----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:18:04]------------------------- 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 -4.752156500000000 4.752156500000000 14.307829730000000 b 4.752156500000000 -4.752156500000000 14.307829730000000 c 4.752156500000000 4.752156500000000 -14.307829730000000 Atomic positions (fractional): *1 La 0.71422963200529 0.58946818395670 0.38489747872495 138.905 *2 La 0.41744735585002 0.91744735585002 0.50000000000000 138.905 *3 La 0.75598201272403 0.12500000000000 0.13098201272403 138.905 4 La 0.54542929476825 0.66053181604330 0.62476144804859 138.905 5 La 0.33255264414998 0.33255264414998 0.00000000000000 138.905 6 La 0.03577036799471 0.92066784671966 0.37523855195141 138.905 7 La 0.99401798727597 0.62500000000000 0.86901798727597 138.905 8 La 0.07933215328034 0.45457070523175 0.11510252127505 138.905 9 La 0.87500000000000 0.00598201272403 0.63098201272403 138.905 10 La 0.66744735585002 0.66744735585002 0.00000000000000 138.905 11 La 0.37500000000000 0.24401798727597 0.36901798727597 138.905 12 La 0.33946818395670 0.96422963200529 0.88489747872495 138.905 13 La 0.08255264414998 0.58255264414998 0.50000000000000 138.905 14 La 0.41053181604330 0.79542929476825 0.12476144804859 138.905 15 La 0.20457070523175 0.32933215328034 0.61510252127505 138.905 16 La 0.67066784671966 0.28577036799471 0.87523855195141 138.905 *17 Te 0.35479370100643 0.60331234096543 0.09397996753614 127.600 *18 Te 0.07471915501360 0.97453835215149 0.25225970514960 127.600 19 Te 0.50933237342929 0.26081373347029 0.90602003246386 127.600 20 Te 0.39520629899358 0.98918626652971 0.74851863995901 127.600 21 Te 0.24066762657071 0.64668765903457 0.25148136004099 127.600 22 Te 0.72227864700189 0.82245944986400 0.74774029485040 127.600 *23 Te 0.68518468822811 0.93934053866150 0.09443409088500 127.600 24 Te 0.67528084498640 0.42754055013600 0.39981919713789 127.600 25 Te 0.40924940265689 0.31481531177189 0.25415585043339 127.600 26 Te 0.84490644777650 0.59075059734311 0.90556590911500 127.600 27 Te 0.02772135299811 0.27546164784851 0.60018080286211 127.600 28 Te 0.72453835215149 0.32471915501360 0.75225970514960 127.600 29 Te 0.57245944986400 0.97227864700189 0.24774029485040 127.600 30 Te 0.06065946133850 0.15509355222350 0.74584414956661 127.600 31 Te 0.02546164784851 0.27772135299811 0.10018080286211 127.600 32 Te 0.01081373347029 0.75933237342929 0.40602003246386 127.600 33 Te 0.73918626652971 0.64520629899357 0.24851863995901 127.600 34 Te 0.17754055013600 0.92528084498640 0.89981919713789 127.600 35 Te 0.35331234096543 0.60479370100643 0.59397996753614 127.600 36 Te 0.06481531177189 0.65924940265689 0.75415585043339 127.600 37 Te 0.90509355222350 0.31065946133850 0.24584414956661 127.600 38 Te 0.39668765903457 0.49066762657071 0.75148136004099 127.600 39 Te 0.34075059734311 0.09490644777650 0.40556590911499 127.600 40 Te 0.68934053866150 0.93518468822811 0.59443409088500 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.504313000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.504313000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 28.615659460000000 Atomic positions (fractional): *1 La 0.13006801533818 0.25482946338677 0.45940016861852 138.905 > 1 *2 La 0.50000000000000 0.00000000000000 0.41744735585002 138.905 > 2 *3 La 0.75000000000000 0.38098201272403 0.37500000000000 138.905 > 3 4 La 0.36993198466182 0.25482946338677 0.29059983138148 138.905 > 4 5 La 0.00000000000000 0.00000000000000 0.33255264414998 138.905 > 5 6 La 0.63006801533818 0.74517053661323 0.29059983138148 138.905 > 6 7 La 0.25000000000000 0.61901798727597 0.37500000000000 138.905 > 7 8 La 0.24517053661323 0.86993198466182 0.20940016861852 138.905 > 8 9 La 0.88098201272403 0.75000000000000 0.12500000000000 138.905 > 9 10 La 0.50000000000000 0.50000000000000 0.16744735585002 138.905 > 10 11 La 0.11901798727597 0.25000000000000 0.12500000000000 138.905 > 11 12 La 0.75482946338677 0.13006801533818 0.20940016861852 138.905 > 12 13 La 0.50000000000000 0.00000000000000 0.08255264414998 138.905 > 13 14 La 0.75482946338677 0.36993198466182 0.04059983138148 138.905 > 14 15 La 0.86993198466182 0.74517053661323 0.45940016861852 138.905 > 15 16 La 0.24517053661323 0.63006801533818 0.04059983138148 138.905 > 16 17 La 0.63006801533818 0.75482946338677 0.95940016861852 138.905 > 1 18 La 0.00000000000000 0.50000000000000 0.91744735585002 138.905 > 2 19 La 0.25000000000000 0.88098201272403 0.87500000000000 138.905 > 3 20 La 0.86993198466182 0.75482946338677 0.79059983138148 138.905 > 4 21 La 0.50000000000000 0.50000000000000 0.83255264414998 138.905 > 5 22 La 0.13006801533818 0.24517053661323 0.79059983138148 138.905 > 6 23 La 0.75000000000000 0.11901798727597 0.87500000000000 138.905 > 7 24 La 0.74517053661323 0.36993198466182 0.70940016861852 138.905 > 8 25 La 0.38098201272403 0.25000000000000 0.62500000000000 138.905 > 9 26 La 0.00000000000000 0.00000000000000 0.66744735585002 138.905 > 10 27 La 0.61901798727597 0.75000000000000 0.62500000000000 138.905 > 11 28 La 0.25482946338677 0.63006801533818 0.70940016861852 138.905 > 12 29 La 0.00000000000000 0.50000000000000 0.58255264414998 138.905 > 13 30 La 0.25482946338677 0.86993198466182 0.54059983138148 138.905 > 14 31 La 0.36993198466182 0.24517053661323 0.95940016861852 138.905 > 15 32 La 0.74517053661323 0.13006801533818 0.54059983138148 138.905 > 16 *33 Te 0.17124930374757 0.92273066378857 0.43206303721786 127.600 > 17 *34 Te 0.57603945114374 0.67622025400585 0.39849890100775 127.600 > 18 35 Te 0.82875069625243 0.07726933621144 0.43206303721786 127.600 > 19 36 Te 0.67124930374757 0.07726933621144 0.31793696278214 127.600 > 20 37 Te 0.32875069625243 0.92273066378857 0.31793696278214 127.600 > 21 38 Te 0.42396054885626 0.32377974599415 0.39849890100775 127.600 > 22 *39 Te 0.67429497065920 0.42013912022581 0.26504556800230 127.600 > 23 40 Te 0.07603945114374 0.32377974599415 0.35150109899225 127.600 > 24 41 Te 0.07986087977419 0.17429497065920 0.23495443199770 127.600 > 25 42 Te 0.32570502934080 0.57986087977419 0.26504556800230 127.600 > 26 43 Te 0.92396054885626 0.67622025400585 0.35150109899225 127.600 > 27 44 Te 0.17622025400585 0.57603945114374 0.14849890100775 127.600 > 28 45 Te 0.82377974599415 0.42396054885626 0.14849890100775 127.600 > 29 46 Te 0.92013912022581 0.82570502934080 0.23495443199770 127.600 > 30 47 Te 0.17622025400585 0.92396054885626 0.10150109899225 127.600 > 31 48 Te 0.57726933621143 0.82875069625243 0.18206303721786 127.600 > 32 49 Te 0.57726933621143 0.67124930374757 0.06793696278214 127.600 > 33 50 Te 0.82377974599415 0.07603945114374 0.10150109899225 127.600 > 34 51 Te 0.42273066378856 0.17124930374757 0.18206303721786 127.600 > 35 52 Te 0.17429497065920 0.57986087977419 0.48495443199770 127.600 > 36 53 Te 0.82570502934080 0.42013912022581 0.48495443199770 127.600 > 37 54 Te 0.42273066378856 0.32875069625243 0.06793696278214 127.600 > 38 55 Te 0.07986087977419 0.32570502934080 0.01504556800230 127.600 > 39 56 Te 0.92013912022581 0.67429497065920 0.01504556800230 127.600 > 40 57 Te 0.67124930374757 0.42273066378856 0.93206303721786 127.600 > 17 58 Te 0.07603945114374 0.17622025400585 0.89849890100775 127.600 > 18 59 Te 0.32875069625243 0.57726933621143 0.93206303721786 127.600 > 19 60 Te 0.17124930374757 0.57726933621143 0.81793696278214 127.600 > 20 61 Te 0.82875069625243 0.42273066378856 0.81793696278214 127.600 > 21 62 Te 0.92396054885626 0.82377974599415 0.89849890100775 127.600 > 22 63 Te 0.17429497065920 0.92013912022581 0.76504556800230 127.600 > 23 64 Te 0.57603945114374 0.82377974599415 0.85150109899225 127.600 > 24 65 Te 0.57986087977419 0.67429497065920 0.73495443199770 127.600 > 25 66 Te 0.82570502934080 0.07986087977419 0.76504556800230 127.600 > 26 67 Te 0.42396054885626 0.17622025400585 0.85150109899225 127.600 > 27 68 Te 0.67622025400585 0.07603945114374 0.64849890100775 127.600 > 28 69 Te 0.32377974599415 0.92396054885626 0.64849890100775 127.600 > 29 70 Te 0.42013912022581 0.32570502934080 0.73495443199770 127.600 > 30 71 Te 0.67622025400585 0.42396054885626 0.60150109899225 127.600 > 31 72 Te 0.07726933621144 0.32875069625243 0.68206303721786 127.600 > 32 73 Te 0.07726933621144 0.17124930374757 0.56793696278214 127.600 > 33 74 Te 0.32377974599415 0.57603945114374 0.60150109899225 127.600 > 34 75 Te 0.92273066378857 0.67124930374757 0.68206303721786 127.600 > 35 76 Te 0.67429497065920 0.07986087977419 0.98495443199770 127.600 > 36 77 Te 0.32570502934080 0.92013912022581 0.98495443199770 127.600 > 37 78 Te 0.92273066378857 0.82875069625243 0.56793696278214 127.600 > 38 79 Te 0.57986087977419 0.82570502934080 0.51504556800230 127.600 > 39 80 Te 0.42013912022581 0.17429497065920 0.51504556800230 127.600 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.504313000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.504313000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 28.615659460000000 Atomic positions (fractional): *1 La 0.13006801533818 0.25482946338677 0.45940016861852 138.905 > 1 *2 La 0.50000000000000 0.00000000000000 0.41744735585002 138.905 > 2 *3 La 0.75000000000000 0.38098201272403 0.37500000000000 138.905 > 3 4 La 0.36993198466182 0.25482946338677 0.29059983138148 138.905 > 4 5 La 0.00000000000000 0.00000000000000 0.33255264414998 138.905 > 5 6 La 0.63006801533818 0.74517053661323 0.29059983138148 138.905 > 6 7 La 0.25000000000000 0.61901798727597 0.37500000000000 138.905 > 7 8 La 0.24517053661323 0.86993198466182 0.20940016861852 138.905 > 8 9 La 0.88098201272403 0.75000000000000 0.12500000000000 138.905 > 9 10 La 0.50000000000000 0.50000000000000 0.16744735585002 138.905 > 10 11 La 0.11901798727597 0.25000000000000 0.12500000000000 138.905 > 11 12 La 0.75482946338677 0.13006801533818 0.20940016861852 138.905 > 12 13 La 0.50000000000000 0.00000000000000 0.08255264414998 138.905 > 13 14 La 0.75482946338677 0.36993198466182 0.04059983138148 138.905 > 14 15 La 0.86993198466182 0.74517053661323 0.45940016861852 138.905 > 15 16 La 0.24517053661323 0.63006801533818 0.04059983138148 138.905 > 16 17 La 0.63006801533818 0.75482946338677 0.95940016861852 138.905 > 1 18 La 0.00000000000000 0.50000000000000 0.91744735585002 138.905 > 2 19 La 0.25000000000000 0.88098201272403 0.87500000000000 138.905 > 3 20 La 0.86993198466182 0.75482946338677 0.79059983138148 138.905 > 4 21 La 0.50000000000000 0.50000000000000 0.83255264414998 138.905 > 5 22 La 0.13006801533818 0.24517053661323 0.79059983138148 138.905 > 6 23 La 0.75000000000000 0.11901798727597 0.87500000000000 138.905 > 7 24 La 0.74517053661323 0.36993198466182 0.70940016861852 138.905 > 8 25 La 0.38098201272403 0.25000000000000 0.62500000000000 138.905 > 9 26 La 0.00000000000000 0.00000000000000 0.66744735585002 138.905 > 10 27 La 0.61901798727597 0.75000000000000 0.62500000000000 138.905 > 11 28 La 0.25482946338677 0.63006801533818 0.70940016861852 138.905 > 12 29 La 0.00000000000000 0.50000000000000 0.58255264414998 138.905 > 13 30 La 0.25482946338677 0.86993198466182 0.54059983138148 138.905 > 14 31 La 0.36993198466182 0.24517053661323 0.95940016861852 138.905 > 15 32 La 0.74517053661323 0.13006801533818 0.54059983138148 138.905 > 16 *33 Te 0.17124930374757 0.92273066378857 0.43206303721786 127.600 > 17 *34 Te 0.57603945114374 0.67622025400585 0.39849890100775 127.600 > 18 35 Te 0.82875069625243 0.07726933621144 0.43206303721786 127.600 > 19 36 Te 0.67124930374757 0.07726933621144 0.31793696278214 127.600 > 20 37 Te 0.32875069625243 0.92273066378857 0.31793696278214 127.600 > 21 38 Te 0.42396054885626 0.32377974599415 0.39849890100775 127.600 > 22 *39 Te 0.67429497065920 0.42013912022581 0.26504556800230 127.600 > 23 40 Te 0.07603945114374 0.32377974599415 0.35150109899225 127.600 > 24 41 Te 0.07986087977419 0.17429497065920 0.23495443199770 127.600 > 25 42 Te 0.32570502934080 0.57986087977419 0.26504556800230 127.600 > 26 43 Te 0.92396054885626 0.67622025400585 0.35150109899225 127.600 > 27 44 Te 0.17622025400585 0.57603945114374 0.14849890100775 127.600 > 28 45 Te 0.82377974599415 0.42396054885626 0.14849890100775 127.600 > 29 46 Te 0.92013912022581 0.82570502934080 0.23495443199770 127.600 > 30 47 Te 0.17622025400585 0.92396054885626 0.10150109899225 127.600 > 31 48 Te 0.57726933621143 0.82875069625243 0.18206303721786 127.600 > 32 49 Te 0.57726933621143 0.67124930374757 0.06793696278214 127.600 > 33 50 Te 0.82377974599415 0.07603945114374 0.10150109899225 127.600 > 34 51 Te 0.42273066378856 0.17124930374757 0.18206303721786 127.600 > 35 52 Te 0.17429497065920 0.57986087977419 0.48495443199770 127.600 > 36 53 Te 0.82570502934080 0.42013912022581 0.48495443199770 127.600 > 37 54 Te 0.42273066378856 0.32875069625243 0.06793696278214 127.600 > 38 55 Te 0.07986087977419 0.32570502934080 0.01504556800230 127.600 > 39 56 Te 0.92013912022581 0.67429497065920 0.01504556800230 127.600 > 40 57 Te 0.67124930374757 0.42273066378856 0.93206303721786 127.600 > 17 58 Te 0.07603945114374 0.17622025400585 0.89849890100775 127.600 > 18 59 Te 0.32875069625243 0.57726933621143 0.93206303721786 127.600 > 19 60 Te 0.17124930374757 0.57726933621143 0.81793696278214 127.600 > 20 61 Te 0.82875069625243 0.42273066378856 0.81793696278214 127.600 > 21 62 Te 0.92396054885626 0.82377974599415 0.89849890100775 127.600 > 22 63 Te 0.17429497065920 0.92013912022581 0.76504556800230 127.600 > 23 64 Te 0.57603945114374 0.82377974599415 0.85150109899225 127.600 > 24 65 Te 0.57986087977419 0.67429497065920 0.73495443199770 127.600 > 25 66 Te 0.82570502934080 0.07986087977419 0.76504556800230 127.600 > 26 67 Te 0.42396054885626 0.17622025400585 0.85150109899225 127.600 > 27 68 Te 0.67622025400585 0.07603945114374 0.64849890100775 127.600 > 28 69 Te 0.32377974599415 0.92396054885626 0.64849890100775 127.600 > 29 70 Te 0.42013912022581 0.32570502934080 0.73495443199770 127.600 > 30 71 Te 0.67622025400585 0.42396054885626 0.60150109899225 127.600 > 31 72 Te 0.07726933621144 0.32875069625243 0.68206303721786 127.600 > 32 73 Te 0.07726933621144 0.17124930374757 0.56793696278214 127.600 > 33 74 Te 0.32377974599415 0.57603945114374 0.60150109899225 127.600 > 34 75 Te 0.92273066378857 0.67124930374757 0.68206303721786 127.600 > 35 76 Te 0.67429497065920 0.07986087977419 0.98495443199770 127.600 > 36 77 Te 0.32570502934080 0.92013912022581 0.98495443199770 127.600 > 37 78 Te 0.92273066378857 0.82875069625243 0.56793696278214 127.600 > 38 79 Te 0.57986087977419 0.82570502934080 0.51504556800230 127.600 > 39 80 Te 0.42013912022581 0.17429497065920 0.51504556800230 127.600 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.5641318 0.0000000 0.0000000 0.0000000 13.5641318 0.0000000 0.0000000 0.0000000 13.1179221 -------------------------- Born effective charges -------------------------- 1 La 3.9210981 -0.2450124 0.0988600 -0.1981630 4.1239806 -0.1524680 0.2236884 0.0639381 3.5125945 2 La 4.0910595 -0.4860462 0.0000000 0.2273811 3.8073509 0.0000000 -0.0000000 0.0000000 3.9956372 3 La 4.3999299 0.0000000 0.8545594 -0.0000000 4.6293891 0.0000000 0.3232617 0.0000000 3.9268997 4 La 3.9210981 0.2450124 0.0988600 0.1981630 4.1239806 0.1524680 0.2236884 -0.0639381 3.5125945 5 La 4.0910595 0.4860462 0.0000000 -0.2273811 3.8073509 0.0000000 -0.0000000 0.0000000 3.9956372 6 La 3.9210981 0.2450124 -0.0988600 0.1981630 4.1239806 -0.1524680 -0.2236884 0.0639381 3.5125945 7 La 4.3999299 0.0000000 -0.8545594 -0.0000000 