As 0.77033579696409 0.63665485582860 0.30636693610212 74.922 > 75 77 As 0.22966420303591 0.36334514417140 0.69363306389788 74.922 > 77 78 As 0.72966420303591 0.36334514417140 0.69363306389788 74.922 > 77 79 As 0.47962616351555 0.17541824890313 0.59506181359772 74.922 > 79 80 As 0.97962616351555 0.17541824890313 0.59506181359772 74.922 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.6313852 0.0000000 0.0000000 0.0000000 8.6828566 0.0000000 0.0000000 0.0000000 13.3867531 -------------------------- Born effective charges -------------------------- 1 K 1.1031862 0.0699682 0.0505077 0.0223448 1.3252620 0.0425943 -0.0374741 0.0447616 1.3053535 2 K 1.1031862 -0.0699682 -0.0505077 -0.0223448 1.3252620 0.0425943 0.0374741 0.0447616 1.3053535 3 K 1.1031862 -0.0699682 0.0505077 -0.0223448 1.3252620 -0.0425943 -0.0374741 -0.0447616 1.3053535 4 K 0.9248637 -0.0491581 -0.0000000 -0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 5 K 1.1031862 -0.0699682 -0.0505077 -0.0223448 1.3252620 0.0425943 0.0374741 0.0447616 1.3053535 6 K 1.1031862 0.0699682 -0.0505077 0.0223448 1.3252620 -0.0425943 0.0374741 -0.0447616 1.3053535 7 K 1.1031862 0.0699682 0.0505077 0.0223448 1.3252620 0.0425943 -0.0374741 0.0447616 1.3053535 8 K 0.9248637 0.0491581 -0.0000000 0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 9 K 0.9248637 0.0491581 -0.0000000 0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 10 K 1.1031862 0.0699682 -0.0505077 0.0223448 1.3252620 -0.0425943 0.0374741 -0.0447616 1.3053535 11 K 1.1031862 -0.0699682 0.0505077 -0.0223448 1.3252620 -0.0425943 -0.0374741 -0.0447616 1.3053535 12 K 0.9248637 -0.0491581 -0.0000000 -0.1852901 2.0887670 0.0000000 -0.0000000 -0.0000000 1.0028351 13 Ga 2.5790615 0.5979065 0.2584281 0.1851032 0.6716252 0.1239974 0.3425113 0.9768142 2.7736165 14 Ga 2.5790615 -0.5979065 0.2584281 -0.1851032 0.6716252 -0.1239974 0.3425113 -0.9768142 2.7736165 15 Ga 2.5790615 -0.5979065 0.2584281 -0.1851032 0.6716252 -0.1239974 0.3425113 -0.9768142 2.7736165 16 Ga 2.5790615 -0.5979065 -0.2584281 -0.1851032 0.6716252 0.1239974 -0.3425113 0.9768142 2.7736165 17 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 -0.1980679 -0.0000000 -1.4159195 1.8960649 18 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 0.1980679 -0.0000000 1.4159195 1.8960649 19 Ga 2.5790615 0.5979065 0.2584281 0.1851032 0.6716252 0.1239974 0.3425113 0.9768142 2.7736165 20 Ga 2.5790615 0.5979065 -0.2584281 0.1851032 0.6716252 -0.1239974 -0.3425113 -0.9768142 2.7736165 21 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 0.1980679 -0.0000000 1.4159195 1.8960649 22 Ga 3.1582015 0.0000000 -0.0000000 0.0000000 0.6393962 -0.1980679 -0.0000000 -1.4159195 1.8960649 23 Ga 2.5790615 -0.5979065 -0.2584281 -0.1851032 0.6716252 0.1239974 -0.3425113 0.9768142 2.7736165 24 Ga 2.5790615 0.5979065 -0.2584281 0.1851032 0.6716252 -0.1239974 -0.3425113 -0.9768142 2.7736165 25 As -2.8769859 0.1805611 0.1421004 0.0294234 -1.0845676 0.0021210 -0.0299447 -0.4095132 -2.8520322 26 As -2.8467944 0.0195230 0.0964922 -0.1513045 -2.2764011 -0.4503030 0.0333579 0.0670522 -2.6763878 27 As -2.8467944 0.0195230 -0.0964922 -0.1513045 -2.2764011 0.4503030 -0.0333579 -0.0670522 -2.6763878 28 As -2.8769859 -0.1805611 0.1421004 -0.0294234 -1.0845676 -0.0021210 -0.0299447 0.4095132 -2.8520322 29 As -2.8769859 -0.1805611 0.1421004 -0.0294234 -1.0845676 -0.0021210 -0.0299447 0.4095132 -2.8520322 30 As -2.8769859 0.1805611 -0.1421004 0.0294234 -1.0845676 -0.0021210 0.0299447 0.4095132 -2.8520322 31 As -2.8467944 -0.0195230 -0.0964922 0.1513045 -2.2764011 -0.4503030 -0.0333579 0.0670522 -2.6763878 32 As -2.8769859 -0.1805611 -0.1421004 -0.0294234 -1.0845676 0.0021210 0.0299447 -0.4095132 -2.8520322 33 As -2.8467944 0.0195230 0.0964922 -0.1513045 -2.2764011 -0.4503030 0.0333579 0.0670522 -2.6763878 34 As -2.8467944 0.0195230 -0.0964922 -0.1513045 -2.2764011 0.4503030 -0.0333579 -0.0670522 -2.6763878 35 As -2.8769859 0.1805611 0.1421004 0.0294234 -1.0845676 0.0021210 -0.0299447 -0.4095132 -2.8520322 36 As -2.8769859 0.1805611 -0.1421004 0.0294234 -1.0845676 -0.0021210 0.0299447 0.4095132 -2.8520322 37 As -2.8467944 -0.0195230 -0.0964922 0.1513045 -2.2764011 -0.4503030 -0.0333579 0.0670522 -2.6763878 38 As -2.8467944 -0.0195230 0.0964922 0.1513045 -2.2764011 0.4503030 0.0333579 -0.0670522 -2.6763878 39 As -2.8467944 -0.0195230 0.0964922 0.1513045 -2.2764011 0.4503030 0.0333579 -0.0670522 -2.6763878 40 As -2.8769859 -0.1805611 -0.1421004 -0.0294234 -1.0845676 0.0021210 0.0299447 -0.4095132 -2.8520322 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 3 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 285, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 4.744 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 4.861 ( 0.000 0.000 0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.295 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.498 ( 0.000 0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 6.519 ( 0.000 0.000 0.000) 0.000 6.538 ( 0.000 0.000 0.000) 0.000 6.583 ( 0.000 0.000 0.000) 0.000 6.611 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.740 ( 0.000 0.000 0.000) 0.000 6.775 ( 0.000 0.000 0.000) 0.000 6.792 ( 0.000 0.000 0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 6.857 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.153 ( 0.000 0.000 0.000) 0.000 7.195 ( 0.000 0.000 0.000) 0.000 7.197 ( 0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.458 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.765 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 17.919 0.000 0.000) 17.919 0.439 ( 22.943 0.000 0.000) 22.943 0.875 ( 13.371 0.000 0.000) 13.371 0.888 ( 45.974 0.000 0.000) 45.974 1.154 ( 24.951 0.000 0.000) 24.951 1.415 ( -8.995 0.000 0.000) 8.995 1.664 ( 3.638 0.000 0.000) 3.638 1.692 ( -1.611 0.000 0.000) 1.611 1.776 ( -0.208 0.000 0.000) 0.208 1.853 ( -1.467 0.000 0.000) 1.467 1.907 ( -1.715 0.000 0.000) 1.715 1.912 ( -1.473 0.000 0.000) 1.473 1.942 ( 1.929 0.000 0.000) 1.929 1.988 ( 4.827 0.000 0.000) 4.827 2.071 ( -4.737 0.000 0.000) 4.737 2.073 ( -3.030 0.000 0.000) 3.030 2.113 ( 2.033 0.000 0.000) 2.033 2.190 ( 3.265 0.000 0.000) 3.265 2.214 ( -4.232 0.000 0.000) 4.232 2.262 ( 2.306 0.000 0.000) 2.306 2.303 ( -4.579 0.000 0.000) 4.579 2.409 ( -7.501 0.000 0.000) 7.501 2.413 ( -8.603 0.000 0.000) 8.603 2.431 ( -6.897 0.000 0.000) 6.897 2.435 ( -1.905 0.000 0.000) 1.905 2.538 ( -4.158 0.000 0.000) 4.158 2.562 ( -3.647 0.000 0.000) 3.647 2.593 ( -3.255 0.000 0.000) 3.255 2.601 ( 0.596 0.000 0.000) 0.596 2.646 ( -0.900 0.000 0.000) 0.900 2.712 ( 0.622 0.000 0.000) 0.622 2.769 ( -9.027 0.000 0.000) 9.027 2.800 ( -1.187 0.000 0.000) 1.187 2.802 ( 4.246 0.000 0.000) 4.246 2.807 ( -0.602 0.000 0.000) 0.602 2.845 ( 2.054 0.000 0.000) 2.054 2.867 ( -2.185 0.000 0.000) 2.185 2.877 ( -4.869 0.000 0.000) 4.869 2.908 ( -4.387 0.000 0.000) 4.387 2.964 ( -3.451 0.000 0.000) 3.451 2.973 ( 6.958 0.000 0.000) 6.958 3.032 ( 5.185 0.000 0.000) 5.185 3.044 ( 3.432 0.000 0.000) 3.432 3.050 ( -1.880 0.000 0.000) 1.880 3.067 ( 0.304 0.000 0.000) 0.304 3.112 ( 3.044 0.000 0.000) 3.044 3.194 ( -5.385 0.000 0.000) 5.385 3.230 ( -0.044 0.000 0.000) 0.044 3.303 ( 6.304 0.000 0.000) 6.304 3.339 ( -7.340 0.000 0.000) 7.340 3.386 ( -0.407 0.000 0.000) 0.407 3.408 ( -2.005 0.000 0.000) 2.005 3.429 ( 6.792 0.000 0.000) 6.792 3.528 ( -0.289 0.000 0.000) 0.289 3.550 ( -7.812 0.000 0.000) 7.812 3.587 ( 1.602 0.000 0.000) 1.602 3.646 ( -7.165 0.000 0.000) 7.165 3.653 ( 3.556 0.000 0.000) 3.556 3.694 ( -0.696 0.000 0.000) 0.696 3.754 ( 8.728 0.000 0.000) 8.728 3.785 ( 1.755 0.000 0.000) 1.755 3.924 ( 6.683 0.000 0.000) 6.683 4.006 ( -0.593 0.000 0.000) 0.593 4.103 ( -2.763 0.000 0.000) 2.763 4.137 ( -1.838 0.000 0.000) 1.838 4.226 ( 5.004 0.000 0.000) 5.004 4.284 ( 3.178 0.000 0.000) 3.178 4.288 ( 4.732 0.000 0.000) 4.732 4.303 ( -1.545 0.000 0.000) 1.545 4.419 ( -4.186 0.000 0.000) 4.186 4.489 ( -3.101 0.000 0.000) 3.101 4.508 ( 1.405 0.000 0.000) 1.405 4.654 ( -0.019 0.000 0.000) 0.019 4.668 ( -6.569 0.000 0.000) 6.569 4.703 ( -4.821 0.000 0.000) 4.821 4.713 ( 0.553 0.000 0.000) 0.553 4.765 ( 0.116 0.000 0.000) 0.116 4.794 ( 0.138 0.000 0.000) 0.138 4.813 ( -1.153 0.000 0.000) 1.153 4.859 ( -6.196 0.000 0.000) 6.196 4.879 ( -2.139 0.000 0.000) 2.139 4.887 ( 0.928 0.000 0.000) 0.928 4.986 ( -5.038 0.000 0.000) 5.038 5.073 ( 4.487 0.000 0.000) 4.487 5.110 ( 1.146 0.000 0.000) 1.146 5.122 ( 0.604 0.000 0.000) 0.604 5.219 ( -1.266 0.000 0.000) 1.266 5.256 ( 3.334 0.000 0.000) 3.334 5.280 ( 2.472 0.000 0.000) 2.472 5.282 ( -1.313 0.000 0.000) 1.313 5.547 ( 7.758 0.000 0.000) 7.758 5.594 ( 11.949 0.000 0.000) 11.949 5.597 ( 8.136 0.000 0.000) 8.136 5.634 ( 12.316 0.000 0.000) 12.316 5.999 ( -2.899 0.000 0.000) 2.899 6.052 ( -4.507 0.000 0.000) 4.507 6.559 ( 3.264 0.000 0.000) 3.264 6.575 ( 3.290 0.000 0.000) 3.290 6.590 ( -4.911 0.000 0.000) 4.911 6.613 ( -9.739 0.000 0.000) 9.739 6.624 ( -9.170 0.000 0.000) 9.170 6.674 ( -6.168 0.000 0.000) 6.168 6.680 ( 5.293 0.000 0.000) 5.293 6.836 ( -0.505 0.000 0.000) 0.505 6.847 ( 0.532 0.000 0.000) 0.532 6.864 ( 0.169 0.000 0.000) 0.169 6.923 ( -1.393 0.000 0.000) 1.393 6.938 ( 6.157 0.000 0.000) 6.157 6.991 ( 7.379 0.000 0.000) 7.379 7.012 ( -0.124 0.000 0.000) 0.124 7.036 ( 1.343 0.000 0.000) 1.343 7.092 ( 2.770 0.000 0.000) 2.770 7.150 ( 0.007 0.000 0.000) 0.007 7.194 ( -0.843 0.000 0.000) 0.843 7.248 ( -3.907 0.000 0.000) 3.907 7.334 ( -5.958 0.000 0.000) 5.958 7.474 ( 3.220 0.000 0.000) 3.220 7.595 ( 5.575 0.000 0.000) 5.575 7.663 ( 2.170 0.000 0.000) 2.170 7.765 ( 0.071 0.000 0.000) 0.071 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 20.225 0.000 0.000) 20.225 0.859 ( 21.098 0.000 0.000) 21.098 1.165 ( 15.803 0.000 0.000) 15.803 1.269 ( -4.567 0.000 0.000) 4.567 1.664 ( 26.413 0.000 0.000) 26.413 1.665 ( -0.674 0.000 0.000) 0.674 1.715 ( 40.172 0.000 0.000) 40.172 1.728 ( 1.628 0.000 0.000) 1.628 1.797 ( 3.393 0.000 0.000) 3.393 1.827 ( -1.137 0.000 0.000) 1.137 1.860 ( -2.923 0.000 0.000) 2.923 1.873 ( -2.979 0.000 0.000) 2.979 1.932 ( -8.238 0.000 0.000) 8.238 1.990 ( 2.452 0.000 0.000) 2.452 2.057 ( 4.338 0.000 0.000) 4.338 2.107 ( -6.872 0.000 0.000) 6.872 2.108 ( 7.707 0.000 0.000) 7.707 2.162 ( -10.747 0.000 0.000) 10.747 2.181 ( 3.520 0.000 0.000) 3.520 2.234 ( -8.653 0.000 0.000) 8.653 2.240 ( -6.818 0.000 0.000) 6.818 2.277 ( -5.417 0.000 0.000) 5.417 2.281 ( 5.681 0.000 0.000) 5.681 2.330 ( -2.300 0.000 0.000) 2.300 2.399 ( 2.060 0.000 0.000) 2.060 2.463 ( -5.440 0.000 0.000) 5.440 2.480 ( -11.876 0.000 0.000) 11.876 2.490 ( -2.683 0.000 0.000) 2.683 2.560 ( -4.635 0.000 0.000) 4.635 2.638 ( -8.390 0.000 0.000) 8.390 2.652 ( 1.457 0.000 0.000) 1.457 2.686 ( -2.522 0.000 0.000) 2.522 2.785 ( -1.310 0.000 0.000) 1.310 2.794 ( 2.422 0.000 0.000) 2.422 2.802 ( -0.586 0.000 0.000) 0.586 2.804 ( -3.617 0.000 0.000) 3.617 2.856 ( 2.077 0.000 0.000) 2.077 2.868 ( -0.291 0.000 0.000) 0.291 2.891 ( 0.682 0.000 0.000) 0.682 2.895 ( -2.723 0.000 0.000) 2.723 3.000 ( -3.216 0.000 0.000) 3.216 3.023 ( 0.123 0.000 0.000) 0.123 3.023 ( -9.247 0.000 0.000) 9.247 3.098 ( 2.912 0.000 0.000) 2.912 3.114 ( 2.793 0.000 0.000) 2.793 3.133 ( -1.903 0.000 0.000) 1.903 3.133 ( 5.272 0.000 0.000) 5.272 3.215 ( -1.547 0.000 0.000) 1.547 3.260 ( -0.554 0.000 0.000) 0.554 3.348 ( -10.063 0.000 0.000) 10.063 3.414 ( 5.143 0.000 0.000) 5.143 3.415 ( 0.372 0.000 0.000) 0.372 3.427 ( 3.128 0.000 0.000) 3.128 3.470 ( -4.018 0.000 0.000) 4.018 3.480 ( -9.523 0.000 0.000) 9.523 3.609 ( 10.595 0.000 0.000) 10.595 3.636 ( 3.395 0.000 0.000) 3.395 3.662 ( -1.918 0.000 0.000) 1.918 3.770 ( 6.080 0.000 0.000) 6.080 3.813 ( 0.958 0.000 0.000) 0.958 3.902 ( 5.079 0.000 0.000) 5.079 3.994 ( -0.271 0.000 0.000) 0.271 4.056 ( -2.191 0.000 0.000) 2.191 4.071 ( 7.225 0.000 0.000) 7.225 4.106 ( -1.259 0.000 0.000) 1.259 4.257 ( -3.378 0.000 0.000) 3.378 4.302 ( -9.220 0.000 0.000) 9.220 4.327 ( 4.969 0.000 0.000) 4.969 4.346 ( 2.626 0.000 0.000) 2.626 4.361 ( -1.235 0.000 0.000) 1.235 4.463 ( 5.606 0.000 0.000) 5.606 4.496 ( -2.363 0.000 0.000) 2.363 4.568 ( -2.722 0.000 0.000) 2.722 4.572 ( -7.270 0.000 0.000) 7.270 4.652 ( -0.434 0.000 0.000) 0.434 4.714 ( -0.472 0.000 0.000) 0.472 4.766 ( -1.408 0.000 0.000) 1.408 4.767 ( 0.179 0.000 0.000) 0.179 4.808 ( 1.120 0.000 0.000) 1.120 4.818 ( -2.039 0.000 0.000) 2.039 4.866 ( 0.456 0.000 0.000) 0.456 4.872 ( -4.657 0.000 0.000) 4.657 4.885 ( -0.711 0.000 0.000) 0.711 5.019 ( -4.811 0.000 0.000) 4.811 5.143 ( 1.271 0.000 0.000) 1.271 5.202 ( -0.282 0.000 0.000) 0.282 5.251 ( -1.845 0.000 0.000) 1.845 5.262 ( 9.671 0.000 0.000) 9.671 5.315 ( 0.839 0.000 0.000) 0.839 5.352 ( 6.373 0.000 0.000) 6.373 5.698 ( 6.624 0.000 0.000) 6.624 5.746 ( 6.065 0.000 0.000) 6.065 5.858 ( 14.411 0.000 0.000) 14.411 5.907 ( 15.101 0.000 0.000) 15.101 5.953 ( -1.237 0.000 0.000) 1.237 5.978 ( -2.427 0.000 0.000) 2.427 6.456 ( -5.796 0.000 0.000) 5.796 6.469 ( -7.401 0.000 0.000) 7.401 6.476 ( -5.503 0.000 0.000) 5.503 6.529 ( -8.546 0.000 0.000) 8.546 6.609 ( 1.423 0.000 0.000) 1.423 6.635 ( 2.523 0.000 0.000) 2.523 6.741 ( 0.308 0.000 0.000) 0.308 6.814 ( -2.232 0.000 0.000) 2.232 6.842 ( -1.081 0.000 0.000) 1.081 6.857 ( -0.803 0.000 0.000) 0.803 6.864 ( -4.513 0.000 0.000) 4.513 6.967 ( -5.413 0.000 0.000) 5.413 7.025 ( 3.140 0.000 0.000) 3.140 7.089 ( 3.940 0.000 0.000) 3.940 7.095 ( 3.556 0.000 0.000) 3.556 7.150 ( 3.107 0.000 0.000) 3.107 7.156 ( -2.828 0.000 0.000) 2.828 7.164 ( 1.570 0.000 0.000) 1.570 7.204 ( 0.170 0.000 0.000) 0.170 7.223 ( -5.146 0.000 0.000) 5.146 7.572 ( 6.354 0.000 0.000) 6.354 7.697 ( 4.957 0.000 0.000) 4.957 7.719 ( 3.507 0.000 0.000) 3.507 7.769 ( 0.355 0.000 0.000) 0.355 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 20.140 0.000 0.000) 20.140 1.220 ( 16.392 0.000 0.000) 16.392 1.278 ( 5.408 0.000 0.000) 5.408 1.418 ( 8.853 0.000 0.000) 8.853 1.687 ( 2.491 0.000 0.000) 2.491 1.726 ( -2.735 0.000 0.000) 2.735 1.756 ( -7.055 0.000 0.000) 7.055 1.800 ( -7.112 0.000 0.000) 7.112 1.803 ( -1.309 0.000 0.000) 1.309 1.808 ( -2.100 0.000 0.000) 2.100 1.829 ( -3.541 0.000 0.000) 3.541 1.991 ( -4.485 0.000 0.000) 4.485 2.011 ( 0.846 0.000 0.000) 0.846 2.078 ( -8.089 0.000 0.000) 8.089 2.081 ( 7.260 0.000 0.000) 7.260 2.086 ( 16.139 0.000 0.000) 16.139 2.125 ( -5.571 0.000 0.000) 5.571 2.184 ( 7.766 0.000 0.000) 7.766 2.187 ( -2.706 0.000 0.000) 2.706 2.191 ( 5.643 0.000 0.000) 5.643 2.224 ( 4.271 0.000 0.000) 4.271 2.272 ( -8.484 0.000 0.000) 8.484 2.320 ( -0.479 0.000 0.000) 0.479 2.345 ( -10.983 0.000 0.000) 10.983 2.375 ( 5.635 0.000 0.000) 5.635 2.409 ( -2.951 0.000 0.000) 2.951 2.412 ( 5.212 0.000 0.000) 5.212 2.428 ( -9.749 0.000 0.000) 9.749 2.457 ( 20.736 0.000 0.000) 20.736 2.553 ( 4.977 0.000 0.000) 4.977 2.637 ( -2.251 0.000 0.000) 2.251 2.674 ( 0.920 0.000 0.000) 0.920 2.780 ( -1.418 0.000 0.000) 1.418 2.787 ( -0.339 0.000 0.000) 0.339 2.788 ( 2.462 0.000 0.000) 2.462 2.828 ( -3.378 0.000 0.000) 3.378 2.832 ( -3.028 0.000 0.000) 3.028 2.845 ( -8.804 0.000 0.000) 8.804 2.883 ( 0.833 0.000 0.000) 0.833 2.893 ( 3.415 0.000 0.000) 3.415 2.928 ( 3.864 0.000 0.000) 3.864 2.937 ( -3.333 0.000 0.000) 3.333 3.052 ( 1.944 0.000 0.000) 1.944 3.064 ( -9.445 0.000 0.000) 9.445 3.102 ( -0.815 0.000 0.000) 0.815 3.129 ( -2.654 0.000 0.000) 2.654 3.174 ( -4.226 0.000 0.000) 4.226 3.194 ( 1.381 0.000 0.000) 1.381 3.205 ( 2.895 0.000 0.000) 2.895 3.270 ( 0.238 0.000 0.000) 0.238 3.317 ( -3.231 0.000 0.000) 3.231 3.419 ( -0.852 0.000 0.000) 0.852 3.483 ( 2.572 0.000 0.000) 2.572 3.497 ( 3.958 0.000 0.000) 3.958 3.508 ( 4.425 0.000 0.000) 4.425 3.662 ( 4.210 0.000 0.000) 4.210 3.701 ( 3.162 0.000 0.000) 3.162 3.761 ( 3.900 0.000 0.000) 3.900 3.776 ( -8.477 0.000 0.000) 8.477 3.828 ( 1.112 0.000 0.000) 1.112 3.935 ( -6.184 0.000 0.000) 6.184 3.973 ( -1.211 0.000 0.000) 1.211 4.016 ( -2.102 0.000 0.000) 2.102 4.020 ( -0.168 0.000 0.000) 0.168 4.121 ( -9.423 0.000 0.000) 9.423 4.183 ( -4.222 0.000 0.000) 4.222 4.200 ( 6.640 0.000 0.000) 6.640 4.373 ( 2.134 0.000 0.000) 2.134 4.377 ( 1.261 0.000 0.000) 1.261 4.391 ( 1.284 0.000 0.000) 1.284 4.433 ( -3.974 0.000 0.000) 3.974 4.462 ( -2.908 0.000 0.000) 2.908 4.577 ( 2.446 0.000 0.000) 2.446 4.600 ( 5.962 0.000 0.000) 5.962 4.641 ( -0.750 0.000 0.000) 0.750 4.697 ( -1.294 0.000 0.000) 1.294 4.752 ( -0.307 0.000 0.000) 0.307 4.771 ( 0.206 0.000 0.000) 0.206 4.771 ( -0.215 0.000 0.000) 0.215 4.829 ( 1.183 0.000 0.000) 1.183 4.849 ( 0.529 0.000 0.000) 0.529 4.870 ( -0.768 0.000 0.000) 0.768 4.878 ( 0.306 