----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:21:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.223040185000000 4.223040185000000 12.695717725000000 b 4.223040185000000 -4.223040185000000 12.695717725000000 c 4.223040185000000 4.223040185000000 -12.695717725000000 Atomic positions (fractional): *1 Se 0.24392373164107 0.99823590194327 0.11001281244187 78.960 *2 Se 0.67517286020623 0.78649062782042 0.25233755037817 78.960 3 Se 0.88822308950140 0.13391091919919 0.88998718755813 78.960 4 Se 0.86177691049860 0.25176409805673 0.74568782969780 78.960 5 Se 0.50607626835894 0.11608908080081 0.25431217030220 78.960 6 Se 0.07482713979377 0.82716469017194 0.61131776761418 78.960 7 Se 0.53415307744225 0.42283530982806 0.74766244962183 78.960 *8 Se 0.91191883815905 0.65477830533562 0.09984748372239 78.960 9 Se 0.21584692255775 0.46350937217958 0.38868223238582 78.960 10 Se 0.34522169466438 0.44506917838677 0.25714053282343 78.960 11 Se 0.55493082161323 0.81207135443666 0.90015251627761 78.960 12 Se 0.53649062782042 0.92517286020623 0.75233755037817 78.960 13 Se 0.17283530982806 0.78415307744225 0.24766244962183 78.960 14 Se 0.74823590194327 0.49392373164107 0.61001281244187 78.960 15 Se 0.18792864556334 0.08808116184095 0.74285946717657 78.960 16 Se 0.57716469017194 0.32482713979377 0.11131776761418 78.960 17 Se 0.88391091919919 0.13822308950140 0.38998718755813 78.960 18 Se 0.00176409805673 0.11177691049860 0.24568782969780 78.960 19 Se 0.21350937217958 0.46584692255775 0.88868223238582 78.960 20 Se 0.19506917838677 0.59522169466438 0.75714053282343 78.960 21 Se 0.83808116184095 0.43792864556334 0.24285946717657 78.960 22 Se 0.86608908080081 0.75607626835894 0.75431217030220 78.960 23 Se 0.40477830533562 0.16191883815905 0.59984748372239 78.960 24 Se 0.56207135443666 0.80493082161323 0.40015251627761 78.960 *25 Tm 0.90765772319136 0.78071393302790 0.60957661466211 168.934 26 Tm 0.17113731836579 0.29808110852925 0.39042338533789 168.934 *27 Tm 0.58328481396736 0.08328481396736 0.50000000000000 168.934 *28 Tm 0.87500000000000 0.51021673019339 0.13521673019339 168.934 29 Tm 0.57886268163421 0.46928606697210 0.62694379016346 168.934 30 Tm 0.16671518603264 0.16671518603264 0.00000000000000 168.934 31 Tm 0.37500000000000 0.73978326980661 0.86478326980661 168.934 32 Tm 0.84234227680864 0.95191889147075 0.37305620983654 168.934 33 Tm 0.53071393302790 0.15765772319136 0.10957661466211 168.934 34 Tm 0.26021673019339 0.12500000000000 0.63521673019339 168.934 35 Tm 0.83328481396736 0.83328481396736 0.00000000000000 168.934 36 Tm 0.48978326980661 0.62500000000000 0.36478326980661 168.934 37 Tm 0.04808110852925 0.42113731836579 0.89042338533789 168.934 38 Tm 0.91671518603264 0.41671518603264 0.50000000000000 168.934 39 Tm 0.21928606697210 0.82886268163421 0.12694379016346 168.934 40 Tm 0.70191889147075 0.09234227680864 0.87305620983654 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.446080370000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.446080370000001 0.000000000000000 c 0.000000000000000 0.000000000000000 25.391435449999999 Atomic positions (fractional): *1 Se 0.93216249137204 0.17785032106983 0.06607341057123 78.960 > 1 *2 Se 0.68182765899618 0.57050989138199 0.10466296882424 78.960 > 2 3 Se 0.06783750862796 0.82214967893017 0.06607341057123 78.960 > 3 4 Se 0.06783750862796 0.67785032106983 0.18392658942877 78.960 > 4 5 Se 0.93216249137204 0.32214967893017 0.18392658942877 78.960 > 5 6 Se 0.68182765899618 0.92949010861801 0.14533703117576 78.960 > 6 7 Se 0.31817234100382 0.42949010861801 0.10466296882424 78.960 > 7 *8 Se 0.42135347544948 0.67849400827291 0.23342482988614 78.960 > 8 9 Se 0.31817234100382 0.07050989138199 0.14533703117576 78.960 > 9 10 Se 0.17849400827291 0.07864652455052 0.26657517011386 78.960 > 10 11 Se 0.57864652455052 0.32150599172709 0.23342482988614 78.960 > 11 12 Se 0.57050989138199 0.18182765899618 0.35466296882424 78.960 > 12 13 Se 0.42949010861801 0.81817234100382 0.35466296882424 78.960 > 13 14 Se 0.17785032106983 0.43216249137204 0.31607341057123 78.960 > 14 15 Se 0.82150599172709 0.92135347544948 0.26657517011386 78.960 > 15 16 Se 0.92949010861801 0.18182765899618 0.39533703117576 78.960 > 16 17 Se 0.82214967893017 0.56783750862796 0.31607341057123 78.960 > 17 18 Se 0.67785032106983 0.56783750862796 0.43392658942877 78.960 > 18 19 Se 0.07050989138199 0.81817234100382 0.39533703117576 78.960 > 19 20 Se 0.57864652455052 0.17849400827291 0.01657517011386 78.960 > 20 21 Se 0.42135347544948 0.82150599172709 0.01657517011386 78.960 > 21 22 Se 0.32214967893017 0.43216249137204 0.43392658942877 78.960 > 22 23 Se 0.67849400827291 0.92135347544948 0.48342482988614 78.960 > 23 24 Se 0.32150599172709 0.07864652455052 0.48342482988614 78.960 > 24 25 Se 0.43216249137204 0.67785032106983 0.56607341057123 78.960 > 1 26 Se 0.18182765899618 0.07050989138199 0.60466296882424 78.960 > 2 27 Se 0.56783750862796 0.32214967893017 0.56607341057123 78.960 > 3 28 Se 0.56783750862796 0.17785032106983 0.68392658942877 78.960 > 4 29 Se 0.43216249137204 0.82214967893017 0.68392658942877 78.960 > 5 30 Se 0.18182765899618 0.42949010861801 0.64533703117576 78.960 > 6 31 Se 0.81817234100382 0.92949010861801 0.60466296882424 78.960 > 7 32 Se 0.92135347544948 0.17849400827291 0.73342482988614 78.960 > 8 33 Se 0.81817234100382 0.57050989138199 0.64533703117576 78.960 > 9 34 Se 0.67849400827291 0.57864652455052 0.76657517011386 78.960 > 10 35 Se 0.07864652455052 0.82150599172709 0.73342482988614 78.960 > 11 36 Se 0.07050989138199 0.68182765899618 0.85466296882424 78.960 > 12 37 Se 0.92949010861801 0.31817234100382 0.85466296882424 78.960 > 13 38 Se 0.67785032106983 0.93216249137204 0.81607341057123 78.960 > 14 39 Se 0.32150599172709 0.42135347544948 0.76657517011386 78.960 > 15 40 Se 0.42949010861801 0.68182765899618 0.89533703117576 78.960 > 16 41 Se 0.32214967893017 0.06783750862796 0.81607341057123 78.960 > 17 42 Se 0.17785032106983 0.06783750862796 0.93392658942877 78.960 > 18 43 Se 0.57050989138199 0.31817234100382 0.89533703117576 78.960 > 19 44 Se 0.07864652455052 0.67849400827291 0.51657517011386 78.960 > 20 45 Se 0.92135347544948 0.32150599172709 0.51657517011386 78.960 > 21 46 Se 0.82214967893017 0.93216249137204 0.93392658942877 78.960 > 22 47 Se 0.17849400827291 0.42135347544948 0.98342482988614 78.960 > 23 48 Se 0.82150599172709 0.57864652455052 0.98342482988614 78.960 > 24 *49 Tm 0.74131641224933 0.86826020241279 0.03939752077858 168.934 > 25 50 Tm 0.25868358775067 0.13173979758721 0.03939752077858 168.934 > 26 *51 Tm 0.00000000000000 0.50000000000000 0.08328481396736 168.934 > 27 *52 Tm 0.38521673019339 0.75000000000000 0.12500000000000 168.934 > 28 53 Tm 0.25868358775067 0.36826020241279 0.21060247922142 168.934 > 29 54 Tm 0.00000000000000 0.00000000000000 0.16671518603264 168.934 > 30 55 Tm 0.61478326980661 0.25000000000000 0.12500000000000 168.934 > 31 56 Tm 0.74131641224933 0.63173979758721 0.21060247922142 168.934 > 32 57 Tm 0.86826020241279 0.24131641224933 0.28939752077858 168.934 > 33 58 Tm 0.75000000000000 0.88521673019339 0.37500000000000 168.934 > 34 59 Tm 0.50000000000000 0.50000000000000 0.33328481396736 168.934 > 35 60 Tm 0.25000000000000 0.11478326980661 0.37500000000000 168.934 > 36 61 Tm 0.13173979758721 0.75868358775067 0.28939752077858 168.934 > 37 62 Tm 0.00000000000000 0.50000000000000 0.41671518603264 168.934 > 38 63 Tm 0.36826020241279 0.75868358775067 0.46060247922142 168.934 > 39 64 Tm 0.63173979758721 0.24131641224933 0.46060247922142 168.934 > 40 65 Tm 0.24131641224933 0.36826020241279 0.53939752077858 168.934 > 25 66 Tm 0.75868358775067 0.63173979758721 0.53939752077858 168.934 > 26 67 Tm 0.50000000000000 0.00000000000000 0.58328481396736 168.934 > 27 68 Tm 0.88521673019339 0.25000000000000 0.62500000000000 168.934 > 28 69 Tm 0.75868358775067 0.86826020241279 0.71060247922142 168.934 > 29 70 Tm 0.50000000000000 0.50000000000000 0.66671518603264 168.934 > 30 71 Tm 0.11478326980661 0.75000000000000 0.62500000000000 168.934 > 31 72 Tm 0.24131641224933 0.13173979758721 0.71060247922142 168.934 > 32 73 Tm 0.36826020241279 0.74131641224933 0.78939752077858 168.934 > 33 74 Tm 0.25000000000000 0.38521673019339 0.87500000000000 168.934 > 34 75 Tm 0.00000000000000 0.00000000000000 0.83328481396736 168.934 > 35 76 Tm 0.75000000000000 0.61478326980661 0.87500000000000 168.934 > 36 77 Tm 0.63173979758721 0.25868358775067 0.78939752077858 168.934 > 37 78 Tm 0.50000000000000 0.00000000000000 0.91671518603264 168.934 > 38 79 Tm 0.86826020241279 0.25868358775067 0.96060247922142 168.934 > 39 80 Tm 0.13173979758721 0.74131641224933 0.96060247922142 168.934 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.446080370000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.446080370000001 0.000000000000000 c 0.000000000000000 0.000000000000000 25.391435449999999 Atomic positions (fractional): *1 Se 0.93216249137204 0.17785032106983 0.06607341057123 78.960 > 1 *2 Se 0.68182765899618 0.57050989138199 0.10466296882424 78.960 > 2 3 Se 0.06783750862796 0.82214967893017 0.06607341057123 78.960 > 3 4 Se 0.06783750862796 0.67785032106983 0.18392658942877 78.960 > 4 5 Se 0.93216249137204 0.32214967893017 0.18392658942877 78.960 > 5 6 Se 0.68182765899618 0.92949010861801 0.14533703117576 78.960 > 6 7 Se 0.31817234100382 0.42949010861801 0.10466296882424 78.960 > 7 *8 Se 0.42135347544948 0.67849400827291 0.23342482988614 78.960 > 8 9 Se 0.31817234100382 0.07050989138199 0.14533703117576 78.960 > 9 10 Se 0.17849400827291 0.07864652455052 0.26657517011386 78.960 > 10 11 Se 0.57864652455052 0.32150599172709 0.23342482988614 78.960 > 11 12 Se 0.57050989138199 0.18182765899618 0.35466296882424 78.960 > 12 13 Se 0.42949010861801 0.81817234100382 0.35466296882424 78.960 > 13 14 Se 0.17785032106983 0.43216249137204 0.31607341057123 78.960 > 14 15 Se 0.82150599172709 0.92135347544948 0.26657517011386 78.960 > 15 16 Se 0.92949010861801 0.18182765899618 0.39533703117576 78.960 > 16 17 Se 0.82214967893017 0.56783750862796 0.31607341057123 78.960 > 17 18 Se 0.67785032106983 0.56783750862796 0.43392658942877 78.960 > 18 19 Se 0.07050989138199 0.81817234100382 0.39533703117576 78.960 > 19 20 Se 0.57864652455052 0.17849400827291 0.01657517011386 78.960 > 20 21 Se 0.42135347544948 0.82150599172709 0.01657517011386 78.960 > 21 22 Se 0.32214967893017 0.43216249137204 0.43392658942877 78.960 > 22 23 Se 0.67849400827291 0.92135347544948 0.48342482988614 78.960 > 23 24 Se 0.32150599172709 0.07864652455052 0.48342482988614 78.960 > 24 25 Se 0.43216249137204 0.67785032106983 0.56607341057123 78.960 > 1 26 Se 0.18182765899618 0.07050989138199 0.60466296882424 78.960 > 2 27 Se 0.56783750862796 0.32214967893017 0.56607341057123 78.960 > 3 28 Se 0.56783750862796 0.17785032106983 0.68392658942877 78.960 > 4 29 Se 0.43216249137204 0.82214967893017 0.68392658942877 78.960 > 5 30 Se 0.18182765899618 0.42949010861801 0.64533703117576 78.960 > 6 31 Se 0.81817234100382 0.92949010861801 0.60466296882424 78.960 > 7 32 Se 0.92135347544948 0.17849400827291 0.73342482988614 78.960 > 8 33 Se 0.81817234100382 0.57050989138199 0.64533703117576 78.960 > 9 34 Se 0.67849400827291 0.57864652455052 0.76657517011386 78.960 > 10 35 Se 0.07864652455052 0.82150599172709 0.73342482988614 78.960 > 11 36 Se 0.07050989138199 0.68182765899618 0.85466296882424 78.960 > 12 37 Se 0.92949010861801 0.31817234100382 0.85466296882424 78.960 > 13 38 Se 0.67785032106983 0.93216249137204 0.81607341057123 78.960 > 14 39 Se 0.32150599172709 0.42135347544948 0.76657517011386 78.960 > 15 40 Se 0.42949010861801 0.68182765899618 0.89533703117576 78.960 > 16 41 Se 0.32214967893017 0.06783750862796 0.81607341057123 78.960 > 17 42 Se 0.17785032106983 0.06783750862796 0.93392658942877 78.960 > 18 43 Se 0.57050989138199 0.31817234100382 0.89533703117576 78.960 > 19 44 Se 0.07864652455052 0.67849400827291 0.51657517011386 78.960 > 20 45 Se 0.92135347544948 0.32150599172709 0.51657517011386 78.960 > 21 46 Se 0.82214967893017 0.93216249137204 0.93392658942877 78.960 > 22 47 Se 0.17849400827291 0.42135347544948 0.98342482988614 78.960 > 23 48 Se 0.82150599172709 0.57864652455052 0.98342482988614 78.960 > 24 *49 Tm 0.74131641224933 0.86826020241279 0.03939752077858 168.934 > 25 50 Tm 0.25868358775067 0.13173979758721 0.03939752077858 168.934 > 26 *51 Tm 0.00000000000000 0.50000000000000 0.08328481396736 168.934 > 27 *52 Tm 0.38521673019339 0.75000000000000 0.12500000000000 168.934 > 28 53 Tm 0.25868358775067 0.36826020241279 0.21060247922142 168.934 > 29 54 Tm 0.00000000000000 0.00000000000000 0.16671518603264 168.934 > 30 55 Tm 0.61478326980661 0.25000000000000 0.12500000000000 168.934 > 31 56 Tm 0.74131641224933 0.63173979758721 0.21060247922142 168.934 > 32 57 Tm 0.86826020241279 0.24131641224933 0.28939752077858 168.934 > 33 58 Tm 0.75000000000000 0.88521673019339 0.37500000000000 168.934 > 34 59 Tm 0.50000000000000 0.50000000000000 0.33328481396736 168.934 > 35 60 Tm 0.25000000000000 0.11478326980661 0.37500000000000 168.934 > 36 61 Tm 0.13173979758721 0.75868358775067 0.28939752077858 168.934 > 37 62 Tm 0.00000000000000 0.50000000000000 0.41671518603264 168.934 > 38 63 Tm 0.36826020241279 0.75868358775067 0.46060247922142 168.934 > 39 64 Tm 0.63173979758721 0.24131641224933 0.46060247922142 168.934 > 40 65 Tm 0.24131641224933 0.36826020241279 0.53939752077858 168.934 > 25 66 Tm 0.75868358775067 0.63173979758721 0.53939752077858 168.934 > 26 67 Tm 0.50000000000000 0.00000000000000 0.58328481396736 168.934 > 27 68 Tm 0.88521673019339 0.25000000000000 0.62500000000000 168.934 > 28 69 Tm 0.75868358775067 0.86826020241279 0.71060247922142 168.934 > 29 70 Tm 0.50000000000000 0.50000000000000 0.66671518603264 168.934 > 30 71 Tm 0.11478326980661 0.75000000000000 0.62500000000000 168.934 > 31 72 Tm 0.24131641224933 0.13173979758721 0.71060247922142 168.934 > 32 73 Tm 0.36826020241279 0.74131641224933 0.78939752077858 168.934 > 33 74 Tm 0.25000000000000 0.38521673019339 0.87500000000000 168.934 > 34 75 Tm 0.00000000000000 0.00000000000000 0.83328481396736 168.934 > 35 76 Tm 0.75000000000000 0.61478326980661 0.87500000000000 168.934 > 36 77 Tm 0.63173979758721 0.25868358775067 0.78939752077858 168.934 > 37 78 Tm 0.50000000000000 0.00000000000000 0.91671518603264 168.934 > 38 79 Tm 0.86826020241279 0.25868358775067 0.96060247922142 168.934 > 39 80 Tm 0.13173979758721 0.74131641224933 0.96060247922142 168.934 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8619201 0.0000000 0.0000000 0.0000000 10.8619201 0.0000000 0.0000000 0.0000000 10.5022805 -------------------------- Born effective charges -------------------------- 1 Se -2.7522334 -0.1474993 0.1820184 -0.2207541 -2.8449136 0.1382854 0.3158802 0.0850924 -2.7276816 2 Se -2.8062456 0.2475336 0.2735755 0.3442488 -2.9589391 0.1594176 0.2946468 0.4707314 -2.0602355 3 Se -2.7522334 -0.1474993 -0.1820184 -0.2207541 -2.8449136 -0.1382854 -0.3158802 -0.0850924 -2.7276816 4 Se -2.7522334 0.1474993 0.1820184 0.2207541 -2.8449136 -0.1382854 0.3158802 -0.0850924 -2.7276816 5 Se -2.7522334 0.1474993 -0.1820184 0.2207541 -2.8449136 0.1382854 -0.3158802 0.0850924 -2.7276816 6 Se -2.8062456 -0.2475336 -0.2735755 -0.3442488 -2.9589391 0.1594176 -0.2946468 0.4707314 -2.0602355 7 Se -2.8062456 0.2475336 -0.2735755 0.3442488 -2.9589391 -0.1594176 -0.2946468 -0.4707314 -2.0602355 8 Se -3.2760412 0.3011597 0.2192048 0.0886591 -1.6240244 0.5098171 0.4594692 0.4016613 -3.1063620 9 Se -2.8062456 -0.2475336 0.2735755 -0.3442488 -2.9589391 -0.1594176 0.2946468 -0.4707314 -2.0602355 10 Se -1.6240244 -0.0886591 -0.5098171 -0.3011597 -3.2760412 0.2192048 -0.4016613 0.4594692 -3.1063620 11 Se -3.2760412 0.3011597 -0.2192048 0.0886591 -1.6240244 -0.5098171 -0.4594692 -0.4016613 -3.1063620 12 Se -2.9589391 0.3442488 0.1594176 0.2475336 -2.8062456 0.2735755 0.4707314 0.2946468 -2.0602355 13 Se -2.9589391 0.3442488 -0.1594176 0.2475336 -2.8062456 -0.2735755 -0.4707314 -0.2946468 -2.0602355 14 Se -2.8449136 -0.2207541 0.1382854 -0.1474993 -2.7522334 0.1820184 0.0850924 0.3158802 -2.7276816 15 Se -1.6240244 -0.0886591 0.5098171 -0.3011597 -3.2760412 -0.2192048 0.4016613 -0.4594692 -3.1063620 16 Se -2.9589391 -0.3442488 0.1594176 -0.2475336 -2.8062456 -0.2735755 0.4707314 -0.2946468 -2.0602355 17 Se -2.8449136 -0.2207541 -0.1382854 -0.1474993 -2.7522334 -0.1820184 -0.0850924 -0.3158802 -2.7276816 18 Se -2.8449136 0.2207541 -0.1382854 0.1474993 -2.7522334 0.1820184 -0.0850924 0.3158802 -2.7276816 19 Se -2.9589391 -0.3442488 -0.1594176 -0.2475336 -2.8062456 0.2735755 -0.4707314 0.2946468 -2.0602355 20 Se -3.2760412 -0.3011597 0.2192048 -0.0886591 -1.6240244 -0.5098171 0.4594692 -0.4016613 -3.1063620 21 Se -3.2760412 -0.3011597 -0.2192048 -0.0886591 -1.6240244 0.5098171 -0.4594692 0.4016613 -3.1063620 22 Se -2.8449136 0.2207541 0.1382854 0.1474993 -2.7522334 -0.1820184 0.0850924 -0.3158802 -2.7276816 23 Se -1.6240244 0.0886591 0.5098171 0.3011597 -3.2760412 0.2192048 0.4016613 0.4594692 -3.1063620 24 Se -1.6240244 0.0886591 -0.5098171 0.3011597 -3.2760412 -0.2192048 -0.4016613 -0.4594692 -3.1063620 25 Tm 4.0807382 -0.2333420 0.0111512 -0.2566372 3.9069383 0.0439633 0.0019742 0.1265189 3.6664481 26 Tm 4.0807382 -0.2333420 -0.0111512 -0.2566372 3.9069383 -0.0439633 -0.0019742 -0.1265189 3.6664481 27 Tm 3.6674974 0.0927909 -0.0000000 -0.3390850 4.0488695 0.0000000 -0.0000000 0.0000000 4.3477623 28 Tm 4.6008583 0.0000000 -0.0000000 -0.0000000 4.2322163 -0.7857361 -0.0000000 -0.4470574 4.1078997 29 Tm 4.0807382 0.2333420 0.0111512 0.2566372 3.9069383 -0.0439633 0.0019742 -0.1265189 3.6664481 30 Tm 3.6674974 -0.0927909 -0.0000000 0.3390850 4.0488695 0.0000000 -0.0000000 0.0000000 4.3477623 31 Tm 4.6008583 0.0000000 -0.0000000 -0.0000000 4.2322163 0.7857361 -0.0000000 0.4470574 4.1078997 32 Tm 4.0807382 0.2333420 -0.0111512 0.2566372 3.9069383 0.0439633 -0.0019742 0.1265189 3.6664481 33 Tm 3.9069383 -0.2566372 0.0439633 -0.2333420 4.0807382 0.0111512 0.1265189 0.0019742 3.6664481 34 Tm 4.2322163 0.0000000 -0.7857361 -0.0000000 4.6008583 0.0000000 -0.4470574 0.0000000 4.1078997 35 Tm 4.0488695 -0.3390850 -0.0000000 0.0927909 3.6674974 0.0000000 -0.0000000 0.0000000 4.3477623 36 Tm 4.2322163 0.0000000 0.7857361 -0.0000000 4.6008583 0.0000000 0.4470574 0.0000000 4.1078997 37 Tm 3.9069383 -0.2566372 -0.0439633 -0.2333420 4.0807382 -0.0111512 -0.1265189 -0.0019742 3.6664481 38 Tm 4.0488695 0.3390850 -0.0000000 -0.0927909 3.6674974 0.0000000 -0.0000000 0.0000000 4.3477623 39 Tm 3.9069383 0.2566372 -0.0439633 0.2333420 4.0807382 0.0111512 -0.1265189 0.0019742 3.6664481 40 Tm 3.9069383 0.2566372 0.0439633 0.2333420 4.0807382 -0.0111512 0.1265189 -0.0019742 3.6664481 ---------------------------------------------------------------------------- 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: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.190 Solver_block: 200 / 640 - Time: 2.206 Solver_block: 300 / 640 - Time: 2.216 Solver_block: 400 / 640 - Time: 2.246 Solver_block: 500 / 640 - Time: 2.185 Solver_block: 600 / 640 - Time: 2.213 Solver_block: 640 / 640 - Time: 0.968 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.313 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:21:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:21:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.223040185000000 4.223040185000000 12.695717725000000 