4.6293891 0.0000000 -0.3232617 0.0000000 3.9268997 8 La 4.1239806 -0.1981630 0.1524680 -0.2450124 3.9210981 -0.0988600 -0.0639381 -0.2236884 3.5125945 9 La 4.6293891 0.0000000 0.0000000 -0.0000000 4.3999299 0.8545594 -0.0000000 0.3232617 3.9268997 10 La 3.8073509 0.2273811 0.0000000 -0.4860462 4.0910595 0.0000000 -0.0000000 0.0000000 3.9956372 11 La 4.6293891 0.0000000 0.0000000 -0.0000000 4.3999299 -0.8545594 -0.0000000 -0.3232617 3.9268997 12 La 4.1239806 -0.1981630 -0.1524680 -0.2450124 3.9210981 0.0988600 0.0639381 0.2236884 3.5125945 13 La 3.8073509 -0.2273811 0.0000000 0.4860462 4.0910595 0.0000000 -0.0000000 0.0000000 3.9956372 14 La 4.1239806 0.1981630 0.1524680 0.2450124 3.9210981 0.0988600 -0.0639381 0.2236884 3.5125945 15 La 3.9210981 -0.2450124 -0.0988600 -0.1981630 4.1239806 0.1524680 -0.2236884 -0.0639381 3.5125945 16 La 4.1239806 0.1981630 -0.1524680 0.2450124 3.9210981 -0.0988600 0.0639381 -0.2236884 3.5125945 17 Te -2.8449761 -0.2292169 -0.1267577 -0.1681414 -2.6990581 -0.1330572 0.1295708 -0.4275738 -2.7006132 18 Te -3.0789647 0.3564449 -0.1770764 0.1324008 -2.9304675 -0.2429323 -0.6831595 -0.5481557 -1.7318126 19 Te -2.8449761 -0.2292169 0.1267577 -0.1681414 -2.6990581 0.1330572 -0.1295708 0.4275738 -2.7006132 20 Te -2.8449761 0.2292169 0.1267577 0.1681414 -2.6990581 -0.1330572 -0.1295708 -0.4275738 -2.7006132 21 Te -2.8449761 0.2292169 -0.1267577 0.1681414 -2.6990581 0.1330572 0.1295708 0.4275738 -2.7006132 22 Te -3.0789647 0.3564449 0.1770764 0.1324008 -2.9304675 0.2429323 0.6831595 0.5481557 -1.7318126 23 Te -1.5840921 0.0715959 -0.4924226 0.3424855 -3.3713848 -0.1420852 -0.3938922 -0.4253484 -3.0414371 24 Te -3.0789647 -0.3564449 0.1770764 -0.1324008 -2.9304675 -0.2429323 0.6831595 -0.5481557 -1.7318126 25 Te -3.3713848 -0.3424855 -0.1420852 -0.0715959 -1.5840921 0.4924226 -0.4253484 0.3938922 -3.0414371 26 Te -1.5840921 0.0715959 0.4924226 0.3424855 -3.3713848 0.1420852 0.3938922 0.4253484 -3.0414371 27 Te -3.0789647 -0.3564449 -0.1770764 -0.1324008 -2.9304675 0.2429323 -0.6831595 0.5481557 -1.7318126 28 Te -2.9304675 0.1324008 -0.2429323 0.3564449 -3.0789647 -0.1770764 -0.5481557 -0.6831595 -1.7318126 29 Te -2.9304675 0.1324008 0.2429323 0.3564449 -3.0789647 0.1770764 0.5481557 0.6831595 -1.7318126 30 Te -3.3713848 -0.3424855 0.1420852 -0.0715959 -1.5840921 -0.4924226 0.4253484 -0.3938922 -3.0414371 31 Te -2.9304675 -0.1324008 0.2429323 -0.3564449 -3.0789647 -0.1770764 0.5481557 -0.6831595 -1.7318126 32 Te -2.6990581 -0.1681414 0.1330572 -0.2292169 -2.8449761 0.1267577 0.4275738 -0.1295708 -2.7006132 33 Te -2.6990581 0.1681414 -0.1330572 0.2292169 -2.8449761 0.1267577 -0.4275738 -0.1295708 -2.7006132 34 Te -2.9304675 -0.1324008 -0.2429323 -0.3564449 -3.0789647 0.1770764 -0.5481557 0.6831595 -1.7318126 35 Te -2.6990581 -0.1681414 -0.1330572 -0.2292169 -2.8449761 -0.1267577 -0.4275738 0.1295708 -2.7006132 36 Te -1.5840921 -0.0715959 0.4924226 -0.3424855 -3.3713848 -0.1420852 0.3938922 -0.4253484 -3.0414371 37 Te -1.5840921 -0.0715959 -0.4924226 -0.3424855 -3.3713848 0.1420852 -0.3938922 0.4253484 -3.0414371 38 Te -2.6990581 0.1681414 0.1330572 0.2292169 -2.8449761 -0.1267577 0.4275738 0.1295708 -2.7006132 39 Te -3.3713848 0.3424855 0.1420852 0.0715959 -1.5840921 0.4924226 0.4253484 0.3938922 -3.0414371 40 Te -3.3713848 0.3424855 -0.1420852 0.0715959 -1.5840921 -0.4924226 -0.4253484 -0.3938922 -3.0414371 ---------------------------------------------------------------------------- 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: 2.156 Solver_block: 200 / 640 - Time: 2.166 Solver_block: 300 / 640 - Time: 2.161 Solver_block: 400 / 640 - Time: 2.154 Solver_block: 500 / 640 - Time: 2.158 Solver_block: 600 / 640 - Time: 2.160 Solver_block: 640 / 640 - Time: 0.948 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.953 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:18:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:18:38]------------------------- 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 -4.752156500000000 4.752156500000000 14.307829730000000 b 4.752156500000000 -4.752156500000000 14.307829730000000 c 4.752156500000000 4.752156500000000 -14.307829730000000 Atomic positions (fractional): 1 La 0.71422963200529 0.58946818395670 0.38489747872495 138.905 2 La 0.41744735585002 0.91744735585002 0.50000000000000 138.905 3 La 0.75598201272403 0.12500000000000 0.13098201272403 138.905 4 La 0.54542929476825 0.66053181604330 0.62476144804859 138.905 5 La 0.33255264414998 0.33255264414998 0.00000000000000 138.905 6 La 0.03577036799471 0.92066784671966 0.37523855195141 138.905 7 La 0.99401798727597 0.62500000000000 0.86901798727597 138.905 8 La 0.07933215328034 0.45457070523175 0.11510252127505 138.905 9 La 0.87500000000000 0.00598201272403 0.63098201272403 138.905 10 La 0.66744735585002 0.66744735585002 0.00000000000000 138.905 11 La 0.37500000000000 0.24401798727597 0.36901798727597 138.905 12 La 0.33946818395670 0.96422963200529 0.88489747872495 138.905 13 La 0.08255264414998 0.58255264414998 0.50000000000000 138.905 14 La 0.41053181604330 0.79542929476825 0.12476144804859 138.905 15 La 0.20457070523175 0.32933215328034 0.61510252127505 138.905 16 La 0.67066784671966 0.28577036799471 0.87523855195141 138.905 17 Te 0.35479370100643 0.60331234096543 0.09397996753614 127.600 18 Te 0.07471915501360 0.97453835215149 0.25225970514960 127.600 19 Te 0.50933237342929 0.26081373347029 0.90602003246386 127.600 20 Te 0.39520629899358 0.98918626652971 0.74851863995901 127.600 21 Te 0.24066762657071 0.64668765903457 0.25148136004099 127.600 22 Te 0.72227864700189 0.82245944986400 0.74774029485040 127.600 23 Te 0.68518468822811 0.93934053866150 0.09443409088500 127.600 24 Te 0.67528084498640 0.42754055013600 0.39981919713789 127.600 25 Te 0.40924940265689 0.31481531177189 0.25415585043339 127.600 26 Te 0.84490644777650 0.59075059734311 0.90556590911500 127.600 27 Te 0.02772135299811 0.27546164784851 0.60018080286211 127.600 28 Te 0.72453835215149 0.32471915501360 0.75225970514960 127.600 29 Te 0.57245944986400 0.97227864700189 0.24774029485040 127.600 30 Te 0.06065946133850 0.15509355222350 0.74584414956661 127.600 31 Te 0.02546164784851 0.27772135299811 0.10018080286211 127.600 32 Te 0.01081373347029 0.75933237342929 0.40602003246386 127.600 33 Te 0.73918626652971 0.64520629899357 0.24851863995901 127.600 34 Te 0.17754055013600 0.92528084498640 0.89981919713789 127.600 35 Te 0.35331234096543 0.60479370100643 0.59397996753614 127.600 36 Te 0.06481531177189 0.65924940265689 0.75415585043339 127.600 37 Te 0.90509355222350 0.31065946133850 0.24584414956661 127.600 38 Te 0.39668765903457 0.49066762657071 0.75148136004099 127.600 39 Te 0.34075059734311 0.09490644777650 0.40556590911499 127.600 40 Te 0.68934053866150 0.93518468822811 0.59443409088500 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.504313000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.504313000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 28.615659460000000 Atomic positions (fractional): 1 La 0.13006801533818 0.25482946338677 0.45940016861852 138.905 > 1 2 La 0.50000000000000 0.00000000000000 0.41744735585002 138.905 > 2 3 La 0.75000000000000 0.38098201272403 0.37500000000000 138.905 > 3 4 La 0.36993198466182 0.25482946338677 0.29059983138148 138.905 > 4 5 La 0.00000000000000 0.00000000000000 0.33255264414998 138.905 > 5 6 La 0.63006801533818 0.74517053661323 0.29059983138148 138.905 > 6 7 La 0.25000000000000 0.61901798727597 0.37500000000000 138.905 > 7 8 La 0.24517053661323 0.86993198466182 0.20940016861852 138.905 > 8 9 La 0.88098201272403 0.75000000000000 0.12500000000000 138.905 > 9 10 La 0.50000000000000 0.50000000000000 0.16744735585002 138.905 > 10 11 La 0.11901798727597 0.25000000000000 0.12500000000000 138.905 > 11 12 La 0.75482946338677 0.13006801533818 0.20940016861852 138.905 > 12 13 La 0.50000000000000 0.00000000000000 0.08255264414998 138.905 > 13 14 La 0.75482946338677 0.36993198466182 0.04059983138148 138.905 > 14 15 La 0.86993198466182 0.74517053661323 0.45940016861852 138.905 > 15 16 La 0.24517053661323 0.63006801533818 0.04059983138148 138.905 > 16 17 La 0.63006801533818 0.75482946338677 0.95940016861852 138.905 > 1 18 La 0.00000000000000 0.50000000000000 0.91744735585002 138.905 > 2 19 La 0.25000000000000 0.88098201272403 0.87500000000000 138.905 > 3 20 La 0.86993198466182 0.75482946338677 0.79059983138148 138.905 > 4 21 La 0.50000000000000 0.50000000000000 0.83255264414998 138.905 > 5 22 La 0.13006801533818 0.24517053661323 0.79059983138148 138.905 > 6 23 La 0.75000000000000 0.11901798727597 0.87500000000000 138.905 > 7 24 La 0.74517053661323 0.36993198466182 0.70940016861852 138.905 > 8 25 La 0.38098201272403 0.25000000000000 0.62500000000000 138.905 > 9 26 La 0.00000000000000 0.00000000000000 0.66744735585002 138.905 > 10 27 La 0.61901798727597 0.75000000000000 0.62500000000000 138.905 > 11 28 La 0.25482946338677 0.63006801533818 0.70940016861852 138.905 > 12 29 La 0.00000000000000 0.50000000000000 0.58255264414998 138.905 > 13 30 La 0.25482946338677 0.86993198466182 0.54059983138148 138.905 > 14 31 La 0.36993198466182 0.24517053661323 0.95940016861852 138.905 > 15 32 La 0.74517053661323 0.13006801533818 0.54059983138148 138.905 > 16 33 Te 0.17124930374757 0.92273066378857 0.43206303721786 127.600 > 33 34 Te 0.57603945114374 0.67622025400585 0.39849890100775 127.600 > 34 35 Te 0.82875069625243 0.07726933621144 0.43206303721786 127.600 > 35 36 Te 0.67124930374757 0.07726933621144 0.31793696278214 127.600 > 36 37 Te 0.32875069625243 0.92273066378857 0.31793696278214 127.600 > 37 38 Te 0.42396054885626 0.32377974599415 0.39849890100775 127.600 > 38 39 Te 0.67429497065920 0.42013912022581 0.26504556800230 127.600 > 39 40 Te 0.07603945114374 0.32377974599415 0.35150109899225 127.600 > 40 41 Te 0.07986087977419 0.17429497065920 0.23495443199770 127.600 > 41 42 Te 0.32570502934080 0.57986087977419 0.26504556800230 127.600 > 42 43 Te 0.92396054885626 0.67622025400585 0.35150109899225 127.600 > 43 44 Te 0.17622025400585 0.57603945114374 0.14849890100775 127.600 > 44 45 Te 0.82377974599415 0.42396054885626 0.14849890100775 127.600 > 45 46 Te 0.92013912022581 0.82570502934080 0.23495443199770 127.600 > 46 47 Te 0.17622025400585 0.92396054885626 0.10150109899225 127.600 > 47 48 Te 0.57726933621143 0.82875069625243 0.18206303721786 127.600 > 48 49 Te 0.57726933621143 0.67124930374757 0.06793696278214 127.600 > 49 50 Te 0.82377974599415 0.07603945114374 0.10150109899225 127.600 > 50 51 Te 0.42273066378856 0.17124930374757 0.18206303721786 127.600 > 51 52 Te 0.17429497065920 0.57986087977419 0.48495443199770 127.600 > 52 53 Te 0.82570502934080 0.42013912022581 0.48495443199770 127.600 > 53 54 Te 0.42273066378856 0.32875069625243 0.06793696278214 127.600 > 54 55 Te 0.07986087977419 0.32570502934080 0.01504556800230 127.600 > 55 56 Te 0.92013912022581 0.67429497065920 0.01504556800230 127.600 > 56 57 Te 0.67124930374757 0.42273066378856 0.93206303721786 127.600 > 33 58 Te 0.07603945114374 0.17622025400585 0.89849890100775 127.600 > 34 59 Te 0.32875069625243 0.57726933621143 0.93206303721786 127.600 > 35 60 Te 0.17124930374757 0.57726933621143 0.81793696278214 127.600 > 36 61 Te 0.82875069625243 0.42273066378856 0.81793696278214 127.600 > 37 62 Te 0.92396054885626 0.82377974599415 0.89849890100775 127.600 > 38 63 Te 0.17429497065920 0.92013912022581 0.76504556800230 127.600 > 39 64 Te 0.57603945114374 0.82377974599415 0.85150109899225 127.600 > 40 65 Te 0.57986087977419 0.67429497065920 0.73495443199770 127.600 > 41 66 Te 0.82570502934080 0.07986087977419 0.76504556800230 127.600 > 42 67 Te 0.42396054885626 0.17622025400585 0.85150109899225 127.600 > 43 68 Te 0.67622025400585 0.07603945114374 0.64849890100775 127.600 > 44 69 Te 0.32377974599415 0.92396054885626 0.64849890100775 127.600 > 45 70 Te 0.42013912022581 0.32570502934080 0.73495443199770 127.600 > 46 71 Te 0.67622025400585 0.42396054885626 0.60150109899225 127.600 > 47 72 Te 0.07726933621144 0.32875069625243 0.68206303721786 127.600 > 48 73 Te 0.07726933621144 0.17124930374757 0.56793696278214 127.600 > 49 74 Te 0.32377974599415 0.57603945114374 0.60150109899225 127.600 > 50 75 Te 0.92273066378857 0.67124930374757 0.68206303721786 127.600 > 51 76 Te 0.67429497065920 0.07986087977419 0.98495443199770 127.600 > 52 77 Te 0.32570502934080 0.92013912022581 0.98495443199770 127.600 > 53 78 Te 0.92273066378857 0.82875069625243 0.56793696278214 127.600 > 54 79 Te 0.57986087977419 0.82570502934080 0.51504556800230 127.600 > 55 80 Te 0.42013912022581 0.17429497065920 0.51504556800230 127.600 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.5641318 0.0000000 0.0000000 0.0000000 13.5641318 0.0000000 0.0000000 0.0000000 13.1179221 -------------------------- Born effective charges -------------------------- 1 La 3.9210981 -0.2450124 0.0988600 -0.1981630 4.1239806 -0.1524680 0.2236884 0.0639381 3.5125945 2 La 4.0910595 -0.4860462 0.0000000 0.2273811 3.8073509 0.0000000 -0.0000000 0.0000000 3.9956372 3 La 4.3999299 0.0000000 0.8545594 -0.0000000 4.6293891 0.0000000 0.3232617 0.0000000 3.9268997 4 La 3.9210981 0.2450124 0.0988600 0.1981630 4.1239806 0.1524680 0.2236884 -0.0639381 3.5125945 5 La 4.0910595 0.4860462 0.0000000 -0.2273811 3.8073509 0.0000000 -0.0000000 0.0000000 3.9956372 6 La 3.9210981 0.2450124 -0.0988600 0.1981630 4.1239806 -0.1524680 -0.2236884 0.0639381 3.5125945 7 La 4.3999299 0.0000000 -0.8545594 -0.0000000 4.6293891 0.0000000 -0.3232617 0.0000000 3.9268997 8 La 4.1239806 -0.1981630 0.1524680 -0.2450124 3.9210981 -0.0988600 -0.0639381 -0.2236884 3.5125945 9 La 4.6293891 0.0000000 0.0000000 -0.0000000 4.3999299 0.8545594 -0.0000000 0.3232617 3.9268997 10 La 3.8073509 0.2273811 0.0000000 -0.4860462 4.0910595 0.0000000 -0.0000000 0.0000000 3.9956372 11 La 4.6293891 0.0000000 0.0000000 -0.0000000 4.3999299 -0.8545594 -0.0000000 -0.3232617 3.9268997 12 La 4.1239806 -0.1981630 -0.1524680 -0.2450124 3.9210981 0.0988600 0.0639381 0.2236884 3.5125945 13 La 3.8073509 -0.2273811 0.0000000 0.4860462 4.0910595 0.0000000 -0.0000000 0.0000000 3.9956372 14 La 4.1239806 0.1981630 0.1524680 0.2450124 3.9210981 0.0988600 -0.0639381 0.2236884 3.5125945 15 La 3.9210981 -0.2450124 -0.0988600 -0.1981630 4.1239806 0.1524680 -0.2236884 -0.0639381 3.5125945 16 La 4.1239806 0.1981630 -0.1524680 0.2450124 3.9210981 -0.0988600 0.0639381 -0.2236884 3.5125945 17 Te -2.8449761 -0.2292169 -0.1267577 -0.1681414 -2.6990581 -0.1330572 0.1295708 -0.4275738 -2.7006132 18 Te -3.0789647 0.3564449 -0.1770764 0.1324008 -2.9304675 -0.2429323 -0.6831595 -0.5481557 -1.7318126 19 Te -2.8449761 -0.2292169 0.1267577 -0.1681414 -2.6990581 0.1330572 -0.1295708 0.4275738 -2.7006132 20 Te -2.8449761 0.2292169 0.1267577 0.1681414 -2.6990581 -0.1330572 -0.1295708 -0.4275738 -2.7006132 21 Te -2.8449761 0.2292169 -0.1267577 0.1681414 -2.6990581 0.1330572 0.1295708 0.4275738 -2.7006132 22 Te -3.0789647 0.3564449 0.1770764 0.1324008 -2.9304675 0.2429323 0.6831595 0.5481557 -1.7318126 23 Te -1.5840921 0.0715959 -0.4924226 0.3424855 -3.3713848 -0.1420852 -0.3938922 -0.4253484 -3.0414371 24 Te -3.0789647 -0.3564449 0.1770764 -0.1324008 -2.9304675 -0.2429323 0.6831595 -0.5481557 -1.7318126 25 Te -3.3713848 -0.3424855 -0.1420852 -0.0715959 -1.5840921 0.4924226 -0.4253484 0.3938922 -3.0414371 26 Te -1.5840921 0.0715959 0.4924226 0.3424855 -3.3713848 0.1420852 0.3938922 0.4253484 -3.0414371 27 Te -3.0789647 -0.3564449 -0.1770764 -0.1324008 -2.9304675 0.2429323 -0.6831595 0.5481557 -1.7318126 28 Te -2.9304675 0.1324008 -0.2429323 0.3564449 -3.0789647 -0.1770764 -0.5481557 -0.6831595 -1.7318126 29 Te -2.9304675 0.1324008 0.2429323 0.3564449 -3.0789647 0.1770764 0.5481557 0.6831595 -1.7318126 30 Te -3.3713848 -0.3424855 0.1420852 -0.0715959 -1.5840921 -0.4924226 0.4253484 -0.3938922 -3.0414371 31 Te -2.9304675 -0.1324008 0.2429323 -0.3564449 -3.0789647 -0.1770764 0.5481557 -0.6831595 -1.7318126 32 Te -2.6990581 -0.1681414 0.1330572 -0.2292169 -2.8449761 0.1267577 0.4275738 -0.1295708 -2.7006132 33 Te -2.6990581 0.1681414 -0.1330572 0.2292169 -2.8449761 0.1267577 -0.4275738 -0.1295708 -2.7006132 34 Te -2.9304675 -0.1324008 -0.2429323 -0.3564449 -3.0789647 0.1770764 -0.5481557 0.6831595 -1.7318126 35 Te -2.6990581 -0.1681414 -0.1330572 -0.2292169 -2.8449761 -0.1267577 -0.4275738 0.1295708 -2.7006132 36 Te -1.5840921 -0.0715959 0.4924226 -0.3424855 -3.3713848 -0.1420852 0.3938922 -0.4253484 -3.0414371 37 Te -1.5840921 -0.0715959 -0.4924226 -0.3424855 -3.3713848 0.1420852 -0.3938922 0.4253484 -3.0414371 38 Te -2.6990581 0.1681414 0.1330572 0.2292169 -2.8449761 -0.1267577 0.4275738 0.1295708 -2.7006132 39 Te -3.3713848 0.3424855 0.1420852 0.0715959 -1.5840921 0.4924226 0.4253484 0.3938922 -3.0414371 40 Te -3.3713848 0.3424855 -0.1420852 0.0715959 -1.5840921 -0.4924226 -0.4253484 -0.3938922 -3.0414371 ---------------------------------------------------------------------------- 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[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 34, 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[ 39, 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) 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 09:18:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:18:56]------------------------- 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 -4.752156500000000 4.752156500000000 14.307829730000000 b 4.752156500000000 -4.752156500000000 14.307829730000000 c 4.752156500000000 4.752156500000000 -14.307829730000000 Atomic positions (fractional): 1 La 0.71422963200529 0.58946818395670 0.38489747872495 138.905 2 La 0.41744735585002 0.91744735585002 0.50000000000000 138.905 3 La 0.75598201272403 0.12500000000000 0.13098201272403 138.905 4 La 0.54542929476825 0.66053181604330 0.62476144804859 138.905 5 La 0.33255264414998 0.33255264414998 0.00000000000000 138.905 6 La 0.03577036799471 0.92066784671966 0.37523855195141 138.905 7 La 0.99401798727597 0.62500000000000 0.86901798727597 138.905 8 La 0.07933215328034 0.45457070523175 0.11510252127505 138.905 9 La 0.87500000000000 0.00598201272403 0.63098201272403 138.905 10 La 0.66744735585002 0.66744735585002 0.00000000000000 138.905 11 La 0.37500000000000 0.24401798727597 0.36901798727597 138.905 12 La 0.33946818395670 0.96422963200529 0.88489747872495 138.905 13 La 0.08255264414998 0.58255264414998 0.50000000000000 138.905 14 La 0.41053181604330 0.79542929476825 0.12476144804859 138.905 15 La 0.20457070523175 0.32933215328034 0.61510252127505 138.905 16 La 0.67066784671966 0.28577036799471 0.87523855195141 138.905 17 Te 0.35479370100643 0.60331234096543 0.09397996753614 127.600 18 Te 0.07471915501360 0.97453835215149 0.25225970514960 127.600 19 Te 0.50933237342929 0.26081373347029 0.90602003246386 127.600 20 Te 0.39520629899358 0.98918626652971 0.74851863995901 127.600 21 Te 0.24066762657071 0.64668765903457 0.25148136004099 127.600 22 Te 0.72227864700189 0.82245944986400 0.74774029485040 127.600 23 Te 0.68518468822811 0.93934053866150 0.09443409088500 127.600 24 Te 0.67528084498640 0.42754055013600 0.39981919713789 127.600 25 Te 0.40924940265689 0.31481531177189 0.25415585043339 127.600 26 Te 0.84490644777650 0.59075059734311 0.90556590911500 127.600 27 Te 0.02772135299811 0.27546164784851 0.60018080286211 127.600 28 Te 0.72453835215149 0.32471915501360 0.75225970514960 127.600 29 Te 0.57245944986400 0.97227864700189 0.24774029485040 127.600 30 Te 0.06065946133850 0.15509355222350 0.74584414956661 127.600 31 Te 0.02546164784851 0.27772135299811 0.10018080286211 127.600 32 Te 0.01081373347029 0.75933237342929 0.40602003246386 127.600 33 Te 0.73918626652971 0.64520629899357 0.24851863995901 127.600 34 Te 0.17754055013600 0.92528084498640 0.89981919713789 127.600 35 Te 0.35331234096543 0.60479370100643 0.59397996753614 127.600 36 Te 0.06481531177189 0.65924940265689 0.75415585043339 127.600 37 Te 0.90509355222350 0.31065946133850 0.24584414956661 127.600 38 Te 0.39668765903457 0.49066762657071 0.75148136004099 127.600 39 Te 0.34075059734311 0.09490644777650 0.40556590911499 127.600 40 Te 0.68934053866150 0.93518468822811 0.59443409088500 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.504313000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.504313000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 28.615659460000000 Atomic positions (fractional): 1 La 0.13006801533818 0.25482946338677 0.45940016861852 138.905 > 1 2 La 0.50000000000000 0.00000000000000 0.41744735585002 138.905 > 2 3 La 0.75000000000000 0.38098201272403 0.37500000000000 138.905 > 3 4 La 0.36993198466182 0.25482946338677 0.29059983138148 138.905 > 4 5 La 0.00000000000000 0.00000000000000 0.33255264414998 138.905 > 5 6 La 0.63006801533818 0.74517053661323 0.29059983138148 138.905 > 6 7 La 0.25000000000000 0.61901798727597 0.37500000000000 138.905 > 7 8 La 0.24517053661323 0.86993198466182 0.20940016861852 138.905 > 8 9 La 0.88098201272403 0.75000000000000 0.12500000000000 138.905 > 9 10 La 0.50000000000000 0.50000000000000 0.16744735585002 138.905 > 10 11 La 0.11901798727597 0.25000000000000 0.12500000000000 138.905 > 11 12 La 0.75482946338677 0.13006801533818 0.20940016861852 138.905 > 12 13 La 0.50000000000000 0.00000000000000 0.08255264414998 138.905 > 13 14 La 0.75482946338677 0.36993198466182 0.04059983138148 138.905 > 14 15 La 0.86993198466182 0.74517053661323 0.45940016861852 138.905 > 15 16 La 0.24517053661323 0.63006801533818 0.04059983138148 138.905 > 16 17 La 0.63006801533818 0.75482946338677 0.95940016861852 138.905 > 1 18 La 0.00000000000000 0.50000000000000 0.91744735585002 138.905 > 2 19 La 0.25000000000000 0.88098201272403 0.87500000000000 138.905 > 3 20 La 0.86993198466182 0.75482946338677 0.79059983138148 138.905 > 4 21 La 0.50000000000000 0.50000000000000 0.83255264414998 138.905 > 5 22 La 0.13006801533818 0.24517053661323 0.79059983138148 138.905 > 6 23 La 0.75000000000000 0.11901798727597 0.87500000000000 138.905 > 7 24 La 0.74517053661323 0.36993198466182 0.70940016861852 138.905 > 8 25 La 0.38098201272403 0.25000000000000 0.62500000000000 138.905 > 9 26 La 0.00000000000000 0.00000000000000 0.66744735585002 138.905 > 10 27 La 0.61901798727597 0.75000000000000 0.62500000000000 138.905 > 11 28 La 0.25482946338677 0.63006801533818 0.70940016861852 138.905 > 12 29 La 0.00000000000000 0.50000000000000 0.58255264414998 138.905 > 13 30 La 0.25482946338677 0.86993198466182 0.54059983138148 138.905 > 14 31 La 0.36993198466182 0.24517053661323 0.95940016861852 138.905 > 15 32 La 0.74517053661323 0.13006801533818 0.54059983138148 138.905 > 16 33 Te 0.17124930374757 0.92273066378857 0.43206303721786 127.600 > 33 34 Te 0.57603945114374 0.67622025400585 0.39849890100775 127.600 > 34 35 Te 0.82875069625243 0.07726933621144 0.43206303721786 127.600 > 35 36 Te 0.67124930374757 0.07726933621144 0.31793696278214 127.600 > 36 37 Te 0.32875069625243 0.92273066378857 0.31793696278214 127.600 > 37 38 Te 0.42396054885626 0.32377974599415 0.39849890100775 127.600 > 38 39 Te 0.67429497065920 0.42013912022581 0.26504556800230 127.600 > 39 40 Te 0.07603945114374 0.32377974599415 0.35150109899225 127.600 > 40 41 Te 0.07986087977419 0.17429497065920 0.23495443199770 127.600 > 41 42 Te 0.32570502934080 0.57986087977419 0.26504556800230 127.600 > 42 43 Te 0.92396054885626 0.67622025400585 0.35150109899225 127.600 > 43 44 Te 0.17622025400585 0.57603945114374 0.14849890100775 127.600 > 44 45 Te 0.82377974599415 0.42396054885626 0.14849890100775 127.600 > 45 46 Te 0.92013912022581 0.82570502934080 0.23495443199770 127.600 > 46 47 Te 0.17622025400585 0.92396054885626 0.10150109899225 127.600 > 47 48 Te 0.57726933621143 0.82875069625243 0.18206303721786 127.600 > 48 49 Te 0.57726933621143 0.67124930374757 0.06793696278214 127.600 > 49 50 Te 0.82377974599415 0.07603945114374 0.10150109899225 127.600 > 50 51 Te 0.42273066378856 0.17124930374757 0.18206303721786 127.600 > 51 52 Te 0.17429497065920 0.57986087977419 0.48495443199770 127.600 > 52 53 Te 0.82570502934080 0.42013912022581 0.48495443199770 127.600 > 53 54 Te 0.42273066378856 0.32875069625243 0.06793696278214 127.600 > 54 55 Te 0.07986087977419 0.32570502934080 0.01504556800230 127.600 > 55 56 Te 0.92013912022581 0.67429497065920 0.01504556800230 127.600 > 56 57 Te 0.67124930374757 0.42273066378856 0.93206303721786 127.600 > 33 58 Te 0.07603945114374 0.17622025400585 0.89849890100775 127.600 > 34 59 Te 0.32875069625243 0.57726933621143 0.93206303721786 127.600 > 35 60 Te 0.17124930374757 0.57726933621143 0.81793696278214 127.600 > 36 61 Te 0.82875069625243 0.42273066378856 0.81793696278214 127.600 > 37 62 Te 0.92396054885626 0.82377974599415 0.89849890100775 127.600 > 38 63 Te 0.17429497065920 0.92013912022581 0.76504556800230 127.600 > 39 64 Te 0.57603945114374 0.82377974599415 0.85150109899225 127.600 > 40 65 Te 0.57986087977419 0.67429497065920 0.73495443199770 127.600 > 41 66 Te 0.82570502934080 0.07986087977419 0.76504556800230 127.600 > 42 67 Te 0.42396054885626 0.17622025400585 0.85150109899225 127.600 > 43 68 Te 0.67622025400585 0.07603945114374 0.64849890100775 127.600 > 44 69 Te 0.32377974599415 0.92396054885626 0.64849890100775 127.600 > 45 70 Te 0.42013912022581 0.32570502934080 0.73495443199770 127.600 > 46 71 Te 0.67622025400585 0.42396054885626 0.60150109899225 127.600 > 47 72 Te 0.07726933621144 0.32875069625243 0.68206303721786 127.600 > 48 73 Te 0.07726933621144 0.17124930374757 0.56793696278214 127.600 > 49 74 Te 0.32377974599415 0.57603945114374 0.60150109899225 127.600 > 50 75 Te 0.92273066378857 0.67124930374757 0.68206303721786 127.600 > 51 76 Te 0.67429497065920 0.07986087977419 0.98495443199770 127.600 > 52 77 Te 0.32570502934080 0.92013912022581 0.98495443199770 127.600 > 53 78 Te 0.92273066378857 0.82875069625243 0.56793696278214 127.600 > 54 79 Te 0.57986087977419 0.82570502934080 0.51504556800230 127.600 > 55 80 Te 0.42013912022581 0.17429497065920 0.51504556800230 127.600 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.5641318 0.0000000 0.0000000 0.0000000 13.5641318 0.0000000 0.0000000 0.0000000 13.1179221 -------------------------- Born effective charges -------------------------- 1 La 3.9210981 -0.2450124 0.0988600 -0.1981630 4.1239806 -0.1524680 0.2236884 0.0639381 3.5125945 2 La 4.0910595 -0.4860462 0.0000000 0.2273811 3.8073509 0.0000000 -0.0000000 0.0000000 3.9956372 3 La 4.3999299 0.0000000 0.8545594 -0.0000000 4.6293891 0.0000000 0.3232617 0.0000000 3.9268997 4 La 3.9210981 0.2450124 0.0988600 0.1981630 4.1239806 0.1524680 0.2236884 -0.0639381 3.5125945 5 La 4.0910595 0.4860462 0.0000000 -0.2273811 3.8073509 0.0000000 -0.0000000 0.0000000 3.9956372 6 La 3.9210981 0.2450124 -0.0988600 0.1981630 4.1239806 -0.1524680 -0.2236884 0.0639381 3.5125945 7 La 4.3999299 0.0000000 -0.8545594 -0.0000000 4.6293891 0.0000000 -0.3232617 0.0000000 3.9268997 8 La 4.1239806 -0.1981630 0.1524680 -0.2450124 3.9210981 -0.0988600 -0.0639381 -0.2236884 3.5125945 9 La 4.6293891 0.0000000 0.0000000 -0.0000000 4.3999299 0.8545594 -0.0000000 0.3232617 3.9268997 10 La 3.8073509 0.2273811 0.0000000 -0.4860462 4.0910595 0.0000000 -0.0000000 0.0000000 3.9956372 11 La 4.6293891 0.0000000 0.0000000 -0.0000000 4.3999299 -0.8545594 -0.0000000 -0.3232617 3.9268997 12 La 4.1239806 -0.1981630 -0.1524680 -0.2450124 3.9210981 0.0988600 0.0639381 0.2236884 3.5125945 13 La 3.8073509 -0.2273811 0.0000000 0.4860462 4.0910595 0.0000000 -0.0000000 0.0000000 3.9956372 14 La 4.1239806 0.1981630 0.1524680 0.2450124 3.9210981 0.0988600 -0.0639381 0.2236884 3.5125945 15 La 3.9210981 -0.2450124 -0.0988600 -0.1981630 4.1239806 0.1524680 -0.2236884 -0.0639381 3.5125945 16 La 4.1239806 0.1981630 -0.1524680 0.2450124 3.9210981 -0.0988600 0.0639381 -0.2236884 3.5125945 17 Te -2.8449761 -0.2292169 -0.1267577 -0.1681414 -2.6990581 -0.1330572 0.1295708 -0.4275738 -2.7006132 18 Te -3.0789647 0.3564449 -0.1770764 0.1324008 -2.9304675 -0.2429323 -0.6831595 -0.5481557 -1.7318126 19 Te -2.8449761 -0.2292169 0.1267577 -0.1681414 -2.6990581 0.1330572 -0.1295708 0.4275738 -2.7006132 20 Te -2.8449761 0.2292169 0.1267577 0.1681414 -2.6990581 -0.1330572 -0.1295708 -0.4275738 -2.7006132 21 Te -2.8449761 0.2292169 -0.1267577 0.1681414 -2.6990581 0.1330572 0.1295708 0.4275738 -2.7006132 22 Te -3.0789647 0.3564449 0.1770764 0.1324008 -2.9304675 0.2429323 0.6831595 0.5481557 -1.7318126 23 Te -1.5840921 0.0715959 -0.4924226 0.3424855 -3.3713848 -0.1420852 -0.3938922 -0.4253484 -3.0414371 24 Te -3.0789647 -0.3564449 0.1770764 -0.1324008 -2.9304675 -0.2429323 0.6831595 -0.5481557 -1.7318126 25 Te -3.3713848 -0.3424855 -0.1420852 -0.0715959 -1.5840921 0.4924226 -0.4253484 0.3938922 -3.0414371 26 Te -1.5840921 0.0715959 0.4924226 0.3424855 -3.3713848 0.1420852 0.3938922 0.4253484 -3.0414371 27 Te -3.0789647 -0.3564449 -0.1770764 -0.1324008 -2.9304675 0.2429323 -0.6831595 0.5481557 -1.7318126 28 Te -2.9304675 0.1324008 -0.2429323 0.3564449 -3.0789647 -0.1770764 -0.5481557 -0.6831595 -1.7318126 29 Te -2.9304675 0.1324008 0.2429323 0.3564449 -3.0789647 0.1770764 0.5481557 0.6831595 -1.7318126 30 Te -3.3713848 -0.3424855 0.1420852 -0.0715959 -1.5840921 -0.4924226 0.4253484 -0.3938922 -3.0414371 31 Te -2.9304675 -0.1324008 0.2429323 -0.3564449 -3.0789647 -0.1770764 0.5481557 -0.6831595 -1.7318126 32 Te -2.6990581 -0.1681414 0.1330572 -0.2292169 -2.8449761 0.1267577 0.4275738 -0.1295708 -2.7006132 33 Te -2.6990581 0.1681414 -0.1330572 0.2292169 -2.8449761 0.1267577 -0.4275738 -0.1295708 -2.7006132 34 Te -2.9304675 -0.1324008 -0.2429323 -0.3564449 -3.0789647 0.1770764 -0.5481557 0.6831595 -1.7318126 35 Te -2.6990581 -0.1681414 -0.1330572 -0.2292169 -2.8449761 -0.1267577 -0.4275738 0.1295708 -2.7006132 36 Te -1.5840921 -0.0715959 0.4924226 -0.3424855 -3.3713848 -0.1420852 0.3938922 -0.4253484 -3.0414371 37 Te -1.5840921 -0.0715959 -0.4924226 -0.3424855 -3.3713848 0.1420852 -0.3938922 0.4253484 -3.0414371 38 Te -2.6990581 0.1681414 0.1330572 0.2292169 -2.8449761 -0.1267577 0.4275738 0.1295708 -2.7006132 39 Te -3.3713848 0.3424855 0.1420852 0.0715959 -1.5840921 0.4924226 0.4253484 0.3938922 -3.0414371 40 Te -3.3713848 0.3424855 -0.1420852 0.0715959 -1.5840921 -0.4924226 -0.4253484 -0.3938922 -3.0414371 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 5 20 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 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: 0.38, Number of G-points: 303, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 18 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 1.191 ( 0.000 0.000 0.000) 0.000 1.191 ( -0.000 -0.000 0.000) 0.000 1.284 ( -0.000 0.000 0.000) 0.000 1.284 ( -0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 -0.000 0.000) 0.000 1.706 ( 0.000 -0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.723 ( -0.000 -0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.874 ( -0.000 0.000 0.000) 0.000 1.874 ( 0.000 -0.000 0.000) 0.000 1.899 ( -0.000 -0.000 0.000) 0.000 1.984 ( 0.000 -0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 -0.000 0.000) 0.000 2.070 ( 0.000 -0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 -0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 -0.000 0.000) 0.000 2.236 ( -0.000 0.000 0.000) 0.000 2.251 ( -0.000 -0.000 0.000) 0.000 2.271 ( -0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 -0.000 0.000) 0.000 2.385 ( -0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.461 ( -0.000 -0.000 0.000) 0.000 2.530 ( -0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.658 ( -0.000 -0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.913 ( -0.000 -0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 -0.000 0.000) 0.000 3.030 ( 0.000 -0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.116 ( -0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.195 ( -0.000 -0.000 0.000) 0.000 3.230 ( -0.000 -0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.354 ( -0.000 -0.000 0.000) 0.000 3.354 ( -0.000 -0.000 0.000) 0.000 3.378 ( -0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 -0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 -0.000 0.000) 0.000 3.578 ( -0.000 -0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 -0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.686 ( -0.000 -0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 -0.000 0.000) 0.000 3.766 ( -0.000 -0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 -0.000 0.000) 0.000 3.786 ( -0.000 0.000 0.000) 0.000 3.837 ( -0.000 0.000 0.000) 0.000 3.857 ( -0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.930 ( -0.000 -0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 4.001 ( 0.000 -0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 -0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.042 ( -0.000 -0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 -0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.259 ( -0.000 -0.000 0.000) 0.000 4.363 ( 0.000 0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.700 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 12.365 12.365 0.000) 17.487 0.622 ( 14.371 14.371 0.000) 20.324 0.956 ( 21.007 21.007 0.000) 29.709 1.274 ( 2.617 2.617 0.000) 3.701 1.281 ( 3.342 3.342 0.000) 4.727 1.383 ( 4.256 4.256 0.000) 6.018 1.388 ( 2.481 2.481 0.000) 3.509 1.488 ( -1.627 -1.627 0.000) 2.302 1.546 ( -2.484 -2.484 0.000) 3.513 1.600 ( -2.694 -2.694 0.000) 3.810 1.609 ( -1.153 -1.153 0.000) 1.630 1.642 ( -0.603 -0.603 0.000) 0.852 1.668 ( -1.180 -1.180 0.000) 1.668 1.743 ( -1.774 -1.774 0.000) 2.509 1.801 ( -2.001 -2.001 0.000) 2.829 1.854 ( 0.481 0.481 0.000) 0.680 1.910 ( 3.667 3.667 0.000) 5.186 1.939 ( 2.005 2.005 0.000) 2.835 1.981 ( -3.016 -3.016 0.000) 4.266 1.986 ( 2.516 2.516 0.000) 3.558 2.017 ( -1.537 -1.537 0.000) 2.173 2.071 ( 1.608 1.608 0.000) 2.274 2.099 ( 4.708 4.708 0.000) 6.658 2.127 ( 1.185 1.185 0.000) 1.675 2.130 ( 2.182 2.182 0.000) 3.086 2.174 ( 1.205 1.205 0.000) 1.705 2.188 ( 0.512 0.512 0.000) 0.724 2.197 ( 0.742 0.742 0.000) 1.049 2.225 ( -0.368 -0.368 0.000) 0.521 2.243 ( 2.725 2.725 0.000) 3.854 2.252 ( 1.676 1.676 0.000) 2.371 2.279 ( 1.645 1.645 0.000) 2.326 2.285 ( 1.407 1.407 0.000) 1.990 2.293 ( -0.145 -0.145 0.000) 0.205 2.339 ( -0.074 -0.074 0.000) 0.104 2.345 ( 1.584 1.584 0.000) 2.240 2.376 ( 0.505 0.505 0.000) 0.715 2.416 ( 0.911 0.911 0.000) 1.289 2.428 ( 1.738 1.738 0.000) 2.458 2.470 ( 1.673 1.673 0.000) 2.366 2.500 ( 0.696 0.696 0.000) 0.985 2.510 ( -1.811 -1.811 0.000) 2.561 2.516 ( 1.651 1.651 0.000) 2.335 2.552 ( -0.093 -0.093 0.000) 0.132 2.595 ( 1.287 1.287 0.000) 1.821 2.622 ( -0.659 -0.659 0.000) 0.933 2.628 ( -1.753 -1.753 0.000) 2.479 2.664 ( -1.113 -1.113 0.000) 1.575 2.738 ( 1.171 1.171 0.000) 1.656 2.758 ( -1.296 -1.296 0.000) 1.833 2.774 ( -3.765 -3.765 0.000) 5.324 2.792 ( -2.069 -2.069 0.000) 2.926 2.826 ( -1.750 -1.750 0.000) 2.476 2.883 ( -2.498 -2.498 0.000) 3.533 2.897 ( -3.511 -3.511 0.000) 4.966 2.917 ( -3.358 -3.358 0.000) 4.749 2.923 ( -1.058 -1.058 0.000) 1.496 2.951 ( -5.164 -5.164 0.000) 7.302 3.016 ( -1.457 -1.457 0.000) 2.060 3.030 ( -1.045 -1.045 0.000) 1.478 3.093 ( -2.419 -2.419 0.000) 3.421 3.100 ( -0.760 -0.760 0.000) 1.075 3.122 ( -3.197 -3.197 0.000) 4.521 3.136 ( 0.017 0.017 0.000) 0.024 3.162 ( -3.939 -3.939 0.000) 5.571 3.171 ( -2.945 -2.945 0.000) 4.165 3.201 ( -2.314 -2.314 0.000) 3.273 3.237 ( -1.253 -1.253 0.000) 1.772 3.248 ( -2.853 -2.853 0.000) 4.035 3.248 ( -2.836 -2.836 0.000) 4.010 3.266 ( -3.293 -3.293 0.000) 4.657 3.269 ( 0.489 0.489 0.000) 0.692 3.312 ( -2.535 -2.535 0.000) 3.584 3.353 ( -2.108 -2.108 0.000) 2.981 3.358 ( -1.618 -1.618 0.000) 2.288 3.370 ( -2.151 -2.151 0.000) 3.042 3.379 ( -2.191 -2.191 0.000) 3.098 3.426 ( 0.292 0.292 0.000) 0.414 3.470 ( -3.400 -3.400 0.000) 4.809 3.478 ( -1.974 -1.974 0.000) 2.792 3.523 ( -3.069 -3.069 0.000) 4.340 3.540 ( -1.889 -1.889 0.000) 2.672 3.552 ( -1.494 -1.494 0.000) 2.113 3.566 ( -3.071 -3.071 0.000) 4.343 3.575 ( -0.436 -0.436 0.000) 0.616 3.633 ( -1.422 -1.422 0.000) 2.011 3.671 ( 0.639 0.639 0.000) 0.904 3.701 ( 0.542 0.542 0.000) 0.766 3.733 ( 2.606 2.606 0.000) 3.686 3.736 ( 3.161 3.161 0.000) 4.470 3.742 ( -1.093 -1.093 0.000) 1.545 3.801 ( -1.729 -1.729 0.000) 2.446 3.810 ( 2.064 2.064 0.000) 2.920 3.862 ( 2.625 2.625 0.000) 3.712 3.876 ( 2.533 2.533 0.000) 3.582 3.884 ( 1.602 1.602 0.000) 2.265 3.910 ( 3.171 3.171 0.000) 4.485 3.917 ( 2.914 2.914 0.000) 4.121 3.938 ( 0.132 0.132 0.000) 0.187 3.940 ( 1.657 1.657 0.000) 2.344 3.974 ( 2.713 2.713 0.000) 3.837 3.997 ( 4.003 4.003 0.000) 5.662 4.015 ( 2.488 2.488 0.000) 3.518 4.036 ( 1.862 1.862 0.000) 2.633 4.080 ( 1.440 1.440 0.000) 2.036 4.101 ( 1.712 1.712 0.000) 2.422 4.117 ( 1.986 1.986 0.000) 2.809 4.150 ( 1.435 1.435 0.000) 2.029 4.163 ( 0.411 0.411 0.000) 0.582 4.178 ( 1.241 1.241 0.000) 1.755 4.179 ( 1.878 1.878 0.000) 2.656 4.209 ( -0.870 -0.870 0.000) 1.230 4.245 ( 1.076 1.076 0.000) 1.522 4.281 ( 1.336 1.336 0.000) 1.889 4.306 ( 1.927 1.927 0.000) 2.725 4.346 ( -0.598 -0.598 0.000) 0.845 4.365 ( -1.700 -1.700 0.000) 2.404 4.402 ( -0.383 -0.383 0.000) 0.541 4.608 ( -4.004 -4.004 0.000) 5.663 4.721 ( -4.655 -4.655 0.000) 6.583 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 11.001 11.001 0.000) 15.558 1.176 ( 10.413 10.413 0.000) 14.726 1.311 ( -0.645 -0.645 0.000) 0.912 1.327 ( -0.806 -0.806 0.000) 1.140 1.394 ( 1.534 1.534 0.000) 2.170 1.434 ( -1.396 -1.396 0.000) 1.975 1.444 ( -1.201 -1.201 0.000) 1.698 1.498 ( -1.235 -1.235 0.000) 1.746 1.517 ( -3.664 -3.664 0.000) 5.182 1.628 ( -0.615 -0.615 0.000) 0.869 1.649 ( 0.593 0.593 0.000) 0.839 1.668 ( 1.185 1.185 0.000) 1.675 1.727 ( 2.989 2.989 0.000) 4.226 1.727 ( 2.589 2.589 0.000) 3.661 1.783 ( 2.616 2.616 0.000) 3.699 1.838 ( 6.846 6.846 0.000) 9.682 1.905 ( -0.482 -0.482 0.000) 0.681 1.917 ( -0.863 -0.863 0.000) 1.220 2.018 ( 1.814 1.814 0.000) 2.565 2.071 ( 1.230 1.230 0.000) 1.739 2.130 ( 3.319 3.319 0.000) 4.694 2.134 ( -2.838 -2.838 0.000) 4.013 2.144 ( -1.318 -1.318 0.000) 1.864 2.145 ( -0.528 -0.528 0.000) 0.747 2.172 ( -2.061 -2.061 0.000) 2.914 2.195 ( 1.290 1.290 0.000) 1.824 2.212 ( -0.556 -0.556 0.000) 0.787 2.226 ( 0.801 0.801 0.000) 1.133 2.271 ( 3.172 3.172 0.000) 4.486 2.283 ( 0.644 0.644 0.000) 0.911 2.291 ( 0.622 0.622 0.000) 0.880 2.293 ( 2.787 2.787 0.000) 3.942 2.334 ( 0.179 0.179 0.000) 0.253 2.351 ( -0.769 -0.769 0.000) 1.088 2.356 ( 2.287 2.287 0.000) 3.234 2.382 ( -1.670 -1.670 0.000) 2.362 2.413 ( 1.119 1.119 0.000) 1.583 2.435 ( 0.022 0.022 0.000) 0.031 2.476 ( 1.971 1.971 0.000) 2.787 2.497 ( 2.274 2.274 0.000) 3.216 2.517 ( 0.358 0.358 0.000) 0.506 2.527 ( -1.056 -1.056 0.000) 1.493 2.536 ( -1.927 -1.927 0.000) 2.725 2.551 ( -1.606 -1.606 0.000) 2.272 2.559 ( 1.696 1.696 0.000) 2.398 2.561 ( -1.259 -1.259 0.000) 1.780 2.601 ( -1.358 -1.358 0.000) 1.921 2.649 ( 0.983 0.983 0.000) 1.390 2.674 ( -1.667 -1.667 0.000) 2.358 2.726 ( 0.862 0.862 0.000) 1.219 2.744 ( -1.812 -1.812 0.000) 2.562 2.751 ( -1.822 -1.822 0.000) 2.577 2.761 ( -1.766 -1.766 0.000) 2.497 2.799 ( 2.741 2.741 0.000) 3.876 2.802 ( -0.984 -0.984 0.000) 1.391 2.826 ( -1.568 -1.568 0.000) 2.218 2.836 ( -0.924 -0.924 0.000) 1.306 2.910 ( -0.835 -0.835 0.000) 1.180 2.921 ( -4.539 -4.539 0.000) 6.419 2.938 ( -2.958 -2.958 0.000) 4.184 2.988 ( -1.238 -1.238 0.000) 1.751 3.023 ( -3.747 -3.747 0.000) 5.299 3.029 ( -0.822 -0.822 0.000) 1.163 3.039 ( -0.090 -0.090 0.000) 0.127 3.053 ( -1.217 -1.217 0.000) 1.721 3.058 ( -1.957 -1.957 0.000) 2.768 3.097 ( -3.169 -3.169 0.000) 4.481 3.107 ( -0.969 -0.969 0.000) 1.370 3.144 ( -3.188 -3.188 0.000) 4.509 3.147 ( -0.805 -0.805 0.000) 1.139 3.189 ( 0.169 0.169 0.000) 0.239 3.224 ( -0.449 -0.449 0.000) 0.635 3.233 ( 0.066 0.066 0.000) 0.093 3.274 ( 0.389 0.389 0.000) 0.549 3.310 ( 1.512 1.512 0.000) 2.139 3.346 ( -2.033 -2.033 0.000) 2.875 3.346 ( -1.902 -1.902 0.000) 2.690 3.381 ( -0.807 -0.807 0.000) 1.141 3.381 ( 0.250 0.250 0.000) 0.354 3.447 ( -0.453 -0.453 0.000) 0.641 3.453 ( -0.197 -0.197 0.000) 0.279 3.468 ( -3.209 -3.209 0.000) 4.538 3.476 ( -1.043 -1.043 0.000) 1.475 3.493 ( -2.498 -2.498 0.000) 3.532 3.548 ( 2.463 2.463 0.000) 3.483 3.565 ( 0.241 0.241 0.000) 0.341 3.662 ( -3.225 -3.225 0.000) 4.560 3.677 ( -2.000 -2.000 0.000) 2.828 3.717 ( 0.921 0.921 0.000) 1.302 3.741 ( -0.143 -0.143 0.000) 0.202 3.776 ( 0.448 0.448 0.000) 0.633 3.820 ( -0.503 -0.503 0.000) 0.711 3.894 ( 2.549 2.549 0.000) 3.605 3.919 ( 1.198 1.198 0.000) 1.695 3.951 ( 1.205 1.205 0.000) 1.704 3.990 ( 1.247 1.247 0.000) 1.763 4.013 ( 3.269 3.269 0.000) 4.623 4.017 ( 1.209 1.209 0.000) 1.710 4.045 ( 0.896 0.896 0.000) 1.267 4.061 ( 1.825 1.825 0.000) 2.581 4.074 ( 2.342 2.342 0.000) 3.312 4.080 ( 1.645 1.645 0.000) 2.327 4.099 ( 0.332 0.332 0.000) 0.470 4.112 ( 0.006 0.006 0.000) 0.008 4.125 ( 0.438 0.438 0.000) 0.619 4.138 ( 1.052 1.052 0.000) 1.488 4.151 ( -0.943 -0.943 0.000) 1.334 4.164 ( 0.097 0.097 0.000) 0.137 4.188 ( -1.962 -1.962 0.000) 2.775 4.194 ( 1.079 1.079 0.000) 1.527 4.207 ( -0.983 -0.983 0.000) 1.390 4.213 ( 1.101 1.101 0.000) 1.557 4.292 ( 1.604 1.604 0.000) 2.269 4.296 ( 1.699 1.699 0.000) 2.402 4.339 ( 0.307 0.307 0.000) 0.434 4.368 ( 0.791 0.791 0.000) 1.118 4.392 ( 1.234 1.234 0.000) 1.746 4.395 ( -0.000 -0.000 0.000) 0.001 4.428 ( -3.431 -3.431 0.000) 4.853 4.504 ( -4.626 -4.626 0.000) 6.542 ======================= Grid point 5 (4/18) ======================= q-point: (-0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -0.000 -12.827 -6.938) 14.584 0.865 ( -0.000 -12.227 -11.497) 16.784 1.089 ( 0.000 4.717 6.351) 7.911 1.171 ( 0.000 2.951 5.873) 6.573 1.183 ( 0.000 6.400 7.930) 10.191 1.267 ( 0.000 -2.143 7.454) 7.756 1.444 ( -0.000 -2.191 -7.022) 7.356 1.470 ( -0.000 -9.976 -6.738) 12.038 1.577 ( -0.000 -4.070 -0.755) 4.140 1.599 ( -0.000 -2.739 -6.855) 7.382 1.658 ( -0.000 2.692 -3.870) 4.714 1.739 ( 0.000 1.892 0.656) 2.002 1.782 ( -0.000 -1.098 -1.374) 1.759 1.800 ( -0.000 0.396 -0.523) 0.655 1.837 ( 0.000 -1.608 1.387) 2.123 1.887 ( 0.000 0.157 0.922) 0.935 1.924 ( 0.000 -1.367 2.431) 2.789 1.959 ( -0.000 -3.681 -1.204) 3.873 1.960 ( 0.000 -2.136 1.485) 2.602 2.002 ( 0.000 -2.081 2.165) 3.003 2.035 ( 0.000 -0.646 2.464) 2.547 2.051 ( 0.000 -1.949 0.725) 2.079 2.073 ( -0.000 -0.873 -1.142) 1.437 2.083 ( 0.000 -1.738 1.486) 2.287 2.115 ( 0.000 1.809 1.755) 2.520 2.122 ( 0.000 -0.832 1.605) 1.808 2.149 ( 0.000 -1.675 3.488) 3.869 2.180 ( 0.000 0.870 5.936) 6.000 2.207 ( 0.000 -2.062 2.129) 2.964 2.240 ( -0.000 -0.054 -1.776) 1.777 2.245 ( 0.000 -2.260 2.075) 3.068 2.258 ( -0.000 -2.897 -0.347) 2.918 2.275 ( -0.000 1.320 -0.807) 1.547 2.320 ( 0.000 0.488 0.765) 0.907 2.327 ( 0.000 -1.674 1.331) 2.138 2.332 ( 0.000 3.820 1.255) 4.021 2.355 ( -0.000 1.872 -1.124) 2.183 2.394 ( 0.000 -0.900 0.677) 1.126 2.423 ( 0.000 1.681 1.135) 2.028 2.427 ( -0.000 0.471 -1.636) 1.703 2.455 ( -0.000 2.743 -2.867) 3.968 2.504 ( 0.000 1.870 0.587) 1.960 2.543 ( -0.000 -2.847 0.119) 2.850 2.549 ( 0.000 -1.771 0.931) 2.001 2.597 ( 0.000 -0.558 1.260) 1.378 2.616 ( -0.000 -1.160 -1.685) 2.046 2.643 ( 0.000 -0.331 1.717) 1.749 2.668 ( 0.000 3.654 0.152) 3.657 2.737 ( -0.000 0.936 -0.974) 1.351 2.741 ( 0.000 -0.626 0.622) 0.883 2.758 ( -0.000 -0.910 -1.036) 1.379 2.800 ( -0.000 -0.682 -1.872) 1.992 2.819 ( -0.000 6.144 -2.889) 6.789 2.846 ( 0.000 2.609 -0.209) 2.617 2.866 ( 0.000 3.955 -1.192) 4.131 2.899 ( -0.000 2.512 -0.885) 2.663 2.918 ( 0.000 3.740 0.092) 3.741 2.930 ( -0.000 1.640 -1.151) 2.003 2.937 ( 0.000 3.023 1.096) 3.215 2.973 ( -0.000 0.304 -0.946) 0.994 3.003 ( 0.000 1.830 -0.365) 1.866 3.048 ( -0.000 1.833 -0.659) 1.948 3.077 ( 0.000 1.522 -0.036) 1.522 3.096 ( 0.000 3.410 1.369) 3.674 3.117 ( 0.000 1.131 2.144) 2.424 3.159 ( -0.000 -0.050 -0.413) 0.416 3.186 ( -0.000 2.192 -3.050) 3.756 3.200 ( 0.000 1.967 0.686) 2.083 3.249 ( 0.000 -0.198 1.134) 1.151 3.252 ( -0.000 0.121 -1.361) 1.366 3.264 ( 0.000 0.238 -0.055) 0.244 3.286 ( 0.000 0.826 1.840) 2.016 3.322 ( -0.000 0.856 -1.409) 1.649 3.346 ( 0.000 0.559 0.386) 0.679 3.400 ( 0.000 -0.384 1.312) 1.367 3.426 ( 0.000 -1.449 1.697) 2.232 3.456 ( -0.000 -1.546 -1.666) 2.273 3.492 ( 0.000 0.379 0.925) 1.000 3.496 ( 0.000 0.239 1.947) 1.962 3.539 ( -0.000 -0.267 -0.619) 0.674 3.557 ( 0.000 0.227 0.370) 0.434 3.563 ( -0.000 0.952 -0.855) 1.279 3.575 ( 0.000 1.120 1.058) 1.541 3.602 ( -0.000 -1.048 -0.949) 1.414 3.617 ( -0.000 -1.467 -1.682) 2.233 3.630 ( 0.000 0.609 0.669) 0.905 3.650 ( 0.000 0.374 0.685) 0.780 3.673 ( 0.000 0.379 2.406) 2.436 3.693 ( -0.000 -2.155 -1.293) 2.513 3.712 ( 0.000 -1.373 0.734) 1.557 3.744 ( -0.000 -2.671 0.120) 2.673 3.781 ( 0.000 0.439 1.771) 1.825 3.796 ( 0.000 0.741 2.008) 2.140 3.804 ( -0.000 -1.402 0.136) 1.409 3.833 ( 0.000 -1.825 1.023) 2.092 3.869 ( 0.000 1.340 0.883) 1.605 3.881 ( 0.000 0.766 0.043) 0.767 3.889 ( -0.000 0.917 -1.324) 1.611 3.910 ( 0.000 -2.413 1.330) 2.755 3.933 ( -0.000 0.752 -0.671) 1.007 3.958 ( 0.000 -0.401 0.464) 0.613 3.976 ( -0.000 0.665 -1.633) 1.763 4.011 ( 0.000 0.660 0.196) 0.688 4.075 ( -0.000 -2.470 -0.590) 2.539 4.095 ( -0.000 -1.491 0.285) 1.518 4.117 ( -0.000 -3.173 0.101) 3.175 4.134 ( 0.000 -0.797 0.933) 1.227 4.158 ( 0.000 -0.096 0.789) 0.795 4.175 ( -0.000 -1.718 0.363) 1.756 4.188 ( -0.000 -1.436 -0.692) 1.594 4.208 ( 0.000 2.622 0.139) 2.625 4.224 ( -0.000 -1.204 -0.430) 1.278 4.237 ( -0.000 0.524 -0.961) 1.094 4.269 ( -0.000 -2.796 -1.302) 3.084 4.295 ( 0.000 1.223 0.949) 1.549 4.318 ( 0.000 1.401 1.474) 2.034 4.402 ( -0.000 -4.801 -0.223) 4.806 4.487 ( -0.000 -5.400 0.699) 5.445 4.537 ( 0.000 4.787 -0.131) 4.789 4.632 ( 0.000 6.259 1.806) 6.514 ======================= Grid point 6 (5/18) ======================= q-point: (-0.45 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 10.096 -10.096 -12.444) 18.940 0.701 ( 12.377 -12.377 -8.380) 19.407 1.098 ( 8.378 -8.378 3.422) 12.332 1.120 ( 5.931 -5.931 12.101) 14.724 1.147 ( 13.924 -13.924 -9.447) 21.840 1.387 ( -2.801 2.801 2.734) 4.813 1.429 ( -0.935 0.935 1.906) 2.320 1.501 ( -1.097 1.097 2.178) 2.674 1.506 ( -0.446 0.446 -0.335) 0.714 1.609 ( -3.549 3.549 -4.964) 7.058 1.683 ( 0.778 -0.778 -6.849) 6.937 1.686 ( 1.690 -1.690 -4.633) 5.213 1.715 ( -1.910 1.910 -5.055) 5.731 1.792 ( -0.926 0.926 -1.131) 1.730 1.796 ( -2.361 2.361 0.427) 3.366 1.883 ( 1.348 -1.348 -0.504) 1.971 1.904 ( 1.626 -1.626 2.310) 3.260 1.918 ( 1.140 -1.140 2.066) 