0.000 0.000) 0.306 4.920 ( -5.594 0.000 0.000) 5.594 5.159 ( 0.446 0.000 0.000) 0.446 5.197 ( -1.325 0.000 0.000) 1.325 5.231 ( 0.933 0.000 0.000) 0.933 5.309 ( -1.423 0.000 0.000) 1.423 5.450 ( 10.083 0.000 0.000) 10.083 5.488 ( 7.850 0.000 0.000) 7.850 5.744 ( -2.364 0.000 0.000) 2.364 5.774 ( -3.614 0.000 0.000) 3.614 5.968 ( 2.893 0.000 0.000) 2.893 5.984 ( 3.327 0.000 0.000) 3.327 6.083 ( 6.701 0.000 0.000) 6.701 6.142 ( 6.503 0.000 0.000) 6.503 6.348 ( -3.001 0.000 0.000) 3.001 6.399 ( -1.790 0.000 0.000) 1.790 6.433 ( 3.633 0.000 0.000) 3.633 6.456 ( 3.720 0.000 0.000) 3.720 6.582 ( -4.979 0.000 0.000) 4.979 6.646 ( -2.642 0.000 0.000) 2.642 6.689 ( -5.373 0.000 0.000) 5.373 6.732 ( -6.590 0.000 0.000) 6.590 6.788 ( -2.418 0.000 0.000) 2.418 6.813 ( -1.770 0.000 0.000) 1.770 6.837 ( -1.164 0.000 0.000) 1.164 6.850 ( -4.755 0.000 0.000) 4.755 7.064 ( 1.289 0.000 0.000) 1.289 7.107 ( -1.926 0.000 0.000) 1.926 7.132 ( 0.752 0.000 0.000) 0.752 7.155 ( -2.010 0.000 0.000) 2.010 7.167 ( 3.781 0.000 0.000) 3.781 7.202 ( 2.179 0.000 0.000) 2.179 7.203 ( 2.034 0.000 0.000) 2.034 7.223 ( 0.878 0.000 0.000) 0.878 7.684 ( 4.930 0.000 0.000) 4.930 7.773 ( -0.203 0.000 0.000) 0.203 7.774 ( 3.040 0.000 0.000) 3.040 7.781 ( 2.552 0.000 0.000) 2.552 ======================= Grid point 4 (5/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -9.622 0.000 0.000) 9.622 1.390 ( 9.622 0.000 0.000) 9.622 1.416 ( -3.734 0.000 0.000) 3.734 1.416 ( 3.734 0.000 0.000) 3.734 1.605 ( -0.181 0.000 0.000) 0.181 1.605 ( 0.181 0.000 0.000) 0.181 1.752 ( -2.200 0.000 0.000) 2.200 1.752 ( 2.200 0.000 0.000) 2.200 1.788 ( -0.015 0.000 0.000) 0.015 1.788 ( 0.015 0.000 0.000) 0.015 1.861 ( -10.313 0.000 0.000) 10.313 1.861 ( 10.313 0.000 0.000) 10.313 2.019 ( -5.651 0.000 0.000) 5.651 2.019 ( 5.651 0.000 0.000) 5.651 2.141 ( -6.206 0.000 0.000) 6.206 2.141 ( 6.206 0.000 0.000) 6.206 2.190 ( -1.801 0.000 0.000) 1.801 2.190 ( 1.801 0.000 0.000) 1.801 2.190 ( -0.735 0.000 0.000) 0.735 2.190 ( 0.735 0.000 0.000) 0.735 2.247 ( -3.165 0.000 0.000) 3.165 2.247 ( 3.165 0.000 0.000) 3.165 2.325 ( -0.618 0.000 0.000) 0.618 2.325 ( 0.618 0.000 0.000) 0.618 2.346 ( -1.130 0.000 0.000) 1.130 2.346 ( 1.130 0.000 0.000) 1.130 2.437 ( -0.671 0.000 0.000) 0.671 2.437 ( 0.671 0.000 0.000) 0.671 2.623 ( -0.461 0.000 0.000) 0.461 2.623 ( 0.461 0.000 0.000) 0.461 2.679 ( -7.831 0.000 0.000) 7.831 2.679 ( 7.831 0.000 0.000) 7.831 2.758 ( -2.415 0.000 0.000) 2.415 2.758 ( 2.415 0.000 0.000) 2.415 2.791 ( -0.801 0.000 0.000) 0.801 2.791 ( 0.801 0.000 0.000) 0.801 2.806 ( -2.119 0.000 0.000) 2.119 2.806 ( 2.119 0.000 0.000) 2.119 2.898 ( -1.894 0.000 0.000) 1.894 2.898 ( 1.894 0.000 0.000) 1.894 2.914 ( -1.179 0.000 0.000) 1.179 2.914 ( 1.179 0.000 0.000) 1.179 3.022 ( -6.859 0.000 0.000) 6.859 3.022 ( 6.859 0.000 0.000) 6.859 3.084 ( -1.384 0.000 0.000) 1.384 3.084 ( 1.384 0.000 0.000) 1.384 3.214 ( -1.631 0.000 0.000) 1.631 3.214 ( 1.631 0.000 0.000) 1.631 3.253 ( -1.971 0.000 0.000) 1.971 3.253 ( 1.971 0.000 0.000) 1.971 3.390 ( -7.796 0.000 0.000) 7.796 3.390 ( 7.796 0.000 0.000) 7.796 3.512 ( -7.270 0.000 0.000) 7.270 3.512 ( 7.270 0.000 0.000) 7.270 3.551 ( -0.609 0.000 0.000) 0.609 3.551 ( 0.609 0.000 0.000) 0.609 3.754 ( -2.624 0.000 0.000) 2.624 3.754 ( 2.624 0.000 0.000) 2.624 3.820 ( -6.860 0.000 0.000) 6.860 3.820 ( 6.860 0.000 0.000) 6.860 3.900 ( -9.927 0.000 0.000) 9.927 3.900 ( 9.927 0.000 0.000) 9.927 3.980 ( -1.565 0.000 0.000) 1.565 3.980 ( 1.565 0.000 0.000) 1.565 4.098 ( -4.781 0.000 0.000) 4.781 4.098 ( 4.781 0.000 0.000) 4.781 4.325 ( -6.257 0.000 0.000) 6.257 4.325 ( 6.257 0.000 0.000) 6.257 4.401 ( -0.957 0.000 0.000) 0.957 4.401 ( 0.957 0.000 0.000) 0.957 4.421 ( -2.411 0.000 0.000) 2.411 4.421 ( 2.411 0.000 0.000) 2.411 4.619 ( -1.675 0.000 0.000) 1.675 4.619 ( 1.675 0.000 0.000) 1.675 4.667 ( -1.986 0.000 0.000) 1.986 4.667 ( 1.986 0.000 0.000) 1.986 4.772 ( -0.227 0.000 0.000) 0.227 4.772 ( 0.227 0.000 0.000) 0.227 4.813 ( -5.255 0.000 0.000) 5.255 4.813 ( 5.255 0.000 0.000) 5.255 4.853 ( -1.178 0.000 0.000) 1.178 4.853 ( 1.178 0.000 0.000) 1.178 4.869 ( -1.162 0.000 0.000) 1.162 4.869 ( 1.162 0.000 0.000) 1.162 5.170 ( -0.996 0.000 0.000) 0.996 5.170 ( 0.996 0.000 0.000) 0.996 5.269 ( -2.430 0.000 0.000) 2.430 5.269 ( 2.430 0.000 0.000) 2.430 5.633 ( -8.492 0.000 0.000) 8.492 5.633 ( 8.492 0.000 0.000) 8.492 5.644 ( -8.498 0.000 0.000) 8.498 5.644 ( 8.498 0.000 0.000) 8.498 6.056 ( -5.616 0.000 0.000) 5.616 6.056 ( 5.616 0.000 0.000) 5.616 6.090 ( -6.968 0.000 0.000) 6.968 6.090 ( 6.968 0.000 0.000) 6.968 6.439 ( -8.877 0.000 0.000) 8.877 6.439 ( 8.877 0.000 0.000) 8.877 6.515 ( -9.473 0.000 0.000) 9.473 6.515 ( 9.473 0.000 0.000) 9.473 6.557 ( -7.921 0.000 0.000) 7.921 6.557 ( 7.921 0.000 0.000) 7.921 6.583 ( -8.337 0.000 0.000) 8.337 6.583 ( 8.337 0.000 0.000) 8.337 6.783 ( -1.202 0.000 0.000) 1.202 6.783 ( 1.202 0.000 0.000) 1.202 6.819 ( -0.418 0.000 0.000) 0.418 6.819 ( 0.418 0.000 0.000) 0.418 7.083 ( -0.907 0.000 0.000) 0.907 7.083 ( 0.907 0.000 0.000) 0.907 7.138 ( -0.200 0.000 0.000) 0.200 7.138 ( 0.200 0.000 0.000) 0.200 7.219 ( -1.505 0.000 0.000) 1.505 7.219 ( 1.505 0.000 0.000) 1.505 7.224 ( -0.042 0.000 0.000) 0.042 7.224 ( 0.042 0.000 0.000) 0.042 7.751 ( -2.220 0.000 0.000) 2.220 7.751 ( 2.220 0.000 0.000) 2.220 7.805 ( -0.150 0.000 0.000) 0.150 7.805 ( 0.150 0.000 0.000) 0.150 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 0.000 14.717 0.000) 14.717 0.422 ( 0.000 17.522 0.000) 17.522 0.627 ( 0.000 -9.029 0.000) 9.029 0.696 ( 0.000 20.040 0.000) 20.040 0.765 ( 0.000 -0.999 0.000) 0.999 1.280 ( 0.000 -19.709 0.000) 19.709 1.673 ( 0.000 3.640 0.000) 3.640 1.751 ( 0.000 -2.620 0.000) 2.620 1.760 ( 0.000 3.913 0.000) 3.913 1.864 ( 0.000 -4.719 0.000) 4.719 1.912 ( 0.000 -0.522 0.000) 0.522 1.924 ( 0.000 -1.078 0.000) 1.078 1.927 ( 0.000 4.899 0.000) 4.899 1.948 ( 0.000 1.939 0.000) 1.939 2.015 ( 0.000 -3.448 0.000) 3.448 2.062 ( 0.000 -5.810 0.000) 5.810 2.141 ( 0.000 1.785 0.000) 1.785 2.156 ( 0.000 0.515 0.000) 0.515 2.309 ( 0.000 3.463 0.000) 3.463 2.323 ( 0.000 4.132 0.000) 4.132 2.362 ( 0.000 0.008 0.000) 0.008 2.402 ( 0.000 -1.407 0.000) 1.407 2.446 ( 0.000 -0.881 0.000) 0.881 2.492 ( 0.000 -0.947 0.000) 0.947 2.500 ( 0.000 -3.958 0.000) 3.958 2.530 ( 0.000 -3.696 0.000) 3.696 2.627 ( 0.000 2.298 0.000) 2.298 2.633 ( 0.000 4.882 0.000) 4.882 2.665 ( 0.000 -0.882 0.000) 0.882 2.701 ( 0.000 -0.267 0.000) 0.267 2.744 ( 0.000 3.884 0.000) 3.884 2.746 ( 0.000 3.136 0.000) 3.136 2.813 ( 0.000 0.369 0.000) 0.369 2.835 ( 0.000 0.315 0.000) 0.315 2.836 ( 0.000 0.597 0.000) 0.597 2.882 ( 0.000 -0.975 0.000) 0.975 2.886 ( 0.000 -4.430 0.000) 4.430 2.890 ( 0.000 -2.387 0.000) 2.387 2.915 ( 0.000 -2.851 0.000) 2.851 2.915 ( 0.000 -2.741 0.000) 2.741 2.931 ( 0.000 2.403 0.000) 2.403 2.944 ( 0.000 1.101 0.000) 1.101 2.962 ( 0.000 -0.533 0.000) 0.533 3.001 ( 0.000 -3.763 0.000) 3.763 3.106 ( 0.000 1.883 0.000) 1.883 3.160 ( 0.000 -2.582 0.000) 2.582 3.179 ( 0.000 5.514 0.000) 5.514 3.257 ( 0.000 -0.932 0.000) 0.932 3.371 ( 0.000 1.224 0.000) 1.224 3.406 ( 0.000 -1.528 0.000) 1.528 3.436 ( 0.000 3.100 0.000) 3.100 3.479 ( 0.000 6.494 0.000) 6.494 3.500 ( 0.000 -2.587 0.000) 2.587 3.521 ( 0.000 2.127 0.000) 2.127 3.580 ( 0.000 3.323 0.000) 3.323 3.596 ( 0.000 -3.397 0.000) 3.397 3.619 ( 0.000 -4.594 0.000) 4.594 3.642 ( 0.000 -1.857 0.000) 1.857 3.651 ( 0.000 1.567 0.000) 1.567 3.701 ( 0.000 -3.100 0.000) 3.100 3.790 ( 0.000 4.938 0.000) 4.938 3.905 ( 0.000 -4.758 0.000) 4.758 4.147 ( 0.000 0.201 0.000) 0.201 4.154 ( 0.000 -0.260 0.000) 0.260 4.159 ( 0.000 0.996 0.000) 0.996 4.180 ( 0.000 1.584 0.000) 1.584 4.204 ( 0.000 -2.789 0.000) 2.789 4.222 ( 0.000 -1.728 0.000) 1.728 4.442 ( 0.000 8.058 0.000) 8.058 4.484 ( 0.000 0.587 0.000) 0.587 4.502 ( 0.000 -0.904 0.000) 0.904 4.537 ( 0.000 2.818 0.000) 2.818 4.671 ( 0.000 -1.930 0.000) 1.930 4.677 ( 0.000 1.520 0.000) 1.520 4.692 ( 0.000 -1.185 0.000) 1.185 4.716 ( 0.000 -1.820 0.000) 1.820 4.729 ( 0.000 0.144 0.000) 0.144 4.806 ( 0.000 -6.389 0.000) 6.389 4.810 ( 0.000 0.719 0.000) 0.719 4.817 ( 0.000 0.058 0.000) 0.058 4.970 ( 0.000 1.410 0.000) 1.410 4.994 ( 0.000 -0.096 0.000) 0.096 4.995 ( 0.000 -0.107 0.000) 0.107 4.997 ( 0.000 -0.226 0.000) 0.226 5.117 ( 0.000 1.228 0.000) 1.228 5.164 ( 0.000 -2.561 0.000) 2.561 5.231 ( 0.000 2.573 0.000) 2.573 5.255 ( 0.000 1.332 0.000) 1.332 5.263 ( 0.000 -0.076 0.000) 0.076 5.283 ( 0.000 -0.994 0.000) 0.994 5.456 ( 0.000 0.013 0.000) 0.013 5.471 ( 0.000 -1.197 0.000) 1.197 5.497 ( 0.000 1.067 0.000) 1.067 5.511 ( 0.000 -0.078 0.000) 0.078 6.050 ( 0.000 1.462 0.000) 1.462 6.086 ( 0.000 -1.488 0.000) 1.488 6.526 ( 0.000 0.302 0.000) 0.302 6.534 ( 0.000 -0.317 0.000) 0.317 6.590 ( 0.000 0.565 0.000) 0.565 6.604 ( 0.000 -0.569 0.000) 0.569 6.666 ( 0.000 2.057 0.000) 2.057 6.715 ( 0.000 -1.955 0.000) 1.955 6.780 ( 0.000 0.392 0.000) 0.392 6.789 ( 0.000 -0.329 0.000) 0.329 6.812 ( 0.000 1.180 0.000) 1.180 6.838 ( 0.000 -0.592 0.000) 0.592 6.846 ( 0.000 -0.169 0.000) 0.169 6.853 ( 0.000 -0.333 0.000) 0.333 6.988 ( 0.000 0.620 0.000) 0.620 7.002 ( 0.000 -0.580 0.000) 0.580 7.035 ( 0.000 0.393 0.000) 0.393 7.049 ( 0.000 -0.718 0.000) 0.718 7.195 ( 0.000 0.039 0.000) 0.039 7.196 ( 0.000 -0.050 0.000) 0.050 7.275 ( 0.000 0.456 0.000) 0.456 7.287 ( 0.000 -0.523 0.000) 0.523 7.447 ( 0.000 0.342 0.000) 0.342 7.455 ( 0.000 -0.285 0.000) 0.285 7.674 ( 0.000 2.563 0.000) 2.563 7.735 ( 0.000 -2.413 0.000) 2.413 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 18.246 9.760 0.000) 20.693 0.652 ( 8.480 19.390 0.000) 21.164 0.783 ( 14.359 -7.714 0.000) 16.300 1.007 ( 21.718 -6.845 0.000) 22.771 1.035 ( 29.977 6.140 0.000) 30.599 1.294 ( 7.525 -10.095 0.000) 12.592 1.687 ( 1.561 2.138 0.000) 2.647 1.742 ( -1.514 4.146 0.000) 4.414 1.746 ( -0.244 -2.507 0.000) 2.519 1.852 ( -1.277 -4.827 0.000) 4.993 1.899 ( -2.000 3.492 0.000) 4.025 1.916 ( -0.127 0.272 0.000) 0.301 1.939 ( 1.025 -2.135 0.000) 2.369 1.984 ( 2.554 3.447 0.000) 4.290 1.993 ( -2.303 -4.703 0.000) 5.237 2.070 ( 1.635 -3.325 0.000) 3.705 2.127 ( -0.404 3.645 0.000) 3.668 2.189 ( 2.026 -1.117 0.000) 2.314 2.287 ( -2.696 3.876 0.000) 4.721 2.306 ( -0.204 3.421 0.000) 3.427 2.322 ( -3.823 1.142 0.000) 3.990 2.382 ( -4.038 -2.699 0.000) 4.857 2.389 ( -6.358 -1.471 0.000) 6.526 2.405 ( -5.964 -2.075 0.000) 6.314 2.432 ( -5.534 0.677 0.000) 5.576 2.479 ( -4.681 -3.526 0.000) 5.860 2.568 ( -5.427 0.523 0.000) 5.453 2.583 ( -1.473 -0.663 0.000) 1.615 2.631 ( -2.647 2.696 0.000) 3.778 2.694 ( -1.731 3.785 0.000) 4.162 2.700 ( -2.892 -2.438 0.000) 3.783 2.753 ( -5.234 0.788 0.000) 5.293 2.773 ( -0.190 -2.456 0.000) 2.463 2.795 ( -3.724 -1.899 0.000) 4.180 2.830 ( -0.565 2.199 0.000) 2.271 2.863 ( -0.773 -0.094 0.000) 0.779 2.873 ( -0.155 2.173 0.000) 2.179 2.887 ( 0.815 0.366 0.000) 0.894 2.909 ( 0.017 0.132 0.000) 0.133 2.941 ( -2.576 -1.454 0.000) 2.958 2.941 ( 3.809 -2.462 0.000) 4.536 2.977 ( -0.770 -4.559 0.000) 4.624 3.044 ( 4.852 1.210 0.000) 5.000 3.059 ( 5.149 -0.004 0.000) 5.149 3.140 ( 0.692 3.139 0.000) 3.214 3.164 ( 0.125 4.967 0.000) 4.969 3.190 ( 0.765 -1.694 0.000) 1.859 3.248 ( -1.991 -0.120 0.000) 1.995 3.325 ( -9.227 0.630 0.000) 9.248 3.341 ( 0.907 2.799 0.000) 2.942 3.384 ( -5.871 -2.407 0.000) 6.345 3.389 ( 0.800 -1.076 0.000) 1.341 3.481 ( 0.607 4.233 0.000) 4.276 3.552 ( -5.880 -0.955 0.000) 5.957 3.558 ( -1.398 1.622 0.000) 2.141 3.582 ( -0.111 -0.585 0.000) 0.596 3.656 ( -3.706 0.110 0.000) 3.708 3.662 ( 7.690 1.671 0.000) 7.870 3.674 ( 1.368 -1.894 0.000) 2.336 3.722 ( 8.661 -2.683 0.000) 9.067 3.771 ( 0.182 3.743 0.000) 3.748 3.901 ( 0.451 -6.673 0.000) 6.688 4.062 ( -1.582 6.536 0.000) 6.725 4.101 ( -2.827 0.130 0.000) 2.830 4.117 ( -2.724 -1.161 0.000) 2.961 4.185 ( -0.958 -5.105 0.000) 5.194 4.253 ( 5.070 1.633 0.000) 5.326 4.281 ( 5.002 -0.775 0.000) 5.061 4.413 ( -3.065 6.487 0.000) 7.174 4.494 ( -1.369 0.447 0.000) 1.440 4.502 ( -2.693 1.952 0.000) 3.326 4.504 ( 0.741 -0.375 0.000) 0.831 4.633 ( -3.168 -0.112 0.000) 3.170 4.663 ( -1.070 0.730 0.000) 1.295 4.685 ( -3.183 -1.198 0.000) 3.401 4.713 ( 2.027 -3.187 0.000) 3.777 4.735 ( 0.320 0.330 0.000) 0.459 4.776 ( -1.948 -3.253 0.000) 3.792 4.803 ( -0.784 0.510 0.000) 0.936 4.812 ( -1.289 -0.182 0.000) 1.302 4.893 ( -5.779 2.721 0.000) 6.387 4.956 ( -5.270 -2.473 0.000) 5.821 4.985 ( -1.305 3.121 0.000) 3.383 5.043 ( 0.733 -2.195 0.000) 2.314 5.133 ( 4.536 2.350 0.000) 5.109 5.197 ( 0.210 3.512 0.000) 3.519 5.204 ( 4.269 -2.438 0.000) 4.916 5.235 ( -1.324 1.300 0.000) 1.856 5.266 ( -1.342 -1.261 0.000) 1.842 5.270 ( 1.033 -1.589 0.000) 1.895 5.557 ( 8.225 0.923 0.000) 8.277 5.582 ( 8.431 -1.120 0.000) 8.505 5.606 ( 11.626 0.922 0.000) 11.663 5.626 ( 11.782 -0.715 0.000) 11.803 6.012 ( -3.275 1.102 0.000) 3.456 6.039 ( -4.083 -1.065 0.000) 4.220 6.564 ( 3.253 0.365 0.000) 3.273 6.571 ( 3.281 -0.272 0.000) 3.293 6.608 ( -6.672 1.099 0.000) 6.762 6.618 ( -8.427 0.384 0.000) 8.436 6.622 ( -9.023 0.174 0.000) 9.024 6.655 ( -6.058 -1.561 0.000) 6.256 6.690 ( 5.829 1.161 0.000) 5.943 6.746 ( 5.427 -4.148 0.000) 6.830 6.852 ( 0.420 0.370 0.000) 0.559 6.860 ( 0.245 -0.304 0.000) 0.391 6.950 ( 6.473 1.059 0.000) 6.559 6.975 ( -1.612 2.106 0.000) 2.652 6.977 ( 7.017 -1.094 0.000) 7.102 7.005 ( -0.336 -0.705 0.000) 0.781 7.049 ( 1.907 1.069 0.000) 2.186 7.077 ( 2.570 -1.224 0.000) 2.847 7.162 ( -1.297 0.963 0.000) 1.616 7.186 ( -1.378 -0.916 0.000) 1.654 7.257 ( -2.876 1.255 0.000) 3.138 7.302 ( -2.954 -2.345 0.000) 3.772 7.481 ( 4.107 0.705 0.000) 4.167 7.519 ( 7.395 -3.251 0.000) 8.078 7.689 ( 1.594 2.120 0.000) 2.653 7.740 ( 0.552 -2.018 0.000) 2.092 ======================= Grid point 11 (8/30) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 12.685 11.664 0.000) 17.233 0.939 ( 19.261 6.368 0.000) 20.287 1.091 ( 16.703 -6.057 0.000) 17.768 1.115 ( 2.226 -11.537 0.000) 11.750 1.676 ( 12.273 1.546 0.000) 12.369 1.697 ( 23.404 0.765 0.000) 23.416 1.729 ( 2.016 0.480 0.000) 2.072 1.759 ( 2.078 -2.015 0.000) 2.895 1.765 ( 20.209 2.943 0.000) 20.422 1.831 ( 1.054 -3.207 0.000) 3.376 1.870 ( -0.758 2.824 0.000) 2.924 1.888 ( -2.582 1.741 0.000) 3.114 1.911 ( -3.679 -0.717 0.000) 3.748 1.947 ( -1.144 -4.027 0.000) 4.187 2.051 ( 3.361 2.221 0.000) 4.029 2.101 ( 0.635 -1.748 0.000) 1.860 2.153 ( 3.702 3.628 0.000) 5.184 2.174 ( -8.369 1.963 0.000) 8.596 2.218 ( -8.445 -1.428 0.000) 8.565 2.232 ( -1.248 -2.092 0.000) 2.436 2.262 ( -5.396 0.976 0.000) 5.483 2.275 ( -2.050 4.686 0.000) 5.115 2.299 ( 0.441 -1.748 0.000) 1.802 2.336 ( -1.795 -0.520 0.000) 1.869 2.388 ( 2.129 -0.247 0.000) 2.143 2.408 ( -1.403 -1.379 0.000) 1.967 2.494 ( -10.130 2.240 0.000) 10.374 2.497 ( -2.352 0.385 0.000) 2.383 2.538 ( -4.206 -2.007 0.000) 4.660 2.580 ( -8.064 -4.318 0.000) 9.147 2.693 ( -2.515 0.517 0.000) 2.567 2.696 ( 0.150 3.521 0.000) 3.524 2.731 ( -2.023 -3.175 0.000) 3.764 2.775 ( -0.299 -1.919 0.000) 1.942 2.808 ( 1.659 -0.136 0.000) 1.665 2.845 ( -3.440 2.462 0.000) 4.230 2.847 ( -0.505 -1.262 0.000) 1.360 2.893 ( -1.821 -0.004 0.000) 1.821 2.897 ( -1.988 0.849 0.000) 2.162 2.901 ( -0.732 3.562 0.000) 3.637 2.941 ( -3.782 -2.950 0.000) 4.796 2.994 ( 1.752 -3.130 0.000) 3.587 3.070 ( -6.654 1.992 0.000) 6.946 3.120 ( 2.453 0.289 0.000) 2.469 3.122 ( -4.794 -2.487 0.000) 5.401 3.126 ( 2.833 0.099 0.000) 2.834 3.144 ( 0.315 4.096 0.000) 4.108 3.232 ( -0.540 -1.775 0.000) 1.855 3.252 ( 0.801 3.780 0.000) 3.864 3.363 ( -6.938 1.834 0.000) 7.177 3.369 ( 2.612 -4.726 0.000) 5.399 3.418 ( -4.322 -1.953 0.000) 4.743 3.438 ( -0.353 1.155 0.000) 1.208 3.449 ( 1.541 -0.244 0.000) 1.560 3.519 ( -1.503 3.539 0.000) 3.845 3.596 ( 1.897 -3.034 0.000) 3.579 3.644 ( 2.638 2.099 0.000) 3.371 3.682 ( 0.901 -0.143 0.000) 0.913 3.813 ( 5.889 3.114 0.000) 6.662 3.816 ( 3.295 2.591 0.000) 4.192 3.878 ( 5.304 -2.202 0.000) 5.743 3.926 ( 1.345 -5.442 0.000) 5.605 4.058 ( -0.899 0.719 0.000) 1.151 4.091 ( 0.863 -1.592 0.000) 1.811 4.100 ( 4.484 2.983 0.000) 5.385 4.195 ( 2.185 -5.460 0.000) 5.881 4.307 ( -6.563 0.416 0.000) 6.576 4.317 ( -0.745 -0.439 0.000) 0.865 4.340 ( -3.855 4.807 0.000) 6.162 4.431 ( -4.169 -1.704 0.000) 4.504 4.470 ( 0.928 0.780 0.000) 1.212 4.491 ( -0.080 -0.836 0.000) 0.839 4.608 ( -3.799 2.540 0.000) 4.570 4.615 ( 1.049 5.612 0.000) 5.709 4.648 ( -0.460 -0.737 0.000) 0.869 4.727 ( -0.168 0.944 0.000) 0.959 4.752 ( -0.406 -1.582 0.000) 1.633 4.761 ( 1.921 -5.650 0.000) 5.968 4.766 ( -1.805 0.223 0.000) 1.819 4.784 ( -1.462 -1.212 0.000) 1.900 4.839 ( -1.229 0.945 0.000) 1.550 4.859 ( -3.272 -0.916 0.000) 3.398 4.942 ( -2.639 2.529 0.000) 3.655 4.993 ( -4.160 -1.888 0.000) 4.568 5.211 ( 0.827 4.357 0.000) 4.435 5.215 ( -0.617 1.035 0.000) 1.205 5.239 ( -1.397 -0.949 0.000) 1.688 5.276 ( 7.185 0.798 0.000) 7.230 5.293 ( 2.547 -1.588 0.000) 3.001 5.325 ( 7.411 -2.125 0.000) 7.709 5.709 ( 6.482 0.918 0.000) 6.547 5.733 ( 6.203 -1.026 0.000) 6.287 5.870 ( 14.562 0.996 0.000) 14.596 5.894 ( 14.910 -0.999 0.000) 14.943 5.960 ( -1.527 0.534 0.000) 1.618 5.972 ( -2.126 -0.473 0.000) 2.178 6.460 ( -5.922 0.366 0.000) 5.934 6.470 ( -5.779 -0.430 0.000) 5.795 6.487 ( -7.374 1.208 0.000) 7.472 6.515 ( -8.176 -1.136 0.000) 8.254 6.617 ( 1.722 0.583 0.000) 1.818 6.630 ( 2.274 -0.456 0.000) 2.320 6.747 ( -0.046 0.783 0.000) 0.784 6.779 ( -0.957 -1.923 0.000) 2.148 6.846 ( -1.036 0.303 0.000) 1.079 6.853 ( -0.900 -0.289 0.000) 0.946 6.906 ( -5.505 2.474 0.000) 6.036 6.952 ( -5.740 -1.421 0.000) 5.913 7.042 ( 3.289 1.373 0.000) 3.564 7.074 ( 3.485 -1.233 0.000) 3.696 7.108 ( 3.793 1.082 0.000) 3.945 7.136 ( 3.365 -1.151 0.000) 3.556 7.157 ( 0.018 0.470 0.000) 0.471 7.174 ( 0.460 -0.612 0.000) 0.765 7.197 ( -2.349 0.978 0.000) 2.544 7.222 ( -3.655 -0.643 0.000) 3.711 7.593 ( 6.630 1.894 0.000) 6.895 7.653 ( 6.213 -3.117 0.000) 6.951 7.732 ( 2.650 1.000 0.000) 2.833 7.756 ( 1.079 -1.021 0.000) 1.486 ======================= Grid point 12 (9/30) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 16.668 4.032 0.000) 17.149 1.225 ( 9.483 -4.172 0.000) 10.360 1.270 ( 14.923 4.091 0.000) 15.473 1.370 ( 11.343 -3.988 0.000) 12.024 1.709 ( 0.650 2.076 0.000) 2.175 1.718 ( -4.022 0.640 0.000) 4.073 1.759 ( -5.414 -2.465 0.000) 5.949 1.762 ( -5.061 -0.836 0.000) 5.129 1.799 ( -3.180 -0.638 0.000) 3.243 1.820 ( -2.026 -0.481 0.000) 2.082 1.875 ( 0.615 4.255 0.000) 4.299 1.971 ( 2.119 -3.521 0.000) 4.109 1.982 ( -3.853 -0.256 0.000) 3.862 2.008 ( -8.370 -2.318 0.000) 8.685 2.069 ( 3.232 1.512 0.000) 3.569 2.140 ( 0.029 -3.291 0.000) 3.291 2.155 ( 5.143 3.082 0.000) 5.996 2.183 ( 5.020 2.540 0.000) 5.626 2.200 ( 6.177 0.743 0.000) 6.222 2.206 ( 4.353 -1.528 0.000) 4.613 2.241 ( 0.309 3.472 0.000) 3.486 2.283 ( -4.547 0.092 0.000) 4.547 2.283 ( -3.553 -1.777 0.000) 3.972 2.326 ( 2.274 -3.885 0.000) 4.502 2.383 ( -2.230 3.650 0.000) 4.278 2.396 ( -2.609 0.823 0.000) 2.735 2.417 ( -3.274 -0.679 0.000) 3.344 2.448 ( 0.050 -1.174 0.000) 1.175 2.511 ( 12.165 3.573 0.000) 12.679 2.564 ( 7.708 -0.270 0.000) 7.713 2.651 ( -1.909 1.636 0.000) 2.514 2.687 ( -0.157 1.972 0.000) 1.978 2.724 ( -0.176 -4.021 0.000) 4.025 2.759 ( -2.696 -2.418 0.000) 3.621 2.783 ( -2.370 0.776 0.000) 2.494 2.819 ( -5.749 -1.763 0.000) 6.014 2.832 ( 1.064 -0.402 0.000) 1.138 2.837 ( -4.197 0.273 0.000) 4.206 2.857 ( -1.519 -1.541 0.000) 2.163 2.884 ( 2.751 -3.230 0.000) 4.242 2.937 ( 5.149 5.038 0.000) 7.204 2.987 ( -2.977 3.318 0.000) 4.458 3.026 ( -0.598 -1.805 0.000) 1.902 3.048 ( -3.809 -1.943 0.000) 4.276 3.085 ( -4.615 1.043 0.000) 4.732 3.134 ( -0.867 -3.289 0.000) 3.402 3.185 ( 2.921 0.335 0.000) 2.940 3.220 ( -0.222 -2.297 0.000) 2.308 3.245 ( -0.890 2.508 0.000) 2.661 3.260 ( -1.096 6.483 0.000) 6.575 3.292 ( -3.029 -1.743 0.000) 3.495 3.402 ( -0.168 -5.359 0.000) 5.361 3.487 ( 3.624 1.423 0.000) 3.893 3.518 ( 2.988 -0.540 0.000) 3.036 3.530 ( 2.657 5.521 0.000) 6.127 3.649 ( 3.016 -4.326 0.000) 5.274 3.689 ( 3.607 1.906 0.000) 4.079 3.733 ( 2.572 -1.940 0.000) 3.222 3.820 ( -5.179 3.091 0.000) 6.031 3.859 ( 0.785 2.440 0.000) 2.563 3.894 ( -2.402 -3.370 0.000) 4.138 3.926 ( -1.249 -3.213 0.000) 3.447 4.017 ( -10.749 2.796 0.000) 11.107 4.077 ( -5.432 -1.288 0.000) 5.583 4.142 ( -1.903 4.774 0.000) 5.139 4.196 ( 4.304 1.733 0.000) 4.640 4.243 ( 1.888 -0.269 0.000) 1.907 4.282 ( 1.752 -6.686 0.000) 6.912 4.309 ( 1.957 0.911 0.000) 2.158 4.384 ( -0.330 -2.793 0.000) 2.812 4.449 ( -3.061 1.929 0.000) 3.618 4.499 ( -2.638 -1.627 0.000) 3.099 4.597 ( 2.141 3.344 0.000) 3.971 4.641 ( 1.013 5.577 0.000) 5.668 4.667 ( 2.984 -0.942 0.000) 3.129 4.719 ( -0.562 1.600 0.000) 1.695 4.742 ( -1.295 0.063 0.000) 1.296 4.753 ( 0.254 -1.557 0.000) 1.577 4.760 ( -0.256 -0.887 0.000) 0.923 4.785 ( -0.017 -5.973 0.000) 5.973 4.833 ( 0.802 0.312 0.000) 0.860 4.842 ( 0.551 -0.464 0.000) 0.720 4.897 ( -1.972 0.908 0.000) 2.171 4.912 ( -3.927 -0.384 0.000) 3.945 5.209 ( -0.496 0.865 0.000) 0.997 5.216 ( -0.353 3.677 0.000) 3.694 5.226 ( 0.588 -0.520 0.000) 0.785 5.284 ( -1.113 -2.167 0.000) 2.436 5.458 ( 9.595 0.666 0.000) 9.618 5.477 ( 8.512 -0.871 0.000) 8.556 5.751 ( -2.668 0.555 0.000) 2.725 5.765 ( -3.294 -0.639 0.000) 3.356 5.972 ( 3.015 0.369 0.000) 3.037 5.980 ( 3.227 -0.291 0.000) 3.240 6.097 ( 6.680 1.203 0.000) 6.788 6.127 ( 6.585 -1.209 0.000) 6.695 6.359 ( -2.680 0.951 0.000) 2.843 6.384 ( -2.083 -1.100 0.000) 2.356 6.441 ( 3.628 0.544 0.000) 3.669 6.452 ( 3.684 -0.375 0.000) 3.703 6.597 ( -4.701 1.198 0.000) 4.852 6.627 ( -3.754 -1.323 0.000) 3.981 6.701 ( -4.615 0.821 0.000) 4.688 6.721 ( -5.476 -0.877 0.000) 5.546 6.803 ( -3.630 1.210 0.000) 3.826 6.819 ( -1.668 0.452 0.000) 1.728 6.830 ( -1.376 -0.514 0.000) 1.469 6.833 ( -4.674 -1.272 0.000) 4.844 7.083 ( 1.314 1.471 0.000) 1.972 7.116 ( 1.134 -1.272 0.000) 1.704 7.125 ( -1.863 1.235 0.000) 2.235 7.148 ( -1.851 -0.662 0.000) 1.966 7.176 ( 3.205 0.732 0.000) 3.288 7.194 ( 2.506 -0.693 0.000) 2.600 7.208 ( 1.673 0.364 0.000) 1.712 7.218 ( 1.037 -0.442 0.000) 1.127 7.703 ( 4.618 1.633 0.000) 4.898 7.748 ( 3.685 -2.046 0.000) 4.215 7.773 ( 0.436 0.099 0.000) 0.447 7.777 ( 1.817 -0.241 0.000) 1.832 ======================= Grid point 13 (10/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -8.567 0.929 0.000) 8.617 1.403 ( 8.567 0.929 0.000) 8.617 1.418 ( -5.585 -0.176 0.000) 5.588 1.418 ( 5.585 -0.176 0.000) 5.588 1.629 ( -1.995 2.169 0.000) 2.947 1.629 ( 1.995 2.169 0.000) 2.947 1.692 ( -2.517 -3.155 0.000) 4.036 1.692 ( 2.517 -3.155 0.000) 4.036 1.825 ( -3.331 0.942 0.000) 3.462 1.825 ( 3.331 0.942 0.000) 3.462 1.849 ( -6.344 -1.032 0.000) 6.427 1.849 ( 6.344 -1.032 0.000) 6.427 2.011 ( -4.302 1.520 0.000) 4.562 2.011 ( 4.302 1.520 0.000) 4.562 2.086 ( -5.022 -3.903 0.000) 6.360 2.086 ( 5.022 -3.903 0.000) 6.360 2.201 ( -0.522 1.643 0.000) 1.724 2.201 ( 0.522 1.643 0.000) 1.724 2.235 ( -0.207 1.783 0.000) 1.795 2.235 ( 0.207 1.783 0.000) 1.795 2.264 ( -1.554 -0.128 0.000) 1.559 2.264 ( 1.554 -0.128 0.000) 1.559 2.298 ( -0.066 -1.953 0.000) 1.954 2.298 ( 0.066 -1.953 0.000) 1.954 2.378 ( -0.736 3.887 0.000) 3.956 2.378 ( 0.736 3.887 0.000) 3.956 2.451 ( -0.134 -1.276 0.000) 1.283 2.451 ( 0.134 -1.276 0.000) 1.283 2.625 ( -0.000 0.966 0.000) 0.966 2.625 ( 0.000 0.966 0.000) 0.966 2.660 ( -3.118 -1.466 0.000) 3.445 2.660 ( 3.118 -1.466 0.000) 3.445 2.739 ( -1.203 -0.743 0.000) 1.414 2.739 ( 1.203 -0.743 0.000) 1.414 2.752 ( -0.853 -1.558 0.000) 1.776 2.752 ( 0.853 -1.558 0.000) 1.776 2.819 ( -1.890 1.550 0.000) 2.444 2.819 ( 1.890 1.550 0.000) 2.444 2.890 ( -2.995 -3.479 0.000) 4.590 2.890 ( 2.995 -3.479 0.000) 4.590 2.947 ( -0.102 2.251 0.000) 2.253 2.947 ( 0.102 2.251 0.000) 2.253 2.972 ( -1.793 -0.899 0.000) 2.006 2.972 ( 1.793 -0.899 0.000) 2.006 3.165 ( -6.510 3.893 0.000) 7.585 3.165 ( 6.510 3.893 0.000) 7.585 3.217 ( -0.574 -0.862 0.000) 1.036 3.217 ( 0.574 -0.862 0.000) 1.036 3.243 ( -0.150 1.598 0.000) 1.605 3.243 ( 0.150 1.598 0.000) 1.605 3.335 ( -4.470 -4.715 0.000) 6.497 3.335 ( 4.470 -4.715 0.000) 6.497 3.556 ( -0.481 3.869 0.000) 3.899 3.556 ( 0.481 3.869 0.000) 3.899 3.601 ( -7.388 1.614 0.000) 7.563 3.601 ( 7.388 1.614 0.000) 7.563 3.737 ( -0.558 0.176 0.000) 0.585 3.737 ( 0.558 0.176 0.000) 0.585 3.802 ( -6.484 -2.883 0.000) 7.096 3.802 ( 6.484 -2.883 0.000) 7.096 3.891 ( -3.531 -0.280 0.000) 3.542 3.891 ( 3.531 -0.280 0.000) 3.542 3.912 ( -0.368 -2.454 0.000) 2.481 3.912 ( 0.368 -2.454 0.000) 2.481 4.195 ( -1.259 5.863 0.000) 5.997 4.195 ( 1.259 5.863 0.000) 5.997 4.309 ( -0.250 -3.538 0.000) 3.547 4.309 ( 0.250 -3.538 0.000) 3.547 4.367 ( -1.906 1.323 0.000) 2.320 4.367 ( 1.906 1.323 0.000) 2.320 4.425 ( -3.668 -2.452 0.000) 4.412 4.425 ( 3.668 -2.452 0.000) 4.412 4.636 ( -0.209 3.817 0.000) 3.823 4.636 ( 0.209 3.817 0.000) 3.823 4.713 ( -0.017 2.157 0.000) 2.157 4.713 ( 0.017 2.157 0.000) 2.157 4.748 ( -0.800 -3.890 0.000) 3.971 4.748 ( 0.800 -3.890 0.000) 3.971 4.759 ( -0.028 -2.232 0.000) 2.233 4.759 ( 0.028 -2.232 0.000) 2.233 4.859 ( -0.702 0.422 0.000) 0.819 4.859 ( 0.702 0.422 0.000) 0.819 4.866 ( -0.527 -0.171 0.000) 0.554 4.866 ( 0.527 -0.171 0.000) 0.554 5.206 ( -0.040 2.487 0.000) 2.488 5.206 ( 0.040 2.487 0.000) 2.488 5.253 ( -1.123 -1.487 0.000) 1.863 5.253 ( 1.123 -1.487 0.000) 1.863 5.635 ( -8.515 0.171 0.000) 8.517 5.635 ( 8.515 0.171 0.000) 8.517 5.640 ( -8.484 -0.272 0.000) 8.489 5.640 ( 8.484 -0.272 0.000) 8.489 6.065 ( -5.750 0.738 0.000) 5.797 6.065 ( 5.750 0.738 0.000) 5.797 6.082 ( -6.453 -0.650 0.000) 6.486 6.082 ( 6.453 -0.650 0.000) 6.486 6.455 ( -8.790 1.351 0.000) 8.893 6.455 ( 8.790 1.351 0.000) 8.893 6.491 ( -9.067 -1.662 0.000) 9.218 6.491 ( 9.067 -1.662 0.000) 9.218 6.568 ( -7.947 0.646 0.000) 7.973 6.568 ( 7.947 0.646 0.000) 7.973 6.579 ( -8.190 -0.332 0.000) 8.196 6.579 ( 8.190 -0.332 0.000) 8.196 6.790 ( -0.904 0.631 0.000) 1.102 6.790 ( 0.904 0.631 0.000) 1.102 6.808 ( -0.412 -0.843 0.000) 0.938 6.808 ( 0.412 -0.843 0.000) 0.938 7.101 ( -0.424 1.362 0.000) 1.426 7.101 ( 0.424 1.362 0.000) 1.426 7.128 ( -0.264 -0.865 0.000) 0.904 7.128 ( 0.264 -0.865 0.000) 0.904 7.219 ( -0.538 0.072 0.000) 0.543 7.219 ( 0.538 0.072 0.000) 0.543 7.222 ( -0.069 -0.169 0.000) 0.183 7.222 ( 0.069 -0.169 0.000) 0.183 7.763 ( -1.699 0.981 0.000) 1.962 7.763 ( 1.699 0.981 0.000) 1.962 7.790 ( -0.556 -1.213 0.000) 1.334 7.790 ( 0.556 -1.213 0.000) 1.334 ======================= Grid point 27 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 0.000 0.000 17.233) 17.233 0.453 ( 0.000 0.000 25.536) 25.536 0.771 ( 0.000 0.000 38.854) 38.854 1.011 ( 0.000 0.000 13.978) 13.978 1.055 ( 0.000 0.000 27.346) 27.346 1.414 ( 0.000 0.000 -17.378) 17.378 1.445 ( 0.000 0.000 -5.791) 5.791 1.671 ( 0.000 0.000 -10.675) 10.675 1.681 ( 0.000 0.000 -8.961) 8.961 1.849 ( 0.000 0.000 3.831) 3.831 1.967 ( 0.000 0.000 -10.803) 10.803 1.995 ( 0.000 0.000 4.041) 4.041 2.010 ( 0.000 0.000 4.532) 4.532 2.021 ( 0.000 0.000 5.262) 5.262 2.027 ( 0.000 0.000 6.127) 6.127 2.107 ( 0.000 0.000 5.582) 5.582 2.135 ( 0.000 0.000 -0.952) 0.952 2.135 ( 0.000 0.000 3.746) 3.746 2.232 ( 0.000 0.000 -2.480) 2.480 2.266 ( 0.000 0.000 -3.075) 3.075 2.355 ( 0.000 0.000 0.961) 0.961 2.364 ( 0.000 0.000 -3.412) 3.412 2.510 ( 0.000 0.000 -0.818) 0.818 2.544 ( 0.000 0.000 2.786) 2.786 2.557 ( 0.000 0.000 0.167) 0.167 2.579 ( 0.000 0.000 3.248) 3.248 2.615 ( 0.000 0.000 -6.190) 6.190 2.618 ( 0.000 0.000 -0.456) 0.456 2.644 ( 0.000 0.000 -3.224) 3.224 2.648 ( 0.000 0.000 3.863) 3.863 2.699 ( 0.000 0.000 -2.181) 2.181 2.708 ( 0.000 0.000 2.317) 2.317 2.793 ( 0.000 0.000 -2.688) 2.688 2.810 ( 0.000 0.000 -6.173) 6.173 2.821 ( 0.000 0.000 -2.701) 2.701 2.822 ( 0.000 0.000 -0.236) 0.236 2.878 ( 0.000 0.000 -2.933) 2.933 2.884 ( 0.000 0.000 3.834) 3.834 2.920 ( 0.000 0.000 -4.254) 4.254 2.948 ( 0.000 0.000 -1.886) 1.886 2.979 ( 0.000 0.000 2.320) 2.320 2.987 ( 0.000 0.000 1.388) 1.388 2.996 ( 0.000 0.000 -4.747) 4.747 3.004 ( 0.000 0.000 2.271) 2.271 3.098 ( 0.000 0.000 0.718) 0.718 3.099 ( 0.000 0.000 3.696) 3.696 3.183 ( 0.000 0.000 -0.188) 0.188 3.188 ( 0.000 0.000 -5.509) 5.509 3.218 ( 0.000 0.000 -8.993) 8.993 3.308 ( 0.000 0.000 4.241) 4.241 3.318 ( 0.000 0.000 -7.583) 7.583 3.348 ( 0.000 0.000 -3.426) 3.426 3.419 ( 0.000 0.000 -10.026) 10.026 3.441 ( 0.000 0.000 -4.953) 4.953 3.524 ( 0.000 0.000 -1.178) 1.178 3.597 ( 0.000 0.000 -4.116) 4.116 3.667 ( 0.000 0.000 -3.989) 3.989 3.675 ( 0.000 0.000 0.964) 0.964 3.720 ( 0.000 0.000 5.055) 5.055 3.736 ( 0.000 0.000 2.218) 2.218 3.753 ( 0.000 0.000 2.657) 2.657 3.922 ( 0.000 0.000 5.219) 5.219 3.991 ( 0.000 0.000 -2.126) 2.126 4.137 ( 0.000 0.000 -4.318) 4.318 4.147 ( 0.000 0.000 -2.435) 2.435 4.151 ( 0.000 0.000 -0.168) 0.168 4.185 ( 0.000 0.000 2.919) 2.919 4.361 ( 0.000 0.000 4.042) 4.042 4.386 ( 0.000 0.000 6.935) 6.935 4.405 ( 0.000 0.000 -3.912) 3.912 4.530 ( 0.000 0.000 3.081) 3.081 4.543 ( 0.000 0.000 2.696) 2.696 4.693 ( 0.000 0.000 0.069) 0.069 4.712 ( 0.000 0.000 0.842) 0.842 4.733 ( 0.000 0.000 -0.911) 0.911 4.760 ( 0.000 0.000 0.328) 0.328 4.767 ( 0.000 0.000 -0.440) 0.440 4.784 ( 0.000 0.000 -2.817) 2.817 4.827 ( 0.000 0.000 2.417) 2.417 4.890 ( 0.000 0.000 2.475) 2.475 4.950 ( 0.000 0.000 -0.009) 0.009 4.985 ( 0.000 0.000 -0.976) 0.976 4.986 ( 0.000 0.000 -1.049) 1.049 5.001 ( 0.000 0.000 5.112) 5.112 5.126 ( 0.000 0.000 0.548) 0.548 5.149 ( 0.000 0.000 -4.332) 4.332 5.161 ( 0.000 0.000 3.689) 3.689 5.238 ( 0.000 0.000 -0.886) 0.886 5.247 ( 0.000 0.000 0.253) 0.253 5.306 ( 0.000 0.000 0.991) 0.991 5.433 ( 0.000 0.000 -3.488) 3.488 5.486 ( 0.000 0.000 -1.601) 1.601 5.564 ( 0.000 0.000 6.478) 6.478 5.611 ( 0.000 0.000 6.980) 6.980 5.999 ( 0.000 0.000 -3.756) 3.756 6.068 ( 0.000 0.000 -4.004) 4.004 6.534 ( 0.000 0.000 1.463) 1.463 6.551 ( 0.000 0.000 1.428) 1.428 6.582 ( 0.000 0.000 -0.062) 0.062 6.608 ( 0.000 0.000 -0.232) 0.232 6.671 ( 0.000 0.000 2.597) 2.597 6.785 ( 0.000 0.000 0.648) 0.648 6.786 ( 0.000 0.000 0.899) 0.899 6.806 ( 0.000 0.000 0.945) 0.945 6.814 ( 0.000 0.000 2.198) 2.198 6.835 ( 0.000 0.000 -1.421) 1.421 6.886 ( 0.000 0.000 1.720) 1.720 6.947 ( 0.000 0.000 1.638) 1.638 6.961 ( 0.000 0.000 -1.157) 1.157 7.011 ( 0.000 0.000 0.189) 0.189 7.053 ( 0.000 0.000 2.081) 2.081 7.162 ( 0.000 0.000 0.802) 0.802 7.178 ( 0.000 0.000 -2.423) 2.423 7.191 ( 0.000 0.000 -0.326) 0.326 7.273 ( 0.000 0.000 -1.675) 1.675 7.327 ( 0.000 0.000 -5.967) 5.967 7.435 ( 0.000 0.000 -0.138) 0.138 7.573 ( 0.000 0.000 5.668) 5.668 7.621 ( 0.000 0.000 -2.265) 2.265 7.760 ( 0.000 0.000 -0.740) 0.740 ======================= Grid point 28 (12/30) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 14.109 0.000 13.072) 19.234 0.726 ( 17.409 0.000 19.730) 26.312 1.001 ( 16.412 0.000 15.586) 22.634 1.154 ( 25.584 0.000 21.241) 33.252 1.316 ( 19.668 0.000 16.412) 25.617 1.373 ( -6.119 0.000 -3.266) 6.936 1.486 ( 7.427 0.000 -13.772) 15.647 1.674 ( 0.250 0.000 -7.473) 7.477 1.674 ( -0.383 0.000 -7.733) 7.743 1.850 ( -0.812 0.000 1.718) 1.900 1.919 ( -2.380 0.000 -4.731) 5.296 1.950 ( -3.294 0.000 1.441) 3.595 1.954 ( -2.503 0.000 -3.062) 3.955 1.997 ( -1.504 0.000 5.528) 5.729 2.055 ( 2.672 0.000 4.613) 5.331 2.111 ( -5.525 0.000 2.287) 5.979 2.133 ( 1.910 0.000 5.079) 5.426 2.162 ( -1.152 0.000 -1.663) 2.024 2.207 ( -2.617 0.000 -0.607) 2.687 2.275 ( 6.075 0.000 1.480) 6.253 2.335 ( -1.412 0.000 2.383) 2.770 2.405 ( 2.106 0.000 -2.450) 3.231 2.422 ( -7.232 0.000 -0.612) 7.257 2.444 ( -7.474 0.000 2.310) 7.823 2.464 ( -8.159 0.000 1.622) 8.319 2.552 ( -3.542 0.000 1.563) 3.871 2.566 ( -4.898 0.000 -0.120) 4.900 2.615 ( -0.091 0.000 1.439) 1.442 2.652 ( -3.288 0.000 4.349) 5.452 2.652 ( 0.857 0.000 1.291) 1.550 2.722 ( -4.827 0.000 -2.851) 5.606 2.729 ( 3.828 0.000 -5.177) 6.439 2.736 ( 0.667 0.000 0.057) 0.669 2.800 ( -3.393 0.000 -5.189) 6.200 2.820 ( -2.556 0.000 -0.183) 2.562 2.826 ( -3.011 0.000 -0.208) 3.018 2.853 ( -0.707 0.000 1.696) 1.837 2.895 ( 1.251 0.000 -0.976) 1.587 2.913 ( -3.356 0.000 -1.021) 3.508 2.940 ( 1.674 0.000 -2.480) 2.992 2.963 ( -1.280 0.000 0.245) 1.303 3.011 ( 1.353 0.000 -3.049) 3.335 3.025 ( 5.218 0.000 -1.715) 5.493 3.027 ( 2.657 0.000 -0.766) 2.765 3.089 ( -1.218 0.000 3.491) 3.698 3.133 ( 2.435 0.000 1.246) 2.735 3.153 ( -3.580 0.000 -4.330) 5.618 3.183 ( 2.762 0.000 -11.123) 11.461 3.250 ( 1.707 0.000 -1.769) 2.458 3.279 ( -4.076 0.000 -9.380) 10.227 3.303 ( -6.698 0.000 -4.909) 8.304 3.345 ( 3.685 0.000 0.882) 3.789 3.371 ( 0.169 0.000 -3.172) 3.176 3.485 ( 4.118 0.000 -5.271) 6.689 3.506 ( -0.998 0.000 -5.383) 5.475 3.537 ( -4.879 0.000 -2.824) 5.637 3.618 ( -5.397 0.000 -1.909) 5.725 3.641 ( -1.756 0.000 -0.608) 1.858 3.704 ( 0.182 0.000 1.554) 1.565 3.806 ( 6.922 0.000 3.827) 7.910 3.814 ( 2.608 0.000 3.128) 4.073 3.970 ( 2.930 0.000 1.721) 3.398 4.007 ( 1.905 0.000 -1.327) 2.321 4.098 ( -1.884 0.000 -1.489) 2.402 4.106 ( 0.073 0.000 0.987) 0.990 4.229 ( 4.663 0.000 -0.314) 4.673 4.284 ( 6.972 0.000 1.104) 7.059 4.336 ( -2.584 0.000 3.405) 4.274 4.386 ( -0.012 0.000 5.869) 5.869 4.426 ( -2.089 0.000 0.265) 2.106 4.514 ( 0.967 0.000 0.118) 0.974 4.517 ( -3.383 0.000 2.595) 4.263 4.664 ( -2.425 0.000 0.759) 2.541 4.671 ( -5.237 0.000 0.309) 5.246 4.694 ( -5.170 0.000 -1.014) 5.268 4.715 ( 0.500 0.000 -0.355) 0.613 4.739 ( 1.298 0.000 -0.616) 1.436 