b 4.223040185000000 -4.223040185000000 12.695717725000000 c 4.223040185000000 4.223040185000000 -12.695717725000000 Atomic positions (fractional): 1 Se 0.24392373164107 0.99823590194327 0.11001281244187 78.960 2 Se 0.67517286020623 0.78649062782042 0.25233755037817 78.960 3 Se 0.88822308950140 0.13391091919919 0.88998718755813 78.960 4 Se 0.86177691049860 0.25176409805673 0.74568782969780 78.960 5 Se 0.50607626835894 0.11608908080081 0.25431217030220 78.960 6 Se 0.07482713979377 0.82716469017194 0.61131776761418 78.960 7 Se 0.53415307744225 0.42283530982806 0.74766244962183 78.960 8 Se 0.91191883815905 0.65477830533562 0.09984748372239 78.960 9 Se 0.21584692255775 0.46350937217958 0.38868223238582 78.960 10 Se 0.34522169466438 0.44506917838677 0.25714053282343 78.960 11 Se 0.55493082161323 0.81207135443666 0.90015251627761 78.960 12 Se 0.53649062782042 0.92517286020623 0.75233755037817 78.960 13 Se 0.17283530982806 0.78415307744225 0.24766244962183 78.960 14 Se 0.74823590194327 0.49392373164107 0.61001281244187 78.960 15 Se 0.18792864556334 0.08808116184095 0.74285946717657 78.960 16 Se 0.57716469017194 0.32482713979377 0.11131776761418 78.960 17 Se 0.88391091919919 0.13822308950140 0.38998718755813 78.960 18 Se 0.00176409805673 0.11177691049860 0.24568782969780 78.960 19 Se 0.21350937217958 0.46584692255775 0.88868223238582 78.960 20 Se 0.19506917838677 0.59522169466438 0.75714053282343 78.960 21 Se 0.83808116184095 0.43792864556334 0.24285946717657 78.960 22 Se 0.86608908080081 0.75607626835894 0.75431217030220 78.960 23 Se 0.40477830533562 0.16191883815905 0.59984748372239 78.960 24 Se 0.56207135443666 0.80493082161323 0.40015251627761 78.960 25 Tm 0.90765772319136 0.78071393302790 0.60957661466211 168.934 26 Tm 0.17113731836579 0.29808110852925 0.39042338533789 168.934 27 Tm 0.58328481396736 0.08328481396736 0.50000000000000 168.934 28 Tm 0.87500000000000 0.51021673019339 0.13521673019339 168.934 29 Tm 0.57886268163421 0.46928606697210 0.62694379016346 168.934 30 Tm 0.16671518603264 0.16671518603264 0.00000000000000 168.934 31 Tm 0.37500000000000 0.73978326980661 0.86478326980661 168.934 32 Tm 0.84234227680864 0.95191889147075 0.37305620983654 168.934 33 Tm 0.53071393302790 0.15765772319136 0.10957661466211 168.934 34 Tm 0.26021673019339 0.12500000000000 0.63521673019339 168.934 35 Tm 0.83328481396736 0.83328481396736 0.00000000000000 168.934 36 Tm 0.48978326980661 0.62500000000000 0.36478326980661 168.934 37 Tm 0.04808110852925 0.42113731836579 0.89042338533789 168.934 38 Tm 0.91671518603264 0.41671518603264 0.50000000000000 168.934 39 Tm 0.21928606697210 0.82886268163421 0.12694379016346 168.934 40 Tm 0.70191889147075 0.09234227680864 0.87305620983654 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.446080370000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.446080370000001 0.000000000000000 c 0.000000000000000 0.000000000000000 25.391435449999999 Atomic positions (fractional): 1 Se 0.93216249137204 0.17785032106983 0.06607341057123 78.960 > 1 2 Se 0.68182765899618 0.57050989138199 0.10466296882424 78.960 > 2 3 Se 0.06783750862796 0.82214967893017 0.06607341057123 78.960 > 3 4 Se 0.06783750862796 0.67785032106983 0.18392658942877 78.960 > 4 5 Se 0.93216249137204 0.32214967893017 0.18392658942877 78.960 > 5 6 Se 0.68182765899618 0.92949010861801 0.14533703117576 78.960 > 6 7 Se 0.31817234100382 0.42949010861801 0.10466296882424 78.960 > 7 8 Se 0.42135347544948 0.67849400827291 0.23342482988614 78.960 > 8 9 Se 0.31817234100382 0.07050989138199 0.14533703117576 78.960 > 9 10 Se 0.17849400827291 0.07864652455052 0.26657517011386 78.960 > 10 11 Se 0.57864652455052 0.32150599172709 0.23342482988614 78.960 > 11 12 Se 0.57050989138199 0.18182765899618 0.35466296882424 78.960 > 12 13 Se 0.42949010861801 0.81817234100382 0.35466296882424 78.960 > 13 14 Se 0.17785032106983 0.43216249137204 0.31607341057123 78.960 > 14 15 Se 0.82150599172709 0.92135347544948 0.26657517011386 78.960 > 15 16 Se 0.92949010861801 0.18182765899618 0.39533703117576 78.960 > 16 17 Se 0.82214967893017 0.56783750862796 0.31607341057123 78.960 > 17 18 Se 0.67785032106983 0.56783750862796 0.43392658942877 78.960 > 18 19 Se 0.07050989138199 0.81817234100382 0.39533703117576 78.960 > 19 20 Se 0.57864652455052 0.17849400827291 0.01657517011386 78.960 > 20 21 Se 0.42135347544948 0.82150599172709 0.01657517011386 78.960 > 21 22 Se 0.32214967893017 0.43216249137204 0.43392658942877 78.960 > 22 23 Se 0.67849400827291 0.92135347544948 0.48342482988614 78.960 > 23 24 Se 0.32150599172709 0.07864652455052 0.48342482988614 78.960 > 24 25 Se 0.43216249137204 0.67785032106983 0.56607341057123 78.960 > 1 26 Se 0.18182765899618 0.07050989138199 0.60466296882424 78.960 > 2 27 Se 0.56783750862796 0.32214967893017 0.56607341057123 78.960 > 3 28 Se 0.56783750862796 0.17785032106983 0.68392658942877 78.960 > 4 29 Se 0.43216249137204 0.82214967893017 0.68392658942877 78.960 > 5 30 Se 0.18182765899618 0.42949010861801 0.64533703117576 78.960 > 6 31 Se 0.81817234100382 0.92949010861801 0.60466296882424 78.960 > 7 32 Se 0.92135347544948 0.17849400827291 0.73342482988614 78.960 > 8 33 Se 0.81817234100382 0.57050989138199 0.64533703117576 78.960 > 9 34 Se 0.67849400827291 0.57864652455052 0.76657517011386 78.960 > 10 35 Se 0.07864652455052 0.82150599172709 0.73342482988614 78.960 > 11 36 Se 0.07050989138199 0.68182765899618 0.85466296882424 78.960 > 12 37 Se 0.92949010861801 0.31817234100382 0.85466296882424 78.960 > 13 38 Se 0.67785032106983 0.93216249137204 0.81607341057123 78.960 > 14 39 Se 0.32150599172709 0.42135347544948 0.76657517011386 78.960 > 15 40 Se 0.42949010861801 0.68182765899618 0.89533703117576 78.960 > 16 41 Se 0.32214967893017 0.06783750862796 0.81607341057123 78.960 > 17 42 Se 0.17785032106983 0.06783750862796 0.93392658942877 78.960 > 18 43 Se 0.57050989138199 0.31817234100382 0.89533703117576 78.960 > 19 44 Se 0.07864652455052 0.67849400827291 0.51657517011386 78.960 > 20 45 Se 0.92135347544948 0.32150599172709 0.51657517011386 78.960 > 21 46 Se 0.82214967893017 0.93216249137204 0.93392658942877 78.960 > 22 47 Se 0.17849400827291 0.42135347544948 0.98342482988614 78.960 > 23 48 Se 0.82150599172709 0.57864652455052 0.98342482988614 78.960 > 24 49 Tm 0.74131641224933 0.86826020241279 0.03939752077858 168.934 > 49 50 Tm 0.25868358775067 0.13173979758721 0.03939752077858 168.934 > 50 51 Tm 0.00000000000000 0.50000000000000 0.08328481396736 168.934 > 51 52 Tm 0.38521673019339 0.75000000000000 0.12500000000000 168.934 > 52 53 Tm 0.25868358775067 0.36826020241279 0.21060247922142 168.934 > 53 54 Tm 0.00000000000000 0.00000000000000 0.16671518603264 168.934 > 54 55 Tm 0.61478326980661 0.25000000000000 0.12500000000000 168.934 > 55 56 Tm 0.74131641224933 0.63173979758721 0.21060247922142 168.934 > 56 57 Tm 0.86826020241279 0.24131641224933 0.28939752077858 168.934 > 57 58 Tm 0.75000000000000 0.88521673019339 0.37500000000000 168.934 > 58 59 Tm 0.50000000000000 0.50000000000000 0.33328481396736 168.934 > 59 60 Tm 0.25000000000000 0.11478326980661 0.37500000000000 168.934 > 60 61 Tm 0.13173979758721 0.75868358775067 0.28939752077858 168.934 > 61 62 Tm 0.00000000000000 0.50000000000000 0.41671518603264 168.934 > 62 63 Tm 0.36826020241279 0.75868358775067 0.46060247922142 168.934 > 63 64 Tm 0.63173979758721 0.24131641224933 0.46060247922142 168.934 > 64 65 Tm 0.24131641224933 0.36826020241279 0.53939752077858 168.934 > 49 66 Tm 0.75868358775067 0.63173979758721 0.53939752077858 168.934 > 50 67 Tm 0.50000000000000 0.00000000000000 0.58328481396736 168.934 > 51 68 Tm 0.88521673019339 0.25000000000000 0.62500000000000 168.934 > 52 69 Tm 0.75868358775067 0.86826020241279 0.71060247922142 168.934 > 53 70 Tm 0.50000000000000 0.50000000000000 0.66671518603264 168.934 > 54 71 Tm 0.11478326980661 0.75000000000000 0.62500000000000 168.934 > 55 72 Tm 0.24131641224933 0.13173979758721 0.71060247922142 168.934 > 56 73 Tm 0.36826020241279 0.74131641224933 0.78939752077858 168.934 > 57 74 Tm 0.25000000000000 0.38521673019339 0.87500000000000 168.934 > 58 75 Tm 0.00000000000000 0.00000000000000 0.83328481396736 168.934 > 59 76 Tm 0.75000000000000 0.61478326980661 0.87500000000000 168.934 > 60 77 Tm 0.63173979758721 0.25868358775067 0.78939752077858 168.934 > 61 78 Tm 0.50000000000000 0.00000000000000 0.91671518603264 168.934 > 62 79 Tm 0.86826020241279 0.25868358775067 0.96060247922142 168.934 > 63 80 Tm 0.13173979758721 0.74131641224933 0.96060247922142 168.934 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8619201 0.0000000 0.0000000 0.0000000 10.8619201 0.0000000 0.0000000 0.0000000 10.5022805 -------------------------- Born effective charges -------------------------- 1 Se -2.7522334 -0.1474993 0.1820184 -0.2207541 -2.8449136 0.1382854 0.3158802 0.0850924 -2.7276816 2 Se -2.8062456 0.2475336 0.2735755 0.3442488 -2.9589391 0.1594176 0.2946468 0.4707314 -2.0602355 3 Se -2.7522334 -0.1474993 -0.1820184 -0.2207541 -2.8449136 -0.1382854 -0.3158802 -0.0850924 -2.7276816 4 Se -2.7522334 0.1474993 0.1820184 0.2207541 -2.8449136 -0.1382854 0.3158802 -0.0850924 -2.7276816 5 Se -2.7522334 0.1474993 -0.1820184 0.2207541 -2.8449136 0.1382854 -0.3158802 0.0850924 -2.7276816 6 Se -2.8062456 -0.2475336 -0.2735755 -0.3442488 -2.9589391 0.1594176 -0.2946468 0.4707314 -2.0602355 7 Se -2.8062456 0.2475336 -0.2735755 0.3442488 -2.9589391 -0.1594176 -0.2946468 -0.4707314 -2.0602355 8 Se -3.2760412 0.3011597 0.2192048 0.0886591 -1.6240244 0.5098171 0.4594692 0.4016613 -3.1063620 9 Se -2.8062456 -0.2475336 0.2735755 -0.3442488 -2.9589391 -0.1594176 0.2946468 -0.4707314 -2.0602355 10 Se -1.6240244 -0.0886591 -0.5098171 -0.3011597 -3.2760412 0.2192048 -0.4016613 0.4594692 -3.1063620 11 Se -3.2760412 0.3011597 -0.2192048 0.0886591 -1.6240244 -0.5098171 -0.4594692 -0.4016613 -3.1063620 12 Se -2.9589391 0.3442488 0.1594176 0.2475336 -2.8062456 0.2735755 0.4707314 0.2946468 -2.0602355 13 Se -2.9589391 0.3442488 -0.1594176 0.2475336 -2.8062456 -0.2735755 -0.4707314 -0.2946468 -2.0602355 14 Se -2.8449136 -0.2207541 0.1382854 -0.1474993 -2.7522334 0.1820184 0.0850924 0.3158802 -2.7276816 15 Se -1.6240244 -0.0886591 0.5098171 -0.3011597 -3.2760412 -0.2192048 0.4016613 -0.4594692 -3.1063620 16 Se -2.9589391 -0.3442488 0.1594176 -0.2475336 -2.8062456 -0.2735755 0.4707314 -0.2946468 -2.0602355 17 Se -2.8449136 -0.2207541 -0.1382854 -0.1474993 -2.7522334 -0.1820184 -0.0850924 -0.3158802 -2.7276816 18 Se -2.8449136 0.2207541 -0.1382854 0.1474993 -2.7522334 0.1820184 -0.0850924 0.3158802 -2.7276816 19 Se -2.9589391 -0.3442488 -0.1594176 -0.2475336 -2.8062456 0.2735755 -0.4707314 0.2946468 -2.0602355 20 Se -3.2760412 -0.3011597 0.2192048 -0.0886591 -1.6240244 -0.5098171 0.4594692 -0.4016613 -3.1063620 21 Se -3.2760412 -0.3011597 -0.2192048 -0.0886591 -1.6240244 0.5098171 -0.4594692 0.4016613 -3.1063620 22 Se -2.8449136 0.2207541 0.1382854 0.1474993 -2.7522334 -0.1820184 0.0850924 -0.3158802 -2.7276816 23 Se -1.6240244 0.0886591 0.5098171 0.3011597 -3.2760412 0.2192048 0.4016613 0.4594692 -3.1063620 24 Se -1.6240244 0.0886591 -0.5098171 0.3011597 -3.2760412 -0.2192048 -0.4016613 -0.4594692 -3.1063620 25 Tm 4.0807382 -0.2333420 0.0111512 -0.2566372 3.9069383 0.0439633 0.0019742 0.1265189 3.6664481 26 Tm 4.0807382 -0.2333420 -0.0111512 -0.2566372 3.9069383 -0.0439633 -0.0019742 -0.1265189 3.6664481 27 Tm 3.6674974 0.0927909 -0.0000000 -0.3390850 4.0488695 0.0000000 -0.0000000 0.0000000 4.3477623 28 Tm 4.6008583 0.0000000 -0.0000000 -0.0000000 4.2322163 -0.7857361 -0.0000000 -0.4470574 4.1078997 29 Tm 4.0807382 0.2333420 0.0111512 0.2566372 3.9069383 -0.0439633 0.0019742 -0.1265189 3.6664481 30 Tm 3.6674974 -0.0927909 -0.0000000 0.3390850 4.0488695 0.0000000 -0.0000000 0.0000000 4.3477623 31 Tm 4.6008583 0.0000000 -0.0000000 -0.0000000 4.2322163 0.7857361 -0.0000000 0.4470574 4.1078997 32 Tm 4.0807382 0.2333420 -0.0111512 0.2566372 3.9069383 0.0439633 -0.0019742 0.1265189 3.6664481 33 Tm 3.9069383 -0.2566372 0.0439633 -0.2333420 4.0807382 0.0111512 0.1265189 0.0019742 3.6664481 34 Tm 4.2322163 0.0000000 -0.7857361 -0.0000000 4.6008583 0.0000000 -0.4470574 0.0000000 4.1078997 35 Tm 4.0488695 -0.3390850 -0.0000000 0.0927909 3.6674974 0.0000000 -0.0000000 0.0000000 4.3477623 36 Tm 4.2322163 0.0000000 0.7857361 -0.0000000 4.6008583 0.0000000 0.4470574 0.0000000 4.1078997 37 Tm 3.9069383 -0.2566372 -0.0439633 -0.2333420 4.0807382 -0.0111512 -0.1265189 -0.0019742 3.6664481 38 Tm 4.0488695 0.3390850 -0.0000000 -0.0927909 3.6674974 0.0000000 -0.0000000 0.0000000 4.3477623 39 Tm 3.9069383 0.2566372 -0.0439633 0.2333420 4.0807382 0.0111512 -0.1265189 0.0019742 3.6664481 40 Tm 3.9069383 0.2566372 0.0439633 0.2333420 4.0807382 -0.0111512 0.1265189 -0.0019742 3.6664481 ---------------------------------------------------------------------------- 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[ 2, 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[ 8, 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] Computing fc3[ 52, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 09:22:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:22:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.223040185000000 4.223040185000000 12.695717725000000 b 4.223040185000000 -4.223040185000000 12.695717725000000 c 4.223040185000000 4.223040185000000 -12.695717725000000 Atomic positions (fractional): 1 Se 0.24392373164107 0.99823590194327 0.11001281244187 78.960 2 Se 0.67517286020623 0.78649062782042 0.25233755037817 78.960 3 Se 0.88822308950140 0.13391091919919 0.88998718755813 78.960 4 Se 0.86177691049860 0.25176409805673 0.74568782969780 78.960 5 Se 0.50607626835894 0.11608908080081 0.25431217030220 78.960 6 Se 0.07482713979377 0.82716469017194 0.61131776761418 78.960 7 Se 0.53415307744225 0.42283530982806 0.74766244962183 78.960 8 Se 0.91191883815905 0.65477830533562 0.09984748372239 78.960 9 Se 0.21584692255775 0.46350937217958 0.38868223238582 78.960 10 Se 0.34522169466438 0.44506917838677 0.25714053282343 78.960 11 Se 0.55493082161323 0.81207135443666 0.90015251627761 78.960 12 Se 0.53649062782042 0.92517286020623 0.75233755037817 78.960 13 Se 0.17283530982806 0.78415307744225 0.24766244962183 78.960 14 Se 0.74823590194327 0.49392373164107 0.61001281244187 78.960 15 Se 0.18792864556334 0.08808116184095 0.74285946717657 78.960 16 Se 0.57716469017194 0.32482713979377 0.11131776761418 78.960 17 Se 0.88391091919919 0.13822308950140 0.38998718755813 78.960 18 Se 0.00176409805673 0.11177691049860 0.24568782969780 78.960 19 Se 0.21350937217958 0.46584692255775 0.88868223238582 78.960 20 Se 0.19506917838677 0.59522169466438 0.75714053282343 78.960 21 Se 0.83808116184095 0.43792864556334 0.24285946717657 78.960 22 Se 0.86608908080081 0.75607626835894 0.75431217030220 78.960 23 Se 0.40477830533562 0.16191883815905 0.59984748372239 78.960 24 Se 0.56207135443666 0.80493082161323 0.40015251627761 78.960 25 Tm 0.90765772319136 0.78071393302790 0.60957661466211 168.934 26 Tm 0.17113731836579 0.29808110852925 0.39042338533789 168.934 27 Tm 0.58328481396736 0.08328481396736 0.50000000000000 168.934 28 Tm 0.87500000000000 0.51021673019339 0.13521673019339 168.934 29 Tm 0.57886268163421 0.46928606697210 0.62694379016346 168.934 30 Tm 0.16671518603264 0.16671518603264 0.00000000000000 168.934 31 Tm 0.37500000000000 0.73978326980661 0.86478326980661 168.934 32 Tm 0.84234227680864 0.95191889147075 0.37305620983654 168.934 33 Tm 0.53071393302790 0.15765772319136 0.10957661466211 168.934 34 Tm 0.26021673019339 0.12500000000000 0.63521673019339 168.934 35 Tm 0.83328481396736 0.83328481396736 0.00000000000000 168.934 36 Tm 0.48978326980661 0.62500000000000 0.36478326980661 168.934 37 Tm 0.04808110852925 0.42113731836579 0.89042338533789 168.934 38 Tm 0.91671518603264 0.41671518603264 0.50000000000000 168.934 39 Tm 0.21928606697210 0.82886268163421 0.12694379016346 168.934 40 Tm 0.70191889147075 0.09234227680864 0.87305620983654 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.446080370000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.446080370000001 0.000000000000000 c 0.000000000000000 0.000000000000000 25.391435449999999 Atomic positions (fractional): 1 Se 0.93216249137204 0.17785032106983 0.06607341057123 78.960 > 1 2 Se 0.68182765899618 0.57050989138199 0.10466296882424 78.960 > 2 3 Se 0.06783750862796 0.82214967893017 0.06607341057123 78.960 > 3 4 Se 0.06783750862796 0.67785032106983 0.18392658942877 78.960 > 4 5 Se 0.93216249137204 0.32214967893017 0.18392658942877 78.960 > 5 6 Se 0.68182765899618 0.92949010861801 0.14533703117576 78.960 > 6 7 Se 0.31817234100382 0.42949010861801 0.10466296882424 78.960 > 7 8 Se 0.42135347544948 0.67849400827291 0.23342482988614 78.960 > 8 9 Se 0.31817234100382 0.07050989138199 0.14533703117576 78.960 > 9 10 Se 0.17849400827291 0.07864652455052 0.26657517011386 78.960 > 10 11 Se 0.57864652455052 0.32150599172709 0.23342482988614 78.960 > 11 12 Se 0.57050989138199 0.18182765899618 0.35466296882424 78.960 > 12 13 Se 0.42949010861801 0.81817234100382 0.35466296882424 78.960 > 13 14 Se 0.17785032106983 0.43216249137204 0.31607341057123 78.960 > 14 15 Se 0.82150599172709 0.92135347544948 0.26657517011386 78.960 > 15 16 Se 0.92949010861801 0.18182765899618 0.39533703117576 78.960 > 16 17 Se 0.82214967893017 0.56783750862796 0.31607341057123 78.960 > 17 18 Se 0.67785032106983 0.56783750862796 0.43392658942877 78.960 > 18 19 Se 0.07050989138199 0.81817234100382 0.39533703117576 78.960 > 19 20 Se 0.57864652455052 0.17849400827291 0.01657517011386 78.960 > 20 21 Se 0.42135347544948 0.82150599172709 0.01657517011386 78.960 > 21 22 Se 0.32214967893017 0.43216249137204 0.43392658942877 78.960 > 22 23 Se 0.67849400827291 0.92135347544948 0.48342482988614 78.960 > 23 24 Se 0.32150599172709 0.07864652455052 0.48342482988614 78.960 > 24 25 Se 0.43216249137204 0.67785032106983 0.56607341057123 78.960 > 1 26 Se 0.18182765899618 0.07050989138199 0.60466296882424 78.960 > 2 27 Se 0.56783750862796 0.32214967893017 0.56607341057123 78.960 > 3 28 Se 0.56783750862796 0.17785032106983 0.68392658942877 78.960 > 4 29 Se 0.43216249137204 0.82214967893017 0.68392658942877 78.960 > 5 30 Se 0.18182765899618 0.42949010861801 0.64533703117576 78.960 > 6 31 Se 0.81817234100382 0.92949010861801 0.60466296882424 78.960 > 7 32 Se 0.92135347544948 0.17849400827291 0.73342482988614 78.960 > 8 33 Se 0.81817234100382 0.57050989138199 0.64533703117576 78.960 > 9 34 Se 0.67849400827291 0.57864652455052 0.76657517011386 78.960 > 10 35 Se 0.07864652455052 0.82150599172709 0.73342482988614 78.960 > 11 36 Se 0.07050989138199 0.68182765899618 0.85466296882424 78.960 > 12 37 Se 0.92949010861801 0.31817234100382 0.85466296882424 78.960 > 13 38 Se 0.67785032106983 0.93216249137204 0.81607341057123 78.960 > 14 39 Se 0.32150599172709 0.42135347544948 0.76657517011386 78.960 > 15 40 Se 0.42949010861801 0.68182765899618 0.89533703117576 78.960 > 16 41 Se 0.32214967893017 0.06783750862796 0.81607341057123 78.960 > 17 42 Se 0.17785032106983 0.06783750862796 0.93392658942877 78.960 > 18 43 Se 0.57050989138199 0.31817234100382 0.89533703117576 78.960 > 19 44 Se 0.07864652455052 0.67849400827291 0.51657517011386 78.960 > 20 45 Se 0.92135347544948 0.32150599172709 0.51657517011386 78.960 > 21 46 Se 0.82214967893017 0.93216249137204 0.93392658942877 78.960 > 22 47 Se 0.17849400827291 0.42135347544948 0.98342482988614 