2.620 1.948 ( -1.619 1.619 1.747) 2.880 1.974 ( 3.650 -3.650 8.917) 10.303 1.986 ( 1.699 -1.699 1.580) 2.876 2.032 ( 3.264 -3.264 4.399) 6.376 2.054 ( 2.750 -2.750 2.974) 4.896 2.086 ( 0.199 -0.199 4.783) 4.791 2.093 ( 2.903 -2.903 1.861) 4.507 2.126 ( 1.207 -1.207 4.143) 4.481 2.159 ( 1.625 -1.625 3.038) 3.809 2.177 ( 3.656 -3.656 1.319) 5.336 2.182 ( -0.063 0.063 1.491) 1.494 2.208 ( 0.943 -0.943 1.122) 1.743 2.228 ( 2.675 -2.675 4.687) 6.024 2.249 ( 2.525 -2.525 -0.580) 3.617 2.270 ( 1.251 -1.251 2.081) 2.732 2.301 ( 0.982 -0.982 1.611) 2.127 2.325 ( 0.968 -0.968 -2.644) 2.977 2.342 ( 0.140 -0.140 -1.922) 1.932 2.376 ( 1.372 -1.372 -2.283) 2.996 2.407 ( 1.085 -1.085 0.740) 1.703 2.433 ( 0.991 -0.991 3.218) 3.510 2.453 ( 0.787 -0.787 0.335) 1.162 2.476 ( 0.316 -0.316 -1.701) 1.758 2.504 ( 0.277 -0.277 -0.730) 0.829 2.542 ( 0.184 -0.184 -2.277) 2.292 2.579 ( -2.113 2.113 1.771) 3.474 2.590 ( -1.923 1.923 -0.175) 2.724 2.626 ( -2.108 2.108 0.658) 3.052 2.680 ( -1.064 1.064 -2.158) 2.630 2.716 ( 0.873 -0.873 0.852) 1.499 2.728 ( -1.523 1.523 0.042) 2.155 2.743 ( -3.370 3.370 -0.740) 4.823 2.793 ( -0.409 0.409 -0.130) 0.593 2.794 ( -0.691 0.691 -4.285) 4.395 2.858 ( -2.501 2.501 -1.355) 3.787 2.897 ( -3.575 3.575 0.193) 5.060 2.906 ( -1.581 1.581 -1.643) 2.775 2.915 ( -2.511 2.511 -0.045) 3.551 2.938 ( -4.065 4.065 0.766) 5.800 2.950 ( -2.240 2.240 -2.434) 3.996 3.012 ( -1.432 1.432 1.541) 2.544 3.031 ( -1.006 1.006 -1.701) 2.217 3.085 ( -2.325 2.325 0.690) 3.359 3.087 ( -2.102 2.102 0.593) 3.031 3.118 ( -3.433 3.433 0.537) 4.884 3.128 ( -1.914 1.914 1.265) 2.988 3.153 ( -2.983 2.983 0.771) 4.288 3.172 ( -2.535 2.535 -0.180) 3.589 3.207 ( -1.984 1.984 1.040) 2.993 3.209 ( -0.552 0.552 -0.513) 0.935 3.245 ( -1.728 1.728 -0.676) 2.535 3.265 ( -2.263 2.263 -0.271) 3.212 3.286 ( -0.699 0.699 0.515) 1.114 3.289 ( -2.054 2.054 -0.282) 2.919 3.309 ( -1.274 1.274 -1.169) 2.149 3.340 ( -0.982 0.982 -0.647) 1.532 3.368 ( -3.067 3.067 -1.593) 4.621 3.370 ( -2.045 2.045 -0.545) 2.942 3.410 ( -2.930 2.930 -2.616) 4.901 3.427 ( 0.412 -0.412 -0.261) 0.639 3.467 ( -0.860 0.860 1.182) 1.696 3.472 ( -2.438 2.438 0.606) 3.501 3.492 ( -2.474 2.474 1.524) 3.817 3.530 ( -4.127 4.127 1.406) 6.003 3.536 ( -2.601 2.601 2.511) 4.454 3.568 ( 0.091 -0.091 0.320) 0.345 3.578 ( -0.836 0.836 -1.464) 1.882 3.616 ( -0.386 0.386 2.803) 2.855 3.652 ( -2.643 2.643 1.831) 4.163 3.682 ( 0.942 -0.942 1.274) 1.844 3.715 ( 1.872 -1.872 1.507) 3.046 3.723 ( 0.879 -0.879 1.899) 2.269 3.749 ( 2.246 -2.246 -0.515) 3.217 3.766 ( -0.874 0.874 1.555) 1.986 3.807 ( 2.522 -2.522 1.009) 3.707 3.846 ( 2.253 -2.253 3.370) 4.638 3.852 ( 2.934 -2.934 0.552) 4.185 3.868 ( 2.340 -2.340 0.799) 3.404 3.885 ( 2.450 -2.450 0.913) 3.583 3.903 ( 2.645 -2.645 0.463) 3.769 3.956 ( 2.410 -2.410 -1.161) 3.600 3.957 ( 2.055 -2.055 -0.023) 2.907 3.991 ( 1.879 -1.879 -0.301) 2.674 3.992 ( 2.335 -2.335 -0.914) 3.427 4.012 ( 2.857 -2.857 -2.156) 4.580 4.072 ( 1.574 -1.574 0.394) 2.260 4.084 ( 1.163 -1.163 0.142) 1.651 4.095 ( 2.109 -2.109 1.008) 3.148 4.099 ( 1.626 -1.626 -0.251) 2.313 4.158 ( 1.627 -1.627 0.958) 2.492 4.162 ( 1.487 -1.487 -0.462) 2.153 4.174 ( 0.723 -0.723 -0.862) 1.337 4.186 ( 0.785 -0.785 -1.315) 1.721 4.216 ( -0.772 0.772 -0.211) 1.112 4.245 ( 1.101 -1.101 0.403) 1.608 4.273 ( 1.895 -1.895 0.688) 2.767 4.312 ( 1.133 -1.133 -0.158) 1.610 4.333 ( -0.267 0.267 0.998) 1.067 4.344 ( 0.024 -0.024 1.311) 1.312 4.369 ( 1.026 -1.026 2.797) 3.151 4.600 ( -3.826 3.826 0.286) 5.418 4.697 ( -4.207 4.207 3.361) 6.833 ======================= Grid point 8 (6/18) ======================= q-point: ( 0.55 -0.05 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -11.586 8.626 7.652) 16.346 0.963 ( -11.099 10.345 7.222) 16.803 1.171 ( 6.145 6.394 -5.409) 10.387 1.225 ( 4.304 4.694 -5.232) 8.242 1.252 ( -1.319 5.699 -6.600) 8.819 1.314 ( 1.699 4.647 -6.615) 8.261 1.465 ( 2.849 -0.110 2.617) 3.870 1.517 ( -6.848 -0.431 1.922) 7.126 1.560 ( -7.555 4.699 5.140) 10.275 1.599 ( -2.813 -0.860 4.854) 5.676 1.672 ( 0.263 -2.827 0.477) 2.879 1.710 ( 0.817 -1.133 2.473) 2.840 1.749 ( 0.311 -2.993 1.218) 3.246 1.777 ( -3.696 -0.083 4.769) 6.034 1.814 ( -4.287 -1.684 3.107) 5.556 1.860 ( 0.630 0.809 -2.615) 2.809 1.896 ( 2.592 -1.572 -3.202) 4.409 1.940 ( 0.305 -1.609 0.589) 1.741 1.968 ( -1.370 -0.160 -2.097) 2.510 2.010 ( 0.418 1.716 0.307) 1.793 2.054 ( -3.139 2.735 -0.933) 4.266 2.091 ( -1.398 2.083 -2.149) 3.303 2.101 ( -1.447 1.969 -2.007) 3.162 2.112 ( -1.421 1.508 -2.081) 2.937 2.146 ( -2.187 2.513 -0.693) 3.402 2.165 ( -1.566 1.590 -2.263) 3.179 2.176 ( -0.823 2.567 -2.951) 3.997 2.203 ( -0.910 -0.071 -1.202) 1.509 2.220 ( -1.236 2.924 -2.022) 3.764 2.246 ( -0.407 1.879 0.661) 2.033 2.274 ( -1.585 1.421 -1.306) 2.498 2.289 ( -1.333 2.383 0.181) 2.737 2.295 ( -0.525 -0.572 -0.868) 1.165 2.315 ( 0.652 1.415 -0.058) 1.559 2.339 ( 2.848 1.607 -0.316) 3.285 2.357 ( 1.228 2.475 -2.157) 3.505 2.383 ( -0.929 2.225 -0.202) 2.420 2.402 ( 1.528 0.384 0.357) 1.616 2.413 ( -0.482 0.317 1.211) 1.342 2.445 ( 2.510 1.219 0.456) 2.827 2.459 ( 3.472 1.132 0.276) 3.662 2.496 ( 1.482 -0.261 -1.269) 1.969 2.543 ( -2.987 -0.372 0.371) 3.033 2.549 ( -2.131 0.268 -0.975) 2.359 2.591 ( -0.647 -1.807 0.934) 2.135 2.608 ( -0.916 -0.132 -0.911) 1.298 2.638 ( -1.299 -0.912 -1.610) 2.261 2.678 ( 3.442 -0.164 -0.800) 3.538 2.709 ( 1.387 -0.430 2.449) 2.847 2.723 ( -0.305 -1.122 1.582) 1.963 2.774 ( 0.287 0.613 0.024) 0.678 2.786 ( 4.434 -2.180 0.127) 4.942 2.807 ( -2.103 -0.051 1.289) 2.467 2.825 ( 3.175 -2.670 1.387) 4.374 2.841 ( 0.867 -3.301 2.755) 4.386 2.885 ( 0.838 -1.520 0.399) 1.781 2.912 ( 2.212 -2.143 -0.870) 3.200 2.926 ( 1.715 0.270 0.125) 1.741 2.932 ( 2.926 -0.790 0.098) 3.033 2.970 ( 3.133 0.110 0.645) 3.201 2.990 ( 3.378 -0.394 -1.071) 3.566 3.026 ( 2.854 -1.091 1.097) 3.246 3.057 ( 0.567 -2.096 0.300) 2.191 3.088 ( 0.592 -1.083 -1.784) 2.169 3.106 ( 1.309 -3.697 -2.304) 4.548 3.136 ( 0.437 -3.285 0.748) 3.397 3.166 ( 2.694 -1.189 0.027) 2.944 3.180 ( 1.045 -1.074 0.314) 1.531 3.197 ( 2.000 -3.081 0.968) 3.799 3.216 ( 1.485 -2.246 0.578) 2.754 3.265 ( 0.022 -1.831 1.237) 2.209 3.277 ( 0.916 -1.958 0.100) 2.164 3.296 ( -1.166 -5.111 -0.967) 5.331 3.310 ( 0.793 -1.860 -0.029) 2.022 3.343 ( -0.981 -3.651 1.229) 3.975 3.379 ( -0.034 -3.664 0.643) 3.720 3.387 ( -0.069 -3.890 2.278) 4.508 3.416 ( 1.543 -3.950 -1.043) 4.367 3.429 ( 1.484 -1.593 -1.914) 2.899 3.448 ( 0.781 -4.157 -0.665) 4.281 3.482 ( -0.589 -3.890 -0.286) 3.944 3.496 ( 0.032 -4.857 -1.002) 4.959 3.536 ( -1.385 -3.111 0.294) 3.418 3.548 ( 1.110 -1.330 1.038) 2.020 3.579 ( -0.301 -1.457 1.578) 2.168 3.600 ( 0.670 -1.560 -3.814) 4.175 3.638 ( -1.219 -2.215 1.579) 2.981 3.670 ( 1.415 0.532 -1.733) 2.300 3.693 ( 1.963 -1.427 -3.180) 4.000 3.748 ( -1.187 0.696 -0.606) 1.503 3.788 ( -1.224 0.827 -0.609) 1.598 3.798 ( -1.221 1.265 0.881) 1.966 3.845 ( -1.864 3.935 0.766) 4.421 3.865 ( -0.977 4.944 -0.963) 5.131 3.880 ( -0.223 3.506 -0.350) 3.530 3.908 ( -0.723 4.621 -0.483) 4.702 3.935 ( 0.186 4.418 -0.484) 4.448 3.958 ( -1.591 3.115 -1.213) 3.702 3.990 ( -0.907 4.409 0.909) 4.592 3.994 ( -1.137 4.573 0.473) 4.736 4.010 ( -1.451 2.510 0.390) 2.926 4.039 ( -0.737 2.482 -0.366) 2.615 4.053 ( 0.066 3.689 0.224) 3.697 4.076 ( -0.277 1.249 0.153) 1.288 4.114 ( -1.710 0.925 -0.388) 1.983 4.127 ( -1.637 1.483 -0.068) 2.210 4.150 ( -1.223 0.465 -0.540) 1.416 4.162 ( -0.473 0.483 -0.820) 1.062 4.179 ( 0.211 0.304 0.335) 0.499 4.187 ( -0.118 0.021 0.309) 0.332 4.203 ( 1.196 0.113 -0.020) 1.202 4.224 ( -1.245 -0.229 0.527) 1.371 4.255 ( -0.328 1.589 0.409) 1.673 4.291 ( -1.169 1.716 0.903) 2.264 4.313 ( 0.375 0.792 -0.436) 0.979 4.320 ( 1.328 1.514 -0.982) 2.241 4.379 ( -3.577 -1.573 -0.037) 3.908 4.452 ( -4.261 -2.920 -0.357) 5.178 4.504 ( 3.718 -2.914 0.210) 4.729 4.588 ( 5.644 -3.813 -1.695) 7.020 ======================= Grid point 10 (7/18) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 0.000 16.983 0.000) 16.983 0.376 ( 0.000 17.604 0.000) 17.604 0.731 ( 0.000 33.573 0.000) 33.573 1.230 ( 0.000 3.311 0.000) 3.311 1.238 ( 0.000 1.953 0.000) 1.953 1.309 ( 0.000 1.089 0.000) 1.089 1.367 ( 0.000 8.313 0.000) 8.313 1.498 ( -0.000 -8.530 -0.000) 8.530 1.536 ( -0.000 -8.662 -0.000) 8.662 1.602 ( -0.000 -5.440 -0.000) 5.440 1.636 ( -0.000 -3.300 -0.000) 3.300 1.691 ( 0.000 0.100 0.000) 0.100 1.762 ( 0.000 3.608 0.000) 3.608 1.765 ( -0.000 -0.097 -0.000) 0.097 1.821 ( 0.000 0.968 0.000) 0.968 1.855 ( 0.000 7.123 0.000) 7.123 1.869 ( 0.000 4.163 0.000) 4.163 1.888 ( 0.000 1.796 0.000) 1.796 1.955 ( 0.000 1.488 0.000) 1.488 2.015 ( -0.000 -0.287 -0.000) 0.287 2.017 ( -0.000 -1.169 -0.000) 1.169 2.035 ( 0.000 0.275 0.000) 0.275 2.065 ( 0.000 0.189 0.000) 0.189 2.112 ( 0.000 1.193 0.000) 1.193 2.117 ( 0.000 0.938 0.000) 0.938 2.150 ( 0.000 4.574 0.000) 4.574 2.173 ( 0.000 2.001 0.000) 2.001 2.193 ( -0.000 -0.416 -0.000) 0.416 2.194 ( -0.000 -3.751 -0.000) 3.751 2.225 ( -0.000 -0.075 -0.000) 0.075 2.235 ( 0.000 2.315 0.000) 2.315 2.264 ( 0.000 0.944 0.000) 0.944 2.282 ( 0.000 0.842 0.000) 0.842 2.303 ( -0.000 -0.752 -0.000) 0.752 2.312 ( 0.000 3.173 0.000) 3.173 2.334 ( 0.000 3.455 0.000) 3.455 2.376 ( 0.000 2.254 0.000) 2.254 2.406 ( 0.000 1.113 0.000) 1.113 2.409 ( 0.000 1.003 0.000) 1.003 2.434 ( 0.000 6.183 0.000) 6.183 2.487 ( 0.000 1.024 0.000) 1.024 2.499 ( -0.000 -2.298 -0.000) 2.298 2.522 ( -0.000 -3.188 -0.000) 3.188 2.555 ( 0.000 0.542 0.000) 0.542 2.587 ( 0.000 0.602 0.000) 0.602 2.621 ( -0.000 -2.238 -0.000) 2.238 2.650 ( -0.000 -0.940 -0.000) 0.940 2.681 ( 0.000 1.827 0.000) 1.827 2.740 ( -0.000 -2.271 -0.000) 2.271 2.755 ( 0.000 0.540 0.000) 0.540 2.799 ( -0.000 -5.084 -0.000) 5.084 2.831 ( -0.000 -6.962 -0.000) 6.962 2.881 ( 0.000 0.661 0.000) 0.661 2.885 ( -0.000 -2.508 -0.000) 2.508 2.907 ( -0.000 -3.873 -0.000) 3.873 2.953 ( -0.000 -5.101 -0.000) 5.101 2.989 ( -0.000 -2.301 -0.000) 2.301 3.014 ( -0.000 -2.790 -0.000) 2.790 3.032 ( -0.000 -7.846 -0.000) 7.846 3.046 ( -0.000 -4.335 -0.000) 4.335 3.069 ( -0.000 -4.297 -0.000) 4.297 3.123 ( 0.000 0.428 0.000) 0.428 3.145 ( -0.000 -1.146 -0.000) 1.146 3.152 ( -0.000 -5.377 -0.000) 5.377 3.178 ( 0.000 0.500 0.000) 0.500 3.196 ( -0.000 -2.832 -0.000) 2.832 3.201 ( -0.000 -3.088 -0.000) 3.088 3.236 ( -0.000 -1.045 -0.000) 1.045 3.266 ( -0.000 -2.995 -0.000) 2.995 3.286 ( -0.000 -2.836 -0.000) 2.836 3.313 ( -0.000 -2.397 -0.000) 2.397 3.321 ( 0.000 0.306 0.000) 0.306 3.336 ( -0.000 -0.516 -0.000) 0.516 3.363 ( 0.000 2.820 0.000) 2.820 3.387 ( -0.000 -4.146 -0.000) 4.146 3.409 ( -0.000 -2.237 -0.000) 2.237 3.433 ( -0.000 -1.012 -0.000) 1.012 3.487 ( 0.000 0.641 0.000) 0.641 3.530 ( 0.000 1.333 0.000) 1.333 3.537 ( 0.000 1.823 0.000) 1.823 3.568 ( -0.000 -2.080 -0.000) 2.080 3.576 ( -0.000 -1.934 -0.000) 1.934 3.590 ( 0.000 0.101 0.000) 0.101 3.604 ( -0.000 -0.720 -0.000) 0.720 3.611 ( 0.000 0.071 0.000) 0.071 3.641 ( 0.000 0.344 0.000) 0.344 3.643 ( 0.000 0.007 0.000) 0.007 3.664 ( 0.000 2.195 0.000) 2.195 3.677 ( -0.000 -0.632 -0.000) 0.632 3.717 ( -0.000 -0.467 -0.000) 0.467 3.743 ( 0.000 1.773 0.000) 1.773 3.766 ( -0.000 -2.142 -0.000) 2.142 3.796 ( 0.000 2.275 0.000) 2.275 3.829 ( 0.000 3.058 0.000) 3.058 3.852 ( 0.000 2.817 0.000) 2.817 3.867 ( 0.000 1.295 0.000) 1.295 3.874 ( -0.000 -0.277 -0.000) 0.277 3.890 ( -0.000 -1.538 -0.000) 1.538 3.896 ( 0.000 1.476 0.000) 1.476 3.913 ( 0.000 1.364 0.000) 1.364 3.969 ( 0.000 3.999 0.000) 3.999 3.971 ( 0.000 1.445 0.000) 1.445 3.975 ( -0.000 -0.229 -0.000) 0.229 4.021 ( -0.000 -0.272 -0.000) 0.272 4.030 ( 0.000 2.832 0.000) 2.832 4.040 ( 0.000 0.784 0.000) 0.784 4.122 ( 0.000 5.942 0.000) 5.942 4.126 ( 0.000 0.541 0.000) 0.541 4.134 ( 0.000 1.580 0.000) 1.580 4.147 ( 0.000 1.977 0.000) 1.977 4.174 ( 0.000 1.090 0.000) 1.090 4.229 ( -0.000 -0.904 -0.000) 0.904 4.234 ( 0.000 0.811 0.000) 0.811 4.262 ( 0.000 3.623 0.000) 3.623 4.269 ( 0.000 0.013 0.000) 0.013 4.355 ( -0.000 -0.338 -0.000) 0.338 4.389 ( -0.000 -2.368 -0.000) 2.368 4.418 ( 0.000 1.334 0.000) 1.334 4.653 ( -0.000 -4.293 -0.000) 4.293 4.776 ( -0.000 -4.765 -0.000) 4.765 ======================= Grid point 11 (8/18) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 7.941 14.200 0.000) 16.269 0.899 ( 14.158 12.715 -0.000) 19.030 1.241 ( 5.541 -7.040 -0.000) 8.960 1.276 ( 4.294 -4.413 -0.000) 6.157 1.309 ( 3.581 -4.100 -0.000) 5.444 1.365 ( 3.191 -9.267 -0.000) 9.800 1.448 ( 3.534 8.747 0.000) 9.434 1.494 ( 4.336 8.428 0.000) 9.478 1.526 ( 3.446 6.447 0.000) 7.310 1.588 ( 0.280 3.299 0.000) 3.311 1.643 ( 0.563 3.610 0.000) 3.654 1.685 ( -1.476 3.660 0.000) 3.946 1.696 ( -2.980 -2.633 0.000) 3.977 1.746 ( -3.732 1.911 0.000) 4.192 1.778 ( -4.956 5.375 0.000) 7.311 1.880 ( -3.296 -3.724 -0.000) 4.974 1.928 ( -1.256 -0.283 0.000) 1.288 1.946 ( -1.210 2.131 0.000) 2.451 1.974 ( 1.741 0.189 -0.000) 1.751 2.005 ( 1.142 1.644 0.000) 2.001 2.051 ( 2.360 2.231 -0.000) 3.247 2.097 ( 2.763 0.241 -0.000) 2.773 2.130 ( 4.392 0.085 -0.000) 4.393 2.150 ( 2.674 -1.881 -0.000) 3.270 2.172 ( 1.432 -1.277 -0.000) 1.918 2.187 ( 1.960 -0.022 -0.000) 1.960 2.202 ( 1.411 1.353 -0.000) 1.955 2.222 ( -1.652 -1.735 -0.000) 2.396 2.232 ( 0.354 0.419 0.000) 0.548 2.237 ( 1.559 0.990 -0.000) 1.847 2.274 ( 1.091 1.065 -0.000) 1.525 2.282 ( 0.952 -0.103 -0.000) 0.958 2.311 ( 1.823 -0.324 -0.000) 1.852 2.325 ( 1.600 -0.235 -0.000) 1.617 2.335 ( -0.299 -0.450 -0.000) 0.540 2.372 ( 2.166 -8.776 -0.000) 9.039 2.388 ( 0.575 -0.818 -0.000) 1.000 2.394 ( 2.999 0.594 -0.000) 3.057 2.433 ( -0.190 1.484 0.000) 1.496 2.452 ( 2.344 -4.327 -0.000) 4.921 2.459 ( 0.850 1.766 0.000) 1.960 2.509 ( 1.015 0.723 -0.000) 1.246 2.535 ( -0.428 -0.811 -0.000) 0.918 2.540 ( 0.671 -1.008 -0.000) 1.211 2.596 ( -0.655 3.596 0.000) 3.656 2.622 ( -0.368 -1.710 -0.000) 1.749 2.647 ( -2.404 -2.751 -0.000) 3.653 2.674 ( -1.959 2.662 0.000) 3.305 2.700 ( -0.388 2.816 0.000) 2.842 2.707 ( 0.155 -1.928 -0.000) 1.934 2.753 ( 0.471 -0.960 -0.000) 1.069 2.786 ( 1.323 -1.193 -0.000) 1.782 2.800 ( -3.160 -1.245 0.000) 3.396 2.811 ( -1.336 1.424 0.000) 1.953 2.828 ( -2.848 -2.351 0.000) 3.693 2.859 ( -2.206 2.052 0.000) 3.012 2.909 ( -1.195 -0.364 0.000) 1.250 2.930 ( -0.422 0.392 0.000) 0.576 2.941 ( 0.112 -5.164 -0.000) 5.165 2.972 ( -0.854 -6.166 -0.000) 6.225 3.005 ( 0.363 -1.942 -0.000) 1.976 3.022 ( 1.937 -2.279 -0.000) 2.991 3.058 ( -3.028 -0.627 0.000) 3.092 3.084 ( -0.308 -2.826 -0.000) 2.843 3.118 ( -3.281 -1.511 0.000) 3.612 3.141 ( -0.164 -3.933 -0.000) 3.937 3.149 ( -4.878 -1.338 0.000) 5.058 3.170 ( -0.878 0.446 0.000) 0.985 3.200 ( -4.793 -1.653 0.000) 5.070 3.227 ( -4.717 -1.489 0.000) 4.947 3.250 ( -1.232 0.806 0.000) 1.472 3.260 ( -4.971 0.258 0.000) 4.977 3.304 ( -3.582 1.034 0.000) 3.728 3.326 ( -4.308 0.149 0.000) 4.311 3.343 ( -1.723 0.244 0.000) 1.740 3.350 ( -5.737 -0.356 0.000) 5.748 3.375 ( -1.364 0.710 0.000) 1.538 3.424 ( -6.739 -1.267 0.000) 6.857 3.432 ( -2.483 -2.738 -0.000) 3.697 3.459 ( -0.106 -0.130 -0.000) 0.167 3.491 ( -2.400 0.572 0.000) 2.467 3.509 ( -3.982 -0.137 0.000) 3.985 3.525 ( -4.008 -0.786 0.000) 4.085 3.539 ( -2.376 -0.010 0.000) 2.376 3.583 ( -1.152 0.661 0.000) 1.328 3.592 ( -4.784 -1.180 0.000) 4.927 3.657 ( 2.089 -1.299 -0.000) 2.460 3.699 ( 0.211 -2.114 -0.000) 2.125 3.718 ( -0.633 -2.224 -0.000) 2.312 3.754 ( 2.009 -1.126 -0.000) 2.303 3.770 ( -2.573 1.815 0.000) 3.149 3.821 ( 1.643 3.490 0.000) 3.857 3.835 ( 2.521 1.082 -0.000) 2.743 3.874 ( 2.970 -0.868 -0.000) 3.094 3.889 ( 4.457 0.033 -0.000) 4.457 