4.804 ( 0.899 0.000 -0.976) 1.328 4.845 ( -1.906 0.000 2.996) 3.550 4.856 ( -6.536 0.000 0.100) 6.536 4.903 ( -1.684 0.000 1.430) 2.210 4.910 ( 0.921 0.000 2.244) 2.426 4.975 ( -4.807 0.000 -1.035) 4.917 5.085 ( -2.770 0.000 -0.314) 2.788 5.113 ( 7.027 0.000 2.189) 7.360 5.130 ( 0.626 0.000 0.855) 1.060 5.223 ( 0.244 0.000 0.922) 0.954 5.243 ( 2.158 0.000 -0.668) 2.259 5.268 ( 2.383 0.000 -1.101) 2.625 5.306 ( 0.112 0.000 2.624) 2.626 5.505 ( 6.710 0.000 -4.253) 7.945 5.571 ( 6.902 0.000 -2.755) 7.432 5.652 ( 9.336 0.000 5.695) 10.936 5.682 ( 10.525 0.000 4.872) 11.598 5.982 ( -1.002 0.000 -2.055) 2.286 6.029 ( -2.883 0.000 -2.759) 3.991 6.577 ( 3.636 0.000 1.831) 4.071 6.587 ( 3.251 0.000 1.407) 3.542 6.609 ( -4.819 0.000 1.557) 5.064 6.627 ( -9.587 0.000 0.941) 9.633 6.639 ( -9.201 0.000 1.692) 9.355 6.654 ( 1.770 0.000 -1.648) 2.419 6.676 ( 2.946 0.000 -0.780) 3.048 6.728 ( -3.032 0.000 -2.052) 3.661 6.890 ( 0.822 0.000 2.467) 2.600 6.923 ( 0.609 0.000 0.041) 0.610 6.937 ( 2.597 0.000 0.419) 2.630 6.968 ( -1.009 0.000 2.333) 2.542 6.978 ( 6.230 0.000 -1.059) 6.319 7.025 ( 1.218 0.000 1.016) 1.586 7.050 ( 0.079 0.000 0.922) 0.925 7.127 ( -0.664 0.000 1.485) 1.626 7.159 ( -0.046 0.000 0.772) 0.774 7.189 ( -1.131 0.000 -0.165) 1.143 7.234 ( -3.342 0.000 -1.201) 3.551 7.274 ( -4.464 0.000 -5.076) 6.759 7.475 ( 4.141 0.000 0.575) 4.181 7.619 ( 4.045 0.000 2.675) 4.850 7.644 ( 2.359 0.000 -2.035) 3.115 7.759 ( 0.034 0.000 -0.747) 0.747 ======================= Grid point 29 (13/30) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 18.541 0.000 9.546) 20.854 1.055 ( 17.378 0.000 16.721) 24.116 1.278 ( -2.462 0.000 1.231) 2.753 1.288 ( 14.750 0.000 10.693) 18.218 1.588 ( 8.228 0.000 -12.446) 14.920 1.673 ( 1.690 0.000 -6.592) 6.805 1.691 ( 1.647 0.000 -1.245) 2.064 1.759 ( 21.870 0.000 8.307) 23.394 1.806 ( 31.248 0.000 8.526) 32.391 1.812 ( -1.969 0.000 -1.367) 2.397 1.893 ( -3.781 0.000 1.719) 4.153 1.910 ( 0.296 0.000 0.970) 1.014 1.931 ( 1.467 0.000 -3.167) 3.490 1.994 ( -1.849 0.000 5.574) 5.873 2.034 ( 3.398 0.000 0.253) 3.407 2.072 ( -4.069 0.000 -1.439) 4.316 2.113 ( -3.063 0.000 0.212) 3.070 2.150 ( -1.847 0.000 0.058) 1.848 2.181 ( 2.589 0.000 1.417) 2.951 2.267 ( -8.160 0.000 2.867) 8.649 2.269 ( -6.963 0.000 2.032) 7.254 2.317 ( -7.015 0.000 2.733) 7.528 2.345 ( 0.899 0.000 4.233) 4.328 2.366 ( -0.445 0.000 3.569) 3.597 2.407 ( 0.119 0.000 -1.300) 1.305 2.453 ( -5.958 0.000 -0.788) 6.010 2.485 ( -3.460 0.000 0.025) 3.460 2.505 ( -9.929 0.000 2.844) 10.328 2.593 ( -5.173 0.000 3.614) 6.311 2.635 ( -6.015 0.000 -0.307) 6.023 2.671 ( 0.892 0.000 1.569) 1.805 2.681 ( -0.600 0.000 -0.867) 1.054 2.762 ( -0.630 0.000 -3.140) 3.203 2.770 ( -1.131 0.000 1.677) 2.023 2.791 ( -1.198 0.000 -4.800) 4.947 2.813 ( -3.934 0.000 1.389) 4.172 2.817 ( 1.827 0.000 -4.938) 5.265 2.853 ( 1.704 0.000 -0.135) 1.709 2.894 ( -1.935 0.000 0.566) 2.016 2.932 ( -1.546 0.000 1.682) 2.284 2.980 ( 1.166 0.000 -3.328) 3.526 2.988 ( -6.667 0.000 -2.999) 7.311 2.991 ( -3.086 0.000 -2.931) 4.256 3.074 ( 2.113 0.000 -1.166) 2.414 3.115 ( -1.254 0.000 -2.634) 2.918 3.121 ( 2.192 0.000 0.292) 2.211 3.121 ( -0.099 0.000 -1.156) 1.160 3.237 ( -4.148 0.000 -9.451) 10.321 3.253 ( 0.989 0.000 -0.693) 1.207 3.254 ( 1.764 0.000 -0.157) 1.770 3.293 ( 2.974 0.000 -9.414) 9.873 3.378 ( 0.027 0.000 -3.159) 3.159 3.406 ( -6.431 0.000 -3.726) 7.432 3.445 ( 7.062 0.000 -4.302) 8.269 3.473 ( -0.342 0.000 1.036) 1.091 3.544 ( 3.249 0.000 -2.826) 4.306 3.582 ( 0.534 0.000 -1.715) 1.796 3.699 ( 7.086 0.000 -5.277) 8.835 3.723 ( 1.948 0.000 3.670) 4.155 3.844 ( 0.937 0.000 3.052) 3.192 3.895 ( 1.121 0.000 1.066) 1.547 3.985 ( -0.273 0.000 -1.791) 1.811 4.053 ( 1.288 0.000 -3.365) 3.603 4.063 ( -2.084 0.000 -0.279) 2.102 4.173 ( 6.227 0.000 6.223) 8.803 4.246 ( -5.908 0.000 -0.839) 5.967 4.302 ( -9.958 0.000 -0.164) 9.960 4.320 ( 2.786 0.000 -0.330) 2.805 4.361 ( -1.965 0.000 0.399) 2.005 4.383 ( -1.746 0.000 1.701) 2.438 4.451 ( 1.521 0.000 0.401) 1.573 4.528 ( -0.199 0.000 1.833) 1.843 4.564 ( -4.758 0.000 0.661) 4.804 4.647 ( -0.234 0.000 -0.564) 0.611 4.657 ( 2.120 0.000 5.836) 6.209 4.720 ( -0.847 0.000 -0.327) 0.908 4.761 ( 0.967 0.000 0.069) 0.969 4.773 ( -2.072 0.000 1.059) 2.327 4.813 ( -0.833 0.000 -0.585) 1.018 4.815 ( -0.183 0.000 0.378) 0.420 4.862 ( -5.236 0.000 -0.701) 5.283 4.884 ( -0.429 0.000 1.994) 2.040 4.912 ( -0.473 0.000 2.510) 2.554 5.015 ( -4.099 0.000 -0.152) 4.102 5.151 ( 1.314 0.000 0.800) 1.538 5.202 ( 0.184 0.000 -0.128) 0.224 5.249 ( 0.940 0.000 0.081) 0.943 5.293 ( 6.413 0.000 2.831) 7.011 5.303 ( 0.934 0.000 -1.228) 1.543 5.359 ( 5.694 0.000 1.386) 5.860 5.626 ( 4.910 0.000 -6.357) 8.033 5.679 ( 3.444 0.000 -5.865) 6.801 5.891 ( 13.810 0.000 3.279) 14.194 5.933 ( 14.382 0.000 2.578) 14.611 5.992 ( 2.220 0.000 2.710) 3.503 6.011 ( 1.424 0.000 2.067) 2.510 6.466 ( -6.382 0.000 0.927) 6.449 6.481 ( -7.694 0.000 0.977) 7.755 6.482 ( -6.192 0.000 0.750) 6.237 6.540 ( -8.955 0.000 0.591) 8.975 6.637 ( 1.964 0.000 2.716) 3.352 6.651 ( 2.882 0.000 1.572) 3.283 6.711 ( 0.623 0.000 -2.063) 2.155 6.753 ( 0.708 0.000 -2.663) 2.755 6.867 ( -4.588 0.000 0.401) 4.606 6.892 ( -1.027 0.000 3.451) 3.600 6.924 ( -3.163 0.000 3.853) 4.985 6.944 ( -3.985 0.000 -1.562) 4.280 7.040 ( 0.996 0.000 0.867) 1.321 7.066 ( 1.201 0.000 -2.736) 2.988 7.074 ( 3.019 0.000 -1.927) 3.581 7.141 ( -1.010 0.000 -1.617) 1.907 7.157 ( -0.149 0.000 0.189) 0.241 7.167 ( 1.167 0.000 0.232) 1.189 7.198 ( -1.968 0.000 -1.457) 2.449 7.203 ( 0.744 0.000 -0.116) 0.753 7.581 ( 6.364 0.000 1.033) 6.448 7.702 ( 4.328 0.000 0.661) 4.378 7.704 ( 3.729 0.000 -1.566) 4.044 7.764 ( 0.475 0.000 -0.575) 0.746 ======================= Grid point 30 (14/30) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 18.258 0.000 6.342) 19.328 1.314 ( 6.359 0.000 3.716) 7.365 1.358 ( 13.780 0.000 12.319) 18.483 1.493 ( 4.030 0.000 4.620) 6.131 1.676 ( -0.207 0.000 -4.663) 4.667 1.724 ( 1.106 0.000 -0.761) 1.343 1.733 ( 6.701 0.000 -0.546) 6.723 1.771 ( -4.385 0.000 1.746) 4.720 1.822 ( 0.713 0.000 5.703) 5.748 1.903 ( -4.257 0.000 3.735) 5.663 1.925 ( -3.102 0.000 8.500) 9.048 1.948 ( -5.041 0.000 -3.339) 6.047 1.996 ( 0.019 0.000 -1.103) 1.103 2.039 ( 5.607 0.000 -3.251) 6.481 2.063 ( -4.676 0.000 0.010) 4.676 2.111 ( 8.645 0.000 2.573) 9.020 2.123 ( -4.090 0.000 0.224) 4.096 2.167 ( 2.826 0.000 -1.575) 3.235 2.192 ( 4.850 0.000 1.231) 5.004 2.208 ( -1.855 0.000 0.619) 1.955 2.237 ( 0.934 0.000 2.369) 2.547 2.280 ( -5.008 0.000 0.726) 5.060 2.338 ( -1.449 0.000 0.180) 1.460 2.345 ( -1.608 0.000 -2.386) 2.877 2.363 ( -2.670 0.000 0.397) 2.699 2.367 ( 0.125 0.000 -0.876) 0.885 2.421 ( -2.310 0.000 1.487) 2.748 2.462 ( -5.508 0.000 1.144) 5.625 2.514 ( 16.119 0.000 4.815) 16.823 2.570 ( 3.968 0.000 1.465) 4.230 2.665 ( -3.173 0.000 1.069) 3.349 2.673 ( -1.785 0.000 1.058) 2.075 2.747 ( -0.422 0.000 -0.889) 0.984 2.763 ( 0.862 0.000 -2.442) 2.590 2.784 ( 2.541 0.000 -0.396) 2.572 2.803 ( -2.343 0.000 -1.925) 3.032 2.827 ( -3.569 0.000 -0.892) 3.679 2.837 ( -0.359 0.000 -4.440) 4.454 2.851 ( -2.916 0.000 -0.765) 3.014 2.912 ( 1.202 0.000 0.307) 1.241 2.942 ( 0.817 0.000 2.472) 2.604 2.945 ( 0.241 0.000 -2.243) 2.256 2.995 ( -0.106 0.000 -3.696) 3.697 3.044 ( -9.517 0.000 -4.371) 10.473 3.083 ( -3.469 0.000 -2.975) 4.570 3.097 ( -0.853 0.000 -1.285) 1.543 3.135 ( -2.579 0.000 -4.371) 5.075 3.140 ( 3.049 0.000 -2.421) 3.893 3.246 ( -0.873 0.000 -1.579) 1.804 3.291 ( 1.552 0.000 4.508) 4.768 3.328 ( 1.105 0.000 1.683) 2.013 3.335 ( 1.939 0.000 -5.541) 5.870 3.416 ( 1.289 0.000 -2.853) 3.131 3.542 ( 4.666 0.000 1.833) 5.013 3.554 ( 4.415 0.000 1.526) 4.671 3.621 ( 5.578 0.000 -1.279) 5.722 3.659 ( 6.459 0.000 -9.713) 11.664 3.759 ( 1.352 0.000 4.324) 4.531 3.772 ( -5.860 0.000 -1.881) 6.155 3.868 ( 1.966 0.000 3.219) 3.772 3.881 ( 0.056 0.000 -2.991) 2.991 3.955 ( -2.954 0.000 -0.314) 2.971 4.007 ( -4.451 0.000 0.721) 4.509 4.019 ( -2.394 0.000 -0.113) 2.397 4.080 ( -9.120 0.000 -3.687) 9.837 4.117 ( -7.046 0.000 -6.225) 9.402 4.269 ( 1.834 0.000 3.005) 3.521 4.308 ( -1.447 0.000 -1.670) 2.210 4.384 ( 2.980 0.000 0.547) 3.029 4.389 ( 1.529 0.000 -0.977) 1.815 4.451 ( -1.409 0.000 -2.696) 3.042 4.526 ( 0.234 0.000 4.531) 4.537 4.528 ( 1.279 0.000 2.226) 2.567 4.618 ( -3.169 0.000 -1.971) 3.731 4.697 ( -0.889 0.000 0.069) 0.891 4.712 ( -0.356 0.000 4.004) 4.020 4.758 ( 0.701 0.000 0.108) 0.709 4.774 ( 0.225 0.000 0.164) 0.279 4.784 ( 1.858 0.000 3.466) 3.933 4.826 ( 0.859 0.000 -1.661) 1.870 4.834 ( 0.247 0.000 -1.456) 1.477 4.885 ( 0.361 0.000 1.958) 1.991 4.901 ( -0.550 0.000 2.725) 2.780 4.934 ( -4.260 0.000 1.595) 4.549 5.170 ( 0.738 0.000 1.125) 1.346 5.209 ( -0.235 0.000 0.912) 0.942 5.233 ( 0.003 0.000 0.351) 0.351 5.299 ( -1.218 0.000 -0.953) 1.547 5.456 ( 9.163 0.000 0.784) 9.197 5.486 ( 7.342 0.000 0.126) 7.343 5.675 ( 0.019 0.000 -5.689) 5.689 5.701 ( -1.104 0.000 -5.881) 5.984 6.032 ( 1.119 0.000 4.841) 4.969 6.041 ( 1.397 0.000 4.285) 4.507 6.103 ( 5.630 0.000 1.693) 5.879 6.154 ( 5.390 0.000 0.806) 5.450 6.364 ( -1.746 0.000 1.766) 2.483 6.411 ( -1.095 0.000 1.108) 1.558 6.434 ( 3.598 0.000 0.152) 3.601 6.454 ( 3.721 0.000 -0.190) 3.726 6.619 ( -4.794 0.000 3.467) 5.916 6.671 ( -2.278 0.000 2.499) 3.382 6.679 ( -4.137 0.000 -0.634) 4.186 6.718 ( -4.764 0.000 -0.710) 4.816 6.789 ( -2.348 0.000 0.083) 2.349 6.841 ( -3.962 0.000 -0.732) 4.030 6.847 ( -3.442 0.000 2.677) 4.360 6.863 ( -2.563 0.000 1.920) 3.203 7.056 ( 0.639 0.000 -0.727) 0.968 7.073 ( -0.331 0.000 -3.315) 3.331 7.101 ( -1.266 0.000 -3.624) 3.839 7.101 ( 0.253 0.000 -2.791) 2.802 7.186 ( 2.298 0.000 0.587) 2.372 7.202 ( 1.938 0.000 -0.160) 1.944 7.210 ( 1.455 0.000 0.480) 1.532 7.226 ( 0.870 0.000 0.028) 0.871 7.690 ( 4.747 0.000 0.699) 4.798 7.769 ( 2.165 0.000 -0.940) 2.360 7.771 ( 0.627 0.000 -0.352) 0.719 7.771 ( 2.699 0.000 -0.247) 2.711 ======================= Grid point 31 (15/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -9.770 0.000 2.012) 9.975 1.416 ( 9.770 0.000 2.012) 9.975 1.485 ( -6.664 0.000 5.375) 8.562 1.485 ( 6.664 0.000 5.375) 8.562 1.638 ( -4.066 0.000 2.943) 5.019 1.638 ( 4.066 0.000 2.943) 5.019 1.801 ( -2.871 0.000 3.281) 4.360 1.801 ( 2.871 0.000 3.281) 4.360 1.853 ( -2.684 0.000 8.326) 8.748 1.853 ( 2.684 0.000 8.326) 8.748 1.897 ( -5.867 0.000 3.404) 6.783 1.897 ( 5.867 0.000 3.404) 6.783 1.984 ( -4.932 0.000 -2.388) 5.480 1.984 ( 4.932 0.000 -2.388) 5.480 2.100 ( -4.216 0.000 -2.533) 4.919 2.100 ( 4.216 0.000 -2.533) 4.919 2.129 ( -0.358 0.000 -1.345) 1.392 2.129 ( 0.358 0.000 -1.345) 1.392 2.233 ( -0.034 0.000 1.685) 1.686 2.233 ( 0.034 0.000 1.685) 1.686 2.287 ( -0.379 0.000 -2.634) 2.661 2.287 ( 0.379 0.000 -2.634) 2.661 2.301 ( -0.014 0.000 -1.053) 1.053 2.301 ( 0.014 0.000 -1.053) 1.053 2.346 ( -1.083 0.000 2.401) 2.634 2.346 ( 1.083 0.000 2.401) 2.634 2.426 ( -0.090 0.000 -0.314) 0.327 2.426 ( 0.090 0.000 -0.314) 0.327 2.635 ( -0.472 0.000 -0.369) 0.599 2.635 ( 0.472 0.000 -0.369) 0.599 2.668 ( -2.546 0.000 -1.388) 2.900 2.668 ( 2.546 0.000 -1.388) 2.900 2.758 ( -0.251 0.000 -2.205) 2.219 2.758 ( 0.251 0.000 -2.205) 2.219 2.777 ( -0.242 0.000 1.176) 1.201 2.777 ( 0.242 0.000 1.176) 1.201 2.805 ( -1.080 0.000 0.380) 1.145 2.805 ( 1.080 0.000 0.380) 1.145 2.889 ( -0.022 0.000 -1.120) 1.121 2.889 ( 0.022 0.000 -1.120) 1.121 2.921 ( -4.958 0.000 -3.780) 6.235 2.921 ( 4.958 0.000 -3.780) 6.235 2.976 ( -0.753 0.000 1.191) 1.409 2.976 ( 0.753 0.000 1.191) 1.409 3.067 ( -0.916 0.000 -4.420) 4.514 3.067 ( 0.916 0.000 -4.420) 4.514 3.169 ( -0.138 0.000 -2.816) 2.820 3.169 ( 0.138 0.000 -2.816) 2.820 3.297 ( -1.021 0.000 2.808) 2.988 3.297 ( 1.021 0.000 2.808) 2.988 3.356 ( -0.077 0.000 -2.210) 2.211 3.356 ( 0.077 0.000 -2.210) 2.211 3.496 ( -11.314 0.000 0.598) 11.330 3.496 ( 11.314 0.000 0.598) 11.330 3.597 ( -0.361 0.000 2.009) 2.041 3.597 ( 0.361 0.000 2.009) 2.041 3.718 ( -0.256 0.000 -2.986) 2.997 3.718 ( 0.256 0.000 -2.986) 2.997 3.833 ( -6.283 0.000 1.091) 6.377 3.833 ( 6.283 0.000 1.091) 6.377 3.923 ( -3.203 0.000 1.358) 3.479 3.923 ( 3.203 0.000 1.358) 3.479 3.982 ( -0.863 0.000 -1.742) 1.945 3.982 ( 0.863 0.000 -1.742) 1.945 3.996 ( -3.066 0.000 -5.664) 6.440 3.996 ( 3.066 0.000 -5.664) 6.440 4.286 ( -0.172 0.000 -1.218) 1.230 4.286 ( 0.172 0.000 -1.218) 1.230 4.396 ( -0.013 0.000 -0.329) 0.329 4.396 ( 0.013 0.000 -0.329) 0.329 4.522 ( -1.922 0.000 3.115) 3.660 4.522 ( 1.922 0.000 3.115) 3.660 4.544 ( -0.237 0.000 -2.537) 2.548 4.544 ( 0.237 0.000 -2.537) 2.548 4.691 ( -0.086 0.000 0.616) 0.622 4.691 ( 0.086 0.000 0.616) 0.622 4.771 ( -0.183 0.000 -0.229) 0.293 4.771 ( 0.183 0.000 -0.229) 0.293 4.838 ( -0.001 0.000 -1.679) 1.679 4.838 ( 0.001 0.000 -1.679) 1.679 4.856 ( -3.155 0.000 3.698) 4.860 4.856 ( 3.155 0.000 3.698) 4.860 4.892 ( -0.065 0.000 2.580) 2.580 4.892 ( 0.065 0.000 2.580) 2.580 5.186 ( -0.501 0.000 1.602) 1.679 5.186 ( 0.501 0.000 1.602) 1.679 5.264 ( -1.809 0.000 -0.547) 1.889 5.264 ( 1.809 0.000 -0.547) 1.889 5.614 ( -6.412 0.000 -1.659) 6.623 5.614 ( 6.412 0.000 -1.659) 6.623 5.622 ( -6.693 0.000 -1.891) 6.955 5.622 ( 6.693 0.000 -1.891) 6.955 6.076 ( -4.059 0.000 1.603) 4.364 6.076 ( 4.059 0.000 1.603) 4.364 6.103 ( -5.308 0.000 0.990) 5.400 6.103 ( 5.308 0.000 0.990) 5.400 6.470 ( -8.616 0.000 3.177) 9.183 6.470 ( 8.616 0.000 3.177) 9.183 6.526 ( -5.776 0.000 1.286) 5.917 6.526 ( 5.776 0.000 1.286) 5.917 6.569 ( -3.315 0.000 1.053) 3.478 6.569 ( 3.315 0.000 1.053) 3.478 6.587 ( -7.772 0.000 0.342) 7.779 6.587 ( 7.772 0.000 0.342) 7.779 6.794 ( -1.951 0.000 1.071) 2.226 6.794 ( 1.951 0.000 1.071) 2.226 6.827 ( -0.969 0.000 0.600) 1.140 6.827 ( 0.969 0.000 0.600) 1.140 7.065 ( -0.110 0.000 -1.602) 1.605 7.065 ( 0.110 0.000 -1.602) 1.605 7.097 ( -0.226 0.000 -3.552) 3.560 7.097 ( 0.226 0.000 -3.552) 3.560 7.222 ( -0.315 0.000 -0.122) 0.338 7.222 ( 0.315 0.000 -0.122) 0.338 7.225 ( -0.129 0.000 0.103) 0.165 7.225 ( 0.129 0.000 0.103) 0.165 7.754 ( -1.992 0.000 0.299) 2.014 7.754 ( 1.992 0.000 0.299) 2.014 7.798 ( -0.008 0.000 -0.747) 0.747 7.798 ( 0.008 0.000 -0.747) 0.747 ======================= Grid point 36 (16/30) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 10.595 18.864) 21.636 0.654 ( 0.000 15.419 12.253) 19.695 0.863 ( 0.000 3.251 14.846) 15.197 0.951 ( 0.000 3.119 26.933) 27.113 0.972 ( 0.000 -6.810 24.773) 25.692 1.265 ( 0.000 -13.780 1.599) 13.872 1.493 ( 0.000 4.557 -14.289) 14.999 1.605 ( 0.000 -4.811 -11.153) 12.146 1.736 ( 0.000 4.744 -9.358) 10.492 1.867 ( 0.000 -6.358 -9.070) 11.077 1.890 ( 0.000 3.229 3.259) 4.587 1.969 ( 0.000 -2.695 5.376) 6.014 1.983 ( 0.000 -1.398 1.709) 2.208 1.987 ( 0.000 -1.011 4.098) 4.221 2.057 ( 0.000 1.211 6.291) 6.407 2.093 ( 0.000 -2.109 7.592) 7.879 2.170 ( 0.000 2.137 2.520) 3.304 2.173 ( 0.000 1.797 1.300) 2.218 2.246 ( 0.000 0.982 -4.230) 4.343 2.252 ( 0.000 0.086 -3.950) 3.951 2.367 ( 0.000 1.111 -0.215) 1.132 2.385 ( 0.000 0.588 -2.162) 2.241 2.489 ( 0.000 -1.120 -2.266) 2.528 2.506 ( 0.000 -1.891 1.780) 2.597 2.542 ( 0.000 -0.904 3.646) 3.757 2.549 ( 0.000 -2.041 1.204) 2.369 2.615 ( 0.000 1.284 -0.481) 1.371 2.641 ( 0.000 -0.616 1.856) 1.955 2.667 ( 0.000 1.987 -4.009) 4.474 2.673 ( 0.000 1.192 -5.488) 5.616 2.728 ( 0.000 1.073 1.418) 1.779 2.751 ( 0.000 3.888 -1.925) 4.339 2.772 ( 0.000 -2.952 -1.992) 3.561 2.808 ( 0.000 1.294 -2.772) 3.059 2.813 ( 0.000 -0.379 -5.164) 5.178 2.833 ( 0.000 -0.290 -2.358) 2.376 2.849 ( 0.000 -0.616 -1.296) 1.435 2.888 ( 0.000 -2.806 -1.835) 3.352 2.900 ( 0.000 -0.915 1.094) 1.426 2.915 ( 0.000 0.514 1.628) 1.707 2.969 ( 0.000 -0.177 2.883) 2.889 2.969 ( 0.000 -0.302 2.261) 2.281 2.994 ( 0.000 -0.348 3.034) 3.053 3.019 ( 0.000 -1.707 0.219) 1.721 3.107 ( 0.000 2.507 0.126) 2.511 3.172 ( 0.000 -1.721 -1.317) 2.167 3.179 ( 0.000 0.121 -10.660) 10.661 3.196 ( 0.000 1.598 -10.541) 10.661 3.218 ( 0.000 3.207 1.411) 3.504 3.306 ( 0.000 -1.946 0.763) 2.090 3.330 ( 0.000 1.799 -8.258) 8.452 3.380 ( 0.000 -1.410 -9.510) 9.614 3.413 ( 0.000 2.494 -5.853) 6.362 3.450 ( 0.000 0.194 -6.683) 6.686 3.571 ( 0.000 3.301 -0.946) 3.434 3.607 ( 0.000 0.571 -4.138) 4.177 3.649 ( 0.000 -1.252 -2.252) 2.577 3.655 ( 0.000 -1.692 1.410) 2.203 3.687 ( 0.000 -1.243 4.373) 4.546 3.693 ( 0.000 -1.991 3.805) 4.295 3.811 ( 0.000 4.823 2.819) 5.586 3.922 ( 0.000 -4.517 1.362) 4.718 4.056 ( 0.000 4.540 -2.470) 5.168 4.115 ( 0.000 -1.719 -3.878) 4.242 4.144 ( 0.000 0.235 -1.715) 1.731 4.149 ( 0.000 -0.170 -0.660) 0.682 4.220 ( 0.000 3.494 2.411) 4.244 4.309 ( 0.000 -3.878 3.160) 5.003 4.452 ( 0.000 6.426 1.639) 6.631 4.476 ( 0.000 2.828 0.297) 2.843 4.526 ( 0.000 -1.542 2.085) 