78.960 > 23 48 Se 0.82150599172709 0.57864652455052 0.98342482988614 78.960 > 24 49 Tm 0.74131641224933 0.86826020241279 0.03939752077858 168.934 > 49 50 Tm 0.25868358775067 0.13173979758721 0.03939752077858 168.934 > 50 51 Tm 0.00000000000000 0.50000000000000 0.08328481396736 168.934 > 51 52 Tm 0.38521673019339 0.75000000000000 0.12500000000000 168.934 > 52 53 Tm 0.25868358775067 0.36826020241279 0.21060247922142 168.934 > 53 54 Tm 0.00000000000000 0.00000000000000 0.16671518603264 168.934 > 54 55 Tm 0.61478326980661 0.25000000000000 0.12500000000000 168.934 > 55 56 Tm 0.74131641224933 0.63173979758721 0.21060247922142 168.934 > 56 57 Tm 0.86826020241279 0.24131641224933 0.28939752077858 168.934 > 57 58 Tm 0.75000000000000 0.88521673019339 0.37500000000000 168.934 > 58 59 Tm 0.50000000000000 0.50000000000000 0.33328481396736 168.934 > 59 60 Tm 0.25000000000000 0.11478326980661 0.37500000000000 168.934 > 60 61 Tm 0.13173979758721 0.75868358775067 0.28939752077858 168.934 > 61 62 Tm 0.00000000000000 0.50000000000000 0.41671518603264 168.934 > 62 63 Tm 0.36826020241279 0.75868358775067 0.46060247922142 168.934 > 63 64 Tm 0.63173979758721 0.24131641224933 0.46060247922142 168.934 > 64 65 Tm 0.24131641224933 0.36826020241279 0.53939752077858 168.934 > 49 66 Tm 0.75868358775067 0.63173979758721 0.53939752077858 168.934 > 50 67 Tm 0.50000000000000 0.00000000000000 0.58328481396736 168.934 > 51 68 Tm 0.88521673019339 0.25000000000000 0.62500000000000 168.934 > 52 69 Tm 0.75868358775067 0.86826020241279 0.71060247922142 168.934 > 53 70 Tm 0.50000000000000 0.50000000000000 0.66671518603264 168.934 > 54 71 Tm 0.11478326980661 0.75000000000000 0.62500000000000 168.934 > 55 72 Tm 0.24131641224933 0.13173979758721 0.71060247922142 168.934 > 56 73 Tm 0.36826020241279 0.74131641224933 0.78939752077858 168.934 > 57 74 Tm 0.25000000000000 0.38521673019339 0.87500000000000 168.934 > 58 75 Tm 0.00000000000000 0.00000000000000 0.83328481396736 168.934 > 59 76 Tm 0.75000000000000 0.61478326980661 0.87500000000000 168.934 > 60 77 Tm 0.63173979758721 0.25868358775067 0.78939752077858 168.934 > 61 78 Tm 0.50000000000000 0.00000000000000 0.91671518603264 168.934 > 62 79 Tm 0.86826020241279 0.25868358775067 0.96060247922142 168.934 > 63 80 Tm 0.13173979758721 0.74131641224933 0.96060247922142 168.934 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.8619201 0.0000000 0.0000000 0.0000000 10.8619201 0.0000000 0.0000000 0.0000000 10.5022805 -------------------------- Born effective charges -------------------------- 1 Se -2.7522334 -0.1474993 0.1820184 -0.2207541 -2.8449136 0.1382854 0.3158802 0.0850924 -2.7276816 2 Se -2.8062456 0.2475336 0.2735755 0.3442488 -2.9589391 0.1594176 0.2946468 0.4707314 -2.0602355 3 Se -2.7522334 -0.1474993 -0.1820184 -0.2207541 -2.8449136 -0.1382854 -0.3158802 -0.0850924 -2.7276816 4 Se -2.7522334 0.1474993 0.1820184 0.2207541 -2.8449136 -0.1382854 0.3158802 -0.0850924 -2.7276816 5 Se -2.7522334 0.1474993 -0.1820184 0.2207541 -2.8449136 0.1382854 -0.3158802 0.0850924 -2.7276816 6 Se -2.8062456 -0.2475336 -0.2735755 -0.3442488 -2.9589391 0.1594176 -0.2946468 0.4707314 -2.0602355 7 Se -2.8062456 0.2475336 -0.2735755 0.3442488 -2.9589391 -0.1594176 -0.2946468 -0.4707314 -2.0602355 8 Se -3.2760412 0.3011597 0.2192048 0.0886591 -1.6240244 0.5098171 0.4594692 0.4016613 -3.1063620 9 Se -2.8062456 -0.2475336 0.2735755 -0.3442488 -2.9589391 -0.1594176 0.2946468 -0.4707314 -2.0602355 10 Se -1.6240244 -0.0886591 -0.5098171 -0.3011597 -3.2760412 0.2192048 -0.4016613 0.4594692 -3.1063620 11 Se -3.2760412 0.3011597 -0.2192048 0.0886591 -1.6240244 -0.5098171 -0.4594692 -0.4016613 -3.1063620 12 Se -2.9589391 0.3442488 0.1594176 0.2475336 -2.8062456 0.2735755 0.4707314 0.2946468 -2.0602355 13 Se -2.9589391 0.3442488 -0.1594176 0.2475336 -2.8062456 -0.2735755 -0.4707314 -0.2946468 -2.0602355 14 Se -2.8449136 -0.2207541 0.1382854 -0.1474993 -2.7522334 0.1820184 0.0850924 0.3158802 -2.7276816 15 Se -1.6240244 -0.0886591 0.5098171 -0.3011597 -3.2760412 -0.2192048 0.4016613 -0.4594692 -3.1063620 16 Se -2.9589391 -0.3442488 0.1594176 -0.2475336 -2.8062456 -0.2735755 0.4707314 -0.2946468 -2.0602355 17 Se -2.8449136 -0.2207541 -0.1382854 -0.1474993 -2.7522334 -0.1820184 -0.0850924 -0.3158802 -2.7276816 18 Se -2.8449136 0.2207541 -0.1382854 0.1474993 -2.7522334 0.1820184 -0.0850924 0.3158802 -2.7276816 19 Se -2.9589391 -0.3442488 -0.1594176 -0.2475336 -2.8062456 0.2735755 -0.4707314 0.2946468 -2.0602355 20 Se -3.2760412 -0.3011597 0.2192048 -0.0886591 -1.6240244 -0.5098171 0.4594692 -0.4016613 -3.1063620 21 Se -3.2760412 -0.3011597 -0.2192048 -0.0886591 -1.6240244 0.5098171 -0.4594692 0.4016613 -3.1063620 22 Se -2.8449136 0.2207541 0.1382854 0.1474993 -2.7522334 -0.1820184 0.0850924 -0.3158802 -2.7276816 23 Se -1.6240244 0.0886591 0.5098171 0.3011597 -3.2760412 0.2192048 0.4016613 0.4594692 -3.1063620 24 Se -1.6240244 0.0886591 -0.5098171 0.3011597 -3.2760412 -0.2192048 -0.4016613 -0.4594692 -3.1063620 25 Tm 4.0807382 -0.2333420 0.0111512 -0.2566372 3.9069383 0.0439633 0.0019742 0.1265189 3.6664481 26 Tm 4.0807382 -0.2333420 -0.0111512 -0.2566372 3.9069383 -0.0439633 -0.0019742 -0.1265189 3.6664481 27 Tm 3.6674974 0.0927909 -0.0000000 -0.3390850 4.0488695 0.0000000 -0.0000000 0.0000000 4.3477623 28 Tm 4.6008583 0.0000000 -0.0000000 -0.0000000 4.2322163 -0.7857361 -0.0000000 -0.4470574 4.1078997 29 Tm 4.0807382 0.2333420 0.0111512 0.2566372 3.9069383 -0.0439633 0.0019742 -0.1265189 3.6664481 30 Tm 3.6674974 -0.0927909 -0.0000000 0.3390850 4.0488695 0.0000000 -0.0000000 0.0000000 4.3477623 31 Tm 4.6008583 0.0000000 -0.0000000 -0.0000000 4.2322163 0.7857361 -0.0000000 0.4470574 4.1078997 32 Tm 4.0807382 0.2333420 -0.0111512 0.2566372 3.9069383 0.0439633 -0.0019742 0.1265189 3.6664481 33 Tm 3.9069383 -0.2566372 0.0439633 -0.2333420 4.0807382 0.0111512 0.1265189 0.0019742 3.6664481 34 Tm 4.2322163 0.0000000 -0.7857361 -0.0000000 4.6008583 0.0000000 -0.4470574 0.0000000 4.1078997 35 Tm 4.0488695 -0.3390850 -0.0000000 0.0927909 3.6674974 0.0000000 -0.0000000 0.0000000 4.3477623 36 Tm 4.2322163 0.0000000 0.7857361 -0.0000000 4.6008583 0.0000000 0.4470574 0.0000000 4.1078997 37 Tm 3.9069383 -0.2566372 -0.0439633 -0.2333420 4.0807382 -0.0111512 -0.1265189 -0.0019742 3.6664481 38 Tm 4.0488695 0.3390850 -0.0000000 -0.0927909 3.6674974 0.0000000 -0.0000000 0.0000000 4.3477623 39 Tm 3.9069383 0.2566372 -0.0439633 0.2333420 4.0807382 0.0111512 -0.1265189 0.0019742 3.6664481 40 Tm 3.9069383 0.2566372 0.0439633 0.2333420 4.0807382 -0.0111512 0.1265189 -0.0019742 3.6664481 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 303, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.239 ( -0.000 -0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.384 ( -0.000 -0.000 0.000) 0.000 1.468 ( -0.000 -0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.677 ( -0.000 -0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.749 ( -0.000 -0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 -0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.989 ( -0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.123 ( -0.000 -0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.189 ( -0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 -0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.612 ( -0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.652 ( -0.000 -0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.811 ( -0.000 -0.000 0.000) 0.000 2.913 ( -0.000 0.000 0.000) 0.000 2.913 ( 0.000 -0.000 0.000) 0.000 2.939 ( -0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.171 ( -0.000 -0.000 0.000) 0.000 3.175 ( 0.000 -0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 -0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 -0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.302 ( -0.000 0.000 0.000) 0.000 4.302 ( 0.000 -0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.409 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 0.000) 0.000 4.532 ( -0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.654 ( -0.000 -0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.745 ( -0.000 0.000 0.000) 0.000 4.814 ( 0.000 -0.000 0.000) 0.000 4.816 ( 0.000 0.000 0.000) 0.000 4.816 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.863 ( 0.000 0.000 0.000) 0.000 4.863 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 -0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 5.102 ( -0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.287 ( 0.000 0.000 0.000) 0.000 5.305 ( 0.000 0.000 0.000) 0.000 5.305 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 -0.000 0.000) 0.000 5.469 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.644 ( 0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.666 ( 0.000 0.000 0.000) 0.000 5.666 ( 0.000 0.000 0.000) 0.000 5.698 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.800 ( -0.000 -0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.861 ( -0.000 0.000 0.000) 0.000 5.877 ( 0.000 -0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 6.033 ( 0.000 -0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -0.000 -0.000 -0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 1.149 ( -0.000 -0.000 -0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.521 ( -0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.667 ( -0.000 -0.000 -0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 -0.000 -0.000) 0.000 1.873 ( -0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.227 ( -0.000 -0.000 -0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.313 ( -0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 -0.000 -0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.510 ( -0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 -0.000 -0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.778 ( -0.000 -0.000 -0.000) 0.000 2.821 ( 1.764 -0.000 -0.852) 1.959 2.821 ( -1.764 0.000 0.852) 1.959 2.860 ( -0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 -0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 2.965 ( -0.000 0.000 0.000) 0.000 2.970 ( -0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 -0.000) 0.000 3.636 ( -0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.763 ( -0.000 -0.000 -0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.126 ( -0.000 -0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 -0.000 -0.000) 0.000 4.314 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 -0.000 -0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.564 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 -0.000 -0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.721 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 4.840 ( -0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 -0.000 -0.000) 0.000 5.198 ( 0.000 -0.000 -0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 -0.000 -0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 5.295 ( 0.000 0.000 -0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.412 ( -0.000 -0.000 -0.000) 0.000 5.415 ( 0.000 0.000 0.000) 0.000 5.429 ( -0.000 -0.000 0.000) 0.000 5.472 ( 0.000 0.000 -0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 5.793 ( 0.000 0.000 0.000) 0.000 5.811 ( -0.000 0.000 0.000) 0.000 5.846 ( -0.000 0.000 0.000) 0.000 5.851 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.082 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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| 0.520 ( 12.760 12.760 0.000) 18.046 0.560 ( 13.091 13.091 0.000) 18.513 0.922 ( 20.944 20.944 0.000) 29.619 1.196 ( -0.483 -0.483 0.000) 0.682 1.328 ( 3.965 3.965 0.000) 5.607 1.356 ( 0.681 0.681 0.000) 0.964 1.449 ( 1.453 1.453 0.000) 2.055 1.551 ( -2.364 -2.364 0.000) 3.343 1.610 ( -1.408 -1.408 0.000) 1.991 1.649 ( -0.352 -0.352 0.000) 0.498 1.691 ( -0.946 -0.946 0.000) 1.338 1.719 ( -0.860 -0.860 0.000) 1.217 1.733 ( 5.152 5.152 0.000) 7.286 1.760 ( 0.513 0.513 0.000) 0.726 1.860 ( 1.414 1.414 0.000) 2.000 1.880 ( 1.476 1.476 0.000) 2.088 1.932 ( -0.263 -0.263 0.000) 0.372 1.955 ( -0.036 -0.036 0.000) 0.051 2.022 ( 0.995 0.995 0.000) 1.407 2.039 ( 1.565 1.565 0.000) 2.214 2.109 ( 1.253 1.253 0.000) 1.772 2.148 ( 1.981 1.981 0.000) 2.801 2.210 ( 1.499 1.499 0.000) 2.120 2.265 ( 2.059 2.059 0.000) 2.912 2.297 ( 3.885 3.885 0.000) 5.494 2.301 ( 2.182 2.182 0.000) 3.086 2.365 ( 2.992 2.992 0.000) 4.231 2.410 ( 1.392 1.392 0.000) 1.969 2.415 ( 6.084 6.084 0.000) 8.604 2.460 ( 1.654 1.654 0.000) 2.340 2.508 ( 0.334 0.334 0.000) 0.473 2.596 ( -0.336 -0.336 0.000) 0.475 2.601 ( 0.179 0.179 0.000) 0.254 2.692 ( -1.960 -1.960 0.000) 2.772 2.716 ( 1.854 1.854 0.000) 2.622 2.739 ( 0.203 0.203 0.000) 0.287 2.794 ( 0.695 0.695 0.000) 0.982 2.801 ( 0.491 0.491 0.000) 0.694 2.853 ( 1.685 1.685 0.000) 2.383 2.887 ( -1.366 -1.366 0.000) 1.932 2.956 ( 1.003 1.003 0.000) 1.419 2.974 ( 1.079 1.079 0.000) 1.525 2.981 ( 1.503 1.503 0.000) 2.126 3.040 ( -3.066 -3.066 0.000) 4.336 3.043 ( -0.449 -0.449 0.000) 0.635 3.068 ( -0.915 -0.915 0.000) 1.293 3.101 ( -0.499 -0.499 0.000) 0.705 3.125 ( -1.723 -1.723 0.000) 2.437 3.168 ( -0.615 -0.615 0.000) 0.869 3.175 ( 1.042 1.042 0.000) 1.474 3.223 ( 1.376 1.376 0.000) 1.946 3.283 ( -0.152 -0.152 0.000) 0.215 3.418 ( 1.487 1.487 0.000) 2.103 3.473 ( 1.295 1.295 0.000) 1.832 3.509 ( -3.388 -3.388 0.000) 4.791 3.568 ( -0.649 -0.649 0.000) 0.918 3.717 ( -0.095 -0.095 0.000) 0.134 3.755 ( -1.520 -1.520 0.000) 2.150 3.838 ( -1.551 -1.551 0.000) 2.193 3.895 ( 0.180 0.180 0.000) 0.254 3.920 ( -1.559 -1.559 0.000) 2.205 3.967 ( -1.855 -1.855 0.000) 2.624 3.993 ( -1.436 -1.436 0.000) 2.031 4.016 ( -2.532 -2.532 0.000) 3.581 4.046 ( -3.902 -3.902 0.000) 5.518 4.117 ( -6.823 -6.823 0.000) 9.649 4.196 ( -5.077 -5.077 0.000) 7.181 4.197 ( -4.765 -4.765 0.000) 6.739 4.232 ( -4.637 -4.637 0.000) 6.558 4.255 ( -3.858 -3.858 0.000) 5.457 4.309 ( -3.726 -3.726 0.000) 5.270 4.320 ( -3.343 -3.343 0.000) 4.728 4.360 ( -5.304 -5.304 0.000) 7.501 4.363 ( -4.543 -4.543 0.000) 6.425 4.447 ( -2.900 -2.900 0.000) 4.101 4.448 ( -2.560 -2.560 0.000) 3.620 4.516 ( -1.437 -1.437 0.000) 2.032 4.545 ( -0.488 -0.488 0.000) 0.690 4.567 ( -0.283 -0.283 0.000) 0.400 4.586 ( -0.838 -0.838 0.000) 1.185 4.595 ( -2.526 -2.526 0.000) 3.573 4.620 ( -1.195 -1.195 0.000) 1.689 4.720 ( -1.213 -1.213 0.000) 1.716 4.736 ( -0.608 -0.608 0.000) 0.860 4.750 ( -0.480 -0.480 0.000) 0.679 4.805 ( -0.152 -0.152 0.000) 0.214 4.808 ( 0.184 0.184 0.000) 0.260 4.841 ( 3.142 3.142 0.000) 4.444 4.955 ( 2.005 2.005 0.000) 2.836 4.961 ( 4.127 4.127 0.000) 5.836 5.036 ( 2.621 2.621 0.000) 3.707 5.101 ( 6.258 6.258 0.000) 8.850 5.129 ( 1.923 1.923 0.000) 2.719 5.132 ( 0.321 0.321 0.000) 0.454 5.209 ( 3.279 3.279 0.000) 4.637 5.265 ( 4.227 4.227 0.000) 5.978 5.295 ( 0.387 0.387 0.000) 0.547 5.310 ( 2.381 2.381 0.000) 3.367 5.349 ( 1.309 1.309 0.000) 1.851 5.349 ( 0.653 0.653 0.000) 0.924 5.464 ( 2.115 2.115 0.000) 2.991 5.484 ( -0.884 -0.884 0.000) 1.250 5.502 ( 2.058 2.058 0.000) 2.910 5.534 ( 2.519 2.519 0.000) 3.562 5.546 ( 1.148 1.148 0.000) 1.623 5.594 ( -2.447 -2.447 0.000) 3.461 5.618 ( -0.594 -0.594 0.000) 0.839 5.669 ( 0.093 0.093 0.000) 0.131 5.677 ( 0.008 0.008 0.000) 0.012 5.717 ( 0.264 0.264 0.000) 0.373 5.740 ( 1.904 1.904 0.000) 2.693 5.790 ( 1.384 1.384 0.000) 1.957 5.819 ( 0.838 0.838 0.000) 1.185 5.853 ( -0.529 -0.529 0.000) 0.748 5.853 ( -0.146 -0.146 0.000) 0.206 5.878 ( 0.547 0.547 0.000) 0.774 5.923 ( 0.031 0.031 0.000) 0.044 5.997 ( -1.505 -1.505 0.000) 2.129 6.102 ( -0.890 -0.890 0.000) 1.258 6.145 ( -2.559 -2.559 0.000) 3.620 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -8.873 10.168 -5.662) 14.635 0.917 ( -11.542 5.698 -7.463) 14.879 1.137 ( 0.579 4.584 1.899) 4.996 1.247 ( -4.184 3.293 5.489) 7.647 1.346 ( 1.431 2.203 0.578) 2.690 1.411 ( 0.507 -0.681 1.433) 1.666 1.484 ( 1.297 -0.100 3.705) 3.926 1.520 ( 0.286 -0.097 0.514) 0.596 1.587 ( -5.864 4.174 -5.156) 8.854 1.648 ( -0.757 1.782 -1.168) 2.261 1.660 ( -0.836 1.439 -2.865) 3.313 1.714 ( 0.665 0.408 -2.093) 2.234 1.751 ( -0.345 2.763 -0.564) 2.841 1.820 ( -0.417 0.533 -0.048) 0.679 1.857 ( -0.321 1.007 0.554) 1.193 1.927 ( -1.999 2.906 0.017) 3.527 1.960 ( -0.293 4.662 -0.724) 4.727 2.010 ( -3.165 -1.775 -1.875) 4.085 2.035 ( -2.589 0.563 -0.291) 2.665 2.114 ( -6.191 -0.407 -1.341) 6.348 2.154 ( -4.763 2.792 3.344) 6.455 2.193 ( -1.748 3.553 -0.130) 3.962 2.260 ( -1.557 0.639 -0.437) 1.739 2.302 ( -2.273 2.357 0.464) 3.308 2.344 ( -3.131 1.738 0.230) 3.588 2.376 ( -1.650 2.182 2.751) 3.879 2.419 ( -2.816 -0.152 1.539) 3.213 2.430 ( -0.732 2.752 0.508) 2.893 2.474 ( -3.694 1.367 1.586) 4.246 2.499 ( -3.166 1.065 1.201) 3.550 2.548 ( -1.620 2.685 2.245) 3.857 2.568 ( -2.053 2.169 2.012) 3.601 2.606 ( -2.815 3.263 0.369) 4.325 2.654 ( -5.645 1.200 1.396) 5.938 2.711 ( -0.394 0.671 -0.167) 0.796 2.741 ( -1.475 0.267 1.402) 2.053 2.803 ( -2.090 -0.730 0.974) 2.419 2.827 ( 1.280 0.348 0.449) 1.401 2.842 ( 1.532 -0.799 -0.780) 1.896 2.895 ( -0.038 -0.491 0.618) 0.790 2.941 ( 3.537 0.592 -1.252) 3.798 2.963 ( 1.623 0.941 0.234) 1.891 2.984 ( 2.426 -0.134 -0.397) 2.462 3.011 ( 1.573 0.519 -0.554) 1.746 3.021 ( 1.242 0.990 -0.498) 1.665 3.045 ( 0.759 0.656 0.040) 1.004 3.094 ( 1.871 0.038 -0.951) 2.099 3.109 ( 1.117 0.294 0.108) 1.160 3.158 ( -0.068 0.096 -0.736) 0.746 3.223 ( -0.128 -0.741 -1.928) 2.069 3.246 ( -1.103 0.473 0.274) 1.231 3.300 ( 0.313 -1.988 -0.761) 2.152 3.384 ( 1.054 0.507 1.614) 1.993 3.450 ( -1.933 -1.861 0.999) 2.863 3.556 ( -0.472 -1.095 -2.531) 2.798 3.594 ( -0.626 -2.058 -0.958) 2.355 3.672 ( 3.475 -0.150 1.304) 3.715 3.701 ( 2.024 0.396 0.501) 2.123 3.781 ( 3.323 -1.202 0.064) 3.534 3.837 ( 3.761 -0.204 0.395) 3.787 3.866 ( 3.226 1.156 0.957) 3.558 3.887 ( 3.100 -1.532 -0.786) 3.546 3.942 ( 5.343 -0.254 -2.210) 5.788 3.963 ( 2.817 -1.935 -0.675) 3.483 3.988 ( 2.704 -3.200 0.342) 4.203 4.029 ( 6.462 -1.890 0.187) 6.736 4.085 ( 1.517 -4.968 -0.669) 5.238 4.121 ( 1.376 -5.509 -0.056) 5.679 4.156 ( 3.524 -7.018 -1.347) 7.968 4.195 ( 2.736 -3.351 -0.314) 4.338 4.214 ( 3.569 -7.781 1.162) 8.640 4.235 ( 2.312 -5.997 2.909) 7.055 4.302 ( 0.688 -6.694 -0.605) 6.756 4.334 ( 0.987 -7.733 0.456) 7.809 4.392 ( 0.760 -4.584 -0.489) 4.672 4.433 ( 0.789 -7.358 0.100) 7.400 4.461 ( 2.842 -0.581 1.498) 3.265 4.516 ( -0.241 0.450 1.020) 1.141 4.545 ( 0.684 -1.901 1.376) 2.444 4.553 ( -0.680 1.042 -1.637) 2.057 4.576 ( 0.171 -0.202 -0.867) 0.906 4.650 ( -0.315 0.821 -2.658) 2.800 4.682 ( 0.489 -0.294 0.436) 0.718 4.713 ( 0.011 0.513 0.633) 0.814 4.745 ( 1.167 0.696 0.181) 1.371 4.785 ( 2.488 1.166 0.665) 2.827 4.801 ( -0.488 0.283 2.972) 3.025 4.852 ( -0.253 -0.453 -0.979) 1.108 5.006 ( -1.325 3.774 -1.244) 4.189 5.051 ( -1.162 4.163 -0.389) 4.339 5.085 ( -2.788 3.044 -0.671) 4.182 5.168 ( -2.891 2.479 0.646) 3.863 5.174 ( -3.751 2.120 0.415) 4.329 5.218 ( -2.260 2.411 0.662) 3.370 5.244 ( -2.661 2.699 -0.209) 3.796 5.276 ( -1.289 2.389 1.292) 3.006 5.314 ( -0.148 -0.092 2.226) 2.233 5.335 ( -1.183 0.727 1.044) 1.738 5.367 ( -0.087 4.010 -0.514) 4.044 5.398 ( -1.883 2.668 -1.991) 3.825 5.441 ( 1.943 1.956 -1.055) 2.952 5.504 ( 0.285 2.167 -0.101) 2.188 5.519 ( 1.166 -0.852 -1.466) 2.058 5.545 ( 1.712 1.558 -0.564) 2.383 5.585 ( -0.745 1.281 -2.121) 2.587 5.609 ( -0.006 -0.120 -0.381) 0.400 5.634 ( 0.195 0.489 -0.412) 0.668 5.644 ( 0.505 0.691 0.994) 1.312 5.686 ( 0.675 -0.701 -1.014) 1.406 5.745 ( -2.420 -0.080 -0.743) 2.533 5.783 ( -0.876 0.142 0.594) 1.068 5.789 ( -1.156 0.834 0.881) 1.675 5.818 ( -0.679 -0.234 0.063) 0.721 5.854 ( -0.003 0.427 -0.158) 0.456 5.869 ( -1.358 0.482 -0.095) 1.444 5.909 ( -0.078 -0.305 0.443) 0.543 5.925 ( -1.512 -0.688 -0.388) 1.705 5.991 ( -2.824 -1.075 0.059) 3.022 6.049 ( 3.276 -0.768 1.035) 3.521 6.096 ( 1.637 -2.958 0.821) 3.479 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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| 0.991 ( 10.897 10.897 0.000) 15.411 1.008 ( 9.452 9.452 0.000) 13.366 1.221 ( 1.362 1.362 0.000) 1.927 1.311 ( 0.541 0.541 0.000) 0.765 1.418 ( -0.393 -0.393 0.000) 0.556 1.421 ( 1.885 1.885 0.000) 2.666 1.498 ( -1.798 -1.798 0.000) 2.543 1.518 ( -2.305 -2.305 0.000) 3.260 1.602 ( -0.932 -0.932 0.000) 1.318 1.684 ( 1.315 1.315 0.000) 1.859 1.696 ( 0.874 0.874 0.000) 1.236 1.728 ( -4.401 -4.401 0.000) 6.224 1.787 ( 10.516 10.516 0.000) 14.871 1.855 ( 4.203 4.203 0.000) 5.945 1.873 ( -0.562 -0.562 0.000) 0.795 1.930 ( -0.230 -0.230 0.000) 0.325 1.962 ( 3.758 3.758 0.000) 5.315 2.040 ( 1.289 1.289 0.000) 1.823 2.101 ( 2.372 2.372 0.000) 3.355 2.110 ( 4.512 4.512 0.000) 6.381 2.265 ( 2.929 2.929 0.000) 4.143 2.272 ( 1.718 1.718 0.000) 2.430 2.291 ( 4.566 4.566 0.000) 6.457 2.332 ( 2.533 2.533 0.000) 3.582 2.397 ( 1.206 1.206 0.000) 1.705 2.425 ( 1.302 1.302 0.000) 1.842 2.478 ( 2.155 2.155 0.000) 3.048 2.486 ( 0.337 0.337 0.000) 0.476 2.522 ( 3.743 3.743 0.000) 5.294 2.550 ( 3.868 3.868 0.000) 5.470 2.596 ( -0.436 -0.436 0.000) 0.616 2.616 ( 0.373 0.373 0.000) 0.527 2.633 ( 2.744 2.744 0.000) 3.881 2.683 ( 1.391 1.391 0.000) 1.968 2.767 ( 2.526 2.526 0.000) 3.572 2.798 ( 0.545 0.545 0.000) 0.771 2.822 ( -0.885 -0.885 0.000) 1.252 2.839 ( 1.809 1.809 0.000) 2.559 2.869 ( 1.305 1.305 0.000) 1.846 2.873 ( -0.665 -0.665 0.000) 0.940 2.916 ( -0.919 -0.919 0.000) 1.300 2.968 ( -0.114 -0.114 0.000) 0.162 3.002 ( -1.051 -1.051 0.000) 1.486 3.004 ( -1.271 -1.271 0.000) 1.797 3.023 ( 1.388 1.388 0.000) 1.963 3.074 ( 0.066 0.066 0.000) 0.094 3.083 ( 0.588 0.588 0.000) 0.831 3.086 ( -0.699 -0.699 0.000) 0.989 3.117 ( -1.600 -1.600 0.000) 2.263 3.212 ( -1.539 -1.539 0.000) 2.177 3.238 ( 2.063 2.063 0.000) 2.918 3.300 ( 2.097 2.097 0.000) 2.966 3.418 ( -2.153 -2.153 0.000) 3.044 3.420 ( -1.172 -1.172 0.000) 1.657 3.519 ( -0.052 -0.052 0.000) 0.074 3.523 ( -2.192 -2.192 0.000) 3.100 3.677 ( -1.664 -1.664 0.000) 2.353 3.710 ( -2.080 -2.080 0.000) 2.942 3.728 ( -1.508 -1.508 0.000) 2.132 3.746 ( -6.825 -6.825 0.000) 9.652 3.857 ( -1.825 -1.825 0.000) 2.581 3.857 ( -2.474 -2.474 0.000) 3.499 3.894 ( -3.573 -3.573 0.000) 5.054 3.922 ( -1.704 -1.704 0.000) 2.409 3.935 ( -1.730 -1.730 0.000) 2.447 3.946 ( -1.251 -1.251 0.000) 1.769 3.992 ( -4.182 -4.182 0.000) 5.914 4.020 ( -3.973 -3.973 0.000) 5.618 4.050 ( -4.561 -4.561 0.000) 6.451 4.053 ( -4.157 -4.157 0.000) 5.878 4.123 ( -4.763 -4.763 0.000) 6.736 4.142 ( -3.965 -3.965 0.000) 5.607 4.188 ( -2.789 -2.789 0.000) 3.944 4.276 ( -0.831 -0.831 0.000) 1.175 4.315 ( -3.167 -3.167 0.000) 4.479 4.331 ( -2.591 -2.591 0.000) 3.665 4.455 ( -1.233 -1.233 0.000) 1.744 4.485 ( -2.040 -2.040 0.000) 2.884 4.557 ( 0.165 0.165 0.000) 0.233 4.575 ( 0.369 0.369 0.000) 0.522 4.601 ( 1.369 1.369 0.000) 1.937 4.630 ( 0.725 0.725 0.000) 1.026 4.649 ( -0.448 -0.448 0.000) 0.633 4.702 ( -1.029 -1.029 0.000) 1.456 4.740 ( 0.020 0.020 0.000) 0.028 4.786 ( -1.058 -1.058 0.000) 1.496 4.820 ( -0.921 -0.921 0.000) 1.303 4.848 ( -2.383 -2.383 0.000) 3.369 5.073 ( 4.491 4.491 0.000) 6.352 5.108 ( 2.970 2.970 0.000) 4.200 5.164 ( 2.132 2.132 0.000) 3.015 5.176 ( 3.219 3.219 0.000) 4.553 5.222 ( 2.162 2.162 0.000) 3.058 5.272 ( -0.704 -0.704 0.000) 0.995 5.306 ( 3.669 3.669 0.000) 5.188 5.346 ( 1.205 1.205 0.000) 1.704 5.356 ( 2.905 2.905 0.000) 4.109 5.362 ( -0.051 -0.051 0.000) 0.072 5.420 ( 0.045 0.045 0.000) 0.064 5.451 ( 1.024 1.024 0.000) 1.448 5.465 ( -0.433 -0.433 0.000) 0.613 5.476 ( 2.017 2.017 0.000) 2.852 5.506 ( 0.205 0.205 0.000) 0.290 5.551 ( -1.219 -1.219 0.000) 1.724 5.573 ( -0.135 -0.135 0.000) 0.191 5.613 ( 1.764 1.764 0.000) 2.495 5.623 ( -0.093 -0.093 0.000) 0.131 5.663 ( -0.492 -0.492 0.000) 0.696 5.679 ( 0.030 0.030 0.000) 0.043 5.750 ( 0.981 0.981 0.000) 1.387 5.764 ( -0.488 -0.488 0.000) 0.690 5.807 ( -0.954 -0.954 0.000) 1.349 5.833 ( 1.230 1.230 0.000) 1.739 5.860 ( 0.251 0.251 0.000) 0.355 5.887 ( -1.068 -1.068 0.000) 1.511 5.891 ( 0.898 0.898 0.000) 1.270 5.928 ( 1.945 1.945 0.000) 2.751 5.980 ( 0.516 0.516 0.000) 0.730 6.047 ( -1.803 -1.803 0.000) 2.550 6.062 ( -1.010 -1.010 0.000) 1.428 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -2.215 -2.215 0.000) 3.133 1.261 ( 2.215 2.215 0.000) 3.133 1.307 ( -1.058 -1.058 0.000) 1.496 1.307 ( 1.058 1.058 0.000) 1.496 1.406 ( -2.325 -2.325 0.000) 3.288 1.406 ( 2.325 2.325 0.000) 3.288 1.445 ( -1.321 -1.321 0.000) 1.869 1.445 ( 1.321 1.321 0.000) 1.869 1.554 ( -0.756 -0.756 0.000) 1.068 1.554 ( 0.756 0.756 0.000) 1.068 1.715 ( -0.433 -0.433 0.000) 0.612 1.715 ( 0.433 0.433 0.000) 0.612 1.897 ( -0.801 -0.801 0.000) 1.132 1.897 ( 0.801 0.801 0.000) 1.132 1.960 ( -1.362 -1.362 0.000) 1.926 1.960 ( 1.362 1.362 0.000) 1.926 2.146 ( -2.348 -2.348 0.000) 3.320 2.146 ( 2.348 2.348 0.000) 3.320 2.213 ( -6.803 -6.803 0.000) 9.621 2.213 ( 6.803 6.803 0.000) 9.621 2.238 ( -1.627 -1.627 0.000) 2.301 2.238 ( 1.627 1.627 0.000) 2.301 2.337 ( -2.066 -2.066 0.000) 2.922 2.337 ( 2.066 2.066 0.000) 2.922 2.461 ( -0.006 -0.006 0.000) 0.008 2.461 ( 0.006 0.006 0.000) 0.008 2.539 ( -0.086 -0.086 0.000) 0.121 2.539 ( 0.086 0.086 0.000) 0.121 2.589 ( -1.612 -1.612 0.000) 2.280 2.589 ( 1.612 1.612 0.000) 2.280 2.639 ( -1.342 -1.342 0.000) 1.898 2.639 ( 1.342 1.342 0.000) 1.898 2.744 ( -4.096 -4.096 0.000) 5.793 2.744 ( 4.096 4.096 0.000) 5.793 2.816 ( -0.555 -0.555 0.000) 0.785 2.816 ( 0.555 0.555 0.000) 0.785 2.842 ( -2.728 -2.728 0.000) 3.858 2.842 ( 2.728 2.728 0.000) 3.858 2.869 ( -2.584 -2.584 0.000) 3.654 2.869 ( 2.584 2.584 0.000) 3.654 2.950 ( -0.883 -0.883 0.000) 1.248 2.950 ( 0.883 0.883 0.000) 1.248 2.953 ( -0.793 -0.793 0.000) 1.121 2.953 ( 0.793 0.793 0.000) 1.121 3.049 ( -0.653 -0.653 0.000) 0.924 3.049 ( 0.653 0.653 0.000) 0.924 3.085 ( -0.887 -0.887 0.000) 1.255 3.085 ( 0.887 0.887 0.000) 1.255 3.160 ( -3.085 -3.085 0.000) 4.364 3.160 ( 3.085 3.085 0.000) 4.364 3.342 ( -0.660 -0.660 0.000) 0.934 3.342 ( 0.660 0.660 0.000) 0.934 3.388 ( -5.333 -5.333 0.000) 7.542 3.388 ( 5.333 5.333 0.000) 7.542 3.416 ( -2.656 -2.656 0.000) 3.756 3.416 ( 2.656 2.656 0.000) 3.756 3.585 ( -1.445 -1.445 0.000) 2.043 3.585 ( 1.445 1.445 0.000) 2.043 3.718 ( -1.900 -1.900 0.000) 2.686 3.718 ( 1.900 1.900 0.000) 2.686 3.801 ( -0.285 -0.285 0.000) 0.403 3.801 ( 0.285 0.285 0.000) 0.403 3.872 ( -0.763 -0.763 0.000) 1.078 3.872 ( 0.763 0.763 0.000) 1.078 3.893 ( -1.159 -1.159 0.000) 1.639 3.893 ( 1.159 1.159 0.000) 1.639 3.900 ( -0.059 -0.059 0.000) 0.084 3.900 ( 0.059 0.059 0.000) 0.084 3.967 ( -0.276 -0.276 0.000) 0.390 3.967 ( 0.276 0.276 0.000) 0.390 4.034 ( -0.830 -0.830 0.000) 1.174 4.034 ( 0.830 0.830 0.000) 1.174 4.199 ( -2.502 -2.502 0.000) 3.539 4.199 ( 2.502 2.502 0.000) 3.539 4.272 ( -0.462 -0.462 0.000) 0.654 4.272 ( 0.462 0.462 0.000) 0.654 4.438 ( -0.355 -0.355 0.000) 0.502 4.438 ( 0.355 0.355 0.000) 0.502 4.558 ( -0.429 -0.429 0.000) 0.607 4.558 ( 0.429 0.429 0.000) 0.607 4.661 ( -1.169 -1.169 0.000) 1.653 4.661 ( 1.169 1.169 0.000) 1.653 4.692 ( -1.461 -1.461 0.000) 2.066 4.692 ( 1.461 1.461 0.000) 2.066 4.727 ( -1.490 -1.490 0.000) 2.107 4.727 ( 1.490 1.490 0.000) 2.107 4.774 ( -0.051 -0.051 0.000) 0.072 4.774 ( 0.051 0.051 0.000) 0.072 5.181 ( -0.694 -0.694 0.000) 0.982 5.181 ( 0.694 0.694 0.000) 0.982 5.236 ( -1.771 -1.771 0.000) 2.504 5.236 ( 1.771 1.771 0.000) 2.504 5.278 ( -2.823 -2.823 0.000) 3.992 5.278 ( 2.823 2.823 0.000) 3.992 5.320 ( -2.217 -2.217 0.000) 3.136 5.320 ( 2.217 2.217 0.000) 3.136 5.398 ( -0.830 -0.830 0.000) 1.174 5.398 ( 0.830 0.830 0.000) 1.174 5.457 ( -1.191 -1.191 0.000) 1.684 5.457 ( 1.191 1.191 0.000) 1.684 5.501 ( -0.586 -0.586 0.000) 0.829 5.501 ( 0.586 0.586 0.000) 0.829 5.525 ( -0.222 -0.222 0.000) 0.313 5.525 ( 0.222 0.222 0.000) 0.313 5.567 ( -1.916 -1.916 0.000) 2.709 5.567 ( 1.916 1.916 0.000) 2.709 5.659 ( -0.289 -0.289 0.000) 0.408 5.659 ( 0.289 0.289 0.000) 0.408 5.697 ( -2.381 -2.381 0.000) 3.367 5.697 ( 2.381 2.381 0.000) 3.367 5.785 ( -0.630 -0.630 0.000) 0.891 5.785 ( 0.630 0.630 0.000) 0.891 5.862 ( -0.099 -0.099 0.000) 0.140 5.862 ( 0.099 0.099 0.000) 0.140 5.893 ( -0.571 -0.571 0.000) 0.808 5.893 ( 0.571 0.571 0.000) 0.808 5.983 ( -0.567 -0.567 0.000) 0.801 5.983 ( 0.567 0.567 0.000) 0.801 6.029 ( -0.610 -0.610 0.000) 0.863 6.029 ( 0.610 0.610 0.000) 0.863 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( -16.357 -0.000 -0.000) 16.357 0.373 ( -18.505 -0.000 -0.000) 18.505 0.700 ( -33.389 -0.000 -0.000) 33.389 1.206 ( 2.279 0.000 0.000) 2.279 1.281 ( -2.561 -0.000 -0.000) 2.561 1.379 ( -0.696 -0.000 -0.000) 0.696 1.396 ( -1.898 -0.000 -0.000) 1.898 1.592 ( 0.859 0.000 0.000) 0.859 1.610 ( -6.616 -0.000 -0.000) 6.616 1.649 ( 3.330 0.000 0.000) 3.330 1.650 ( 2.932 0.000 0.000) 2.932 1.707 ( 2.282 0.000 0.000) 2.282 1.731 ( 0.066 0.000 0.000) 0.066 1.761 ( -0.671 -0.000 -0.000) 0.671 1.830 ( 1.803 0.000 0.000) 1.803 1.899 ( -1.280 -0.000 -0.000) 1.280 1.909 ( -1.682 -0.000 -0.000) 1.682 1.962 ( 1.463 0.000 0.000) 1.463 2.008 ( -2.373 -0.000 -0.000) 2.373 2.016 ( -1.478 -0.000 -0.000) 1.478 2.103 ( -0.247 -0.000 -0.000) 0.247 2.179 ( -5.330 -0.000 -0.000) 5.330 2.183 ( -2.717 -0.000 -0.000) 2.717 2.234 ( -3.319 -0.000 -0.000) 3.319 2.244 ( -3.442 -0.000 -0.000) 3.442 2.279 ( -3.175 -0.000 -0.000) 3.175 2.333 ( -4.625 -0.000 -0.000) 4.625 2.350 ( -3.191 -0.000 -0.000) 3.191 2.382 ( -0.958 -0.000 -0.000) 0.958 2.451 ( -3.387 -0.000 -0.000) 3.387 2.502 ( 2.058 0.000 0.000) 2.058 2.594 ( 1.771 0.000 0.000) 1.771 2.610 ( 0.465 0.000 0.000) 0.465 2.685 ( -2.934 -0.000 -0.000) 2.934 2.727 ( 3.397 0.000 0.000) 3.397 2.732 ( -0.420 -0.000 -0.000) 0.420 2.795 ( -1.764 -0.000 -0.000) 1.764 2.806 ( -1.482 -0.000 -0.000) 1.482 2.822 ( -1.140 -0.000 -0.000) 1.140 2.910 ( 1.940 0.000 0.000) 1.940 2.932 ( 0.195 0.000 0.000) 0.195 2.937 ( -1.690 -0.000 -0.000) 1.690 2.982 ( -2.376 -0.000 -0.000) 2.376 3.048 ( 0.701 0.000 0.000) 0.701 3.067 ( 1.740 0.000 0.000) 1.740 3.092 ( 4.132 0.000 0.000) 4.132 3.108 ( -1.744 -0.000 -0.000) 1.744 3.145 ( 2.738 0.000 0.000) 2.738 3.155 ( 1.190 0.000 0.000) 1.190 3.174 ( 0.045 0.000 0.000) 0.045 3.207 ( -1.819 -0.000 -0.000) 1.819 3.282 ( -2.053 -0.000 -0.000) 2.053 3.408 ( -2.923 -0.000 -0.000) 2.923 3.459 ( -2.024 -0.000 -0.000) 2.024 3.530 ( 6.069 0.000 0.000) 6.069 3.592 ( -0.150 -0.000 -0.000) 0.150 3.716 ( 0.261 0.000 0.000) 0.261 3.779 ( 2.589 0.000 0.000) 2.589 3.853 ( 0.084 0.000 0.000) 0.084 3.856 ( 1.122 0.000 0.000) 1.122 3.951 ( 0.923 0.000 0.000) 0.923 3.962 ( 3.081 0.000 0.000) 3.081 4.006 ( 3.737 0.000 0.000) 3.737 4.044 ( 2.895 0.000 0.000) 2.895 4.084 ( 3.676 0.000 0.000) 3.676 4.226 ( 7.950 0.000 0.000) 7.950 4.235 ( 6.676 0.000 0.000) 6.676 4.235 ( 6.437 0.000 0.000) 6.437 4.285 ( 3.327 0.000 0.000) 3.327 4.322 ( 3.710 0.000 0.000) 3.710 4.361 ( 1.686 0.000 0.000) 1.686 4.366 ( 0.625 0.000 0.000) 0.625 4.445 ( 1.274 0.000 0.000) 1.274 4.463 ( 0.310 0.000 0.000) 0.310 4.478 ( 0.787 0.000 0.000) 0.787 4.487 ( 0.508 0.000 0.000) 0.508 4.491 ( 4.850 0.000 0.000) 4.850 4.553 ( 1.699 0.000 0.000) 1.699 4.597 ( 1.023 0.000 0.000) 1.023 4.605 ( 1.858 0.000 0.000) 1.858 4.608 ( 1.820 0.000 0.000) 1.820 4.676 ( 2.751 0.000 0.000) 2.751 4.707 ( 1.741 0.000 0.000) 1.741 4.745 ( 1.291 0.000 0.000) 1.291 4.747 ( -0.524 -0.000 -0.000) 0.524 4.754 ( -0.305 -0.000 -0.000) 0.305 4.813 ( 1.584 0.000 0.000) 1.584 4.814 ( 3.289 0.000 0.000) 3.289 4.921 ( -6.222 -0.000 -0.000) 6.222 4.936 ( -4.636 -0.000 -0.000) 4.636 5.010 ( -4.895 -0.000 -0.000) 4.895 5.021 ( -8.538 -0.000 -0.000) 8.538 5.109 ( -1.804 -0.000 -0.000) 1.804 5.125 ( -2.687 -0.000 -0.000) 2.687 5.164 ( -0.136 -0.000 -0.000) 0.136 5.213 ( -2.358 -0.000 -0.000) 2.358 5.229 ( -0.046 -0.000 -0.000) 0.046 5.328 ( -1.376 -0.000 -0.000) 1.376 5.334 ( 0.688 0.000 0.000) 0.688 5.338 ( -2.715 -0.000 -0.000) 2.715 5.421 ( -1.080 -0.000 -0.000) 1.080 5.479 ( -0.661 -0.000 -0.000) 0.661 5.484 ( 0.072 0.000 0.000) 0.072 5.513 ( -3.061 -0.000 -0.000) 3.061 5.537 ( -2.246 -0.000 -0.000) 2.246 5.610 ( 2.982 0.000 0.000) 2.982 5.630 ( 0.413 0.000 0.000) 0.413 5.664 ( 0.423 0.000 0.000) 0.423 5.695 ( -3.204 -0.000 -0.000) 3.204 5.698 ( 0.823 0.000 0.000) 0.823 5.717 ( -0.063 -0.000 -0.000) 0.063 5.781 ( -2.300 -0.000 -0.000) 2.300 5.809 ( -1.256 -0.000 -0.000) 1.256 5.839 ( 2.208 0.000 0.000) 2.208 5.853 ( 0.952 0.000 0.000) 0.952 5.878 ( -1.609 -0.000 -0.000) 1.609 5.922 ( -0.391 -0.000 -0.000) 0.391 6.024 ( 0.765 0.000 0.000) 0.765 6.127 ( 0.524 0.000 0.000) 0.524 6.176 ( 2.114 0.000 0.000) 2.114 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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| 0.721 ( 10.735 0.000 7.924) 13.342 0.856 ( 12.414 0.000 8.450) 15.017 1.084 ( 0.692 -0.000 -3.343) 3.414 1.206 ( 2.159 -0.000 -5.295) 5.718 1.322 ( 0.586 -0.000 -0.134) 0.601 1.415 ( -4.850 -0.000 -4.046) 6.316 1.479 ( 10.551 0.000 6.682) 12.489 1.520 ( 0.467 -0.000 -0.961) 1.069 1.564 ( 1.149 0.000 1.605) 1.974 1.604 ( -3.801 -0.000 -0.340) 3.816 1.632 ( 0.521 0.000 1.295) 1.395 1.687 ( -2.146 0.000 4.077) 4.607 1.768 ( 0.933 0.000 1.934) 2.147 1.806 ( 1.366 -0.000 -0.906) 1.639 1.840 ( 0.889 -0.000 -2.657) 2.801 1.881 ( 4.507 0.000 -0.511) 4.536 1.925 ( -2.319 0.000 0.562) 2.387 2.015 ( 3.402 0.000 2.871) 4.452 2.067 ( 1.328 -0.000 -1.494) 1.999 2.113 ( 7.284 0.000 0.218) 7.287 2.128 ( 4.335 -0.000 -2.703) 5.108 2.151 ( 1.451 -0.000 -0.440) 1.516 2.251 ( 3.011 0.000 -0.435) 3.043 2.291 ( 1.983 0.000 0.011) 1.983 2.321 ( 3.340 0.000 -0.054) 3.340 2.338 ( 0.827 -0.000 -0.502) 0.967 2.402 ( 1.039 -0.000 -1.798) 2.077 2.432 ( 2.338 0.000 0.725) 2.448 2.462 ( 4.904 -0.000 -1.303) 5.074 2.486 ( 1.545 -0.000 -5.042) 5.273 2.527 ( 2.054 0.000 1.849) 2.764 2.541 ( 1.413 -0.000 -2.311) 2.709 2.559 ( 3.874 -0.000 -3.834) 5.450 2.638 ( 6.098 -0.000 -2.129) 6.459 2.707 ( 0.265 0.000 1.944) 1.962 2.747 ( 1.212 -0.000 -1.763) 2.139 2.811 ( 0.313 -0.000 -1.431) 1.465 2.834 ( 0.165 0.000 0.482) 0.509 2.853 ( -1.092 0.000 0.886) 1.406 2.884 ( -0.606 0.000 0.384) 0.717 2.936 ( -4.393 -0.000 0.179) 4.396 2.953 ( 0.199 0.000 0.077) 0.213 2.979 ( -2.115 0.000 1.110) 2.389 3.006 ( -1.441 -0.000 -1.188) 1.867 3.011 ( -3.520 -0.000 -0.143) 3.523 3.042 ( -0.862 0.000 0.435) 0.965 3.087 ( -4.463 0.000 1.558) 4.727 3.125 ( -0.884 0.000 0.832) 1.214 3.135 ( 0.866 -0.000 -0.393) 0.951 3.231 ( 0.120 -0.000 -0.218) 0.249 3.239 ( 1.252 0.000 2.586) 2.873 3.330 ( -1.329 0.000 0.447) 1.402 3.379 ( -0.544 -0.000 -1.475) 1.572 3.473 ( 3.093 -0.000 -0.965) 3.241 3.566 ( 1.914 0.000 3.497) 3.986 3.610 ( 1.265 0.000 0.615) 1.407 3.677 ( -2.657 -0.000 -1.411) 3.008 3.698 ( -3.217 -0.000 -0.881) 3.336 3.793 ( -3.515 -0.000 -0.571) 3.561 3.825 ( -2.073 -0.000 0.323) 2.098 3.848 ( -5.321 -0.000 -1.332) 5.485 3.907 ( -4.482 -0.000 0.774) 4.548 3.943 ( -5.638 0.000 1.943) 5.963 3.984 ( -2.604 0.000 1.358) 2.937 4.013 ( -3.966 -0.000 -0.581) 4.008 4.057 ( -4.720 -0.000 -0.561) 4.753 4.135 ( -2.107 -0.000 0.025) 2.107 4.162 ( -1.896 0.000 1.257) 2.275 4.199 ( -4.457 -0.000 -1.393) 4.670 4.252 ( -3.440 -0.000 -1.259) 3.663 4.335 ( 0.190 0.000 0.192) 0.270 4.353 ( -2.317 -0.000 -0.435) 2.358 4.366 ( -0.055 0.000 0.116) 0.129 4.430 ( -0.839 -0.000 -1.007) 1.311 4.453 ( -2.430 0.000 3.252) 4.059 4.477 ( -0.577 -0.000 -1.504) 1.611 4.514 ( 1.109 -0.000 -1.102) 1.564 4.535 ( 0.954 -0.000 -0.706) 1.187 4.556 ( 1.256 0.000 0.310) 1.294 4.568 ( -0.997 -0.000 -0.269) 1.033 4.614 ( -1.654 -0.000 -1.878) 2.502 4.617 ( -0.584 0.000 2.355) 2.427 4.644 ( -0.645 -0.000 -2.027) 2.128 4.699 ( -0.602 -0.000 -0.293) 0.670 4.729 ( -0.907 -0.000 -0.668) 1.126 4.748 ( -1.292 0.000 0.376) 1.345 4.803 ( -0.316 0.000 0.635) 0.709 4.845 ( -0.427 0.000 2.053) 2.097 4.963 ( 0.771 -0.000 -3.391) 3.477 4.998 ( 0.450 0.000 0.385) 0.592 5.041 ( 1.647 0.000 -0.056) 1.648 5.146 ( 4.221 0.000 0.799) 4.296 5.161 ( 2.666 -0.000 -0.647) 2.743 5.195 ( 2.012 0.000 -0.074) 2.014 5.210 ( 3.966 0.000 1.117) 4.120 5.250 ( 2.066 0.000 -0.065) 2.067 5.296 ( 0.317 -0.000 -0.192) 0.370 5.320 ( -1.711 -0.000 0.291) 1.736 5.336 ( 2.450 -0.000 -3.106) 3.956 5.366 ( 1.877 0.000 3.134) 3.653 5.430 ( -1.260 0.000 0.579) 1.387 5.468 ( 0.164 -0.000 -0.529) 0.554 5.512 ( -4.224 0.000 1.426) 4.458 5.543 ( 0.517 0.000 2.265) 2.323 5.559 ( -0.154 0.000 0.518) 0.540 5.607 ( -0.739 -0.000 -1.292) 1.489 5.627 ( 0.388 0.000 1.573) 1.620 5.643 ( -0.904 -0.000 -0.451) 1.011 5.693 ( -0.978 0.000 0.738) 1.225 5.744 ( 2.245 0.000 0.963) 2.443 5.768 ( 1.557 -0.000 -2.023) 2.553 5.794 ( 3.572 0.000 0.162) 3.575 5.820 ( 0.188 0.000 0.209) 0.281 5.849 ( 0.564 0.000 0.267) 0.624 5.859 ( 1.622 0.000 0.815) 1.816 5.908 ( 0.447 -0.000 -0.681) 0.814 5.942 ( 1.367 0.000 -0.007) 1.367 6.009 ( 3.164 -0.000 -0.780) 3.258 6.060 ( -4.485 -0.000 -0.755) 4.548 6.131 ( -2.177 -0.000 -0.750) 2.303 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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| 0.971 ( -0.000 9.370 -0.000) 9.370 1.032 ( 0.000 5.020 0.000) 5.020 1.170 ( -0.000 2.636 -0.000) 2.636 1.216 ( 0.000 2.520 0.000) 2.520 1.313 ( 0.000 6.172 0.000) 6.172 1.411 ( 0.000 0.385 0.000) 0.385 1.488 ( 0.000 -1.112 0.000) 1.112 1.498 ( -0.000 -1.652 0.000) 1.652 1.602 ( 0.000 2.037 0.000) 2.037 1.622 ( 0.000 1.196 0.000) 1.196 1.705 ( 0.000 4.252 -0.000) 4.252 1.727 ( 0.000 0.155 0.000) 0.155 1.784 ( -0.000 3.267 0.000) 3.267 1.793 ( 0.000 -1.756 0.000) 1.756 1.881 ( 0.000 0.857 0.000) 0.857 1.918 ( 0.000 4.403 0.000) 4.403 2.008 ( 0.000 2.769 0.000) 2.769 2.043 ( 0.000 -0.260 0.000) 0.260 2.130 ( 0.000 0.704 0.000) 0.704 2.137 ( 0.000 2.446 0.000) 2.446 2.190 ( 0.000 -0.165 0.000) 0.165 2.259 ( -0.000 2.026 0.000) 2.026 2.260 ( 0.000 2.116 0.000) 2.116 2.329 ( 0.000 1.055 0.000) 1.055 2.352 ( 0.000 3.858 -0.000) 3.858 2.382 ( 0.000 2.307 0.000) 2.307 2.433 ( 0.000 -0.563 0.000) 0.563 2.494 ( 0.000 1.132 0.000) 1.132 2.518 ( 0.000 2.156 0.000) 2.156 2.548 ( 0.000 2.245 0.000) 2.245 2.565 ( 0.000 3.403 -0.000) 3.403 2.576 ( 0.000 2.050 -0.000) 2.050 2.624 ( 0.000 2.532 0.000) 2.532 2.705 ( 0.000 0.848 0.000) 0.848 2.746 ( 0.000 -1.937 0.000) 1.937 2.767 ( 0.000 0.443 0.000) 0.443 2.814 ( 0.000 -0.014 -0.000) 0.014 2.830 ( 0.000 0.973 0.000) 0.973 2.863 ( 0.000 0.495 0.000) 0.495 2.877 ( 0.000 -0.770 0.000) 0.770 2.907 ( 0.000 0.606 -0.000) 0.606 2.931 ( -0.000 0.088 0.000) 0.088 2.962 ( 0.000 -0.507 0.000) 0.507 2.965 ( -0.000 2.183 0.000) 2.183 2.980 ( 0.000 1.839 0.000) 1.839 3.021 ( 0.000 1.034 0.000) 1.034 3.066 ( 0.000 1.630 0.000) 1.630 3.096 ( 0.000 0.979 0.000) 0.979 3.174 ( 0.000 -0.048 0.000) 0.048 3.215 ( 0.000 -1.489 -0.000) 1.489 3.275 ( 0.000 0.731 0.000) 0.731 3.291 ( 0.000 -0.645 0.000) 0.645 3.382 ( 0.000 -0.085 0.000) 0.085 3.471 ( 0.000 -3.256 0.000) 3.256 3.576 ( -0.000 -3.141 0.000) 3.141 3.577 ( 0.000 -4.201 0.000) 4.201 3.645 ( -0.000 0.654 -0.000) 0.654 3.657 ( 0.000 0.957 0.000) 0.957 3.754 ( 0.000 -0.293 0.000) 0.293 3.761 ( -0.000 -0.390 0.000) 0.390 3.838 ( 0.000 2.395 0.000) 2.395 3.861 ( 0.000 -1.054 0.000) 1.054 3.880 ( 0.000 0.486 0.000) 0.486 3.929 ( 0.000 -1.296 