3.914 ( 4.582 0.168 -0.000) 4.586 3.936 ( 3.249 -0.618 -0.000) 3.308 3.962 ( 4.056 -0.339 -0.000) 4.071 3.973 ( 5.789 0.933 -0.000) 5.864 3.992 ( 4.137 2.841 -0.000) 5.018 4.005 ( 3.459 1.993 -0.000) 3.992 4.045 ( 2.751 1.198 -0.000) 3.000 4.053 ( 2.627 -0.201 -0.000) 2.635 4.087 ( 1.983 0.675 -0.000) 2.095 4.121 ( 2.591 -0.001 -0.000) 2.591 4.127 ( 0.713 4.077 0.000) 4.139 4.149 ( -0.514 0.132 0.000) 0.531 4.152 ( 0.776 0.004 -0.000) 0.776 4.174 ( -0.496 0.568 0.000) 0.754 4.196 ( 0.610 0.563 -0.000) 0.830 4.206 ( 0.408 -1.990 -0.000) 2.031 4.217 ( -0.512 1.527 0.000) 1.610 4.253 ( 1.941 -0.085 -0.000) 1.943 4.284 ( 1.017 1.352 0.000) 1.692 4.316 ( 0.906 -0.614 -0.000) 1.094 4.330 ( 0.954 -1.642 -0.000) 1.898 4.381 ( -1.311 3.570 0.000) 3.803 4.455 ( -3.123 3.972 0.000) 5.052 4.505 ( -3.049 -4.550 -0.000) 5.477 4.599 ( -3.891 -6.417 -0.000) 7.505 ======================= Grid point 12 (9/18) ======================= q-point: ( 0.10 0.90 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 4.386 -5.979 0.000) 7.415 1.208 ( 5.979 -4.386 0.000) 7.415 1.253 ( -2.042 -6.459 0.000) 6.774 1.253 ( 6.459 2.042 0.000) 6.774 1.319 ( 2.358 -8.325 0.000) 8.652 1.319 ( 8.325 -2.358 0.000) 8.652 1.455 ( -7.499 -9.487 0.000) 12.093 1.455 ( 9.487 7.499 0.000) 12.093 1.575 ( -3.873 2.266 0.000) 4.487 1.575 ( -2.266 3.873 0.000) 4.487 1.685 ( -3.408 3.235 0.000) 4.699 1.685 ( -3.235 3.408 0.000) 4.699 1.795 ( -2.265 1.396 0.000) 2.660 1.795 ( -1.396 2.265 0.000) 2.660 1.871 ( 1.084 -1.503 0.000) 1.853 1.871 ( 1.503 -1.084 0.000) 1.853 1.939 ( 2.109 -2.943 0.000) 3.621 1.939 ( 2.943 -2.109 0.000) 3.621 1.986 ( -1.409 -1.018 0.000) 1.738 1.986 ( 1.018 1.409 0.000) 1.738 2.085 ( 3.240 -3.875 0.000) 5.051 2.085 ( 3.875 -3.240 0.000) 5.051 2.137 ( -0.331 -2.857 0.000) 2.876 2.137 ( 2.857 0.331 0.000) 2.876 2.180 ( 1.256 -2.489 0.000) 2.788 2.180 ( 2.489 -1.256 0.000) 2.788 2.227 ( 1.547 -1.662 0.000) 2.271 2.227 ( 1.662 -1.547 0.000) 2.271 2.257 ( 1.999 -2.531 0.000) 3.226 2.257 ( 2.531 -1.999 0.000) 3.226 2.302 ( -0.063 -0.100 0.000) 0.118 2.302 ( 0.100 0.063 0.000) 0.118 2.326 ( 0.872 -2.255 -0.000) 2.418 2.326 ( 2.255 -0.872 -0.000) 2.418 2.371 ( -0.507 -1.813 -0.000) 1.883 2.371 ( 1.813 0.507 -0.000) 1.883 2.425 ( -1.526 -3.028 -0.000) 3.390 2.425 ( 3.028 1.526 -0.000) 3.390 2.458 ( -0.589 -1.869 0.000) 1.959 2.458 ( 1.869 0.589 0.000) 1.959 2.492 ( -2.126 -2.235 0.000) 3.085 2.492 ( 2.235 2.126 0.000) 3.085 2.524 ( -0.333 -3.507 -0.000) 3.523 2.524 ( 3.507 0.333 -0.000) 3.523 2.585 ( -1.358 -0.681 0.000) 1.519 2.585 ( 0.681 1.358 0.000) 1.519 2.627 ( -2.851 -0.617 0.000) 2.917 2.627 ( 0.617 2.851 0.000) 2.917 2.725 ( -1.554 1.498 0.000) 2.158 2.725 ( -1.498 1.554 0.000) 2.158 2.751 ( -2.745 -1.792 0.000) 3.278 2.751 ( 1.792 2.745 0.000) 3.278 2.794 ( -4.007 -0.060 0.000) 4.008 2.794 ( 0.060 4.007 0.000) 4.008 2.815 ( -2.914 2.374 0.000) 3.759 2.815 ( -2.374 2.914 0.000) 3.759 2.888 ( -3.493 1.208 0.000) 3.696 2.888 ( -1.208 3.493 0.000) 3.696 2.915 ( -3.536 -0.762 0.000) 3.617 2.915 ( 0.762 3.536 0.000) 3.617 2.986 ( 0.006 -1.286 0.000) 1.286 2.986 ( 1.286 -0.006 0.000) 1.286 3.027 ( -3.299 0.712 0.000) 3.375 3.027 ( -0.712 3.299 0.000) 3.375 3.074 ( -4.642 -0.699 0.000) 4.695 3.074 ( 0.699 4.642 0.000) 4.695 3.089 ( -1.828 0.561 0.000) 1.912 3.089 ( -0.561 1.828 0.000) 1.912 3.158 ( -5.682 1.543 0.000) 5.888 3.158 ( -1.543 5.682 0.000) 5.888 3.245 ( -2.397 2.190 0.000) 3.247 3.245 ( -2.190 2.397 0.000) 3.247 3.280 ( -3.464 0.315 0.000) 3.478 3.280 ( -0.315 3.464 0.000) 3.478 3.307 ( 0.772 -1.414 0.000) 1.611 3.307 ( 1.414 -0.772 0.000) 1.611 3.353 ( -0.238 -0.401 0.000) 0.466 3.353 ( 0.401 0.238 0.000) 0.466 3.390 ( -3.150 -2.729 0.000) 4.168 3.390 ( 2.729 3.150 0.000) 4.168 3.466 ( -1.011 0.238 0.000) 1.038 3.466 ( -0.238 1.011 0.000) 1.038 3.483 ( -1.659 1.502 0.000) 2.238 3.483 ( -1.502 1.659 0.000) 2.238 3.589 ( -1.076 -1.125 0.000) 1.557 3.589 ( 1.125 1.076 0.000) 1.557 3.621 ( -1.729 -2.015 0.000) 2.656 3.621 ( 2.015 1.729 0.000) 2.656 3.719 ( 0.457 -1.826 0.000) 1.882 3.719 ( 1.826 -0.457 0.000) 1.882 3.800 ( -1.115 -0.811 0.000) 1.379 3.800 ( 0.811 1.115 0.000) 1.379 3.920 ( 0.889 -1.764 -0.000) 1.976 3.920 ( 1.764 -0.889 -0.000) 1.976 3.968 ( -0.214 -2.375 0.000) 2.385 3.968 ( 2.375 0.214 0.000) 2.385 4.003 ( 2.984 -3.120 0.000) 4.317 4.003 ( 3.120 -2.984 0.000) 4.317 4.051 ( 1.695 -1.793 0.000) 2.468 4.051 ( 1.793 -1.695 0.000) 2.468 4.078 ( 0.030 -1.987 -0.000) 1.988 4.078 ( 1.987 -0.030 -0.000) 1.988 4.110 ( -0.802 -2.822 -0.000) 2.934 4.110 ( 2.822 0.802 -0.000) 2.934 4.135 ( 0.154 -1.609 0.000) 1.616 4.135 ( 1.609 -0.154 0.000) 1.616 4.155 ( -0.497 0.223 0.000) 0.545 4.155 ( -0.223 0.497 0.000) 0.545 4.170 ( -0.775 0.263 0.000) 0.818 4.170 ( -0.263 0.775 0.000) 0.818 4.225 ( -0.512 -0.817 0.000) 0.964 4.225 ( 0.817 0.512 0.000) 0.964 4.318 ( -0.030 -0.602 0.000) 0.603 4.318 ( 0.602 0.030 0.000) 0.603 4.329 ( 0.929 -1.657 0.000) 1.900 4.329 ( 1.657 -0.929 0.000) 1.900 4.394 ( -1.568 -2.943 -0.000) 3.335 4.394 ( 2.943 1.568 -0.000) 3.335 4.461 ( -3.247 3.033 0.000) 4.444 4.461 ( -3.033 3.247 0.000) 4.444 ======================= Grid point 16 (10/18) ======================= q-point: (-0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( -0.000 -12.160 -12.716) 17.594 0.580 ( -0.000 -14.282 -14.744) 20.527 0.955 ( -0.000 -22.405 -23.949) 32.796 1.013 ( 0.000 -4.741 14.572) 15.324 1.073 ( 0.000 -8.808 13.347) 15.992 1.367 ( 0.000 8.002 1.745) 8.190 1.435 ( 0.000 9.489 3.714) 10.190 1.477 ( -0.000 -3.532 -2.335) 4.234 1.564 ( -0.000 -0.046 -5.882) 5.882 1.628 ( -0.000 7.994 -6.100) 10.055 1.695 ( -0.000 -1.636 -1.818) 2.445 1.723 ( -0.000 -1.124 -3.863) 4.024 1.742 ( -0.000 -3.328 0.654) 3.392 1.789 ( -0.000 0.700 -2.435) 2.534 1.839 ( -0.000 -2.326 -0.194) 2.334 1.870 ( 0.000 -3.299 2.914) 4.402 1.879 ( -0.000 -1.681 -0.469) 1.745 1.901 ( 0.000 -0.546 2.900) 2.951 1.915 ( 0.000 -0.044 2.052) 2.053 1.949 ( 0.000 -0.021 9.229) 9.229 1.972 ( 0.000 -2.836 8.723) 9.173 2.000 ( 0.000 -2.966 1.550) 3.347 2.018 ( 0.000 -2.223 1.754) 2.831 2.070 ( 0.000 -2.469 1.016) 2.669 2.077 ( 0.000 -1.957 4.437) 4.850 2.121 ( 0.000 -3.944 2.836) 4.858 2.136 ( 0.000 0.602 2.152) 2.234 2.139 ( 0.000 -2.854 3.702) 4.674 2.175 ( 0.000 -0.352 3.116) 3.135 2.187 ( 0.000 -0.135 2.024) 2.029 2.201 ( 0.000 -2.361 3.170) 3.953 2.216 ( 0.000 -1.968 0.868) 2.151 2.264 ( 0.000 -0.099 2.526) 2.527 2.287 ( 0.000 -2.497 2.272) 3.376 2.301 ( -0.000 -1.368 -1.866) 2.313 2.330 ( -0.000 0.374 -2.400) 2.429 2.384 ( -0.000 -0.018 -2.566) 2.566 2.399 ( -0.000 -4.208 -0.769) 4.277 2.422 ( 0.000 -0.605 3.898) 3.944 2.434 ( -0.000 -1.675 -2.892) 3.342 2.469 ( 0.000 -0.230 0.559) 0.605 2.501 ( -0.000 -1.533 -2.838) 3.225 2.538 ( -0.000 1.129 -2.573) 2.810 2.592 ( 0.000 4.735 1.207) 4.886 2.620 ( 0.000 2.163 1.088) 2.421 2.651 ( 0.000 3.893 -0.504) 3.926 2.677 ( 0.000 -0.644 0.802) 1.028 2.716 ( 0.000 -0.428 0.929) 1.023 2.737 ( -0.000 0.819 -2.274) 2.418 2.770 ( -0.000 -0.715 -6.132) 6.174 2.792 ( 0.000 4.640 1.244) 4.804 2.821 ( 0.000 6.392 0.265) 6.398 2.885 ( -0.000 0.880 -0.981) 1.318 2.905 ( -0.000 1.396 -1.034) 1.737 2.941 ( -0.000 3.217 -2.477) 4.060 2.963 ( 0.000 3.097 2.342) 3.883 2.989 ( -0.000 3.557 -2.736) 4.487 3.004 ( 0.000 3.770 0.523) 3.807 3.020 ( 0.000 4.662 0.083) 4.663 3.055 ( 0.000 3.365 -0.101) 3.367 3.063 ( 0.000 3.893 -0.146) 3.895 3.120 ( 0.000 3.697 2.267) 4.337 3.141 ( -0.000 1.022 -1.915) 2.171 3.143 ( 0.000 2.748 0.367) 2.772 3.179 ( 0.000 2.235 1.389) 2.632 3.198 ( -0.000 1.461 -1.195) 1.887 3.215 ( -0.000 1.802 -1.905) 2.622 3.233 ( 0.000 0.922 0.221) 0.949 3.271 ( 0.000 1.896 1.251) 2.271 3.277 ( 0.000 3.394 1.875) 3.878 3.299 ( -0.000 1.965 -0.789) 2.117 3.314 ( 0.000 -1.020 0.929) 1.379 3.326 ( -0.000 0.448 -0.453) 0.637 3.358 ( -0.000 1.472 -1.348) 1.996 3.375 ( 0.000 1.090 1.690) 2.011 3.419 ( -0.000 0.538 -0.929) 1.074 3.452 ( -0.000 2.142 -1.114) 2.414 3.486 ( 0.000 -1.165 0.682) 1.350 3.509 ( 0.000 -0.217 2.199) 2.210 3.524 ( 0.000 -0.280 1.339) 1.368 3.543 ( 0.000 -0.276 0.285) 0.397 3.573 ( 0.000 -0.340 1.488) 1.526 3.581 ( 0.000 -0.680 2.107) 2.214 3.593 ( 0.000 0.103 0.246) 0.267 3.613 ( 0.000 0.607 1.103) 1.259 3.635 ( 0.000 -0.358 0.375) 0.519 3.642 ( 0.000 -2.160 0.951) 2.360 3.657 ( -0.000 -0.670 -1.174) 1.352 3.674 ( 0.000 1.557 -0.168) 1.566 3.711 ( 0.000 2.154 4.976) 5.423 3.726 ( 0.000 1.305 0.292) 1.337 3.758 ( -0.000 -0.536 -0.858) 1.012 3.779 ( 0.000 -1.050 0.489) 1.158 3.801 ( 0.000 -1.922 1.817) 2.645 3.824 ( 0.000 -1.192 2.809) 3.052 3.830 ( -0.000 -1.941 0.577) 2.025 3.859 ( 0.000 -1.991 1.942) 2.782 3.880 ( -0.000 -1.412 -0.122) 1.417 3.909 ( 0.000 -0.198 0.712) 0.739 3.918 ( -0.000 -1.434 -0.314) 1.467 3.962 ( 0.000 -0.198 0.176) 0.265 3.977 ( -0.000 -2.883 -1.462) 3.232 3.988 ( 0.000 0.717 -0.026) 0.718 4.019 ( -0.000 -2.720 -2.100) 3.437 4.047 ( -0.000 -3.293 -0.487) 3.329 4.077 ( -0.000 -2.893 0.491) 2.934 4.081 ( 0.000 -2.060 0.848) 2.228 4.127 ( -0.000 -1.063 0.098) 1.067 4.145 ( -0.000 -0.912 -0.830) 1.233 4.168 ( -0.000 -1.083 -1.254) 1.657 4.184 ( -0.000 -1.630 -0.357) 1.668 4.209 ( -0.000 -2.058 0.474) 2.112 4.244 ( -0.000 -0.492 -0.267) 0.559 4.250 ( 0.000 0.177 1.905) 1.914 4.279 ( -0.000 -2.815 -1.156) 3.043 4.340 ( 0.000 -0.028 1.414) 1.414 4.347 ( 0.000 1.184 3.731) 3.914 4.373 ( 0.000 -4.839 2.761) 5.571 4.643 ( 0.000 4.078 0.553) 4.115 4.745 ( 0.000 3.836 4.198) 5.687 ======================= Grid point 19 (11/18) ======================= q-point: ( 0.65 -0.15 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -8.952 8.952 6.366) 14.171 1.197 ( -8.976 8.976 2.284) 12.897 1.283 ( 1.226 -1.226 -2.946) 3.418 1.287 ( -0.092 0.092 -2.180) 2.184 1.369 ( -5.285 5.285 -3.959) 8.458 1.396 ( -1.559 1.559 -4.918) 5.390 1.480 ( -1.461 1.461 -2.440) 3.197 1.481 ( 0.836 -0.836 2.929) 3.158 1.523 ( 1.372 -1.372 -3.051) 3.616 1.576 ( 3.613 -3.613 4.286) 6.669 1.619 ( 2.531 -2.531 -0.831) 3.675 1.696 ( 5.179 -5.179 0.909) 7.380 1.755 ( -5.888 5.888 4.569) 9.497 1.813 ( -1.483 1.483 4.407) 4.881 1.822 ( -2.128 2.128 2.717) 4.054 1.877 ( -1.798 1.798 -0.755) 2.653 1.894 ( 1.352 -1.352 -2.552) 3.189 1.927 ( -4.003 4.003 5.998) 8.248 1.993 ( -0.669 0.669 -2.026) 2.236 2.048 ( -0.319 0.319 -4.055) 4.080 2.091 ( 0.625 -0.625 -3.184) 3.305 2.106 ( 0.334 -0.334 -0.931) 1.043 2.148 ( -3.097 3.097 -1.592) 4.661 2.152 ( -1.077 1.077 0.604) 1.639 2.163 ( -1.669 1.669 0.741) 2.474 2.172 ( -0.075 0.075 -0.216) 0.241 2.212 ( 0.688 -0.688 0.393) 1.049 2.215 ( 0.595 -0.595 1.060) 1.353 2.282 ( -2.294 2.294 -2.588) 4.150 2.288 ( -2.201 2.201 -0.233) 3.122 2.292 ( -2.304 2.304 0.051) 3.259 2.318 ( -1.520 1.520 -0.202) 2.159 2.337 ( -1.803 1.803 -0.387) 2.578 2.349 ( -1.665 1.665 0.296) 2.373 2.375 ( 0.341 -0.341 1.275) 1.363 2.378 ( 1.144 -1.144 -0.575) 1.718 2.400 ( -0.011 0.011 -0.861) 0.861 2.430 ( -2.773 2.773 -1.580) 4.227 2.456 ( -0.207 0.207 0.403) 0.498 2.465 ( -0.765 0.765 -1.336) 1.719 2.512 ( -0.336 0.336 -0.797) 0.928 2.514 ( -0.118 0.118 -0.674) 0.694 2.526 ( -1.221 1.221 -1.851) 2.532 2.541 ( -1.212 1.212 -1.254) 2.124 2.568 ( 0.639 -0.639 1.061) 1.394 2.582 ( 2.043 -2.043 1.944) 3.482 2.621 ( 1.943 -1.943 1.410) 3.089 2.624 ( -0.016 0.016 -1.602) 1.603 2.703 ( 1.103 -1.103 2.548) 2.988 2.709 ( 2.193 -2.193 -0.915) 3.234 2.745 ( -1.564 1.564 0.732) 2.329 2.758 ( 1.516 -1.516 0.041) 2.145 2.783 ( 2.358 -2.358 1.171) 3.534 2.797 ( 0.778 -0.778 0.727) 1.318 2.801 ( 2.217 -2.217 -0.160) 3.139 2.822 ( 0.944 -0.944 -0.481) 1.419 2.856 ( 0.777 -0.777 2.036) 2.314 2.903 ( 3.402 -3.402 -1.406) 5.012 2.904 ( -0.255 0.255 -0.066) 0.367 2.930 ( 3.872 -3.872 -0.551) 5.503 2.991 ( 1.714 -1.714 -2.347) 3.374 2.998 ( 0.266 -0.266 0.865) 0.943 3.014 ( 1.497 -1.497 -0.262) 2.134 3.021 ( 1.441 -1.441 0.179) 2.045 3.065 ( 1.992 -1.992 0.275) 2.831 3.085 ( 1.791 -1.791 0.379) 2.560 3.115 ( 1.824 -1.824 -2.002) 3.265 3.119 ( 1.884 -1.884 -0.018) 2.665 3.135 ( 2.655 -2.655 2.196) 4.349 3.149 ( 1.841 -1.841 0.057) 2.604 3.221 ( 1.476 -1.476 2.044) 2.921 3.223 ( 1.280 -1.280 1.303) 2.230 3.253 ( -0.556 0.556 1.893) 2.050 3.291 ( -0.169 0.169 0.121) 0.268 3.296 ( 0.539 -0.539 0.948) 1.216 3.329 ( 1.051 -1.051 -1.521) 2.127 3.345 ( 1.998 -1.998 -1.734) 3.315 3.359 ( 1.948 -1.948 -1.951) 3.376 3.399 ( -1.492 1.492 2.685) 3.414 3.423 ( 0.297 -0.297 -1.461) 1.520 3.442 ( -0.230 0.230 0.910) 0.967 3.481 ( 0.913 -0.913 -3.002) 3.268 3.500 ( -0.522 0.522 0.095) 0.744 3.527 ( 0.955 -0.955 1.777) 2.233 3.561 ( -0.042 0.042 1.913) 1.914 3.566 ( 1.037 -1.037 0.603) 1.585 3.611 ( 0.883 -0.883 -1.933) 2.301 3.615 ( 2.401 -2.401 -2.862) 4.441 3.730 ( -0.772 0.772 -1.378) 1.758 3.741 ( -0.807 0.807 1.375) 1.788 3.799 ( -0.030 0.030 -2.126) 2.126 3.808 ( 0.172 -0.172 1.261) 1.284 3.907 ( -1.864 1.864 1.328) 2.952 3.921 ( -1.074 1.074 0.009) 1.520 3.947 ( -1.458 1.458 0.037) 2.062 3.984 ( -0.723 0.723 -0.509) 1.142 4.004 ( -3.007 3.007 -0.729) 4.315 4.020 ( -2.065 2.065 -0.340) 2.940 4.044 ( -1.714 1.714 0.061) 2.424 4.052 ( -1.243 1.243 0.065) 1.759 4.078 ( -1.386 1.386 -0.254) 1.976 4.080 ( -1.913 1.913 -0.161) 2.710 4.102 ( -0.277 0.277 0.119) 0.410 4.102 ( -0.564 0.564 0.551) 0.970 4.123 ( -1.405 1.405 -0.007) 1.986 4.146 ( -0.822 0.822 0.497) 1.265 4.148 ( 0.209 -0.209 -0.562) 0.635 4.172 ( 1.025 -1.025 -1.125) 1.835 4.174 ( 0.608 -0.608 0.212) 0.886 4.192 ( -0.198 0.198 -1.055) 1.092 4.213 ( -0.361 0.361 0.541) 0.744 4.220 ( 0.544 -0.544 1.072) 1.319 4.297 ( -2.131 2.131 0.484) 3.053 4.315 ( -1.328 1.328 1.467) 2.384 4.329 ( -0.172 0.172 -0.537) 0.590 4.351 ( -0.233 0.233 -1.404) 1.442 4.395 ( -0.203 0.203 -0.084) 0.299 4.396 ( -1.022 1.022 0.027) 1.446 4.431 ( 2.797 -2.797 0.754) 4.027 4.497 ( 4.136 -4.136 -1.160) 5.963 ======================= Grid point 21 (12/18) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 15.085 0.000) 15.085 0.738 ( 0.000 16.626 0.000) 16.626 1.175 ( -0.000 -7.299 -0.000) 7.299 1.208 ( -0.000 -9.313 -0.000) 9.313 1.273 ( -0.000 -1.965 -0.000) 1.965 1.331 ( -0.000 -9.335 -0.000) 9.335 1.387 ( 0.000 23.219 0.000) 23.219 1.441 ( 0.000 2.944 0.000) 2.944 1.505 ( 0.000 1.841 0.000) 1.841 1.588 ( 0.000 7.934 0.000) 7.934 1.591 ( 0.000 0.675 0.000) 0.675 1.713 ( 0.000 1.287 0.000) 1.287 1.776 ( -0.000 -2.054 -0.000) 2.054 1.800 ( 0.000 3.485 0.000) 3.485 1.869 ( 0.000 -2.886 0.000) 2.886 1.869 ( 0.000 0.816 0.000) 0.816 1.932 ( 0.000 1.581 0.000) 1.581 1.957 ( 0.000 2.180 0.000) 2.180 1.965 ( 0.000 2.359 0.000) 2.359 2.022 ( -0.000 -1.453 -0.000) 1.453 2.047 ( 0.000 3.509 0.000) 3.509 2.065 ( 0.000 1.821 0.000) 1.821 2.072 ( 0.000 1.000 0.000) 1.000 2.112 ( -0.000 -0.882 -0.000) 0.882 2.125 ( -0.000 -3.712 -0.000) 3.712 2.165 ( -0.000 -3.205 -0.000) 3.205 2.174 ( 0.000 2.123 0.000) 2.123 2.201 ( -0.000 -0.323 -0.000) 0.323 2.222 ( -0.000 -2.555 -0.000) 2.555 2.238 ( 0.000 2.740 0.000) 2.740 2.254 ( 0.000 0.901 0.000) 0.901 2.282 ( -0.000 -0.805 -0.000) 0.805 2.292 ( -0.000 -1.388 -0.000) 1.388 2.305 ( 0.000 2.029 0.000) 2.029 2.330 ( -0.000 -7.805 -0.000) 7.805 2.355 ( -0.000 -4.873 -0.000) 4.873 2.363 ( -0.000 -2.102 -0.000) 2.102 2.409 ( 0.000 0.226 0.000) 0.226 2.421 ( -0.000 -4.600 -0.000) 4.600 2.425 ( 0.000 3.460 0.000) 3.460 2.457 ( 0.000 4.696 0.000) 4.696 2.494 ( 0.000 1.838 0.000) 1.838 2.535 ( -0.000 -3.443 -0.000) 3.443 2.553 ( -0.000 -1.730 -0.000) 1.730 2.588 ( 0.000 5.280 0.000) 5.280 2.617 ( -0.000 -1.206 -0.000) 1.206 2.662 ( -0.000 -2.611 -0.000) 2.611 2.692 ( -0.000 -3.085 -0.000) 3.085 