2.593 4.552 ( 0.000 0.007 1.394) 1.394 4.677 ( 0.000 -1.155 0.606) 1.304 4.700 ( 0.000 -1.366 1.103) 1.756 4.719 ( 0.000 0.068 -0.423) 0.429 4.731 ( 0.000 -1.106 0.933) 1.447 4.750 ( 0.000 0.163 1.668) 1.676 4.787 ( 0.000 -1.168 -0.853) 1.447 4.823 ( 0.000 -0.431 1.065) 1.149 4.826 ( 0.000 -2.360 0.673) 2.454 4.981 ( 0.000 0.263 -1.040) 1.073 4.983 ( 0.000 -0.110 -0.915) 0.921 5.024 ( 0.000 1.803 5.183) 5.488 5.036 ( 0.000 2.557 1.012) 2.751 5.122 ( 0.000 -1.939 2.618) 3.258 5.132 ( 0.000 -1.446 -3.004) 3.334 5.165 ( 0.000 2.913 -1.290) 3.186 5.220 ( 0.000 -1.545 -1.680) 2.283 5.266 ( 0.000 1.245 0.243) 1.268 5.294 ( 0.000 -1.041 0.761) 1.289 5.448 ( 0.000 1.101 -2.915) 3.116 5.473 ( 0.000 -1.018 -1.778) 2.049 5.567 ( 0.000 0.355 6.847) 6.856 5.585 ( 0.000 -1.356 7.933) 8.048 6.016 ( 0.000 1.425 -3.775) 4.035 6.051 ( 0.000 -1.421 -3.909) 4.159 6.538 ( 0.000 0.345 1.410) 1.451 6.546 ( 0.000 -0.347 1.409) 1.451 6.588 ( 0.000 0.534 -0.106) 0.545 6.601 ( 0.000 -0.550 -0.191) 0.583 6.701 ( 0.000 2.383 2.543) 3.485 6.758 ( 0.000 -2.254 1.749) 2.853 6.792 ( 0.000 0.564 0.740) 0.931 6.805 ( 0.000 -0.397 0.873) 0.959 6.823 ( 0.000 0.711 1.536) 1.692 6.836 ( 0.000 -0.207 -0.292) 0.358 6.888 ( 0.000 0.251 1.957) 1.973 6.910 ( 0.000 -2.010 2.369) 3.107 6.973 ( 0.000 1.009 -0.493) 1.123 6.999 ( 0.000 -1.034 -0.120) 1.040 7.066 ( 0.000 1.181 2.347) 2.627 7.110 ( 0.000 -2.768 2.126) 3.490 7.192 ( 0.000 0.263 -0.744) 0.789 7.192 ( 0.000 0.115 -0.283) 0.305 7.273 ( 0.000 0.145 -1.248) 1.257 7.291 ( 0.000 -1.734 -1.135) 2.072 7.444 ( 0.000 0.869 0.708) 1.120 7.482 ( 0.000 -3.034 4.592) 5.504 7.667 ( 0.000 2.766 -0.986) 2.936 7.730 ( 0.000 -2.457 -0.807) 2.586 ======================= Grid point 37 (17/30) ======================= q-point: ( 0.12 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 7.219 16.528 7.367) 19.483 0.807 ( 14.895 6.011 17.532) 23.777 0.962 ( 11.462 -4.139 14.124) 18.655 1.098 ( 4.559 -13.804 6.278) 15.835 1.228 ( 26.777 6.737 20.087) 34.145 1.376 ( 15.743 -4.226 12.441) 20.506 1.526 ( 3.894 3.397 -13.250) 14.222 1.617 ( 1.185 -4.024 -10.057) 10.897 1.728 ( -0.321 4.096 -7.619) 8.656 1.834 ( -1.869 -4.330 -8.531) 9.747 1.900 ( -0.191 1.952 3.277) 3.819 1.927 ( -2.775 0.107 1.257) 3.049 1.946 ( -2.144 -1.605 3.123) 4.114 1.968 ( -1.414 -2.710 2.653) 4.048 2.073 ( 0.520 1.567 6.201) 6.417 2.106 ( 0.653 -1.376 4.955) 5.184 2.147 ( -2.249 2.918 0.281) 3.695 2.192 ( -0.740 0.163 -0.565) 0.945 2.247 ( 0.191 2.346 -0.396) 2.387 2.278 ( 4.212 -0.233 -0.584) 4.259 2.332 ( -3.015 0.789 0.933) 3.253 2.382 ( -3.433 -2.676 -0.715) 4.411 2.425 ( -3.939 0.963 0.880) 4.150 2.442 ( -5.948 0.618 -0.084) 5.981 2.465 ( -4.204 -0.333 3.906) 5.748 2.502 ( -4.636 -2.990 1.897) 5.833 2.574 ( -4.983 0.804 -0.339) 5.059 2.600 ( -3.561 -1.417 0.734) 3.902 2.650 ( -0.900 0.979 2.739) 3.045 2.674 ( -0.843 0.229 -0.688) 1.112 2.719 ( -4.169 0.364 -0.104) 4.186 2.735 ( -0.988 0.250 -0.912) 1.368 2.770 ( 0.855 1.935 -2.204) 3.055 2.789 ( -2.603 -0.659 -3.659) 4.539 2.804 ( -3.368 -0.609 -1.116) 3.600 2.827 ( 0.769 -1.391 0.041) 1.590 2.871 ( -1.677 0.390 -2.299) 2.872 2.881 ( 2.461 0.211 -2.109) 3.247 2.906 ( 0.712 0.200 0.778) 1.074 2.921 ( -0.151 -0.001 0.489) 0.511 2.952 ( -2.696 -0.757 -0.194) 2.807 2.981 ( -1.542 -2.795 -0.296) 3.206 3.021 ( 4.174 -0.136 -2.532) 4.883 3.026 ( 4.047 -0.320 -0.999) 4.181 3.144 ( -1.345 3.169 -6.844) 7.661 3.158 ( 0.892 1.935 -0.707) 2.245 3.180 ( -0.942 -0.626 -8.721) 8.794 3.205 ( -1.261 2.417 -0.525) 2.776 3.224 ( 3.678 0.217 -1.967) 4.177 3.282 ( -2.669 -0.684 -6.929) 7.457 3.306 ( -5.252 0.074 -4.728) 7.067 3.330 ( 1.137 -1.717 -1.750) 2.702 3.414 ( 0.656 3.024 -4.379) 5.362 3.463 ( 0.353 -1.021 -6.273) 6.366 3.529 ( -2.185 0.758 -5.847) 6.288 3.540 ( -2.180 -0.011 -3.759) 4.345 3.622 ( -3.967 0.221 -1.313) 4.185 3.630 ( -1.941 -0.586 -0.940) 2.234 3.718 ( 2.305 0.754 3.369) 4.152 3.755 ( 4.766 -2.608 3.988) 6.740 3.828 ( 2.789 2.722 3.842) 5.472 3.925 ( 0.350 -5.117 1.303) 5.292 4.034 ( -1.383 2.517 -1.838) 3.410 4.073 ( -1.634 -1.303 -1.841) 2.785 4.167 ( 2.521 3.107 3.629) 5.401 4.217 ( 4.058 -1.029 -0.390) 4.204 4.272 ( 4.013 0.747 1.409) 4.318 4.312 ( 0.145 -3.051 3.651) 4.760 4.427 ( -2.655 5.239 1.847) 6.157 4.489 ( -2.501 0.399 -0.071) 2.533 4.508 ( 0.610 -0.020 0.110) 0.620 4.525 ( -2.301 0.146 1.504) 2.753 4.652 ( -1.842 0.608 1.803) 2.648 4.678 ( -2.806 0.811 0.799) 3.028 4.694 ( -3.674 -0.159 -0.145) 3.680 4.710 ( 0.833 -1.189 -0.338) 1.491 4.738 ( 0.243 0.201 0.568) 0.650 4.774 ( 0.483 -3.418 0.617) 3.507 4.824 ( -0.603 -0.324 1.138) 1.328 4.836 ( -1.733 -0.896 2.140) 2.896 4.885 ( -5.769 2.413 -0.499) 6.274 4.944 ( -4.774 -2.233 -1.177) 5.401 5.004 ( -1.947 3.102 1.451) 3.939 5.061 ( -2.112 -1.963 0.870) 3.012 5.141 ( 6.102 2.390 1.556) 6.736 5.180 ( 1.363 3.418 -0.634) 3.734 5.204 ( 5.033 -2.733 0.651) 5.764 5.235 ( 0.109 -0.336 -0.255) 0.436 5.257 ( 0.580 -0.189 -0.199) 0.641 5.285 ( -0.563 -1.571 1.821) 2.470 5.522 ( 6.656 1.338 -3.838) 7.799 5.554 ( 6.769 -1.334 -3.079) 7.555 5.660 ( 9.767 0.602 5.415) 11.184 5.675 ( 10.339 -0.622 5.001) 11.502 5.994 ( -1.443 0.981 -2.199) 2.807 6.018 ( -2.383 -0.916 -2.559) 3.615 6.579 ( 3.531 0.182 1.632) 3.894 6.584 ( 3.345 -0.217 1.443) 3.650 6.623 ( -7.260 0.760 1.253) 7.407 6.633 ( -7.895 0.371 1.006) 7.967 6.635 ( -6.594 0.164 1.282) 6.719 6.656 ( -0.880 -0.477 -0.385) 1.073 6.673 ( 2.596 0.565 -0.953) 2.822 6.705 ( -2.071 -1.737 -1.243) 2.975 6.896 ( 0.669 0.557 2.695) 2.832 6.913 ( -0.173 -0.845 2.363) 2.515 6.944 ( 4.284 0.781 -0.137) 4.357 6.965 ( 4.023 -0.800 -0.541) 4.137 6.984 ( 1.857 1.060 0.156) 2.144 7.011 ( 1.228 -1.066 0.352) 1.663 7.067 ( 0.551 1.441 1.210) 1.960 7.105 ( 0.530 -1.641 1.491) 2.279 7.170 ( -1.099 0.674 0.647) 1.443 7.184 ( -1.328 -0.517 -0.045) 1.426 7.236 ( -3.277 0.747 -1.835) 3.830 7.262 ( -3.315 -1.093 -3.510) 4.950 7.490 ( 4.753 1.461 1.390) 5.164 7.548 ( 5.846 -3.820 2.813) 7.529 7.680 ( 1.490 2.323 -1.014) 2.941 7.734 ( 0.485 -2.094 -0.833) 2.305 ======================= Grid point 38 (18/30) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 12.672 9.591 6.923) 17.335 1.111 ( 16.015 3.518 14.030) 21.580 1.142 ( 3.691 -8.872 4.158) 10.470 1.231 ( 15.028 -4.724 11.973) 19.787 1.606 ( 5.914 1.052 -11.440) 12.921 1.641 ( 2.876 -2.077 -8.720) 9.414 1.723 ( 4.383 2.561 0.459) 5.097 1.774 ( 16.096 -0.446 7.333) 17.693 1.814 ( 15.079 1.258 1.351) 15.192 1.844 ( 10.436 -1.077 -2.060) 10.692 1.873 ( 1.862 1.499 1.307) 2.725 1.899 ( -1.783 0.144 0.571) 1.878 1.922 ( 2.348 -0.248 3.409) 4.147 1.948 ( -1.296 -2.781 6.866) 7.521 2.073 ( 1.176 1.922 1.551) 2.736 2.088 ( -1.294 0.607 -0.160) 1.439 2.146 ( 0.049 1.962 -0.558) 2.040 2.167 ( -6.412 1.268 0.022) 6.536 2.190 ( -0.324 -0.369 -1.505) 1.583 2.226 ( -7.602 -2.412 1.650) 8.145 2.284 ( -5.448 0.895 3.148) 6.355 2.301 ( -4.601 -0.473 3.229) 5.641 2.370 ( -0.856 0.403 1.582) 1.843 2.390 ( -2.253 0.119 3.160) 3.883 2.416 ( 0.048 2.357 1.451) 2.768 2.433 ( -0.019 0.050 1.340) 1.341 2.491 ( -3.133 0.197 0.128) 3.142 2.508 ( -6.664 0.078 3.236) 7.409 2.561 ( -5.499 -2.025 2.150) 6.242 2.582 ( -6.520 -3.084 0.800) 7.257 2.689 ( -3.763 0.865 -0.602) 3.908 2.697 ( -1.300 -0.316 1.249) 1.831 2.738 ( -0.021 0.998 -0.535) 1.132 2.778 ( 1.605 -0.721 -3.608) 4.014 2.806 ( 1.267 -0.125 -1.598) 2.044 2.824 ( -0.997 -1.096 2.756) 3.128 2.838 ( -4.428 1.514 -1.344) 4.869 2.855 ( -0.839 1.830 -1.977) 2.822 2.879 ( -2.122 0.692 -1.143) 2.508 2.930 ( -2.729 -1.382 0.025) 3.060 2.945 ( -1.257 -1.156 0.207) 1.720 2.965 ( 2.440 -2.108 -2.511) 4.087 3.026 ( -3.337 2.004 -5.539) 6.770 3.072 ( -2.990 -0.361 -2.242) 3.754 3.100 ( 2.041 -0.423 -2.278) 3.087 3.109 ( -1.949 -1.127 -3.088) 3.822 3.145 ( -0.306 2.220 -3.390) 4.064 3.206 ( 0.193 -3.068 -5.637) 6.421 3.237 ( -2.647 0.981 -2.521) 3.785 3.264 ( -1.799 -0.247 -3.674) 4.098 3.330 ( 4.379 3.537 -1.770) 5.901 3.390 ( -2.200 0.323 -5.534) 5.964 3.407 ( -4.374 -0.631 -2.424) 5.040 3.426 ( 5.367 -2.986 -1.695) 6.372 3.503 ( 2.050 3.597 -3.336) 5.317 3.553 ( 2.225 0.014 -1.407) 2.633 3.608 ( 2.813 1.774 -3.363) 4.730 3.655 ( 4.074 -2.320 -2.412) 5.272 3.778 ( 4.733 2.880 -0.248) 5.546 3.817 ( 2.147 -0.981 0.906) 2.528 3.884 ( 0.986 -0.897 1.331) 1.883 3.930 ( 0.072 -4.807 0.144) 4.809 4.020 ( 0.059 1.207 -2.045) 2.375 4.059 ( -0.281 -1.480 1.396) 2.053 4.222 ( 1.997 2.293 5.805) 6.554 4.264 ( -0.866 -0.665 -0.215) 1.113 4.298 ( -2.488 -1.384 1.813) 3.375 4.303 ( -1.920 -0.762 -0.885) 2.247 4.340 ( -6.356 4.045 -0.260) 7.538 4.425 ( -1.761 -1.761 0.480) 2.536 4.468 ( -2.645 2.462 0.349) 3.630 4.512 ( 0.095 -1.402 1.048) 1.753 4.602 ( -2.847 2.389 0.055) 3.717 4.639 ( -1.246 -0.813 -0.618) 1.611 4.683 ( 2.805 2.674 4.397) 5.861 4.723 ( -0.240 0.098 -0.727) 0.772 4.755 ( 0.342 -0.296 0.958) 1.059 4.775 ( -1.636 0.127 0.703) 1.785 4.790 ( -2.319 -1.721 1.827) 3.418 4.792 ( 1.183 -3.271 1.366) 3.737 4.837 ( -1.137 0.316 0.150) 1.190 4.852 ( -3.074 -0.900 -0.419) 3.230 4.963 ( -2.261 2.216 1.905) 3.695 5.001 ( -3.622 -1.163 0.829) 3.893 5.201 ( 0.635 3.041 -0.594) 3.163 5.214 ( -0.055 0.882 -0.213) 0.908 5.245 ( 0.187 -0.116 0.242) 0.327 5.281 ( 0.878 -1.948 -0.795) 2.280 5.302 ( 7.477 0.977 2.466) 7.933 5.336 ( 6.565 -1.730 1.797) 7.023 5.639 ( 4.574 1.034 -6.242) 7.807 5.665 ( 3.844 -1.111 -5.989) 7.202 5.900 ( 13.794 0.781 3.023) 14.143 5.921 ( 14.004 -0.923 2.659) 14.284 5.998 ( 2.181 0.462 2.607) 3.430 6.008 ( 1.741 -0.333 2.277) 2.886 6.468 ( -6.480 0.280 0.851) 6.541 6.476 ( -6.375 -0.380 0.727) 6.428 6.499 ( -7.838 1.209 0.963) 7.989 6.527 ( -8.608 -1.087 0.742) 8.707 6.641 ( 2.207 0.260 2.281) 3.185 6.647 ( 2.657 -0.278 1.724) 3.179 6.718 ( 0.716 0.691 -1.893) 2.139 6.739 ( 0.778 -1.049 -2.181) 2.542 6.875 ( -3.637 0.525 0.929) 3.791 6.886 ( -2.081 -0.472 2.362) 3.183 6.934 ( -3.797 0.775 2.626) 4.681 6.946 ( -4.066 -0.090 0.006) 4.067 7.043 ( 1.962 0.468 -0.064) 2.018 7.060 ( 2.818 -0.922 -1.338) 3.253 7.086 ( 0.765 1.452 -2.581) 3.059 7.122 ( -0.292 -1.510 -2.052) 2.564 7.164 ( 0.707 0.482 0.559) 1.022 7.175 ( 0.691 -0.068 0.074) 0.699 7.188 ( -0.530 0.385 -0.429) 0.783 7.205 ( -1.072 -0.453 -1.094) 1.598 7.603 ( 6.357 1.957 1.114) 6.744 7.661 ( 5.591 -2.850 0.799) 6.326 7.721 ( 2.662 1.170 -1.032) 3.086 7.750 ( 1.164 -1.154 -0.723) 1.791 ======================= Grid point 39 (19/30) ======================= q-point: ( 0.38 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 15.564 3.316 5.536) 16.849 1.265 ( 9.754 -3.720 4.198) 11.251 1.397 ( 12.529 3.041 10.956) 16.919 1.467 ( 7.693 -2.507 7.523) 11.048 1.667 ( -0.949 -0.725 -4.828) 4.974 1.678 ( 2.122 -1.694 -4.419) 5.187 1.761 ( 1.107 3.282 0.435) 3.491 1.817 ( -4.391 2.369 5.513) 7.435 1.855 ( -0.266 -4.394 2.853) 5.246 1.865 ( -1.230 0.051 4.816) 4.971 1.882 ( -0.689 1.169 2.511) 2.855 1.952 ( 5.074 -3.339 -1.205) 6.193 1.981 ( -6.028 1.322 1.057) 6.261 2.008 ( -7.621 -1.183 0.693) 7.743 2.088 ( 1.512 1.101 1.333) 2.296 2.109 ( 0.956 1.568 -1.859) 2.613 2.162 ( 0.214 0.215 -1.730) 1.756 2.165 ( 3.314 0.064 -2.254) 4.009 2.175 ( -0.509 -1.495 1.769) 2.372 2.192 ( 5.734 -1.311 -0.171) 5.884 2.256 ( 1.163 2.059 2.001) 3.098 2.291 ( -2.648 0.637 0.950) 2.884 2.304 ( -1.626 -0.060 0.252) 1.646 2.346 ( 0.023 -1.914 2.259) 2.961 2.378 ( -0.703 1.833 -0.338) 1.992 2.408 ( -5.612 -1.429 -0.076) 5.792 2.420 ( -1.976 2.978 2.672) 4.463 2.472 ( 1.773 0.142 0.960) 2.022 2.536 ( 4.909 1.755 1.101) 5.328 2.575 ( 6.085 -0.846 -0.122) 6.144 2.647 ( -1.938 -0.091 0.243) 1.956 2.660 ( -1.321 -1.126 0.829) 1.923 2.743 ( -3.187 0.701 -1.294) 3.511 2.764 ( -3.077 -0.187 -0.894) 3.210 2.770 ( 1.535 0.475 0.043) 1.607 2.819 ( -0.501 -1.594 -2.071) 2.661 2.825 ( -0.662 -0.553 0.726) 1.127 2.829 ( 0.455 -0.283 -0.953) 1.093 2.849 ( -2.084 0.869 0.013) 2.258 2.895 ( -0.081 -2.532 0.777) 2.649 2.949 ( 1.805 2.307 -0.305) 2.945 2.981 ( -0.424 1.117 -1.913) 2.256 2.992 ( -1.191 0.055 -2.788) 3.032 3.017 ( -2.585 -0.793 -4.565) 5.305 3.074 ( -5.254 1.140 0.130) 5.378 3.115 ( -1.349 0.727 -4.837) 5.074 3.123 ( 0.085 -0.866 -3.259) 3.373 3.177 ( 1.196 -0.228 -3.706) 3.901 3.221 ( 0.263 -1.871 -1.971) 2.730 3.238 ( 1.377 -1.939 -0.271) 2.393 3.301 ( -1.184 1.947 -0.250) 2.292 3.366 ( 0.041 -3.047 -1.894) 3.588 3.448 ( 4.300 3.826 -1.650) 5.987 3.522 ( 3.831 -2.651 -0.098) 4.660 3.567 ( 4.175 3.304 1.170) 5.451 3.636 ( 4.906 -1.026 -0.455) 5.033 3.678 ( 3.903 1.984 -4.565) 6.325 3.730 ( 2.969 -2.096 0.656) 3.693 3.824 ( -2.096 0.194 -0.406) 2.143 3.829 ( -3.823 2.708 -0.586) 4.721 3.888 ( 1.783 -1.831 -2.709) 3.724 3.923 ( -1.275 -2.718 0.081) 3.003 3.987 ( -5.468 1.320 -1.887) 5.934 4.034 ( -3.524 -1.659 0.732) 3.963 4.103 ( -6.873 4.352 -1.424) 8.259 4.195 ( -3.345 4.647 -3.554) 6.739 4.228 ( -2.304 -5.220 -1.236) 5.839 4.282 ( 1.094 -2.668 -0.733) 2.975 4.340 ( 0.932 1.660 2.322) 3.003 4.412 ( 0.369 -1.052 2.308) 2.563 4.437 ( -0.951 0.357 -1.344) 1.684 4.502 ( -2.098 -2.686 0.718) 3.483 4.589 ( 1.319 4.055 0.770) 4.333 4.633 ( 0.723 0.616 -1.791) 2.027 4.701 ( -1.438 0.603 0.267) 1.582 4.726 ( -2.073 -0.102 0.943) 2.280 4.740 ( 1.761 -0.466 1.893) 2.627 4.763 ( -0.156 -1.043 1.065) 1.499 4.779 ( 0.336 0.358 0.562) 0.746 4.808 ( 0.240 -1.933 0.132) 1.953 4.833 ( 1.375 0.207 0.820) 1.614 4.848 ( 1.226 -1.415 2.404) 3.047 4.926 ( -1.522 0.919 2.594) 3.145 4.935 ( -3.074 0.028 2.099) 3.723 5.200 ( -0.475 1.579 -0.269) 1.671 5.219 ( 0.755 0.044 -0.133) 0.768 5.239 ( -0.412 1.373 1.202) 1.871 5.282 ( -0.745 -1.588 -0.268) 1.775 5.462 ( 8.802 0.517 0.632) 8.839 5.477 ( 7.904 -0.701 0.310) 7.941 5.681 ( -0.247 0.519 -5.712) 5.741 5.694 ( -0.815 -0.525 -5.802) 5.883 6.033 ( 1.267 0.127 4.498) 4.675 6.037 ( 1.432 -0.256 4.249) 4.491 6.117 ( 5.521 1.089 1.645) 5.863 6.142 ( 5.445 -0.987 1.159) 5.654 6.374 ( -1.585 0.849 1.572) 2.389 6.397 ( -1.228 -1.024 1.243) 2.025 6.441 ( 3.545 0.465 0.036) 3.575 6.450 ( 3.619 -0.322 -0.109) 3.635 6.629 ( -4.460 0.851 3.022) 5.454 6.651 ( -3.674 -1.064 2.121) 4.374 6.694 ( -3.266 0.796 0.021) 3.362 6.711 ( -4.126 -0.595 -0.396) 4.187 6.799 ( -2.722 0.849 -0.140) 2.855 6.822 ( -3.064 -1.108 -0.308) 3.273 6.855 ( -3.892 0.388 2.421) 4.600 6.863 ( -3.272 -0.220 2.231) 3.966 7.065 ( 0.444 0.917 -1.817) 2.083 7.084 ( -0.154 0.220 -3.588) 3.598 7.093 ( 0.412 -0.351 -2.259) 2.323 7.100 ( -0.807 -0.220 -3.423) 3.524 7.190 ( 1.795 0.287 0.362) 1.853 7.197 ( 1.407 -0.326 0.009) 1.444 7.214 ( 1.822 0.277 0.484) 1.905 7.221 ( 1.220 -0.337 0.196) 1.281 7.707 ( 4.360 1.485 0.522) 4.635 7.748 ( 3.334 -1.805 0.020) 3.791 7.769 ( 1.797 -0.015 -0.798) 1.966 7.770 ( 0.875 -0.119 -0.418) 0.977 ======================= Grid point 40 (20/30) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 0.000 1.019 1.460) 1.780 1.450 ( 0.000 -1.669 2.950) 3.389 1.455 ( -0.000 2.248 3.441) 4.110 1.497 ( -0.000 -0.891 5.468) 5.540 1.658 ( 0.000 2.714 2.957) 4.014 1.677 ( -0.000 2.756 3.913) 4.786 1.742 ( 0.000 -2.828 4.398) 5.229 1.746 ( -0.000 -4.446 4.291) 6.179 1.846 ( 0.000 -0.654 2.089) 2.189 1.867 ( 0.000 1.788 6.450) 6.693 1.872 ( -0.000 -2.659 2.547) 3.682 1.897 ( -0.000 -0.912 5.573) 5.647 2.001 ( -0.000 3.589 1.464) 3.876 2.019 ( 0.000 1.390 -0.202) 1.405 2.072 ( -0.000 -2.408 -0.094) 2.409 2.076 ( 0.000 -3.340 -0.779) 3.430 2.126 ( 0.000 2.966 -3.896) 4.896 2.170 ( 0.000 2.254 -1.939) 2.973 2.216 ( -0.000 -2.448 -5.933) 6.418 2.227 ( 0.000 -2.843 -2.822) 4.006 2.253 ( -0.000 1.235 1.229) 1.742 2.307 ( -0.000 2.024 4.024) 4.505 2.309 ( 0.000 -0.099 1.662) 1.665 2.320 ( 0.000 0.824 -2.911) 3.025 2.339 ( -0.000 -0.015 1.873) 1.873 2.395 ( 0.000 -2.693 -0.839) 2.821 2.425 ( -0.000 6.672 2.255) 7.043 2.501 ( 0.000 2.695 0.699) 2.784 2.585 ( 0.000 -1.715 -2.389) 2.941 2.625 ( -0.000 -6.779 -0.849) 6.832 2.638 ( 0.000 0.212 0.121) 0.244 2.664 ( 0.000 -0.935 -1.948) 2.161 2.695 ( 0.000 0.745 -0.685) 1.012 2.726 ( -0.000 -1.874 -1.635) 2.487 2.786 ( 0.000 1.562 1.546) 2.198 2.791 ( 0.000 1.669 0.761) 1.834 2.831 ( 0.000 0.797 2.159) 2.301 2.836 ( 0.000 1.154 -0.080) 1.156 2.870 ( 0.000 -1.881 -2.106) 2.824 2.888 ( 0.000 -2.762 -3.494) 4.454 2.916 ( 0.000 2.252 -2.158) 3.119 2.933 ( 0.000 1.782 -1.998) 2.677 2.968 ( 0.000 -1.884 1.001) 2.133 2.982 ( -0.000 -2.815 -1.027) 2.996 3.084 ( 0.000 4.146 -4.119) 5.844 3.120 ( -0.000 3.901 -3.927) 5.535 3.132 ( 0.000 -0.727 -4.270) 4.331 3.204 ( 0.000 -2.203 -4.763) 5.248 3.229 ( 0.000 -0.978 0.983) 1.387 3.289 ( 0.000 -4.108 -1.648) 4.426 3.307 ( 0.000 2.283 3.435) 4.125 3.375 ( -0.000 -2.826 1.466) 3.184 3.530 ( 0.000 5.755 0.237) 5.760 3.594 ( 0.000 2.691 -0.716) 2.785 3.607 ( -0.000 -0.616 1.229) 1.375 3.621 ( 0.000 2.540 2.563) 3.609 