0.000) 1.296 3.947 ( 0.000 -1.681 0.000) 1.681 3.984 ( 0.000 -5.199 0.000) 5.199 4.074 ( 0.000 -5.232 -0.000) 5.232 4.097 ( 0.000 -2.849 0.000) 2.849 4.132 ( 0.000 -8.197 0.000) 8.197 4.173 ( 0.000 -6.446 0.000) 6.446 4.173 ( -0.000 -5.248 -0.000) 5.248 4.206 ( 0.000 -6.607 -0.000) 6.607 4.304 ( 0.000 -8.737 0.000) 8.737 4.317 ( 0.000 -6.588 0.000) 6.588 4.395 ( 0.000 -7.314 0.000) 7.314 4.420 ( 0.000 -4.709 0.000) 4.709 4.435 ( 0.000 -2.859 0.000) 2.859 4.511 ( 0.000 0.751 0.000) 0.751 4.549 ( 0.000 -1.838 0.000) 1.838 4.567 ( 0.000 -2.939 0.000) 2.939 4.577 ( 0.000 3.208 0.000) 3.208 4.652 ( 0.000 1.188 0.000) 1.188 4.667 ( 0.000 -0.199 0.000) 0.199 4.726 ( 0.000 2.504 0.000) 2.504 4.732 ( 0.000 -1.165 -0.000) 1.165 4.746 ( -0.000 1.921 -0.000) 1.921 4.807 ( 0.000 -0.459 0.000) 0.459 4.854 ( 0.000 -0.565 0.000) 0.565 5.034 ( 0.000 3.319 0.000) 3.319 5.045 ( 0.000 6.615 0.000) 6.615 5.120 ( 0.000 4.595 0.000) 4.595 5.191 ( 0.000 1.934 -0.000) 1.934 5.219 ( 0.000 2.134 0.000) 2.134 5.237 ( 0.000 2.086 0.000) 2.086 5.283 ( 0.000 -0.560 -0.000) 0.560 5.286 ( 0.000 1.211 0.000) 1.211 5.318 ( 0.000 2.861 -0.000) 2.861 5.341 ( 0.000 4.274 0.000) 4.274 5.385 ( -0.000 -0.785 0.000) 0.785 5.391 ( 0.000 3.383 -0.000) 3.383 5.444 ( 0.000 1.538 -0.000) 1.538 5.451 ( 0.000 1.960 0.000) 1.960 5.520 ( 0.000 0.301 -0.000) 0.301 5.525 ( 0.000 2.357 0.000) 2.357 5.594 ( 0.000 1.738 0.000) 1.738 5.607 ( 0.000 1.718 -0.000) 1.718 5.623 ( 0.000 -0.152 0.000) 0.152 5.642 ( 0.000 -0.596 0.000) 0.596 5.681 ( 0.000 -0.251 0.000) 0.251 5.775 ( 0.000 -0.053 0.000) 0.053 5.798 ( 0.000 0.281 0.000) 0.281 5.810 ( -0.000 -1.914 -0.000) 1.914 5.830 ( 0.000 0.066 0.000) 0.066 5.846 ( 0.000 0.192 0.000) 0.192 5.895 ( 0.000 -1.096 -0.000) 1.096 5.895 ( -0.000 -0.106 0.000) 0.106 5.955 ( 0.000 0.362 0.000) 0.362 5.995 ( 0.000 -0.008 0.000) 0.008 6.050 ( 0.000 -1.899 0.000) 1.899 6.060 ( -0.000 -1.806 -0.000) 1.806 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 11.237 11.312 -0.000) 15.945 0.812 ( 8.316 14.159 -0.000) 16.420 1.153 ( 3.841 -2.156 0.000) 4.405 1.294 ( 1.107 5.723 -0.000) 5.829 1.353 ( 4.835 0.620 0.000) 4.875 1.436 ( -0.706 1.623 -0.000) 1.769 1.503 ( 5.403 7.840 -0.000) 9.522 1.524 ( -0.468 -0.157 -0.000) 0.494 1.550 ( -0.525 -3.176 0.000) 3.219 1.643 ( 2.186 -0.564 0.000) 2.258 1.665 ( 3.498 -2.100 0.000) 4.080 1.695 ( -0.153 1.790 -0.000) 1.796 1.731 ( 3.736 -0.653 0.000) 3.792 1.811 ( -1.435 0.103 -0.000) 1.438 1.885 ( 2.175 1.551 0.000) 2.671 1.905 ( -0.345 -0.044 -0.000) 0.348 1.955 ( 3.114 2.886 0.000) 4.245 2.001 ( -2.857 2.404 -0.000) 3.734 2.030 ( 2.580 1.830 0.000) 3.163 2.097 ( 0.572 4.922 -0.000) 4.955 2.176 ( 4.306 5.222 -0.000) 6.769 2.216 ( -0.339 1.578 -0.000) 1.614 2.256 ( 1.093 3.463 -0.000) 3.631 2.286 ( 1.891 -0.621 0.000) 1.990 2.355 ( 2.204 4.439 -0.000) 4.956 2.388 ( 3.487 1.187 0.000) 3.683 2.414 ( 1.762 1.808 -0.000) 2.525 2.445 ( 2.943 3.477 -0.000) 4.555 2.489 ( 1.614 1.982 -0.000) 2.556 2.512 ( 1.077 3.344 -0.000) 3.514 2.537 ( 2.223 -0.026 0.000) 2.223 2.611 ( 1.176 2.417 -0.000) 2.688 2.625 ( -0.441 -2.273 0.000) 2.315 2.653 ( 1.417 4.284 -0.000) 4.512 2.760 ( 0.711 2.026 -0.000) 2.147 2.771 ( -0.932 1.719 -0.000) 1.956 2.803 ( 1.813 3.147 -0.000) 3.632 2.820 ( 0.141 -2.983 0.000) 2.986 2.858 ( -0.089 2.076 -0.000) 2.078 2.889 ( 0.038 0.397 -0.000) 0.399 2.936 ( -0.737 -5.461 0.000) 5.510 2.957 ( 0.991 -1.573 0.000) 1.860 2.982 ( 1.916 -2.260 0.000) 2.963 3.003 ( 0.450 -1.631 0.000) 1.692 3.018 ( -0.602 -1.604 0.000) 1.713 3.040 ( 0.975 -0.597 0.000) 1.143 3.077 ( 0.725 -2.498 0.000) 2.601 3.102 ( -0.261 -0.984 0.000) 1.018 3.154 ( -0.835 0.565 -0.000) 1.008 3.199 ( 0.609 1.183 -0.000) 1.330 3.254 ( 0.488 1.780 -0.000) 1.846 3.288 ( -2.242 0.589 -0.000) 2.318 3.419 ( 0.497 -3.686 0.000) 3.719 3.454 ( -1.317 1.515 -0.000) 2.007 3.517 ( -0.186 2.854 -0.000) 2.860 3.579 ( -2.474 1.192 -0.000) 2.746 3.687 ( -0.454 -3.862 0.000) 3.889 3.712 ( 0.315 -2.772 0.000) 2.790 3.780 ( -1.936 -3.642 0.000) 4.124 3.843 ( -0.660 -4.933 0.000) 4.977 3.859 ( 0.667 -4.015 0.000) 4.070 3.894 ( -0.030 -3.035 0.000) 3.035 3.912 ( -0.981 -4.112 0.000) 4.227 3.961 ( -1.293 -2.528 0.000) 2.840 3.995 ( -3.681 -1.722 -0.000) 4.064 4.051 ( -4.155 -2.583 -0.000) 4.893 4.062 ( -3.380 -4.554 0.000) 5.671 4.116 ( -2.585 -3.077 0.000) 4.018 4.137 ( -8.882 -2.299 -0.000) 9.175 4.185 ( -3.429 -3.937 0.000) 5.220 4.225 ( -9.506 -3.706 -0.000) 10.203 4.278 ( -5.905 -1.302 -0.000) 6.047 4.291 ( -6.035 -0.731 -0.000) 6.079 4.351 ( -8.464 0.241 -0.000) 8.468 4.373 ( -3.673 -2.698 -0.000) 4.558 4.414 ( -4.407 -2.378 -0.000) 5.007 4.483 ( -1.719 -0.243 -0.000) 1.736 4.532 ( -1.538 -0.804 -0.000) 1.736 4.552 ( -0.019 -0.165 0.000) 0.166 4.575 ( 0.473 0.237 0.000) 0.529 4.582 ( -1.009 -0.524 -0.000) 1.137 4.620 ( -0.025 0.972 -0.000) 0.972 4.696 ( -2.690 -1.607 -0.000) 3.134 4.719 ( -0.970 -0.790 -0.000) 1.251 4.729 ( 1.258 -0.734 0.000) 1.456 4.784 ( 2.260 -1.385 0.000) 2.651 4.805 ( 1.641 -1.142 0.000) 1.999 4.869 ( 2.699 0.789 0.000) 2.812 4.994 ( 1.323 1.966 -0.000) 2.369 5.058 ( 2.019 4.550 -0.000) 4.978 5.091 ( 4.030 1.411 0.000) 4.270 5.134 ( 1.260 1.440 -0.000) 1.913 5.183 ( 1.865 3.143 -0.000) 3.654 5.215 ( 5.580 -1.824 0.000) 5.871 5.247 ( 2.765 5.271 -0.000) 5.952 5.295 ( 1.677 1.652 0.000) 2.354 5.322 ( 2.255 1.032 0.000) 2.480 5.354 ( 1.369 0.588 0.000) 1.489 5.367 ( 4.699 1.630 0.000) 4.974 5.390 ( 1.738 1.862 -0.000) 2.547 5.425 ( 1.555 -2.974 0.000) 3.356 5.496 ( 0.940 -0.570 0.000) 1.100 5.513 ( -1.968 -2.903 0.000) 3.507 5.532 ( 2.896 -0.488 0.000) 2.936 5.557 ( 1.323 0.727 0.000) 1.509 5.601 ( 0.389 2.810 -0.000) 2.837 5.629 ( -0.976 0.250 -0.000) 1.007 5.662 ( 1.329 -0.284 0.000) 1.359 5.673 ( -0.291 -0.762 0.000) 0.815 5.732 ( 0.249 2.266 -0.000) 2.279 5.787 ( -0.644 1.833 -0.000) 1.943 5.802 ( 0.776 -0.459 0.000) 0.902 5.823 ( 0.289 0.935 -0.000) 0.978 5.852 ( 0.296 -0.010 0.000) 0.296 5.865 ( 1.573 1.736 -0.000) 2.343 5.907 ( -0.347 1.452 -0.000) 1.493 5.923 ( -1.488 -0.070 -0.000) 1.489 5.992 ( -1.818 1.198 -0.000) 2.177 6.064 ( -0.590 -3.119 0.000) 3.175 6.107 ( -2.811 -1.320 -0.000) 3.105 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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| 1.044 ( -8.364 8.364 -3.308) 12.282 1.058 ( -8.821 8.821 -4.729) 13.341 1.222 ( -2.271 2.271 -0.144) 3.215 1.302 ( -2.200 2.200 1.740) 3.564 1.367 ( 0.378 -0.378 2.551) 2.606 1.418 ( -1.967 1.967 0.659) 2.859 1.488 ( 2.078 -2.078 2.956) 4.168 1.497 ( 0.705 -0.705 1.621) 1.903 1.609 ( 1.486 -1.486 1.937) 2.858 1.625 ( 0.661 -0.661 3.846) 3.958 1.668 ( 1.076 -1.076 -3.032) 3.392 1.767 ( 2.826 -2.826 -2.224) 4.573 1.826 ( -7.075 7.075 -4.367) 10.917 1.859 ( 0.109 -0.109 0.774) 0.789 1.897 ( -5.683 5.683 -3.340) 8.704 1.955 ( -0.391 0.391 -0.034) 0.554 1.997 ( -3.020 3.020 -2.032) 4.729 2.081 ( -3.451 3.451 -3.539) 6.029 2.089 ( -2.179 2.179 -0.250) 3.091 2.108 ( -3.739 3.739 -1.149) 5.410 2.230 ( -4.019 4.019 2.653) 6.272 2.272 ( -1.247 1.247 -0.229) 1.778 2.287 ( -3.449 3.449 1.382) 5.069 2.321 ( 0.729 -0.729 2.018) 2.266 2.386 ( -1.742 1.742 0.708) 2.563 2.438 ( -4.174 4.174 -1.024) 5.991 2.446 ( -2.613 2.613 4.087) 5.510 2.489 ( -2.336 2.336 -0.268) 3.315 2.505 ( -1.182 1.182 -1.563) 2.288 2.535 ( -3.690 3.690 1.602) 5.458 2.606 ( -2.028 2.028 2.284) 3.667 2.611 ( -1.765 1.765 2.188) 3.319 2.651 ( -1.382 1.382 -2.253) 2.982 2.681 ( -1.947 1.947 -0.813) 2.871 2.753 ( -2.763 2.763 1.352) 4.135 2.776 ( -3.106 3.106 1.278) 4.574 2.815 ( -1.874 1.874 1.543) 3.067 2.816 ( 0.585 -0.585 0.439) 0.937 2.845 ( -0.418 0.418 1.385) 1.506 2.881 ( 0.227 -0.227 1.329) 1.367 2.931 ( 1.257 -1.257 -2.541) 3.101 2.944 ( 1.884 -1.884 1.299) 2.964 2.998 ( 0.537 -0.537 -2.288) 2.411 3.007 ( 1.633 -1.633 0.138) 2.314 3.026 ( 0.388 -0.388 1.043) 1.178 3.075 ( -0.269 0.269 0.777) 0.865 3.080 ( 0.065 -0.065 -1.265) 1.269 3.117 ( 0.194 -0.194 0.253) 0.373 3.142 ( -0.045 0.045 -2.661) 2.662 3.202 ( 1.760 -1.760 1.293) 2.805 3.254 ( -1.726 1.726 -1.885) 3.084 3.306 ( -1.565 1.565 -0.546) 2.279 3.395 ( -0.092 0.092 1.178) 1.185 3.413 ( 1.365 -1.365 0.500) 1.994 3.524 ( 2.460 -2.460 -0.017) 3.479 3.527 ( 3.610 -3.610 -0.190) 5.109 3.676 ( 1.327 -1.327 -0.004) 1.877 3.695 ( 0.696 -0.696 0.993) 1.398 3.747 ( 2.367 -2.367 -1.259) 3.576 3.762 ( 5.540 -5.540 -0.958) 7.893 3.855 ( 1.668 -1.668 0.059) 2.359 3.863 ( 1.711 -1.711 0.691) 2.516 3.895 ( 3.399 -3.399 -1.496) 5.034 3.930 ( 2.205 -2.205 -0.328) 3.136 3.940 ( 2.483 -2.483 -0.631) 3.567 3.949 ( 2.431 -2.431 -0.277) 3.449 3.994 ( 3.852 -3.852 -0.400) 5.462 4.005 ( 4.286 -4.286 0.467) 6.079 4.055 ( 4.559 -4.559 -0.417) 6.461 4.069 ( 3.173 -3.173 0.387) 4.503 4.105 ( 5.340 -5.340 -0.160) 7.554 4.120 ( 3.911 -3.911 1.410) 5.708 4.226 ( 2.504 -2.504 -1.704) 3.930 4.241 ( 1.508 -1.508 2.256) 3.104 4.317 ( 2.568 -2.568 0.428) 3.657 4.336 ( 2.240 -2.240 0.449) 3.199 4.462 ( 0.941 -0.941 2.961) 3.247 4.488 ( 0.219 -0.219 -1.283) 1.320 4.529 ( 1.272 -1.272 0.308) 1.825 4.538 ( 0.806 -0.806 -1.041) 1.544 4.605 ( -1.635 1.635 -1.128) 2.573 4.654 ( -0.302 0.302 -2.175) 2.217 4.682 ( -0.641 0.641 -1.430) 1.693 4.714 ( 0.741 -0.741 -0.534) 1.176 4.742 ( 0.408 -0.408 0.447) 0.731 4.778 ( 0.440 -0.440 2.622) 2.694 4.811 ( 1.671 -1.671 2.019) 3.108 4.812 ( 1.190 -1.190 0.927) 1.921 5.087 ( -3.069 3.069 -2.448) 4.983 5.115 ( -3.076 3.076 -1.398) 4.569 5.148 ( -2.902 2.902 0.221) 4.110 5.217 ( -2.406 2.406 2.742) 4.370 5.239 ( -3.270 3.270 -2.818) 5.416 5.265 ( -1.155 1.155 1.173) 2.011 5.293 ( 0.659 -0.659 -0.887) 1.286 5.314 ( -1.968 1.968 3.000) 4.092 5.327 ( -2.842 2.842 2.430) 4.697 5.348 ( -1.629 1.629 0.972) 2.500 5.420 ( -0.211 0.211 -0.829) 0.881 5.451 ( -1.746 1.746 -0.313) 2.490 5.481 ( -0.175 0.175 -0.943) 0.975 5.496 ( -0.968 0.968 -1.441) 1.988 5.535 ( 0.182 -0.182 -1.967) 1.983 5.553 ( 0.999 -0.999 -0.079) 1.416 5.576 ( 1.068 -1.068 -0.644) 1.642 5.614 ( 0.474 -0.474 0.665) 0.944 5.645 ( -1.119 1.119 -2.265) 2.763 5.655 ( 0.252 -0.252 0.616) 0.711 5.671 ( 0.256 -0.256 0.043) 0.365 5.750 ( -0.111 0.111 0.564) 0.585 5.772 ( 0.425 -0.425 -0.430) 0.739 5.792 ( -0.100 0.100 1.042) 1.052 5.839 ( -1.666 1.666 -0.654) 2.445 5.859 ( -0.112 0.112 0.092) 0.184 5.879 ( -0.533 0.533 0.704) 1.032 5.885 ( 0.846 -0.846 0.361) 1.250 5.949 ( -1.590 1.590 -1.482) 2.693 5.989 ( -1.064 1.064 -0.560) 1.605 6.040 ( 1.063 -1.063 1.752) 2.309 6.040 ( 1.612 -1.612 0.566) 2.349 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 8.380 4.041 0.000) 9.303 1.184 ( 7.275 -0.322 0.000) 7.283 1.213 ( 6.882 6.525 0.000) 9.484 1.290 ( 0.716 -3.062 0.000) 3.144 1.400 ( 1.633 -3.633 0.000) 3.984 1.421 ( 1.630 -0.834 0.000) 1.830 1.447 ( -2.134 -3.112 0.000) 3.773 1.480 ( -1.196 -0.629 -0.000) 1.351 1.569 ( -1.375 -0.663 -0.000) 1.526 1.630 ( -5.964 -4.132 -0.000) 7.255 1.708 ( 0.789 1.454 -0.000) 1.654 1.730 ( -1.062 1.693 -0.000) 1.998 1.859 ( 3.344 1.345 0.000) 3.604 1.885 ( 6.733 0.916 0.000) 6.795 1.907 ( 0.128 0.880 -0.000) 0.890 1.981 ( -0.960 -1.302 0.000) 1.618 2.038 ( 7.191 3.683 0.000) 8.079 2.098 ( 2.702 6.675 -0.000) 7.202 2.160 ( -0.207 2.253 -0.000) 2.263 2.182 ( 4.186 1.420 0.000) 4.420 2.252 ( 1.180 -5.216 0.000) 5.347 2.263 ( 3.925 -1.230 0.000) 4.113 2.327 ( -2.495 -1.434 -0.000) 2.877 2.350 ( 1.145 -4.022 0.000) 4.182 2.400 ( 5.168 1.612 0.000) 5.413 2.432 ( 1.908 0.353 0.000) 1.941 2.506 ( 2.539 0.931 0.000) 2.705 2.521 ( 1.599 0.241 0.000) 1.617 2.553 ( 4.405 -2.704 0.000) 5.169 2.575 ( 3.850 -0.480 0.000) 3.880 2.594 ( 1.219 -1.670 0.000) 2.068 2.636 ( 0.759 2.025 -0.000) 2.162 2.673 ( 0.818 0.356 0.000) 0.892 2.733 ( 3.979 3.247 0.000) 5.136 2.742 ( 1.951 -3.609 0.000) 4.103 2.806 ( 1.008 -0.335 0.000) 1.062 2.830 ( 1.599 -1.591 0.000) 2.256 2.845 ( 0.790 -1.034 0.000) 1.301 2.850 ( 0.262 -0.950 0.000) 0.985 2.902 ( 1.767 -0.453 0.000) 1.824 2.907 ( 1.283 -3.342 0.000) 3.580 2.930 ( -0.652 0.620 -0.000) 0.899 2.954 ( 0.045 -0.177 0.000) 0.183 2.985 ( -0.901 0.779 -0.000) 1.191 3.041 ( 0.418 -0.417 0.000) 0.590 3.045 ( 1.701 0.615 0.000) 1.809 3.075 ( -0.001 0.572 -0.000) 0.572 3.115 ( -0.083 1.133 -0.000) 1.136 3.144 ( -1.519 2.774 -0.000) 3.163 3.187 ( -0.485 -1.243 0.000) 1.334 3.293 ( 2.199 1.004 0.000) 2.417 3.319 ( 2.272 0.623 0.000) 2.356 3.386 ( -0.694 0.303 -0.000) 0.757 3.411 ( -2.343 0.017 -0.000) 2.343 3.473 ( -5.191 -1.705 -0.000) 5.463 3.502 ( -4.078 -1.367 -0.000) 4.301 3.648 ( -1.788 -1.161 -0.000) 2.132 3.659 ( -4.879 2.342 -0.000) 5.412 3.699 ( -1.335 1.000 -0.000) 1.669 3.732 ( -1.311 0.556 -0.000) 1.424 3.831 ( -2.525 0.809 -0.000) 2.651 3.846 ( -3.356 -0.677 -0.000) 3.424 3.855 ( -1.020 0.497 -0.000) 1.135 3.893 ( -1.746 0.168 -0.000) 1.755 3.907 ( 0.116 0.810 -0.000) 0.819 3.933 ( -3.918 -1.023 -0.000) 4.049 3.953 ( -4.593 0.127 -0.000) 4.594 3.981 ( -5.294 0.571 -0.000) 5.325 4.001 ( -4.875 -1.269 -0.000) 5.038 4.014 ( -4.677 1.120 -0.000) 4.809 4.072 ( -3.908 0.174 -0.000) 3.912 4.105 ( -6.418 -1.093 -0.000) 6.510 4.174 ( -1.592 0.838 -0.000) 1.799 4.252 ( -3.011 -2.990 -0.000) 4.244 4.284 ( -1.687 1.078 -0.000) 2.002 4.307 ( -3.214 0.195 -0.000) 3.220 4.440 ( -0.719 -0.315 -0.000) 0.785 4.457 ( -1.762 -0.912 -0.000) 1.984 4.558 ( -0.266 0.048 -0.000) 0.270 4.575 ( -0.589 0.019 -0.000) 0.590 4.644 ( 1.751 2.408 -0.000) 2.977 4.649 ( 0.265 1.484 -0.000) 1.507 4.660 ( 0.921 -0.507 0.000) 1.052 4.697 ( -0.295 1.957 -0.000) 1.980 4.735 ( -0.369 -0.341 -0.000) 0.503 4.757 ( -0.651 -1.913 0.000) 2.021 4.781 ( -0.440 -1.756 0.000) 1.811 4.814 ( -3.992 -1.407 -0.000) 4.232 5.142 ( 4.036 2.018 0.000) 4.512 5.159 ( 2.336 1.457 0.000) 2.753 5.187 ( 3.124 -0.182 0.000) 3.129 5.197 ( 4.271 -1.102 0.000) 4.411 5.244 ( 1.958 0.372 0.000) 1.992 5.266 ( 0.942 -0.122 0.000) 0.950 5.325 ( -0.290 -1.885 0.000) 1.907 5.338 ( 0.603 -2.038 0.000) 2.125 5.356 ( 2.814 -0.595 0.000) 2.876 5.387 ( 2.403 -2.799 0.000) 3.690 5.402 ( 1.962 2.106 -0.000) 2.878 5.466 ( 0.078 0.170 -0.000) 0.187 5.479 ( 1.677 1.960 -0.000) 2.579 5.491 ( 3.680 1.999 0.000) 4.187 5.523 ( -0.336 -0.608 0.000) 0.695 5.538 ( -0.096 2.090 -0.000) 2.092 5.587 ( -3.038 0.488 -0.000) 3.077 5.606 ( -1.781 -1.677 -0.000) 2.446 5.636 ( 1.615 -0.083 0.000) 1.617 5.650 ( 1.533 0.886 0.000) 1.771 5.686 ( -0.625 0.738 -0.000) 0.967 5.742 ( -2.055 -1.236 -0.000) 2.398 5.777 ( -0.151 0.426 -0.000) 0.452 5.795 ( -0.784 -0.520 -0.000) 0.941 5.854 ( 0.666 0.840 -0.000) 1.072 5.857 ( 1.033 -0.077 0.000) 1.035 5.879 ( 0.179 -0.384 0.000) 0.424 5.896 ( -0.054 -0.568 0.000) 0.570 5.965 ( 1.084 1.514 -0.000) 1.862 5.996 ( -0.966 0.412 -0.000) 1.051 6.016 ( 0.467 -0.853 0.000) 0.972 6.042 ( -0.913 -1.252 0.000) 1.549 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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| 0.666 ( 10.174 -10.174 9.464) 17.222 0.682 ( 9.730 -9.730 11.353) 17.839 1.116 ( 2.852 -2.852 -7.345) 8.380 1.132 ( 6.940 -6.940 2.374) 10.098 1.203 ( 12.276 -12.276 8.506) 19.333 1.372 ( -0.687 0.687 1.287) 1.613 1.483 ( -0.309 0.309 -3.404) 3.432 1.540 ( -1.827 1.827 2.748) 3.772 1.578 ( -2.064 2.064 -3.614) 4.646 1.649 ( 0.472 -0.472 0.164) 0.687 1.668 ( -1.104 1.104 -0.059) 1.563 1.730 ( 1.004 -1.004 1.657) 2.182 1.742 ( 3.777 -3.777 0.280) 5.348 1.781 ( -1.315 1.315 1.024) 2.123 1.861 ( 1.841 -1.841 -4.695) 5.369 1.885 ( 2.493 -2.493 2.723) 4.455 1.946 ( 0.863 -0.863 2.792) 3.047 1.965 ( 1.174 -1.174 0.681) 1.795 1.998 ( 0.916 -0.916 -1.325) 1.853 2.019 ( 1.513 -1.513 -0.324) 2.163 2.080 ( 2.190 -2.190 -5.079) 5.949 2.139 ( 2.586 -2.586 -0.020) 3.658 2.229 ( 2.487 -2.487 0.920) 3.636 2.232 ( 1.804 -1.804 -2.267) 3.413 2.284 ( 3.550 -3.550 -1.041) 5.128 2.328 ( 2.546 -2.546 0.339) 3.617 2.366 ( 1.349 -1.349 -5.143) 5.486 2.407 ( 1.405 -1.405 0.359) 2.020 2.444 ( 1.565 -1.565 -0.038) 2.213 2.451 ( 1.215 -1.215 -1.385) 2.206 2.498 ( 3.301 -3.301 -3.961) 6.123 2.511 ( 1.943 -1.943 0.720) 2.841 2.562 ( 2.043 -2.043 -4.283) 5.166 2.563 ( 1.631 -1.631 -2.779) 3.612 2.702 ( 0.097 -0.097 -1.153) 1.161 2.765 ( -0.922 0.922 -0.742) 1.499 2.779 ( -0.951 0.951 1.871) 2.304 2.836 ( 0.092 -0.092 1.607) 1.612 2.874 ( 0.135 -0.135 0.418) 0.460 2.892 ( -1.464 1.464 -0.418) 2.112 2.969 ( 0.759 -0.759 -0.128) 1.081 2.982 ( 1.329 -1.329 0.568) 1.964 2.998 ( 0.390 -0.390 3.002) 3.052 3.022 ( -0.884 0.884 -1.571) 2.008 3.044 ( -0.445 0.445 0.018) 0.630 3.057 ( -1.114 1.114 -0.302) 1.605 3.081 ( 0.566 -0.566 -1.528) 1.725 3.145 ( -0.394 0.394 -2.874) 2.928 3.183 ( -1.676 1.676 4.873) 5.419 3.223 ( -0.381 0.381 3.585) 3.625 3.229 ( 0.629 -0.629 0.511) 1.026 3.303 ( -0.007 0.007 1.832) 1.832 3.410 ( 1.245 -1.245 -1.228) 2.147 3.428 ( -1.957 1.957 -2.637) 3.823 3.556 ( -0.256 0.256 2.596) 2.621 3.585 ( -0.050 0.050 1.231) 1.233 3.703 ( -0.364 0.364 -0.795) 0.947 3.741 ( -1.605 1.605 -1.522) 2.733 3.827 ( -0.952 0.952 -0.528) 1.446 3.864 ( 0.347 -0.347 -2.382) 2.432 3.912 ( -1.173 1.173 -0.394) 1.705 3.945 ( -1.021 1.021 -1.782) 2.294 4.014 ( -2.012 2.012 1.675) 3.302 4.023 ( -2.075 2.075 1.168) 3.159 4.100 ( -5.036 5.036 4.448) 8.397 4.133 ( -6.359 6.359 1.471) 9.112 4.193 ( -4.863 4.863 -0.310) 6.885 4.202 ( -5.717 5.717 0.352) 8.093 4.230 ( -4.375 4.375 -0.310) 6.195 4.251 ( -3.743 3.743 -0.261) 5.299 4.299 ( -4.226 4.226 -1.183) 6.093 4.312 ( -3.444 3.444 -1.171) 5.010 4.361 ( -5.421 5.421 -0.139) 7.667 4.362 ( -4.283 4.283 0.485) 6.077 4.442 ( -2.037 2.037 -0.105) 2.882 4.455 ( -3.223 3.223 0.506) 4.586 4.503 ( -0.318 0.318 -1.984) 2.034 4.519 ( -1.575 1.575 -2.685) 3.489 4.557 ( -0.281 0.281 0.447) 0.598 4.576 ( -1.929 1.929 -1.817) 3.277 4.589 ( -1.517 1.517 2.556) 3.337 4.644 ( 0.259 -0.259 2.335) 2.364 4.692 ( -1.501 1.501 -0.315) 2.147 4.722 ( 0.390 -0.390 -1.477) 1.576 4.757 ( 0.397 -0.397 -0.260) 0.619 4.785 ( 0.761 -0.761 -2.433) 2.661 4.829 ( 0.094 -0.094 -0.092) 0.162 4.839 ( -0.086 0.086 0.112) 0.165 4.980 ( 3.347 -3.347 2.731) 5.465 4.989 ( 2.412 -2.412 2.626) 4.305 5.037 ( 2.303 -2.303 0.703) 3.332 5.069 ( 4.774 -4.774 -1.898) 7.013 5.140 ( 1.415 -1.415 0.669) 2.111 5.149 ( 2.523 -2.523 1.001) 3.706 5.194 ( 2.763 -2.763 -1.989) 4.384 5.235 ( 2.314 -2.314 -3.895) 5.087 5.292 ( 1.816 -1.816 -1.173) 2.824 5.312 ( 3.053 -3.053 -0.717) 4.377 5.352 ( 0.811 -0.811 1.515) 1.900 5.359 ( 0.561 -0.561 1.407) 1.615 5.453 ( 1.556 -1.556 0.267) 2.217 5.499 ( 2.098 -2.098 -0.153) 2.971 5.500 ( 0.951 -0.951 -0.341) 1.387 5.548 ( 0.239 -0.239 0.941) 1.000 5.556 ( 1.776 -1.776 2.332) 3.428 5.626 ( -0.533 0.533 0.684) 1.017 5.635 ( -0.857 0.857 1.201) 1.707 5.664 ( 0.344 -0.344 -1.316) 1.403 5.681 ( -0.229 0.229 1.573) 1.606 5.727 ( 0.033 -0.033 0.533) 0.536 5.754 ( 1.293 -1.293 1.371) 2.285 5.778 ( 0.985 -0.985 -0.896) 1.656 5.813 ( 0.409 -0.409 -0.166) 0.602 5.859 ( -0.149 0.149 -0.006) 0.211 5.860 ( -0.403 0.403 0.085) 0.576 5.892 ( 0.968 -0.968 1.485) 2.020 5.902 ( 0.349 -0.349 -2.772) 2.816 5.944 ( 1.583 -1.583 -2.582) 3.418 6.112 ( -2.939 2.939 0.686) 4.213 6.139 ( -2.799 2.799 -0.505) 3.991 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -13.769 -0.000 -0.000) 13.769 0.727 ( -17.170 -0.000 -0.000) 17.170 1.113 ( 0.191 0.000 0.000) 0.191 1.280 ( 2.274 0.000 0.000) 2.274 1.287 ( -12.167 -0.000 -0.000) 12.167 1.435 ( -8.183 -0.000 -0.000) 8.183 1.453 ( -1.079 -0.000 -0.000) 1.079 1.559 ( 3.323 0.000 0.000) 3.323 1.560 ( 5.093 0.000 0.000) 5.093 1.597 ( -0.389 -0.000 -0.000) 0.389 1.608 ( 3.757 0.000 0.000) 3.757 1.696 ( -1.050 -0.000 -0.000) 1.050 1.697 ( 0.308 0.000 0.000) 0.308 1.820 ( -0.960 -0.000 -0.000) 0.960 1.870 ( -7.004 -0.000 -0.000) 7.004 1.892 ( 0.947 0.000 0.000) 0.947 1.922 ( 2.632 0.000 0.000) 2.632 2.012 ( -3.062 -0.000 -0.000) 3.062 2.063 ( -2.247 -0.000 -0.000) 2.247 2.066 ( -6.574 -0.000 -0.000) 6.574 2.139 ( -3.291 -0.000 -0.000) 3.291 2.227 ( -0.718 -0.000 -0.000) 0.718 2.263 ( -1.813 -0.000 -0.000) 1.813 2.269 ( 0.218 0.000 0.000) 0.218 2.316 ( -4.827 -0.000 -0.000) 4.827 2.336 ( -1.881 -0.000 -0.000) 1.881 2.394 ( -3.049 -0.000 -0.000) 3.049 2.418 ( -3.939 -0.000 -0.000) 3.939 2.471 ( -3.206 -0.000 -0.000) 3.206 2.490 ( -0.784 -0.000 -0.000) 0.784 2.531 ( -1.969 -0.000 -0.000) 1.969 2.592 ( 2.246 0.000 0.000) 2.246 2.616 ( -8.367 -0.000 -0.000) 8.367 2.650 ( 3.140 0.000 0.000) 3.140 2.743 ( -2.143 -0.000 -0.000) 2.143 2.784 ( -4.935 -0.000 -0.000) 4.935 2.796 ( 3.199 0.000 0.000) 3.199 2.832 ( -2.113 -0.000 -0.000) 2.113 2.857 ( -1.274 -0.000 -0.000) 1.274 2.874 ( 0.393 0.000 0.000) 0.393 2.938 ( -0.327 -0.000 -0.000) 0.327 2.946 ( 2.395 0.000 0.000) 2.395 2.964 ( 8.056 0.000 0.000) 8.056 3.000 ( 1.899 0.000 0.000) 1.899 3.029 ( -0.073 -0.000 -0.000) 0.073 3.032 ( 2.242 0.000 0.000) 2.242 3.067 ( 3.995 0.000 0.000) 3.995 3.099 ( 3.382 0.000 0.000) 3.382 3.165 ( -3.183 -0.000 -0.000) 3.183 3.187 ( -0.988 -0.000 -0.000) 0.988 3.247 ( -1.873 -0.000 -0.000) 1.873 3.318 ( -0.516 -0.000 -0.000) 0.516 3.413 ( 4.025 0.000 0.000) 4.025 3.470 ( -2.805 -0.000 -0.000) 2.805 3.521 ( -4.157 -0.000 -0.000) 4.157 3.601 ( -0.877 -0.000 -0.000) 0.877 3.699 ( 1.818 0.000 0.000) 1.818 3.708 ( 4.669 0.000 0.000) 4.669 3.800 ( 4.604 0.000 0.000) 4.604 3.821 ( 2.174 0.000 0.000) 2.174 3.859 ( 6.810 0.000 0.000) 6.810 3.902 ( 2.498 0.000 0.000) 2.498 3.918 ( 4.426 0.000 0.000) 4.426 3.972 ( 3.102 0.000 0.000) 3.102 4.024 ( 2.456 0.000 0.000) 2.456 4.094 ( 4.226 0.000 0.000) 4.226 4.107 ( 4.549 0.000 0.000) 4.549 4.135 ( 2.221 0.000 0.000) 2.221 4.202 ( 4.697 0.000 0.000) 4.697 4.263 ( 2.473 0.000 0.000) 2.473 4.350 ( 1.984 0.000 0.000) 1.984 4.363 ( -1.825 -0.000 -0.000) 1.825 4.383 ( 3.267 0.000 0.000) 3.267 4.401 ( 1.883 0.000 0.000) 1.883 4.439 ( 1.113 0.000 0.000) 1.113 4.502 ( -2.287 -0.000 -0.000) 2.287 4.532 ( -2.311 -0.000 -0.000) 2.311 4.542 ( -0.531 -0.000 -0.000) 0.531 4.560 ( 2.335 0.000 0.000) 2.335 4.577 ( 0.662 0.000 0.000) 0.662 4.582 ( 1.190 0.000 0.000) 1.190 4.631 ( 1.524 0.000 0.000) 1.524 4.681 ( 0.523 0.000 0.000) 0.523 4.711 ( 2.660 0.000 0.000) 2.660 4.743 ( 1.467 0.000 0.000) 1.467 4.743 ( 1.527 0.000 0.000) 1.527 4.788 ( -1.842 -0.000 -0.000) 1.842 4.803 ( 0.309 0.000 0.000) 0.309 4.991 ( -1.083 -0.000 -0.000) 1.083 5.031 ( -4.559 -0.000 -0.000) 4.559 5.069 ( -1.294 -0.000 -0.000) 1.294 5.096 ( 5.076 0.000 0.000) 5.076 5.135 ( -3.644 -0.000 -0.000) 3.644 5.160 ( -3.128 -0.000 -0.000) 3.128 5.230 ( -7.033 -0.000 -0.000) 7.033 5.261 ( -1.218 -0.000 -0.000) 1.218 5.292 ( -4.936 -0.000 -0.000) 4.936 5.306 ( 1.684 0.000 0.000) 1.684 5.341 ( 0.222 0.000 0.000) 0.222 5.391 ( -2.079 -0.000 -0.000) 2.079 5.410 ( 2.012 0.000 0.000) 2.012 5.479 ( 0.854 0.000 0.000) 0.854 5.492 ( 0.619 0.000 0.000) 0.619 5.534 ( 0.295 0.000 0.000) 0.295 5.541 ( 3.301 0.000 0.000) 3.301 5.596 ( -3.580 -0.000 -0.000) 3.580 5.633 ( 0.167 0.000 0.000) 0.167 5.645 ( 1.418 0.000 0.000) 1.418 5.682 ( 0.378 0.000 0.000) 0.378 5.730 ( -2.496 -0.000 -0.000) 2.496 5.785 ( -4.550 -0.000 -0.000) 4.550 5.805 ( 0.781 0.000 0.000) 0.781 5.817 ( -0.759 -0.000 -0.000) 0.759 5.844 ( -1.882 -0.000 -0.000) 1.882 5.850 ( -0.171 -0.000 -0.000) 0.171 5.914 ( -1.096 -0.000 -0.000) 1.096 5.936 ( -1.214 -0.000 -0.000) 1.214 6.020 ( -1.110 -0.000 -0.000) 1.110 6.073 ( 4.238 0.000 0.000) 4.238 6.142 ( 1.913 0.000 0.000) 1.913 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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| 0.506 ( 9.939 0.000 13.996) 17.166 0.593 ( 13.826 0.000 13.326) 19.202 1.014 ( 17.579 0.000 26.617) 31.899 1.068 ( 3.106 -0.000 -9.899) 10.375 1.125 ( 6.514 -0.000 -11.018) 12.799 1.384 ( -3.074 -0.000 0.526) 3.119 1.508 ( 1.395 0.000 3.691) 3.946 1.548 ( -2.872 -0.000 0.094) 2.873 1.576 ( -1.951 -0.000 -4.524) 4.926 1.647 ( 1.624 0.000 0.833) 1.825 1.656 ( -0.915 -0.000 -1.649) 1.886 1.706 ( -1.284 0.000 3.071) 3.328 1.733 ( 1.122 -0.000 -0.424) 1.200 1.800 ( 1.344 0.000 -0.029) 1.345 1.812 ( -0.617 -0.000 -1.101) 1.262 1.877 ( -2.040 -0.000 -1.054) 2.296 1.920 ( 6.434 -0.000 -2.699) 6.977 1.947 ( 0.658 0.000 2.140) 2.238 1.981 ( -1.159 0.000 0.936) 1.490 2.030 ( 4.036 -0.000 -2.410) 4.701 2.098 ( 0.247 -0.000 -3.365) 3.374 2.109 ( 5.008 -0.000 -1.131) 5.134 2.147 ( 2.538 -0.000 -1.978) 3.217 2.248 ( 2.749 -0.000 -1.431) 3.099 2.263 ( 4.689 0.000 1.045) 4.804 2.293 ( 3.372 -0.000 -2.368) 4.120 2.331 ( 1.025 0.000 1.145) 1.537 2.396 ( 2.640 -0.000 -1.508) 3.041 2.424 ( 1.453 -0.000 -6.832) 6.985 2.434 ( 1.538 0.000 0.257) 1.560 2.470 ( 2.698 0.000 4.133) 4.935 2.494 ( 0.914 -0.000 -1.420) 1.689 2.536 ( -0.199 -0.000 -4.392) 4.397 2.556 ( 2.167 -0.000 -4.648) 5.129 2.702 ( -1.181 -0.000 -0.500) 1.283 2.776 ( 0.939 -0.000 -2.603) 2.767 2.801 ( -3.324 0.000 2.628) 4.238 2.824 ( 1.707 0.000 0.971) 1.964 2.886 ( -2.015 0.000 2.987) 3.603 2.905 ( -0.666 -0.000 -1.503) 1.644 2.941 ( -0.296 0.000 0.449) 0.537 2.973 ( 0.387 0.000 0.075) 0.394 2.986 ( 1.390 0.000 3.724) 3.975 3.032 ( -0.968 -0.000 -1.717) 1.971 3.052 ( -0.121 0.000 0.194) 0.228 3.062 ( 1.335 -0.000 -2.658) 2.974 3.080 ( -1.426 -0.000 -0.959) 1.718 3.145 ( -0.439 -0.000 -2.640) 2.676 3.192 ( -2.692 0.000 3.183) 4.168 3.223 ( 0.329 0.000 2.222) 2.246 3.234 ( -0.484 0.000 4.603) 4.628 3.302 ( 2.369 0.000 1.973) 3.083 3.397 ( 1.993 -0.000 -1.403) 2.437 3.451 ( -1.747 -0.000 -1.328) 2.194 3.557 ( -1.455 0.000 1.867) 2.367 3.591 ( 0.652 0.000 0.090) 0.658 3.706 ( -0.996 -0.000 -0.305) 1.041 3.760 ( -2.652 -0.000 -1.914) 3.271 3.831 ( -0.425 -0.000 -1.513) 1.571 3.848 ( 0.627 -0.000 -0.378) 0.732 3.918 ( -2.025 -0.000 -1.976) 2.829 3.955 ( 0.558 -0.000 -0.855) 1.021 4.035 ( -2.630 0.000 0.734) 2.731 4.044 ( -2.788 0.000 2.511) 3.752 4.140 ( -7.349 0.000 4.270) 8.499 4.222 ( -8.756 -0.000 -0.256) 8.760 4.229 ( -7.382 -0.000 0.109) 7.383 4.238 ( -6.094 -0.000 -0.308) 6.102 4.283 ( -2.611 -0.000 0.236) 2.622 4.306 ( -2.058 -0.000 -1.104) 2.335 4.358 ( -2.269 0.000 2.239) 3.188 4.391 ( -2.615 -0.000 0.329) 2.635 4.417 ( -3.737 -0.000 -1.761) 4.131 4.438 ( 0.297 -0.000 -1.326) 1.359 4.474 ( -1.893 -0.000 -0.175) 1.901 4.479 ( 1.721 0.000 0.313) 1.750 4.531 ( -1.518 0.000 0.852) 1.741 4.549 ( -1.309 -0.000 -2.683) 2.986 4.565 ( -3.260 -0.000 0.182) 3.265 4.587 ( -2.048 -0.000 -0.272) 2.066 4.634 ( -0.274 0.000 0.583) 0.644 4.658 ( -2.500 -0.000 -2.216) 3.341 4.678 ( -2.438 -0.000 -0.444) 2.478 4.716 ( -2.175 -0.000 -1.452) 2.615 4.735 ( 0.293 0.000 0.919) 0.964 4.762 ( -0.542 0.000 0.459) 0.711 4.815 ( 0.112 -0.000 -0.735) 0.744 4.850 ( 0.358 0.000 0.125) 0.379 4.918 ( 3.052 0.000 -0.129) 3.055 4.975 ( 1.937 0.000 3.543) 4.038 5.002 ( 2.602 0.000 2.027) 3.299 5.013 ( 7.998 0.000 -0.579) 8.019 5.120 ( 1.632 0.000 -0.134) 1.637 5.128 ( 2.287 0.000 1.022) 2.505 5.167 ( 1.693 -0.000 -1.333) 2.154 5.217 ( 0.636 -0.000 -1.463) 1.596 5.241 ( 4.432 0.000 0.351) 4.446 5.285 ( 2.578 -0.000 -4.160) 4.894 5.342 ( 0.177 0.000 1.609) 1.618 5.355 ( -0.338 0.000 1.556) 1.592 5.430 ( 1.959 0.000 1.264) 2.331 5.459 ( 0.770 -0.000 -1.128) 1.366 5.489 ( 3.556 0.000 -0.496) 3.590 5.532 ( 0.774 0.000 1.304) 1.517 5.563 ( -0.244 0.000 1.421) 1.442 5.626 ( -0.972 -0.000 -0.538) 1.111 5.639 ( -0.774 0.000 1.011) 1.273 5.651 ( 0.242 -0.000 -0.936) 0.966 5.704 ( 2.378 0.000 0.565) 2.444 5.726 ( 0.019 0.000 0.772) 0.772 5.728 ( -0.693 0.000 1.065) 1.271 5.766 ( 0.714 -0.000 -0.584) 0.923 5.802 ( 0.993 0.000 0.255) 1.025 5.840 ( -0.701 -0.000 -0.605) 0.926 5.857 ( -1.110 0.000 0.759) 1.345 5.890 ( 1.476 0.000 0.400) 1.529 5.910 ( 0.985 -0.000 -0.921) 1.349 5.939 ( 4.894 -0.000 -3.632) 6.095 6.150 ( -4.642 -0.000 0.645) 4.687 6.176 ( -2.470 -0.000 0.006) 2.470 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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| 1.157 ( -0.000 6.730 0.000) 6.730 1.169 ( 0.000 9.364 0.000) 9.364 1.247 ( -0.000 4.669 -0.000) 4.669 1.269 ( 0.000 2.276 0.000) 2.276 1.402 ( 0.000 2.224 0.000) 2.224 1.425 ( 0.000 0.827 0.000) 0.827 1.465 ( 0.000 -1.348 -0.000) 1.348 1.470 ( -0.000 -1.358 0.000) 1.358 1.591 ( 0.000 -2.042 0.000) 2.042 1.629 ( 0.000 -0.947 -0.000) 0.947 1.680 ( 0.000 -3.212 -0.000) 3.212 1.696 ( -0.000 -3.266 0.000) 3.266 1.861 ( -0.000 2.945 0.000) 2.945 1.872 ( 0.000 5.867 -0.000) 5.867 1.940 ( 0.000 4.280 -0.000) 4.280 1.994 ( 0.000 -0.755 -0.000) 0.755 2.049 ( 0.000 5.158 -0.000) 5.158 2.064 ( 0.000 3.502 0.000) 3.502 2.177 ( 0.000 0.376 0.000) 0.376 2.178 ( -0.000 3.486 -0.000) 3.486 2.240 ( 0.000 4.963 0.000) 4.963 2.285 ( 0.000 -1.344 0.000) 1.344 2.300 ( 0.000 1.401 -0.000) 1.401 2.338 ( 0.000 -0.314 0.000) 0.314 2.419 ( 0.000 2.596 0.000) 2.596 2.437 ( 0.000 3.030 0.000) 3.030 2.480 ( 0.000 4.973 0.000) 4.973 2.528 ( 0.000 0.978 0.000) 0.978 2.560 ( 0.000 3.323 0.000) 3.323 2.567 ( 0.000 -0.000 -0.000) 0.000 2.626 ( -0.000 1.779 -0.000) 1.779 2.641 ( 0.000 2.814 0.000) 2.814 2.660 ( 0.000 2.084 0.000) 2.084 2.724 ( -0.000 2.192 0.000) 2.192 2.758 ( 0.000 3.589 0.000) 3.589 2.804 ( 0.000 2.781 0.000) 2.781 2.822 ( 0.000 0.551 0.000) 0.551 2.833 ( 0.000 -0.605 0.000) 0.605 2.878 ( 0.000 0.535 0.000) 0.535 2.881 ( 0.000 0.651 -0.000) 0.651 2.929 ( 0.000 1.742 -0.000) 1.742 2.937 ( -0.000 0.042 0.000) 0.042 2.948 ( -0.000 -0.597 -0.000) 0.597 2.985 ( -0.000 -1.331 0.000) 1.331 3.025 ( 0.000 0.384 0.000) 0.384 3.032 ( 0.000 3.144 0.000) 3.144 3.092 ( 0.000 0.508 -0.000) 0.508 3.108 ( 0.000 -0.327 0.000) 0.327 3.163 ( 0.000 -1.541 0.000) 1.541 3.180 ( -0.000 -0.881 -0.000) 0.881 3.291 ( 0.000 1.708 0.000) 1.708 3.310 ( 0.000 2.860 0.000) 2.860 3.386 ( 0.000 -0.525 0.000) 0.525 3.409 ( 0.000 -2.941 0.000) 2.941 3.479 ( 0.000 -4.839 0.000) 4.839 3.494 ( 0.000 -4.319 0.000) 4.319 3.642 ( -0.000 -5.476 0.000) 5.476 3.653 ( 0.000 -0.971 0.000) 0.971 3.723 ( 0.000 -0.503 0.000) 0.503 3.728 ( -0.000 -2.844 -0.000) 2.844 3.834 ( 0.000 -1.929 0.000) 1.929 3.842 ( 0.000 -2.386 0.000) 2.386 3.868 ( -0.000 -1.138 0.000) 1.138 3.886 ( 0.000 -1.620 -0.000) 1.620 3.909 ( 0.000 -1.771 0.000) 1.771 3.918 ( 0.000 -1.175 -0.000) 1.175 3.957 ( 0.000 -5.138 0.000) 5.138 3.982 ( 0.000 -7.572 -0.000) 7.572 3.991 ( 0.000 -2.590 0.000) 2.590 4.032 ( 0.000 -4.275 0.000) 4.275 4.067 ( 0.000 -6.182 0.000) 6.182 4.089 ( 0.000 -6.065 0.000) 6.065 4.200 ( 0.000 -2.036 -0.000) 2.036 4.228 ( 0.000 -2.474 0.000) 2.474 4.296 ( 0.000 -2.412 0.000) 2.412 4.316 ( 0.000 -2.740 0.000) 2.740 4.444 ( 0.000 0.885 0.000) 0.885 4.498 ( 0.000 -1.773 0.000) 1.773 4.516 ( 0.000 -1.606 -0.000) 1.606 4.526 ( 0.000 -0.912 0.000) 0.912 4.629 ( 0.000 2.112 0.000) 2.112 4.656 ( 0.000 0.308 0.000) 0.308 4.680 ( 0.000 1.049 0.000) 1.049 4.715 ( 0.000 0.017 0.000) 0.017 4.732 ( 0.000 -1.026 -0.000) 1.026 4.768 ( 0.000 -0.089 0.000) 0.089 4.786 ( 0.000 -1.251 -0.000) 1.251 4.806 ( 0.000 -3.216 0.000) 3.216 5.120 ( 0.000 4.301 0.000) 4.301 5.149 ( 0.000 3.461 0.000) 3.461 5.193 ( 0.000 2.981 0.000) 2.981 5.242 ( 0.000 1.512 -0.000) 1.512 5.254 ( -0.000 0.512 -0.000) 0.512 5.267 ( -0.000 0.619 0.000) 0.619 5.292 ( 0.000 2.238 0.000) 2.238 5.329 ( 0.000 2.765 0.000) 2.765 5.376 ( 0.000 2.209 0.000) 2.209 5.392 ( 0.000 1.830 0.000) 1.830 5.397 ( -0.000 2.056 -0.000) 2.056 5.455 ( 0.000 0.145 0.000) 0.145 5.482 ( 0.000 3.312 -0.000) 3.312 5.490 ( 0.000 1.872 0.000) 1.872 5.526 ( 0.000 -0.248 -0.000) 0.248 5.535 ( -0.000 -1.191 0.000) 1.191 5.590 ( 0.000 -2.482 0.000) 2.482 5.603 ( -0.000 -1.750 -0.000) 1.750 5.633 ( 0.000 1.850 0.000) 1.850 5.661 ( 0.000 0.910 0.000) 0.910 5.675 ( 0.000 -0.177 0.000) 0.177 5.743 ( 0.000 -2.083 0.000) 2.083 5.779 ( 0.000 -0.652 0.000) 0.652 5.798 ( 0.000 -0.225 0.000) 0.225 5.852 ( 0.000 1.138 0.000) 1.138 5.860 ( 0.000 0.975 -0.000) 0.975 5.881 ( 0.000 -0.235 -0.000) 0.235 5.885 ( 0.000 -0.465 0.000) 0.465 5.971 ( 0.000 1.139 0.000) 1.139 6.003 ( 0.000 0.562 -0.000) 0.562 6.022 ( 0.000 -0.592 0.000) 0.592 6.028 ( -0.000 -1.160 -0.000) 1.160 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 9.436 6.247 0.000) 11.316 1.062 ( 4.301 -3.657 0.000) 5.646 1.090 ( 4.859 10.398 -0.000) 11.477 1.272 ( 1.162 -5.563 0.000) 5.683 1.313 ( 5.713 -4.413 0.000) 7.219 1.401 ( 0.625 -3.677 0.000) 3.730 1.483 ( -1.364 -1.390 0.000) 1.947 1.498 ( -1.109 -1.269 0.000) 1.685 1.577 ( 1.506 1.018 0.000) 1.818 1.673 ( 1.977 0.939 0.000) 2.189 1.699 ( 2.441 2.012 0.000) 3.163 1.738 ( 1.543 1.944 -0.000) 2.482 1.758 ( 2.150 2.819 -0.000) 3.545 1.804 ( -0.463 -0.142 -0.000) 0.484 1.888 ( 2.603 -0.588 0.000) 2.669 1.922 ( 2.576 1.626 0.000) 3.047 1.995 ( -0.260 -1.025 0.000) 1.057 2.077 ( 2.297 2.097 0.000) 3.111 2.096 ( 1.866 6.568 -0.000) 6.828 2.166 ( -0.803 2.241 -0.000) 2.381 2.199 ( 1.199 -2.580 0.000) 2.845 2.229 ( 1.225 -5.003 0.000) 5.151 2.285 ( 5.005 2.651 0.000) 5.664 2.308 ( 2.843 -2.215 0.000) 3.604 2.337 ( 0.589 -0.163 0.000) 0.612 2.397 ( 1.773 -2.459 0.000) 3.032 2.454 ( 2.374 -0.043 0.000) 2.375 2.473 ( 1.589 -2.919 0.000) 3.324 2.503 ( 2.030 -1.111 0.000) 2.314 2.513 ( 0.724 -0.584 0.000) 0.930 2.567 ( 2.787 -0.563 0.000) 2.844 2.597 ( 2.413 -0.407 0.000) 2.447 2.630 ( 2.829 0.795 0.000) 2.938 2.714 ( -1.397 -0.352 -0.000) 1.441 2.743 ( -1.029 -3.130 0.000) 3.295 2.782 ( 1.277 -2.964 0.000) 3.227 2.794 ( 0.431 -0.778 0.000) 0.889 2.832 ( 1.183 -2.508 0.000) 2.773 2.865 ( -1.144 -1.785 0.000) 2.120 2.882 ( -0.753 4.690 -0.000) 4.750 2.890 ( 0.643 -0.296 0.000) 0.708 2.932 ( 0.169 0.910 -0.000) 0.926 2.956 ( 1.283 0.748 0.000) 1.485 2.964 ( 0.592 -1.122 0.000) 1.268 2.989 ( 2.505 2.691 -0.000) 3.677 3.039 ( 2.726 -1.058 0.000) 2.924 3.062 ( -0.474 1.726 -0.000) 1.790 3.098 ( 1.112 1.240 -0.000) 1.665 3.168 ( -0.922 -0.151 -0.000) 0.935 3.207 ( -0.609 -0.030 -0.000) 0.610 3.284 ( 0.218 0.014 0.000) 0.218 3.295 ( -0.225 0.450 -0.000) 0.503 3.380 ( 0.130 -0.835 0.000) 0.845 3.469 ( -3.075 -0.158 -0.000) 3.079 3.569 ( -2.622 2.189 -0.000) 3.416 3.580 ( -4.494 -1.196 -0.000) 4.651 3.648 ( 0.507 0.457 0.000) 0.683 3.662 ( 0.941 -0.498 0.000) 1.065 3.738 ( -1.222 1.233 -0.000) 1.736 3.773 ( 0.094 -1.046 0.000) 1.051 3.830 ( 1.728 -0.063 0.000) 1.729 3.864 ( -0.495 1.327 -0.000) 1.417 3.876 ( 0.478 0.125 0.000) 0.494 3.933 ( -1.644 0.608 -0.000) 1.752 3.967 ( -3.739 -0.641 -0.000) 3.793 4.007 ( -3.201 -0.658 -0.000) 3.268 4.052 ( -3.034 1.835 -0.000) 3.546 4.088 ( -4.187 0.752 -0.000) 4.254 4.117 ( -1.788 -0.963 -0.000) 2.031 4.136 ( -9.467 -0.713 -0.000) 9.494 4.186 ( -10.639 0.055 -0.000) 10.639 4.237 ( -4.619 -1.818 -0.000) 4.964 4.305 ( -9.520 1.038 -0.000) 9.576 4.334 ( -4.800 -1.352 -0.000) 4.987 4.362 ( -7.814 0.632 -0.000) 7.839 4.391 ( -4.289 0.262 -0.000) 4.297 4.475 ( -3.257 -0.800 -0.000) 3.354 4.516 ( -3.859 -0.762 -0.000) 3.933 4.559 ( 0.232 -1.044 0.000) 1.070 4.581 ( -0.047 -0.147 0.000) 0.154 4.588 ( 2.605 2.882 -0.000) 3.885 4.647 ( 1.316 -2.271 0.000) 2.625 4.655 ( 0.417 2.140 -0.000) 2.180 4.719 ( -1.112 0.153 -0.000) 1.123 4.731 ( 0.431 0.986 -0.000) 1.076 4.753 ( 1.172 -1.358 0.000) 1.794 4.773 ( 1.170 -1.682 0.000) 2.049 4.882 ( -1.181 0.180 -0.000) 1.195 5.036 ( 4.694 2.140 0.000) 5.159 5.078 ( 7.053 -3.105 0.000) 7.706 5.108 ( 3.522 -1.526 0.000) 3.839 5.132 ( 2.096 2.335 -0.000) 3.138 5.201 ( 1.959 0.802 0.000) 2.117 5.248 ( 1.211 2.286 -0.000) 2.587 5.282 ( 2.112 -2.724 0.000) 3.447 5.311 ( 1.769 -1.341 0.000) 2.220 5.335 ( 2.094 -1.972 0.000) 2.876 5.353 ( -0.398 -1.897 0.000) 1.938 5.363 ( 1.503 0.401 0.000) 1.555 5.393 ( 4.302 1.744 0.000) 4.641 5.435 ( 2.064 3.759 -0.000) 4.288 5.471 ( 0.522 -0.311 0.000) 0.608 5.507 ( 2.185 0.653 0.000) 2.280 5.529 ( 0.806 1.372 -0.000) 1.591 5.583 ( 2.536 1.093 0.000) 2.761 5.616 ( -0.358 -0.172 -0.000) 0.397 5.621 ( 1.388 -1.766 0.000) 2.246 5.646 ( -1.324 0.474 -0.000) 1.406 5.682 ( 0.666 0.806 -0.000) 1.046 5.774 ( 0.133 -0.623 0.000) 0.637 5.791 ( -1.087 1.493 -0.000) 1.847 5.818 ( -0.910 -0.741 -0.000) 1.174 5.830 ( 0.073 -0.949 0.000) 0.952 5.847 ( -0.242 0.706 -0.000) 0.747 5.889 ( -0.349 -0.316 -0.000) 0.471 5.896 ( -0.036 -0.330 0.000) 0.332 5.953 ( -0.048 1.296 -0.000) 1.296 5.999 ( 0.058 -0.995 0.000) 0.997 6.042 ( -2.259 1.180 -0.000) 2.549 6.068 ( -1.530 -2.217 0.000) 2.694 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 4.844 -7.932 0.000) 9.294 1.103 ( 7.932 -4.844 0.000) 9.294 1.240 ( 3.116 -6.152 0.000) 6.896 1.240 ( 6.152 -3.116 0.000) 6.896 1.384 ( -1.951 -2.175 0.000) 2.922 1.384 ( 2.175 1.951 0.000) 2.922 1.448 ( -3.836 -2.897 0.000) 4.807 1.448 ( 2.897 3.836 0.000) 4.807 1.594 ( -3.082 0.511 -0.000) 3.124 1.594 ( -0.511 3.082 -0.000) 3.124 1.747 ( -1.396 0.586 0.000) 1.514 1.747 ( -0.586 1.396 0.000) 1.514 1.887 ( 0.282 -2.909 0.000) 2.923 1.887 ( 2.909 -0.282 0.000) 2.923 1.923 ( -1.948 -2.837 0.000) 3.441 1.923 ( 2.837 1.948 0.000) 3.441 2.083 ( 0.624 -7.260 0.000) 7.287 2.083 ( 7.260 -0.624 0.000) 7.287 2.159 ( 2.360 -2.490 0.000) 3.431 2.159 ( 2.490 -2.360 0.000) 3.431 2.183 ( 3.554 -5.771 0.000) 6.778 2.183 ( 5.771 -3.554 0.000) 6.778 2.289 ( -1.849 -4.416 0.000) 4.787 2.289 ( 4.416 1.849 0.000) 4.787 2.383 ( 2.103 -4.782 0.000) 5.224 2.383 ( 4.782 -2.103 0.000) 5.224 2.490 ( 2.403 -5.109 0.000) 5.646 2.490 ( 5.109 -2.403 0.000) 5.646 2.499 ( 2.681 -3.609 0.000) 4.496 2.499 ( 3.609 -2.681 0.000) 4.496 2.568 ( 2.091 -2.300 0.000) 3.109 2.568 ( 2.300 -2.091 0.000) 3.109 2.691 ( 0.718 -1.240 0.000) 1.433 2.691 ( 1.240 -0.718 0.000) 1.433 2.745 ( 3.658 -4.133 0.000) 5.519 2.745 ( 4.133 -3.658 0.000) 5.519 2.811 ( -0.202 -0.091 0.000) 0.221 2.811 ( 0.091 0.202 0.000) 0.221 2.847 ( -2.334 -1.654 0.000) 2.861 2.847 ( 1.654 2.334 0.000) 2.861 2.952 ( -3.193 0.935 0.000) 3.327 2.952 ( -0.935 3.193 0.000) 3.327 3.002 ( -1.823 0.046 0.000) 1.823 3.002 ( -0.046 1.823 0.000) 1.823 3.050 ( -0.263 0.078 0.000) 0.274 3.050 ( -0.078 0.263 0.000) 0.274 3.104 ( -0.067 -0.870 0.000) 0.872 3.104 ( 0.870 0.067 0.000) 0.872 3.174 ( -1.656 0.436 0.000) 1.712 3.174 ( -0.436 1.656 0.000) 1.712 3.298 ( 0.869 -1.846 0.000) 2.041 3.298 ( 1.846 -0.869 0.000) 2.041 3.397 ( -0.956 -1.122 0.000) 1.474 3.397 ( 1.122 0.956 0.000) 1.474 3.525 ( -4.956 3.148 -0.000) 5.871 3.525 ( -3.148 4.956 -0.000) 5.871 3.680 ( -2.889 -1.379 -0.000) 3.202 3.680 ( 1.379 2.889 -0.000) 3.202 3.765 ( -5.558 0.858 -0.000) 5.624 3.765 ( -0.858 5.558 -0.000) 5.624 3.854 ( -3.260 1.383 -0.000) 3.541 3.854 ( -1.383 3.260 -0.000) 3.541 3.923 ( -5.271 0.473 -0.000) 5.292 3.923 ( -0.473 5.271 -0.000) 5.292 3.956 ( -4.584 2.224 -0.000) 5.095 3.956 ( -2.224 4.584 -0.000) 5.095 4.000 ( -7.134 -0.058 -0.000) 7.134 4.000 ( 0.058 7.134 -0.000) 7.134 4.056 ( -6.482 2.616 -0.000) 6.990 4.056 ( -2.616 6.482 -0.000) 6.990 4.117 ( -4.201 3.010 0.000) 5.168 4.117 ( -3.010 4.201 0.000) 5.168 4.210 ( -2.844 0.550 0.000) 2.897 4.210 ( -0.550 2.844 0.000) 2.897 4.327 ( -3.431 1.562 -0.000) 3.770 4.327 ( -1.562 3.431 -0.000) 3.770 4.449 ( -1.126 0.541 0.000) 1.249 4.449 ( -0.541 1.126 0.000) 1.249 4.571 ( -0.688 -0.211 0.000) 0.720 4.571 ( 0.211 0.688 0.000) 0.720 4.648 ( 0.088 -0.379 0.000) 0.389 4.648 ( 0.379 -0.088 0.000) 0.389 4.706 ( -2.258 -2.388 0.000) 3.286 4.706 ( 2.388 2.258 0.000) 3.286 4.734 ( -0.326 -0.390 0.000) 0.508 4.734 ( 0.390 0.326 0.000) 0.508 4.793 ( -3.606 -0.608 -0.000) 3.657 4.793 ( 0.608 3.606 -0.000) 3.657 5.133 ( 2.146 -3.401 0.000) 4.021 5.133 ( 3.401 -2.146 0.000) 4.021 5.170 ( 1.825 -3.008 0.000) 3.518 5.170 ( 3.008 -1.825 0.000) 3.518 5.235 ( 0.200 -3.281 0.000) 3.287 5.235 ( 3.281 -0.200 0.000) 3.287 5.298 ( 1.916 -3.450 0.000) 3.946 5.298 ( 3.450 -1.916 0.000) 3.946 5.317 ( 1.375 -1.571 0.000) 2.087 5.317 ( 1.571 -1.375 0.000) 2.087 5.448 ( -0.683 -2.094 0.000) 2.203 5.448 ( 2.094 0.683 0.000) 2.203 5.503 ( -1.225 -2.065 0.000) 2.401 5.503 ( 2.065 1.225 0.000) 2.401 5.553 ( -1.420 -1.440 0.000) 2.022 5.553 ( 1.440 1.420 0.000) 2.022 5.598 ( -2.733 0.951 0.000) 2.894 5.598 ( -0.951 2.733 0.000) 2.894 5.653 ( -0.525 -0.965 0.000) 1.099 5.653 ( 0.965 0.525 0.000) 1.099 5.712 ( -1.175 -0.393 0.000) 1.239 5.712 ( 0.393 1.175 0.000) 1.239 5.779 ( -0.493 -0.979 0.000) 1.096 5.779 ( 0.979 0.493 0.000) 1.096 5.854 ( 0.021 -1.936 0.000) 1.937 5.854 ( 1.936 -0.021 0.000) 1.937 5.875 ( -0.500 -0.906 0.000) 1.035 5.875 ( 0.906 0.500 0.000) 1.035 5.977 ( 0.249 -1.775 0.000) 1.793 5.977 ( 1.775 -0.249 0.000) 1.793 6.029 ( -2.042 0.141 -0.000) 2.047 6.029 ( -0.141 2.042 -0.000) 2.047 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -7.418 -0.000 -0.000) 7.418 1.024 ( 6.930 0.000 0.000) 6.930 1.039 ( -13.833 -0.000 -0.000) 13.833 1.225 ( 2.371 0.000 0.000) 2.371 1.272 ( 8.839 0.000 0.000) 8.839 1.395 ( 4.665 0.000 0.000) 4.665 1.510 ( 1.200 0.000 0.000) 1.200 1.513 ( 0.220 0.000 0.000) 0.220 1.529 ( -0.995 -0.000 -0.000) 0.995 1.654 ( -5.137 -0.000 -0.000) 5.137 1.656 ( -3.952 -0.000 -0.000) 3.952 1.718 ( -0.122 -0.000 -0.000) 0.122 1.724 ( -2.121 -0.000 -0.000) 2.121 1.850 ( -1.594 -0.000 -0.000) 1.594 1.855 ( 3.026 0.000 0.000) 3.026 1.889 ( 0.066 0.000 0.000) 0.066 2.008 ( 0.734 0.000 0.000) 0.734 2.036 ( -5.156 -0.000 -0.000) 5.156 2.088 ( 0.108 0.000 0.000) 0.108 2.194 ( -1.294 -0.000 -0.000) 1.294 2.199 ( -1.712 -0.000 -0.000) 1.712 2.209 ( -0.939 -0.000 -0.000) 0.939 2.219 ( 3.036 0.000 0.000) 3.036 2.267 ( 5.063 0.000 0.000) 5.063 2.336 ( -3.040 -0.000 -0.000) 3.040 2.387 ( 3.079 0.000 0.000) 3.079 2.419 ( -0.853 -0.000 -0.000) 0.853 2.458 ( 6.874 0.000 0.000) 6.874 2.493 ( 0.009 0.000 0.000) 0.009 2.499 ( -0.731 -0.000 -0.000) 0.731 2.525 ( -0.932 -0.000 -0.000) 0.932 2.587 ( -2.710 -0.000 -0.000) 2.710 2.589 ( 5.771 0.000 0.000) 5.771 2.725 ( 1.811 0.000 0.000) 1.811 2.755 ( 2.204 0.000 0.000) 2.204 2.785 ( 6.224 0.000 0.000) 6.224 2.791 ( -3.161 -0.000 -0.000) 3.161 2.814 ( -0.910 -0.000 -0.000) 0.910 2.877 ( 3.123 0.000 0.000) 3.123 2.892 ( -4.630 -0.000 -0.000) 4.630 2.897 ( 0.842 0.000 0.000) 0.842 2.912 ( 0.072 0.000 0.000) 0.072 2.953 ( -3.377 -0.000 -0.000) 3.377 2.953 ( -0.632 -0.000 -0.000) 0.632 2.975 ( -0.628 -0.000 -0.000) 0.628 2.986 ( 2.116 0.000 0.000) 2.116 3.071 ( -1.775 -0.000 -0.000) 1.775 3.086 ( -1.772 -0.000 -0.000) 1.772 3.187 ( 1.628 0.000 0.000) 1.628 3.201 ( -0.380 -0.000 -0.000) 0.380 3.276 ( -1.059 -0.000 -0.000) 1.059 3.300 ( 0.772 0.000 0.000) 0.772 3.387 ( 0.387 0.000 0.000) 0.387 3.505 ( 0.087 0.000 0.000) 0.087 3.597 ( -3.081 -0.000 -0.000) 3.081 3.631 ( -0.786 -0.000 -0.000) 0.786 3.644 ( 2.815 0.000 0.000) 2.815 3.648 ( -0.753 -0.000 -0.000) 0.753 3.747 ( -1.396 -0.000 -0.000) 1.396 3.762 ( 1.881 0.000 0.000) 1.881 3.804 ( -0.165 -0.000 -0.000) 0.165 3.871 ( 0.448 0.000 0.000) 0.448 3.872 ( -0.970 -0.000 -0.000) 0.970 3.949 ( -1.176 -0.000 -0.000) 1.176 3.994 ( -0.165 -0.000 -0.000) 0.165 4.054 ( 0.781 0.000 0.000) 0.781 4.075 ( -0.458 -0.000 -0.000) 0.458 4.125 ( 1.809 0.000 0.000) 1.809 4.137 ( -1.573 -0.000 -0.000) 1.573 4.225 ( 0.948 0.000 0.000) 0.948 4.306 ( 0.713 0.000 0.000) 0.713 4.367 ( 0.215 0.000 0.000) 0.215 4.376 ( 0.168 0.000 0.000) 0.168 4.409 ( -1.512 -0.000 -0.000) 1.512 4.441 ( -1.391 -0.000 -0.000) 1.391 4.515 ( 1.410 0.000 0.000) 1.410 4.517 ( 1.278 0.000 0.000) 1.278 4.547 ( -0.407 -0.000 -0.000) 0.407 4.550 ( 1.702 0.000 0.000) 1.702 4.572 ( -0.926 -0.000 -0.000) 0.926 4.592 ( 0.160 0.000 0.000) 0.160 4.609 ( 1.001 0.000 0.000) 1.001 4.665 ( -0.583 -0.000 -0.000) 0.583 4.674 ( 0.847 0.000 0.000) 0.847 4.716 ( 1.028 0.000 0.000) 1.028 4.729 ( -0.647 -0.000 -0.000) 0.647 4.798 ( -0.060 -0.000 -0.000) 0.060 4.841 ( -2.874 -0.000 -0.000) 2.874 4.969 ( 3.721 0.000 0.000) 3.721 5.014 ( 1.561 0.000 0.000) 1.561 5.066 ( 0.830 0.000 0.000) 0.830 5.108 ( -3.000 -0.000 -0.000) 3.000 5.189 ( -1.111 -0.000 -0.000) 1.111 5.223 ( -2.425 -0.000 -0.000) 2.425 5.266 ( 2.081 0.000 0.000) 2.081 5.270 ( 0.888 0.000 0.000) 0.888 5.327 ( 0.877 0.000 0.000) 0.877 5.332 ( -0.673 -0.000 -0.000) 0.673 5.355 ( 3.272 0.000 0.000) 3.272 5.379 ( -3.382 -0.000 -0.000) 3.382 5.417 ( -3.233 -0.000 -0.000) 3.233 5.449 ( 1.497 0.000 0.000) 1.497 5.466 ( 0.322 0.000 0.000) 0.322 5.530 ( -2.190 -0.000 -0.000) 2.190 5.548 ( -1.001 -0.000 -0.000) 1.001 5.600 ( 1.751 0.000 0.000) 1.751 5.623 ( 0.296 0.000 0.000) 0.296 5.661 ( -2.395 -0.000 -0.000) 2.395 5.672 ( 1.115 0.000 0.000) 1.115 5.768 ( 0.265 0.000 0.000) 0.265 5.801 ( -1.090 -0.000 -0.000) 1.090 5.806 ( 1.819 0.000 0.000) 1.819 5.850 ( 0.232 0.000 0.000) 0.232 5.869 ( -0.275 -0.000 -0.000) 0.275 5.869 ( -2.791 -0.000 -0.000) 2.791 5.904 ( 1.346 0.000 0.000) 1.346 5.958 ( 0.364 0.000 0.000) 0.364 6.000 ( 0.961 0.000 0.000) 0.961 6.069 ( -2.997 -0.000 -0.000) 2.997 6.086 ( 3.663 0.000 0.000) 3.663 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 0.000 19.149) 19.149 0.389 ( 0.000 0.000 19.149) 19.149 0.804 ( 0.000 0.000 39.348) 39.348 1.051 ( -0.000 -0.000 -13.653) 13.653 1.051 ( -0.000 -0.000 -13.653) 13.653 1.471 ( 0.000 0.000 0.297) 0.297 1.494 ( 0.000 0.000 5.317) 5.317 1.494 ( 0.000 0.000 5.317) 5.317 1.560 ( -0.000 -0.000 -2.997) 2.997 1.665 ( -0.000 -0.000 -0.267) 0.267 1.665 ( -0.000 -0.000 -0.267) 0.267 1.728 ( 0.000 0.000 1.334) 1.334 1.735 ( -0.000 -0.000 -2.539) 2.539 1.791 ( 0.000 0.000 0.874) 0.874 1.841 ( -0.000 -0.000 -2.907) 2.907 1.841 ( -0.000 -0.000 -2.907) 2.907 1.850 ( -0.000 -0.000 -3.198) 3.198 2.000 ( 0.000 0.000 1.131) 1.131 2.005 ( 0.000 0.000 0.401) 0.401 2.020 ( -0.000 -0.000 -4.066) 4.066 2.020 ( -0.000 -0.000 -4.066) 4.066 2.051 ( 0.000 0.000 2.689) 2.689 2.117 ( -0.000 -0.000 -4.030) 4.030 2.209 ( 0.000 0.000 1.918) 1.918 2.209 ( 0.000 0.000 1.918) 1.918 2.290 ( -0.000 -0.000 -8.939) 8.939 2.338 ( 0.000 0.000 3.452) 3.452 2.338 ( 0.000 0.000 3.452) 3.452 2.374 ( -0.000 -0.000 -14.418) 14.418 2.446 ( 0.000 0.000 6.735) 6.735 2.446 ( 0.000 0.000 6.735) 6.735 2.499 ( -0.000 -0.000 -5.473) 5.473 2.533 ( -0.000 -0.000 -5.385) 5.385 2.533 ( -0.000 -0.000 -5.385) 5.385 2.762 ( -0.000 -0.000 -1.373) 1.373 2.762 ( -0.000 -0.000 -1.373) 1.373 2.769 ( 0.000 0.000 1.269) 1.269 2.848 ( -0.000 -0.000 -0.458) 0.458 2.917 ( 0.000 0.000 0.002) 0.002 2.917 ( 0.000 0.000 0.002) 0.002 2.956 ( 0.000 0.000 2.114) 2.114 2.956 ( 0.000 0.000 2.114) 2.114 2.972 ( 0.000 0.000 2.733) 2.733 3.040 ( -0.000 -0.000 -1.972) 1.972 3.050 ( -0.000 -0.000 -1.655) 1.655 3.050 ( -0.000 -0.000 -1.655) 1.655 3.062 ( 0.000 0.000 0.501) 0.501 3.144 ( -0.000 -0.000 -2.895) 2.895 3.222 ( 0.000 0.000 2.787) 2.787 3.222 ( 0.000 0.000 2.787) 2.787 3.238 ( 0.000 0.000 6.957) 6.957 3.273 ( 0.000 0.000 1.533) 1.533 3.373 ( -0.000 -0.000 -1.101) 1.101 3.467 ( 0.000 0.000 0.634) 0.634 3.584 ( 0.000 0.000 0.007) 0.007 3.589 ( -0.000 -0.000 -2.476) 2.476 3.723 ( 0.000 0.000 0.690) 0.690 3.796 ( -0.000 -0.000 -2.704) 2.704 3.823 ( 0.000 0.000 0.045) 0.045 3.823 ( 0.000 0.000 0.045) 0.045 3.936 ( -0.000 -0.000 -1.139) 1.139 3.936 ( -0.000 -0.000 -1.139) 1.139 4.065 ( 0.000 0.000 1.957) 1.957 4.065 ( 0.000 0.000 1.957) 1.957 4.212 ( 0.000 0.000 4.635) 4.635 4.303 ( 0.000 0.000 0.739) 0.739 4.318 ( 0.000 0.000 0.769) 0.769 4.318 ( 0.000 0.000 0.769) 0.769 4.338 ( 0.000 0.000 1.040) 1.040 4.338 ( 0.000 0.000 1.040) 1.040 4.416 ( -0.000 -0.000 -1.120) 1.120 4.416 ( -0.000 -0.000 -1.120) 1.120 4.417 ( 0.000 0.000 0.816) 0.816 4.443 ( 0.000 0.000 1.336) 1.336 4.488 ( -0.000 -0.000 -0.898) 0.898 4.515 ( -0.000 -0.000 -1.689) 1.689 4.515 ( -0.000 -0.000 -1.689) 1.689 4.590 ( -0.000 -0.000 -1.082) 1.082 4.614 ( 0.000 0.000 2.746) 2.746 4.626 ( -0.000 -0.000 -2.544) 2.544 4.626 ( -0.000 -0.000 -2.544) 2.544 4.705 ( 0.000 0.000 1.642) 1.642 4.726 ( -0.000 -0.000 -1.344) 1.344 4.726 ( -0.000 -0.000 -1.344) 1.344 4.762 ( -0.000 -0.000 -2.199) 2.199 4.786 ( -0.000 -0.000 -0.540) 0.540 4.786 ( -0.000 -0.000 -0.540) 0.540 4.818 ( -0.000 -0.000 -0.543) 0.543 4.862 ( -0.000 -0.000 -0.656) 0.656 4.905 ( -0.000 -0.000 -1.142) 1.142 4.964 ( 0.000 0.000 6.964) 6.964 4.964 ( 0.000 0.000 6.964) 6.964 5.109 ( 0.000 0.000 0.510) 0.510 5.109 ( 0.000 0.000 0.510) 0.510 5.141 ( 0.000 0.000 1.456) 1.456 5.160 ( -0.000 -0.000 -1.597) 1.597 5.248 ( -0.000 -0.000 -5.237) 5.237 5.248 ( -0.000 -0.000 -5.237) 5.237 5.326 ( 0.000 0.000 3.108) 3.108 5.356 ( 0.000 0.000 1.583) 1.583 5.399 ( 0.000 0.000 0.446) 0.446 5.443 ( -0.000 -0.000 -1.025) 1.025 5.445 ( -0.000 -0.000 -1.269) 1.269 5.521 ( 0.000 0.000 1.328) 1.328 5.605 ( -0.000 -0.000 -6.886) 6.886 5.627 ( -0.000 -0.000 -2.106) 2.106 5.644 ( -0.000 -0.000 -0.070) 0.070 5.644 ( -0.000 -0.000 -0.070) 0.070 5.681 ( 0.000 0.000 1.100) 1.100 5.681 ( 0.000 0.000 1.100) 1.100 5.745 ( 0.000 0.000 2.994) 2.994 5.749 ( 0.000 0.000 0.160) 0.160 5.792 ( -0.000 -0.000 -0.014) 0.014 5.845 ( 0.000 0.000 1.142) 1.142 5.875 ( 0.000 0.000 1.021) 1.021 5.875 ( 0.000 0.000 1.021) 1.021 5.876 ( -0.000 -0.000 -0.150) 0.150 5.899 ( -0.000 -0.000 -1.685) 1.685 6.205 ( 0.000 0.000 0.242) 0.242 6.221 ( -0.000 -0.000 -0.449) 0.449 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -1.390 -1.390 0.000) 1.966 1.256 ( 1.390 1.390 0.000) 1.966 1.308 ( -0.440 -0.440 0.000) 0.622 1.308 ( 0.440 0.440 0.000) 0.622 1.430 ( -0.703 -0.703 0.000) 0.994 1.430 ( 0.703 0.703 0.000) 0.994 1.437 ( -0.284 -0.284 -0.000) 0.402 1.437 ( 0.284 0.284 -0.000) 0.402 1.584 ( -1.458 -1.458 0.000) 2.062 1.584 ( 1.458 1.458 0.000) 2.062 1.654 ( -0.456 -0.456 0.000) 0.645 1.654 ( 0.456 0.456 0.000) 0.645 1.912 ( -1.227 -1.227 0.000) 1.735 1.912 ( 1.227 1.227 0.000) 1.735 1.974 ( -0.168 -0.168 -0.000) 0.238 1.974 ( 0.168 0.168 -0.000) 0.238 2.145 ( -0.962 -0.962 -0.000) 1.361 2.145 ( 0.962 0.962 -0.000) 1.361 2.185 ( -3.245 -3.245 0.000) 4.590 2.185 ( 3.245 3.245 0.000) 4.590 2.274 ( -2.538 -2.538 -0.000) 3.589 2.274 ( 2.538 2.538 -0.000) 3.589 2.318 ( -1.532 -1.532 0.000) 2.167 2.318 ( 1.532 1.532 0.000) 2.167 2.459 ( -0.455 -0.455 0.000) 0.644 2.459 ( 0.455 0.455 0.000) 0.644 2.523 ( -0.606 -0.606 -0.000) 0.857 2.523 ( 0.606 0.606 -0.000) 0.857 2.619 ( -1.159 -1.159 -0.000) 1.640 2.619 ( 1.159 1.159 -0.000) 1.640 2.627 ( -0.240 -0.240 0.000) 0.340 2.627 ( 0.240 0.240 0.000) 0.340 2.750 ( -1.760 -1.760 0.000) 2.489 2.750 ( 1.760 1.760 0.000) 2.489 2.810 ( -0.098 -0.098 -0.000) 0.138 2.810 ( 0.098 0.098 -0.000) 0.138 2.848 ( -1.649 -1.649 -0.000) 2.332 2.848 ( 1.649 1.649 -0.000) 2.332 2.880 ( -0.571 -0.571 0.000) 0.807 2.880 ( 0.571 0.571 0.000) 0.807 2.921 ( -1.080 -1.080 0.000) 1.527 2.921 ( 1.080 1.080 0.000) 1.527 2.955 ( -0.857 -0.857 0.000) 1.212 2.955 ( 0.857 0.857 -0.000) 1.212 3.073 ( -1.764 -1.764 0.000) 2.495 3.073 ( 1.764 1.764 0.000) 2.495 3.091 ( -0.047 -0.047 0.000) 0.066 3.091 ( 0.047 0.047 0.000) 0.066 3.149 ( -1.904 -1.904 0.000) 2.693 3.149 ( 1.904 1.904 0.000) 2.693 3.336 ( -0.927 -0.927 0.000) 1.311 3.336 ( 0.927 0.927 0.000) 1.311 3.392 ( -0.582 -0.582 0.000) 0.823 3.392 ( 0.582 0.582 0.000) 0.823 3.409 ( -1.074 -1.074 0.000) 1.518 3.409 ( 1.074 1.074 0.000) 1.518 3.582 ( -1.887 -1.887 0.000) 2.668 3.582 ( 1.887 1.887 0.000) 2.668 3.721 ( -0.698 -0.698 0.000) 0.987 3.721 ( 0.698 0.698 0.000) 0.987 3.813 ( -0.457 -0.457 0.000) 0.647 3.813 ( 0.457 0.457 0.000) 0.647 3.869 ( -0.353 -0.353 -0.000) 0.499 3.869 ( 0.353 0.353 -0.000) 0.499 3.891 ( -0.843 -0.843 0.000) 1.193 3.891 ( 0.843 0.843 0.000) 1.193 3.902 ( -0.525 -0.525 0.000) 0.742 3.902 ( 0.525 0.525 0.000) 0.742 3.972 ( -0.426 -0.426 0.000) 0.603 3.972 ( 0.426 0.426 0.000) 0.603 4.021 ( -0.749 -0.749 0.000) 1.059 4.021 ( 0.749 0.749 0.000) 1.059 4.193 ( -0.692 -0.692 0.000) 0.979 4.193 ( 0.692 0.692 0.000) 0.979 4.287 ( -0.498 -0.498 0.000) 0.704 4.287 ( 0.498 0.498 0.000) 0.704 4.464 ( -0.885 -0.885 0.000) 1.252 4.464 ( 0.885 0.885 0.000) 1.252 4.509 ( -0.406 -0.406 -0.000) 0.575 4.509 ( 0.406 0.406 -0.000) 0.575 4.661 ( -0.459 -0.459 0.000) 0.649 4.661 ( 0.459 0.459 0.000) 0.649 4.704 ( -0.828 -0.828 0.000) 1.170 4.704 ( 0.828 0.828 0.000) 1.170 4.732 ( -1.540 -1.540 0.000) 2.177 4.732 ( 1.540 1.540 0.000) 2.177 4.777 ( -0.189 -0.189 0.000) 0.267 4.777 ( 0.189 0.189 -0.000) 0.267 5.178 ( -0.656 -0.656 -0.000) 0.927 5.178 ( 0.656 0.656 -0.000) 0.927 5.246 ( -1.092 -1.092 -0.000) 1.545 5.246 ( 1.092 1.092 -0.000) 1.545 5.250 ( -0.207 -0.207 0.000) 0.292 5.250 ( 0.207 0.207 0.000) 0.292 5.345 ( -0.958 -0.958 0.000) 1.355 5.345 ( 0.958 0.958 -0.000) 1.355 5.422 ( -0.315 -0.315 -0.000) 0.446 5.422 ( 0.315 0.315 -0.000) 0.446 5.429 ( -1.817 -1.817 0.000) 2.569 5.429 ( 1.817 1.817 0.000) 2.569 5.498 ( -0.538 -0.538 0.000) 0.760 5.498 ( 0.538 0.538 0.000) 0.760 5.524 ( -0.899 -0.899 0.000) 1.272 5.524 ( 0.899 0.899 0.000) 1.272 5.570 ( -0.961 -0.961 0.000) 1.359 5.570 ( 0.961 0.961 0.000) 1.359 5.658 ( -0.315 -0.315 0.000) 0.446 5.658 ( 0.315 0.315 0.000) 0.446 5.697 ( -1.654 -1.654 0.000) 2.339 5.697 ( 1.654 1.654 0.000) 2.339 5.787 ( -0.588 -0.588 0.000) 0.831 5.787 ( 0.588 0.588 0.000) 0.831 5.867 ( -0.282 -0.282 0.000) 0.399 5.867 ( 0.282 0.282 0.000) 0.399 5.882 ( -0.141 -0.141 0.000) 0.199 5.882 ( 0.141 0.141 0.000) 0.199 5.996 ( -0.784 -0.784 0.000) 1.109 5.996 ( 0.784 0.784 0.000) 1.109 6.020 ( -0.001 -0.001 -0.000) 0.001 6.020 ( 0.001 0.001 -0.000) 0.001 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 7.110 -5.785 0.000) 9.166 1.003 ( 6.428 -3.548 0.000) 7.342 1.095 ( 5.384 -9.521 0.000) 10.938 1.169 ( 3.961 -6.486 0.000) 7.600 1.327 ( 2.558 4.781 -0.000) 5.423 1.387 ( 2.546 4.714 -0.000) 5.358 1.446 ( -3.547 -2.001 -0.000) 4.073 1.502 ( -1.748 1.254 -0.000) 2.152 1.624 ( -1.756 2.127 -0.000) 2.758 1.663 ( -1.018 -1.174 0.000) 1.554 1.723 ( 0.483 2.113 -0.000) 2.167 1.768 ( 3.110 0.586 0.000) 3.165 1.786 ( 3.495 -0.896 0.000) 3.608 1.833 ( 3.348 1.875 0.000) 3.838 1.888 ( 2.842 0.598 0.000) 2.904 1.903 ( 1.802 -4.080 0.000) 4.460 1.983 ( 1.907 -1.570 0.000) 2.470 2.043 ( 3.547 -10.890 0.000) 11.453 2.067 ( 4.923 -4.560 0.000) 6.710 2.094 ( 2.558 -4.462 0.000) 5.144 2.105 ( 1.091 -4.367 0.000) 4.501 2.145 ( 0.746 -8.486 0.000) 8.519 2.245 ( -0.116 2.256 -0.000) 2.259 2.285 ( 1.474 -3.173 0.000) 3.498 2.315 ( 2.806 -2.862 0.000) 4.008 2.372 ( -1.544 -3.134 0.000) 3.494 2.393 ( 2.997 -2.734 0.000) 4.057 2.417 ( 3.091 -0.748 0.000) 3.181 2.451 ( 1.838 -3.495 0.000) 3.949 2.464 ( 1.435 -3.938 0.000) 4.191 2.521 ( 2.020 -1.638 0.000) 2.601 2.552 ( 2.370 -1.447 0.000) 2.777 2.631 ( 2.241 -6.326 0.000) 6.711 2.648 ( 2.571 -5.740 0.000) 6.289 2.705 ( 0.852 -0.344 0.000) 0.919 2.726 ( -1.576 1.119 -0.000) 1.933 2.804 ( 1.083 0.099 0.000) 1.088 2.831 ( -1.168 1.907 -0.000) 2.236 2.847 ( -1.592 1.285 -0.000) 2.046 2.882 ( -0.868 -0.913 0.000) 1.260 2.953 ( 2.424 1.786 0.000) 3.011 2.962 ( 0.139 2.992 -0.000) 2.996 2.984 ( 0.548 2.219 -0.000) 2.286 3.013 ( 0.741 3.324 -0.000) 3.406 3.037 ( 1.853 1.240 0.000) 2.229 3.048 ( -0.556 -0.640 0.000) 0.848 3.089 ( 0.100 0.709 -0.000) 0.716 3.105 ( -0.440 -2.047 0.000) 2.094 3.176 ( 0.775 3.212 -0.000) 3.304 3.225 ( -0.611 1.441 -0.000) 1.566 3.277 ( -1.573 0.546 -0.000) 1.665 3.295 ( -0.594 -0.305 -0.000) 0.668 3.375 ( 0.625 0.150 0.000) 0.643 3.433 ( -1.899 -2.836 0.000) 3.413 3.582 ( -2.268 0.692 -0.000) 2.371 3.603 ( -2.322 -0.076 -0.000) 2.324 3.658 ( 0.412 3.142 -0.000) 3.169 3.698 ( 0.560 0.864 -0.000) 1.030 3.778 ( -0.610 3.194 -0.000) 3.251 3.830 ( -0.756 1.950 -0.000) 2.092 3.851 ( 1.740 3.623 -0.000) 4.019 3.900 ( -1.828 2.412 -0.000) 3.027 3.969 ( 0.471 7.776 -0.000) 7.790 3.980 ( -2.248 4.242 -0.000) 4.801 3.985 ( -2.801 2.600 -0.000) 3.822 4.040 ( -3.022 4.383 -0.000) 5.324 4.092 ( -4.947 1.338 -0.000) 5.125 4.126 ( -0.347 3.877 -0.000) 3.892 4.145 ( -7.993 3.580 -0.000) 8.758 4.173 ( -3.209 4.694 -0.000) 5.686 4.201 ( -9.154 1.898 -0.000) 9.349 4.229 ( -8.015 1.075 -0.000) 8.087 4.308 ( -7.417 -0.724 -0.000) 7.452 4.334 ( -7.439 1.630 -0.000) 7.615 4.377 ( -5.299 1.393 -0.000) 5.479 4.424 ( -5.111 2.230 -0.000) 5.577 4.463 ( -2.832 0.113 -0.000) 2.834 4.498 ( -2.506 -1.103 -0.000) 2.738 4.554 ( 1.835 0.688 0.000) 1.960 4.573 ( 0.153 -0.156 0.000) 0.219 4.616 ( 3.223 0.225 0.000) 3.230 4.650 ( 2.529 1.814 0.000) 3.112 4.676 ( -0.953 -0.325 -0.000) 1.007 4.718 ( -1.032 -0.090 -0.000) 1.036 4.738 ( 0.286 0.233 0.000) 0.369 4.750 ( 0.629 -0.445 0.000) 0.770 4.777 ( -0.049 2.996 -0.000) 2.996 4.868 ( -2.717 -1.423 -0.000) 3.067 5.017 ( 6.936 -1.781 0.000) 7.161 5.077 ( 5.551 1.098 0.000) 5.659 5.092 ( 3.817 -0.398 0.000) 3.838 5.134 ( 1.206 -3.235 0.000) 3.452 5.175 ( 1.292 -3.089 0.000) 3.349 5.212 ( 2.318 -3.373 0.000) 4.093 5.238 ( 1.228 -3.792 0.000) 3.986 5.254 ( 1.388 -4.381 0.000) 4.596 5.295 ( 1.283 0.669 0.000) 1.447 5.314 ( 0.491 -1.244 0.000) 1.337 5.381 ( 3.760 0.067 0.000) 3.761 5.426 ( 1.972 -1.575 0.000) 2.523 5.456 ( 1.893 1.830 0.000) 2.633 5.509 ( 3.251 0.190 0.000) 3.256 5.524 ( 0.015 -0.093 0.000) 0.094 5.557 ( -1.043 1.927 -0.000) 2.192 5.610 ( 2.104 0.910 0.000) 2.293 5.618 ( 0.973 1.572 -0.000) 1.849 5.629 ( 0.182 0.584 -0.000) 0.612 5.643 ( 0.148 0.287 -0.000) 0.323 5.701 ( 0.206 1.313 -0.000) 1.329 5.742 ( 0.107 -2.323 0.000) 2.326 5.774 ( -0.536 -1.313 0.000) 1.418 5.784 ( 0.798 -2.126 0.000) 2.271 5.823 ( -0.133 0.477 -0.000) 0.495 5.862 ( 0.362 -0.115 0.000) 0.380 5.866 ( -0.700 -1.975 0.000) 2.096 5.887 ( -0.851 -0.746 -0.000) 1.132 5.934 ( 1.408 -1.566 0.000) 2.106 5.990 ( -1.023 -3.931 0.000) 4.062 6.041 ( -0.998 3.817 -0.000) 3.945 6.086 ( -3.145 1.798 -0.000) 3.622 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 7.342 0.000 0.000) 7.342 0.893 ( 2.468 0.000 0.000) 2.468 1.053 ( 12.107 0.000 0.000) 12.107 1.122 ( 5.649 0.000 0.000) 5.649 1.299 ( -5.927 -0.000 -0.000) 5.927 1.360 ( -4.729 -0.000 -0.000) 4.729 1.497 ( 0.020 0.000 0.000) 0.020 1.531 ( -3.505 -0.000 -0.000) 3.505 1.609 ( -3.748 -0.000 -0.000) 3.748 1.670 ( 3.864 0.000 0.000) 3.864 1.700 ( -0.429 -0.000 -0.000) 0.429 1.718 ( 0.143 0.000 0.000) 0.143 1.756 ( -0.975 -0.000 -0.000) 0.975 1.805 ( 1.824 0.000 0.000) 1.824 1.871 ( 0.733 0.000 0.000) 0.733 1.894 ( -0.327 -0.000 -0.000) 0.327 1.969 ( 13.265 0.000 0.000) 13.265 1.981 ( 3.755 0.000 0.000) 3.755 2.012 ( 2.197 0.000 0.000) 2.197 2.071 ( 4.988 0.000 0.000) 4.988 2.109 ( 4.776 0.000 0.000) 4.776 2.140 ( 7.554 0.000 0.000) 7.554 2.244 ( 4.299 0.000 0.000) 4.299 2.270 ( -0.953 -0.000 -0.000) 0.953 2.314 ( 2.033 0.000 0.000) 2.033 2.332 ( 1.493 0.000 0.000) 1.493 2.392 ( 3.060 0.000 0.000) 3.060 2.396 ( -0.943 -0.000 -0.000) 0.943 2.444 ( 4.898 0.000 0.000) 4.898 2.456 ( 3.119 0.000 0.000) 3.119 2.488 ( 2.659 0.000 0.000) 2.659 2.513 ( 2.552 0.000 0.000) 2.552 2.589 ( 3.833 0.000 0.000) 3.833 2.643 ( 5.457 0.000 0.000) 5.457 2.697 ( 1.745 0.000 0.000) 1.745 2.758 ( -2.919 -0.000 -0.000) 2.919 2.782 ( 1.681 0.000 0.000) 1.681 2.857 ( -0.209 -0.000 -0.000) 0.209 2.865 ( -2.184 -0.000 -0.000) 2.184 2.874 ( -0.337 -0.000 -0.000) 0.337 2.940 ( -0.586 -0.000 -0.000) 0.586 2.947 ( -3.604 -0.000 -0.000) 3.604 2.973 ( -0.049 -0.000 -0.000) 0.049 3.008 ( -3.291 -0.000 -0.000) 3.291 3.009 ( -3.929 -0.000 -0.000) 3.929 3.053 ( -1.052 -0.000 -0.000) 1.052 3.093 ( 0.239 0.000 0.000) 0.239 3.122 ( 3.657 0.000 0.000) 3.657 3.149 ( -4.581 -0.000 -0.000) 4.581 3.222 ( -1.798 -0.000 -0.000) 1.798 3.296 ( -1.553 -0.000 -0.000) 1.553 3.311 ( -1.952 -0.000 -0.000) 1.952 3.374 ( 1.009 0.000 0.000) 1.009 3.454 ( 3.999 0.000 0.000) 3.999 3.608 ( 1.220 0.000 0.000) 1.220 3.615 ( 1.459 0.000 0.000) 1.459 3.664 ( -3.529 -0.000 -0.000) 3.529 3.686 ( -1.505 -0.000 -0.000) 1.505 3.785 ( -2.353 -0.000 -0.000) 2.353 3.829 ( -4.301 -0.000 -0.000) 4.301 3.829 ( -2.242 -0.000 -0.000) 2.242 3.917 ( -5.234 -0.000 -0.000) 5.234 3.964 ( -7.258 -0.000 -0.000) 7.258 4.011 ( -0.805 -0.000 -0.000) 0.805 4.011 ( -4.659 -0.000 -0.000) 4.659 4.079 ( -4.807 -0.000 -0.000) 4.807 4.102 ( -3.763 -0.000 -0.000) 3.763 4.164 ( -1.156 -0.000 -0.000) 1.156 4.169 ( -5.740 -0.000 -0.000) 5.740 4.245 ( -2.394 -0.000 -0.000) 2.394 4.327 ( -2.408 -0.000 -0.000) 2.408 4.360 ( 0.139 0.000 0.000) 0.139 4.386 ( -0.831 -0.000 -0.000) 0.831 4.433 ( -0.778 -0.000 -0.000) 0.778 4.467 ( 1.904 0.000 0.000) 1.904 4.474 ( -1.783 -0.000 -0.000) 1.783 4.504 ( -0.104 -0.000 -0.000) 0.104 4.525 ( 0.661 0.000 0.000) 0.661 4.565 ( 0.140 0.000 0.000) 0.140 4.580 ( 0.056 0.000 0.000) 0.056 4.589 ( -0.124 -0.000 -0.000) 0.124 4.593 ( -2.259 -0.000 -0.000) 2.259 4.659 ( -0.103 -0.000 -0.000) 0.103 4.692 ( 0.682 0.000 0.000) 0.682 4.721 ( -2.329 -0.000 -0.000) 2.329 4.755 ( -1.021 -0.000 -0.000) 1.021 4.812 ( -1.245 -0.000 -0.000) 1.245 4.872 ( 0.668 0.000 0.000) 0.668 4.914 ( 0.808 0.000 0.000) 0.808 5.005 ( -0.401 -0.000 -0.000) 0.401 5.049 ( 0.504 0.000 0.000) 0.504 5.125 ( 2.870 0.000 0.000) 2.870 5.173 ( 2.066 0.000 0.000) 2.066 5.186 ( 3.790 0.000 0.000) 3.790 5.217 ( 3.707 0.000 0.000) 3.707 5.268 ( 4.443 0.000 0.000) 4.443 5.270 ( 0.358 0.000 0.000) 0.358 5.288 ( 2.380 0.000 0.000) 2.380 5.341 ( -1.309 -0.000 -0.000) 1.309 5.407 ( 1.941 0.000 0.000) 1.941 5.440 ( -2.589 -0.000 -0.000) 2.589 5.463 ( 0.672 0.000 0.000) 0.672 5.525 ( -3.323 -0.000 -0.000) 3.323 5.574 ( -0.887 -0.000 -0.000) 0.887 5.578 ( -1.748 -0.000 -0.000) 1.748 5.584 ( 0.085 0.000 0.000) 0.085 5.630 ( 0.330 0.000 0.000) 0.330 5.652 ( -1.112 -0.000 -0.000) 1.112 5.698 ( -1.857 -0.000 -0.000) 1.857 5.737 ( 2.316 0.000 0.000) 2.316 5.754 ( 2.420 0.000 0.000) 2.420 5.801 ( 3.767 0.000 0.000) 3.767 5.825 ( -0.318 -0.000 -0.000) 0.318 5.856 ( 1.204 0.000 0.000) 1.204 5.875 ( 1.836 0.000 0.000) 1.836 5.886 ( -0.021 -0.000 -0.000) 0.021 5.934 ( 1.436 0.000 0.000) 1.436 6.004 ( 4.498 0.000 0.000) 4.498 6.054 ( -4.641 -0.000 -0.000) 4.641 6.123 ( -2.520 -0.000 -0.000) 2.520 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 3.133 -8.005 0.000) 8.596 0.848 ( 8.005 -3.133 0.000) 8.596 0.974 ( 4.014 -11.753 0.000) 12.420 0.974 ( 11.753 -4.014 0.000) 12.420 1.405 ( -4.344 -1.486 0.000) 4.591 1.405 ( 1.486 4.344 0.000) 4.591 1.508 ( -3.628 -0.002 0.000) 3.628 1.508 ( 0.002 3.628 0.000) 3.628 1.666 ( -2.039 0.136 0.000) 2.043 1.666 ( -0.136 2.039 0.000) 2.043 1.710 ( 4.722 -5.291 0.000) 7.091 1.710 ( 5.291 -4.722 0.000) 7.091 1.765 ( 1.403 -5.296 0.000) 5.479 1.765 ( 5.296 -1.403 0.000) 5.479 1.839 ( 1.603 -1.932 0.000) 2.510 1.839 ( 1.932 -1.603 0.000) 2.510 1.956 ( -0.758 -4.757 0.000) 4.817 1.956 ( 4.757 0.758 0.000) 4.817 1.999 ( 2.074 -3.490 0.000) 4.060 1.999 ( 3.490 -2.074 0.000) 4.060 2.029 ( 0.176 -2.519 0.000) 2.525 2.029 ( 2.519 -0.176 0.000) 2.525 2.223 ( 1.165 -7.029 0.000) 7.125 2.223 ( 7.029 -1.165 0.000) 7.125 2.283 ( 0.280 -0.772 0.000) 0.821 2.283 ( 0.772 -0.280 0.000) 0.821 2.382 ( 1.365 -1.679 0.000) 2.164 2.382 ( 1.679 -1.365 0.000) 2.164 2.421 ( 0.052 -0.821 0.000) 0.823 2.421 ( 0.821 -0.052 0.000) 0.823 2.508 ( 2.689 -5.716 0.000) 6.317 2.508 ( 5.716 -2.689 0.000) 6.317 2.539 ( -1.832 -2.580 0.000) 3.164 2.539 ( 2.580 1.832 0.000) 3.164 2.716 ( -0.769 -0.955 0.000) 1.227 2.716 ( 0.955 0.769 0.000) 1.227 2.839 ( -1.077 -0.839 0.000) 1.366 2.839 ( 0.839 1.077 0.000) 1.366 2.868 ( -1.405 0.028 0.000) 1.406 2.868 ( -0.028 1.405 0.000) 1.406 2.982 ( -0.699 -0.989 0.000) 1.211 2.982 ( 0.989 0.699 0.000) 1.211 3.024 ( -0.841 -0.380 0.000) 0.923 3.024 ( 0.380 0.841 0.000) 0.923 3.052 ( -0.492 -0.736 0.000) 0.885 3.052 ( 0.736 0.492 0.000) 0.885 3.079 ( -0.454 -0.399 0.000) 0.605 3.079 ( 0.399 0.454 0.000) 0.605 3.233 ( -1.209 -0.406 0.000) 1.275 3.233 ( 0.406 1.209 0.000) 1.275 3.313 ( -2.310 2.215 0.000) 3.200 3.313 ( -2.215 2.310 0.000) 3.200 3.382 ( -0.517 -1.985 0.000) 2.051 3.382 ( 1.985 0.517 0.000) 2.051 3.592 ( 0.081 -0.369 0.000) 0.378 3.592 ( 0.369 -0.081 0.000) 0.378 3.708 ( -1.214 0.935 0.000) 1.532 3.708 ( -0.935 1.214 0.000) 1.532 3.830 ( -1.355 -0.821 0.000) 1.584 3.830 ( 0.821 1.355 0.000) 1.584 3.915 ( -2.375 -0.989 0.000) 2.573 3.915 ( 0.989 2.375 0.000) 2.573 4.038 ( -3.512 1.076 -0.000) 3.673 4.038 ( -1.076 3.512 -0.000) 3.673 4.160 ( -6.101 4.842 -0.000) 7.789 4.160 ( -4.842 6.101 -0.000) 7.789 4.193 ( -10.742 1.839 -0.000) 10.898 4.193 ( -1.839 10.742 -0.000) 10.898 4.241 ( -4.511 2.944 0.000) 5.387 4.241 ( -2.944 4.511 0.000) 5.387 4.282 ( -6.926 2.089 -0.000) 7.235 4.282 ( -2.089 6.926 -0.000) 7.235 4.369 ( -7.611 1.875 -0.000) 7.839 4.369 ( -1.875 7.611 -0.000) 7.839 4.442 ( -5.313 0.547 -0.000) 5.341 4.442 ( -0.547 5.313 -0.000) 5.341 4.488 ( -1.577 1.025 -0.000) 1.881 4.488 ( -1.025 1.577 -0.000) 1.881 4.568 ( -0.574 -1.248 0.000) 1.374 4.568 ( 1.248 0.574 0.000) 1.374 4.642 ( -1.074 -2.572 0.000) 2.787 4.642 ( 2.572 1.074 0.000) 2.787 4.701 ( -3.893 -1.443 -0.000) 4.152 4.701 ( 1.443 3.893 -0.000) 4.152 4.752 ( -0.695 -0.236 0.000) 0.734 4.752 ( 0.236 0.695 0.000) 0.734 4.833 ( -1.919 -1.886 0.000) 2.691 4.833 ( 1.886 1.919 0.000) 2.691 4.998 ( 0.414 -7.350 0.000) 7.361 4.998 ( 7.350 -0.414 0.000) 7.361 5.093 ( -0.779 -2.743 0.000) 2.852 5.093 ( 2.743 0.779 0.000) 2.852 5.133 ( -0.668 -5.030 0.000) 5.075 5.133 ( 5.030 0.668 0.000) 5.075 5.167 ( 2.293 -3.622 0.000) 4.287 5.167 ( 3.622 -2.293 0.000) 4.287 5.285 ( 2.438 -2.622 0.000) 3.581 5.285 ( 2.622 -2.438 0.000) 3.581 5.379 ( 0.025 -1.578 0.000) 1.578 5.379 ( 1.578 -0.025 0.000) 1.578 5.478 ( 0.921 -2.504 0.000) 2.668 5.478 ( 2.504 -0.921 0.000) 2.668 5.528 ( -0.471 -2.266 0.000) 2.314 5.528 ( 2.266 0.471 0.000) 2.314 5.613 ( 1.894 -1.941 0.000) 2.712 5.613 ( 1.941 -1.894 0.000) 2.712 5.642 ( -0.545 -0.165 0.000) 0.569 5.642 ( 0.165 0.545 0.000) 0.569 5.713 ( 0.272 -0.358 0.000) 0.450 5.713 ( 0.358 -0.272 0.000) 0.450 5.774 ( -0.463 -1.915 0.000) 1.970 5.774 ( 1.915 0.463 0.000) 1.970 5.829 ( -0.433 -0.010 0.000) 0.433 5.829 ( 0.010 0.433 0.000) 0.433 5.864 ( -0.965 -0.982 0.000) 1.377 5.864 ( 0.982 0.965 0.000) 1.377 5.918 ( 0.379 -2.485 0.000) 2.514 5.918 ( 2.485 -0.379 0.000) 2.514 6.127 ( -4.112 2.445 -0.000) 4.784 6.127 ( -2.445 4.112 -0.000) 4.784 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 3.888 0.000 0.000) 3.888 0.815 ( 4.027 0.000 0.000) 4.027 0.829 ( 9.600 0.000 0.000) 9.600 0.930 ( 12.291 0.000 0.000) 12.291 1.381 ( -4.911 -0.000 -0.000) 4.911 1.489 ( -3.084 -0.000 -0.000) 3.084 1.492 ( 1.796 0.000 0.000) 1.796 1.568 ( 3.701 0.000 0.000) 3.701 1.591 ( 3.982 0.000 0.000) 3.982 1.627 ( -3.518 -0.000 -0.000) 3.518 1.654 ( 1.831 0.000 0.000) 1.831 1.719 ( -1.499 -0.000 -0.000) 1.499 1.730 ( 6.717 0.000 0.000) 6.717 1.770 ( -0.617 -0.000 -0.000) 0.617 1.803 ( 0.965 0.000 0.000) 0.965 1.810 ( 2.031 0.000 0.000) 2.031 1.911 ( 3.367 0.000 0.000) 3.367 1.934 ( 5.926 0.000 0.000) 5.926 1.958 ( 2.192 0.000 0.000) 2.192 1.994 ( -1.557 -0.000 -0.000) 1.557 2.021 ( 2.556 0.000 0.000) 2.556 2.079 ( -2.782 -0.000 -0.000) 2.782 2.101 ( 7.311 0.000 0.000) 7.311 2.242 ( 8.205 0.000 0.000) 8.205 2.262 ( 1.703 0.000 0.000) 1.703 2.282 ( 2.025 0.000 0.000) 2.025 2.357 ( -0.560 -0.000 -0.000) 0.560 2.372 ( 1.476 0.000 0.000) 1.476 2.415 ( -0.530 -0.000 -0.000) 0.530 2.418 ( 0.833 0.000 0.000) 0.833 2.443 ( 2.098 0.000 0.000) 2.098 2.474 ( 5.861 0.000 0.000) 5.861 2.517 ( -2.504 -0.000 -0.000) 2.504 2.572 ( 2.013 0.000 0.000) 2.013 2.694 ( -1.321 -0.000 -0.000) 1.321 2.745 ( 1.889 0.000 0.000) 1.889 2.807 ( -0.550 -0.000 -0.000) 0.550 2.853 ( 2.801 0.000 0.000) 2.801 2.863 ( -2.441 -0.000 -0.000) 2.441 2.903 ( -0.450 -0.000 -0.000) 0.450 2.970 ( -2.052 -0.000 -0.000) 2.052 2.987 ( -1.647 -0.000 -0.000) 1.647 2.998 ( -1.291 -0.000 -0.000) 1.291 3.029 ( 1.696 0.000 0.000) 1.696 3.056 ( 0.618 0.000 0.000) 0.618 3.060 ( 1.259 0.000 0.000) 1.259 3.067 ( -1.873 -0.000 -0.000) 1.873 3.088 ( 0.663 0.000 0.000) 0.663 3.223 ( -2.582 -0.000 -0.000) 2.582 3.245 ( -0.564 -0.000 -0.000) 0.564 3.335 ( -0.747 -0.000 -0.000) 0.747 3.340 ( 1.093 0.000 0.000) 1.093 3.367 ( -1.937 -0.000 -0.000) 1.937 3.389 ( 1.406 0.000 0.000) 1.406 3.587 ( 0.837 0.000 0.000) 0.837 3.589 ( 1.013 0.000 0.000) 1.013 3.719 ( -1.963 -0.000 -0.000) 1.963 3.722 ( -2.332 -0.000 -0.000) 2.332 3.813 ( -0.813 -0.000 -0.000) 0.813 3.844 ( 1.044 0.000 0.000) 1.044 3.897 ( -2.549 -0.000 -0.000) 2.549 3.944 ( 1.443 0.000 0.000) 1.443 4.047 ( -3.379 -0.000 -0.000) 3.379 4.077 ( -2.034 -0.000 -0.000) 2.034 4.198 ( -11.425 -0.000 -0.000) 11.425 4.225 ( -7.727 -0.000 -0.000) 7.727 4.230 ( -7.519 -0.000 -0.000) 7.519 4.235 ( -6.813 -0.000 -0.000) 6.813 4.284 ( -1.528 -0.000 -0.000) 1.528 4.292 ( -4.983 -0.000 -0.000) 4.983 4.385 ( -2.131 -0.000 -0.000) 2.131 4.396 ( -0.372 -0.000 -0.000) 0.372 4.404 ( -6.271 -0.000 -0.000) 6.271 4.428 ( 0.557 0.000 0.000) 0.557 4.462 ( -0.476 -0.000 -0.000) 0.476 4.492 ( 1.838 0.000 0.000) 1.838 4.519 ( -1.243 -0.000 -0.000) 1.243 4.531 ( -3.035 -0.000 -0.000) 3.035 4.559 ( -0.744 -0.000 -0.000) 0.744 4.575 ( -0.316 -0.000 -0.000) 0.316 4.636 ( -2.447 -0.000 -0.000) 2.447 4.639 ( 1.062 0.000 0.000) 1.062 4.676 ( -1.522 -0.000 -0.000) 1.522 4.702 ( -4.494 -0.000 -0.000) 4.494 4.750 ( -0.261 -0.000 -0.000) 0.261 4.766 ( -0.504 -0.000 -0.000) 0.504 4.828 ( 0.124 0.000 0.000) 0.124 4.842 ( 1.967 0.000 0.000) 1.967 4.894 ( 1.971 0.000 0.000) 1.971 4.995 ( 8.263 0.000 0.000) 8.263 5.038 ( -3.088 -0.000 -0.000) 3.088 5.065 ( -1.891 -0.000 -0.000) 1.891 5.119 ( 2.601 0.000 0.000) 2.601 5.128 ( 2.157 0.000 0.000) 2.157 5.144 ( 3.336 0.000 0.000) 3.336 5.178 ( 3.398 0.000 0.000) 3.398 5.229 ( 4.864 0.000 0.000) 4.864 5.239 ( 3.179 0.000 0.000) 3.179 5.366 ( -0.858 -0.000 -0.000) 0.858 5.379 ( 0.588 0.000 0.000) 0.588 5.442 ( 1.243 0.000 0.000) 1.243 5.469 ( 1.401 0.000 0.000) 1.401 5.491 ( 2.414 0.000 0.000) 2.414 5.535 ( 4.247 0.000 0.000) 4.247 5.582 ( 0.831 0.000 0.000) 0.831 5.588 ( 1.711 0.000 0.000) 1.711 5.636 ( -0.233 -0.000 -0.000) 0.233 5.653 ( 0.181 0.000 0.000) 0.181 5.698 ( 0.984 0.000 0.000) 0.984 5.720 ( 1.927 0.000 0.000) 1.927 5.748 ( -0.622 -0.000 -0.000) 0.622 5.770 ( -0.347 -0.000 -0.000) 0.347 5.822 ( -0.262 -0.000 -0.000) 0.262 5.834 ( -0.427 -0.000 -0.000) 0.427 5.858 ( -0.243 -0.000 -0.000) 0.243 5.881 ( 0.581 0.000 0.000) 0.581 5.900 ( 1.456 0.000 0.000) 1.456 5.920 ( 3.422 0.000 0.000) 3.422 6.155 ( -4.929 -0.000 -0.000) 4.929 6.176 ( -2.842 -0.000 -0.000) 2.842 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -0.000 -0.000 -0.000) 0.000 0.724 ( -0.000 -0.000 -0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 1.444 ( -0.000 -0.000 -12.585) 12.585 1.444 ( 0.000 0.000 12.585) 12.585 1.538 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.559 ( -0.000 -0.000 -11.977) 11.977 1.559 ( 0.000 0.000 11.977) 11.977 1.687 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.803 ( -0.000 -0.000 -6.772) 6.772 1.803 ( 0.000 0.000 6.772) 6.772 1.817 ( -0.000 -0.000 -4.760) 4.760 1.817 ( 0.000 0.000 4.760) 4.760 1.992 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.019 ( -0.000 -0.000 -0.359) 0.359 2.019 ( 0.000 0.000 0.359) 0.359 2.140 ( -0.000 -0.000 -6.567) 6.567 2.140 ( 0.000 0.000 6.567) 6.567 2.235 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.366 ( -0.000 -0.000 -6.806) 6.806 2.366 ( 0.000 0.000 6.806) 6.806 2.410 ( -0.000 -0.000 -0.000) 0.000 2.410 ( -0.000 -0.000 -0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.806 ( -0.000 -0.000 -2.520) 2.520 2.806 ( 0.000 0.000 2.520) 2.520 2.902 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 3.015 ( -0.000 -0.000 -1.031) 1.031 3.015 ( 0.000 0.000 1.031) 1.031 3.015 ( -0.000 -0.000 -0.000) 0.000 3.015 ( -0.000 -0.000 -0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.083 ( -0.000 -0.000 -2.537) 2.537 3.083 ( 0.000 0.000 2.537) 2.537 3.251 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.322 ( -0.000 -0.000 -2.927) 2.927 3.322 ( 0.000 0.000 2.927) 2.927 3.392 ( -0.000 -0.000 -7.045) 7.045 3.392 ( 0.000 0.000 7.045) 7.045 3.579 ( -0.000 -0.000 -0.641) 0.641 3.579 ( 0.000 0.000 0.641) 0.641 3.748 ( -0.000 -0.000 -1.859) 1.859 3.748 ( 0.000 0.000 1.859) 1.859 3.821 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.292 ( -0.000 -0.000 -2.397) 2.397 4.292 ( 0.000 0.000 2.397) 2.397 4.322 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.440 ( -0.000 -0.000 -1.340) 1.340 4.440 ( 0.000 0.000 1.340) 1.340 4.477 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.532 ( -0.000 -0.000 -4.625) 4.625 4.532 ( 0.000 0.000 4.625) 4.625 4.591 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.660 ( -0.000 -0.000 -2.070) 2.070 4.660 ( 0.000 0.000 2.070) 2.070 4.714 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.806 ( -0.000 -0.000 -1.562) 1.562 4.806 ( 0.000 0.000 1.562) 1.562 4.865 ( -0.000 -0.000 -1.931) 1.931 4.865 ( 0.000 0.000 1.931) 1.931 5.090 ( 0.000 0.000 0.000) 0.000 5.090 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 0.000) 0.000 5.145 ( -0.000 -0.000 -0.303) 0.303 5.145 ( 0.000 0.000 0.303) 0.303 5.149 ( 0.000 0.000 0.000) 0.000 5.149 ( 0.000 0.000 0.000) 0.000 5.372 ( -0.000 -0.000 -0.832) 0.832 5.372 ( 0.000 0.000 0.832) 0.832 5.426 ( -0.000 -0.000 -0.212) 0.212 5.426 ( 0.000 0.000 0.212) 0.212 5.470 ( -0.000 -0.000 -5.815) 5.815 5.470 ( 0.000 0.000 5.815) 5.815 5.569 ( -0.000 -0.000 -3.311) 3.311 5.569 ( 0.000 0.000 3.311) 3.311 5.643 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.754 ( -0.000 -0.000 -0.566) 0.566 5.754 ( 0.000 0.000 0.566) 0.566 5.838 ( -0.000 -0.000 -2.724) 2.724 5.838 ( 0.000 0.000 2.724) 2.724 5.873 ( -0.000 -0.000 -0.049) 0.049 5.873 ( 0.000 0.000 0.049) 0.049 5.887 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 6.212 ( -0.000 -0.000 -0.417) 0.417 6.212 ( 0.000 0.000 0.417) 0.417 =================== 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 3/17280 10.0 134.713 134.713 92.115 0.000 0.000 0.000 3/17280 20.0 17.832 17.832 12.349 0.000 0.000 0.000 3/17280 30.0 7.042 7.042 4.923 0.000 0.000 0.000 3/17280 40.0 4.088 4.088 2.845 0.000 0.000 0.000 3/17280 50.0 2.841 2.841 1.956 0.000 0.000 0.000 3/17280 60.0 2.180 2.180 1.483 0.000 0.000 0.000 3/17280 70.0 1.776 1.776 1.194 0.000 0.000 0.000 3/17280 80.0 1.505 1.505 1.001 0.000 0.000 0.000 3/17280 90.0 1.309 1.309 0.863 0.000 0.000 0.000 3/17280 100.0 1.161 1.161 0.759 0.000 0.000 0.000 3/17280 110.0 1.044 1.044 0.679 0.000 0.000 0.000 3/17280 120.0 0.950 0.950 0.614 0.000 0.000 0.000 3/17280 130.0 0.872 0.872 0.561 0.000 0.000 0.000 3/17280 140.0 0.807 0.807 0.517 0.000 0.000 0.000 3/17280 150.0 0.750 0.750 0.479 0.000 0.000 0.000 3/17280 160.0 0.702 0.702 0.447 0.000 0.000 0.000 3/17280 170.0 0.659 0.659 0.419 0.000 0.000 0.000 3/17280 180.0 0.622 0.622 0.394 0.000 0.000 0.000 3/17280 190.0 0.588 0.588 0.372 0.000 0.000 0.000 3/17280 200.0 0.558 0.558 0.353 0.000 0.000 0.000 3/17280 210.0 0.531 0.531 0.335 0.000 0.000 0.000 3/17280 220.0 0.507 0.507 0.319 0.000 0.000 0.000 3/17280 230.0 0.484 0.484 0.305 0.000 0.000 0.000 3/17280 240.0 0.464 0.464 0.292 0.000 0.000 0.000 3/17280 250.0 0.445 0.445 0.280 0.000 0.000 0.000 3/17280 260.0 0.428 0.428 0.269 0.000 0.000 0.000 3/17280 270.0 0.412 0.412 0.258 0.000 0.000 0.000 3/17280 280.0 0.397 0.397 0.249 0.000 0.000 0.000 3/17280 290.0 0.383 0.383 0.240 0.000 0.000 0.000 3/17280 300.0 0.371 0.371 0.232 0.000 0.000 0.000 3/17280 310.0 0.359 0.359 0.224 0.000 0.000 0.000 3/17280 320.0 0.347 0.347 0.217 0.000 0.000 0.000 3/17280 330.0 0.337 0.337 0.210 0.000 0.000 0.000 3/17280 340.0 0.327 0.327 0.204 0.000 0.000 0.000 3/17280 350.0 0.318 0.318 0.198 0.000 0.000 0.000 3/17280 360.0 0.309 0.309 0.193 0.000 0.000 0.000 3/17280 370.0 0.300 0.300 0.187 0.000 0.000 0.000 3/17280 380.0 0.292 0.292 0.182 0.000 0.000 0.000 3/17280 390.0 0.285 0.285 0.178 0.000 0.000 0.000 3/17280 400.0 0.278 0.278 0.173 0.000 0.000 0.000 3/17280 410.0 0.271 0.271 0.169 0.000 0.000 0.000 3/17280 420.0 0.265 0.265 0.165 0.000 0.000 0.000 3/17280 430.0 0.258 0.258 0.161 0.000 0.000 0.000 3/17280 440.0 0.253 0.253 0.157 0.000 0.000 0.000 3/17280 450.0 0.247 0.247 0.154 0.000 0.000 0.000 3/17280 460.0 0.242 0.242 0.150 0.000 0.000 0.000 3/17280 470.0 0.236 0.236 0.147 0.000 0.000 0.000 3/17280 480.0 0.232 0.232 0.144 0.000 0.000 0.000 3/17280 490.0 0.227 0.227 0.141 0.000 0.000 0.000 3/17280 500.0 0.222 0.222 0.138 0.000 0.000 0.000 3/17280 510.0 0.218 0.218 0.136 0.000 0.000 0.000 3/17280 520.0 0.214 0.214 0.133 0.000 0.000 0.000 3/17280 530.0 0.210 0.210 0.130 0.000 0.000 0.000 3/17280 540.0 0.206 0.206 0.128 0.000 0.000 0.000 3/17280 550.0 0.202 0.202 0.126 0.000 0.000 0.000 3/17280 560.0 0.198 0.198 0.123 0.000 0.000 0.000 3/17280 570.0 0.195 0.195 0.121 0.000 0.000 0.000 3/17280 580.0 0.192 0.192 0.119 0.000 0.000 0.000 3/17280 590.0 0.188 0.188 0.117 0.000 0.000 0.000 3/17280 600.0 0.185 0.185 0.115 0.000 0.000 0.000 3/17280 610.0 0.182 0.182 0.113 0.000 0.000 0.000 3/17280 620.0 0.179 0.179 0.111 0.000 0.000 0.000 3/17280 630.0 0.176 0.176 0.110 0.000 0.000 0.000 3/17280 640.0 0.174 0.174 0.108 0.000 0.000 0.000 3/17280 650.0 0.171 0.171 0.106 0.000 0.000 0.000 3/17280 660.0 0.168 0.168 0.105 0.000 0.000 0.000 3/17280 670.0 0.166 0.166 0.103 0.000 0.000 0.000 3/17280 680.0 0.163 0.163 0.102 0.000 0.000 0.000 3/17280 690.0 0.161 0.161 0.100 0.000 0.000 0.000 3/17280 700.0 0.159 0.159 0.099 0.000 0.000 0.000 3/17280 710.0 0.157 0.157 0.097 0.000 0.000 0.000 3/17280 720.0 0.154 0.154 0.096 0.000 0.000 0.000 3/17280 730.0 0.152 0.152 0.095 0.000 0.000 0.000 3/17280 740.0 0.150 0.150 0.093 0.000 0.000 0.000 3/17280 750.0 0.148 0.148 0.092 0.000 0.000 0.000 3/17280 760.0 0.146 0.146 0.091 0.000 0.000 0.000 3/17280 770.0 0.144 0.144 0.090 0.000 0.000 0.000 3/17280 780.0 0.143 0.143 0.088 0.000 0.000 0.000 3/17280 790.0 0.141 0.141 0.087 0.000 0.000 0.000 3/17280 800.0 0.139 0.139 0.086 0.000 0.000 0.000 3/17280 810.0 0.137 0.137 0.085 0.000 0.000 0.000 3/17280 820.0 0.136 0.136 0.084 0.000 0.000 0.000 3/17280 830.0 0.134 0.134 0.083 0.000 0.000 0.000 3/17280 840.0 0.132 0.132 0.082 0.000 0.000 0.000 3/17280 850.0 0.131 0.131 0.081 0.000 0.000 0.000 3/17280 860.0 0.129 0.129 0.080 0.000 0.000 0.000 3/17280 870.0 0.128 0.128 0.079 0.000 0.000 0.000 3/17280 880.0 0.126 0.126 0.078 0.000 0.000 0.000 3/17280 890.0 0.125 0.125 0.078 0.000 0.000 0.000 3/17280 900.0 0.124 0.124 0.077 0.000 0.000 0.000 3/17280 910.0 0.122 0.122 0.076 0.000 0.000 0.000 3/17280 920.0 0.121 0.121 0.075 0.000 0.000 0.000 3/17280 930.0 0.120 0.120 0.074 0.000 0.000 0.000 3/17280 940.0 0.118 0.118 0.073 0.000 0.000 0.000 3/17280 950.0 0.117 0.117 0.073 0.000 0.000 0.000 3/17280 960.0 0.116 0.116 0.072 0.000 0.000 0.000 3/17280 970.0 0.115 0.115 0.071 0.000 0.000 0.000 3/17280 980.0 0.113 0.113 0.070 0.000 0.000 0.000 3/17280 990.0 0.112 0.112 0.070 0.000 0.000 0.000 3/17280 1000.0 0.111 0.111 0.069 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|