2.718 ( 0.000 6.385 0.000) 6.385 2.722 ( 0.000 1.854 0.000) 1.854 2.749 ( 0.000 0.431 0.000) 0.431 2.767 ( -0.000 -4.946 -0.000) 4.946 2.815 ( 0.000 2.100 0.000) 2.100 2.842 ( -0.000 -1.984 -0.000) 1.984 2.856 ( -0.000 -2.867 -0.000) 2.867 2.881 ( -0.000 -0.394 -0.000) 0.394 2.905 ( -0.000 -4.426 -0.000) 4.426 2.926 ( -0.000 -3.734 -0.000) 3.734 2.940 ( 0.000 1.425 0.000) 1.425 2.972 ( -0.000 -2.193 -0.000) 2.193 3.016 ( -0.000 -3.561 -0.000) 3.561 3.018 ( -0.000 -2.762 -0.000) 2.762 3.089 ( -0.000 -2.730 -0.000) 2.730 3.093 ( -0.000 -4.490 -0.000) 4.490 3.121 ( -0.000 -1.913 -0.000) 1.913 3.148 ( 0.000 1.586 0.000) 1.586 3.172 ( -0.000 -1.978 -0.000) 1.978 3.210 ( -0.000 -2.479 -0.000) 2.479 3.250 ( 0.000 1.671 0.000) 1.671 3.267 ( -0.000 -0.424 -0.000) 0.424 3.269 ( -0.000 -0.430 -0.000) 0.430 3.320 ( -0.000 -0.684 -0.000) 0.684 3.326 ( -0.000 -0.711 -0.000) 0.711 3.336 ( -0.000 -0.407 -0.000) 0.407 3.409 ( 0.000 0.628 0.000) 0.628 3.413 ( -0.000 -1.672 -0.000) 1.672 3.446 ( 0.000 3.375 0.000) 3.375 3.508 ( -0.000 -0.950 -0.000) 0.950 3.512 ( -0.000 -1.453 -0.000) 1.453 3.535 ( 0.000 0.470 0.000) 0.470 3.552 ( -0.000 -1.357 -0.000) 1.357 3.556 ( -0.000 -1.091 -0.000) 1.091 3.572 ( 0.000 0.281 0.000) 0.281 3.586 ( -0.000 -0.545 -0.000) 0.545 3.600 ( 0.000 0.147 0.000) 0.147 3.645 ( -0.000 -0.269 -0.000) 0.269 3.652 ( 0.000 1.129 0.000) 1.129 3.684 ( 0.000 0.936 0.000) 0.936 3.716 ( 0.000 1.174 0.000) 1.174 3.718 ( -0.000 -0.227 -0.000) 0.227 3.742 ( 0.000 1.370 0.000) 1.370 3.815 ( 0.000 3.168 0.000) 3.168 3.824 ( -0.000 -0.230 -0.000) 0.230 3.830 ( -0.000 -3.795 -0.000) 3.795 3.843 ( -0.000 -2.094 -0.000) 2.094 3.856 ( -0.000 -0.127 -0.000) 0.127 3.880 ( -0.000 -0.380 -0.000) 0.380 3.891 ( 0.000 1.592 0.000) 1.592 3.906 ( -0.000 -2.617 -0.000) 2.617 3.922 ( 0.000 1.218 0.000) 1.218 3.949 ( -0.000 -1.375 -0.000) 1.375 3.964 ( 0.000 1.865 0.000) 1.865 4.014 ( -0.000 -1.293 -0.000) 1.293 4.078 ( 0.000 2.243 0.000) 2.243 4.093 ( 0.000 1.817 0.000) 1.817 4.116 ( 0.000 5.671 0.000) 5.671 4.143 ( 0.000 0.835 0.000) 0.835 4.160 ( -0.000 -0.975 -0.000) 0.975 4.173 ( 0.000 1.928 0.000) 1.928 4.188 ( -0.000 -0.233 -0.000) 0.233 4.213 ( -0.000 -4.139 -0.000) 4.139 4.215 ( 0.000 1.560 0.000) 1.560 4.230 ( 0.000 2.337 0.000) 2.337 4.258 ( 0.000 0.881 0.000) 0.881 4.306 ( 0.000 0.106 0.000) 0.106 4.336 ( -0.000 -2.513 -0.000) 2.513 4.399 ( 0.000 4.558 0.000) 4.558 4.494 ( 0.000 5.141 0.000) 5.141 4.539 ( -0.000 -5.815 -0.000) 5.815 4.644 ( -0.000 -7.176 -0.000) 7.176 ======================= Grid point 22 (13/18) ======================= q-point: (-0.80 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 10.385 -6.630 -0.000) 12.322 1.049 ( 7.533 -4.311 -0.000) 8.680 1.118 ( 4.792 -0.169 -0.000) 4.795 1.126 ( 6.939 -6.029 -0.000) 9.192 1.175 ( 4.620 -4.869 -0.000) 6.712 1.233 ( 7.150 7.431 0.000) 10.313 1.467 ( -5.066 -4.187 0.000) 6.572 1.572 ( -1.459 3.887 0.000) 4.152 1.623 ( -3.091 -2.474 0.000) 3.959 1.657 ( -1.877 3.413 0.000) 3.895 1.716 ( 0.613 3.262 0.000) 3.319 1.744 ( -1.802 -1.654 0.000) 2.446 1.749 ( 2.027 3.280 0.000) 3.856 1.782 ( 3.707 0.269 -0.000) 3.716 1.840 ( -1.258 -0.186 0.000) 1.271 1.865 ( 1.208 -2.409 -0.000) 2.695 1.884 ( -1.083 -5.082 -0.000) 5.196 1.911 ( 0.135 -5.015 -0.000) 5.017 1.948 ( 0.285 -3.556 -0.000) 3.568 1.992 ( 0.889 -6.254 -0.000) 6.317 2.008 ( 2.949 -1.612 -0.000) 3.361 2.049 ( 1.099 -1.393 -0.000) 1.774 2.084 ( 3.180 -2.652 -0.000) 4.141 2.094 ( 3.442 -0.452 -0.000) 3.472 2.129 ( 1.713 -5.082 -0.000) 5.363 2.153 ( -0.275 -3.515 -0.000) 3.526 2.163 ( 2.197 -2.274 -0.000) 3.162 2.185 ( 2.425 -2.083 -0.000) 3.196 2.228 ( 3.955 0.496 -0.000) 3.986 2.243 ( 1.965 -1.918 -0.000) 2.746 2.258 ( -0.555 0.006 0.000) 0.555 2.276 ( 1.979 -0.099 -0.000) 1.982 2.295 ( 0.446 0.291 -0.000) 0.533 2.317 ( 2.070 0.364 -0.000) 2.102 2.324 ( 0.715 -1.122 -0.000) 1.331 2.347 ( 1.197 4.736 0.000) 4.885 2.384 ( 1.673 -0.673 -0.000) 1.804 2.405 ( 2.060 1.736 -0.000) 2.694 2.425 ( 1.489 -1.520 -0.000) 2.128 2.448 ( 0.060 3.064 0.000) 3.065 2.483 ( -0.603 -0.472 0.000) 0.765 2.487 ( -1.121 0.676 0.000) 1.308 2.524 ( -0.849 -1.112 -0.000) 1.399 2.545 ( -0.020 -0.641 -0.000) 0.641 2.582 ( 0.276 -0.505 -0.000) 0.576 2.595 ( -0.523 -1.507 -0.000) 1.595 2.634 ( -0.539 -1.915 -0.000) 1.989 2.675 ( -0.388 4.621 0.000) 4.638 2.731 ( -0.369 0.240 0.000) 0.440 2.742 ( -1.313 -2.184 -0.000) 2.549 2.776 ( 1.141 2.525 0.000) 2.771 2.783 ( -2.419 4.755 0.000) 5.335 2.828 ( -2.750 -2.084 0.000) 3.450 2.845 ( 0.899 3.866 0.000) 3.969 2.867 ( -2.197 2.886 0.000) 3.627 2.877 ( -2.449 1.733 0.000) 3.001 2.907 ( -2.804 1.983 0.000) 3.435 2.923 ( 0.121 2.564 0.000) 2.567 2.952 ( -1.217 2.372 0.000) 2.666 2.959 ( -1.377 0.961 0.000) 1.679 3.019 ( -0.488 4.491 0.000) 4.518 3.027 ( -1.099 -0.627 0.000) 1.266 3.048 ( 0.709 1.152 0.000) 1.353 3.061 ( -2.465 3.758 0.000) 4.495 3.089 ( -4.608 2.057 0.000) 5.046 3.134 ( -1.887 0.708 0.000) 2.016 3.152 ( -2.659 0.425 0.000) 2.693 3.185 ( -1.437 1.281 0.000) 1.925 3.203 ( -3.444 1.903 0.000) 3.934 3.232 ( -1.493 2.907 0.000) 3.268 3.265 ( -2.962 -0.181 0.000) 2.968 3.280 ( -2.110 0.715 0.000) 2.228 3.307 ( 0.635 -0.012 -0.000) 0.635 3.327 ( -2.444 -0.548 0.000) 2.505 3.358 ( -4.128 0.168 0.000) 4.132 3.369 ( -1.658 1.908 0.000) 2.528 3.382 ( -4.375 0.129 0.000) 4.377 3.390 ( -6.314 2.654 0.000) 6.849 3.421 ( -5.768 0.182 0.000) 5.771 3.451 ( 1.979 -0.096 -0.000) 1.982 3.478 ( -4.418 -1.676 0.000) 4.726 3.506 ( -5.558 -1.893 0.000) 5.871 3.525 ( -2.635 1.310 0.000) 2.943 3.551 ( -4.279 0.385 0.000) 4.296 3.585 ( -0.229 -0.276 -0.000) 0.359 3.610 ( -2.576 1.306 0.000) 2.888 3.629 ( -2.894 -0.941 0.000) 3.043 3.651 ( 0.064 -1.623 -0.000) 1.624 3.677 ( 0.752 -0.788 -0.000) 1.089 3.711 ( 1.420 -2.225 -0.000) 2.640 3.793 ( -0.606 -0.193 0.000) 0.636 3.822 ( 0.207 -2.669 -0.000) 2.677 3.841 ( 4.842 -1.174 -0.000) 4.983 3.862 ( 5.217 -3.002 -0.000) 6.019 3.875 ( 4.256 0.562 -0.000) 4.293 3.903 ( 5.023 -1.196 -0.000) 5.163 3.919 ( 4.384 -1.294 -0.000) 4.571 3.950 ( 3.225 -0.758 -0.000) 3.313 3.988 ( 4.813 0.532 -0.000) 4.842 4.001 ( 3.791 -1.182 -0.000) 3.971 4.015 ( 2.895 -1.196 -0.000) 3.132 4.036 ( 2.672 -1.241 -0.000) 2.946 4.063 ( 4.436 0.019 -0.000) 4.436 4.087 ( -0.102 -0.392 -0.000) 0.405 4.115 ( 2.136 -0.505 -0.000) 2.195 4.126 ( 1.078 -2.473 -0.000) 2.698 4.137 ( -0.321 -1.690 -0.000) 1.720 4.146 ( 1.248 -0.744 -0.000) 1.453 4.174 ( 0.034 1.110 0.000) 1.111 4.192 ( -0.196 0.613 0.000) 0.644 4.204 ( 0.331 -0.675 -0.000) 0.752 4.233 ( -0.979 -0.537 0.000) 1.117 4.266 ( 2.760 -0.423 -0.000) 2.792 4.299 ( 1.494 0.199 -0.000) 1.508 4.305 ( 1.305 0.332 -0.000) 1.346 4.311 ( 0.851 -0.593 -0.000) 1.038 4.378 ( -1.703 -3.439 -0.000) 3.837 4.448 ( -2.603 -4.950 -0.000) 5.592 4.517 ( -2.414 4.049 0.000) 4.714 4.555 ( -3.972 3.959 0.000) 5.608 ======================= Grid point 28 (14/18) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( -0.000 -0.000 -19.099) 19.099 0.339 ( -0.000 -0.000 -19.099) 19.099 0.695 ( -0.000 -0.000 -38.706) 38.706 0.962 ( 0.000 0.000 16.228) 16.228 0.962 ( 0.000 0.000 16.228) 16.228 1.435 ( -0.000 -0.000 -4.776) 4.776 1.435 ( -0.000 -0.000 -4.776) 4.776 1.579 ( -0.000 -0.000 -0.176) 0.176 1.579 ( -0.000 -0.000 -0.176) 0.176 1.673 ( 0.000 0.000 2.232) 2.232 1.679 ( 0.000 0.000 0.687) 0.687 1.729 ( -0.000 -0.000 -0.620) 0.620 1.729 ( -0.000 -0.000 -0.620) 0.620 1.758 ( 0.000 0.000 3.363) 3.363 1.817 ( -0.000 -0.000 -6.132) 6.132 1.817 ( -0.000 -0.000 -6.132) 6.132 1.881 ( 0.000 0.000 11.021) 11.021 1.915 ( -0.000 -0.000 -0.974) 0.974 1.915 ( -0.000 -0.000 -0.974) 0.974 1.920 ( 0.000 0.000 3.422) 3.422 1.972 ( 0.000 0.000 6.397) 6.397 1.983 ( 0.000 0.000 3.499) 3.499 1.995 ( 0.000 0.000 4.511) 4.511 1.995 ( 0.000 0.000 4.511) 4.511 2.020 ( 0.000 0.000 6.955) 6.955 2.100 ( 0.000 0.000 2.870) 2.870 2.100 ( 0.000 0.000 2.870) 2.870 2.157 ( 0.000 0.000 3.812) 3.812 2.176 ( 0.000 0.000 2.675) 2.675 2.176 ( 0.000 0.000 2.675) 2.675 2.178 ( 0.000 0.000 0.736) 0.736 2.208 ( 0.000 0.000 8.487) 8.487 2.234 ( 0.000 0.000 4.292) 4.292 2.280 ( -0.000 -0.000 -2.921) 2.921 2.280 ( -0.000 -0.000 -2.921) 2.921 2.314 ( 0.000 0.000 4.153) 4.153 2.381 ( -0.000 -0.000 -5.506) 5.506 2.381 ( -0.000 -0.000 -5.506) 5.506 2.404 ( -0.000 -0.000 -3.770) 3.770 2.414 ( 0.000 0.000 3.381) 3.381 2.456 ( -0.000 -0.000 -3.728) 3.728 2.475 ( 0.000 0.000 1.170) 1.170 2.570 ( -0.000 -0.000 -2.813) 2.813 2.639 ( 0.000 0.000 1.419) 1.419 2.639 ( 0.000 0.000 1.419) 1.419 2.642 ( 0.000 0.000 1.478) 1.478 2.713 ( 0.000 0.000 4.438) 4.438 2.713 ( 0.000 0.000 4.438) 4.438 2.740 ( -0.000 -0.000 -7.777) 7.777 2.756 ( -0.000 -0.000 -9.917) 9.917 2.827 ( -0.000 -0.000 -2.014) 2.014 2.886 ( 0.000 0.000 1.743) 1.743 2.936 ( 0.000 0.000 4.508) 4.508 2.961 ( -0.000 -0.000 -3.472) 3.472 2.961 ( -0.000 -0.000 -3.472) 3.472 2.974 ( -0.000 -0.000 -0.430) 0.430 3.043 ( -0.000 -0.000 -0.570) 0.570 3.043 ( -0.000 -0.000 -0.570) 0.570 3.100 ( 0.000 0.000 1.414) 1.414 3.105 ( 0.000 0.000 1.655) 1.655 3.120 ( -0.000 -0.000 -0.837) 0.837 3.120 ( -0.000 -0.000 -0.837) 0.837 3.151 ( -0.000 -0.000 -0.199) 0.199 3.164 ( -0.000 -0.000 -1.266) 1.266 3.189 ( -0.000 -0.000 -0.268) 0.268 3.215 ( 0.000 0.000 1.673) 1.673 3.234 ( 0.000 0.000 0.258) 0.258 3.234 ( 0.000 0.000 0.258) 0.258 3.257 ( 0.000 0.000 0.772) 0.772 3.257 ( 0.000 0.000 0.772) 0.772 3.325 ( 0.000 0.000 2.592) 2.592 3.361 ( -0.000 -0.000 -1.749) 1.749 3.371 ( -0.000 -0.000 -1.811) 1.811 3.371 ( -0.000 -0.000 -1.811) 1.811 3.413 ( 0.000 0.000 2.764) 2.764 3.474 ( -0.000 -0.000 -4.092) 4.092 3.493 ( 0.000 0.000 1.105) 1.105 3.493 ( 0.000 0.000 1.105) 1.105 3.500 ( 0.000 0.000 3.643) 3.643 3.519 ( 0.000 0.000 1.278) 1.278 3.539 ( 0.000 0.000 1.347) 1.347 3.539 ( 0.000 0.000 1.347) 1.347 3.549 ( 0.000 0.000 4.006) 4.006 3.601 ( 0.000 0.000 1.172) 1.172 3.601 ( 0.000 0.000 1.172) 1.172 3.616 ( -0.000 -0.000 -0.595) 0.595 3.657 ( -0.000 -0.000 -0.251) 0.251 3.702 ( -0.000 -0.000 -1.747) 1.747 3.726 ( -0.000 -0.000 -1.300) 1.300 3.726 ( -0.000 -0.000 -1.300) 1.300 3.728 ( 0.000 0.000 7.173) 7.173 3.768 ( -0.000 -0.000 -0.067) 0.067 3.770 ( 0.000 0.000 1.122) 1.122 3.782 ( 0.000 0.000 0.502) 0.502 3.782 ( 0.000 0.000 0.502) 0.502 3.795 ( 0.000 0.000 1.862) 1.862 3.865 ( 0.000 0.000 0.293) 0.293 3.865 ( 0.000 0.000 0.293) 0.293 3.887 ( -0.000 -0.000 -1.108) 1.108 3.909 ( 0.000 0.000 0.901) 0.901 3.959 ( -0.000 -0.000 -4.443) 4.443 3.964 ( 0.000 0.000 0.330) 0.330 3.964 ( 0.000 0.000 0.330) 0.330 3.985 ( 0.000 0.000 1.336) 1.336 4.005 ( 0.000 0.000 1.978) 1.978 4.005 ( 0.000 0.000 1.978) 1.978 4.016 ( -0.000 -0.000 -0.675) 0.675 4.138 ( -0.000 -0.000 -2.430) 2.430 4.138 ( -0.000 -0.000 -2.430) 2.430 4.144 ( -0.000 -0.000 -1.590) 1.590 4.145 ( 0.000 0.000 0.560) 0.560 4.212 ( 0.000 0.000 1.206) 1.206 4.212 ( 0.000 0.000 1.206) 1.206 4.240 ( 0.000 0.000 5.245) 5.245 4.269 ( -0.000 -0.000 -0.743) 0.743 4.269 ( -0.000 -0.000 -0.743) 0.743 4.347 ( 0.000 0.000 1.709) 1.709 4.365 ( 0.000 0.000 4.404) 4.404 4.688 ( 0.000 0.000 0.875) 0.875 4.780 ( 0.000 0.000 5.416) 5.416 ======================= Grid point 33 (15/18) ======================= q-point: (-0.70 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -0.000 -3.467 -0.000) 3.467 0.956 ( -0.000 -11.152 -0.000) 11.152 1.046 ( 0.000 7.973 0.000) 7.973 1.082 ( -0.000 -13.048 -0.000) 13.048 1.106 ( 0.000 4.375 0.000) 4.375 1.159 ( -0.000 -0.783 -0.000) 0.783 1.513 ( 0.000 1.099 0.000) 1.099 1.577 ( 0.000 5.789 0.000) 5.789 1.638 ( 0.000 2.046 0.000) 2.046 1.652 ( -0.000 -1.651 -0.000) 1.651 1.715 ( -0.000 -0.446 -0.000) 0.446 1.743 ( 0.000 3.777 0.000) 3.777 1.763 ( -0.000 -1.357 -0.000) 1.357 1.777 ( -0.000 -4.781 -0.000) 4.781 1.829 ( 0.000 0.226 0.000) 0.226 1.838 ( -0.000 -7.748 -0.000) 7.748 1.907 ( -0.000 -7.477 -0.000) 7.477 1.956 ( -0.000 -4.281 -0.000) 4.281 1.960 ( -0.000 -3.256 -0.000) 3.256 1.966 ( -0.000 -1.212 -0.000) 1.212 2.003 ( -0.000 -4.900 -0.000) 4.900 2.015 ( -0.000 -0.346 -0.000) 0.346 2.060 ( -0.000 -3.380 -0.000) 3.380 2.076 ( -0.000 -0.788 -0.000) 0.788 2.082 ( -0.000 -3.501 -0.000) 3.501 2.121 ( 0.000 0.883 0.000) 0.883 2.137 ( 0.000 4.272 0.000) 4.272 2.144 ( -0.000 -4.194 -0.000) 4.194 2.192 ( -0.000 -1.459 -0.000) 1.459 2.210 ( -0.000 -5.553 -0.000) 5.553 2.259 ( 0.000 3.728 0.000) 3.728 2.272 ( -0.000 -1.237 -0.000) 1.237 2.281 ( 0.000 0.544 0.000) 0.544 2.295 ( -0.000 -2.023 -0.000) 2.023 2.315 ( -0.000 -0.440 -0.000) 0.440 2.329 ( -0.000 -0.522 -0.000) 0.522 2.370 ( 0.000 2.362 0.000) 2.362 2.382 ( 0.000 0.755 0.000) 0.755 2.434 ( 0.000 2.465 0.000) 2.465 2.442 ( 0.000 0.923 0.000) 0.923 2.476 ( -0.000 -2.221 -0.000) 2.221 2.517 ( 0.000 2.063 0.000) 2.063 2.539 ( 0.000 0.080 0.000) 0.080 2.543 ( -0.000 -1.583 -0.000) 1.583 2.562 ( 0.000 0.806 0.000) 0.806 2.606 ( -0.000 -1.727 -0.000) 1.727 2.636 ( -0.000 -1.204 -0.000) 1.204 2.683 ( 0.000 4.769 0.000) 4.769 2.740 ( 0.000 2.467 0.000) 2.467 2.744 ( -0.000 -1.340 -0.000) 1.340 2.763 ( -0.000 -3.423 -0.000) 3.423 2.823 ( 0.000 3.439 0.000) 3.439 2.837 ( 0.000 3.077 0.000) 3.077 2.838 ( 0.000 3.809 0.000) 3.809 2.898 ( 0.000 2.555 0.000) 2.555 2.904 ( 0.000 2.180 0.000) 2.180 2.916 ( 0.000 2.963 0.000) 2.963 2.939 ( 0.000 0.560 0.000) 0.560 2.953 ( 0.000 4.380 0.000) 4.380 2.978 ( 0.000 1.649 0.000) 1.649 3.018 ( 0.000 3.657 0.000) 3.657 3.036 ( 0.000 3.043 0.000) 3.043 3.066 ( 0.000 2.410 0.000) 2.410 3.069 ( 0.000 4.586 0.000) 4.586 3.097 ( 0.000 0.138 0.000) 0.138 3.162 ( 0.000 0.896 0.000) 0.896 3.182 ( 0.000 1.162 0.000) 1.162 3.210 ( 0.000 2.878 0.000) 2.878 3.254 ( -0.000 -0.649 -0.000) 0.649 3.259 ( -0.000 -1.338 -0.000) 1.338 3.273 ( 0.000 0.254 0.000) 0.254 3.318 ( 0.000 1.132 0.000) 1.132 3.336 ( 0.000 1.515 0.000) 1.515 3.342 ( 0.000 0.788 0.000) 0.788 3.380 ( -0.000 -0.537 -0.000) 0.537 3.389 ( -0.000 -2.066 -0.000) 2.066 3.446 ( -0.000 -1.992 -0.000) 1.992 3.474 ( -0.000 -0.801 -0.000) 0.801 3.506 ( -0.000 -1.482 -0.000) 1.482 3.539 ( 0.000 0.441 0.000) 0.441 3.541 ( 0.000 0.924 0.000) 0.924 3.570 ( 0.000 0.746 0.000) 0.746 3.572 ( -0.000 -0.647 -0.000) 0.647 3.583 ( -0.000 -0.118 -0.000) 0.118 3.608 ( 0.000 1.866 0.000) 1.866 3.646 ( -0.000 -0.549 -0.000) 0.549 3.660 ( -0.000 -0.717 -0.000) 0.717 3.690 ( -0.000 -4.884 -0.000) 4.884 3.697 ( -0.000 -1.133 -0.000) 1.133 3.704 ( -0.000 -1.054 -0.000) 1.054 3.750 ( -0.000 -2.042 -0.000) 2.042 3.751 ( -0.000 -1.547 -0.000) 1.547 3.768 ( -0.000 -0.226 -0.000) 0.226 3.823 ( -0.000 -0.761 -0.000) 0.761 3.829 ( -0.000 -1.881 -0.000) 1.881 3.857 ( 0.000 0.956 0.000) 0.956 3.859 ( -0.000 -2.204 -0.000) 2.204 3.881 ( -0.000 -2.451 -0.000) 2.451 3.926 ( 0.000 1.477 0.000) 1.477 3.932 ( 0.000 2.967 0.000) 2.967 3.948 ( -0.000 -0.231 -0.000) 0.231 3.993 ( 0.000 0.063 0.000) 0.063 4.007 ( 0.000 0.506 0.000) 0.506 4.090 ( -0.000 -1.448 -0.000) 1.448 4.095 ( -0.000 -1.169 -0.000) 1.169 4.109 ( -0.000 -3.208 -0.000) 3.208 4.120 ( -0.000 -1.507 -0.000) 1.507 4.147 ( -0.000 -1.746 -0.000) 1.746 4.172 ( -0.000 -0.651 -0.000) 0.651 4.192 ( 0.000 0.689 0.000) 0.689 4.215 ( 0.000 0.440 0.000) 0.440 4.218 ( -0.000 -1.100 -0.000) 1.100 4.259 ( -0.000 -0.787 -0.000) 0.787 4.271 ( 0.000 1.327 0.000) 1.327 4.298 ( -0.000 -0.484 -0.000) 0.484 4.299 ( -0.000 -0.715 -0.000) 0.715 4.403 ( -0.000 -4.795 -0.000) 4.795 4.479 ( -0.000 -5.711 -0.000) 5.711 4.547 ( 0.000 4.408 0.000) 4.408 4.600 ( 0.000 4.514 0.000) 4.514 ======================= Grid point 35 (16/18) ======================= q-point: ( 0.30 0.70 