3.705 ( 0.000 0.614 -2.748) 2.816 3.724 ( 0.000 1.278 -1.679) 2.110 3.782 ( 0.000 -2.991 -1.190) 3.219 3.807 ( -0.000 -5.482 -1.102) 5.592 3.860 ( 0.000 -1.137 -1.638) 1.994 3.895 ( 0.000 -4.011 -0.703) 4.072 3.925 ( 0.000 2.079 2.267) 3.076 3.967 ( 0.000 -0.750 3.570) 3.648 4.105 ( 0.000 6.355 -5.098) 8.147 4.136 ( -0.000 7.350 -5.127) 8.961 4.234 ( -0.000 -4.149 -3.569) 5.473 4.296 ( 0.000 -6.319 -3.363) 7.158 4.344 ( 0.000 3.161 -0.603) 3.218 4.419 ( 0.000 1.365 2.425) 2.782 4.427 ( 0.000 -4.406 -1.347) 4.607 4.470 ( 0.000 -2.300 2.352) 3.290 4.614 ( 0.000 4.683 2.300) 5.217 4.646 ( 0.000 3.258 -3.001) 4.429 4.680 ( 0.000 -0.276 -0.235) 0.363 4.697 ( 0.000 -1.227 -0.295) 1.262 4.752 ( 0.000 -0.877 -0.170) 0.893 4.768 ( 0.000 -2.631 0.612) 2.701 4.782 ( 0.000 0.664 1.099) 1.284 4.811 ( 0.000 -1.676 0.752) 1.837 4.856 ( 0.000 -0.258 2.214) 2.229 4.865 ( 0.000 -0.957 2.402) 2.586 4.898 ( 0.000 1.463 2.991) 3.330 4.912 ( 0.000 0.226 2.924) 2.933 5.194 ( 0.000 1.654 -0.078) 1.656 5.232 ( -0.000 2.215 1.538) 2.696 5.236 ( 0.000 -1.735 -0.973) 1.990 5.266 ( 0.000 -0.705 0.533) 0.884 5.612 ( 0.000 0.019 -1.896) 1.897 5.616 ( 0.000 -0.274 -2.049) 2.067 5.619 ( -0.000 0.265 -1.463) 1.487 5.624 ( -0.000 -0.109 -1.540) 1.543 6.073 ( 0.000 0.337 0.909) 0.969 6.087 ( -0.000 -0.808 0.622) 1.020 6.093 ( 0.000 0.846 1.935) 2.112 6.107 ( 0.000 -0.270 1.614) 1.636 6.472 ( 0.000 0.806 2.287) 2.425 6.492 ( -0.000 1.177 3.217) 3.426 6.502 ( -0.000 -1.699 1.562) 2.307 6.516 ( 0.000 -0.827 2.189) 2.340 6.563 ( -0.000 0.396 0.124) 0.415 6.575 ( -0.000 -0.583 0.015) 0.583 6.590 ( 0.000 0.578 1.360) 1.478 6.594 ( 0.000 0.146 0.967) 0.978 6.797 ( 0.000 0.421 0.784) 0.889 6.806 ( -0.000 0.757 1.217) 1.434 6.811 ( 0.000 -0.817 0.531) 0.974 6.823 ( 0.000 -0.668 1.074) 1.265 7.067 ( 0.000 0.776 -2.756) 2.863 7.087 ( 0.000 -0.713 -3.587) 3.658 7.087 ( -0.000 0.955 -1.682) 1.934 7.099 ( 0.000 -0.149 -2.725) 2.729 7.211 ( 0.000 -0.266 -0.514) 0.579 7.213 ( 0.000 -0.450 -0.310) 0.547 7.232 ( 0.000 0.261 0.389) 0.468 7.233 ( 0.000 0.171 0.398) 0.433 7.760 ( 0.000 0.687 -0.082) 0.692 7.766 ( -0.000 0.890 0.203) 0.913 7.782 ( 0.000 -1.062 -0.620) 1.230 7.788 ( -0.000 -0.926 -0.307) 0.976 ======================= Grid point 54 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 0.000 19.543) 19.543 0.921 ( 0.000 0.000 21.075) 21.075 1.048 ( 0.000 0.000 -17.079) 17.079 1.264 ( 0.000 0.000 15.648) 15.648 1.359 ( 0.000 0.000 -20.395) 20.395 1.371 ( 0.000 0.000 -1.449) 1.449 1.427 ( 0.000 0.000 12.776) 12.776 1.608 ( 0.000 0.000 27.488) 27.488 1.634 ( 0.000 0.000 18.415) 18.415 1.667 ( 0.000 0.000 -17.195) 17.195 1.909 ( 0.000 0.000 -1.444) 1.444 2.041 ( 0.000 0.000 -4.018) 4.018 2.067 ( 0.000 0.000 1.785) 1.785 2.084 ( 0.000 0.000 2.008) 2.008 2.118 ( 0.000 0.000 -3.334) 3.334 2.121 ( 0.000 0.000 0.218) 0.218 2.145 ( 0.000 0.000 -1.001) 1.001 2.213 ( 0.000 0.000 -11.612) 11.612 2.214 ( 0.000 0.000 -5.292) 5.292 2.215 ( 0.000 0.000 -2.226) 2.226 2.366 ( 0.000 0.000 15.290) 15.290 2.386 ( 0.000 0.000 2.337) 2.337 2.417 ( 0.000 0.000 1.821) 1.821 2.450 ( 0.000 0.000 -3.576) 3.576 2.553 ( 0.000 0.000 -2.431) 2.431 2.579 ( 0.000 0.000 -1.044) 1.044 2.598 ( 0.000 0.000 -1.465) 1.465 2.619 ( 0.000 0.000 4.017) 4.017 2.646 ( 0.000 0.000 0.965) 0.965 2.663 ( 0.000 0.000 0.083) 0.083 2.673 ( 0.000 0.000 -2.804) 2.804 2.675 ( 0.000 0.000 -10.353) 10.353 2.707 ( 0.000 0.000 0.014) 0.014 2.734 ( 0.000 0.000 -4.281) 4.281 2.736 ( 0.000 0.000 -3.145) 3.145 2.762 ( 0.000 0.000 -9.179) 9.179 2.817 ( 0.000 0.000 -1.375) 1.375 2.823 ( 0.000 0.000 -0.715) 0.715 2.954 ( 0.000 0.000 3.049) 3.049 2.981 ( 0.000 0.000 1.678) 1.678 2.993 ( 0.000 0.000 6.302) 6.302 2.994 ( 0.000 0.000 -0.250) 0.250 3.014 ( 0.000 0.000 -1.097) 1.097 3.016 ( 0.000 0.000 0.864) 0.864 3.060 ( 0.000 0.000 -5.582) 5.582 3.093 ( 0.000 0.000 -3.216) 3.216 3.126 ( 0.000 0.000 1.150) 1.150 3.197 ( 0.000 0.000 -5.317) 5.317 3.203 ( 0.000 0.000 1.928) 1.928 3.252 ( 0.000 0.000 -4.124) 4.124 3.259 ( 0.000 0.000 10.279) 10.279 3.306 ( 0.000 0.000 -1.076) 1.076 3.343 ( 0.000 0.000 -3.496) 3.496 3.405 ( 0.000 0.000 4.444) 4.444 3.453 ( 0.000 0.000 -8.590) 8.590 3.503 ( 0.000 0.000 -5.420) 5.420 3.617 ( 0.000 0.000 1.215) 1.215 3.661 ( 0.000 0.000 -2.223) 2.223 3.795 ( 0.000 0.000 2.413) 2.413 3.802 ( 0.000 0.000 1.590) 1.590 3.807 ( 0.000 0.000 4.956) 4.956 3.904 ( 0.000 0.000 -4.792) 4.792 4.044 ( 0.000 0.000 5.131) 5.131 4.086 ( 0.000 0.000 -1.035) 1.035 4.098 ( 0.000 0.000 -2.062) 2.062 4.122 ( 0.000 0.000 -2.959) 2.959 4.251 ( 0.000 0.000 3.890) 3.890 4.327 ( 0.000 0.000 -4.227) 4.227 4.440 ( 0.000 0.000 3.696) 3.696 4.470 ( 0.000 0.000 1.316) 1.316 4.592 ( 0.000 0.000 2.970) 2.970 4.596 ( 0.000 0.000 2.331) 2.331 4.687 ( 0.000 0.000 -0.365) 0.365 4.720 ( 0.000 0.000 -3.568) 3.568 4.722 ( 0.000 0.000 0.122) 0.122 4.726 ( 0.000 0.000 0.286) 0.286 4.764 ( 0.000 0.000 -0.039) 0.039 4.764 ( 0.000 0.000 0.032) 0.032 4.872 ( 0.000 0.000 2.461) 2.461 4.913 ( 0.000 0.000 -1.215) 1.215 4.946 ( 0.000 0.000 0.103) 0.103 4.962 ( 0.000 0.000 -1.328) 1.328 4.993 ( 0.000 0.000 2.892) 2.892 5.063 ( 0.000 0.000 -3.531) 3.531 5.109 ( 0.000 0.000 3.522) 3.522 5.136 ( 0.000 0.000 0.252) 0.252 5.214 ( 0.000 0.000 1.300) 1.300 5.225 ( 0.000 0.000 -0.414) 0.414 5.263 ( 0.000 0.000 2.382) 2.382 5.345 ( 0.000 0.000 -5.393) 5.393 5.353 ( 0.000 0.000 4.080) 4.080 5.434 ( 0.000 0.000 -3.887) 3.887 5.720 ( 0.000 0.000 9.408) 9.408 5.778 ( 0.000 0.000 9.875) 9.875 5.888 ( 0.000 0.000 -7.829) 7.829 5.953 ( 0.000 0.000 -8.103) 8.103 6.564 ( 0.000 0.000 1.377) 1.377 6.579 ( 0.000 0.000 -0.332) 0.332 6.582 ( 0.000 0.000 1.532) 1.532 6.601 ( 0.000 0.000 -0.567) 0.567 6.723 ( 0.000 0.000 2.818) 2.818 6.776 ( 0.000 0.000 -2.798) 2.798 6.800 ( 0.000 0.000 0.784) 0.784 6.803 ( 0.000 0.000 0.551) 0.551 6.855 ( 0.000 0.000 2.169) 2.169 6.872 ( 0.000 0.000 3.560) 3.560 6.890 ( 0.000 0.000 -1.173) 1.173 6.929 ( 0.000 0.000 -2.274) 2.274 6.995 ( 0.000 0.000 3.488) 3.488 7.024 ( 0.000 0.000 1.758) 1.758 7.059 ( 0.000 0.000 -2.301) 2.301 7.096 ( 0.000 0.000 -5.411) 5.411 7.179 ( 0.000 0.000 0.850) 0.850 7.188 ( 0.000 0.000 -0.097) 0.097 7.250 ( 0.000 0.000 -0.550) 0.550 7.258 ( 0.000 0.000 -1.581) 1.581 7.470 ( 0.000 0.000 4.042) 4.042 7.557 ( 0.000 0.000 -4.409) 4.409 7.666 ( 0.000 0.000 4.214) 4.214 7.730 ( 0.000 0.000 -2.506) 2.506 ======================= Grid point 55 (22/30) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 10.615 0.000 17.930) 20.837 1.077 ( 13.893 0.000 16.736) 21.751 1.118 ( 7.351 0.000 -17.294) 18.792 1.289 ( 4.930 0.000 12.478) 13.416 1.328 ( -0.891 0.000 -2.814) 2.952 1.441 ( 5.375 0.000 -13.251) 14.300 1.501 ( 4.533 0.000 -0.696) 4.586 1.653 ( 0.534 0.000 -14.404) 14.414 1.715 ( 10.962 0.000 25.725) 27.963 1.754 ( 11.814 0.000 21.446) 24.485 1.936 ( -0.441 0.000 0.802) 0.915 1.956 ( -3.703 0.000 -0.733) 3.775 1.964 ( -5.282 0.000 0.598) 5.316 2.064 ( -1.983 0.000 -1.556) 2.521 2.105 ( 1.549 0.000 2.669) 3.086 2.154 ( -2.078 0.000 0.189) 2.086 2.183 ( -1.739 0.000 0.139) 1.744 2.211 ( 0.970 0.000 1.816) 2.059 2.257 ( 3.175 0.000 -3.574) 4.781 2.288 ( 5.822 0.000 -6.231) 8.527 2.346 ( -1.111 0.000 3.141) 3.332 2.385 ( 0.232 0.000 3.145) 3.154 2.401 ( -1.235 0.000 7.525) 7.626 2.438 ( -7.551 0.000 -3.227) 8.212 2.467 ( -0.377 0.000 -4.455) 4.471 2.533 ( -2.591 0.000 -1.193) 2.852 2.587 ( 0.991 0.000 -1.776) 2.034 2.588 ( -4.502 0.000 0.599) 4.542 2.616 ( 0.457 0.000 -3.621) 3.650 2.651 ( -0.791 0.000 -0.952) 1.238 2.658 ( -4.190 0.000 -8.750) 9.701 2.701 ( 1.778 0.000 1.689) 2.452 2.725 ( -0.036 0.000 0.554) 0.555 2.729 ( -2.390 0.000 -4.836) 5.395 2.758 ( -0.395 0.000 -2.987) 3.013 2.799 ( 1.539 0.000 0.868) 1.766 2.809 ( -1.145 0.000 -3.161) 3.362 2.877 ( 1.155 0.000 -3.424) 3.614 2.912 ( -2.169 0.000 3.669) 4.262 2.959 ( -2.628 0.000 2.463) 3.602 2.969 ( -1.712 0.000 0.072) 1.714 2.975 ( -0.921 0.000 0.507) 1.051 2.988 ( -1.398 0.000 -3.709) 3.964 3.024 ( 0.805 0.000 1.175) 1.424 3.031 ( -2.462 0.000 -5.315) 5.858 3.065 ( -2.185 0.000 0.816) 2.332 3.096 ( -3.231 0.000 -7.241) 7.929 3.123 ( -2.351 0.000 -3.523) 4.236 3.197 ( -3.157 0.000 7.265) 7.921 3.255 ( -1.027 0.000 0.238) 1.054 3.260 ( 2.320 0.000 1.730) 2.894 3.321 ( 0.625 0.000 -1.524) 1.647 3.380 ( 2.670 0.000 -4.276) 5.042 3.386 ( -4.186 0.000 -7.364) 8.471 3.401 ( 1.555 0.000 3.267) 3.618 3.473 ( -0.148 0.000 -3.672) 3.675 3.601 ( -2.888 0.000 0.331) 2.907 3.622 ( -3.005 0.000 -1.392) 3.312 3.770 ( 0.760 0.000 4.965) 5.023 3.846 ( 4.236 0.000 -1.089) 4.374 3.880 ( 2.984 0.000 3.231) 4.398 3.929 ( 1.132 0.000 -3.062) 3.265 4.008 ( -0.915 0.000 1.205) 1.513 4.049 ( -1.484 0.000 -3.027) 3.371 4.164 ( 5.452 0.000 3.235) 6.340 4.210 ( 5.278 0.000 -1.717) 5.550 4.326 ( 6.094 0.000 3.341) 6.950 4.392 ( 2.027 0.000 -2.096) 2.915 4.409 ( -1.697 0.000 2.236) 2.807 4.446 ( -3.298 0.000 0.071) 3.299 4.537 ( -4.691 0.000 2.134) 5.153 4.556 ( -4.806 0.000 0.732) 4.861 4.666 ( -5.435 0.000 -0.860) 5.502 4.667 ( -2.640 0.000 -0.639) 2.716 4.698 ( -0.141 0.000 1.833) 1.839 4.715 ( -1.135 0.000 0.580) 1.275 4.743 ( 1.323 0.000 0.535) 1.427 4.773 ( 0.940 0.000 -2.121) 2.319 4.869 ( -3.590 0.000 1.197) 3.784 4.888 ( -0.248 0.000 1.084) 1.112 4.904 ( -2.540 0.000 -0.345) 2.563 4.932 ( -1.790 0.000 -1.409) 2.278 4.984 ( -1.589 0.000 3.254) 3.621 5.049 ( -1.725 0.000 -3.031) 3.488 5.151 ( 0.876 0.000 1.188) 1.477 5.161 ( 3.111 0.000 0.839) 3.222 5.239 ( 0.950 0.000 0.286) 0.992 5.248 ( 1.765 0.000 -0.809) 1.942 5.275 ( 3.081 0.000 5.268) 6.103 5.390 ( 2.420 0.000 5.791) 6.276 5.398 ( 5.027 0.000 -6.727) 8.398 5.496 ( 4.621 0.000 -5.066) 6.857 5.785 ( 6.573 0.000 7.612) 10.057 5.803 ( 5.551 0.000 7.504) 9.334 5.912 ( 3.133 0.000 -5.459) 6.294 5.941 ( 0.550 0.000 -6.441) 6.465 6.610 ( 3.235 0.000 1.215) 3.456 6.621 ( 3.394 0.000 1.843) 3.863 6.626 ( 3.016 0.000 -0.597) 3.074 6.638 ( -6.036 0.000 0.462) 6.053 6.642 ( -8.091 0.000 0.568) 8.111 6.653 ( 3.658 0.000 -1.256) 3.868 6.682 ( -8.768 0.000 2.496) 9.116 6.714 ( -7.759 0.000 -0.729) 7.794 6.922 ( 3.337 0.000 1.078) 3.507 6.933 ( 3.349 0.000 0.461) 3.380 6.952 ( 3.376 0.000 1.096) 3.549 6.976 ( -1.122 0.000 1.944) 2.244 6.980 ( 1.795 0.000 -0.653) 1.910 7.033 ( -2.438 0.000 -2.999) 3.865 7.045 ( 1.543 0.000 1.432) 2.105 7.097 ( 0.106 0.000 -3.771) 3.772 7.174 ( -0.272 0.000 0.752) 0.799 7.186 ( -0.152 0.000 -0.576) 0.595 7.214 ( -3.786 0.000 -0.518) 3.822 7.216 ( -2.749 0.000 -0.523) 2.798 7.514 ( 4.299 0.000 3.537) 5.567 7.588 ( 3.089 0.000 -3.783) 4.884 7.679 ( 1.526 0.000 3.261) 3.601 7.732 ( 0.354 0.000 -2.180) 2.209 ======================= Grid point 56 (23/30) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 15.027 0.000 14.623) 20.968 1.298 ( 10.924 0.000 -10.749) 15.326 1.332 ( 1.738 0.000 4.654) 4.968 1.357 ( 13.361 0.000 6.323) 14.781 1.445 ( 9.272 0.000 1.757) 9.437 1.579 ( 8.225 0.000 -8.806) 12.050 1.582 ( 6.778 0.000 2.276) 7.150 1.719 ( 5.416 0.000 -8.115) 9.756 1.870 ( -0.986 0.000 -0.759) 1.244 1.879 ( 0.166 0.000 -0.968) 0.982 1.937 ( 5.528 0.000 4.319) 7.015 1.949 ( -0.505 0.000 1.256) 1.353 2.037 ( 13.876 0.000 10.853) 17.616 2.065 ( 1.400 0.000 2.286) 2.681 2.087 ( -3.265 0.000 3.668) 4.911 2.132 ( -3.060 0.000 3.864) 4.929 2.158 ( -0.647 0.000 4.734) 4.778 2.206 ( 3.794 0.000 8.611) 9.410 2.230 ( -3.512 0.000 0.393) 3.534 2.291 ( -5.685 0.000 -0.325) 5.694 2.329 ( -1.639 0.000 1.593) 2.286 2.350 ( -2.790 0.000 3.967) 4.850 2.361 ( -1.386 0.000 -3.598) 3.856 2.418 ( 0.297 0.000 3.715) 3.727 2.459 ( -8.340 0.000 1.445) 8.465 2.461 ( -0.662 0.000 8.733) 8.758 2.486 ( -5.401 0.000 -0.475) 5.422 2.558 ( -3.802 0.000 -0.088) 3.803 2.610 ( 2.460 0.000 -7.482) 7.876 2.626 ( -2.772 0.000 -0.833) 2.894 2.654 ( 2.070 0.000 -5.022) 5.431 2.673 ( -3.082 0.000 0.895) 3.209 2.684 ( -1.504 0.000 -2.898) 3.265 2.722 ( -3.212 0.000 -0.143) 3.216 2.729 ( 3.151 0.000 -0.365) 3.172 2.759 ( -4.632 0.000 -2.268) 5.158 2.797 ( -0.778 0.000 -7.443) 7.483 2.842 ( -3.116 0.000 1.453) 3.438 2.886 ( -6.206 0.000 -8.432) 10.470 2.898 ( 2.572 0.000 -4.923) 5.554 2.929 ( -3.127 0.000 1.906) 3.663 2.943 ( -1.682 0.000 -1.981) 2.599 2.954 ( 0.472 0.000 0.044) 0.474 2.992 ( -1.394 0.000 -2.930) 3.245 3.008 ( -3.274 0.000 -3.471) 4.772 3.038 ( 1.191 0.000 -5.780) 5.902 3.093 ( 1.258 0.000 -0.641) 1.412 3.118 ( -1.021 0.000 -2.656) 2.846 3.190 ( 1.289 0.000 4.360) 4.547 3.267 ( -2.841 0.000 -2.190) 3.587 3.291 ( 3.315 0.000 -0.699) 3.388 3.300 ( 3.159 0.000 0.436) 3.189 3.397 ( 2.182 0.000 1.052) 2.422 3.417 ( 1.835 0.000 0.252) 1.853 3.475 ( 1.687 0.000 -1.050) 1.987 3.482 ( 5.472 0.000 -3.383) 6.433 3.576 ( 0.961 0.000 1.148) 1.497 3.618 ( 3.520 0.000 -3.150) 4.724 3.808 ( 2.996 0.000 5.367) 6.147 3.910 ( 0.487 0.000 3.211) 3.248 3.911 ( 2.443 0.000 -4.679) 5.279 3.927 ( -0.953 0.000 0.961) 1.354 4.018 ( 0.794 0.000 -0.931) 1.224 4.033 ( -0.935 0.000 -2.347) 2.526 4.247 ( -11.562 0.000 1.024) 11.607 4.253 ( -0.495 0.000 2.146) 2.202 4.287 ( -8.011 0.000 -1.094) 8.086 4.300 ( 3.731 0.000 -1.517) 4.027 4.384 ( -4.389 0.000 1.464) 4.626 4.398 ( -3.438 0.000 0.174) 3.443 4.476 ( 0.743 0.000 2.068) 2.197 4.523 ( 2.070 0.000 -2.226) 3.040 4.592 ( -2.503 0.000 2.131) 3.287 4.632 ( -1.394 0.000 -1.571) 2.100 4.712 ( 0.097 0.000 0.713) 0.720 4.725 ( 1.676 0.000 0.721) 1.824 4.769 ( 1.138 0.000 0.518) 1.250 4.786 ( 0.626 0.000 -1.254) 1.402 4.833 ( -0.094 0.000 4.072) 4.073 4.834 ( -3.344 0.000 1.224) 3.561 4.852 ( -4.844 0.000 -0.489) 4.869 4.895 ( 0.400 0.000 -1.511) 1.563 4.969 ( -0.703 0.000 3.073) 3.152 5.010 ( -2.326 0.000 -0.964) 2.518 5.171 ( 1.354 0.000 1.255) 1.846 5.193 ( 0.998 0.000 -0.905) 1.347 5.255 ( 0.623 0.000 0.637) 0.891 5.275 ( 0.864 0.000 -1.465) 1.701 5.369 ( 5.935 0.000 5.485) 8.082 5.429 ( 2.747 0.000 5.868) 6.479 5.493 ( 4.502 0.000 -7.299) 8.576 5.555 ( 1.777 0.000 -6.999) 7.221 5.964 ( 11.369 0.000 3.915) 12.024 5.988 ( 11.687 0.000 2.730) 12.001 6.019 ( 7.320 0.000 -0.285) 7.325 6.019 ( 6.796 0.000 -1.372) 6.933 6.484 ( -7.069 0.000 0.834) 7.118 6.493 ( -7.729 0.000 0.030) 7.729 6.507 ( -7.995 0.000 1.678) 8.169 6.535 ( -8.992 0.000 -1.098) 9.058 6.679 ( 2.601 0.000 1.059) 2.809 6.687 ( 1.608 0.000 -0.399) 1.657 6.694 ( 3.165 0.000 2.502) 4.034 6.724 ( 2.282 0.000 -0.976) 2.482 6.893 ( -4.836 0.000 2.959) 5.669 6.937 ( -3.991 0.000 1.189) 4.164 6.948 ( -2.929 0.000 0.913) 3.068 6.965 ( -3.291 0.000 0.055) 3.291 6.996 ( 0.528 0.000 -2.950) 2.997 7.023 ( 2.054 0.000 -2.556) 3.279 7.057 ( -0.281 0.000 0.303) 0.413 7.081 ( -2.232 0.000 -3.007) 3.745 7.166 ( 0.112 0.000 0.469) 0.482 7.170 ( 0.527 0.000 0.044) 0.529 7.194 ( 1.005 0.000 0.342) 1.061 7.200 ( 1.077 0.000 -0.219) 1.099 7.614 ( 5.711 0.000 2.406) 6.197 7.664 ( 4.505 0.000 -2.619) 5.211 7.722 ( 2.677 0.000 1.317) 2.983 7.747 ( 1.171 0.000 -1.220) 1.691 ======================= Grid point 57 (24/30) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 12.426 0.000 8.987) 15.336 1.414 ( 7.113 0.000 6.803) 9.843 1.449 ( 3.546 0.000 -7.099) 7.936 1.543 ( 6.619 0.000 -2.239) 6.988 1.598 ( 6.804 0.000 3.038) 7.452 1.684 ( 2.171 0.000 -3.099) 3.783 1.785 ( 2.335 0.000 1.101) 2.581 1.792 ( 13.494 0.000 2.576) 13.738 1.917 ( -5.966 0.000 0.612) 5.997 1.932 ( 4.527 0.000 1.450) 4.753 1.940 ( 1.347 0.000 2.159) 2.545 1.987 ( -4.090 0.000 -1.260) 4.280 1.994 ( 1.170 0.000 0.480) 1.265 2.015 ( 3.517 0.000 -1.681) 3.898 2.099 ( -3.186 0.000 3.393) 4.654 2.143 ( 3.220 0.000 -0.101) 3.222 2.176 ( -2.026 0.000 3.722) 4.237 2.198 ( -1.070 0.000 2.784) 2.983 2.238 ( -6.688 0.000 4.501) 8.062 2.254 ( 2.216 0.000 2.360) 3.237 2.284 ( -3.510 0.000 1.264) 3.730 2.292 ( -0.856 0.000 1.427) 1.664 2.318 ( -1.867 0.000 1.891) 2.657 2.329 ( -4.483 0.000 2.271) 5.025 2.393 ( -0.029 0.000 2.172) 2.172 2.397 ( 0.822 0.000 1.061) 1.342 2.449 ( -3.110 0.000 2.922) 4.268 2.468 ( -9.612 0.000 0.021) 9.612 2.594 ( 4.128 0.000 4.223) 5.906 2.603 ( -2.095 0.000 -0.207) 2.105 2.624 ( -6.130 0.000 -1.423) 6.293 2.661 ( -1.978 0.000 -7.895) 8.139 2.708 ( -0.402 0.000 -3.204) 3.229 2.715 ( 2.839 0.000 -7.077) 7.625 2.745 ( 4.205 0.000 1.049) 4.334 2.753 ( 0.489 0.000 -2.614) 2.659 2.786 ( -1.504 0.000 -1.455) 2.093 2.800 ( -0.072 0.000 -4.315) 4.315 2.838 ( 0.437 0.000 1.646) 1.703 2.869 ( 0.121 0.000 -1.698) 1.702 2.899 ( -1.809 0.000 -2.551) 3.127 2.926 ( -1.729 0.000 1.710) 2.431 2.965 ( -0.062 0.000 0.920) 0.922 2.978 ( 1.430 0.000 -0.062) 1.432 3.036 ( 2.142 0.000 -5.977) 6.349 3.041 ( -1.318 0.000 -4.648) 4.831 3.079 ( -1.501 0.000 -0.379) 1.549 3.093 ( 0.422 0.000 -1.702) 1.754 3.234 ( 1.227 0.000 -0.224) 1.247 3.239 ( 5.134 0.000 -2.201) 5.586 3.355 ( 1.772 0.000 1.180) 2.129 3.359 ( 1.722 0.000 1.721) 2.435 3.420 ( 1.970 0.000 2.281) 3.014 3.481 ( 5.147 0.000 -5.186) 7.307 3.563 ( 4.718 0.000 0.517) 4.746 3.576 ( 4.782 0.000 -0.853) 4.858 3.636 ( 5.206 0.000 2.641) 5.838 3.704 ( 1.524 0.000 -4.184) 4.453 3.856 ( 1.032 0.000 5.579) 5.674 3.891 ( -3.149 0.000 2.367) 3.939 3.921 ( 1.110 0.000 1.530) 1.890 3.943 ( 0.112 0.000 -1.821) 1.824 4.004 ( -11.234 0.000 -2.897) 11.602 4.004 ( -3.958 0.000 -1.263) 4.155 4.008 ( -1.715 0.000 -0.828) 1.904 4.010 ( -10.024 0.000 -3.617) 10.657 4.298 ( -1.364 0.000 0.493) 1.450 4.298 ( -2.568 0.000 0.101) 2.570 4.367 ( 1.643 0.000 -0.987) 1.917 4.367 ( 2.572 0.000 -1.283) 2.874 4.460 ( -3.799 0.000 3.157) 4.940 4.529 ( -2.568 0.000 -3.442) 4.294 4.577 ( 1.260 0.000 2.253) 2.581 4.603 ( -0.624 0.000 -0.232) 0.666 4.708 ( -0.536 0.000 1.208) 1.322 4.731 ( -1.134 0.000 -0.778) 1.375 4.770 ( -1.324 0.000 1.168) 1.766 4.777 ( -0.195 0.000 0.198) 0.278 4.795 ( -0.630 0.000 -0.959) 1.148 4.802 ( -0.217 0.000 -1.626) 1.641 4.875 ( 2.962 0.000 4.053) 5.020 4.912 ( 1.118 0.000 0.059) 1.119 4.952 ( -0.942 0.000 2.139) 2.338 4.966 ( -2.172 0.000 0.886) 2.346 5.196 ( 1.233 0.000 1.397) 1.863 5.215 ( 1.367 0.000 -0.417) 1.429 5.250 ( -1.034 0.000 1.266) 1.635 5.276 ( -0.843 0.000 -1.435) 1.664 5.490 ( 6.534 0.000 2.985) 7.183 5.510 ( 5.260 0.000 2.765) 5.942 5.568 ( 3.230 0.000 -5.220) 6.139 5.590 ( 1.903 0.000 -5.450) 5.773 6.105 ( 0.309 0.000 2.342) 2.362 6.111 ( 0.781 0.000 3.240) 3.332 6.125 ( 2.542 0.000 0.205) 2.550 6.153 ( 2.281 0.000 -1.157) 2.558 6.408 ( 1.806 0.000 2.423) 3.022 6.432 ( 1.520 0.000 0.988) 1.813 6.436 ( 3.563 0.000 -0.292) 3.575 6.447 ( 3.516 0.000 -0.678) 3.581 6.679 ( -3.045 0.000 0.626) 3.109 6.680 ( -3.919 0.000 1.667) 4.259 6.718 ( -3.655 0.000 0.551) 3.696 6.718 ( -2.678 0.000 1.402) 3.023 6.803 ( -2.686 0.000 2.456) 3.639 6.843 ( -3.358 0.000 1.645) 3.739 6.867 ( -4.039 0.000 -2.247) 4.622 6.880 ( -4.241 0.000 -0.478) 4.268 7.015 ( 0.982 0.000 -1.254) 1.593 7.036 ( 0.078 0.000 -1.931) 1.932 7.048 ( -0.976 0.000 -1.311) 1.634 7.051 ( -0.575 0.000 -1.526) 1.631 7.192 ( 1.848 0.000 0.215) 1.860 7.197 ( 1.705 0.000 -0.324) 1.735 7.216 ( 0.908 0.000 0.239) 0.939 7.222 ( 0.759 0.000 -0.364) 0.842 7.711 ( 4.147 0.000 1.456) 4.395 7.742 ( 3.340 0.000 -1.705) 3.750 7.768 ( 1.828 0.000 -0.115) 1.831 7.768 ( 0.743 0.000 -0.135) 0.755 ======================= Grid point 58 (25/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -3.086 0.000 0.499) 3.126 1.441 ( 3.086 0.000 0.499) 3.126 1.572 ( -5.342 0.000 3.461) 6.366 1.572 ( 5.342 0.000 3.461) 6.366 1.677 ( -2.084 0.000 0.970) 2.299 1.677 ( 2.084 0.000 0.970) 2.299 1.831 ( -3.278 0.000 -3.929) 5.117 1.831 ( 3.278 0.000 -3.929) 5.117 1.894 ( -6.040 0.000 4.321) 7.426 1.894 ( 6.040 0.000 4.321) 7.426 1.986 ( -0.504 0.000 -1.020) 1.137 1.986 ( 0.504 0.000 -1.020) 1.137 2.087 ( -9.382 0.000 10.292) 13.926 2.087 ( 9.382 0.000 10.292) 13.926 2.112 ( -0.001 0.000 0.358) 0.358 2.112 ( 0.001 0.000 0.358) 0.358 2.143 ( -1.460 0.000 4.905) 5.117 2.143 ( 1.460 0.000 4.905) 5.117 2.195 ( -3.595 0.000 -3.594) 5.083 2.195 ( 3.595 0.000 -3.594) 5.083 2.289 ( -0.080 0.000 0.938) 0.942 2.289 ( 0.080 0.000 0.938) 0.942 2.294 ( -0.836 0.000 4.661) 4.735 2.294 ( 0.836 0.000 4.661) 4.735 2.369 ( -0.466 0.000 -0.149) 0.489 2.369 ( 0.466 0.000 -0.149) 0.489 2.431 ( -0.054 0.000 -2.776) 2.777 2.431 ( 0.054 0.000 -2.776) 2.777 2.572 ( -3.620 0.000 -3.240) 4.858 2.572 ( 3.620 0.000 -3.240) 4.858 2.620 ( -2.602 0.000 -3.484) 4.348 2.620 ( 2.602 0.000 -3.484) 4.348 2.707 ( -2.403 0.000 -3.398) 4.162 2.707 ( 2.403 0.000 -3.398) 4.162 2.761 ( -0.616 0.000 -3.909) 3.957 2.761 ( 0.616 0.000 -3.909) 3.957 2.811 ( -2.373 0.000 1.551) 2.835 2.811 ( 2.373 0.000 1.551) 2.835 2.845 ( -3.329 0.000 -2.141) 3.958 2.845 ( 3.329 0.000 -2.141) 3.958 2.911 ( -1.943 0.000 2.712) 3.336 2.911 ( 1.943 0.000 2.712) 3.336 2.967 ( -3.186 0.000 -1.381) 3.473 2.967 ( 3.186 0.000 -1.381) 3.473 3.020 ( -0.527 0.000 -0.816) 0.972 3.020 ( 0.527 0.000 -0.816) 0.972 3.116 ( -0.444 0.000 -1.915) 1.966 3.116 ( 0.444 0.000 -1.915) 1.966 3.309 ( -0.807 0.000 -0.657) 1.040 3.309 ( 0.807 0.000 -0.657) 1.040 3.359 ( -0.009 0.000 1.193) 1.193 3.359 ( 0.009 0.000 1.193) 1.193 3.532 ( -10.711 0.000 2.348) 10.966 3.532 ( 10.711 0.000 2.348) 10.966 3.606 ( -1.455 0.000 -0.081) 1.457 3.606 ( 1.455 0.000 -0.081) 1.457 3.653 ( -3.362 0.000 -3.567) 4.901 3.653 ( 3.362 0.000 -3.567) 4.901 3.867 ( -0.254 0.000 -2.845) 2.856 3.867 ( 0.254 0.000 -2.845) 2.856 3.877 ( -0.392 0.000 3.377) 3.400 3.877 ( 0.392 0.000 3.377) 3.400 3.943 ( -0.378 0.000 -1.474) 1.521 3.943 ( 0.378 0.000 -1.474) 1.521 3.994 ( -0.001 0.000 0.321) 0.321 3.994 ( 0.001 0.000 0.321) 0.321 4.278 ( -0.027 0.000 0.044) 0.052 4.278 ( 0.027 0.000 0.044) 0.052 4.391 ( -0.176 0.000 -0.001) 0.176 4.391 ( 0.176 0.000 -0.001) 0.176 4.449 ( -2.871 0.000 -3.194) 4.295 4.449 ( 2.871 0.000 -3.194) 4.295 4.601 ( -0.093 0.000 1.697) 1.699 4.601 ( 0.094 0.000 1.697) 1.699 4.705 ( -0.356 0.000 0.734) 0.816 4.705 ( 0.356 0.000 0.734) 0.816 4.770 ( -0.163 0.000 0.326) 0.365 4.770 ( 0.163 0.000 0.326) 0.365 4.796 ( -0.093 0.000 -1.907) 1.909 4.796 ( 0.093 0.000 -1.907) 1.909 4.919 ( -0.737 0.000 1.757) 1.905 4.919 ( 0.737 0.000 1.757) 1.905 4.939 ( -0.008 0.000 1.862) 1.862 4.939 ( 0.008 0.000 1.862) 1.862 5.220 ( -0.489 0.000 1.697) 1.766 5.220 ( 0.489 0.000 1.697) 1.766 5.249 ( -0.811 0.000 -1.018) 1.301 5.249 ( 0.811 0.000 -1.018) 1.301 5.587 ( -2.189 0.000 -0.923) 2.375 5.587 ( 2.189 0.000 -0.923) 2.375 5.591 ( -2.361 0.000 -1.046) 2.582 5.591 ( 2.361 0.000 -1.046) 2.582 6.098 ( -0.842 0.000 0.595) 1.031 6.098 ( 0.842 0.000 0.595) 1.031 6.115 ( -1.490 0.000 0.230) 1.508 6.115 ( 1.490 0.000 0.230) 1.508 6.539 ( -7.549 0.000 3.120) 8.169 6.539 ( 7.549 0.000 3.120) 8.169 6.555 ( -0.645 0.000 1.136) 1.306 6.555 ( 0.645 0.000 1.136) 1.306 6.586 ( -1.593 0.000 0.551) 1.686 6.586 ( 1.593 0.000 0.551) 1.686 6.591 ( -7.173 0.000 -0.036) 7.173 6.591 ( 7.173 0.000 -0.036) 7.173 6.814 ( -1.881 0.000 0.717) 2.013 6.814 ( 1.881 0.000 0.717) 2.013 6.832 ( -0.724 0.000 -0.097) 0.730 6.832 ( 0.724 0.000 -0.097) 0.730 7.034 ( -0.509 0.000 -2.132) 2.192 7.034 ( 0.509 0.000 -2.132) 2.192 7.039 ( -0.006 0.000 -1.028) 1.028 7.039 ( 0.006 0.000 -1.028) 1.028 7.218 ( -0.012 0.000 -0.209) 0.210 7.218 ( 0.012 0.000 -0.209) 0.210 7.223 ( -0.032 0.000 -0.197) 0.199 7.223 ( 0.032 0.000 -0.197) 0.199 7.764 ( -1.315 0.000 0.724) 1.501 7.764 ( 1.315 0.000 0.724) 1.501 7.780 ( -0.461 0.000 -0.997) 1.098 7.780 ( 0.461 0.000 -0.997) 1.098 ======================= Grid point 63 (26/30) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 13.846 11.785) 18.183 1.003 ( 0.000 6.412 20.476) 21.456 1.088 ( 0.000 -1.638 -8.311) 8.471 1.172 ( 0.000 -7.013 15.822) 17.307 1.283 ( 0.000 -1.998 -3.368) 3.916 1.356 ( 0.000 -2.776 -11.175) 11.515 1.467 ( 0.000 4.237 -8.239) 9.264 1.590 ( 0.000 -5.483 -15.950) 16.867 1.608 ( 0.000 -0.327 27.065) 27.066 1.627 ( 0.000 -0.420 27.454) 27.457 1.952 ( 0.000 3.333 -0.777) 3.422 2.019 ( 0.000 -0.482 -0.217) 0.529 2.043 ( 0.000 -1.648 0.717) 1.798 2.043 ( 0.000 -4.068 -2.701) 4.883 2.146 ( 0.000 3.617 -0.771) 3.699 2.180 ( 0.000 1.360 0.806) 1.581 2.182 ( 0.000 1.579 -0.496) 1.655 2.189 ( 0.000 -0.948 -1.864) 2.091 2.206 ( 0.000 0.931 -6.316) 6.384 2.227 ( 0.000 0.086 -9.927) 9.928 2.354 ( 0.000 -0.749 7.903) 7.939 2.363 ( 0.000 -1.647 -0.795) 1.829 2.400 ( 0.000 -0.999 3.299) 3.447 2.407 ( 0.000 -2.358 0.240) 2.370 2.571 ( 0.000 0.338 -2.246) 2.271 2.581 ( 0.000 -0.903 -0.410) 0.992 2.594 ( 0.000 1.922 -1.767) 2.611 2.626 ( 0.000 -0.342 1.290) 1.335 2.649 ( 0.000 0.045 -3.515) 3.515 2.659 ( 0.000 -0.601 -3.486) 3.538 2.668 ( 0.000 0.838 -4.891) 4.962 2.680 ( 0.000 0.418 -1.049) 1.129 2.733 ( 0.000 0.806 -1.135) 1.392 2.737 ( 0.000 1.238 -0.804) 1.476 2.782 ( 0.000 0.929 -0.154) 0.942 2.785 ( 0.000 0.406 -2.225) 2.262 2.807 ( 0.000 0.623 -2.616) 2.689 2.826 ( 0.000 -0.131 -3.586) 3.588 2.940 ( 0.000 0.679 2.514) 2.604 2.963 ( 0.000 0.158 -0.836) 0.851 3.000 ( 0.000 -1.084 -1.064) 1.519 3.002 ( 0.000 1.227 2.409) 2.704 3.007 ( 0.000 -2.264 -0.855) 2.420 3.024 ( 0.000 0.309 -0.549) 0.630 3.034 ( 0.000 -0.409 -0.043) 0.412 3.049 ( 0.000 -2.560 0.110) 2.562 3.121 ( 0.000 0.176 -0.983) 0.998 3.157 ( 0.000 -2.168 -5.944) 6.327 3.208 ( 0.000 -0.033 1.135) 1.135 3.228 ( 0.000 -1.407 -2.793) 3.128 3.308 ( 0.000 3.073 6.125) 6.853 3.332 ( 0.000 1.523 -2.295) 2.754 3.349 ( 0.000 0.046 -3.735) 3.735 3.368 ( 0.000 -2.226 3.116) 3.829 3.480 ( 0.000 1.344 -6.686) 6.819 3.498 ( 0.000 -0.393 -5.941) 5.954 3.636 ( 0.000 1.565 1.438) 2.125 3.662 ( 0.000 -0.300 -0.765) 0.822 3.774 ( 0.000 -0.893 3.505) 3.617 3.777 ( 0.000 -1.210 3.046) 3.278 3.871 ( 0.000 4.126 3.371) 5.328 3.926 ( 0.000 0.343 -1.492) 1.531 4.044 ( 0.000 -0.234 0.545) 0.593 4.066 ( 0.000 -1.566 -1.578) 2.223 4.101 ( 0.000 0.463 -1.628) 1.692 4.114 ( 0.000 -0.633 -2.468) 2.548 4.274 ( 0.000 2.106 2.974) 3.644 4.319 ( 0.000 -1.310 -1.472) 1.970 4.487 ( 0.000 3.861 1.581) 4.172 4.496 ( 0.000 2.620 0.804) 2.741 4.566 ( 0.000 -2.702 1.688) 3.186 4.576 ( 0.000 -2.674 0.663) 2.755 4.691 ( 0.000 0.608 0.812) 1.014 4.710 ( 0.000 -0.808 -0.755) 1.106 4.718 ( 0.000 0.099 0.299) 0.315 4.723 ( 0.000 -0.254 -0.380) 0.457 4.770 ( 0.000 1.197 0.715) 1.394 4.780 ( 0.000 1.555 -0.280) 1.581 4.843 ( 0.000 -2.289 0.855) 2.444 4.844 ( 0.000 -3.696 0.835) 3.789 4.960 ( 0.000 0.479 -0.791) 0.924 4.963 ( 0.000 0.130 -0.983) 0.992 5.037 ( 0.000 2.175 0.418) 2.215 5.064 ( 0.000 -0.306 -2.163) 2.184 5.134 ( 0.000 1.996 3.295) 3.852 5.159 ( 0.000 1.747 -0.033) 1.747 5.186 ( 0.000 -2.119 2.133) 3.006 5.204 ( 0.000 -1.725 -0.393) 1.769 5.287 ( 0.000 1.913 2.807) 3.397 5.332 ( 0.000 -1.733 3.667) 4.056 5.370 ( 0.000 1.906 -4.965) 5.318 5.414 ( 0.000 -1.691 -4.235) 4.560 5.730 ( 0.000 0.905 9.538) 9.581 5.758 ( 0.000 -1.426 9.687) 9.791 5.906 ( 0.000 1.374 -7.597) 7.720 5.938 ( 0.000 -1.233 -7.908) 8.004 6.568 ( 0.000 0.368 1.410) 1.457 6.577 ( 0.000 -0.372 1.398) 1.447 6.585 ( 0.000 0.426 -0.292) 0.516 6.596 ( 0.000 -0.455 -0.496) 0.673 6.747 ( 0.000 1.833 2.367) 2.994 6.782 ( 0.000 -0.613 -0.142) 0.629 6.795 ( 0.000 0.097 -0.514) 0.523 6.800 ( 0.000 -0.006 0.100) 0.100 6.859 ( 0.000 0.248 2.054) 2.069 6.867 ( 0.000 -0.424 2.591) 2.625 6.893 ( 0.000 0.337 -1.105) 1.155 6.910 ( 0.000 -1.213 -1.661) 2.057 6.998 ( 0.000 0.356 3.076) 3.097 7.013 ( 0.000 -0.836 2.098) 2.258 7.066 ( 0.000 0.613 -2.625) 2.695 7.084 ( 0.000 -0.865 -4.060) 4.151 7.183 ( 0.000 0.276 0.155) 0.316 7.188 ( 0.000 -0.106 -0.197) 0.224 7.251 ( 0.000 0.167 -0.700) 0.720 7.256 ( 0.000 -0.164 -1.249) 1.260 7.497 ( 0.000 2.271 4.209) 4.782 7.551 ( 0.000 -1.597 0.257) 1.617 7.655 ( 0.000 0.584 1.045) 1.197 7.699 ( 0.000 -2.388 -2.441) 3.415 ======================= Grid point 64 (27/30) ======================= q-point: ( 0.12 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 6.374 10.876 12.529) 17.773 1.126 ( 8.409 -0.440 12.468) 15.045 1.131 ( 7.190 -0.104 -1.535) 7.353 1.226 ( 6.778 -3.928 8.384) 11.474 1.287 ( 1.862 1.011 -1.698) 2.715 1.405 ( 3.917 -5.225 -8.392) 10.634 1.499 ( 3.363 2.392 -12.080) 12.766 1.587 ( 2.267 -4.396 -13.064) 13.969 1.743 ( 12.792 2.063 24.964) 28.127 1.774 ( 12.263 0.223 22.393) 25.532 1.933 ( -4.900 -0.195 0.302) 4.913 1.941 ( -4.829 -0.846 -0.120) 4.904 1.999 ( -0.041 2.613 1.250) 2.896 2.051 ( 0.836 -1.382 0.285) 1.640 2.133 ( -1.725 1.761 0.115) 2.468 2.154 ( -2.775 -0.239 -0.716) 2.876 2.190 ( 0.740 0.740 1.802) 2.083 2.234 ( 1.361 -2.134 -1.341) 2.864 2.253 ( 2.897 3.393 -1.397) 4.675 2.299 ( 5.508 0.229 -0.838) 5.576 2.354 ( -1.454 0.522 0.460) 1.612 2.375 ( 1.377 -0.862 -0.682) 1.762 2.398 ( -1.238 -0.693 4.102) 4.340 2.407 ( 0.366 -0.965 0.324) 1.082 2.492 ( -4.241 0.873 -0.127) 4.332 2.506 ( -4.276 -0.544 -2.569) 5.018 2.553 ( -4.367 -1.090 1.258) 4.673 2.576 ( -2.107 -2.508 -1.594) 3.643 2.636 ( -0.503 0.308 -7.576) 7.599 2.652 ( -1.613 0.073 -9.939) 10.069 2.664 ( -0.376 2.630 -2.443) 3.610 2.706 ( 0.597 -1.197 0.382) 1.391 2.738 ( -0.018 1.790 0.575) 1.880 2.764 ( -1.369 1.700 2.409) 3.250 2.774 ( -1.697 -1.365 0.136) 2.182 2.793 ( -0.329 2.737 -4.265) 5.078 2.815 ( -0.851 -0.678 -2.022) 2.296 2.853 ( 1.047 -2.027 -0.885) 2.447 2.920 ( -0.854 0.642 0.894) 1.393 2.936 ( -2.667 -0.466 2.155) 3.461 2.954 ( -1.812 -1.683 1.067) 2.694 2.962 ( -3.945 -2.425 -1.927) 5.016 2.987 ( -0.641 1.621 -2.023) 2.670 3.001 ( -2.615 0.375 -1.444) 3.011 3.021 ( -0.514 -1.158 -0.256) 1.292 3.042 ( -0.856 -2.272 -2.835) 3.732 3.111 ( -1.748 2.240 -6.255) 6.871 3.141 ( -0.970 0.043 -4.213) 4.323 3.206 ( -1.874 0.957 2.954) 3.627 3.250 ( 1.166 -1.865 0.506) 2.257 3.286 ( 0.012 2.661 2.181) 3.441 3.334 ( -0.387 -0.440 -3.018) 3.074 3.358 ( 0.652 -0.046 1.003) 1.197 3.377 ( 1.210 -0.697 -2.366) 2.747 3.415 ( -2.589 1.317 -3.839) 4.814 3.455 ( -0.585 -1.564 -4.360) 4.669 3.609 ( -2.914 0.565 0.101) 2.970 3.620 ( -3.009 -0.296 -0.730) 3.110 3.797 ( 1.129 1.666 4.167) 4.628 3.828 ( 2.864 -1.242 2.214) 3.828 3.889 ( 1.696 1.480 2.494) 3.360 3.930 ( 0.016 -1.316 -0.960) 1.629 3.999 ( -1.024 1.589 -1.215) 2.247 4.058 ( 0.874 -1.781 -0.207) 1.994 4.172 ( 4.940 0.981 -1.499) 5.255 4.197 ( 5.364 -0.682 -1.097) 5.517 4.320 ( 2.733 0.692 3.110) 4.198 4.356 ( 1.647 -2.187 0.112) 2.740 4.463 ( -2.299 2.946 1.244) 3.938 4.486 ( -2.200 2.146 -0.021) 3.073 4.518 ( -4.080 -1.246 0.771) 4.335 4.544 ( -2.704 -1.067 0.384) 2.932 4.675 ( -3.286 0.646 -0.180) 3.353 4.679 ( -2.427 0.453 -0.433) 2.506 4.694 ( 0.224 0.398 0.794) 0.916 4.713 ( -0.969 -0.769 0.667) 1.406 4.755 ( 0.616 1.024 0.878) 1.482 4.781 ( -0.034 -0.204 -0.225) 0.305 4.841 ( 0.823 -1.182 0.491) 1.522 4.866 ( -1.125 -1.877 0.961) 2.390 4.885 ( -4.252 0.781 0.474) 4.349 4.918 ( -4.474 -1.486 -1.227) 4.871 5.022 ( -1.275 1.945 0.803) 2.460 5.048 ( -1.592 -0.391 -1.672) 2.341 5.176 ( 2.196 1.844 0.734) 2.960 5.183 ( 1.776 1.799 0.525) 2.582 5.220 ( 2.291 -1.651 0.409) 2.853 5.227 ( 1.682 -1.620 -0.333) 2.359 5.302 ( 2.419 2.188 5.391) 6.301 5.358 ( 2.348 -2.449 5.727) 6.657 5.423 ( 4.681 1.992 -6.251) 8.060 5.472 ( 4.501 -1.983 -5.468) 7.355 5.788 ( 6.417 0.277 7.425) 9.818 5.797 ( 5.949 -0.456 7.306) 9.433 5.921 ( 2.498 0.693 -5.474) 6.057 5.935 ( 1.234 -0.488 -6.032) 6.177 6.611 ( 3.314 0.122 1.199) 3.527 6.616 ( 3.261 -0.311 1.445) 3.580 6.633 ( 2.474 0.456 -0.612) 2.589 6.641 ( -0.718 0.031 -0.171) 0.738 6.650 ( -3.180 0.304 0.209) 3.201 6.658 ( -7.979 0.422 0.779) 8.028 6.677 ( -7.332 0.145 1.436) 7.472 6.700 ( -7.640 -1.125 -0.186) 7.725 6.929 ( 3.341 0.525 0.864) 3.491 6.937 ( 3.150 0.020 0.409) 3.176 6.956 ( 2.884 0.272 0.938) 3.045 6.965 ( 1.390 -0.578 0.791) 1.701 6.989 ( 0.545 0.926 1.082) 1.525 7.018 ( 0.588 -1.309 0.381) 1.485 7.055 ( -0.925 0.984 -2.202) 2.583 7.083 ( -0.236 -1.191 -3.500) 3.704 7.175 ( -0.494 0.251 0.109) 0.564 7.184 ( -0.324 -0.410 -0.207) 0.562 7.213 ( -3.278 0.375 -0.332) 3.316 7.221 ( -2.931 -0.103 -0.577) 2.989 7.539 ( 4.125 2.123 3.437) 5.774 7.587 ( 3.540 -1.163 -0.290) 3.738 7.667 ( 1.407 0.356 0.818) 1.666 7.705 ( 0.758 -2.077 -2.133) 3.072 ======================= Grid point 65 (28/30) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 11.694 5.674 11.835) 17.578 1.228 ( 6.420 -6.041 4.605) 9.946 1.358 ( 7.186 3.186 -5.171) 9.409 1.376 ( 11.822 0.971 2.182) 12.061 1.424 ( 10.601 -1.044 1.758) 10.796 1.493 ( 6.796 -5.849 0.685) 8.993 1.621 ( 8.877 3.436 -7.714) 12.252 1.704 ( 9.898 -2.823 -7.055) 12.478 1.840 ( -3.041 -0.781 -0.431) 3.169 1.853 ( -1.567 -1.279 -1.216) 2.360 1.969 ( 4.764 2.076 4.756) 7.044 1.974 ( 2.897 1.661 3.474) 4.819 2.050 ( 5.430 0.003 5.505) 7.732 2.066 ( -0.641 -2.053 2.978) 3.673 2.117 ( 2.312 1.428 3.192) 4.192 2.119 ( -0.613 0.992 3.440) 3.632 2.194 ( -2.425 2.653 6.294) 7.248 2.216 ( -2.284 0.069 3.595) 4.260 2.230 ( -0.776 1.071 5.406) 5.565 2.284 ( -5.187 -3.455 4.201) 7.516 2.342 ( -1.802 1.833 2.246) 3.413 2.357 ( -0.160 0.563 0.907) 1.080 2.370 ( -3.033 1.873 2.983) 4.648 2.415 ( -2.588 -0.171 0.773) 2.707 2.443 ( -2.763 -1.086 2.983) 4.209 2.471 ( 0.946 -0.940 2.894) 3.186 2.489 ( -1.390 0.868 -2.483) 2.975 2.545 ( -3.882 -1.800 -0.871) 4.367 2.565 ( -4.582 0.655 -3.688) 5.918 2.616 ( -4.659 -2.069 -2.016) 5.482 2.656 ( 0.147 1.304 -0.726) 1.500 2.682 ( -0.187 1.117 -5.718) 5.829 2.693 ( -0.516 -0.648 -1.694) 1.885 2.747 ( -1.101 -2.146 -3.412) 4.179 2.759 ( -1.582 2.482 0.479) 2.982 2.767 ( -3.664 1.207 -1.602) 4.177 2.816 ( 3.106 1.901 -5.194) 6.343 2.850 ( -3.681 -1.800 -2.238) 4.669 2.859 ( -1.767 1.631 -0.400) 2.438 2.903 ( -1.624 -0.100 -2.100) 2.657 