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 6.618 -10.011 0.000) 12.000 0.871 ( 10.011 -6.618 0.000) 12.000 0.917 ( 6.671 -11.601 0.000) 13.382 0.917 ( 11.601 -6.671 0.000) 13.382 1.347 ( -7.464 -3.397 0.000) 8.200 1.347 ( 3.397 7.464 0.000) 8.200 1.481 ( -8.783 -5.497 0.000) 10.361 1.481 ( 5.497 8.783 0.000) 10.361 1.592 ( 8.385 -8.448 0.000) 11.902 1.592 ( 8.448 -8.385 0.000) 11.902 1.708 ( -3.561 2.458 0.000) 4.327 1.708 ( -2.458 3.561 0.000) 4.327 1.793 ( -0.787 -2.472 0.000) 2.595 1.793 ( 2.472 0.787 0.000) 2.595 1.814 ( -0.293 -0.240 0.000) 0.378 1.814 ( 0.240 0.293 0.000) 0.378 1.854 ( 0.662 -1.004 0.000) 1.203 1.854 ( 1.004 -0.662 0.000) 1.203 1.895 ( -2.482 -3.226 0.000) 4.071 1.895 ( 3.226 2.482 0.000) 4.071 1.986 ( 2.444 -4.057 0.000) 4.736 1.986 ( 4.057 -2.444 0.000) 4.736 2.045 ( 1.862 -2.869 0.000) 3.420 2.045 ( 2.869 -1.862 0.000) 3.420 2.101 ( 0.570 -2.670 0.000) 2.730 2.101 ( 2.670 -0.570 0.000) 2.730 2.129 ( 0.221 -1.032 0.000) 1.056 2.129 ( 1.032 -0.221 0.000) 1.056 2.190 ( 1.076 -3.030 -0.000) 3.215 2.190 ( 3.030 -1.076 -0.000) 3.215 2.219 ( 2.797 -2.850 0.000) 3.993 2.219 ( 2.850 -2.797 0.000) 3.993 2.278 ( 2.612 -2.788 0.000) 3.820 2.278 ( 2.788 -2.612 0.000) 3.820 2.366 ( -0.089 -0.625 0.000) 0.631 2.366 ( 0.625 0.089 0.000) 0.631 2.396 ( 0.525 -0.532 0.000) 0.747 2.396 ( 0.532 -0.525 0.000) 0.747 2.421 ( 0.077 -1.240 0.000) 1.243 2.421 ( 1.240 -0.077 0.000) 1.243 2.502 ( -3.812 0.180 0.000) 3.816 2.502 ( -0.180 3.812 0.000) 3.816 2.560 ( -1.520 -2.126 -0.000) 2.614 2.560 ( 2.126 1.520 -0.000) 2.614 2.602 ( -2.168 1.345 0.000) 2.551 2.602 ( -1.345 2.168 0.000) 2.551 2.698 ( 0.732 -0.969 0.000) 1.215 2.698 ( 0.969 -0.732 0.000) 1.215 2.740 ( -6.092 1.047 0.000) 6.181 2.740 ( -1.047 6.092 0.000) 6.181 2.826 ( -1.516 0.297 0.000) 1.545 2.826 ( -0.297 1.516 0.000) 1.545 2.862 ( -4.483 0.705 0.000) 4.539 2.862 ( -0.705 4.483 0.000) 4.539 2.925 ( -2.610 -0.397 0.000) 2.640 2.925 ( 0.397 2.610 0.000) 2.640 2.960 ( -3.171 3.113 0.000) 4.444 2.960 ( -3.113 3.171 0.000) 4.444 3.017 ( -2.492 2.486 0.000) 3.520 3.017 ( -2.486 2.492 0.000) 3.520 3.083 ( -3.656 0.549 0.000) 3.697 3.083 ( -0.549 3.656 0.000) 3.697 3.122 ( -4.185 0.646 0.000) 4.234 3.122 ( -0.646 4.185 0.000) 4.234 3.147 ( -3.322 2.140 0.000) 3.952 3.147 ( -2.140 3.322 0.000) 3.952 3.217 ( -6.130 -0.720 0.000) 6.172 3.217 ( 0.720 6.130 0.000) 6.172 3.252 ( -0.340 -0.479 -0.000) 0.587 3.252 ( 0.479 0.340 -0.000) 0.587 3.276 ( -2.280 0.430 0.000) 2.320 3.276 ( -0.430 2.280 0.000) 2.320 3.352 ( -2.099 1.240 0.000) 2.438 3.352 ( -1.240 2.099 0.000) 2.438 3.386 ( -2.300 0.686 0.000) 2.400 3.386 ( -0.686 2.300 0.000) 2.400 3.427 ( -2.540 0.088 0.000) 2.542 3.427 ( -0.088 2.540 0.000) 2.542 3.473 ( -3.281 2.498 0.000) 4.123 3.473 ( -2.498 3.281 0.000) 4.123 3.484 ( -3.497 2.138 0.000) 4.099 3.484 ( -2.138 3.497 0.000) 4.099 3.535 ( -1.002 -0.211 0.000) 1.024 3.535 ( 0.211 1.002 0.000) 1.024 3.590 ( -2.105 -0.884 0.000) 2.283 3.590 ( 0.884 2.105 0.000) 2.283 3.659 ( -0.072 -0.606 0.000) 0.610 3.659 ( 0.606 0.072 0.000) 0.610 3.679 ( -1.525 0.554 0.000) 1.623 3.679 ( -0.554 1.525 0.000) 1.623 3.769 ( 1.357 -2.917 -0.000) 3.217 3.769 ( 2.917 -1.357 -0.000) 3.217 3.792 ( 2.250 -3.533 0.000) 4.189 3.792 ( 3.533 -2.250 0.000) 4.189 3.865 ( 1.808 -2.281 0.000) 2.911 3.865 ( 2.281 -1.808 0.000) 2.911 3.882 ( 1.635 -3.973 0.000) 4.296 3.882 ( 3.973 -1.635 0.000) 4.296 3.957 ( 2.368 -3.083 -0.000) 3.887 3.957 ( 3.083 -2.368 -0.000) 3.887 4.004 ( 0.580 -2.749 0.000) 2.809 4.004 ( 2.749 -0.580 0.000) 2.809 4.043 ( 1.962 -3.283 0.000) 3.824 4.043 ( 3.283 -1.962 0.000) 3.824 4.084 ( 0.828 -1.321 0.000) 1.559 4.084 ( 1.321 -0.828 0.000) 1.559 4.133 ( 0.990 -1.170 0.000) 1.533 4.133 ( 1.170 -0.990 0.000) 1.533 4.173 ( 1.033 -1.281 0.000) 1.646 4.173 ( 1.281 -1.033 0.000) 1.646 4.204 ( -1.032 -1.300 0.000) 1.660 4.204 ( 1.300 1.032 0.000) 1.660 4.257 ( 0.126 -3.974 0.000) 3.976 4.257 ( 3.974 -0.126 0.000) 3.976 4.312 ( 0.109 -0.209 0.000) 0.236 4.312 ( 0.209 -0.109 0.000) 0.236 4.341 ( -0.536 -3.922 -0.000) 3.959 4.341 ( 3.922 0.536 -0.000) 3.959 4.625 ( -3.709 3.249 0.000) 4.931 4.625 ( -3.249 3.709 0.000) 4.931 ======================= Grid point 46 (17/18) ======================= q-point: (-0.60 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -0.000 -6.902 -0.000) 6.902 0.750 ( -0.000 -7.702 -0.000) 7.702 0.810 ( -0.000 -11.811 -0.000) 11.811 0.850 ( -0.000 -13.674 -0.000) 13.674 1.299 ( 0.000 7.625 0.000) 7.625 1.390 ( 0.000 11.204 0.000) 11.204 1.454 ( -0.000 -10.632 -0.000) 10.632 1.477 ( -0.000 -6.384 -0.000) 6.384 1.491 ( -0.000 -3.780 -0.000) 3.780 1.642 ( -0.000 -2.239 -0.000) 2.239 1.718 ( -0.000 -3.421 -0.000) 3.421 1.731 ( 0.000 6.372 0.000) 6.372 1.775 ( 0.000 1.849 0.000) 1.849 1.801 ( 0.000 1.726 0.000) 1.726 1.817 ( -0.000 -0.187 -0.000) 0.187 1.818 ( -0.000 -5.345 -0.000) 5.345 1.832 ( -0.000 -1.932 -0.000) 1.932 1.850 ( 0.000 0.914 0.000) 0.914 1.881 ( -0.000 -1.336 -0.000) 1.336 1.897 ( -0.000 -1.157 -0.000) 1.157 1.956 ( -0.000 -0.658 -0.000) 0.658 1.964 ( -0.000 -5.256 -0.000) 5.256 2.010 ( -0.000 -1.555 -0.000) 1.555 2.011 ( -0.000 -5.196 -0.000) 5.196 2.064 ( 0.000 0.447 0.000) 0.447 2.089 ( -0.000 -2.997 -0.000) 2.997 2.115 ( -0.000 -1.750 -0.000) 1.750 2.125 ( -0.000 -0.662 -0.000) 0.662 2.161 ( -0.000 -0.199 -0.000) 0.199 2.179 ( -0.000 -1.848 -0.000) 1.848 2.194 ( -0.000 -2.364 -0.000) 2.364 2.195 ( -0.000 -3.184 -0.000) 3.184 2.227 ( -0.000 -3.876 -0.000) 3.876 2.246 ( -0.000 -4.396 -0.000) 4.396 2.318 ( -0.000 -0.268 -0.000) 0.268 2.375 ( 0.000 3.686 0.000) 3.686 2.382 ( -0.000 -4.015 -0.000) 4.015 2.410 ( -0.000 -0.057 -0.000) 0.057 2.427 ( -0.000 -1.405 -0.000) 1.405 2.445 ( 0.000 0.020 0.000) 0.020 2.473 ( 0.000 1.733 0.000) 1.733 2.532 ( 0.000 3.204 0.000) 3.204 2.547 ( -0.000 -1.929 -0.000) 1.929 2.592 ( 0.000 0.097 0.000) 0.097 2.612 ( 0.000 4.424 0.000) 4.424 2.617 ( 0.000 1.431 0.000) 1.431 2.672 ( -0.000 -3.367 -0.000) 3.367 2.700 ( -0.000 -2.140 -0.000) 2.140 2.750 ( 0.000 9.599 0.000) 9.599 2.804 ( 0.000 2.647 0.000) 2.647 2.807 ( 0.000 4.175 0.000) 4.175 2.838 ( -0.000 -0.204 -0.000) 0.204 2.886 ( 0.000 4.231 0.000) 4.231 2.918 ( 0.000 1.356 0.000) 1.356 2.922 ( 0.000 1.920 0.000) 1.920 2.976 ( 0.000 3.936 0.000) 3.936 2.997 ( 0.000 2.347 0.000) 2.347 3.018 ( 0.000 3.851 0.000) 3.851 3.024 ( 0.000 4.511 0.000) 4.511 3.057 ( 0.000 4.260 0.000) 4.260 3.077 ( 0.000 1.707 0.000) 1.707 3.091 ( 0.000 1.359 0.000) 1.359 3.134 ( 0.000 3.632 0.000) 3.632 3.148 ( 0.000 3.606 0.000) 3.606 3.182 ( 0.000 0.837 0.000) 0.837 3.216 ( 0.000 1.603 0.000) 1.603 3.227 ( 0.000 4.378 0.000) 4.378 3.235 ( 0.000 0.742 0.000) 0.742 3.248 ( 0.000 1.194 0.000) 1.194 3.280 ( 0.000 0.594 0.000) 0.594 3.306 ( -0.000 -5.070 -0.000) 5.070 3.306 ( 0.000 2.507 0.000) 2.507 3.333 ( 0.000 2.610 0.000) 2.610 3.358 ( 0.000 2.760 0.000) 2.760 3.399 ( 0.000 0.227 0.000) 0.227 3.408 ( 0.000 2.963 0.000) 2.963 3.463 ( 0.000 0.457 0.000) 0.457 3.465 ( 0.000 1.839 0.000) 1.839 3.483 ( 0.000 1.959 0.000) 1.959 3.529 ( -0.000 -4.249 -0.000) 4.249 3.534 ( -0.000 -1.453 -0.000) 1.453 3.556 ( -0.000 -1.038 -0.000) 1.038 3.567 ( -0.000 -0.439 -0.000) 0.439 3.584 ( 0.000 1.247 0.000) 1.247 3.588 ( 0.000 0.261 0.000) 0.261 3.623 ( -0.000 -1.436 -0.000) 1.436 3.629 ( -0.000 -2.466 -0.000) 2.466 3.641 ( -0.000 -0.811 -0.000) 0.811 3.672 ( 0.000 2.995 0.000) 2.995 3.709 ( 0.000 1.274 0.000) 1.274 3.716 ( -0.000 -0.985 -0.000) 0.985 3.772 ( -0.000 -0.886 -0.000) 0.886 3.772 ( -0.000 -1.769 -0.000) 1.769 3.789 ( 0.000 0.100 0.000) 0.100 3.791 ( 0.000 1.865 0.000) 1.865 3.824 ( -0.000 -1.193 -0.000) 1.193 3.828 ( -0.000 -2.706 -0.000) 2.706 3.881 ( 0.000 0.186 0.000) 0.186 3.906 ( -0.000 -3.295 -0.000) 3.295 3.936 ( -0.000 -1.432 -0.000) 1.432 3.940 ( -0.000 -0.294 -0.000) 0.294 3.983 ( -0.000 -1.399 -0.000) 1.399 3.991 ( -0.000 -1.370 -0.000) 1.370 4.036 ( -0.000 -5.371 -0.000) 5.371 4.058 ( -0.000 -2.459 -0.000) 2.459 4.072 ( -0.000 -0.811 -0.000) 0.811 4.104 ( 0.000 0.028 0.000) 0.028 4.108 ( -0.000 -0.642 -0.000) 0.642 4.163 ( -0.000 -0.602 -0.000) 0.602 4.171 ( -0.000 -2.081 -0.000) 2.081 4.186 ( -0.000 -0.949 -0.000) 0.949 4.198 ( -0.000 -0.992 -0.000) 0.992 4.218 ( -0.000 -2.776 -0.000) 2.776 4.259 ( -0.000 -3.043 -0.000) 3.043 4.291 ( -0.000 -2.644 -0.000) 2.644 4.313 ( -0.000 -0.351 -0.000) 0.351 4.314 ( 0.000 1.004 0.000) 1.004 4.352 ( -0.000 -5.293 -0.000) 5.293 4.654 ( 0.000 4.108 0.000) 4.108 4.674 ( 0.000 2.394 0.000) 2.394 ======================= Grid point 60 (18/18) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 -0.000 0.000) 0.000 0.663 ( 0.000 -0.000 0.000) 0.000 0.663 ( 0.000 -0.000 0.000) 0.000 0.663 ( 0.000 -0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 -0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 -0.000 0.000) 0.000 1.615 ( 0.000 -0.000 0.000) 0.000 1.668 ( 0.000 -0.000 0.000) 0.000 1.668 ( 0.000 -0.000 0.000) 0.000 1.792 ( 0.000 -0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 -0.000 0.000) 0.000 1.821 ( 0.000 -0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 -0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 -0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 -0.000 0.000) 0.000 1.948 ( 0.000 -0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 -0.000 0.000) 0.000 2.313 ( 0.000 -0.000 0.000) 0.000 2.313 ( 0.000 -0.000 0.000) 0.000 2.414 ( 0.000 -0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 -0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 -0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 -0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 -0.000 0.000) 0.000 3.462 ( 0.000 -0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 -0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 -0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 -0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 -0.000 0.000) 0.000 3.979 ( 0.000 -0.000 0.000) 0.000 3.979 ( 0.000 -0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 -0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 -0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 -0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12000 10.0 253.130 253.130 241.321 0.000 0.000 0.000 3/12000 20.0 38.750 38.750 33.870 0.000 -0.000 0.000 3/12000 30.0 13.463 13.463 11.597 0.000 -0.000 0.000 3/12000 40.0 7.308 7.308 6.203 0.000 -0.000 0.000 3/12000 50.0 4.952 4.952 4.128 0.000 -0.000 0.000 3/12000 60.0 3.769 3.769 3.087 0.000 -0.000 0.000 3/12000 70.0 3.064 3.064 2.473 0.000 -0.000 0.000 3/12000 80.0 2.594 2.594 2.069 0.000 -0.000 0.000 3/12000 90.0 2.258 2.258 1.783 0.000 -0.000 0.000 3/12000 100.0 2.003 2.003 1.569 0.000 -0.000 0.000 3/12000 110.0 1.803 1.803 1.403 0.000 -0.000 0.000 3/12000 120.0 1.641 1.641 1.271 0.000 -0.000 0.000 3/12000 130.0 1.506 1.506 1.162 0.000 -0.000 0.000 3/12000 140.0 1.393 1.393 1.070 0.000 -0.000 0.000 3/12000 150.0 1.296 1.296 0.993 0.000 -0.000 0.000 3/12000 160.0 1.212 1.212 0.926 0.000 -0.000 0.000 3/12000 170.0 1.139 1.139 0.868 0.000 -0.000 0.000 3/12000 180.0 1.074 1.074 0.817 0.000 -0.000 0.000 3/12000 190.0 1.016 1.016 0.772 0.000 -0.000 0.000 3/12000 200.0 0.964 0.964 0.732 0.000 -0.000 0.000 3/12000 210.0 0.918 0.918 0.695 0.000 -0.000 0.000 3/12000 220.0 0.875 0.875 0.663 0.000 -0.000 0.000 3/12000 230.0 0.837 0.837 0.633 0.000 -0.000 0.000 3/12000 240.0 0.802 0.802 0.606 0.000 -0.000 0.000 3/12000 250.0 0.769 0.769 0.581 0.000 -0.000 0.000 3/12000 260.0 0.740 0.740 0.558 0.000 -0.000 0.000 3/12000 270.0 0.712 0.712 0.537 0.000 -0.000 0.000 3/12000 280.0 0.686 0.686 0.517 0.000 -0.000 0.000 3/12000 290.0 0.663 0.663 0.499 0.000 -0.000 0.000 3/12000 300.0 0.640 0.640 0.482 0.000 -0.000 0.000 3/12000 310.0 0.620 0.620 0.466 0.000 -0.000 0.000 3/12000 320.0 0.600 0.600 0.451 0.000 -0.000 0.000 3/12000 330.0 0.582 0.582 0.438 0.000 -0.000 0.000 3/12000 340.0 0.565 0.565 0.425 0.000 -0.000 0.000 3/12000 350.0 0.549 0.549 0.412 0.000 -0.000 0.000 3/12000 360.0 0.533 0.533 0.401 0.000 -0.000 0.000 3/12000 370.0 0.519 0.519 0.390 0.000 -0.000 0.000 3/12000 380.0 0.505 0.505 0.379 0.000 -0.000 0.000 3/12000 390.0 0.492 0.492 0.370 0.000 -0.000 0.000 3/12000 400.0 0.480 0.480 0.360 0.000 -0.000 0.000 3/12000 410.0 0.468 0.468 0.351 0.000 -0.000 0.000 3/12000 420.0 0.457 0.457 0.343 0.000 -0.000 0.000 3/12000 430.0 0.447 0.447 0.335 0.000 -0.000 0.000 3/12000 440.0 0.436 0.436 0.327 0.000 -0.000 0.000 3/12000 450.0 0.427 0.427 0.320 0.000 -0.000 0.000 3/12000 460.0 0.417 0.417 0.313 0.000 -0.000 0.000 3/12000 470.0 0.409 0.409 0.306 0.000 -0.000 0.000 3/12000 480.0 0.400 0.400 0.300 0.000 -0.000 0.000 3/12000 490.0 0.392 0.392 0.294 0.000 -0.000 0.000 3/12000 500.0 0.384 0.384 0.288 0.000 -0.000 0.000 3/12000 510.0 0.377 0.377 0.282 0.000 -0.000 0.000 3/12000 520.0 0.369 0.369 0.277 0.000 -0.000 0.000 3/12000 530.0 0.362 0.362 0.271 0.000 -0.000 0.000 3/12000 540.0 0.356 0.356 0.266 0.000 -0.000 0.000 3/12000 550.0 0.349 0.349 0.261 0.000 -0.000 0.000 3/12000 560.0 0.343 0.343 0.257 0.000 -0.000 0.000 3/12000 570.0 0.337 0.337 0.252 0.000 -0.000 0.000 3/12000 580.0 0.331 0.331 0.248 0.000 -0.000 0.000 3/12000 590.0 0.326 0.326 0.244 0.000 -0.000 0.000 3/12000 600.0 0.320 0.320 0.240 0.000 -0.000 0.000 3/12000 610.0 0.315 0.315 0.236 0.000 -0.000 0.000 3/12000 620.0 0.310 0.310 0.232 0.000 -0.000 0.000 3/12000 630.0 0.305 0.305 0.228 0.000 -0.000 0.000 3/12000 640.0 0.300 0.300 0.225 0.000 -0.000 0.000 3/12000 650.0 0.296 0.296 0.221 0.000 -0.000 0.000 3/12000 660.0 0.291 0.291 0.218 0.000 -0.000 0.000 3/12000 670.0 0.287 0.287 0.214 0.000 -0.000 0.000 3/12000 680.0 0.283 0.283 0.211 0.000 -0.000 0.000 3/12000 690.0 0.278 0.278 0.208 0.000 -0.000 0.000 3/12000 700.0 0.274 0.274 0.205 0.000 -0.000 0.000 3/12000 710.0 0.271 0.271 0.202 0.000 -0.000 0.000 3/12000 720.0 0.267 0.267 0.200 0.000 -0.000 0.000 3/12000 730.0 0.263 0.263 0.197 0.000 -0.000 0.000 3/12000 740.0 0.260 0.260 0.194 0.000 -0.000 0.000 3/12000 750.0 0.256 0.256 0.192 0.000 -0.000 0.000 3/12000 760.0 0.253 0.253 0.189 0.000 -0.000 0.000 3/12000 770.0 0.250 0.250 0.187 0.000 -0.000 0.000 3/12000 780.0 0.246 0.246 0.184 0.000 -0.000 0.000 3/12000 790.0 0.243 0.243 0.182 0.000 -0.000 0.000 3/12000 800.0 0.240 0.240 0.180 0.000 -0.000 0.000 3/12000 810.0 0.237 0.237 0.177 0.000 -0.000 0.000 3/12000 820.0 0.234 0.234 0.175 0.000 -0.000 0.000 3/12000 830.0 0.232 0.232 0.173 0.000 -0.000 0.000 3/12000 840.0 0.229 0.229 0.171 0.000 -0.000 0.000 3/12000 850.0 0.226 0.226 0.169 0.000 -0.000 0.000 3/12000 860.0 0.223 0.223 0.167 0.000 -0.000 0.000 3/12000 870.0 0.221 0.221 0.165 0.000 -0.000 0.000 3/12000 880.0 0.218 0.218 0.163 0.000 -0.000 0.000 3/12000 890.0 0.216 0.216 0.161 0.000 -0.000 0.000 3/12000 900.0 0.214 0.214 0.160 0.000 -0.000 0.000 3/12000 910.0 0.211 0.211 0.158 0.000 -0.000 0.000 3/12000 920.0 0.209 0.209 0.156 0.000 -0.000 0.000 3/12000 930.0 0.207 0.207 0.154 0.000 -0.000 0.000 3/12000 940.0 0.204 0.204 0.153 0.000 -0.000 0.000 3/12000 950.0 0.202 0.202 0.151 0.000 -0.000 0.000 3/12000 960.0 0.200 0.200 0.150 0.000 -0.000 0.000 3/12000 970.0 0.198 0.198 0.148 0.000 -0.000 0.000 3/12000 980.0 0.196 0.196 0.147 0.000 -0.000 0.000 3/12000 990.0 0.194 0.194 0.145 0.000 -0.000 0.000 3/12000 1000.0 0.192 0.192 0.144 0.000 -0.000 0.000 3/12000 Thermal conductivity related properties were written into "kappa-m1520.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:21:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|