2.910 ( 0.262 -1.044 -0.858) 1.377 2.939 ( -0.209 -0.991 0.366) 1.077 2.957 ( -0.653 0.452 -3.774) 3.857 2.972 ( -1.704 -0.750 -2.660) 3.247 3.000 ( 0.154 -0.585 -3.024) 3.084 3.021 ( -1.556 -1.279 -3.707) 4.219 3.098 ( -0.184 1.197 -1.675) 2.067 3.130 ( 1.265 -1.856 0.142) 2.251 3.197 ( 0.436 2.780 -0.701) 2.900 3.245 ( -1.736 -1.466 -1.248) 2.592 3.283 ( -1.853 1.203 -3.538) 4.171 3.340 ( 1.069 -0.095 -1.174) 1.591 3.365 ( 1.511 -1.138 1.969) 2.730 3.409 ( 3.291 -1.257 -1.093) 3.689 3.451 ( 4.656 0.710 -2.078) 5.148 3.489 ( 2.835 -1.345 -2.712) 4.148 3.601 ( 2.897 1.835 0.669) 3.494 3.623 ( 3.935 0.008 -0.790) 4.014 3.809 ( 0.601 0.220 1.959) 2.061 3.845 ( 0.363 -2.719 1.298) 3.035 3.911 ( -0.624 -0.360 0.985) 1.220 3.927 ( -0.550 -2.025 -0.377) 2.132 4.006 ( 0.796 4.267 0.111) 4.342 4.089 ( 1.281 -1.279 1.039) 2.087 4.224 ( -1.623 0.216 -1.828) 2.454 4.269 ( 0.206 -1.968 -0.853) 2.155 4.290 ( -5.316 1.827 1.038) 5.717 4.316 ( -9.626 1.154 -0.575) 9.712 4.360 ( -0.694 1.385 1.585) 2.216 4.440 ( -0.755 -2.947 0.220) 3.050 4.477 ( -4.274 2.974 0.440) 5.226 4.517 ( 1.525 -0.368 -0.155) 1.576 4.613 ( -2.281 1.181 0.876) 2.714 4.629 ( -2.581 -0.438 -0.633) 2.693 4.717 ( 0.626 0.308 0.387) 0.798 4.724 ( 1.972 -0.176 0.442) 2.029 4.771 ( 0.356 0.359 0.312) 0.594 4.781 ( -0.041 -0.387 -1.067) 1.136 4.812 ( -2.714 -0.707 1.552) 3.205 4.822 ( -4.151 -1.394 0.545) 4.412 4.851 ( 0.149 0.376 1.701) 1.748 4.869 ( 1.501 -1.327 1.015) 2.246 4.995 ( -1.590 1.331 1.249) 2.421 5.011 ( -2.173 -0.144 -0.191) 2.186 5.196 ( 0.543 1.574 0.001) 1.665 5.207 ( 0.591 0.795 -0.427) 1.078 5.249 ( 1.229 -0.266 0.294) 1.292 5.263 ( 1.419 -1.042 -0.856) 1.958 5.380 ( 5.312 1.028 5.770) 7.910 5.410 ( 3.659 -1.432 5.930) 7.114 5.507 ( 3.873 1.177 -7.302) 8.349 5.538 ( 2.510 -1.336 -7.143) 7.688 5.966 ( 11.094 0.279 3.349) 11.592 5.977 ( 11.062 -0.662 2.648) 11.393 6.022 ( 7.441 0.191 -0.582) 7.466 6.023 ( 7.414 0.143 -0.439) 7.428 6.486 ( -7.444 0.293 0.823) 7.495 6.494 ( -7.785 -0.273 0.772) 7.828 6.512 ( -8.038 0.653 0.493) 8.079 6.528 ( -8.655 -0.619 -0.633) 8.700 6.679 ( 2.675 0.029 1.110) 2.896 6.682 ( 2.408 -0.241 1.087) 2.653 6.703 ( 2.420 0.574 0.615) 2.562 6.717 ( 2.259 -0.553 -0.518) 2.382 6.899 ( -4.757 0.491 2.192) 5.260 6.915 ( -4.393 -0.958 1.208) 4.656 6.967 ( -1.907 0.696 1.306) 2.414 6.971 ( -2.903 0.332 0.671) 2.998 7.018 ( -1.034 1.729 -3.316) 3.880 7.024 ( 1.845 0.352 -2.055) 2.784 7.043 ( -0.141 -1.051 -0.361) 1.120 7.061 ( -1.446 -1.665 -2.854) 3.607 7.172 ( 0.384 0.509 0.156) 0.657 7.177 ( 0.479 0.317 0.178) 0.602 7.191 ( 0.919 -0.178 0.345) 0.998 7.195 ( 0.909 -0.375 -0.143) 0.994 7.634 ( 5.326 1.683 2.030) 5.943 7.670 ( 4.719 -0.457 -0.797) 4.807 7.706 ( 2.472 -0.216 0.267) 2.496 7.730 ( 1.744 -1.370 -1.310) 2.576 ======================= Grid point 66 (29/30) ======================= q-point: ( 0.38 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 11.162 2.120 8.222) 14.025 1.373 ( 8.657 -2.757 6.731) 11.307 1.469 ( 3.352 1.661 -6.156) 7.203 1.519 ( 4.366 -2.293 -4.793) 6.877 1.611 ( 8.413 1.634 3.476) 9.248 1.680 ( 9.980 -4.463 2.832) 11.293 1.730 ( 2.601 3.882 -2.459) 5.280 1.822 ( 1.804 -2.788 -2.421) 4.109 1.906 ( 7.476 0.442 2.757) 7.980 1.924 ( 3.909 -0.562 0.925) 4.056 1.971 ( -3.799 1.776 3.604) 5.529 1.978 ( -0.530 0.278 2.783) 2.846 2.027 ( -5.621 1.876 -0.366) 5.937 2.032 ( 2.058 1.203 1.153) 2.648 2.083 ( -2.524 -1.246 0.287) 2.829 2.103 ( 0.511 -1.812 -0.013) 1.883 2.145 ( 0.532 -0.800 0.455) 1.063 2.180 ( -3.679 -3.203 1.235) 5.031 2.240 ( -2.633 0.950 6.560) 7.132 2.248 ( -1.657 -0.022 4.093) 4.416 2.286 ( -2.944 0.600 -0.546) 3.053 2.310 ( -4.073 -0.099 2.812) 4.950 2.338 ( -0.840 2.780 3.950) 4.902 2.385 ( -0.036 -0.435 1.662) 1.718 2.393 ( -3.986 0.929 1.887) 4.507 2.419 ( -4.067 0.443 0.613) 4.137 2.456 ( -1.759 3.096 1.063) 3.716 2.488 ( 2.434 -0.037 1.437) 2.827 2.548 ( 0.442 -1.330 0.702) 1.568 2.567 ( 0.543 -2.744 -0.023) 2.797 2.645 ( -4.124 0.971 -2.253) 4.798 2.662 ( -2.974 0.004 -2.854) 4.122 2.697 ( -2.778 0.330 -4.219) 5.062 2.725 ( 0.340 -1.017 -2.479) 2.700 2.732 ( 2.839 0.157 -4.565) 5.378 2.752 ( 1.566 -1.024 -5.760) 6.057 2.779 ( -2.189 1.229 -1.222) 2.792 2.809 ( -3.339 -0.775 -1.732) 3.840 2.850 ( 0.567 1.453 0.807) 1.756 2.875 ( -2.547 -1.670 -0.904) 3.177 2.901 ( -2.574 0.856 -2.997) 4.043 2.941 ( -0.831 -1.641 -1.415) 2.321 2.954 ( -0.261 0.637 0.071) 0.692 2.972 ( 2.116 1.222 -0.132) 2.447 3.030 ( 1.650 1.393 -2.909) 3.623 3.058 ( 5.217 0.147 -0.586) 5.252 3.092 ( -0.751 1.784 0.238) 1.951 3.138 ( -1.518 0.719 -0.994) 1.952 3.228 ( 1.282 -0.757 0.563) 1.592 3.235 ( 3.892 -1.110 0.483) 4.075 3.279 ( 2.876 -0.463 -0.735) 3.004 3.339 ( 2.386 -4.074 -1.686) 5.013 3.439 ( 3.464 3.457 0.760) 4.952 3.516 ( 7.336 -1.685 -0.792) 7.568 3.545 ( 4.308 0.550 -2.881) 5.212 3.567 ( 6.980 -0.165 -1.917) 7.241 3.673 ( 2.696 2.573 1.491) 4.014 3.709 ( 2.356 -0.048 -1.919) 3.039 3.815 ( -0.419 -0.987 0.790) 1.332 3.852 ( -5.916 -1.037 0.978) 6.086 3.869 ( -0.171 -3.906 -0.084) 3.911 3.881 ( -3.141 -4.172 -2.381) 5.740 4.004 ( -1.560 4.374 1.925) 5.027 4.066 ( -4.153 -0.117 1.026) 4.280 4.093 ( -6.978 5.908 0.132) 9.144 4.124 ( -5.701 5.879 -2.746) 8.637 4.217 ( -3.239 -4.432 -0.117) 5.491 4.249 ( -1.273 -5.298 -1.544) 5.664 4.375 ( -2.526 2.319 1.381) 3.697 4.407 ( -0.589 0.779 -1.629) 1.900 4.443 ( 0.735 -0.386 0.759) 1.124 4.508 ( -3.064 -3.768 -0.077) 4.857 4.588 ( 1.212 3.033 -0.768) 3.355 4.627 ( 1.602 0.232 0.792) 1.802 4.714 ( -1.374 0.728 1.179) 1.951 4.741 ( -1.248 0.849 -0.826) 1.721 4.749 ( -1.347 -1.703 1.224) 2.493 4.768 ( -0.820 -1.553 -0.637) 1.868 4.779 ( -0.085 0.088 -0.152) 0.196 4.788 ( 0.124 -0.745 -1.145) 1.372 4.888 ( 2.391 0.700 2.875) 3.804 4.901 ( 1.486 -0.606 1.734) 2.363 4.966 ( -1.319 0.802 1.254) 1.989 4.973 ( -1.569 0.236 1.304) 2.053 5.202 ( 0.098 0.516 0.399) 0.660 5.214 ( 0.345 -0.333 -0.411) 0.632 5.261 ( 0.014 0.856 0.918) 1.255 5.275 ( -0.051 -0.258 -0.463) 0.532 5.493 ( 6.278 0.337 2.917) 6.931 5.503 ( 5.629 -0.493 2.799) 6.306 5.574 ( 3.009 0.447 -5.236) 6.056 5.585 ( 2.328 -0.431 -5.380) 5.878 6.098 ( 0.695 -0.212 1.959) 2.090 6.102 ( 0.954 -0.475 2.209) 2.453 6.141 ( 2.150 0.823 0.681) 2.401 6.153 ( 2.220 -0.190 -0.228) 2.240 6.411 ( 1.790 0.320 1.883) 2.618 6.422 ( 1.808 -0.621 1.067) 2.190 6.441 ( 3.265 0.311 -0.160) 3.284 6.446 ( 3.285 -0.118 -0.380) 3.309 6.678 ( -3.605 0.124 1.098) 3.770 6.682 ( -3.492 -0.103 1.283) 3.722 6.714 ( -3.122 0.133 0.838) 3.235 6.720 ( -2.685 -0.180 0.904) 2.838 6.811 ( -2.688 0.625 2.114) 3.476 6.828 ( -2.854 -0.892 1.473) 3.333 6.877 ( -4.753 0.569 -1.203) 4.936 6.884 ( -4.595 0.048 -0.568) 4.630 7.019 ( 0.275 0.257 -1.713) 1.754 7.026 ( -0.549 -0.527 -1.631) 1.800 7.047 ( 0.576 0.421 -1.972) 2.097 7.057 ( -0.027 -0.215 -1.138) 1.158 7.190 ( 1.058 0.057 -0.085) 1.063 7.195 ( 1.052 -0.228 -0.116) 1.082 7.219 ( 1.467 0.181 0.118) 1.483 7.221 ( 1.285 -0.026 -0.124) 1.291 7.722 ( 3.646 0.991 0.989) 3.906 7.748 ( 3.072 0.149 -0.936) 3.215 7.750 ( 1.910 -0.840 -0.124) 2.090 7.762 ( 1.403 -0.602 -0.332) 1.563 ======================= Grid point 67 (30/30) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 0.000 1.223 0.492) 1.318 1.489 ( -0.000 2.716 0.258) 2.728 1.493 ( 0.000 -3.587 1.349) 3.832 1.555 ( 0.000 -2.853 0.881) 2.986 1.729 ( 0.000 3.814 1.635) 4.149 1.741 ( -0.000 5.003 5.428) 7.382 1.823 ( 0.000 -2.443 3.543) 4.303 1.835 ( 0.000 -0.214 -1.505) 1.520 1.843 ( -0.000 -2.733 4.442) 5.215 1.895 ( 0.000 -4.369 -1.979) 4.797 1.924 ( -0.000 2.853 -2.434) 3.750 1.991 ( 0.000 -1.921 -1.700) 2.565 2.074 ( 0.000 -0.329 0.420) 0.533 2.105 ( 0.000 -1.476 -2.328) 2.756 2.110 ( -0.000 1.073 5.731) 5.830 2.119 ( 0.000 -0.746 9.392) 9.422 2.124 ( -0.000 -0.157 2.645) 2.650 2.126 ( 0.000 -0.926 6.338) 6.406 2.167 ( 0.000 0.791 3.021) 3.123 2.181 ( 0.000 -0.741 -0.617) 0.964 2.263 ( 0.000 0.313 -0.579) 0.658 2.296 ( 0.000 -0.664 1.271) 1.434 2.336 ( 0.000 1.751 1.875) 2.565 2.341 ( -0.000 2.836 -0.316) 2.854 2.374 ( -0.000 0.413 2.154) 2.194 2.397 ( 0.000 -2.123 -0.407) 2.162 2.463 ( -0.000 5.989 1.975) 6.307 2.513 ( 0.000 2.571 -1.533) 2.994 2.561 ( 0.000 -0.209 2.996) 3.003 2.569 ( -0.000 0.298 -7.587) 7.593 2.598 ( -0.000 -1.612 -6.772) 6.961 2.606 ( 0.000 -1.914 -1.203) 2.261 2.675 ( 0.000 -0.789 -4.333) 4.404 2.719 ( -0.000 -4.042 2.412) 4.707 2.720 ( 0.000 1.211 -2.157) 2.474 2.761 ( 0.000 -1.683 -5.289) 5.550 2.766 ( 0.000 1.302 -5.227) 5.387 2.814 ( -0.000 -2.424 -4.558) 5.163 2.833 ( 0.000 1.696 1.451) 2.232 2.867 ( -0.000 -0.641 0.688) 0.940 2.888 ( 0.000 1.659 -0.245) 1.677 2.920 ( -0.000 0.947 1.526) 1.796 2.958 ( 0.000 -1.697 -1.855) 2.514 2.962 ( -0.000 -3.842 -1.335) 4.068 3.051 ( 0.000 4.673 0.019) 4.673 3.079 ( -0.000 3.531 0.555) 3.574 3.116 ( 0.000 -1.030 0.594) 1.189 3.119 ( -0.000 0.039 -3.226) 3.227 3.247 ( 0.000 -2.625 0.933) 2.786 3.265 ( 0.000 -3.104 -1.043) 3.274 3.340 ( 0.000 3.003 0.750) 3.095 3.431 ( -0.000 -3.381 3.234) 4.679 3.544 ( 0.000 5.232 1.243) 5.378 3.571 ( -0.000 3.599 -1.132) 3.773 3.633 ( 0.000 -1.086 0.742) 1.315 3.653 ( -0.000 -2.361 -0.843) 2.507 3.662 ( 0.000 3.966 0.652) 4.019 3.664 ( -0.000 3.993 -4.008) 5.658 3.761 ( 0.000 -5.026 -2.549) 5.636 3.770 ( 0.000 -4.918 0.199) 4.923 3.832 ( -0.000 -1.214 -1.129) 1.658 3.877 ( 0.000 -4.032 -0.977) 4.148 3.978 ( 0.000 3.603 2.571) 4.426 4.018 ( 0.000 0.605 1.318) 1.450 4.054 ( 0.000 5.629 -0.801) 5.686 4.074 ( 0.000 6.622 -1.314) 6.751 4.189 ( -0.000 -5.257 -1.209) 5.394 4.235 ( 0.000 -7.586 -2.094) 7.870 4.337 ( 0.000 2.398 -0.130) 2.401 4.391 ( 0.000 -2.561 -1.498) 2.967 4.452 ( 0.000 1.249 1.023) 1.614 4.482 ( 0.000 -0.793 -0.706) 1.062 4.610 ( 0.000 3.131 -0.762) 3.222 4.661 ( 0.000 3.001 1.645) 3.422 4.678 ( -0.000 -2.214 0.265) 2.229 4.711 ( 0.000 -0.559 0.942) 1.095 4.748 ( -0.000 -0.810 0.069) 0.813 4.761 ( 0.000 -1.554 -0.925) 1.808 4.780 ( 0.000 0.356 -0.251) 0.436 4.791 ( 0.000 -0.687 -1.391) 1.551 4.913 ( 0.000 0.120 1.629) 1.634 4.917 ( 0.000 -0.475 2.260) 2.310 4.949 ( 0.000 1.161 1.696) 2.055 4.959 ( 0.000 0.347 1.646) 1.682 5.202 ( 0.000 0.091 0.786) 0.791 5.219 ( 0.000 -1.205 -0.807) 1.450 5.258 ( 0.000 1.417 1.072) 1.777 5.271 ( 0.000 0.323 -0.076) 0.332 5.580 ( 0.000 -0.159 -1.073) 1.085 5.581 ( 0.000 -0.263 -1.161) 1.191 5.595 ( -0.000 0.349 -0.798) 0.871 5.599 ( -0.000 0.097 -0.837) 0.842 6.085 ( 0.000 -0.093 0.269) 0.285 6.094 ( 0.000 -0.822 0.106) 0.829 6.119 ( 0.000 0.781 0.695) 1.046 6.127 ( 0.000 0.127 0.493) 0.509 6.527 ( 0.000 0.003 2.753) 2.753 6.541 ( 0.000 -1.100 1.900) 2.195 6.555 ( -0.000 0.489 2.382) 2.431 6.559 ( 0.000 0.048 1.754) 1.754 6.564 ( -0.000 0.010 -0.300) 0.301 6.574 ( 0.000 -0.669 -0.326) 0.745 6.609 ( 0.000 0.755 0.744) 1.060 6.614 ( 0.000 0.540 0.760) 0.932 6.811 ( 0.000 0.100 0.515) 0.525 6.818 ( 0.000 -0.553 0.066) 0.557 6.825 ( 0.000 0.643 0.569) 0.858 6.837 ( -0.000 -0.245 0.230) 0.336 7.020 ( 0.000 -0.270 -1.603) 1.626 7.023 ( 0.000 -0.390 -2.270) 2.303 7.051 ( 0.000 0.701 -1.718) 1.856 7.057 ( 0.000 0.315 -1.086) 1.131 7.201 ( 0.000 -0.306 -0.341) 0.458 7.207 ( 0.000 -0.644 -0.303) 0.712 7.234 ( 0.000 0.418 -0.058) 0.422 7.235 ( 0.000 0.294 -0.079) 0.304 7.761 ( 0.000 0.109 0.225) 0.250 7.769 ( 0.000 -0.557 -0.602) 0.820 7.771 ( -0.000 0.415 0.391) 0.570 7.780 ( 0.000 -0.293 -0.505) 0.583 =================== 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 3/14400 10.0 416.342 121.539 387.269 0.000 0.000 -0.000 3/14400 20.0 68.029 14.158 57.955 0.000 0.000 0.000 3/14400 30.0 27.313 5.358 23.376 0.000 0.000 0.000 3/14400 40.0 15.836 3.112 13.567 0.000 0.000 0.000 3/14400 50.0 10.936 2.181 9.354 0.000 0.000 0.000 3/14400 60.0 8.330 1.685 7.102 0.000 0.000 0.000 3/14400 70.0 6.741 1.379 5.724 0.000 0.000 0.000 3/14400 80.0 5.679 1.170 4.800 0.000 0.000 0.000 3/14400 90.0 4.918 1.019 4.139 0.000 0.000 0.000 3/14400 100.0 4.347 0.903 3.643 0.000 0.000 0.000 3/14400 110.0 3.900 0.812 3.256 0.000 0.000 0.000 3/14400 120.0 3.541 0.738 2.946 0.000 0.000 0.000 3/14400 130.0 3.245 0.677 2.692 0.000 0.000 0.000 3/14400 140.0 2.997 0.625 2.480 0.000 0.000 0.000 3/14400 150.0 2.785 0.581 2.299 0.000 0.000 0.000 3/14400 160.0 2.602 0.543 2.144 0.000 0.000 0.000 3/14400 170.0 2.442 0.510 2.009 0.000 0.000 0.000 3/14400 180.0 2.302 0.481 1.890 0.000 0.000 0.000 3/14400 190.0 2.177 0.454 1.785 0.000 0.000 0.000 3/14400 200.0 2.065 0.431 1.691 0.000 0.000 0.000 3/14400 210.0 1.964 0.410 1.607 0.000 0.000 0.000 3/14400 220.0 1.873 0.391 1.531 0.000 0.000 0.000 3/14400 230.0 1.790 0.373 1.462 0.000 0.000 0.000 3/14400 240.0 1.714 0.358 1.399 0.000 0.000 0.000 3/14400 250.0 1.645 0.343 1.341 0.000 0.000 0.000 3/14400 260.0 1.580 0.330 1.288 0.000 0.000 0.000 3/14400 270.0 1.521 0.317 1.239 0.000 0.000 0.000 3/14400 280.0 1.466 0.306 1.194 0.000 0.000 0.000 3/14400 290.0 1.415 0.295 1.151 0.000 0.000 0.000 3/14400 300.0 1.368 0.285 1.112 0.000 0.000 0.000 3/14400 310.0 1.323 0.276 1.076 0.000 0.000 0.000 3/14400 320.0 1.282 0.267 1.041 0.000 0.000 0.000 3/14400 330.0 1.242 0.259 1.009 0.000 0.000 0.000 3/14400 340.0 1.206 0.251 0.979 0.000 0.000 0.000 3/14400 350.0 1.171 0.244 0.951 0.000 0.000 0.000 3/14400 360.0 1.138 0.237 0.924 0.000 0.000 0.000 3/14400 370.0 1.107 0.231 0.899 0.000 0.000 0.000 3/14400 380.0 1.078 0.225 0.875 0.000 0.000 0.000 3/14400 390.0 1.050 0.219 0.852 0.000 0.000 0.000 3/14400 400.0 1.024 0.213 0.830 0.000 0.000 0.000 3/14400 410.0 0.999 0.208 0.810 0.000 0.000 0.000 3/14400 420.0 0.975 0.203 0.790 0.000 0.000 0.000 3/14400 430.0 0.952 0.198 0.772 0.000 0.000 0.000 3/14400 440.0 0.931 0.194 0.754 0.000 0.000 0.000 3/14400 450.0 0.910 0.190 0.737 0.000 0.000 0.000 3/14400 460.0 0.890 0.185 0.721 0.000 0.000 0.000 3/14400 470.0 0.871 0.181 0.706 0.000 0.000 0.000 3/14400 480.0 0.853 0.178 0.691 0.000 0.000 0.000 3/14400 490.0 0.836 0.174 0.677 0.000 0.000 0.000 3/14400 500.0 0.819 0.171 0.663 0.000 0.000 0.000 3/14400 510.0 0.803 0.167 0.650 0.000 0.000 0.000 3/14400 520.0 0.787 0.164 0.637 0.000 0.000 0.000 3/14400 530.0 0.772 0.161 0.625 0.000 0.000 0.000 3/14400 540.0 0.758 0.158 0.614 0.000 0.000 0.000 3/14400 550.0 0.744 0.155 0.602 0.000 0.000 0.000 3/14400 560.0 0.731 0.152 0.592 0.000 0.000 0.000 3/14400 570.0 0.718 0.150 0.581 0.000 0.000 0.000 3/14400 580.0 0.706 0.147 0.571 0.000 0.000 0.000 3/14400 590.0 0.694 0.144 0.561 0.000 0.000 0.000 3/14400 600.0 0.682 0.142 0.552 0.000 0.000 0.000 3/14400 610.0 0.671 0.140 0.543 0.000 0.000 0.000 3/14400 620.0 0.660 0.137 0.534 0.000 0.000 0.000 3/14400 630.0 0.650 0.135 0.526 0.000 0.000 0.000 3/14400 640.0 0.640 0.133 0.517 0.000 0.000 0.000 3/14400 650.0 0.630 0.131 0.509 0.000 0.000 0.000 3/14400 660.0 0.620 0.129 0.502 0.000 0.000 0.000 3/14400 670.0 0.611 0.127 0.494 0.000 0.000 0.000 3/14400 680.0 0.602 0.125 0.487 0.000 0.000 0.000 3/14400 690.0 0.593 0.124 0.480 0.000 0.000 0.000 3/14400 700.0 0.585 0.122 0.473 0.000 0.000 0.000 3/14400 710.0 0.577 0.120 0.466 0.000 0.000 0.000 3/14400 720.0 0.569 0.118 0.460 0.000 0.000 0.000 3/14400 730.0 0.561 0.117 0.453 0.000 0.000 0.000 3/14400 740.0 0.553 0.115 0.447 0.000 0.000 0.000 3/14400 750.0 0.546 0.114 0.441 0.000 0.000 0.000 3/14400 760.0 0.539 0.112 0.435 0.000 0.000 0.000 3/14400 770.0 0.532 0.111 0.430 0.000 0.000 0.000 3/14400 780.0 0.525 0.109 0.424 0.000 0.000 0.000 3/14400 790.0 0.518 0.108 0.419 0.000 0.000 0.000 3/14400 800.0 0.512 0.107 0.414 0.000 0.000 0.000 3/14400 810.0 0.505 0.105 0.408 0.000 0.000 0.000 3/14400 820.0 0.499 0.104 0.403 0.000 0.000 0.000 3/14400 830.0 0.493 0.103 0.399 0.000 0.000 0.000 3/14400 840.0 0.487 0.101 0.394 0.000 0.000 0.000 3/14400 850.0 0.482 0.100 0.389 0.000 0.000 0.000 3/14400 860.0 0.476 0.099 0.385 0.000 0.000 0.000 3/14400 870.0 0.471 0.098 0.380 0.000 0.000 0.000 3/14400 880.0 0.465 0.097 0.376 0.000 0.000 0.000 3/14400 890.0 0.460 0.096 0.372 0.000 0.000 0.000 3/14400 900.0 0.455 0.095 0.368 0.000 0.000 0.000 3/14400 910.0 0.450 0.094 0.364 0.000 0.000 0.000 3/14400 920.0 0.445 0.093 0.360 0.000 0.000 0.000 3/14400 930.0 0.440 0.092 0.356 0.000 0.000 0.000 3/14400 940.0 0.435 0.091 0.352 0.000 0.000 0.000 3/14400 950.0 0.431 0.090 0.348 0.000 0.000 0.000 3/14400 960.0 0.426 0.089 0.345 0.000 0.000 0.000 3/14400 970.0 0.422 0.088 0.341 0.000 0.000 0.000 3/14400 980.0 0.418 0.087 0.338 0.000 0.000 0.000 3/14400 990.0 0.413 0.086 0.334 0.000 0.000 0.000 3/14400 1000.0 0.409 0.085 0.331 0.000 0.000 0.000 3/14400 Thermal conductivity related properties were written into "kappa-m835.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:48:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|